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 2wqa_1_A DATA FIRST_RESID 9 DATA SEQUENCE KCPLMVKVLD AVRGSPAINV AVHVFRKAAD 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 0.000 176.639 176.600 0.065 0.000 0.988 9 K CA 0.000 56.314 56.287 0.046 0.000 0.838 9 K CB 0.000 32.526 32.500 0.043 0.000 1.064 10 C N 3.475 122.821 119.300 0.077 0.000 2.651 10 C HA 0.139 4.599 4.460 -0.000 0.000 0.410 10 C C -1.016 174.032 174.990 0.097 0.000 1.372 10 C CA -0.967 58.100 59.018 0.081 0.000 1.707 10 C CB 0.121 27.918 27.740 0.093 0.000 2.501 10 C HN 0.447 nan 8.230 nan 0.000 0.598 11 P HA 0.025 nan 4.420 nan 0.000 0.229 11 P C -0.079 177.369 177.300 0.247 0.000 1.160 11 P CA 0.811 64.054 63.100 0.238 0.000 0.777 11 P CB 0.319 32.241 31.700 0.370 0.000 0.814 12 L N 0.050 121.305 121.223 0.054 0.000 2.439 12 L HA 0.576 4.916 4.340 -0.000 0.000 0.270 12 L C -0.933 175.890 176.870 -0.078 0.000 0.972 12 L CA -1.015 53.808 54.840 -0.029 0.000 0.836 12 L CB 2.053 43.938 42.059 -0.290 0.000 1.255 12 L HN -0.196 nan 8.230 nan 0.000 0.404 13 M N 5.283 124.832 119.600 -0.085 0.000 2.457 13 M HA 0.778 5.257 4.480 -0.000 0.000 0.300 13 M C -1.859 174.339 176.300 -0.170 0.000 1.141 13 M CA -0.570 54.617 55.300 -0.187 0.000 0.901 13 M CB 2.087 34.528 32.600 -0.266 0.000 1.687 13 M HN 0.348 nan 8.290 nan 0.000 0.449 14 V N 3.625 123.419 119.914 -0.200 0.000 2.715 14 V HA 0.651 4.771 4.120 -0.000 0.000 0.310 14 V C -0.702 175.288 176.094 -0.173 0.000 1.054 14 V CA -0.756 61.449 62.300 -0.159 0.000 0.928 14 V CB 2.079 33.819 31.823 -0.138 0.000 1.007 14 V HN 0.833 nan 8.190 nan 0.000 0.437 15 K N 2.226 122.543 120.400 -0.137 0.000 2.513 15 K HA 0.776 5.096 4.320 -0.000 0.000 0.251 15 K C -2.059 174.470 176.600 -0.118 0.000 0.939 15 K CA -0.442 55.771 56.287 -0.122 0.000 0.793 15 K CB 2.395 34.836 32.500 -0.099 0.000 1.241 15 K HN 0.490 nan 8.250 nan 0.000 0.431 16 V N 4.828 124.661 119.914 -0.134 0.000 2.638 16 V HA 0.547 4.667 4.120 -0.000 0.000 0.306 16 V C -0.648 175.350 176.094 -0.161 0.000 1.052 16 V CA -0.933 61.263 62.300 -0.173 0.000 0.885 16 V CB 1.735 33.401 31.823 -0.261 0.000 0.999 16 V HN 0.651 nan 8.190 nan 0.000 0.424 17 L N 2.882 124.023 121.223 -0.137 0.000 2.381 17 L HA 0.620 4.960 4.340 -0.000 0.000 0.268 17 L C -0.918 175.907 176.870 -0.075 0.000 0.997 17 L CA -0.521 54.270 54.840 -0.081 0.000 0.818 17 L CB 2.456 44.501 42.059 -0.024 0.000 1.310 17 L HN 0.593 nan 8.230 nan 0.000 0.416 18 D N 1.571 121.963 120.400 -0.013 0.000 2.359 18 D HA 0.332 4.971 4.640 -0.000 0.000 0.230 18 D C 0.453 176.863 176.300 0.184 0.000 1.118 18 D CA -0.183 53.880 54.000 0.105 0.000 0.844 18 D CB 2.245 43.153 40.800 0.180 0.000 1.059 18 D HN 0.643 nan 8.370 nan 0.000 0.493 19 A N 3.334 126.305 122.820 0.252 0.000 2.167 19 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 19 A C 1.847 179.549 177.584 0.197 0.000 1.151 19 A CA 0.470 52.626 52.037 0.198 0.000 0.735 19 A CB 0.217 19.332 19.000 0.193 0.000 0.802 19 A HN 0.487 nan 8.150 nan 0.000 0.467 20 V N -1.011 119.072 119.914 0.282 0.000 2.685 20 V HA 0.001 4.121 4.120 -0.000 0.000 0.244 20 V C 2.218 178.414 176.094 0.170 0.000 1.054 20 V CA 1.554 63.978 62.300 0.205 0.000 1.076 20 V CB -0.463 31.489 31.823 0.216 0.000 0.725 20 V HN 0.470 nan 8.190 nan 0.000 0.467 21 R N -0.024 120.597 120.500 0.202 0.000 2.362 21 R HA 0.330 4.670 4.340 -0.000 0.000 0.227 21 R C 1.393 177.760 176.300 0.111 0.000 0.905 21 R CA 0.607 56.796 56.100 0.149 0.000 1.067 21 R CB 0.539 30.942 30.300 0.171 0.000 1.078 21 R HN 0.497 nan 8.270 nan 0.000 0.516 22 G N 1.475 110.342 108.800 0.111 0.000 2.323 22 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.292 22 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.292 22 G C -0.136 174.804 174.900 0.067 0.000 1.040 22 G CA 0.739 45.887 45.100 0.079 0.000 0.942 22 G HN 0.453 nan 8.290 nan 0.000 0.506 23 S N -2.016 113.730 115.700 0.076 0.000 2.671 23 S HA 0.837 5.307 4.470 -0.000 0.000 0.277 23 S C -3.235 171.389 174.600 0.039 