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 3ng5_1_B DATA FIRST_RESID 9 DATA SEQUENCE KCPLMVKVLD AVRGSPAINV AMHVFRKAAD DTWEPFASGK TSESGELHGL DATA SEQUENCE TTEEEFVEGI YKVEIDTKSY WKALGISPFH EHAEVVFTAN DSGPRRYTIA DATA SEQUENCE ALLSPYSYST TAVVTN 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.603 176.600 0.005 0.000 0.988 9 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 9 K CB 0.000 32.504 32.500 0.006 0.000 1.064 10 C N 2.793 122.088 119.300 -0.008 0.000 2.285 10 C HA 0.401 4.850 4.460 -0.017 0.000 0.335 10 C C -1.191 173.818 174.990 0.030 0.000 1.267 10 C CA -1.713 57.305 59.018 -0.001 0.000 1.762 10 C CB 0.273 27.999 27.740 -0.023 0.000 2.365 10 C HN 0.453 nan 8.230 nan 0.000 0.527 11 P HA 0.147 nan 4.420 nan 0.000 0.245 11 P C -0.284 177.084 177.300 0.113 0.000 1.199 11 P CA 0.368 63.548 63.100 0.134 0.000 0.807 11 P CB 0.351 32.196 31.700 0.242 0.000 1.002 12 L N 1.188 122.368 121.223 -0.071 0.000 2.446 12 L HA 0.471 4.801 4.340 -0.017 0.000 0.268 12 L C -1.007 175.844 176.870 -0.031 0.000 0.975 12 L CA -0.748 54.033 54.840 -0.098 0.000 0.848 12 L CB 1.299 43.091 42.059 -0.445 0.000 1.225 12 L HN -0.203 nan 8.230 nan 0.000 0.410 13 M N 5.100 124.716 119.600 0.026 0.000 2.530 13 M HA 0.750 5.220 4.480 -0.017 0.000 0.307 13 M C -1.198 175.079 176.300 -0.038 0.000 1.161 13 M CA -1.058 54.259 55.300 0.028 0.000 0.903 13 M CB 2.280 34.965 32.600 0.143 0.000 1.711 13 M HN 0.172 nan 8.290 nan 0.000 0.451 14 V N 1.952 121.798 119.914 -0.113 0.000 2.540 14 V HA 0.575 4.685 4.120 -0.017 0.000 0.302 14 V C -0.723 175.279 176.094 -0.152 0.000 1.035 14 V CA -0.618 61.612 62.300 -0.115 0.000 0.873 14 V CB 1.987 33.741 31.823 -0.115 0.000 0.992 14 V HN 0.831 nan 8.190 nan 0.000 0.428 15 K N 3.696 124.028 120.400 -0.112 0.000 2.413 15 K HA 0.743 5.052 4.320 -0.017 0.000 0.257 15 K C -1.480 175.054 176.600 -0.110 0.000 0.946 15 K CA -0.358 55.863 56.287 -0.110 0.000 0.823 15 K CB 1.854 34.315 32.500 -0.065 0.000 1.109 15 K HN 0.455 nan 8.250 nan 0.000 0.427 16 V N 5.784 125.614 119.914 -0.139 0.000 2.495 16 V HA 0.525 4.635 4.120 -0.017 0.000 0.298 16 V C -0.500 175.500 176.094 -0.156 0.000 1.031 16 V CA -0.873 61.328 62.300 -0.165 0.000 0.871 16 V CB 1.320 32.995 31.823 -0.247 0.000 0.988 16 V HN 0.674 nan 8.190 nan 0.000 0.432 17 L N 3.124 124.277 121.223 -0.116 0.000 2.342 17 L HA 0.639 4.969 4.340 -0.017 0.000 0.271 17 L C -0.741 176.092 176.870 -0.061 0.000 1.008 17 L CA -0.595 54.202 54.840 -0.072 0.000 0.818 17 L CB 2.250 44.299 42.059 -0.016 0.000 1.296 17 L HN 0.582 nan 8.230 nan 0.000 0.427 18 D N 1.281 121.672 120.400 -0.015 0.000 2.349 18 D HA 0.366 4.996 4.640 -0.017 0.000 0.232 18 D C 0.330 176.735 176.300 0.174 0.000 1.071 18 D CA -0.353 53.703 54.000 0.093 0.000 0.832 18 D CB 2.237 43.106 40.800 0.114 0.000 1.086 18 D HN 0.602 nan 8.370 nan 0.000 0.504 19 A N 3.310 126.276 122.820 0.245 0.000 2.169 19 A HA 0.068 4.378 4.320 -0.017 0.000 0.212 19 A C 1.830 179.527 177.584 0.189 0.000 1.153 19 A CA 0.347 52.495 52.037 0.186 0.000 0.756 19 A CB 0.168 19.271 19.000 0.172 0.000 0.813 19 A HN 0.478 nan 8.150 nan 0.000 0.471 20 V N -0.297 119.782 119.914 0.276 0.000 2.500 20 V HA -0.083 4.026 4.120 -0.017 0.000 0.243 20 V C 2.358 178.559 176.094 0.178 0.000 1.039 20 V CA 1.652 64.089 62.300 0.229 0.000 1.053 20 V CB -0.539 31.477 31.823 0.321 0.000 0.695 20 V HN 0.518 nan 8.190 nan 0.000 0.463 21 R N 0.115 120.731 120.500 0.193 0.000 2.265 21 R HA 0.283 4.613 4.340 -0.017 0.000 0.194 21 R C 1.338 177.697 176.300 0.098 0.000 0.931 21 R CA 0.654 56.834 56.100 0.134 0.000 1.032 21 R CB 0.266 30.648 30.300 0.137 0.000 0.980 21 R HN 0.521 nan 8.270 nan 0.000 0.497 22 G N 2.399 111.260 108.800 0.102 0.000 2.353 22 G HA2 -0.270 3.680 3.960 -0.017 0.000 0.294 22 G HA3 -0.270 3.680 3.960 -0.017 0.000 0.294 22 G C -0.182 174.750 174.900 0.055 0.000 1.077 22 G CA 0.551 45.694 45.100 0.071 0.000 1.098 22 G HN 0.459 nan 8.290 nan 0.000 0.511 23 S N -1.394 114.339 115.700 0.054 