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 1tz8_1_D DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.998 174.990 0.013 0.000 1.270 10 C CA 0.000 59.028 59.018 0.017 0.000 1.963 10 C CB 0.000 nan 27.740 nan 0.000 2.134 11 P HA 0.245 nan 4.420 nan 0.000 0.241 11 P C -0.109 177.202 177.300 0.018 0.000 1.191 11 P CA 0.605 63.755 63.100 0.084 0.000 0.771 11 P CB 0.381 32.241 31.700 0.266 0.000 0.929 12 L N -0.090 121.036 121.223 -0.161 0.000 2.476 12 L HA 0.631 4.971 4.340 0.000 0.000 0.269 12 L C -1.250 175.535 176.870 -0.142 0.000 0.965 12 L CA -0.729 53.999 54.840 -0.187 0.000 0.845 12 L CB 2.157 43.910 42.059 -0.509 0.000 1.259 12 L HN -0.233 nan 8.230 nan 0.000 0.403 13 M N 5.315 124.848 119.600 -0.112 0.000 2.446 13 M HA 0.629 5.109 4.480 0.000 0.000 0.294 13 M C -2.008 174.188 176.300 -0.174 0.000 1.158 13 M CA -0.552 54.630 55.300 -0.196 0.000 0.899 13 M CB 2.310 34.774 32.600 -0.227 0.000 1.687 13 M HN 0.380 nan 8.290 nan 0.000 0.455 14 V N 4.301 124.088 119.914 -0.211 0.000 2.540 14 V HA 0.574 4.694 4.120 0.000 0.000 0.302 14 V C -0.609 175.379 176.094 -0.178 0.000 1.035 14 V CA -0.777 61.427 62.300 -0.159 0.000 0.873 14 V CB 2.077 33.821 31.823 -0.132 0.000 0.992 14 V HN 0.821 nan 8.190 nan 0.000 0.428 15 K N 3.346 123.664 120.400 -0.136 0.000 2.443 15 K HA 0.829 5.149 4.320 0.000 0.000 0.252 15 K C -1.916 174.620 176.600 -0.106 0.000 0.933 15 K CA -0.497 55.718 56.287 -0.121 0.000 0.792 15 K CB 2.302 34.745 32.500 -0.095 0.000 1.185 15 K HN 0.486 nan 8.250 nan 0.000 0.425 16 V N 5.407 125.249 119.914 -0.121 0.000 2.577 16 V HA 0.471 4.591 4.120 0.000 0.000 0.303 16 V C -0.645 175.364 176.094 -0.142 0.000 1.042 16 V CA -0.880 61.332 62.300 -0.147 0.000 0.872 16 V CB 1.571 33.260 31.823 -0.223 0.000 0.998 16 V HN 0.705 nan 8.190 nan 0.000 0.423 17 L N 2.981 124.142 121.223 -0.102 0.000 2.341 17 L HA 0.654 4.994 4.340 0.000 0.000 0.267 17 L C -0.776 176.068 176.870 -0.044 0.000 1.009 17 L CA -0.586 54.216 54.840 -0.062 0.000 0.819 17 L CB 2.362 44.415 42.059 -0.011 0.000 1.323 17 L HN 0.589 nan 8.230 nan 0.000 0.425 18 D N 1.221 121.622 120.400 0.001 0.000 2.373 18 D HA 0.332 4.972 4.640 0.000 0.000 0.227 18 D C 0.427 176.840 176.300 0.188 0.000 1.091 18 D CA -0.282 53.787 54.000 0.115 0.000 0.840 18 D CB 2.189 43.066 40.800 0.129 0.000 1.060 18 D HN 0.606 nan 8.370 nan 0.000 0.502 19 A N 3.350 126.319 122.820 0.248 0.000 2.119 19 A HA 0.001 4.321 4.320 0.000 0.000 0.216 19 A C 1.922 179.623 177.584 0.194 0.000 1.152 19 A CA 0.596 52.746 52.037 0.189 0.000 0.708 19 A CB 0.121 19.223 19.000 0.170 0.000 0.805 19 A HN 0.488 nan 8.150 nan 0.000 0.460 20 V N -0.460 119.629 119.914 0.290 0.000 2.446 20 V HA -0.079 4.041 4.120 0.000 0.000 0.244 20 V C 2.308 178.517 176.094 0.193 0.000 1.039 20 V CA 1.655 64.100 62.300 0.240 0.000 1.045 20 V CB -0.559 31.462 31.823 0.330 0.000 0.681 20 V HN 0.504 nan 8.190 nan 0.000 0.459 21 R N 0.087 120.715 120.500 0.213 0.000 2.312 21 R HA 0.277 4.617 4.340 0.000 0.000 0.205 21 R C 1.352 177.716 176.300 0.107 0.000 0.904 21 R CA 0.606 56.794 56.100 0.147 0.000 1.052 21 R CB 0.323 30.713 30.300 0.149 0.000 1.014 21 R HN 0.527 nan 8.270 nan 0.000 0.503 22 G N 2.247 111.112 108.800 0.108 0.000 2.333 22 G HA2 -0.287 3.673 3.960 0.000 0.000 0.296 22 G HA3 -0.287 3.673 3.960 0.000 0.000 0.296 22 G C -0.154 174.783 174.900 0.061 0.000 1.059 22 G CA 0.633 45.779 45.100 0.076 0.000 1.050 22 G HN 0.450 nan 8.290 nan 0.000 0.508 23 S N -1.707 114.032 115.700 0.064 0.000 2.625 23 S HA 0.876 5.346 4.470 0.000 0.000 0.271 23 S C -3.190 171.424 174.600 0.025 0.000 1.161 23 S CA -1.442 56.785 58.200 0.045 0.000 0.820 23 S CB 2.788 66.021 63.200 0.055 0.000 1.137 23 S HN 0.112 nan 8.310 nan 0.000 0.470 24 P HA 0.390 nan 4.420 nan 0.000 0.269 24 P C -1.022 176.249 177.300 -0.049 0.000 1.215 24 P CA -0.196 62.888 63.100 -0.027 0.000 0.780 24 P CB 0.263 31.952 31.700 -0.018 0.000 0.898 25 A N 3.724 126.451 122.820 -0.156 0.000 2.391 25 A HA 0.413 4.733 4.320 0.000 0.000 0.316 25 A C 0.103 177.570 177.584 -0.195 0.000 1.381 25 A CA -0.466 51.373 52.037 -0.331 0.000 0.998 25 A CB -0.879 17.668 19.000 -0.756 0.000 1.147 25 A HN 0.445 nan 8.150 nan 0.000 0.545 26 I N 1.756 122.323 120.570 -0.005 0.000 2.499 26 I HA 0.208 4.378 4.170 0.000 0.000 0.296 26 I C 0.933 177.069 176.117 0.032 0.000 0.992 26 I CA -0.377 60.927 61.300 0.006 0.000 1.297 26 I CB 0.988 39.005 38.000 0.027 0.000 1.410 26 I HN 0.796 nan 8.210 nan 0.000 0.507 27 N N 2.567 121.261 118.700 -0.009 0.000 2.747 27 N HA -0.153 4.587 4.740 0.000 0.000 0.249 27 N C -0.901 174.604 175.510 -0.009 0.000 1.107 27 N CA 0.346 53.391 53.050 -0.008 0.000 0.707 27 N CB -0.784 37.709 38.487 0.010 0.000 1.054 27 N HN 0.309 nan 8.380 nan 0.000 0.555 28 V N 0.505 120.383 119.914 -0.059 0.000 2.461 28 V HA 0.608 4.728 4.120 0.000 0.000 0.275 28 V C 1.079 177.114 176.094 -0.099 0.000 1.047 28 V CA -0.304 61.944 62.300 -0.087 0.000 0.955 28 V CB 1.120 32.814 31.823 -0.215 0.000 0.988 28 V HN 0.409 nan 8.190 nan 0.000 0.471 29 A N 5.563 128.340 122.820 -0.073 0.000 2.409 29 A HA 0.604 4.924 4.320 0.000 0.000 0.262 29 A C -0.353 177.132 177.584 -0.164 0.000 1.113 29 A CA -0.190 51.772 52.037 -0.126 0.000 0.790 29 A CB 0.351 19.332 19.000 -0.031 0.000 1.046 29 A HN 0.710 nan 8.150 nan 0.000 0.496 30 V N 4.035 123.770 119.914 -0.299 0.000 2.531 30 V HA 0.376 4.496 4.120 0.000 0.000 0.301 30 V C -0.891 174.928 176.094 -0.459 0.000 1.034 30 V CA -0.508 61.639 62.300 -0.254 0.000 0.865 30 V CB 1.483 33.195 31.823 -0.185 0.000 0.995 30 V HN 0.985 nan 8.190 nan 0.000 0.424 31 H N 2.081 121.062 119.070 -0.149 0.000 2.547 31 H HA 0.705 5.261 4.556 0.000 0.000 0.342 31 H C -0.578 174.490 175.328 -0.433 0.000 1.048 31 H CA -0.577 55.286 56.048 -0.308 0.000 1.204 31 H CB 1.993 31.577 29.762 -0.298 0.000 1.493 31 H HN 0.470 nan 8.280 nan 0.000 0.511 32 V N 4.152 123.843 119.914 -0.371 0.000 2.547 32 V HA 0.426 4.546 4.120 0.000 0.000 0.299 32 V C -0.585 175.258 176.094 -0.418 0.000 1.040 32 V CA -0.671 61.502 62.300 -0.212 0.000 0.913 32 V CB 0.784 32.674 31.823 0.113 0.000 0.992 32 V HN 0.535 nan 8.190 nan 0.000 0.449 33 F N 2.298 122.341 119.950 0.156 0.000 2.588 33 F HA 0.720 5.247 4.527 0.000 0.000 0.314 33 F C 0.085 176.016 175.800 0.219 0.000 1.069 33 F CA -0.792 57.331 58.000 0.205 0.000 0.931 33 F CB 1.989 41.034 39.000 0.075 0.000 1.260 33 F HN 0.327 nan 8.300 nan 0.000 0.465 34 R N 1.942 122.667 120.500 0.375 0.000 2.599 34 R HA 0.399 4.739 4.340 0.000 0.000 0.295 34 R C -0.998 175.306 176.300 0.007 0.000 0.963 34 R CA -0.899 55.148 56.100 -0.088 0.000 0.883 34 R CB 1.708 31.701 30.300 -0.513 0.000 1.171 34 R HN 0.755 nan 8.270 nan 0.000 0.450 35 K N 2.832 123.038 120.400 -0.324 0.000 2.339 35 K HA 0.287 4.607 4.320 0.000 0.000 0.286 35 K C -0.765 175.597 176.600 -0.395 0.000 1.050 35 K CA -0.126 55.754 56.287 -0.679 0.000 0.956 35 K CB 1.070 32.985 32.500 -0.975 0.000 0.990 35 K HN 0.651 nan 8.250 nan 0.000 0.475 36 A N 3.419 126.050 122.820 -0.314 0.000 2.252 36 A HA 0.515 4.835 4.320 0.000 0.000 0.305 36 A C 1.143 178.614 177.584 -0.189 0.000 1.097 36 A CA 0.160 52.082 52.037 -0.192 0.000 0.849 36 A CB 0.738 nan 19.000 nan 0.000 1.142 36 A HN 0.946 nan 8.150 nan 0.000 0.499 37 A N 0.463 123.204 122.820 -0.131 0.000 1.940 37 A HA -0.235 4.085 4.320 0.000 0.000 0.221 37 A C 1.334 178.846 177.584 -0.120 0.000 1.190 37 A CA 2.241 54.210 52.037 -0.113 0.000 0.647 37 A CB -0.870 nan 19.000 nan 0.000 0.821 37 A HN 0.827 nan 8.150 nan 0.000 0.457 38 D N -1.228 119.104 120.400 -0.115 0.000 2.392 38 D HA 0.013 4.653 4.640 0.000 0.000 0.228 38 D C 0.473 176.685 176.300 -0.146 0.000 1.003 38 D CA 1.059 54.994 54.000 -0.108 0.000 0.917 38 D CB -0.686 40.064 40.800 -0.083 0.000 0.890 38 D HN 0.473 nan 8.370 nan 0.000 0.532 39 D N -1.610 