0.000 1.165 23 S CA -1.595 56.639 58.200 0.057 0.000 0.822 23 S CB 2.528 65.767 63.200 0.065 0.000 1.150 23 S HN 0.028 nan 8.310 nan 0.000 0.479 24 P HA 0.230 nan 4.420 nan 0.000 0.261 24 P C -0.715 176.577 177.300 -0.014 0.000 1.183 24 P CA 0.273 63.368 63.100 -0.008 0.000 0.761 24 P CB 0.101 31.803 31.700 0.002 0.000 0.785 25 A N 5.363 128.115 122.820 -0.114 0.000 2.666 25 A HA 0.175 4.495 4.320 -0.000 0.000 0.301 25 A C 0.419 177.911 177.584 -0.153 0.000 1.470 25 A CA -0.324 51.556 52.037 -0.262 0.000 1.159 25 A CB -1.130 17.455 19.000 -0.693 0.000 1.116 25 A HN 0.629 nan 8.150 nan 0.000 0.548 26 I N 1.630 122.230 120.570 0.050 0.000 2.638 26 I HA 0.088 4.258 4.170 -0.000 0.000 0.286 26 I C 0.508 176.672 176.117 0.079 0.000 1.088 26 I CA -0.003 61.326 61.300 0.048 0.000 1.397 26 I CB 0.366 38.401 38.000 0.059 0.000 1.414 26 I HN 0.863 nan 8.210 nan 0.000 0.566 27 N N 3.135 121.847 118.700 0.020 0.000 2.727 27 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 27 N C -1.194 174.321 175.510 0.007 0.000 1.048 27 N CA 0.483 53.541 53.050 0.013 0.000 0.714 27 N CB -0.732 37.772 38.487 0.029 0.000 0.959 27 N HN 0.262 nan 8.380 nan 0.000 0.544 28 V N 0.353 120.229 119.914 -0.063 0.000 2.465 28 V HA 0.610 4.730 4.120 -0.000 0.000 0.279 28 V C 0.860 176.874 176.094 -0.133 0.000 1.045 28 V CA -0.581 61.653 62.300 -0.111 0.000 0.938 28 V CB 1.530 33.199 31.823 -0.257 0.000 0.986 28 V HN 0.365 nan 8.190 nan 0.000 0.467 29 A N 5.443 128.189 122.820 -0.122 0.000 2.444 29 A HA 0.559 4.879 4.320 -0.000 0.000 0.273 29 A C -0.329 177.092 177.584 -0.273 0.000 1.136 29 A CA -0.115 51.802 52.037 -0.199 0.000 0.799 29 A CB 0.011 18.947 19.000 -0.107 0.000 1.081 29 A HN 0.704 nan 8.150 nan 0.000 0.509 30 V N 4.655 124.339 119.914 -0.384 0.000 2.444 30 V HA 0.369 4.489 4.120 -0.000 0.000 0.294 30 V C -0.612 175.182 176.094 -0.499 0.000 1.022 30 V CA -0.484 61.617 62.300 -0.333 0.000 0.850 30 V CB 1.261 32.950 31.823 -0.223 0.000 0.992 30 V HN 0.994 nan 8.190 nan 0.000 0.426 31 H N 2.006 121.000 119.070 -0.126 0.000 2.524 31 H HA 0.780 5.336 4.556 -0.000 0.000 0.353 31 H C -0.692 174.425 175.328 -0.352 0.000 1.136 31 H CA -0.722 55.175 56.048 -0.251 0.000 1.193 31 H CB 2.185 31.805 29.762 -0.238 0.000 1.558 31 H HN 0.479 nan 8.280 nan 0.000 0.515 32 V N 3.395 123.093 119.914 -0.361 0.000 2.628 32 V HA 0.456 4.576 4.120 -0.000 0.000 0.306 32 V C -0.847 174.945 176.094 -0.502 0.000 1.045 32 V CA -0.824 61.313 62.300 -0.272 0.000 0.905 32 V CB 1.156 32.987 31.823 0.013 0.000 0.997 32 V HN 0.549 nan 8.190 nan 0.000 0.436 33 F N 2.178 122.194 119.950 0.110 0.000 2.576 33 F HA 0.744 5.271 4.527 -0.000 0.000 0.313 33 F C 0.174 176.038 175.800 0.107 0.000 1.078 33 F CA -0.975 57.131 58.000 0.176 0.000 0.921 33 F CB 2.058 41.138 39.000 0.134 0.000 1.232 33 F HN 0.485 nan 8.300 nan 0.000 0.459 34 R N 1.285 121.919 120.500 0.223 0.000 2.343 34 R HA 0.517 4.857 4.340 -0.000 0.000 0.320 34 R C -0.871 175.407 176.300 -0.037 0.000 0.956 34 R CA -1.031 54.923 56.100 -0.244 0.000 0.836 34 R CB 1.711 31.631 30.300 -0.634 0.000 1.151 34 R HN 0.592 nan 8.270 nan 0.000 0.450 35 K N 2.242 122.518 120.400 -0.206 0.000 2.524 35 K HA 0.092 4.411 4.320 -0.000 0.000 0.279 35 K C -0.294 176.092 176.600 -0.357 0.000 0.993 35 K CA 0.323 56.245 56.287 -0.608 0.000 1.030 35 K CB 0.632 32.686 32.500 -0.743 0.000 0.891 35 K HN 0.772 nan 8.250 nan 0.000 0.488 36 A N 3.045 125.665 122.820 -0.334 0.000 2.247 36 A HA 0.547 4.867 4.320 -0.000 0.000 0.313 36 A C 0.986 178.457 177.584 -0.189 0.000 1.109 36 A CA 0.172 52.091 52.037 -0.197 0.000 0.890 36 A CB 0.727 19.640 19.000 -0.145 0.000 1.239 36 A HN 0.881 nan 8.150 nan 0.000 0.506 37 A N -0.055 122.689 122.820 -0.127 0.000 1.978 37 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 37 A C 1.243 178.756 177.584 -0.118 0.000 1.170 37 A CA 1.972 53.944 52.037 -0.108 0.000 0.636 37 A CB -0.585 18.372 19.000 -0.073 0.000 0.810 37 A HN 0.819 nan 8.150 nan 0.000 0.448 38 D N -2.100 118.225 120.400 -0.125 