0.000 2.596 23 S HA 0.870 5.330 4.470 -0.017 0.000 0.270 23 S C -3.116 171.492 174.600 0.014 0.000 1.155 23 S CA -1.305 56.916 58.200 0.035 0.000 0.827 23 S CB 2.733 65.960 63.200 0.045 0.000 1.130 23 S HN 0.151 nan 8.310 nan 0.000 0.467 24 P HA 0.378 nan 4.420 nan 0.000 0.269 24 P C -0.966 176.301 177.300 -0.055 0.000 1.215 24 P CA -0.168 62.908 63.100 -0.039 0.000 0.780 24 P CB 0.230 31.908 31.700 -0.036 0.000 0.898 25 A N 3.412 126.140 122.820 -0.154 0.000 2.316 25 A HA 0.430 4.740 4.320 -0.017 0.000 0.311 25 A C -0.000 177.477 177.584 -0.178 0.000 1.339 25 A CA -0.439 51.432 52.037 -0.275 0.000 0.960 25 A CB -0.848 17.705 19.000 -0.745 0.000 1.152 25 A HN 0.437 nan 8.150 nan 0.000 0.547 26 I N 1.911 122.476 120.570 -0.009 0.000 2.440 26 I HA 0.248 4.408 4.170 -0.017 0.000 0.294 26 I C 0.563 176.691 176.117 0.019 0.000 0.995 26 I CA -0.219 61.075 61.300 -0.010 0.000 1.306 26 I CB 0.851 38.858 38.000 0.011 0.000 1.407 26 I HN 0.749 nan 8.210 nan 0.000 0.501 27 N N 2.160 120.843 118.700 -0.028 0.000 2.776 27 N HA -0.137 4.593 4.740 -0.017 0.000 0.249 27 N C -0.965 174.531 175.510 -0.023 0.000 1.111 27 N CA 0.384 53.421 53.050 -0.022 0.000 0.711 27 N CB -0.963 37.526 38.487 0.003 0.000 1.065 27 N HN 0.281 nan 8.380 nan 0.000 0.556 28 V N 0.233 120.095 119.914 -0.087 0.000 2.432 28 V HA 0.652 4.762 4.120 -0.017 0.000 0.271 28 V C 1.017 177.028 176.094 -0.138 0.000 1.046 28 V CA -0.466 61.760 62.300 -0.124 0.000 0.945 28 V CB 1.261 32.926 31.823 -0.264 0.000 0.992 28 V HN 0.368 nan 8.190 nan 0.000 0.471 29 A N 7.607 130.356 122.820 -0.119 0.000 2.388 29 A HA 0.839 5.148 4.320 -0.017 0.000 0.257 29 A C -0.111 177.324 177.584 -0.248 0.000 1.095 29 A CA -0.339 51.587 52.037 -0.184 0.000 0.791 29 A CB 0.378 19.297 19.000 -0.135 0.000 1.029 29 A HN 1.037 nan 8.150 nan 0.000 0.489 30 M N 1.311 120.682 119.600 -0.382 0.000 2.531 30 M HA 0.687 5.157 4.480 -0.017 0.000 0.286 30 M C -1.682 174.280 176.300 -0.563 0.000 1.232 30 M CA -0.603 54.484 55.300 -0.355 0.000 0.877 30 M CB 1.987 34.467 32.600 -0.201 0.000 1.726 30 M HN 0.671 nan 8.290 nan 0.000 0.463 31 H N 0.089 119.099 119.070 -0.100 0.000 2.600 31 H HA 0.743 5.288 4.556 -0.018 0.000 0.357 31 H C -1.269 173.918 175.328 -0.235 0.000 1.106 31 H CA -0.738 55.184 56.048 -0.209 0.000 1.193 31 H CB 2.466 32.101 29.762 -0.211 0.000 1.594 31 H HN 0.542 nan 8.280 nan 0.000 0.526 32 V N 3.976 123.758 119.914 -0.220 0.000 2.495 32 V HA 0.434 4.543 4.120 -0.017 0.000 0.298 32 V C -0.805 175.182 176.094 -0.178 0.000 1.031 32 V CA -0.655 61.621 62.300 -0.040 0.000 0.871 32 V CB 0.775 32.700 31.823 0.170 0.000 0.988 32 V HN 0.540 nan 8.190 nan 0.000 0.432 33 F N 2.585 122.611 119.950 0.128 0.000 2.593 33 F HA 0.757 5.274 4.527 -0.017 0.000 0.320 33 F C 0.105 175.974 175.800 0.115 0.000 1.060 33 F CA -0.855 57.237 58.000 0.153 0.000 0.940 33 F CB 2.029 41.049 39.000 0.034 0.000 1.268 33 F HN 0.330 nan 8.300 nan 0.000 0.475 34 R N 1.434 122.118 120.500 0.306 0.000 2.686 34 R HA 0.359 4.689 4.340 -0.017 0.000 0.286 34 R C -0.955 175.373 176.300 0.047 0.000 0.969 34 R CA -0.887 55.147 56.100 -0.111 0.000 0.898 34 R CB 1.651 31.623 30.300 -0.546 0.000 1.183 34 R HN 0.591 nan 8.270 nan 0.000 0.456 35 K N 2.620 122.871 120.400 -0.248 0.000 2.383 35 K HA 0.184 4.494 4.320 -0.017 0.000 0.286 35 K C -0.611 175.782 176.600 -0.345 0.000 1.051 35 K CA 0.126 56.064 56.287 -0.582 0.000 0.974 35 K CB 1.062 33.117 32.500 -0.743 0.000 0.968 35 K HN 0.693 nan 8.250 nan 0.000 0.475 36 A N 3.219 125.871 122.820 -0.281 0.000 2.246 36 A HA 0.432 4.742 4.320 -0.017 0.000 0.291 36 A C 1.186 178.663 177.584 -0.178 0.000 1.103 36 A CA 0.412 52.346 52.037 -0.172 0.000 0.844 36 A CB 0.561 19.500 19.000 -0.102 0.000 1.136 36 A HN 0.860 nan 8.150 nan 0.000 0.500 37 A N 0.167 122.914 122.820 -0.122 0.000 1.978 37 A HA -0.125 4.185 4.320 -0.017 0.000 0.220 37 A C 1.052 178.568 177.584 -0.113 0.000 1.170 37 A CA 1.804 53.776 52.037 -0.107 0.000 0.636 37 A CB -0.603 18.353 19.000 -0.073 0.000 0.810 37 A HN 0.802 nan 8.150 nan 0.000 0.448 38 D N -0.973 119.360 120.400 -0.111 0.000 2.538 38 D HA 0.172 4.802 4.640 -0.017 0.000 0.234 38 D C -0.583 175.627 176.300 -0.150 0.000 1.191 38 D CA 0.351 54.287 54.000 -0.106 0.000 0.828 38 D CB -0.348 40.406 40.800 -0.077 0.000 0.981 38 D HN 0.304 nan 8.370 nan 0.000 0.490 39 D N 0.544 120.821 120.400 -0.206 0.000 2.997 39 D HA -0.181 4.448 4.640 -0.017 0.000 0.226 39 D C 0.180 176.256 176.300 -0.375 0.000 1.189 39 D CA 1.695 55.519 54.000 -0.293 0.000 0.834 39 D CB -1.169 39.500 40.800 -0.218 0.000 1.105 39 D HN 0.570 nan 8.370 nan 0.000 0.415 40 T N -4.034 110.335 114.554 -0.308 0.000 2.927 40 T HA 0.519 4.858 4.350 -0.017 0.000 0.281 40 T C 0.094 174.576 174.700 -0.364 0.000 0.998 40 T CA -0.844 61.087 62.100 -0.281 0.000 1.019 40 T CB 1.008 69.811 68.868 -0.109 0.000 1.061 40 T HN 0.178 nan 8.240 nan 0.000 0.518 41 W N 1.144 122.394 121.300 -0.083 0.000 2.322 41 W HA 0.438 5.087 4.660 -0.017 0.000 0.307 41 W C 0.335 176.897 176.519 0.073 0.000 1.220 41 W CA -0.673 56.632 57.345 -0.067 0.000 1.210 41 W CB 0.807 30.101 29.460 -0.277 0.000 1.223 41 W HN 0.484 nan 8.180 nan 0.000 0.511 42 E N 4.532 124.972 120.200 0.401 0.000 2.156 42 E HA 0.296 4.636 4.350 -0.017 0.000 0.279 42 E C -2.238 174.635 176.600 0.455 0.000 0.965 42 E CA -2.569 54.034 56.400 0.339 0.000 0.789 42 E CB 0.979 30.787 29.700 0.180 0.000 1.098 42 E HN -0.003 nan 8.360 nan 0.000 0.397 43 P HA -0.015 nan 4.420 nan 0.000 0.265 43 P C -0.253 177.127 177.300 0.133 0.000 1.193 43 P CA 0.332 63.481 63.100 0.082 0.000 0.765 43 P CB 0.336 32.060 31.700 0.039 0.000 0.823 44 F N 3.094 122.964 119.950 -0.135 0.000 2.347 44 F HA 0.605 5.122 4.527 -0.017 0.000 0.266 44 F C -0.057 175.708 175.800 -0.059 0.000 0.884 44 F CA 0.580 58.567 58.000 -0.020 0.000 1.123 44 F CB 0.122 39.172 39.000 0.083 0.000 1.098 44 F HN 0.371 nan 8.300 nan 0.000 0.803 45 A N -0.226 122.524 122.820 -0.117 0.000 2.602 45 A HA 0.734 5.044 4.320 -0.017 0.000 0.290 45 A C -1.094 176.400 177.584 -0.149 0.000 1.114 45 A CA 0.114 52.029 52.037 -0.204 0.000 0.683 45 A CB 0.874 19.717 19.000 -0.262 0.000 1.281 45 A HN 0.616 nan 8.150 nan 0.000 0.416 46 S N -1.103 114.511 115.700 -0.145 0.000 2.625 46 S HA 0.973 5.433 4.470 -0.017 0.000 0.271 46 S C -0.234 174.259 174.600 -0.178 0.000 1.161 46 S CA 0.083 58.180 58.200 -0.172 0.000 0.820 46 S CB 1.159 64.310 63.200 -0.082 0.000 1.137 46 S HN 2.739 nan 8.310 nan 0.000 0.470 47 G N 0.286 108.947 108.800 -0.231 0.000 2.320 47 G HA2 0.512 4.461 3.960 -0.017 0.000 0.296 47 G HA3 0.512 4.461 3.960 -0.017 0.000 0.296 47 G C -2.390 172.393 174.900 -0.195 0.000 1.306 47 G CA -0.912 44.081 45.100 -0.178 0.000 0.836 47 G HN 0.748 nan 8.290 nan 0.000 0.517 48 K N 0.136 120.448 120.400 -0.148 0.000 2.375 48 K HA 0.647 4.957 4.320 -0.017 0.000 0.249 48 K C 0.048 176.570 176.600 -0.131 0.000 0.942 48 K CA -0.673 55.532 56.287 -0.137 0.000 0.806 48 K CB 2.139 34.579 32.500 -0.099 0.000 1.227 48 K HN 0.820 nan 8.250 nan 0.000 0.430 49 T N -0.825 113.645 114.554 -0.139 0.000 2.926 49 T HA 0.086 4.426 4.350 -0.017 0.000 0.307 49 T C 0.789 175.425 174.700 -0.107 0.000 1.059 49 T CA -0.710 61.302 62.100 -0.146 0.000 1.122 49 T CB 0.883 69.652 68.868 -0.165 0.000 0.972 49 T HN 0.585 nan 8.240 nan 0.000 0.545 50 S N 1.775 117.412 115.700 -0.105 0.000 2.633 50 S HA 0.141 4.601 4.470 -0.017 0.000 0.257 50 S C 1.161 175.730 174.600 -0.051 0.000 1.265 50 S CA -0.755 57.407 58.200 -0.064 0.000 0.980 50 S CB 0.274 63.446 63.200 -0.047 0.000 1.017 50 S HN 0.741 nan 8.310 nan 0.000 0.577 51 E N 0.661 120.844 120.200 -0.030 0.000 2.333 51 E HA -0.079 4.261 4.350 -0.017 0.000 0.198 51 E C 1.771 178.359 176.600 -0.020 0.000 1.007 51 E CA 1.260 57.649 56.400 -0.020 0.000 0.845 51 E CB -0.416 29.278 29.700 -0.010 0.000 0.766 51 E HN 0.769 nan 8.360 nan 0.000 0.507 52 S N -1.060 114.626 115.700 -0.025 0.000 2.577 52 S HA 0.292 4.752 4.470 -0.017 0.000 0.219 52 S C 1.430 176.001 174.600 -0.048 0.000 0.962 52 S CA 0.316 58.503 58.200 -0.021 0.000 0.921 52 S CB 0.444 63.645 63.200 0.002 0.000 0.789 52 S HN 0.242 nan 8.310 nan 0.000 0.497 53 G N 0.827 109.583 108.800 -0.073 0.000 2.153 53 G HA2 -0.234 3.716 3.960 -0.017 0.000 0.252 53 G HA3 -0.234 3.716 3.960 -0.017 0.000 0.252 53 G C -0.320 174.494 174.900 -0.144 0.000 0.994 53 G CA 0.268 45.301 45.100 -0.111 0.000 0.698 53 G HN 0.630 nan 8.290 nan 0.000 0.521 54 E N -1.130 118.972 120.200 -0.164 0.000 2.244 54 E HA 0.724 5.064 4.350 -0.017 0.000 0.266 54 E C -0.968 175.406 176.600 -0.377 0.000 0.914 54 E CA -1.144 55.086 56.400 -0.283 0.000 0.794 54 E CB 2.325 31.838 29.700 -0.312 0.000 1.210 54 E HN 0.168 nan 8.360 nan 0.000 0.414 55 L N 2.653 123.591 121.223 -0.475 0.000 2.404 55 L HA 0.344 4.674 4.340 -0.017 0.000 0.272 55 L C -1.317 175.276 176.870 -0.462 0.000 0.980 55 L CA -0.330 54.274 54.840 -0.393 0.000 0.836 55 L CB 0.921 42.839 42.059 -0.236 0.000 1.238 55 L HN 0.562 nan 8.230 nan 0.000 0.408 56 H N 3.037 122.065 119.070 -0.071 0.000 2.754 56 H HA 0.648 5.194 4.556 -0.017 0.000 0.352 56 H C 0.703 175.984 175.328 -0.079 0.000 1.213 56 H CA -0.341 55.666 56.048 -0.069 0.000 1.244 56 H CB 1.833 31.562 29.762 -0.055 0.000 1.843 56 H HN 0.730 nan 8.280 nan 0.000 0.587 57 G N 0.328 109.167 108.800 0.065 0.000 2.143 57 G HA2 -0.263 3.686 3.960 -0.017 0.000 0.248 57 G HA3 -0.263 3.686 3.960 -0.017 0.000 0.248 57 G C 1.067 175.925 174.900 -0.070 0.000 0.991 57 G CA 0.597 45.691 45.100 -0.011 0.000 0.689 57 G HN 0.499 nan 8.290 nan 0.000 0.522 58 L N -0.898 120.273 121.223 -0.087 0.000 2.046 58 L HA 0.183 4.513 4.340 -0.017 0.000 0.208 58 L C 1.642 178.393 176.870 -0.198 0.000 1.077 58 L CA 1.947 56.706 54.840 -0.135 0.000 0.747 58 L CB -0.173 41.824 42.059 -0.104 0.000 0.896 58 L HN 0.438 nan 8.230 nan 0.000 0.432 59 T N -1.924 112.532 114.554 -0.164 0.000 2.792 59 T HA 0.396 4.736 4.350 -0.017 0.000 0.303 59 T C -0.794 173.867 174.700 -0.065 0.000 1.310 59 T CA -0.452 61.562 62.100 -0.145 0.000 1.007 59 T CB 1.656 70.492 68.868 -0.053 0.000 1.335 59 T HN 0.166 nan 8.240 nan 0.000 0.504 60 T N -0.054 114.506 114.554 0.010 0.000 2.945 60 T HA 0.506 4.846 4.350 -0.017 0.000 0.286 60 T C 1.052 175.836 174.700 0.140 0.000 1.025 60 T CA -0.682 61.448 62.100 0.051 0.000 1.039 60 T CB 1.388 70.282 68.868 0.043 0.000 1.068 60 T HN 0.666 nan 8.240 nan 0.000 0.497 61 E N 0.208 120.490 120.200 0.137 0.000 2.219 61 E HA -0.225 4.115 4.350 -0.017 0.000 0.198 61 E C 1.812 178.529 176.600 0.194 0.000 0.998 61 E CA 1.363 57.881 56.400 0.196 0.000 0.818 61 E CB 0.074 29.856 29.700 0.136 0.000 0.741 61 E HN 0.890 nan 8.360 nan 0.000 0.477 62 E N 0.706 120.995 120.200 0.147 0.000 2.112 62 E HA -0.157 4.182 4.350 -0.017 0.000 0.190 62 E C 1.765 178.464 176.600 0.164 0.000 0.979 62 E CA 0.621 57.097 56.400 0.128 0.000 0.814 62 E CB 0.259 30.011 29.700 0.087 0.000 0.762 62 E HN 0.042 nan 8.360 nan 0.000 0.460 63 E N -0.106 120.217 120.200 0.204 0.000 2.371 63 E HA -0.047 4.293 4.350 -0.017 0.000 0.194 63 E C -0.179 176.690 176.600 0.448 0.000 1.012 63 E CA 0.041 56.601 56.400 0.267 0.000 0.860 63 E CB 0.058 29.881 29.700 0.207 0.000 0.811 63 E HN 0.155 nan 8.360 nan 0.000 0.502 64 F N 2.651 122.735 119.950 0.223 0.000 2.605 64 F HA 0.110 4.627 4.527 -0.018 0.000 0.352 64 F C 0.227 176.117 175.800 0.149 0.000 1.236 64 F CA -1.425 56.696 58.000 0.201 0.000 1.267 64 F CB -0.487 38.585 39.000 0.119 0.000 1.632 64 F HN -0.347 nan 8.300 nan 0.000 0.639 65 V N 1.115 121.117 119.914 0.147 0.000 3.036 65 V HA 0.422 4.531 4.120 -0.017 0.000 0.308 65 V C 0.267 176.326 176.094 -0.058 0.000 1.070 65 V CA -1.146 61.170 62.300 0.027 0.000 1.056 65 V CB 0.808 32.674 31.823 0.072 0.000 1.084 65 V HN 0.481 nan 8.190 nan 0.000 0.471 66 E N 1.420 121.583 120.200 -0.062 0.000 2.608 66 E HA 0.431 4.771 4.350 -0.017 0.000 0.259 66 E C 0.334 176.905 176.600 -0.049 0.000 0.951 66 E CA 1.017 57.380 56.400 -0.061 0.000 0.945 66 E CB 0.178 29.855 29.700 -0.038 