118.663 120.400 -0.211 0.000 3.070 39 D HA -0.144 4.496 4.640 0.000 0.000 0.210 39 D C 0.509 176.589 176.300 -0.366 0.000 1.103 39 D CA 1.233 55.059 54.000 -0.288 0.000 0.980 39 D CB -1.784 38.895 40.800 -0.202 0.000 1.100 39 D HN 0.757 nan 8.370 nan 0.000 0.423 40 T N -1.653 112.721 114.554 -0.300 0.000 2.918 40 T HA 0.533 4.883 4.350 0.000 0.000 0.283 40 T C -0.059 174.441 174.700 -0.333 0.000 1.001 40 T CA -0.261 61.686 62.100 -0.254 0.000 1.041 40 T CB 0.731 69.536 68.868 -0.106 0.000 1.028 40 T HN 0.368 nan 8.240 nan 0.000 0.511 41 W N 0.992 122.237 121.300 -0.093 0.000 2.331 41 W HA 0.523 5.183 4.660 -0.000 0.000 0.306 41 W C 0.551 177.079 176.519 0.015 0.000 1.162 41 W CA -0.308 56.987 57.345 -0.084 0.000 1.232 41 W CB 0.582 29.891 29.460 -0.251 0.000 1.235 41 W HN 0.911 nan 8.180 nan 0.000 0.479 42 E N 4.686 125.106 120.200 0.366 0.000 2.166 42 E HA 0.399 4.749 4.350 0.000 0.000 0.275 42 E C -2.704 174.196 176.600 0.501 0.000 0.941 42 E CA -2.605 53.994 56.400 0.331 0.000 0.784 42 E CB 0.798 30.610 29.700 0.187 0.000 1.115 42 E HN 0.196 nan 8.360 nan 0.000 0.399 43 P HA 0.041 nan 4.420 nan 0.000 0.260 43 P C -0.305 177.129 177.300 0.224 0.000 1.172 43 P CA 0.380 63.655 63.100 0.292 0.000 0.760 43 P CB 0.229 32.048 31.700 0.198 0.000 0.773 44 F N 3.868 123.804 119.950 -0.024 0.000 2.577 44 F HA 0.570 5.097 4.527 0.000 0.000 0.276 44 F C 0.294 176.093 175.800 -0.002 0.000 1.032 44 F CA 0.662 58.691 58.000 0.049 0.000 1.297 44 F CB 0.409 39.507 39.000 0.163 0.000 1.061 44 F HN 0.380 nan 8.300 nan 0.000 0.680 45 A N -0.408 122.352 122.820 -0.101 0.000 2.586 45 A HA 0.657 4.977 4.320 0.000 0.000 0.291 45 A C -1.083 176.404 177.584 -0.161 0.000 1.062 45 A CA 0.061 51.979 52.037 -0.198 0.000 0.666 45 A CB 0.533 19.398 19.000 -0.225 0.000 1.281 45 A HN 0.605 nan 8.150 nan 0.000 0.421 46 S N -0.924 114.673 115.700 -0.173 0.000 2.611 46 S HA 0.975 5.445 4.470 0.000 0.000 0.268 46 S C -0.199 174.272 174.600 -0.216 0.000 1.156 46 S CA 0.283 58.340 58.200 -0.239 0.000 0.817 46 S CB 0.988 64.038 63.200 -0.250 0.000 1.122 46 S HN 2.807 nan 8.310 nan 0.000 0.466 47 G N 0.128 108.764 108.800 -0.272 0.000 2.325 47 G HA2 0.528 4.488 3.960 0.000 0.000 0.295 47 G HA3 0.528 4.488 3.960 0.000 0.000 0.295 47 G C -2.124 172.658 174.900 -0.197 0.000 1.274 47 G CA -0.587 44.399 45.100 -0.190 0.000 0.857 47 G HN 0.857 nan 8.290 nan 0.000 0.499 48 K N 0.015 120.335 120.400 -0.132 0.000 2.422 48 K HA 0.821 5.141 4.320 0.000 0.000 0.251 48 K C 0.304 176.849 176.600 -0.092 0.000 0.933 48 K CA -0.243 55.976 56.287 -0.113 0.000 0.798 48 K CB 1.441 33.893 32.500 -0.079 0.000 1.238 48 K HN 1.413 nan 8.250 nan 0.000 0.428 49 T N -0.573 113.922 114.554 -0.097 0.000 2.932 49 T HA 0.158 4.508 4.350 0.000 0.000 0.312 49 T C 0.883 175.552 174.700 -0.051 0.000 1.071 49 T CA -0.188 61.861 62.100 -0.086 0.000 1.128 49 T CB 0.536 69.336 68.868 -0.114 0.000 0.984 49 T HN 0.695 nan 8.240 nan 0.000 0.549 50 S N 1.674 117.357 115.700 -0.028 0.000 2.652 50 S HA 0.217 4.687 4.470 0.000 0.000 0.267 50 S C 1.191 175.786 174.600 -0.009 0.000 1.201 50 S CA -0.774 57.421 58.200 -0.008 0.000 0.996 50 S CB 0.398 63.611 63.200 0.022 0.000 1.054 50 S HN 0.722 nan 8.310 nan 0.000 0.561 51 E N 0.763 120.962 120.200 -0.002 0.000 2.267 51 E HA -0.097 4.253 4.350 0.000 0.000 0.197 51 E C 2.035 178.635 176.600 0.000 0.000 0.998 51 E CA 1.457 57.856 56.400 -0.001 0.000 0.830 51 E CB -0.537 29.163 29.700 -0.001 0.000 0.751 51 E HN 0.770 nan 8.360 nan 0.000 0.491 52 S N -1.337 114.367 115.700 0.006 0.000 2.593 52 S HA 0.221 4.692 4.470 0.000 0.000 0.217 52 S C 1.483 176.079 174.600 -0.007 0.000 0.966 52 S CA 0.561 58.766 58.200 0.009 0.000 0.914 52 S CB 0.358 63.575 63.200 0.028 0.000 0.776 52 S HN 0.248 nan 8.310 nan 0.000 0.523 53 G N 0.550 109.334 108.800 -0.026 0.000 2.148 53 G HA2 -0.233 3.728 3.960 0.000 0.000 0.254 53 G HA3 -0.233 3.728 3.960 0.000 