0.000 2.340 38 D HA 0.102 4.742 4.640 -0.000 0.000 0.217 38 D C -0.634 175.567 176.300 -0.165 0.000 1.081 38 D CA 0.548 54.475 54.000 -0.121 0.000 0.842 38 D CB -0.128 40.615 40.800 -0.093 0.000 0.934 38 D HN 0.257 nan 8.370 nan 0.000 0.511 39 D N -0.120 120.137 120.400 -0.238 0.000 3.017 39 D HA -0.114 4.526 4.640 -0.000 0.000 0.220 39 D C -0.785 175.253 176.300 -0.437 0.000 1.141 39 D CA 0.851 54.645 54.000 -0.342 0.000 0.848 39 D CB -1.786 38.869 40.800 -0.242 0.000 1.102 39 D HN 0.201 nan 8.370 nan 0.000 0.427 40 T N -0.254 114.063 114.554 -0.395 0.000 2.824 40 T HA 0.426 4.776 4.350 -0.000 0.000 0.280 40 T C 0.110 174.565 174.700 -0.407 0.000 0.995 40 T CA -0.473 61.428 62.100 -0.332 0.000 1.009 40 T CB 0.736 69.515 68.868 -0.149 0.000 0.955 40 T HN 0.052 nan 8.240 nan 0.000 0.452 41 W N 3.204 124.440 121.300 -0.107 0.000 2.485 41 W HA 0.245 4.905 4.660 0.000 0.000 0.315 41 W C 0.544 177.106 176.519 0.072 0.000 1.304 41 W CA -0.795 56.502 57.345 -0.080 0.000 1.345 41 W CB 0.306 29.555 29.460 -0.353 0.000 1.368 41 W HN 0.386 nan 8.180 nan 0.000 0.497 42 E N 4.831 125.227 120.200 0.328 0.000 2.180 42 E HA 0.156 4.506 4.350 -0.000 0.000 0.283 42 E C -2.100 174.773 176.600 0.455 0.000 1.061 42 E CA -2.228 54.350 56.400 0.297 0.000 0.861 42 E CB 0.360 30.172 29.700 0.186 0.000 1.056 42 E HN 0.034 nan 8.360 nan 0.000 0.407 43 P HA -0.126 nan 4.420 nan 0.000 0.259 43 P C -0.347 177.051 177.300 0.164 0.000 1.163 43 P CA 0.676 63.912 63.100 0.226 0.000 0.760 43 P CB 0.151 31.939 31.700 0.146 0.000 0.762 44 F N 4.009 123.905 119.950 -0.090 0.000 2.522 44 F HA 0.558 5.085 4.527 -0.000 0.000 0.275 44 F C 0.320 176.082 175.800 -0.063 0.000 0.890 44 F CA 0.569 58.559 58.000 -0.016 0.000 1.157 44 F CB 0.208 39.255 39.000 0.078 0.000 1.117 44 F HN 0.324 nan 8.300 nan 0.000 0.787 45 A N -0.427 122.408 122.820 0.024 0.000 2.566 45 A HA 0.718 5.038 4.320 -0.000 0.000 0.292 45 A C -1.225 176.305 177.584 -0.090 0.000 1.112 45 A CA -0.196 51.789 52.037 -0.086 0.000 0.707 45 A CB 1.288 20.276 19.000 -0.020 0.000 1.302 45 A HN 0.147 nan 8.150 nan 0.000 0.409 46 S N -1.240 114.403 115.700 -0.095 0.000 2.535 46 S HA 0.803 5.272 4.470 -0.000 0.000 0.272 46 S C -0.400 174.122 174.600 -0.130 0.000 1.149 46 S CA 0.400 58.543 58.200 -0.095 0.000 0.888 46 S CB 1.461 64.675 63.200 0.023 0.000 1.110 46 S HN 2.528 nan 8.310 nan 0.000 0.463 47 G N 2.632 111.311 108.800 -0.201 0.000 2.340 47 G HA2 0.501 4.461 3.960 -0.000 0.000 0.299 47 G HA3 0.501 4.461 3.960 -0.000 0.000 0.299 47 G C -2.319 172.476 174.900 -0.176 0.000 1.291 47 G CA -0.718 44.290 45.100 -0.154 0.000 0.841 47 G HN 0.684 nan 8.290 nan 0.000 0.500 48 K N 0.293 120.623 120.400 -0.117 0.000 2.422 48 K HA 0.615 4.935 4.320 -0.000 0.000 0.251 48 K C -0.163 176.388 176.600 -0.082 0.000 0.933 48 K CA -0.684 55.541 56.287 -0.103 0.000 0.798 48 K CB 2.136 34.593 32.500 -0.071 0.000 1.238 48 K HN 0.779 nan 8.250 nan 0.000 0.428 49 T N -0.600 113.901 114.554 -0.089 0.000 2.901 49 T HA 0.098 4.448 4.350 -0.000 0.000 0.301 49 T C 0.868 175.543 174.700 -0.041 0.000 1.012 49 T CA -0.691 61.362 62.100 -0.077 0.000 1.135 49 T CB 0.886 69.690 68.868 -0.108 0.000 0.936 49 T HN 0.592 nan 8.240 nan 0.000 0.539 50 S N 1.939 117.627 115.700 -0.020 0.000 2.562 50 S HA 0.115 4.585 4.470 -0.000 0.000 0.256 50 S C 1.277 175.877 174.600 -0.000 0.000 1.248 50 S CA -0.293 57.906 58.200 -0.001 0.000 0.988 50 S CB 0.057 63.271 63.200 0.022 0.000 1.035 50 S HN 0.867 nan 8.310 nan 0.000 0.548 51 E N 0.308 120.512 120.200 0.007 0.000 2.106 51 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 51 E C 2.063 178.668 176.600 0.009 0.000 0.984 51 E CA 1.314 57.719 56.400 0.009 0.000 0.806 51 E CB -0.246 29.459 29.700 0.008 0.000 0.750 51 E HN 0.782 nan 8.360 nan 0.000 0.458 52 S N -1.480 114.227 115.700 0.011 0.000 2.562 52 S HA 0.138 4.608 4.470 -0.000 0.000 0.221 52 S C 1.402 176.000 174.600 -0.004 0.000 0.975 52 S CA 0.480 58.687 58.200 0.012 0.000 0.918 52 S CB 0.716 63.932 63.200 0.027 