0.000 0.916 66 E HN 1.166 nan 8.360 nan 0.000 0.477 67 G N 2.024 110.804 108.800 -0.033 0.000 2.506 67 G HA2 0.397 4.347 3.960 -0.017 0.000 0.292 67 G HA3 0.397 4.347 3.960 -0.017 0.000 0.292 67 G C -1.240 173.530 174.900 -0.216 0.000 1.425 67 G CA -1.031 43.943 45.100 -0.209 0.000 0.788 67 G HN 0.388 nan 8.290 nan 0.000 0.490 68 I N 0.808 121.174 120.570 -0.340 0.000 2.331 68 I HA 0.414 4.574 4.170 -0.017 0.000 0.292 68 I C -0.855 175.062 176.117 -0.332 0.000 0.998 68 I CA -0.520 60.642 61.300 -0.229 0.000 1.267 68 I CB 1.023 38.944 38.000 -0.132 0.000 1.386 68 I HN 0.356 nan 8.210 nan 0.000 0.476 69 Y N 5.014 125.110 120.300 -0.339 0.000 2.509 69 Y HA 0.522 5.061 4.550 -0.018 0.000 0.341 69 Y C -0.070 175.631 175.900 -0.332 0.000 1.038 69 Y CA -0.872 57.010 58.100 -0.363 0.000 1.089 69 Y CB 1.931 39.949 38.460 -0.737 0.000 1.241 69 Y HN 0.389 nan 8.280 nan 0.000 0.468 70 K N 1.429 121.750 120.400 -0.131 0.000 2.397 70 K HA 0.729 5.039 4.320 -0.017 0.000 0.253 70 K C -2.143 174.482 176.600 0.042 0.000 0.932 70 K CA -0.612 55.523 56.287 -0.253 0.000 0.795 70 K CB 1.468 33.352 32.500 -1.027 0.000 1.159 70 K HN 0.510 nan 8.250 nan 0.000 0.424 71 V N 3.945 123.929 119.914 0.117 0.000 2.357 71 V HA 0.280 4.390 4.120 -0.017 0.000 0.284 71 V C -0.547 175.574 176.094 0.045 0.000 1.018 71 V CA -0.643 61.727 62.300 0.117 0.000 0.841 71 V CB 1.243 33.150 31.823 0.140 0.000 0.991 71 V HN 0.820 nan 8.190 nan 0.000 0.437 72 E N 4.681 124.911 120.200 0.051 0.000 2.133 72 E HA 0.569 4.909 4.350 -0.017 0.000 0.274 72 E C -1.077 175.499 176.600 -0.040 0.000 0.930 72 E CA -0.451 55.929 56.400 -0.033 0.000 0.770 72 E CB 1.665 31.327 29.700 -0.064 0.000 1.104 72 E HN 0.587 nan 8.360 nan 0.000 0.403 73 I N 2.743 123.275 120.570 -0.064 0.000 2.362 73 I HA 0.118 4.278 4.170 -0.017 0.000 0.289 73 I C -0.166 175.934 176.117 -0.029 0.000 0.994 73 I CA -0.711 60.538 61.300 -0.086 0.000 1.158 73 I CB 1.479 39.393 38.000 -0.144 0.000 1.315 73 I HN 0.396 nan 8.210 nan 0.000 0.451 74 D N 4.735 125.122 120.400 -0.020 0.000 2.608 74 D HA 0.013 4.643 4.640 -0.017 0.000 0.224 74 D C 1.495 177.821 176.300 0.043 0.000 1.123 74 D CA -0.089 53.943 54.000 0.054 0.000 1.030 74 D CB 0.523 41.359 40.800 0.061 0.000 1.093 74 D HN 0.681 nan 8.370 nan 0.000 0.497 75 T N -0.340 114.246 114.554 0.054 0.000 2.867 75 T HA -0.184 4.156 4.350 -0.017 0.000 0.268 75 T C 1.798 176.637 174.700 0.231 0.000 1.057 75 T CA 0.889 63.034 62.100 0.075 0.000 1.136 75 T CB -0.025 68.920 68.868 0.130 0.000 0.874 75 T HN 0.277 nan 8.240 nan 0.000 0.466 76 K N 1.069 121.608 120.400 0.233 0.000 2.026 76 K HA -0.073 4.237 4.320 -0.017 0.000 0.208 76 K C 2.528 179.249 176.600 0.202 0.000 1.048 76 K CA 1.518 57.954 56.287 0.248 0.000 0.929 76 K CB -0.324 32.269 32.500 0.154 0.000 0.713 76 K HN 0.349 nan 8.250 nan 0.000 0.439 77 S N -0.022 115.760 115.700 0.136 0.000 2.402 77 S HA -0.155 4.304 4.470 -0.017 0.000 0.229 77 S C 1.531 176.169 174.600 0.063 0.000 1.021 77 S CA 1.059 59.313 58.200 0.090 0.000 0.974 77 S CB -0.416 62.825 63.200 0.068 0.000 0.800 77 S HN 0.429 nan 8.310 nan 0.000 0.484 78 Y N 0.780 121.022 120.300 -0.097 0.000 2.145 78 Y HA -0.169 4.370 4.550 -0.018 0.000 0.286 78 Y C 1.786 177.559 175.900 -0.213 0.000 1.145 78 Y CA 1.291 59.247 58.100 -0.241 0.000 1.148 78 Y CB -0.462 37.724 38.460 -0.457 0.000 0.981 78 Y HN 0.277 nan 8.280 nan 0.000 0.507 79 W N 0.629 121.955 121.300 0.043 0.000 2.418 79 W HA -0.061 4.591 4.660 -0.013 0.000 0.292 79 W C 2.366 178.848 176.519 -0.061 0.000 1.213 79 W CA 1.004 58.331 57.345 -0.030 0.000 1.283 79 W CB -0.123 29.398 29.460 0.102 0.000 1.119 79 W HN -0.127 nan 8.180 nan 0.000 0.542 80 K N 0.299 120.812 120.400 0.187 0.000 2.097 80 K HA -0.132 4.178 4.320 -0.017 0.000 0.206 80 K C 2.235 178.853 176.600 0.030 0.000 1.049 80 K CA 1.428 57.776 56.287 0.103 0.000 0.933 80 K CB -0.538 32.014 32.500 0.086 0.000 0.717 80 K HN 0.096 nan 8.250 nan 0.000 0.442 81 A N 1.033 123.832 122.820 -0.035 0.000 2.024 