0.000 0.254 53 G C -0.296 174.558 174.900 -0.077 0.000 0.981 53 G CA 0.252 45.313 45.100 -0.065 0.000 0.670 53 G HN 0.618 nan 8.290 nan 0.000 0.528 54 E N -0.935 119.238 120.200 -0.045 0.000 2.207 54 E HA 0.660 5.010 4.350 0.000 0.000 0.270 54 E C -0.909 175.627 176.600 -0.106 0.000 0.927 54 E CA -1.099 55.243 56.400 -0.098 0.000 0.799 54 E CB 2.174 31.857 29.700 -0.029 0.000 1.172 54 E HN 0.170 nan 8.360 nan 0.000 0.404 55 L N 3.108 124.193 121.223 -0.231 0.000 2.353 55 L HA 0.346 4.686 4.340 0.000 0.000 0.270 55 L C -1.540 175.168 176.870 -0.270 0.000 1.003 55 L CA -0.347 54.392 54.840 -0.169 0.000 0.862 55 L CB 0.327 42.295 42.059 -0.152 0.000 1.221 55 L HN 0.524 nan 8.230 nan 0.000 0.430 56 H N 2.823 121.852 119.070 -0.068 0.000 2.567 56 H HA 0.734 5.290 4.556 0.000 0.000 0.345 56 H C 0.938 176.223 175.328 -0.072 0.000 1.169 56 H CA -0.038 55.971 56.048 -0.066 0.000 1.227 56 H CB 1.765 31.495 29.762 -0.053 0.000 1.607 56 H HN 0.749 nan 8.280 nan 0.000 0.534 57 G N 0.791 109.619 108.800 0.048 0.000 2.137 57 G HA2 -0.274 3.686 3.960 0.000 0.000 0.237 57 G HA3 -0.274 3.686 3.960 0.000 0.000 0.237 57 G C 0.888 175.754 174.900 -0.057 0.000 1.002 57 G CA 0.444 45.540 45.100 -0.006 0.000 0.702 57 G HN 0.578 nan 8.290 nan 0.000 0.515 58 L N -0.937 120.235 121.223 -0.085 0.000 2.131 58 L HA 0.166 4.506 4.340 0.000 0.000 0.210 58 L C 1.716 178.504 176.870 -0.137 0.000 1.092 58 L CA 2.054 56.826 54.840 -0.114 0.000 0.759 58 L CB -0.090 41.901 42.059 -0.114 0.000 0.903 58 L HN 0.499 nan 8.230 nan 0.000 0.435 59 T N -2.439 112.042 114.554 -0.121 0.000 2.665 59 T HA 0.458 4.808 4.350 0.000 0.000 0.303 59 T C -0.985 173.689 174.700 -0.042 0.000 1.334 59 T CA -0.083 61.959 62.100 -0.097 0.000 1.011 59 T CB 1.646 70.505 68.868 -0.015 0.000 1.573 59 T HN 0.164 nan 8.240 nan 0.000 0.492 60 T N -1.822 112.755 114.554 0.039 0.000 2.865 60 T HA 0.721 5.071 4.350 0.000 0.000 0.294 60 T C 1.224 176.025 174.700 0.169 0.000 1.119 60 T CA 0.350 62.493 62.100 0.072 0.000 1.007 60 T CB 0.901 69.801 68.868 0.052 0.000 1.225 60 T HN 0.728 nan 8.240 nan 0.000 0.515 61 E N 0.150 120.441 120.200 0.152 0.000 2.267 61 E HA -0.132 4.218 4.350 0.000 0.000 0.197 61 E C 1.734 178.441 176.600 0.178 0.000 0.998 61 E CA 1.521 58.033 56.400 0.188 0.000 0.830 61 E CB -0.871 28.906 29.700 0.129 0.000 0.751 61 E HN 0.733 nan 8.360 nan 0.000 0.491 62 E N 0.211 120.497 120.200 0.143 0.000 2.028 62 E HA -0.140 4.211 4.350 0.000 0.000 0.191 62 E C 2.033 178.737 176.600 0.174 0.000 0.988 62 E CA 1.665 58.141 56.400 0.126 0.000 0.799 62 E CB -0.101 29.650 29.700 0.085 0.000 0.755 62 E HN 0.721 nan 8.360 nan 0.000 0.447 63 E N -0.211 120.127 120.200 0.230 0.000 2.340 63 E HA 0.007 4.358 4.350 0.000 0.000 0.194 63 E C 0.328 177.272 176.600 0.573 0.000 0.996 63 E CA -0.135 56.466 56.400 0.334 0.000 0.869 63 E CB -0.117 29.729 29.700 0.243 0.000 0.835 63 E HN 0.003 nan 8.360 nan 0.000 0.493 64 F N 2.061 122.205 119.950 0.324 0.000 2.679 64 F HA 0.292 4.819 4.527 0.000 0.000 0.351 64 F C 0.274 176.176 175.800 0.169 0.000 1.279 64 F CA -1.354 56.795 58.000 0.248 0.000 1.227 64 F CB -0.852 38.228 39.000 0.133 0.000 1.623 64 F HN -0.152 nan 8.300 nan 0.000 0.666 65 V N 1.901 121.894 119.914 0.131 0.000 3.170 65 V HA 0.339 4.459 4.120 0.000 0.000 0.309 65 V C 0.249 176.287 176.094 -0.093 0.000 1.071 65 V CA -0.629 61.682 62.300 0.017 0.000 1.063 65 V CB 0.706 32.567 31.823 0.062 0.000 1.123 65 V HN 0.288 nan 8.190 nan 0.000 0.464 66 E N 1.158 121.312 120.200 -0.076 0.000 2.608 66 E HA 0.455 4.805 4.350 0.000 0.000 0.259 66 E C 0.251 176.799 176.600 -0.086 0.000 0.951 66 E CA 0.611 56.964 56.400 -0.079 0.000 0.945 66 E CB 0.126 29.799 29.700 -0.044 0.000 0.916 66 E HN 2.556 nan 8.360 nan 0.000 0.477 67 G N 2.460 111.204 108.800 -0.092 0.000 2.322 67 G HA2 0.372 4.332 3.960 0.000 0.000 0.295 67 G HA3 0.372 4.332 3.960 0.000 0.000 0.295 67 G C -1.012 173.746 