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 43c9_1_F DATA FIRST_RESID 0 DATA SEQUENCE GQVQLVESGP GLVAPSQSLS ITcTVSGISL SRYNVHWVRQ SPGKGLEWLG DATA SEQUENCE MIWGGGSIEY NPALKSRLSI SKDNSKSQIF LKLQTDDSAM YYcVSYGYGG DATA SEQUENCE FSYWGQGTLV TVS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.885 174.900 -0.024 0.000 0.946 0 G CA 0.000 45.107 45.100 0.011 0.000 0.502 1 Q N 0.627 120.403 119.800 -0.041 0.000 2.628 1 Q HA 0.221 4.561 4.340 -0.000 0.000 0.234 1 Q C -0.794 175.127 176.000 -0.133 0.000 1.348 1 Q CA 0.145 55.905 55.803 -0.071 0.000 0.865 1 Q CB 0.401 29.106 28.738 -0.055 0.000 1.671 1 Q HN 0.251 nan 8.270 nan 0.000 0.552 2 V N 2.715 122.510 119.914 -0.198 0.000 2.722 2 V HA 0.174 4.294 4.120 -0.000 0.000 0.260 2 V C -0.743 175.133 176.094 -0.362 0.000 0.941 2 V CA -0.491 61.574 62.300 -0.392 0.000 0.888 2 V CB 1.459 32.876 31.823 -0.678 0.000 1.059 2 V HN 0.688 nan 8.190 nan 0.000 0.486 3 Q N 3.563 123.210 119.800 -0.255 0.000 2.309 3 Q HA 0.757 5.097 4.340 -0.000 0.000 0.264 3 Q C -1.478 174.414 176.000 -0.179 0.000 1.008 3 Q CA -0.713 54.989 55.803 -0.169 0.000 0.853 3 Q CB 2.235 30.914 28.738 -0.099 0.000 1.314 3 Q HN 0.661 nan 8.270 nan 0.000 0.448 4 L N 3.642 124.786 121.223 -0.131 0.000 2.319 4 L HA 0.569 4.909 4.340 -0.000 0.000 0.281 4 L C -1.046 175.791 176.870 -0.054 0.000 1.005 4 L CA -0.945 53.816 54.840 -0.132 0.000 0.828 4 L CB 1.686 43.654 42.059 -0.153 0.000 1.227 4 L HN 0.354 nan 8.230 nan 0.000 0.415 5 V N 2.595 122.480 119.914 -0.049 0.000 2.409 5 V HA 0.264 4.384 4.120 -0.000 0.000 0.290 5 V C -0.402 175.707 176.094 0.025 0.000 1.017 5 V CA -0.714 61.588 62.300 0.002 0.000 0.841 5 V CB 1.846 33.667 31.823 -0.003 0.000 1.003 5 V HN 0.669 nan 8.190 nan 0.000 0.426 6 E N 2.344 122.590 120.200 0.077 0.000 2.259 6 E HA 0.480 4.830 4.350 -0.000 0.000 0.281 6 E C -0.028 176.630 176.600 0.098 0.000 1.027 6 E CA 0.025 56.506 56.400 0.136 0.000 0.838 6 E CB 1.471 31.310 29.700 0.232 0.000 1.066 6 E HN 0.584 nan 8.360 nan 0.000 0.401 7 S N 2.153 117.911 115.700 0.096 0.000 2.449 7 S HA 0.798 5.268 4.470 -0.000 0.000 0.310 7 S C -0.132 174.495 174.600 0.046 0.000 1.096 7 S CA -0.192 58.045 58.200 0.061 0.000 1.095 7 S CB 0.598 63.834 63.200 0.061 0.000 1.007 7 S HN 0.575 nan 8.310 nan 0.000 0.474 8 G N 3.228 112.033 108.800 0.009 0.000 2.921 8 G HA2 0.650 4.610 3.960 -0.000 0.000 0.291 8 G HA3 0.650 4.610 3.960 -0.000 0.000 0.291 8 G C -2.098 172.776 174.900 -0.043 0.000 1.370 8 G CA -0.890 44.187 45.100 -0.038 0.000 0.847 8 G HN 0.546 nan 8.290 nan 0.000 0.532 9 P HA 0.195 nan 4.420 nan 0.000 0.234 9 P C 1.301 178.573 177.300 -0.047 0.000 1.175 9 P CA 1.474 64.540 63.100 -0.057 0.000 0.801 9 P CB 1.015 32.671 31.700 -0.074 0.000 0.891 10 G N 0.790 109.559 108.800 -0.052 0.000 3.675 10 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.275 10 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.275 10 G C -0.654 174.224 174.900 -0.036 0.000 1.648 10 G CA -0.052 45.028 45.100 -0.035 0.000 1.093 10 G HN 0.303 nan 8.290 nan 0.000 0.617 11 L N 1.107 122.312 121.223 -0.030 0.000 2.307 11 L HA 0.747 5.086 4.340 -0.000 0.000 0.282 11 L C 0.231 177.079 176.870 -0.036 0.000 1.051 11 L CA -0.508 54.316 54.840 -0.027 0.000 0.804 11 L CB 1.877 43.926 42.059 -0.018 0.000 1.197 11 L HN 0.531 nan 8.230 nan 0.000 0.431 12 V N 1.583 121.474 119.914 -0.038 0.000 2.971 12 V HA 0.759 4.879 4.120 -0.000 0.000 0.309 12 V C -0.208 175.865 176.094 -0.035 0.000 1.130 12 V CA -1.025 61.248 62.300 -0.045 0.000 0.964 12 V CB 1.884 33.667 31.823 -0.067 0.000 1.029 12 V HN 0.824 nan 8.190 nan 0.000 0.427 13 A N 4.850 127.650 122.820 -0.033 0.000 2.340 13 A HA 0.831 5.150 4.320 -0.000 0.000 0.268 13 A C -2.549 175.018 177.584 -0.029 0.000 1.100 13 A CA -1.407 50.614 52.037 -0.027 0.000 0.803 13 A CB 0.291 19.277 19.000 -0.024 0.000 1.043 13 A HN 0.637 nan 8.150 nan 0.000 0.488 14 P HA 0.222 nan 4.420 nan 0.000 0.271 