0.000 0.772 52 S HN 0.408 nan 8.310 nan 0.000 0.531 53 G N 0.414 109.203 108.800 -0.019 0.000 2.134 53 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.209 53 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.209 53 G C -0.433 174.424 174.900 -0.072 0.000 0.993 53 G CA -0.182 44.884 45.100 -0.057 0.000 0.669 53 G HN 0.565 nan 8.290 nan 0.000 0.519 54 E N -0.123 120.052 120.200 -0.041 0.000 2.185 54 E HA 0.493 4.842 4.350 -0.000 0.000 0.261 54 E C -0.296 176.269 176.600 -0.059 0.000 0.879 54 E CA -0.712 55.649 56.400 -0.065 0.000 0.756 54 E CB 1.934 31.652 29.700 0.030 0.000 1.152 54 E HN 0.197 nan 8.360 nan 0.000 0.416 55 L N 5.279 126.415 121.223 -0.144 0.000 2.282 55 L HA 0.219 4.559 4.340 -0.000 0.000 0.287 55 L C -0.122 176.632 176.870 -0.195 0.000 1.075 55 L CA -0.241 54.525 54.840 -0.123 0.000 0.839 55 L CB -0.123 41.854 42.059 -0.136 0.000 1.219 55 L HN 0.526 nan 8.230 nan 0.000 0.434 56 H N 2.637 121.675 119.070 -0.054 0.000 2.499 56 H HA 0.227 4.783 4.556 -0.000 0.000 0.352 56 H C 0.960 176.257 175.328 -0.053 0.000 1.237 56 H CA 0.453 56.472 56.048 -0.047 0.000 1.343 56 H CB 1.798 31.539 29.762 -0.036 0.000 1.578 56 H HN 0.759 nan 8.280 nan 0.000 0.577 57 G N 0.921 109.772 108.800 0.085 0.000 2.155 57 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 57 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 57 G C 1.253 176.135 174.900 -0.030 0.000 0.983 57 G CA 0.634 45.749 45.100 0.025 0.000 0.676 57 G HN 0.572 nan 8.290 nan 0.000 0.528 58 L N -1.016 120.170 121.223 -0.062 0.000 2.129 58 L HA 0.061 4.400 4.340 -0.000 0.000 0.212 58 L C 1.788 178.590 176.870 -0.114 0.000 1.087 58 L CA 2.249 57.030 54.840 -0.098 0.000 0.757 58 L CB -0.106 41.876 42.059 -0.128 0.000 0.896 58 L HN 0.530 nan 8.230 nan 0.000 0.434 59 T N -2.879 111.610 114.554 -0.107 0.000 2.648 59 T HA 0.401 4.751 4.350 -0.000 0.000 0.304 59 T C -1.000 173.690 174.700 -0.017 0.000 1.312 59 T CA -0.094 61.954 62.100 -0.086 0.000 1.023 59 T CB 1.471 70.287 68.868 -0.085 0.000 1.612 59 T HN 0.126 nan 8.240 nan 0.000 0.487 60 T N -0.789 113.791 114.554 0.043 0.000 2.916 60 T HA 0.523 4.873 4.350 -0.000 0.000 0.292 60 T C 1.062 175.854 174.700 0.152 0.000 1.064 60 T CA -0.662 61.484 62.100 0.077 0.000 1.011 60 T CB 1.662 70.561 68.868 0.052 0.000 1.152 60 T HN 0.682 nan 8.240 nan 0.000 0.510 61 E N 0.808 121.088 120.200 0.135 0.000 2.086 61 E HA -0.286 4.064 4.350 -0.000 0.000 0.200 61 E C 1.694 178.395 176.600 0.167 0.000 1.012 61 E CA 1.601 58.096 56.400 0.158 0.000 0.812 61 E CB -0.133 29.631 29.700 0.108 0.000 0.743 61 E HN 0.860 nan 8.360 nan 0.000 0.453 62 E N 0.895 121.173 120.200 0.129 0.000 2.072 62 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 62 E C 1.854 178.549 176.600 0.159 0.000 0.985 62 E CA 1.010 57.480 56.400 0.117 0.000 0.801 62 E CB 0.126 29.874 29.700 0.081 0.000 0.750 62 E HN 0.303 nan 8.360 nan 0.000 0.452 63 E N -0.559 119.753 120.200 0.188 0.000 2.358 63 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 63 E C -0.055 176.817 176.600 0.454 0.000 1.010 63 E CA -0.117 56.422 56.400 0.230 0.000 0.856 63 E CB 0.105 29.883 29.700 0.129 0.000 0.795 63 E HN 0.075 nan 8.360 nan 0.000 0.504 64 F N 2.397 122.483 119.950 0.227 0.000 2.375 64 F HA 0.209 4.736 4.527 -0.000 0.000 0.362 64 F C -0.038 175.838 175.800 0.126 0.000 1.129 64 F CA -1.639 56.490 58.000 0.217 0.000 1.154 64 F CB 0.277 39.336 39.000 0.097 0.000 1.205 64 F HN -0.311 nan 8.300 nan 0.000 0.513 65 V N 2.545 122.518 119.914 0.099 0.000 3.113 65 V HA 0.548 4.668 4.120 -0.000 0.000 0.316 65 V C -0.196 175.860 176.094 -0.064 0.000 1.125 65 V CA -1.231 61.076 62.300 0.012 0.000 1.026 65 V CB 1.508 33.395 31.823 0.107 0.000 1.080 65 V HN 0.644 nan 8.190 nan 0.000 0.444 66 E N 0.471 120.638 120.200 -0.054 0.000 2.529 66 E HA 0.450 4.800 4.350 -0.000 0.000 0.259 66 E C 0.152 176.735 176.600 -0.028 0.000 0.966 66 E CA 1.139 57.507 56.400 -0.054 0.000 0.937 66 E CB 0.075 29.756 29.700 -0.032 0.000 0.923 66 E HN 1.386 nan 8.360 