174.900 -0.236 0.000 1.369 67 G CA -0.541 44.420 45.100 -0.231 0.000 0.821 67 G HN 0.747 nan 8.290 nan 0.000 0.536 68 I N 0.746 121.112 120.570 -0.341 0.000 2.321 68 I HA 0.452 4.622 4.170 0.000 0.000 0.291 68 I C -0.933 175.022 176.117 -0.271 0.000 0.998 68 I CA -0.629 60.544 61.300 -0.211 0.000 1.227 68 I CB 1.232 39.162 38.000 -0.117 0.000 1.368 68 I HN 0.366 nan 8.210 nan 0.000 0.466 69 Y N 5.096 125.211 120.300 -0.309 0.000 2.468 69 Y HA 0.475 5.025 4.550 0.000 0.000 0.342 69 Y C 0.028 175.768 175.900 -0.267 0.000 1.021 69 Y CA -0.824 57.104 58.100 -0.286 0.000 1.079 69 Y CB 1.808 39.891 38.460 -0.628 0.000 1.226 69 Y HN 0.379 nan 8.280 nan 0.000 0.460 70 K N 2.337 122.681 120.400 -0.094 0.000 2.358 70 K HA 0.650 4.970 4.320 0.000 0.000 0.260 70 K C -1.964 174.635 176.600 -0.000 0.000 0.956 70 K CA -0.564 55.569 56.287 -0.258 0.000 0.834 70 K CB 1.250 33.184 32.500 -0.943 0.000 1.102 70 K HN 0.547 nan 8.250 nan 0.000 0.431 71 V N 4.259 124.213 119.914 0.066 0.000 2.328 71 V HA 0.225 4.345 4.120 0.000 0.000 0.278 71 V C -0.350 175.762 176.094 0.031 0.000 1.021 71 V CA -0.688 61.658 62.300 0.077 0.000 0.838 71 V CB 1.056 32.962 31.823 0.137 0.000 0.999 71 V HN 0.802 nan 8.190 nan 0.000 0.447 72 E N 5.319 125.537 120.200 0.030 0.000 2.113 72 E HA 0.537 4.887 4.350 0.000 0.000 0.273 72 E C -1.029 175.570 176.600 -0.003 0.000 0.924 72 E CA -0.548 55.848 56.400 -0.006 0.000 0.764 72 E CB 1.121 30.821 29.700 -0.001 0.000 1.104 72 E HN 0.664 nan 8.360 nan 0.000 0.406 73 I N 3.827 124.376 120.570 -0.036 0.000 2.321 73 I HA 0.124 4.294 4.170 0.000 0.000 0.291 73 I C -0.052 176.059 176.117 -0.011 0.000 0.998 73 I CA -0.710 60.555 61.300 -0.058 0.000 1.227 73 I CB 1.302 39.226 38.000 -0.127 0.000 1.368 73 I HN 0.519 nan 8.210 nan 0.000 0.466 74 D N 5.142 125.552 120.400 0.017 0.000 2.545 74 D HA -0.004 4.636 4.640 0.000 0.000 0.227 74 D C 1.518 177.849 176.300 0.051 0.000 1.150 74 D CA -0.055 53.987 54.000 0.070 0.000 1.046 74 D CB 0.529 41.385 40.800 0.093 0.000 1.098 74 D HN 0.685 nan 8.370 nan 0.000 0.502 75 T N -0.132 114.457 114.554 0.058 0.000 2.821 75 T HA -0.191 4.159 4.350 0.000 0.000 0.267 75 T C 1.804 176.643 174.700 0.231 0.000 1.046 75 T CA 0.931 63.092 62.100 0.102 0.000 1.139 75 T CB -0.023 68.934 68.868 0.148 0.000 0.871 75 T HN 0.290 nan 8.240 nan 0.000 0.454 76 K N 1.015 121.542 120.400 0.212 0.000 2.026 76 K HA -0.072 4.248 4.320 0.000 0.000 0.208 76 K C 2.546 179.250 176.600 0.173 0.000 1.048 76 K CA 1.514 57.930 56.287 0.215 0.000 0.929 76 K CB -0.339 32.242 32.500 0.135 0.000 0.713 76 K HN 0.337 nan 8.250 nan 0.000 0.439 77 S N -0.033 115.741 115.700 0.122 0.000 2.402 77 S HA -0.151 4.319 4.470 0.000 0.000 0.229 77 S C 1.515 176.148 174.600 0.054 0.000 1.021 77 S CA 1.067 59.315 58.200 0.081 0.000 0.974 77 S CB -0.424 62.817 63.200 0.068 0.000 0.800 77 S HN 0.421 nan 8.310 nan 0.000 0.484 78 Y N 0.939 121.179 120.300 -0.100 0.000 2.097 78 Y HA -0.214 4.336 4.550 0.000 0.000 0.282 78 Y C 1.862 177.609 175.900 -0.255 0.000 1.152 78 Y CA 1.498 59.444 58.100 -0.257 0.000 1.136 78 Y CB -0.567 37.618 38.460 -0.458 0.000 0.975 78 Y HN 0.281 nan 8.280 nan 0.000 0.498 79 W N 0.681 122.014 121.300 0.055 0.000 2.381 79 W HA -0.097 4.563 4.660 0.000 0.000 0.301 79 W C 2.416 178.896 176.519 -0.064 0.000 1.205 79 W CA 1.253 58.580 57.345 -0.031 0.000 1.285 79 W CB -0.231 29.275 29.460 0.075 0.000 1.133 79 W HN -0.107 nan 8.180 nan 0.000 0.521 80 K N 0.163 120.670 120.400 0.177 0.000 2.147 80 K HA -0.110 4.210 4.320 0.000 0.000 0.205 80 K C 2.198 178.816 176.600 0.030 0.000 1.049 80 K CA 1.307 57.654 56.287 0.099 0.000 0.936 80 K CB -0.482 32.065 32.500 0.078 0.000 0.722 80 K HN 0.111 nan 8.250 nan 0.000 0.446 81 A N 1.082 123.883 122.820 -0.030 0.000 2.067 81 A HA -0.078 4.242 4.320 0.000 0.000 0.219 81 A C 1.814 179.351 177.584 -0.079 0.000 1.158 81 A CA 1.060 53.057 52.037 -0.066 0.000 0.661 81 A