14 P C 0.619 177.904 177.300 -0.025 0.000 1.244 14 P CA 0.604 63.690 63.100 -0.023 0.000 0.793 14 P CB 0.580 32.271 31.700 -0.015 0.000 0.984 15 S N -3.198 112.487 115.700 -0.025 0.000 2.981 15 S HA -0.179 4.291 4.470 -0.000 0.000 0.274 15 S C 0.532 175.112 174.600 -0.033 0.000 1.297 15 S CA 1.125 59.309 58.200 -0.026 0.000 1.266 15 S CB -1.304 61.883 63.200 -0.022 0.000 1.542 15 S HN 0.585 nan 8.310 nan 0.000 0.674 16 Q N 0.570 120.348 119.800 -0.038 0.000 2.199 16 Q HA 0.619 4.959 4.340 -0.000 0.000 0.205 16 Q C 0.146 176.111 176.000 -0.057 0.000 1.001 16 Q CA -0.192 55.584 55.803 -0.045 0.000 1.019 16 Q CB 1.356 30.066 28.738 -0.046 0.000 1.132 16 Q HN 0.527 nan 8.270 nan 0.000 0.530 17 S N 0.265 115.925 115.700 -0.065 0.000 2.532 17 S HA 0.575 5.045 4.470 -0.000 0.000 0.301 17 S C -0.620 173.919 174.600 -0.102 0.000 1.083 17 S CA -0.835 57.316 58.200 -0.081 0.000 1.025 17 S CB 1.404 64.559 63.200 -0.075 0.000 1.056 17 S HN 0.420 nan 8.310 nan 0.000 0.494 18 L N 1.581 122.724 121.223 -0.133 0.000 2.360 18 L HA 0.752 5.091 4.340 -0.000 0.000 0.271 18 L C -0.558 176.207 176.870 -0.175 0.000 1.057 18 L CA 0.245 54.976 54.840 -0.182 0.000 0.803 18 L CB 1.665 43.566 42.059 -0.264 0.000 1.207 18 L HN 0.852 nan 8.230 nan 0.000 0.445 19 S N 4.932 120.528 115.700 -0.175 0.000 2.446 19 S HA 0.536 5.006 4.470 -0.000 0.000 0.230 19 S C -0.665 173.869 174.600 -0.110 0.000 1.051 19 S CA -0.472 57.651 58.200 -0.129 0.000 1.113 19 S CB 0.294 63.448 63.200 -0.077 0.000 1.184 19 S HN 0.460 nan 8.310 nan 0.000 0.435 20 I N 1.974 122.443 120.570 -0.169 0.000 2.577 20 I HA 0.567 4.737 4.170 -0.000 0.000 0.305 20 I C -0.011 176.158 176.117 0.086 0.000 0.986 20 I CA -0.429 60.804 61.300 -0.112 0.000 1.189 20 I CB 2.087 39.905 38.000 -0.304 0.000 1.355 20 I HN 0.349 nan 8.210 nan 0.000 0.476 21 T N 3.366 118.041 114.554 0.203 0.000 2.881 21 T HA 0.185 4.534 4.350 -0.000 0.000 0.290 21 T C -1.058 173.766 174.700 0.207 0.000 1.000 21 T CA -0.344 61.897 62.100 0.234 0.000 0.978 21 T CB 1.384 70.374 68.868 0.203 0.000 0.997 21 T HN 0.657 nan 8.240 nan 0.000 0.443 22 c N 4.626 123.299 118.600 0.122 0.000 2.206 22 c HA 0.547 5.117 4.570 -0.000 0.000 0.324 22 c C 0.670 174.659 174.090 -0.168 0.000 1.120 22 c CA -0.252 56.044 56.329 -0.055 0.000 1.546 22 c CB -1.760 40.545 42.510 -0.342 0.000 2.023 22 c HN 0.904 nan 8.230 nan 0.000 0.448 23 T N 5.041 119.529 114.554 -0.109 0.000 2.794 23 T HA 0.399 4.749 4.350 -0.000 0.000 0.296 23 T C -0.075 174.544 174.700 -0.136 0.000 0.949 23 T CA 0.100 62.129 62.100 -0.120 0.000 1.101 23 T CB 0.685 69.514 68.868 -0.064 0.000 0.905 23 T HN 0.565 nan 8.240 nan 0.000 0.516 24 V N 4.306 124.123 119.914 -0.161 0.000 2.495 24 V HA 0.668 4.788 4.120 -0.000 0.000 0.298 24 V C -0.171 175.820 176.094 -0.171 0.000 1.031 24 V CA -0.842 61.344 62.300 -0.189 0.000 0.871 24 V CB 1.958 33.642 31.823 -0.232 0.000 0.988 24 V HN 1.021 nan 8.190 nan 0.000 0.432 25 S N 2.166 117.752 115.700 -0.189 0.000 2.672 25 S HA 0.828 5.297 4.470 -0.000 0.000 0.291 25 S C 0.344 174.816 174.600 -0.214 0.000 1.145 25 S CA 0.096 58.198 58.200 -0.165 0.000 1.013 25 S CB 1.718 64.849 63.200 -0.114 0.000 1.017 25 S HN 1.674 nan 8.310 nan 0.000 0.487 26 G N 2.254 110.931 108.800 -0.204 0.000 2.705 26 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.193 26 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.193 26 G C -0.148 174.610 174.900 -0.235 0.000 1.015 26 G CA -0.082 44.882 45.100 -0.226 0.000 0.743 26 G HN 1.426 nan 8.290 nan 0.000 0.476 27 I N 0.118 120.516 120.570 -0.286 0.000 3.002 27 I HA 0.854 5.024 4.170 -0.000 0.000 0.310 27 I C 0.006 176.056 176.117 -0.112 0.000 1.087 27 I CA -0.696 60.453 61.300 -0.251 0.000 1.017 27 I CB 2.329 39.959 38.000 -0.617 0.000 1.226 27 I HN 0.253 nan 8.210 nan 0.000 0.443 28 S N 3.943 119.660 115.700 0.028 0.000 2.508 28 S HA 0.483 4.953 4.470 -0.000 0.000 0.284 28 S C 0.729 175.406 174.600 