81 A HA -0.115 4.195 4.320 -0.017 0.000 0.220 81 A C 1.852 179.379 177.584 -0.096 0.000 1.164 81 A CA 1.244 53.233 52.037 -0.081 0.000 0.643 81 A CB -0.425 18.496 19.000 -0.131 0.000 0.806 81 A HN 0.200 nan 8.150 nan 0.000 0.451 82 L N -1.349 119.806 121.223 -0.113 0.000 2.592 82 L HA 0.226 4.556 4.340 -0.017 0.000 0.227 82 L C 1.501 178.391 176.870 0.033 0.000 1.127 82 L CA 0.445 55.248 54.840 -0.062 0.000 0.884 82 L CB -0.106 41.905 42.059 -0.081 0.000 1.065 82 L HN 0.564 nan 8.230 nan 0.000 0.457 83 G N 1.146 109.974 108.800 0.046 0.000 2.137 83 G HA2 -0.270 3.680 3.960 -0.017 0.000 0.237 83 G HA3 -0.270 3.680 3.960 -0.017 0.000 0.237 83 G C -0.004 174.945 174.900 0.081 0.000 1.002 83 G CA -0.117 45.016 45.100 0.055 0.000 0.702 83 G HN 0.301 nan 8.290 nan 0.000 0.515 84 I N 0.694 121.343 120.570 0.132 0.000 2.433 84 I HA 0.465 4.625 4.170 -0.017 0.000 0.292 84 I C 0.428 176.623 176.117 0.130 0.000 1.001 84 I CA -0.770 60.605 61.300 0.126 0.000 1.119 84 I CB 2.106 40.194 38.000 0.148 0.000 1.289 84 I HN 0.092 nan 8.210 nan 0.000 0.438 85 S N 7.760 123.516 115.700 0.093 0.000 2.416 85 S HA 0.431 4.891 4.470 -0.017 0.000 0.287 85 S C -2.080 172.563 174.600 0.071 0.000 1.139 85 S CA -1.193 57.062 58.200 0.091 0.000 1.058 85 S CB 0.273 63.525 63.200 0.087 0.000 0.967 85 S HN 0.384 nan 8.310 nan 0.000 0.495 86 P HA 0.303 nan 4.420 nan 0.000 0.284 86 P C 0.329 177.445 177.300 -0.306 0.000 1.287 86 P CA -0.682 62.328 63.100 -0.151 0.000 0.824 86 P CB 0.708 32.423 31.700 0.026 0.000 1.180 87 F N 0.089 119.581 119.950 -0.764 0.000 2.220 87 F HA 0.111 4.636 4.527 -0.003 0.000 0.290 87 F C 0.942 176.448 175.800 -0.492 0.000 1.080 87 F CA 0.767 58.239 58.000 -0.879 0.000 1.318 87 F CB -0.679 37.523 39.000 -1.330 0.000 1.063 87 F HN 0.258 nan 8.300 nan 0.000 0.498 88 H N 0.813 119.792 119.070 -0.152 0.000 2.562 88 H HA 0.149 4.692 4.556 -0.020 0.000 0.352 88 H C 1.215 176.458 175.328 -0.142 0.000 1.125 88 H CA -0.032 55.931 56.048 -0.142 0.000 1.379 88 H CB 0.752 30.610 29.762 0.161 0.000 1.464 88 H HN 0.087 nan 8.280 nan 0.000 0.563 89 E N 1.736 121.863 120.200 -0.122 0.000 2.107 89 E HA -0.076 4.264 4.350 -0.017 0.000 0.191 89 E C 0.424 177.038 176.600 0.023 0.000 0.982 89 E CA 1.202 57.541 56.400 -0.103 0.000 0.809 89 E CB 0.154 29.725 29.700 -0.216 0.000 0.756 89 E HN 0.795 nan 8.360 nan 0.000 0.459 90 H N -3.397 115.719 119.070 0.076 0.000 2.876 90 H HA 0.610 5.157 4.556 -0.015 0.000 0.284 90 H C -1.473 173.807 175.328 -0.080 0.000 1.445 90 H CA -0.761 55.293 56.048 0.011 0.000 1.141 90 H CB 0.795 30.560 29.762 0.005 0.000 1.816 90 H HN -0.052 nan 8.280 nan 0.000 0.511 91 A N 1.060 123.868 122.820 -0.019 0.000 2.331 91 A HA 0.472 4.781 4.320 -0.017 0.000 0.320 91 A C -0.541 177.017 177.584 -0.042 0.000 1.138 91 A CA -0.695 51.118 52.037 -0.373 0.000 0.790 91 A CB 1.161 19.544 19.000 -1.028 0.000 1.206 91 A HN 0.585 nan 8.150 nan 0.000 0.470 92 E N 1.190 121.436 120.200 0.076 0.000 2.171 92 E HA 0.520 4.860 4.350 -0.017 0.000 0.271 92 E C -1.338 175.318 176.600 0.094 0.000 0.916 92 E CA -0.727 55.727 56.400 0.090 0.000 0.774 92 E CB 2.368 32.140 29.700 0.121 0.000 1.128 92 E HN 0.350 nan 8.360 nan 0.000 0.403 93 V N 3.566 123.534 119.914 0.090 0.000 2.407 93 V HA 0.280 4.390 4.120 -0.017 0.000 0.291 93 V C -0.462 175.786 176.094 0.256 0.000 1.018 93 V CA -0.736 61.663 62.300 0.165 0.000 0.842 93 V CB 1.650 33.552 31.823 0.132 0.000 0.996 93 V HN 0.401 nan 8.190 nan 0.000 0.426 94 V N 6.774 126.849 119.914 0.268 0.000 2.448 94 V HA 0.744 4.854 4.120 -0.017 0.000 0.295 94 V C -0.610 175.713 176.094 0.382 0.000 1.025 94 V CA -0.535 61.916 62.300 0.253 0.000 0.859 94 V CB 1.399 33.326 31.823 0.175 0.000 0.988 94 V HN 0.828 nan 8.190 nan 0.000 0.431 95 F N 1.083 121.120 119.950 0.144 0.000 2.678 95 F HA 0.678 5.194 4.527 -0.018 0.000 0.308 95 F C -0.505 175.376 175.800 0.136 0.000 1.118 95 F CA -0.891 57.182 58.000 0.121 0.000 0.959 95 F CB 1.189 40.239 39.000 0.084 0.000 1.305 95 F HN 0.235 