nan 0.000 0.468 67 G N 3.078 111.865 108.800 -0.022 0.000 2.320 67 G HA2 0.252 4.211 3.960 -0.000 0.000 0.296 67 G HA3 0.252 4.211 3.960 -0.000 0.000 0.296 67 G C -1.319 173.501 174.900 -0.133 0.000 1.306 67 G CA -0.896 44.124 45.100 -0.133 0.000 0.836 67 G HN 0.504 nan 8.290 nan 0.000 0.517 68 I N 0.397 120.801 120.570 -0.277 0.000 2.377 68 I HA 0.526 4.696 4.170 -0.000 0.000 0.293 68 I C -1.019 174.901 176.117 -0.329 0.000 0.987 68 I CA -0.718 60.482 61.300 -0.167 0.000 1.185 68 I CB 1.627 39.590 38.000 -0.061 0.000 1.341 68 I HN 0.388 nan 8.210 nan 0.000 0.455 69 Y N 3.960 124.033 120.300 -0.379 0.000 2.499 69 Y HA 0.462 5.012 4.550 -0.000 0.000 0.347 69 Y C -0.130 175.518 175.900 -0.419 0.000 0.987 69 Y CA -0.999 56.833 58.100 -0.446 0.000 1.044 69 Y CB 1.966 39.937 38.460 -0.815 0.000 1.245 69 Y HN 0.383 nan 8.280 nan 0.000 0.461 70 K N 2.153 122.446 120.400 -0.180 0.000 2.483 70 K HA 0.632 4.952 4.320 -0.000 0.000 0.256 70 K C -1.881 174.707 176.600 -0.020 0.000 0.961 70 K CA -0.499 55.611 56.287 -0.296 0.000 0.873 70 K CB 0.927 32.832 32.500 -0.991 0.000 1.107 70 K HN 0.531 nan 8.250 nan 0.000 0.432 71 V N 4.208 124.165 119.914 0.071 0.000 2.364 71 V HA 0.217 4.337 4.120 -0.000 0.000 0.272 71 V C -0.114 175.979 176.094 -0.000 0.000 1.036 71 V CA -0.526 61.815 62.300 0.069 0.000 0.880 71 V CB 1.012 32.914 31.823 0.132 0.000 0.991 71 V HN 0.774 nan 8.190 nan 0.000 0.460 72 E N 5.044 125.240 120.200 -0.006 0.000 2.133 72 E HA 0.564 4.914 4.350 -0.000 0.000 0.274 72 E C -1.229 175.338 176.600 -0.055 0.000 0.930 72 E CA -0.642 55.722 56.400 -0.061 0.000 0.770 72 E CB 1.338 31.020 29.700 -0.029 0.000 1.104 72 E HN 0.649 nan 8.360 nan 0.000 0.403 73 I N 3.654 124.167 120.570 -0.096 0.000 2.354 73 I HA 0.104 4.274 4.170 -0.000 0.000 0.292 73 I C -0.032 176.044 176.117 -0.069 0.000 0.989 73 I CA -0.607 60.621 61.300 -0.120 0.000 1.188 73 I CB 1.488 39.374 38.000 -0.190 0.000 1.342 73 I HN 0.476 nan 8.210 nan 0.000 0.457 74 D N 4.601 124.972 120.400 -0.048 0.000 2.671 74 D HA -0.013 4.627 4.640 -0.000 0.000 0.228 74 D C 1.595 177.871 176.300 -0.041 0.000 1.102 74 D CA 0.080 54.086 54.000 0.011 0.000 1.044 74 D CB 0.352 41.178 40.800 0.043 0.000 1.113 74 D HN 0.687 nan 8.370 nan 0.000 0.480 75 T N -0.915 113.591 114.554 -0.079 0.000 2.746 75 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 75 T C 1.839 176.541 174.700 0.003 0.000 1.039 75 T CA 1.217 63.235 62.100 -0.137 0.000 1.142 75 T CB -0.082 68.717 68.868 -0.115 0.000 0.866 75 T HN 0.320 nan 8.240 nan 0.000 0.444 76 K N 1.038 121.494 120.400 0.093 0.000 2.032 76 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 76 K C 2.558 179.238 176.600 0.133 0.000 1.048 76 K CA 1.640 58.017 56.287 0.149 0.000 0.927 76 K CB -0.503 32.046 32.500 0.082 0.000 0.712 76 K HN 0.337 nan 8.250 nan 0.000 0.441 77 S N 0.101 115.854 115.700 0.088 0.000 2.365 77 S HA -0.208 4.261 4.470 -0.000 0.000 0.225 77 S C 1.619 176.264 174.600 0.077 0.000 1.039 77 S CA 1.583 59.828 58.200 0.075 0.000 1.033 77 S CB -0.569 62.668 63.200 0.061 0.000 0.887 77 S HN 0.462 nan 8.310 nan 0.000 0.447 78 Y N 0.679 120.924 120.300 -0.093 0.000 2.070 78 Y HA -0.223 4.327 4.550 0.000 0.000 0.280 78 Y C 2.058 177.927 175.900 -0.052 0.000 1.148 78 Y CA 1.567 59.561 58.100 -0.177 0.000 1.125 78 Y CB -0.647 37.563 38.460 -0.415 0.000 0.975 78 Y HN 0.318 nan 8.280 nan 0.000 0.492 79 W N 0.633 122.007 121.300 0.123 0.000 2.338 79 W HA -0.201 4.459 4.660 0.000 0.000 0.304 79 W C 2.525 179.037 176.519 -0.012 0.000 1.212 79 W CA 1.076 58.451 57.345 0.050 0.000 1.264 79 W CB -0.179 29.359 29.460 0.130 0.000 1.142 79 W HN -0.051 nan 8.180 nan 0.000 0.512 80 K N 0.062 120.598 120.400 0.226 0.000 2.057 80 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 80 K C 2.141 178.776 176.600 0.058 0.000 1.050 80 K CA 1.278 57.637 56.287 0.120 0.000 0.935 80 K CB -0.526 32.029 32.500 0.091 0.000 0.715 80 K HN 0.062 nan 8.250 nan 0.000 0.439 81 A N 0.540 123.369 122.820 0.016 0.000 2.225 81 