0.127 0.000 1.192 28 S CA -0.897 57.341 58.200 0.063 0.000 1.070 28 S CB 1.707 64.960 63.200 0.088 0.000 1.004 28 S HN 0.743 nan 8.310 nan 0.000 0.493 29 L N 2.352 123.618 121.223 0.070 0.000 2.109 29 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 29 L C 2.871 179.816 176.870 0.125 0.000 1.086 29 L CA 1.304 56.196 54.840 0.087 0.000 0.760 29 L CB -0.961 41.111 42.059 0.022 0.000 0.910 29 L HN 0.922 nan 8.230 nan 0.000 0.437 30 S N -0.106 115.657 115.700 0.105 0.000 2.419 30 S HA -0.265 4.205 4.470 -0.000 0.000 0.235 30 S C 2.057 176.727 174.600 0.116 0.000 1.019 30 S CA 1.165 59.427 58.200 0.104 0.000 0.982 30 S CB -0.450 62.800 63.200 0.084 0.000 0.789 30 S HN 0.395 nan 8.310 nan 0.000 0.490 31 R N -0.558 120.025 120.500 0.139 0.000 2.161 31 R HA 0.186 4.526 4.340 -0.000 0.000 0.213 31 R C -0.479 175.795 176.300 -0.043 0.000 1.055 31 R CA 0.519 56.673 56.100 0.091 0.000 0.996 31 R CB 0.122 30.519 30.300 0.163 0.000 0.901 31 R HN 0.446 nan 8.270 nan 0.000 0.456 32 Y N 0.156 120.496 120.300 0.066 0.000 2.409 32 Y HA 0.317 4.867 4.550 -0.000 0.000 0.339 32 Y C -0.383 175.529 175.900 0.020 0.000 1.033 32 Y CA -1.197 56.928 58.100 0.041 0.000 1.094 32 Y CB 1.480 39.934 38.460 -0.010 0.000 1.210 32 Y HN -0.112 nan 8.280 nan 0.000 0.456 33 N N 1.904 120.673 118.700 0.115 0.000 2.426 33 N HA 0.358 5.097 4.740 -0.000 0.000 0.275 33 N C -1.312 174.206 175.510 0.014 0.000 1.019 33 N CA -0.298 52.755 53.050 0.005 0.000 0.941 33 N CB 1.899 40.293 38.487 -0.155 0.000 1.123 33 N HN 0.246 nan 8.380 nan 0.000 0.486 34 V N 3.232 123.112 119.914 -0.057 0.000 2.384 34 V HA 0.248 4.368 4.120 -0.000 0.000 0.287 34 V C 0.176 176.188 176.094 -0.137 0.000 1.020 34 V CA -0.690 61.522 62.300 -0.147 0.000 0.850 34 V CB 0.758 32.412 31.823 -0.281 0.000 0.987 34 V HN 0.581 nan 8.190 nan 0.000 0.436 35 H N 2.672 121.528 119.070 -0.356 0.000 2.472 35 H HA 0.309 4.865 4.556 -0.000 0.000 0.335 35 H C -1.238 173.829 175.328 -0.434 0.000 1.136 35 H CA -0.538 55.336 56.048 -0.290 0.000 1.264 35 H CB 1.729 31.440 29.762 -0.085 0.000 1.486 35 H HN 0.598 nan 8.280 nan 0.000 0.517 36 W N 2.840 124.007 121.300 -0.222 0.000 2.376 36 W HA 0.415 5.075 4.660 -0.000 0.000 0.312 36 W C -0.843 175.520 176.519 -0.259 0.000 1.060 36 W CA -0.372 56.855 57.345 -0.197 0.000 1.221 36 W CB 1.247 30.601 29.460 -0.177 0.000 1.281 36 W HN 0.193 nan 8.180 nan 0.000 0.456 37 V N 4.007 124.049 119.914 0.212 0.000 3.102 37 V HA 0.659 4.779 4.120 -0.000 0.000 0.312 37 V C -0.413 175.775 176.094 0.158 0.000 1.135 37 V CA -1.360 61.023 62.300 0.137 0.000 1.022 37 V CB 2.376 34.294 31.823 0.157 0.000 1.056 37 V HN 0.550 nan 8.190 nan 0.000 0.436 38 R N 1.689 122.210 120.500 0.034 0.000 2.740 38 R HA 0.778 5.118 4.340 -0.000 0.000 0.273 38 R C -1.474 174.824 176.300 -0.003 0.000 0.998 38 R CA -0.832 55.143 56.100 -0.209 0.000 0.900 38 R CB 2.344 32.120 30.300 -0.873 0.000 1.223 38 R HN 0.683 nan 8.270 nan 0.000 0.466 39 Q N 1.716 121.521 119.800 0.009 0.000 2.347 39 Q HA 0.524 4.864 4.340 -0.000 0.000 0.271 39 Q C -1.625 174.393 176.000 0.029 0.000 1.064 39 Q CA -0.693 55.163 55.803 0.088 0.000 0.800 39 Q CB 2.694 31.575 28.738 0.240 0.000 1.304 39 Q HN 0.811 nan 8.270 nan 0.000 0.438 40 S N 3.051 118.772 115.700 0.034 0.000 2.537 40 S HA 0.383 4.852 4.470 -0.000 0.000 0.270 40 S C -2.319 172.299 174.600 0.030 0.000 1.142 40 S CA -0.855 57.361 58.200 0.027 0.000 0.870 40 S CB 1.849 65.061 63.200 0.020 0.000 1.112 40 S HN 0.619 nan 8.310 nan 0.000 0.466 41 P HA 0.025 nan 4.420 nan 0.000 0.223 41 P C 1.228 178.541 177.300 0.022 0.000 1.151 41 P CA 0.910 64.023 63.100 0.023 0.000 0.787 41 P CB -0.081 31.630 31.700 0.018 0.000 0.788 42 G N 0.444 109.257 108.800 0.023 0.000 2.459 42 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.213 42 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.213 42 G C 1.560 176.476 174.900 0.026 0.000 1.155 42 G CA 0.175 45.288 45.100 0.022 