CB -0.407 18.528 19.000 -0.109 0.000 0.801 81 A HN 0.182 nan 8.150 nan 0.000 0.452 82 L N -1.527 119.643 121.223 -0.088 0.000 2.591 82 L HA 0.236 4.576 4.340 0.000 0.000 0.228 82 L C 1.607 178.494 176.870 0.028 0.000 1.133 82 L CA 0.489 55.302 54.840 -0.045 0.000 0.880 82 L CB -0.238 41.792 42.059 -0.047 0.000 1.033 82 L HN 0.533 nan 8.230 nan 0.000 0.450 83 G N 0.853 109.676 108.800 0.039 0.000 2.157 83 G HA2 -0.261 3.699 3.960 0.000 0.000 0.248 83 G HA3 -0.261 3.699 3.960 0.000 0.000 0.248 83 G C 0.141 175.086 174.900 0.075 0.000 0.979 83 G CA -0.256 44.873 45.100 0.049 0.000 0.650 83 G HN 0.274 nan 8.290 nan 0.000 0.529 84 I N 1.218 121.859 120.570 0.118 0.000 2.428 84 I HA 0.489 4.659 4.170 0.000 0.000 0.296 84 I C 0.573 176.756 176.117 0.111 0.000 0.985 84 I CA -0.524 60.852 61.300 0.126 0.000 1.260 84 I CB 1.912 40.019 38.000 0.178 0.000 1.389 84 I HN 0.094 nan 8.210 nan 0.000 0.484 85 S N 7.640 123.381 115.700 0.068 0.000 2.404 85 S HA 0.454 4.924 4.470 0.000 0.000 0.309 85 S C -2.094 172.477 174.600 -0.047 0.000 1.076 85 S CA -1.352 56.871 58.200 0.040 0.000 1.095 85 S CB 0.254 63.481 63.200 0.045 0.000 0.972 85 S HN 0.371 nan 8.310 nan 0.000 0.484 86 P HA 0.305 nan 4.420 nan 0.000 0.281 86 P C 0.426 177.502 177.300 -0.372 0.000 1.281 86 P CA -0.708 62.213 63.100 -0.299 0.000 0.811 86 P CB 0.614 32.278 31.700 -0.059 0.000 1.154 87 F N 0.177 119.687 119.950 -0.734 0.000 2.179 87 F HA 0.063 4.590 4.527 -0.000 0.000 0.292 87 F C 0.939 176.507 175.800 -0.388 0.000 1.089 87 F CA 0.921 58.521 58.000 -0.666 0.000 1.295 87 F CB -0.795 37.698 39.000 -0.845 0.000 1.041 87 F HN 0.266 nan 8.300 nan 0.000 0.487 88 H N 0.742 119.755 119.070 -0.095 0.000 2.582 88 H HA 0.148 4.704 4.556 0.000 0.000 0.345 88 H C 1.233 176.473 175.328 -0.146 0.000 1.104 88 H CA -0.063 55.918 56.048 -0.113 0.000 1.390 88 H CB 0.715 30.579 29.762 0.169 0.000 1.461 88 H HN 0.075 nan 8.280 nan 0.000 0.551 89 E N 1.926 122.044 120.200 -0.136 0.000 2.204 89 E HA -0.080 4.270 4.350 0.000 0.000 0.194 89 E C 0.393 176.989 176.600 -0.007 0.000 0.989 89 E CA 1.110 57.440 56.400 -0.116 0.000 0.824 89 E CB 0.115 29.696 29.700 -0.199 0.000 0.756 89 E HN 0.796 nan 8.360 nan 0.000 0.477 90 H N -3.518 115.599 119.070 0.077 0.000 2.868 90 H HA 0.593 5.149 4.556 0.000 0.000 0.278 90 H C -1.486 173.789 175.328 -0.089 0.000 1.454 90 H CA -0.720 55.334 56.048 0.010 0.000 1.145 90 H CB 0.670 30.432 29.762 0.001 0.000 1.808 90 H HN -0.072 nan 8.280 nan 0.000 0.500 91 A N 0.865 123.658 122.820 -0.046 0.000 2.371 91 A HA 0.600 4.920 4.320 0.000 0.000 0.311 91 A C -0.828 176.707 177.584 -0.082 0.000 1.068 91 A CA -0.448 51.337 52.037 -0.420 0.000 0.744 91 A CB 1.669 19.925 19.000 -1.239 0.000 1.239 91 A HN 0.622 nan 8.150 nan 0.000 0.435 92 E N 0.292 120.520 120.200 0.047 0.000 2.256 92 E HA 0.686 5.036 4.350 0.000 0.000 0.267 92 E C -1.166 175.494 176.600 0.100 0.000 0.892 92 E CA -0.894 55.549 56.400 0.071 0.000 0.775 92 E CB 2.066 31.822 29.700 0.094 0.000 1.207 92 E HN 0.796 nan 8.360 nan 0.000 0.420 93 V N 1.267 121.243 119.914 0.103 0.000 2.525 93 V HA 0.484 4.604 4.120 0.000 0.000 0.299 93 V C -0.755 175.487 176.094 0.247 0.000 1.034 93 V CA -0.676 61.727 62.300 0.173 0.000 0.863 93 V CB 1.809 33.725 31.823 0.155 0.000 0.999 93 V HN 0.731 nan 8.190 nan 0.000 0.423 94 V N 6.566 126.630 119.914 0.250 0.000 2.487 94 V HA 0.748 4.868 4.120 0.000 0.000 0.298 94 V C -0.654 175.646 176.094 0.342 0.000 1.028 94 V CA -0.552 61.881 62.300 0.222 0.000 0.860 94 V CB 1.387 33.299 31.823 0.147 0.000 0.991 94 V HN 0.829 nan 8.190 nan 0.000 0.427 95 F N 1.038 121.057 119.950 0.115 0.000 2.678 95 F HA 0.689 5.216 4.527 0.000 0.000 0.308 95 F C -0.449 175.400 175.800 0.083 0.000 1.118 95 F CA -0.849 57.198 58.000 0.079 0.000 0.959 95 F CB 1.198 40.215 39.000 0.029 0.000 1.305 95 F HN 0.244 nan 8.300 nan 0.000 0.443 96 T N 2.509 117.150 114.554 0.145 0.000 2.832 