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 81 A C 1.549 179.101 177.584 -0.053 0.000 1.164 81 A CA 1.124 53.143 52.037 -0.031 0.000 0.710 81 A CB -0.078 18.884 19.000 -0.063 0.000 0.780 81 A HN 0.127 nan 8.150 nan 0.000 0.473 82 L N -2.301 118.904 121.223 -0.030 0.000 2.766 82 L HA 0.345 4.685 4.340 -0.000 0.000 0.242 82 L C 1.558 178.451 176.870 0.038 0.000 1.136 82 L CA 0.994 55.826 54.840 -0.013 0.000 0.933 82 L CB 0.027 42.084 42.059 -0.004 0.000 1.241 82 L HN 0.579 nan 8.230 nan 0.000 0.522 83 G N 0.234 109.064 108.800 0.050 0.000 2.141 83 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.242 83 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.242 83 G C 0.338 175.270 174.900 0.055 0.000 0.982 83 G CA 0.362 45.490 45.100 0.046 0.000 0.662 83 G HN 0.283 nan 8.290 nan 0.000 0.527 84 I N 0.724 121.346 120.570 0.086 0.000 2.488 84 I HA 0.538 4.708 4.170 -0.000 0.000 0.299 84 I C 0.716 176.880 176.117 0.078 0.000 0.984 84 I CA -0.680 60.648 61.300 0.047 0.000 1.250 84 I CB 2.022 39.992 38.000 -0.050 0.000 1.389 84 I HN 0.048 nan 8.210 nan 0.000 0.488 85 S N 6.329 122.064 115.700 0.059 0.000 2.404 85 S HA 0.409 4.879 4.470 -0.000 0.000 0.309 85 S C -2.102 172.543 174.600 0.074 0.000 1.076 85 S CA -1.419 56.828 58.200 0.077 0.000 1.095 85 S CB 0.108 63.353 63.200 0.076 0.000 0.972 85 S HN 0.342 nan 8.310 nan 0.000 0.484 86 P HA 0.207 nan 4.420 nan 0.000 0.276 86 P C 0.370 177.573 177.300 -0.161 0.000 1.252 86 P CA -0.588 62.519 63.100 0.012 0.000 0.802 86 P CB 0.529 32.394 31.700 0.276 0.000 1.035 87 F N 0.346 119.938 119.950 -0.597 0.000 2.335 87 F HA 0.072 4.599 4.527 -0.000 0.000 0.296 87 F C 0.708 176.236 175.800 -0.454 0.000 1.091 87 F CA 0.701 58.235 58.000 -0.777 0.000 1.399 87 F CB -0.289 37.911 39.000 -1.333 0.000 1.067 87 F HN 0.288 nan 8.300 nan 0.000 0.520 88 H N 0.507 119.467 119.070 -0.183 0.000 2.458 88 H HA 0.214 4.770 4.556 -0.000 0.000 0.330 88 H C 1.145 176.349 175.328 -0.208 0.000 1.111 88 H CA -0.439 55.482 56.048 -0.210 0.000 1.245 88 H CB 1.048 30.851 29.762 0.070 0.000 1.456 88 H HN -0.005 nan 8.280 nan 0.000 0.488 89 E N 2.250 122.310 120.200 -0.234 0.000 2.118 89 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 89 E C 0.381 176.846 176.600 -0.225 0.000 0.992 89 E CA 1.382 57.596 56.400 -0.310 0.000 0.804 89 E CB 0.036 29.404 29.700 -0.554 0.000 0.741 89 E HN 0.814 nan 8.360 nan 0.000 0.458 90 H N -3.648 115.425 119.070 0.005 0.000 2.876 90 H HA 0.608 5.164 4.556 -0.000 0.000 0.284 90 H C -1.498 173.727 175.328 -0.171 0.000 1.445 90 H CA -0.769 55.241 56.048 -0.063 0.000 1.141 90 H CB 0.837 30.576 29.762 -0.038 0.000 1.816 90 H HN -0.041 nan 8.280 nan 0.000 0.511 91 A N 1.448 124.224 122.820 -0.073 0.000 2.311 91 A HA 0.363 4.683 4.320 -0.000 0.000 0.306 91 A C -0.443 177.064 177.584 -0.129 0.000 1.189 91 A CA -0.774 51.027 52.037 -0.393 0.000 0.791 91 A CB 0.916 19.237 19.000 -1.132 0.000 1.172 91 A HN 0.534 nan 8.150 nan 0.000 0.481 92 E N 1.534 121.754 120.200 0.033 0.000 2.249 92 E HA 0.456 4.806 4.350 -0.000 0.000 0.280 92 E C -0.992 175.658 176.600 0.083 0.000 1.016 92 E CA -0.606 55.789 56.400 -0.007 0.000 0.830 92 E CB 2.111 31.796 29.700 -0.024 0.000 1.081 92 E HN 0.303 nan 8.360 nan 0.000 0.395 93 V N 3.273 123.232 119.914 0.075 0.000 2.376 93 V HA 0.189 4.309 4.120 -0.000 0.000 0.287 93 V C -0.256 175.972 176.094 0.223 0.000 1.015 93 V CA -0.831 61.566 62.300 0.161 0.000 0.834 93 V CB 1.563 33.483 31.823 0.163 0.000 1.001 93 V HN 0.409 nan 8.190 nan 0.000 0.428 94 V N 6.776 126.814 119.914 0.207 0.000 2.370 94 V HA 0.707 4.827 4.120 -0.000 0.000 0.283 94 V C -0.436 175.851 176.094 0.320 0.000 1.023 94 V CA -0.446 61.964 62.300 0.184 0.000 0.857 94 V CB 1.038 32.929 31.823 0.113 0.000 0.985 94 V HN 0.813 nan 8.190 nan 0.000 0.443 95 F N 1.294 121.319 119.950 0.125 0.000 2.654 95 F HA 0.742 5.269 4.527 -0.000 0.000 0.308 95 F C -0.303 175.576 175.800 0.131 0.000 1.108 95 F CA -0.873 57.196 58.000 0.115 0.000 0.957 95 F CB 1.173 40.227 39.000 0.091 