0.000 0.811 42 G HN 0.241 nan 8.290 nan 0.000 0.534 43 K N 0.328 120.745 120.400 0.029 0.000 2.374 43 K HA 0.285 4.604 4.320 -0.000 0.000 0.196 43 K C 1.515 178.140 176.600 0.042 0.000 1.023 43 K CA 0.290 56.597 56.287 0.033 0.000 1.103 43 K CB 0.586 33.104 32.500 0.030 0.000 0.848 43 K HN 0.350 nan 8.250 nan 0.000 0.528 44 G N 2.057 110.882 108.800 0.041 0.000 2.578 44 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.275 44 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.275 44 G C -0.362 174.581 174.900 0.072 0.000 1.271 44 G CA -0.505 44.626 45.100 0.051 0.000 0.941 44 G HN 0.178 nan 8.290 nan 0.000 0.564 45 L N 0.942 122.221 121.223 0.094 0.000 2.305 45 L HA 0.551 4.891 4.340 -0.000 0.000 0.281 45 L C 0.544 177.504 176.870 0.150 0.000 1.085 45 L CA 0.016 54.942 54.840 0.142 0.000 0.813 45 L CB 1.122 43.282 42.059 0.168 0.000 1.157 45 L HN 0.590 nan 8.230 nan 0.000 0.436 46 E N 2.414 122.710 120.200 0.161 0.000 2.263 46 E HA 0.124 4.474 4.350 -0.000 0.000 0.268 46 E C -1.707 175.018 176.600 0.209 0.000 0.884 46 E CA -0.687 55.810 56.400 0.162 0.000 0.766 46 E CB 2.024 31.774 29.700 0.084 0.000 1.196 46 E HN 0.431 nan 8.360 nan 0.000 0.416 47 W N 5.642 126.995 121.300 0.089 0.000 2.335 47 W HA 0.237 4.896 4.660 -0.000 0.000 0.306 47 W C -0.194 176.379 176.519 0.091 0.000 1.216 47 W CA -0.141 57.261 57.345 0.094 0.000 1.237 47 W CB 0.468 29.975 29.460 0.078 0.000 1.243 47 W HN 0.627 nan 8.180 nan 0.000 0.493 48 L N 5.222 126.104 121.223 -0.569 0.000 2.200 48 L HA 0.491 4.831 4.340 -0.000 0.000 0.200 48 L C 1.350 177.711 176.870 -0.850 0.000 1.072 48 L CA 0.754 55.318 54.840 -0.460 0.000 0.787 48 L CB -0.654 41.288 42.059 -0.196 0.000 0.957 48 L HN 0.623 nan 8.230 nan 0.000 0.459 49 G N -0.547 107.382 108.800 -1.452 0.000 2.321 49 G HA2 0.480 4.439 3.960 -0.000 0.000 0.296 49 G HA3 0.480 4.439 3.960 -0.000 0.000 0.296 49 G C -1.520 172.910 174.900 -0.783 0.000 1.287 49 G CA -0.147 44.216 45.100 -1.228 0.000 0.846 49 G HN -0.003 nan 8.290 nan 0.000 0.508 50 M N -1.434 117.940 119.600 -0.377 0.000 2.949 50 M HA 0.839 5.319 4.480 -0.000 0.000 0.270 50 M C -2.116 174.046 176.300 -0.230 0.000 1.221 50 M CA -1.032 54.083 55.300 -0.309 0.000 0.818 50 M CB 2.317 34.595 32.600 -0.536 0.000 1.635 50 M HN 1.075 nan 8.290 nan 0.000 0.492 51 I N 1.561 121.998 120.570 -0.222 0.000 2.563 51 I HA 0.500 4.670 4.170 -0.000 0.000 0.285 51 I C -1.735 174.323 176.117 -0.098 0.000 1.123 51 I CA -0.195 61.051 61.300 -0.090 0.000 1.059 51 I CB 1.298 39.296 38.000 -0.002 0.000 1.229 51 I HN 0.881 nan 8.210 nan 0.000 0.442 52 W N 5.108 126.424 121.300 0.027 0.000 2.123 52 W HA 0.329 4.989 4.660 -0.000 0.000 0.351 52 W C 1.726 178.274 176.519 0.048 0.000 1.292 52 W CA 0.720 58.093 57.345 0.047 0.000 1.263 52 W CB 0.422 29.904 29.460 0.037 0.000 1.165 52 W HN 0.669 nan 8.180 nan 0.000 0.590 53 G N 0.765 109.740 108.800 0.290 0.000 2.450 53 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 53 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 53 G C 1.533 176.540 174.900 0.177 0.000 1.130 53 G CA 0.861 46.075 45.100 0.189 0.000 0.760 53 G HN 0.792 nan 8.290 nan 0.000 0.557 54 G N -0.250 108.680 108.800 0.217 0.000 2.708 54 G HA2 0.333 4.293 3.960 -0.000 0.000 0.210 54 G HA3 0.333 4.293 3.960 -0.000 0.000 0.210 54 G C 1.317 176.300 174.900 0.138 0.000 1.141 54 G CA 0.558 45.745 45.100 0.145 0.000 0.788 54 G HN 1.459 nan 8.290 nan 0.000 0.531 55 G N -0.971 107.930 108.800 0.169 0.000 2.143 55 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.249 55 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.249 55 G C 0.477 175.469 174.900 0.153 0.000 0.981 55 G CA 0.568 45.752 45.100 0.140 0.000 0.665 55 G HN 0.998 nan 8.290 nan 0.000 0.528 56 S N -0.201 115.633 115.700 0.223 0.000 2.537 56 S HA 0.723 5.193 4.470 -0.000 0.000 0.275 56 S C 0.452 175.215 174.600 0.271 0.000 1.272 56 S CA -0.604 57.731 58.200 0.225 0.000 1.050 56 