96 T HA 0.673 5.023 4.350 0.000 0.000 0.296 96 T C -0.076 174.675 174.700 0.084 0.000 0.968 96 T CA 0.138 62.264 62.100 0.043 0.000 1.107 96 T CB 0.862 69.768 68.868 0.064 0.000 0.916 96 T HN 0.916 nan 8.240 nan 0.000 0.517 97 A N 3.690 126.474 122.820 -0.059 0.000 2.350 97 A HA 0.656 4.976 4.320 0.000 0.000 0.324 97 A C 0.508 178.044 177.584 -0.080 0.000 1.118 97 A CA -0.893 51.042 52.037 -0.170 0.000 0.783 97 A CB 0.418 19.016 19.000 -0.669 0.000 1.236 97 A HN 0.846 nan 8.150 nan 0.000 0.457 98 N N 1.192 119.961 118.700 0.114 0.000 2.735 98 N HA -0.180 4.560 4.740 0.000 0.000 0.248 98 N C 0.538 176.077 175.510 0.048 0.000 1.083 98 N CA 1.293 54.391 53.050 0.080 0.000 0.703 98 N CB -1.247 37.214 38.487 -0.043 0.000 1.005 98 N HN 0.758 nan 8.380 nan 0.000 0.550 99 D N -0.369 120.078 120.400 0.080 0.000 2.085 99 D HA 0.039 4.680 4.640 0.000 0.000 0.199 99 D C 1.698 178.026 176.300 0.046 0.000 0.981 99 D CA 1.539 55.570 54.000 0.052 0.000 0.834 99 D CB -0.054 40.787 40.800 0.067 0.000 0.992 99 D HN 0.673 nan 8.370 nan 0.000 0.457 100 S N -0.804 114.932 115.700 0.060 0.000 2.704 100 S HA 0.574 5.044 4.470 0.000 0.000 0.241 100 S C 0.783 175.406 174.600 0.038 0.000 1.264 100 S CA 0.384 58.610 58.200 0.043 0.000 1.236 100 S CB -0.602 nan 63.200 nan 0.000 0.928 100 S HN 0.831 nan 8.310 nan 0.000 0.492 101 G N 1.534 110.357 108.800 0.038 0.000 2.699 101 G HA2 -0.002 3.958 3.960 0.000 0.000 0.686 101 G HA3 -0.002 3.958 3.960 0.000 0.000 0.686 101 G C -3.258 171.671 174.900 0.049 0.000 1.301 101 G CA -0.654 44.467 45.100 0.035 0.000 0.816 101 G HN 0.299 nan 8.290 nan 0.000 0.595 102 P HA 0.366 nan 4.420 nan 0.000 0.268 102 P C -0.237 177.091 177.300 0.047 0.000 1.205 102 P CA 0.181 63.325 63.100 0.073 0.000 0.771 102 P CB 0.758 32.502 31.700 0.073 0.000 0.858 103 R N 0.434 120.968 120.500 0.057 0.000 2.855 103 R HA 0.512 4.852 4.340 0.000 0.000 0.266 103 R C -0.439 175.774 176.300 -0.146 0.000 1.034 103 R CA -1.043 54.965 56.100 -0.154 0.000 0.944 103 R CB 1.741 31.758 30.300 -0.471 0.000 1.219 103 R HN 0.260 nan 8.270 nan 0.000 0.474 104 R N 1.149 121.504 120.500 -0.242 0.000 2.265 104 R HA 0.440 4.780 4.340 0.000 0.000 0.319 104 R C -1.234 174.868 176.300 -0.331 0.000 1.006 104 R CA -0.324 55.693 56.100 -0.138 0.000 0.880 104 R CB -0.001 30.260 30.300 -0.066 0.000 1.077 104 R HN 0.520 nan 8.270 nan 0.000 0.454 105 Y N 1.193 121.519 120.300 0.043 0.000 2.352 105 Y HA 0.441 4.991 4.550 0.000 0.000 0.339 105 Y C 0.708 176.560 175.900 -0.081 0.000 0.992 105 Y CA -0.550 57.534 58.100 -0.026 0.000 1.100 105 Y CB 2.667 41.128 38.460 0.001 0.000 1.192 105 Y HN 0.572 nan 8.280 nan 0.000 0.458 106 T N 5.336 119.902 114.554 0.019 0.000 2.786 106 T HA 0.467 4.817 4.350 0.000 0.000 0.283 106 T C -0.480 174.185 174.700 -0.059 0.000 0.992 106 T CA -0.548 61.531 62.100 -0.035 0.000 0.954 106 T CB 0.312 69.152 68.868 -0.046 0.000 0.934 106 T HN 0.281 nan 8.240 nan 0.000 0.440 107 I N 3.525 124.047 120.570 -0.080 0.000 2.307 107 I HA 0.522 4.692 4.170 0.000 0.000 0.289 107 I C 0.469 176.543 176.117 -0.072 0.000 1.021 107 I CA -0.837 60.409 61.300 -0.090 0.000 1.224 107 I CB 0.402 38.349 38.000 -0.089 0.000 1.376 107 I HN 0.620 nan 8.210 nan 0.000 0.470 108 A N 5.722 128.510 122.820 -0.053 0.000 2.317 108 A HA 0.905 5.226 4.320 0.000 0.000 0.327 108 A C -0.283 177.290 177.584 -0.020 0.000 1.178 108 A CA -0.501 51.511 52.037 -0.042 0.000 0.817 108 A CB 1.345 20.327 19.000 -0.030 0.000 1.189 108 A HN 0.809 nan 8.150 nan 0.000 0.489 109 A N 1.826 124.631 122.820 -0.025 0.000 2.381 109 A HA 0.635 4.955 4.320 0.000 0.000 0.299 109 A C -1.253 176.338 177.584 0.012 0.000 1.049 109 A CA -0.410 51.630 52.037 0.005 0.000 0.715 109 A CB 1.042 20.019 19.000 -0.039 0.000 1.222 109 A HN 1.460 nan 8.150 nan 0.000 0.428 110 L N 3.418 124.681 121.223 0.066 0.000 2.296 110 L HA 0.707 5.047 4.340 0.000 0.000 0.286 110 L C -1.108 175.856 176.870 