0.000 1.309 95 F HN 0.262 nan 8.300 nan 0.000 0.446 96 T N 2.244 116.943 114.554 0.241 0.000 2.869 96 T HA 0.725 5.075 4.350 -0.000 0.000 0.295 96 T C -0.162 174.655 174.700 0.195 0.000 0.987 96 T CA 0.049 62.227 62.100 0.130 0.000 1.109 96 T CB 1.093 70.026 68.868 0.107 0.000 0.932 96 T HN 0.979 nan 8.240 nan 0.000 0.518 97 A N 2.910 125.724 122.820 -0.010 0.000 2.454 97 A HA 0.711 5.031 4.320 -0.000 0.000 0.302 97 A C 0.444 177.863 177.584 -0.274 0.000 1.079 97 A CA -0.952 50.916 52.037 -0.282 0.000 0.731 97 A CB 0.755 19.304 19.000 -0.752 0.000 1.299 97 A HN 0.767 nan 8.150 nan 0.000 0.413 98 N N 0.323 118.919 118.700 -0.174 0.000 2.708 98 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 98 N C 0.086 175.590 175.510 -0.010 0.000 1.123 98 N CA 1.445 54.452 53.050 -0.072 0.000 0.739 98 N CB -0.611 37.724 38.487 -0.253 0.000 1.113 98 N HN 0.903 nan 8.380 nan 0.000 0.561 99 D N -0.624 119.795 120.400 0.031 0.000 2.339 99 D HA 0.034 4.674 4.640 -0.000 0.000 0.217 99 D C 0.589 176.912 176.300 0.039 0.000 1.050 99 D CA 0.507 54.523 54.000 0.026 0.000 0.856 99 D CB -0.113 40.705 40.800 0.030 0.000 0.922 99 D HN 0.279 nan 8.370 nan 0.000 0.518 100 S N -0.824 114.910 115.700 0.057 0.000 2.569 100 S HA 0.569 5.039 4.470 -0.000 0.000 0.215 100 S C 0.534 175.157 174.600 0.038 0.000 1.096 100 S CA -0.144 58.084 58.200 0.046 0.000 1.183 100 S CB 0.249 63.480 63.200 0.051 0.000 1.324 100 S HN 0.602 nan 8.310 nan 0.000 0.421 101 G N 2.210 111.030 108.800 0.034 0.000 2.710 101 G HA2 0.016 3.976 3.960 -0.000 0.000 0.668 101 G HA3 0.016 3.976 3.960 -0.000 0.000 0.668 101 G C -3.382 171.541 174.900 0.039 0.000 1.320 101 G CA -0.637 44.479 45.100 0.027 0.000 0.860 101 G HN 0.523 nan 8.290 nan 0.000 0.538 102 P HA 0.592 nan 4.420 nan 0.000 0.293 102 P C -0.298 177.025 177.300 0.038 0.000 1.313 102 P CA -0.179 62.951 63.100 0.049 0.000 0.787 102 P CB 0.952 32.678 31.700 0.043 0.000 0.910 103 R N 2.063 122.602 120.500 0.066 0.000 2.808 103 R HA 0.548 4.888 4.340 -0.000 0.000 0.272 103 R C -0.085 176.223 176.300 0.013 0.000 0.995 103 R CA -0.982 55.095 56.100 -0.038 0.000 0.917 103 R CB 2.547 32.721 30.300 -0.210 0.000 1.217 103 R HN 0.365 nan 8.270 nan 0.000 0.471 104 R N 1.439 121.885 120.500 -0.090 0.000 2.407 104 R HA 0.347 4.687 4.340 -0.000 0.000 0.303 104 R C -0.969 175.242 176.300 -0.149 0.000 0.981 104 R CA -0.524 55.584 56.100 0.014 0.000 0.905 104 R CB 1.090 31.402 30.300 0.020 0.000 1.099 104 R HN 0.505 nan 8.270 nan 0.000 0.459 105 Y N 0.124 120.450 120.300 0.044 0.000 2.377 105 Y HA 0.301 4.851 4.550 -0.000 0.000 0.339 105 Y C 0.299 176.159 175.900 -0.067 0.000 1.011 105 Y CA -0.617 57.473 58.100 -0.017 0.000 1.093 105 Y CB 2.568 41.041 38.460 0.022 0.000 1.201 105 Y HN 0.392 nan 8.280 nan 0.000 0.455 106 T N 5.129 119.687 114.554 0.006 0.000 2.864 106 T HA 0.435 4.785 4.350 -0.000 0.000 0.299 106 T C -0.593 174.057 174.700 -0.083 0.000 1.011 106 T CA -0.565 61.506 62.100 -0.049 0.000 0.975 106 T CB 0.269 69.101 68.868 -0.060 0.000 0.962 106 T HN 0.259 nan 8.240 nan 0.000 0.448 107 I N 3.033 123.543 120.570 -0.100 0.000 2.396 107 I HA 0.682 4.852 4.170 -0.000 0.000 0.292 107 I C 0.449 176.515 176.117 -0.086 0.000 0.999 107 I CA -0.882 60.354 61.300 -0.107 0.000 1.310 107 I CB 0.822 38.760 38.000 -0.105 0.000 1.404 107 I HN 0.664 nan 8.210 nan 0.000 0.496 108 A N 5.205 127.986 122.820 -0.065 0.000 2.374 108 A HA 0.888 5.208 4.320 -0.000 0.000 0.305 108 A C -0.696 176.869 177.584 -0.031 0.000 1.053 108 A CA -0.530 51.474 52.037 -0.055 0.000 0.726 108 A CB 1.625 20.599 19.000 -0.045 0.000 1.229 108 A HN 0.835 nan 8.150 nan 0.000 0.431 109 A N 1.557 124.352 122.820 -0.041 0.000 2.371 109 A HA 0.735 5.054 4.320 -0.000 0.000 0.311 109 A C -1.205 176.371 177.584 -0.014 0.000 1.068 109 A CA -0.466 51.567 52.037 -0.007 0.000 0.744 109 A CB 1.236 20.213 19.000 -0.039 0.000 1.239 109 A HN 1.893 nan 8.150 nan 0.000 0.435 110 L N 3.097 124.350 121.223 0.050 0.000 2.325 110 L HA 0.729 5.069 4.340 -0.000 