S CB 0.415 63.721 63.200 0.177 0.000 0.961 56 S HN 0.444 nan 8.310 nan 0.000 0.496 57 I N 3.689 124.341 120.570 0.137 0.000 2.474 57 I HA 0.489 4.659 4.170 -0.000 0.000 0.294 57 I C -0.224 175.840 176.117 -0.089 0.000 1.005 57 I CA -0.542 60.744 61.300 -0.023 0.000 1.113 57 I CB 1.951 39.868 38.000 -0.138 0.000 1.289 57 I HN 0.601 nan 8.210 nan 0.000 0.436 58 E N 5.056 125.145 120.200 -0.184 0.000 2.256 58 E HA 0.499 4.849 4.350 -0.000 0.000 0.268 58 E C -1.784 174.684 176.600 -0.221 0.000 0.877 58 E CA -0.746 55.625 56.400 -0.048 0.000 0.757 58 E CB 2.559 32.413 29.700 0.256 0.000 1.183 58 E HN 0.342 nan 8.360 nan 0.000 0.418 59 Y N 0.511 120.913 120.300 0.170 0.000 2.549 59 Y HA 0.249 4.799 4.550 -0.000 0.000 0.339 59 Y C 0.558 176.576 175.900 0.197 0.000 1.053 59 Y CA -1.176 56.965 58.100 0.068 0.000 1.105 59 Y CB 1.056 39.542 38.460 0.043 0.000 1.258 59 Y HN 0.416 nan 8.280 nan 0.000 0.478 60 N N 3.943 122.818 118.700 0.292 0.000 2.497 60 N HA 0.047 4.787 4.740 -0.000 0.000 0.268 60 N C -1.712 173.946 175.510 0.246 0.000 1.171 60 N CA -1.542 51.720 53.050 0.353 0.000 0.948 60 N CB 1.161 39.791 38.487 0.238 0.000 1.069 60 N HN 0.358 nan 8.380 nan 0.000 0.460 61 P HA -0.200 nan 4.420 nan 0.000 0.215 61 P C 0.824 178.184 177.300 0.100 0.000 1.157 61 P CA 1.670 64.857 63.100 0.145 0.000 0.874 61 P CB 0.037 31.809 31.700 0.122 0.000 0.790 62 A N -0.269 122.609 122.820 0.098 0.000 1.972 62 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 62 A C 2.242 179.855 177.584 0.048 0.000 1.169 62 A CA 1.441 53.519 52.037 0.067 0.000 0.635 62 A CB -1.310 17.733 19.000 0.071 0.000 0.810 62 A HN 0.237 nan 8.150 nan 0.000 0.446 63 L N -1.678 119.579 121.223 0.055 0.000 2.693 63 L HA 0.173 4.513 4.340 -0.000 0.000 0.235 63 L C 1.900 178.758 176.870 -0.021 0.000 1.127 63 L CA 0.149 55.000 54.840 0.019 0.000 0.914 63 L CB -0.133 41.943 42.059 0.027 0.000 1.193 63 L HN 0.318 nan 8.230 nan 0.000 0.502 64 K N 1.506 121.908 120.400 0.002 0.000 2.059 64 K HA -0.258 4.062 4.320 -0.000 0.000 0.212 64 K C 2.302 178.790 176.600 -0.187 0.000 1.050 64 K CA 2.336 58.580 56.287 -0.071 0.000 0.927 64 K CB -0.016 32.500 32.500 0.027 0.000 0.714 64 K HN 0.435 nan 8.250 nan 0.000 0.447 65 S N 0.717 116.356 115.700 -0.101 0.000 2.365 65 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 65 S C 1.890 176.413 174.600 -0.129 0.000 1.039 65 S CA 1.471 59.610 58.200 -0.101 0.000 1.033 65 S CB -0.468 62.700 63.200 -0.053 0.000 0.887 65 S HN 0.424 nan 8.310 nan 0.000 0.447 66 R N 0.491 120.923 120.500 -0.114 0.000 2.210 66 R HA 0.395 4.735 4.340 -0.000 0.000 0.203 66 R C 0.573 176.785 176.300 -0.147 0.000 1.010 66 R CA 0.064 56.099 56.100 -0.108 0.000 1.008 66 R CB -0.313 29.946 30.300 -0.069 0.000 0.923 66 R HN 0.341 nan 8.270 nan 0.000 0.469 67 L N 0.274 121.372 121.223 -0.208 0.000 2.456 67 L HA 0.246 4.586 4.340 -0.000 0.000 0.257 67 L C 0.159 176.819 176.870 -0.349 0.000 1.162 67 L CA -0.314 54.391 54.840 -0.226 0.000 0.808 67 L CB 1.404 43.397 42.059 -0.111 0.000 1.136 67 L HN -0.009 nan 8.230 nan 0.000 0.466 68 S N 1.878 117.526 115.700 -0.086 0.000 2.605 68 S HA 0.570 5.039 4.470 -0.000 0.000 0.279 68 S C -1.210 173.543 174.600 0.255 0.000 1.166 68 S CA -0.607 57.640 58.200 0.078 0.000 0.975 68 S CB 0.647 63.840 63.200 -0.011 0.000 1.111 68 S HN 0.420 nan 8.310 nan 0.000 0.465 69 I N 3.925 124.758 120.570 0.438 0.000 2.545 69 I HA 0.690 4.859 4.170 -0.000 0.000 0.292 69 I C -0.057 176.214 176.117 0.256 0.000 1.040 69 I CA -0.509 60.966 61.300 0.293 0.000 1.068 69 I CB 2.382 40.506 38.000 0.207 0.000 1.251 69 I HN 0.790 nan 8.210 nan 0.000 0.424 70 S N 4.857 120.737 115.700 0.301 0.000 2.656 70 S HA 0.808 5.278 4.470 -0.000 0.000 0.273 70 S C -1.172 173.643 174.600 0.358 0.000 1.168 70 S CA -0.873 57.499 58.200 0.286 0.000 0.817 70 S CB 2.737 66.087 63.200 0.250 0.000 1.146 70 S HN 0.766 nan 8.310 nan 0.000 0.475 71 K N -0.544 120.037 120.400 