0.158 0.000 1.023 110 L CA -0.260 54.631 54.840 0.084 0.000 0.812 110 L CB 0.870 42.977 42.059 0.080 0.000 1.223 110 L HN 0.611 nan 8.230 nan 0.000 0.421 111 L N 4.492 125.830 121.223 0.192 0.000 2.329 111 L HA 0.685 5.025 4.340 0.000 0.000 0.279 111 L C -0.088 177.112 176.870 0.550 0.000 1.014 111 L CA -0.392 54.674 54.840 0.377 0.000 0.814 111 L CB 1.754 44.031 42.059 0.362 0.000 1.257 111 L HN 0.620 nan 8.230 nan 0.000 0.424 112 S N 1.760 117.724 115.700 0.440 0.000 2.632 112 S HA 0.449 4.919 4.470 0.000 0.000 0.289 112 S C -2.054 172.377 174.600 -0.282 0.000 1.115 112 S CA -1.011 57.267 58.200 0.131 0.000 0.889 112 S CB 2.402 65.644 63.200 0.071 0.000 1.116 112 S HN 0.352 nan 8.310 nan 0.000 0.486 113 P HA -0.097 nan 4.420 nan 0.000 0.217 113 P C 0.030 177.077 177.300 -0.421 0.000 1.151 113 P CA 1.543 64.045 63.100 -0.997 0.000 0.849 113 P CB 0.042 31.375 31.700 -0.613 0.000 0.787 114 Y N -1.622 118.606 120.300 -0.120 0.000 2.660 114 Y HA 0.338 4.888 4.550 0.000 0.000 0.254 114 Y C 0.632 176.590 175.900 0.097 0.000 1.176 114 Y CA -0.206 57.883 58.100 -0.018 0.000 1.195 114 Y CB 0.337 38.712 38.460 -0.141 0.000 1.190 114 Y HN -0.115 nan 8.280 nan 0.000 0.535 115 S N -0.135 115.749 115.700 0.308 0.000 2.535 115 S HA 0.672 5.142 4.470 0.000 0.000 0.272 115 S C -1.447 173.304 174.600 0.253 0.000 1.149 115 S CA -0.647 57.696 58.200 0.238 0.000 0.888 115 S CB 1.156 64.423 63.200 0.112 0.000 1.110 115 S HN 0.231 nan 8.310 nan 0.000 0.463 116 Y N -0.495 119.824 120.300 0.032 0.000 2.571 116 Y HA 0.860 5.410 4.550 0.000 0.000 0.341 116 Y C -0.799 175.099 175.900 -0.003 0.000 1.076 116 Y CA -0.852 57.247 58.100 -0.001 0.000 1.029 116 Y CB 1.432 39.851 38.460 -0.068 0.000 1.308 116 Y HN 0.829 nan 8.280 nan 0.000 0.461 117 S N 1.835 117.647 115.700 0.187 0.000 2.594 117 S HA 0.649 5.119 4.470 0.000 0.000 0.296 117 S C -1.374 173.315 174.600 0.149 0.000 1.124 117 S CA -0.260 57.995 58.200 0.091 0.000 1.011 117 S CB 1.440 64.670 63.200 0.051 0.000 1.016 117 S HN 1.058 nan 8.310 nan 0.000 0.485 118 T N 2.607 117.243 114.554 0.135 0.000 2.876 118 T HA 0.722 5.072 4.350 0.000 0.000 0.289 118 T C -0.782 173.948 174.700 0.050 0.000 1.014 118 T CA -0.249 61.913 62.100 0.103 0.000 0.986 118 T CB 1.811 70.764 68.868 0.141 0.000 1.021 118 T HN 0.657 nan 8.240 nan 0.000 0.458 119 T N 1.724 116.290 114.554 0.019 0.000 2.896 119 T HA 0.771 5.121 4.350 0.000 0.000 0.297 119 T C -1.380 173.303 174.700 -0.028 0.000 1.108 119 T CA -0.418 61.682 62.100 0.000 0.000 1.004 119 T CB 1.300 70.169 68.868 0.002 0.000 1.159 119 T HN 0.923 nan 8.240 nan 0.000 0.499 120 A N 2.449 125.245 122.820 -0.039 0.000 2.318 120 A HA 0.739 5.059 4.320 0.000 0.000 0.324 120 A C -0.810 176.751 177.584 -0.039 0.000 1.170 120 A CA -0.552 51.447 52.037 -0.064 0.000 0.810 120 A CB 1.101 20.038 19.000 -0.106 0.000 1.198 120 A HN 0.725 nan 8.150 nan 0.000 0.484 121 V N 3.208 123.097 119.914 -0.043 0.000 2.347 121 V HA 0.418 4.538 4.120 0.000 0.000 0.280 121 V C -0.336 175.713 176.094 -0.075 0.000 1.021 121 V CA -0.451 61.821 62.300 -0.046 0.000 0.847 121 V CB 1.092 32.891 31.823 -0.041 0.000 0.990 121 V HN 0.595 nan 8.190 nan 0.000 0.444 122 V N 4.864 124.719 119.914 -0.097 0.000 2.409 122 V HA 0.709 4.829 4.120 0.000 0.000 0.291 122 V C 0.302 176.290 176.094 -0.176 0.000 1.020 122 V CA -0.240 61.936 62.300 -0.207 0.000 0.848 122 V CB 1.783 33.498 31.823 -0.180 0.000 0.990 122 V HN 1.034 nan 8.190 nan 0.000 0.430 123 T N 0.637 115.068 114.554 -0.205 0.000 2.864 123 T HA 0.433 4.783 4.350 0.000 0.000 0.289 123 T C -0.036 174.582 174.700 -0.136 0.000 1.082 123 T CA -0.698 61.324 62.100 -0.131 0.000 1.009 123 T CB 1.699 70.515 68.868 -0.086 0.000 1.234 123 T HN 0.358 nan 8.240 nan 0.000 0.526 124 N N 0.000 118.651 118.700 -0.081 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.015 53.050 -0.058 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