0.000 0.281 110 L C -1.424 175.527 176.870 0.135 0.000 1.004 110 L CA -0.208 54.668 54.840 0.060 0.000 0.823 110 L CB 0.981 43.079 42.059 0.064 0.000 1.236 110 L HN 0.603 nan 8.230 nan 0.000 0.415 111 L N 4.505 125.805 121.223 0.129 0.000 2.317 111 L HA 0.734 5.073 4.340 -0.000 0.000 0.281 111 L C -0.000 177.205 176.870 0.558 0.000 1.024 111 L CA -0.370 54.625 54.840 0.258 0.000 0.810 111 L CB 1.761 43.794 42.059 -0.043 0.000 1.240 111 L HN 0.697 nan 8.230 nan 0.000 0.427 112 S N 1.604 117.711 115.700 0.679 0.000 2.588 112 S HA 0.423 4.893 4.470 -0.000 0.000 0.275 112 S C -2.114 172.726 174.600 0.400 0.000 1.130 112 S CA -0.827 57.700 58.200 0.545 0.000 0.855 112 S CB 2.425 65.790 63.200 0.276 0.000 1.116 112 S HN 0.324 nan 8.310 nan 0.000 0.472 113 P HA -0.072 nan 4.420 nan 0.000 0.215 113 P C 0.152 177.569 177.300 0.196 0.000 1.157 113 P CA 1.483 64.375 63.100 -0.347 0.000 0.874 113 P CB 0.068 31.606 31.700 -0.269 0.000 0.790 114 Y N -1.840 118.527 120.300 0.113 0.000 2.636 114 Y HA 0.494 5.044 4.550 0.000 0.000 0.260 114 Y C 0.534 176.615 175.900 0.302 0.000 1.177 114 Y CA -0.051 58.144 58.100 0.159 0.000 1.209 114 Y CB 0.524 38.956 38.460 -0.045 0.000 1.166 114 Y HN -0.171 nan 8.280 nan 0.000 0.531 115 S N -0.032 115.979 115.700 0.519 0.000 2.543 115 S HA 0.609 5.079 4.470 -0.000 0.000 0.274 115 S C -1.921 172.912 174.600 0.388 0.000 1.149 115 S CA -0.559 57.868 58.200 0.378 0.000 0.866 115 S CB 0.723 64.052 63.200 0.214 0.000 1.111 115 S HN 0.207 nan 8.310 nan 0.000 0.457 116 Y N 0.164 120.514 120.300 0.084 0.000 2.592 116 Y HA 0.782 5.331 4.550 -0.000 0.000 0.334 116 Y C -0.801 175.109 175.900 0.017 0.000 1.136 116 Y CA -0.819 57.305 58.100 0.041 0.000 1.042 116 Y CB 0.895 39.343 38.460 -0.020 0.000 1.325 116 Y HN 0.595 nan 8.280 nan 0.000 0.457 117 S N 1.598 117.352 115.700 0.091 0.000 2.513 117 S HA 0.769 5.239 4.470 -0.000 0.000 0.299 117 S C -1.002 173.668 174.600 0.117 0.000 1.087 117 S CA -0.326 57.880 58.200 0.009 0.000 1.012 117 S CB 1.946 65.150 63.200 0.007 0.000 1.044 117 S HN 1.081 nan 8.310 nan 0.000 0.485 118 T N 1.393 115.996 114.554 0.082 0.000 2.887 118 T HA 0.797 5.147 4.350 -0.000 0.000 0.288 118 T C -0.686 174.028 174.700 0.025 0.000 1.021 118 T CA -0.144 62.005 62.100 0.082 0.000 1.000 118 T CB 1.536 70.481 68.868 0.130 0.000 1.034 118 T HN 1.247 nan 8.240 nan 0.000 0.467 119 T N 0.461 115.015 114.554 0.000 0.000 2.894 119 T HA 0.796 5.146 4.350 -0.000 0.000 0.309 119 T C -1.114 173.558 174.700 -0.048 0.000 1.208 119 T CA -0.701 61.387 62.100 -0.020 0.000 1.016 119 T CB 1.460 70.318 68.868 -0.017 0.000 1.192 119 T HN 0.902 nan 8.240 nan 0.000 0.491 120 A N 1.677 124.462 122.820 -0.057 0.000 2.342 120 A HA 0.788 5.108 4.320 -0.000 0.000 0.323 120 A C -0.690 176.849 177.584 -0.074 0.000 1.125 120 A CA -0.789 51.197 52.037 -0.085 0.000 0.785 120 A CB 1.644 20.584 19.000 -0.100 0.000 1.221 120 A HN 1.017 nan 8.150 nan 0.000 0.463 121 V N 3.624 123.487 119.914 -0.085 0.000 2.340 121 V HA 0.342 4.462 4.120 -0.000 0.000 0.277 121 V C -0.237 175.774 176.094 -0.137 0.000 1.017 121 V CA -0.459 61.787 62.300 -0.090 0.000 0.820 121 V CB 1.144 32.927 31.823 -0.066 0.000 1.028 121 V HN 0.884 nan 8.190 nan 0.000 0.436 122 V N 5.313 125.113 119.914 -0.191 0.000 2.481 122 V HA 0.839 4.959 4.120 -0.000 0.000 0.286 122 V C 0.281 176.232 176.094 -0.238 0.000 1.042 122 V CA 0.280 62.371 62.300 -0.348 0.000 0.928 122 V CB 2.007 33.513 31.823 -0.528 0.000 0.986 122 V HN 0.935 nan 8.190 nan 0.000 0.462 123 T N 3.224 117.639 114.554 -0.233 0.000 2.807 123 T HA 0.517 4.867 4.350 -0.000 0.000 0.279 123 T C 0.025 174.650 174.700 -0.125 0.000 0.993 123 T CA -0.659 61.359 62.100 -0.137 0.000 0.970 123 T CB 0.589 69.401 68.868 -0.093 0.000 0.950 123 T HN 0.885 nan 8.240 nan 0.000 0.441 124 N N 0.000 118.649 118.700 -0.085 0.000 1.763 124 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 124 N CA 0.000 53.013 53.050 -0.062 0.000 0.885 124 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667