0.302 0.000 2.533 71 K HA 0.746 5.066 4.320 -0.000 0.000 0.284 71 K C -2.285 174.459 176.600 0.241 0.000 1.025 71 K CA -0.772 55.648 56.287 0.223 0.000 0.900 71 K CB 1.679 34.225 32.500 0.077 0.000 1.519 71 K HN 0.527 nan 8.250 nan 0.000 0.432 72 D N 0.040 120.539 120.400 0.165 0.000 2.411 72 D HA 0.240 4.880 4.640 -0.000 0.000 0.239 72 D C -0.280 176.065 176.300 0.074 0.000 1.307 72 D CA -0.470 53.625 54.000 0.157 0.000 0.930 72 D CB 0.535 41.490 40.800 0.258 0.000 1.395 72 D HN 0.648 nan 8.370 nan 0.000 0.536 73 N N 0.853 119.588 118.700 0.058 0.000 2.137 73 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 73 N C 1.727 177.254 175.510 0.029 0.000 1.017 73 N CA 1.652 54.723 53.050 0.034 0.000 0.859 73 N CB -0.007 38.507 38.487 0.044 0.000 1.002 73 N HN 0.515 nan 8.380 nan 0.000 0.428 74 S N 1.261 116.986 115.700 0.042 0.000 2.365 74 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 74 S C 1.817 176.435 174.600 0.030 0.000 1.039 74 S CA 1.139 59.361 58.200 0.036 0.000 1.033 74 S CB -0.319 62.906 63.200 0.042 0.000 0.887 74 S HN 0.285 nan 8.310 nan 0.000 0.447 75 K N 0.662 121.087 120.400 0.043 0.000 2.426 75 K HA 0.191 4.511 4.320 -0.000 0.000 0.193 75 K C 0.278 176.879 176.600 0.001 0.000 1.028 75 K CA 0.549 56.858 56.287 0.037 0.000 1.047 75 K CB -0.051 32.496 32.500 0.079 0.000 0.821 75 K HN 0.316 nan 8.250 nan 0.000 0.513 76 S N 1.011 116.701 115.700 -0.015 0.000 3.783 76 S HA -0.154 4.316 4.470 -0.000 0.000 0.360 76 S C -1.051 173.477 174.600 -0.119 0.000 1.006 76 S CA 0.589 58.753 58.200 -0.060 0.000 1.115 76 S CB -0.922 62.241 63.200 -0.062 0.000 0.893 76 S HN 0.543 nan 8.310 nan 0.000 0.475 77 Q N -0.045 119.657 119.800 -0.163 0.000 2.372 77 Q HA 0.744 5.084 4.340 -0.000 0.000 0.273 77 Q C -1.013 174.664 176.000 -0.539 0.000 1.078 77 Q CA -0.871 54.704 55.803 -0.379 0.000 0.806 77 Q CB 1.555 30.004 28.738 -0.482 0.000 1.332 77 Q HN 0.410 nan 8.270 nan 0.000 0.435 78 I N 1.592 121.817 120.570 -0.575 0.000 2.465 78 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 78 I C -0.971 174.956 176.117 -0.317 0.000 1.014 78 I CA -0.242 60.840 61.300 -0.364 0.000 1.093 78 I CB 0.933 38.773 38.000 -0.266 0.000 1.267 78 I HN 0.408 nan 8.210 nan 0.000 0.431 79 F N 6.013 126.159 119.950 0.327 0.000 2.523 79 F HA 0.808 5.335 4.527 -0.000 0.000 0.329 79 F C -0.331 175.622 175.800 0.255 0.000 1.061 79 F CA -1.002 57.172 58.000 0.290 0.000 0.967 79 F CB 1.675 40.751 39.000 0.127 0.000 1.218 79 F HN 0.238 nan 8.300 nan 0.000 0.480 80 L N 2.310 123.570 121.223 0.062 0.000 2.472 80 L HA 0.617 4.956 4.340 -0.000 0.000 0.260 80 L C -1.441 175.272 176.870 -0.261 0.000 0.963 80 L CA -0.560 54.037 54.840 -0.405 0.000 0.829 80 L CB 2.068 43.229 42.059 -1.496 0.000 1.348 80 L HN 0.670 nan 8.230 nan 0.000 0.408 81 K N 4.735 125.016 120.400 -0.197 0.000 2.523 81 K HA 0.800 5.120 4.320 -0.000 0.000 0.257 81 K C -2.280 174.230 176.600 -0.150 0.000 0.932 81 K CA -0.603 55.590 56.287 -0.157 0.000 0.812 81 K CB 1.792 34.236 32.500 -0.093 0.000 1.326 81 K HN 0.763 nan 8.250 nan 0.000 0.433 82 L N 2.283 123.480 121.223 -0.043 0.000 2.612 82 L HA 0.373 4.713 4.340 -0.000 0.000 0.256 82 L C -1.466 175.391 176.870 -0.023 0.000 0.949 82 L CA -0.722 54.094 54.840 -0.039 0.000 0.867 82 L CB 2.833 44.860 42.059 -0.054 0.000 1.417 82 L HN 0.716 nan 8.230 nan 0.000 0.414 83 Q N -0.900 118.894 119.800 -0.010 0.000 2.421 83 Q HA 0.317 4.657 4.340 -0.000 0.000 0.280 83 Q C 0.486 176.490 176.000 0.007 0.000 1.085 83 Q CA -0.425 55.377 55.803 -0.002 0.000 0.807 83 Q CB 2.470 31.210 28.738 0.003 0.000 1.405 83 Q HN 0.774 nan 8.270 nan 0.000 0.419 84 T N -2.192 112.366 114.554 0.007 0.000 2.802 84 T HA -0.226 4.124 4.350 -0.000 0.000 0.269 84 T C 0.836 175.550 174.700 0.022 0.000 1.062 84 T CA 1.907 64.014 62.100 0.012 0.000 1.133 84 T CB -0.153 68.720 68.868 0.009 0.000 0.852 84 T HN 0.484 nan 8.240 nan 0.000 0.485 85 D N 1.575 121.989 120.400 0.024 