nan 8.300 nan 0.000 0.443 96 T N 2.473 117.135 114.554 0.180 0.000 2.780 96 T HA 0.690 5.029 4.350 -0.017 0.000 0.294 96 T C -0.066 174.728 174.700 0.156 0.000 0.949 96 T CA 0.078 62.228 62.100 0.085 0.000 1.074 96 T CB 0.840 69.760 68.868 0.086 0.000 0.910 96 T HN 0.915 nan 8.240 nan 0.000 0.501 97 A N 3.707 126.541 122.820 0.024 0.000 2.337 97 A HA 0.658 4.968 4.320 -0.017 0.000 0.329 97 A C 0.723 178.270 177.584 -0.063 0.000 1.146 97 A CA -0.794 51.188 52.037 -0.091 0.000 0.800 97 A CB 0.334 18.990 19.000 -0.573 0.000 1.220 97 A HN 0.844 nan 8.150 nan 0.000 0.472 98 N N 0.617 119.374 118.700 0.095 0.000 2.741 98 N HA -0.195 4.535 4.740 -0.017 0.000 0.251 98 N C 0.356 175.885 175.510 0.030 0.000 1.112 98 N CA 1.390 54.464 53.050 0.041 0.000 0.750 98 N CB -0.898 37.505 38.487 -0.140 0.000 1.119 98 N HN 0.918 nan 8.380 nan 0.000 0.561 99 D N -0.898 119.536 120.400 0.057 0.000 2.264 99 D HA -0.015 4.614 4.640 -0.017 0.000 0.208 99 D C 0.803 177.123 176.300 0.033 0.000 0.966 99 D CA 0.996 55.018 54.000 0.036 0.000 0.864 99 D CB -0.336 40.490 40.800 0.044 0.000 0.933 99 D HN 0.205 nan 8.370 nan 0.000 0.499 100 S N -0.679 115.047 115.700 0.043 0.000 2.602 100 S HA 0.571 5.031 4.470 -0.017 0.000 0.240 100 S C 0.659 175.275 174.600 0.025 0.000 0.992 100 S CA -0.073 58.145 58.200 0.031 0.000 0.971 100 S CB 0.759 63.978 63.200 0.031 0.000 0.855 100 S HN 0.772 nan 8.310 nan 0.000 0.481 101 G N 2.410 111.226 108.800 0.027 0.000 2.408 101 G HA2 0.009 3.959 3.960 -0.017 0.000 0.682 101 G HA3 0.009 3.959 3.960 -0.017 0.000 0.682 101 G C -3.592 171.330 174.900 0.037 0.000 1.303 101 G CA -1.311 43.804 45.100 0.025 0.000 0.966 101 G HN 0.040 nan 8.290 nan 0.000 0.560 102 P HA 0.525 nan 4.420 nan 0.000 0.276 102 P C -0.404 176.931 177.300 0.058 0.000 1.230 102 P CA -0.122 63.020 63.100 0.071 0.000 0.776 102 P CB 0.871 32.616 31.700 0.076 0.000 0.888 103 R N 2.448 122.999 120.500 0.086 0.000 2.867 103 R HA 0.508 4.838 4.340 -0.017 0.000 0.268 103 R C 0.092 176.359 176.300 -0.055 0.000 1.014 103 R CA -0.967 55.079 56.100 -0.090 0.000 0.946 103 R CB 1.984 32.074 30.300 -0.350 0.000 1.208 103 R HN 0.480 nan 8.270 nan 0.000 0.477 104 R N 1.181 121.588 120.500 -0.155 0.000 2.346 104 R HA 0.401 4.731 4.340 -0.017 0.000 0.311 104 R C -0.809 175.359 176.300 -0.219 0.000 0.983 104 R CA -0.473 55.602 56.100 -0.043 0.000 0.880 104 R CB 1.020 31.314 30.300 -0.010 0.000 1.100 104 R HN 0.438 nan 8.270 nan 0.000 0.453 105 Y N 0.337 120.678 120.300 0.068 0.000 2.341 105 Y HA 0.274 4.813 4.550 -0.018 0.000 0.338 105 Y C 0.233 176.115 175.900 -0.030 0.000 0.965 105 Y CA -0.565 57.541 58.100 0.009 0.000 1.108 105 Y CB 2.443 40.917 38.460 0.023 0.000 1.180 105 Y HN 0.405 nan 8.280 nan 0.000 0.458 106 T N 5.433 120.026 114.554 0.064 0.000 2.791 106 T HA 0.527 4.867 4.350 -0.017 0.000 0.288 106 T C -0.322 174.371 174.700 -0.011 0.000 0.999 106 T CA -0.477 61.638 62.100 0.025 0.000 0.952 106 T CB 0.159 69.032 68.868 0.009 0.000 0.938 106 T HN 0.376 nan 8.240 nan 0.000 0.444 107 I N 3.166 123.714 120.570 -0.038 0.000 2.315 107 I HA 0.579 4.739 4.170 -0.017 0.000 0.291 107 I C 0.412 176.497 176.117 -0.054 0.000 1.006 107 I CA -0.645 60.612 61.300 -0.072 0.000 1.265 107 I CB 1.111 39.045 38.000 -0.110 0.000 1.387 107 I HN 0.608 nan 8.210 nan 0.000 0.475 108 A N 5.554 128.350 122.820 -0.040 0.000 2.330 108 A HA 0.902 5.211 4.320 -0.017 0.000 0.327 108 A C -0.479 177.092 177.584 -0.022 0.000 1.155 108 A CA -0.514 51.503 52.037 -0.033 0.000 0.803 108 A CB 1.229 20.218 19.000 -0.018 0.000 1.208 108 A HN 0.764 nan 8.150 nan 0.000 0.477 109 A N 1.831 124.629 122.820 -0.037 0.000 2.330 109 A HA 0.653 4.963 4.320 -0.017 0.000 0.313 109 A C -1.133 176.448 177.584 -0.004 0.000 1.124 109 A CA -0.425 51.601 52.037 -0.019 0.000 0.774 109 A CB 0.920 19.869 19.000 -0.085 0.000 1.198 109 A HN 1.428 nan 8.150 nan 0.000 0.465 110 L N 3.729 124.988 121.223 0.062 0.000 2.298 110 L HA 0.640 4.969 4.340 -0.017 0.000 0.284 110 L C -1.137 175.828 