0.000 2.264 85 D HA -0.046 4.594 4.640 -0.000 0.000 0.208 85 D C 1.627 177.958 176.300 0.051 0.000 0.966 85 D CA 0.761 54.781 54.000 0.033 0.000 0.864 85 D CB -0.374 40.443 40.800 0.029 0.000 0.933 85 D HN 0.472 nan 8.370 nan 0.000 0.499 86 D N 0.267 120.703 120.400 0.060 0.000 2.378 86 D HA -0.009 4.631 4.640 -0.000 0.000 0.227 86 D C 0.082 176.482 176.300 0.167 0.000 1.012 86 D CA 0.300 54.366 54.000 0.110 0.000 0.905 86 D CB 0.098 40.945 40.800 0.079 0.000 0.895 86 D HN -0.030 nan 8.370 nan 0.000 0.532 87 S N 0.370 116.135 115.700 0.108 0.000 2.531 87 S HA 0.478 4.948 4.470 -0.000 0.000 0.279 87 S C 0.319 175.006 174.600 0.144 0.000 1.305 87 S CA -0.332 57.939 58.200 0.118 0.000 1.058 87 S CB 1.409 64.645 63.200 0.059 0.000 0.899 87 S HN 0.352 nan 8.310 nan 0.000 0.493 88 A N 2.750 125.699 122.820 0.216 0.000 2.456 88 A HA 0.645 4.965 4.320 -0.000 0.000 0.294 88 A C -1.414 176.245 177.584 0.125 0.000 1.057 88 A CA -0.869 51.223 52.037 0.091 0.000 0.623 88 A CB 0.608 19.550 19.000 -0.096 0.000 1.338 88 A HN 0.641 nan 8.150 nan 0.000 0.464 89 M N 1.459 121.039 119.600 -0.033 0.000 2.069 89 M HA 0.606 5.086 4.480 -0.000 0.000 0.349 89 M C -1.911 174.219 176.300 -0.283 0.000 1.194 89 M CA -0.378 54.851 55.300 -0.118 0.000 1.081 89 M CB -0.658 31.830 32.600 -0.186 0.000 1.500 89 M HN 0.423 nan 8.290 nan 0.000 0.438 90 Y N 5.249 125.423 120.300 -0.210 0.000 2.393 90 Y HA 0.425 4.975 4.550 -0.000 0.000 0.338 90 Y C -0.956 174.936 175.900 -0.013 0.000 1.029 90 Y CA 0.297 58.363 58.100 -0.057 0.000 1.239 90 Y CB 0.264 38.712 38.460 -0.019 0.000 1.170 90 Y HN 0.571 nan 8.280 nan 0.000 0.515 91 Y N 1.097 121.620 120.300 0.372 0.000 2.570 91 Y HA 0.627 5.177 4.550 -0.000 0.000 0.345 91 Y C -0.146 175.821 175.900 0.112 0.000 1.014 91 Y CA -1.588 56.675 58.100 0.272 0.000 1.063 91 Y CB 1.399 40.013 38.460 0.256 0.000 1.272 91 Y HN 0.644 nan 8.280 nan 0.000 0.477 92 c N 0.052 118.594 118.600 -0.097 0.000 2.493 92 c HA 0.998 5.568 4.570 -0.000 0.000 0.326 92 c C -0.797 172.935 174.090 -0.596 0.000 1.200 92 c CA -1.104 54.821 56.329 -0.673 0.000 1.739 92 c CB 0.561 42.372 42.510 -1.166 0.000 2.300 92 c HN 0.571 nan 8.230 nan 0.000 0.500 93 V N 2.716 122.222 119.914 -0.681 0.000 2.733 93 V HA 0.699 4.819 4.120 -0.000 0.000 0.306 93 V C 0.011 175.703 176.094 -0.670 0.000 1.084 93 V CA -0.187 61.610 62.300 -0.837 0.000 0.905 93 V CB 1.714 32.770 31.823 -1.280 0.000 1.010 93 V HN 1.163 nan 8.190 nan 0.000 0.424 94 S N 3.527 118.856 115.700 -0.618 0.000 2.501 94 S HA 0.870 5.340 4.470 -0.000 0.000 0.301 94 S C -1.330 172.918 174.600 -0.586 0.000 1.096 94 S CA -0.648 57.307 58.200 -0.407 0.000 1.063 94 S CB 1.375 64.457 63.200 -0.196 0.000 1.042 94 S HN 0.525 nan 8.310 nan 0.000 0.494 95 Y N 0.318 120.490 120.300 -0.213 0.000 2.477 95 Y HA 0.785 5.334 4.550 -0.000 0.000 0.347 95 Y C 0.674 176.420 175.900 -0.257 0.000 0.981 95 Y CA -0.285 57.531 58.100 -0.474 0.000 1.033 95 Y CB 2.713 40.708 38.460 -0.775 0.000 1.245 95 Y HN 1.289 nan 8.280 nan 0.000 0.455 96 G N 0.859 109.550 108.800 -0.183 0.000 2.340 96 G HA2 0.334 4.294 3.960 -0.000 0.000 0.298 96 G HA3 0.334 4.294 3.960 -0.000 0.000 0.298 96 G C -2.331 172.419 174.900 -0.250 0.000 1.498 96 G CA -1.047 43.760 45.100 -0.489 0.000 0.847 96 G HN 0.357 nan 8.290 nan 0.000 0.594 97 Y N -0.354 119.914 120.300 -0.053 0.000 2.458 97 Y HA 0.578 5.128 4.550 -0.000 0.000 0.322 97 Y C 1.430 177.355 175.900 0.042 0.000 1.259 97 Y CA 0.699 58.833 58.100 0.057 0.000 1.302 97 Y CB 1.993 40.455 38.460 0.002 0.000 1.314 97 Y HN 1.700 nan 8.280 nan 0.000 0.509 98 G N -0.699 108.277 108.800 0.293 0.000 2.163 98 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.213 98 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.213 98 G C 0.455 175.518 174.900 0.271 0.000 0.991 98 G CA 0.162 45.401 45.100 0.231 0.000 0.653 98 G HN 1.227 nan 8.290 nan 0.000 0.518 99 G N -0.735 108.258 108.800 0.322 0.000 