176.870 0.159 0.000 1.013 110 L CA -0.209 54.680 54.840 0.081 0.000 0.824 110 L CB 0.816 42.924 42.059 0.082 0.000 1.221 110 L HN 0.610 nan 8.230 nan 0.000 0.418 111 L N 4.459 125.788 121.223 0.177 0.000 2.307 111 L HA 0.672 5.001 4.340 -0.017 0.000 0.284 111 L C 0.027 177.231 176.870 0.556 0.000 1.023 111 L CA -0.339 54.721 54.840 0.366 0.000 0.810 111 L CB 1.603 43.840 42.059 0.295 0.000 1.231 111 L HN 0.613 nan 8.230 nan 0.000 0.423 112 S N 2.057 118.048 115.700 0.484 0.000 2.634 112 S HA 0.457 4.917 4.470 -0.017 0.000 0.296 112 S C -2.050 172.485 174.600 -0.107 0.000 1.104 112 S CA -1.009 57.331 58.200 0.233 0.000 0.920 112 S CB 2.364 65.641 63.200 0.129 0.000 1.111 112 S HN 0.359 nan 8.310 nan 0.000 0.493 113 P HA -0.022 nan 4.420 nan 0.000 0.218 113 P C -0.013 177.188 177.300 -0.165 0.000 1.148 113 P CA 1.280 63.885 63.100 -0.825 0.000 0.822 113 P CB 0.074 31.421 31.700 -0.590 0.000 0.784 114 Y N -1.916 118.322 120.300 -0.103 0.000 2.660 114 Y HA 0.473 5.010 4.550 -0.021 0.000 0.254 114 Y C 0.461 176.407 175.900 0.076 0.000 1.176 114 Y CA -0.136 57.950 58.100 -0.024 0.000 1.195 114 Y CB 0.644 39.020 38.460 -0.139 0.000 1.190 114 Y HN -0.205 nan 8.280 nan 0.000 0.535 115 S N 0.199 116.079 115.700 0.299 0.000 2.542 115 S HA 0.607 5.067 4.470 -0.017 0.000 0.276 115 S C -1.854 172.899 174.600 0.255 0.000 1.148 115 S CA -0.510 57.828 58.200 0.229 0.000 0.886 115 S CB 0.623 63.887 63.200 0.106 0.000 1.109 115 S HN 0.193 nan 8.310 nan 0.000 0.458 116 Y N 0.572 120.906 120.300 0.057 0.000 2.588 116 Y HA 0.846 5.391 4.550 -0.008 0.000 0.343 116 Y C -0.642 175.261 175.900 0.004 0.000 1.065 116 Y CA -0.815 57.298 58.100 0.021 0.000 1.038 116 Y CB 1.107 39.541 38.460 -0.043 0.000 1.297 116 Y HN 0.657 nan 8.280 nan 0.000 0.467 117 S N 1.122 116.954 115.700 0.221 0.000 2.568 117 S HA 0.809 5.268 4.470 -0.017 0.000 0.293 117 S C -1.083 173.637 174.600 0.201 0.000 1.089 117 S CA -0.472 57.804 58.200 0.126 0.000 0.945 117 S CB 1.981 65.217 63.200 0.059 0.000 1.077 117 S HN 1.093 nan 8.310 nan 0.000 0.485 118 T N 1.391 116.036 114.554 0.153 0.000 2.893 118 T HA 0.733 5.073 4.350 -0.017 0.000 0.293 118 T C -1.218 173.516 174.700 0.057 0.000 1.027 118 T CA -0.204 61.965 62.100 0.114 0.000 0.988 118 T CB 1.605 70.558 68.868 0.142 0.000 1.043 118 T HN 0.823 nan 8.240 nan 0.000 0.461 119 T N 2.621 117.190 114.554 0.025 0.000 2.909 119 T HA 0.782 5.122 4.350 -0.017 0.000 0.299 119 T C -1.072 173.617 174.700 -0.018 0.000 1.073 119 T CA -0.660 61.445 62.100 0.008 0.000 0.999 119 T CB 1.650 70.524 68.868 0.009 0.000 1.098 119 T HN 0.868 nan 8.240 nan 0.000 0.477 120 A N 1.774 124.581 122.820 -0.022 0.000 2.331 120 A HA 0.797 5.107 4.320 -0.017 0.000 0.320 120 A C -0.806 176.764 177.584 -0.022 0.000 1.138 120 A CA -0.628 51.387 52.037 -0.037 0.000 0.790 120 A CB 1.010 19.976 19.000 -0.056 0.000 1.206 120 A HN 0.656 nan 8.150 nan 0.000 0.470 121 V N 3.139 123.036 119.914 -0.027 0.000 2.384 121 V HA 0.452 4.562 4.120 -0.017 0.000 0.287 121 V C -0.522 175.525 176.094 -0.079 0.000 1.020 121 V CA -0.412 61.864 62.300 -0.039 0.000 0.850 121 V CB 1.395 33.200 31.823 -0.030 0.000 0.987 121 V HN 0.639 nan 8.190 nan 0.000 0.436 122 V N 4.768 124.613 119.914 -0.115 0.000 2.444 122 V HA 0.692 4.802 4.120 -0.017 0.000 0.294 122 V C 0.205 176.185 176.094 -0.189 0.000 1.022 122 V CA -0.320 61.831 62.300 -0.248 0.000 0.850 122 V CB 1.961 33.629 31.823 -0.259 0.000 0.992 122 V HN 1.012 nan 8.190 nan 0.000 0.426 123 T N 1.171 115.605 114.554 -0.200 0.000 2.916 123 T HA 0.588 4.927 4.350 -0.017 0.000 0.292 123 T C -0.494 174.138 174.700 -0.114 0.000 1.064 123 T CA -0.802 61.226 62.100 -0.120 0.000 1.011 123 T CB 2.163 70.984 68.868 -0.078 0.000 1.152 123 T HN 0.495 nan 8.240 nan 0.000 0.510 124 N N 0.000 118.658 118.700 -0.070 0.000 1.763 124 N HA 0.000 4.730 4.740 -0.017 0.000 0.220 124 N CA 0.000 53.021 53.050 -0.048 0.000 0.885 124 N CB 0.000 38.467 38.487 -0.034 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667