2.451 99 G HA2 0.454 4.414 3.960 -0.000 0.000 0.188 99 G HA3 0.454 4.414 3.960 -0.000 0.000 0.188 99 G C 0.986 176.023 174.900 0.228 0.000 1.512 99 G CA 1.011 46.297 45.100 0.310 0.000 0.679 99 G HN 0.621 nan 8.290 nan 0.000 0.640 100 F N 1.997 121.838 119.950 -0.181 0.000 2.637 100 F HA 0.416 4.943 4.527 -0.000 0.000 0.284 100 F C 0.683 176.364 175.800 -0.199 0.000 1.105 100 F CA 0.292 58.205 58.000 -0.145 0.000 1.356 100 F CB 0.520 39.448 39.000 -0.119 0.000 1.096 100 F HN 0.274 nan 8.300 nan 0.000 0.616 101 S N -1.032 114.323 115.700 -0.575 0.000 2.595 101 S HA 0.657 5.127 4.470 -0.000 0.000 0.281 101 S C -1.779 172.251 174.600 -0.950 0.000 1.117 101 S CA -0.398 57.276 58.200 -0.877 0.000 0.873 101 S CB 2.066 64.591 63.200 -1.126 0.000 1.108 101 S HN 0.050 nan 8.310 nan 0.000 0.477 102 Y N 0.328 120.352 120.300 -0.461 0.000 2.331 102 Y HA 0.469 5.019 4.550 -0.000 0.000 0.326 102 Y C -0.915 174.801 175.900 -0.307 0.000 1.020 102 Y CA -0.738 57.183 58.100 -0.298 0.000 1.136 102 Y CB 1.266 39.543 38.460 -0.305 0.000 1.157 102 Y HN 0.793 nan 8.280 nan 0.000 0.444 103 W N 4.492 125.662 121.300 -0.218 0.000 2.361 103 W HA 0.557 5.217 4.660 -0.000 0.000 0.309 103 W C 0.384 176.819 176.519 -0.140 0.000 1.122 103 W CA -0.762 56.433 57.345 -0.250 0.000 1.208 103 W CB 1.584 30.859 29.460 -0.309 0.000 1.246 103 W HN 0.741 nan 8.180 nan 0.000 0.490 104 G N 3.027 111.886 108.800 0.098 0.000 2.647 104 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.271 104 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.271 104 G C 0.515 175.624 174.900 0.348 0.000 1.300 104 G CA -0.089 45.117 45.100 0.176 0.000 0.997 104 G HN 0.675 nan 8.290 nan 0.000 0.533 105 Q N -0.471 119.490 119.800 0.268 0.000 2.096 105 Q HA 0.287 4.627 4.340 -0.000 0.000 0.197 105 Q C 1.306 177.533 176.000 0.378 0.000 0.964 105 Q CA 0.832 56.789 55.803 0.257 0.000 0.838 105 Q CB -0.013 28.807 28.738 0.136 0.000 0.906 105 Q HN 1.065 nan 8.270 nan 0.000 0.444 106 G N -0.022 108.964 108.800 0.309 0.000 2.619 106 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 106 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 106 G C -0.929 173.963 174.900 -0.014 0.000 1.256 106 G CA -0.375 44.723 45.100 -0.003 0.000 0.826 106 G HN 0.049 nan 8.290 nan 0.000 0.619 107 T N -0.027 114.496 114.554 -0.051 0.000 2.928 107 T HA 0.546 4.896 4.350 -0.000 0.000 0.296 107 T C -0.647 174.052 174.700 -0.001 0.000 1.000 107 T CA -0.397 61.705 62.100 0.004 0.000 0.989 107 T CB 1.149 70.043 68.868 0.042 0.000 1.005 107 T HN 1.349 nan 8.240 nan 0.000 0.442 108 L N 6.394 127.615 121.223 -0.004 0.000 2.305 108 L HA 0.684 5.024 4.340 -0.000 0.000 0.281 108 L C -0.807 176.076 176.870 0.021 0.000 1.085 108 L CA -0.012 54.839 54.840 0.019 0.000 0.813 108 L CB 1.068 43.131 42.059 0.006 0.000 1.157 108 L HN 0.455 nan 8.230 nan 0.000 0.436 109 V N 4.162 124.114 119.914 0.063 0.000 2.357 109 V HA 0.453 4.573 4.120 -0.000 0.000 0.284 109 V C -0.148 175.960 176.094 0.024 0.000 1.018 109 V CA -0.487 61.802 62.300 -0.017 0.000 0.841 109 V CB 1.508 33.227 31.823 -0.173 0.000 0.991 109 V HN 0.838 nan 8.190 nan 0.000 0.437 110 T N 4.362 118.913 114.554 -0.005 0.000 3.053 110 T HA 0.374 4.724 4.350 -0.000 0.000 0.363 110 T C -0.212 174.483 174.700 -0.009 0.000 1.239 110 T CA -0.353 61.750 62.100 0.005 0.000 1.071 110 T CB 0.925 69.795 68.868 0.004 0.000 1.089 110 T HN 0.323 nan 8.240 nan 0.000 0.527 111 V N 3.825 123.736 119.914 -0.005 0.000 2.461 111 V HA 0.742 4.862 4.120 -0.000 0.000 0.275 111 V C 0.442 176.532 176.094 -0.006 0.000 1.047 111 V CA -0.309 61.982 62.300 -0.014 0.000 0.955 111 V CB 0.191 32.006 31.823 -0.014 0.000 0.988 111 V HN 1.101 nan 8.190 nan 0.000 0.471 112 S N 0.000 115.694 115.700 -0.010 0.000 2.498 112 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 112 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 112 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517