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 1m5q_1_U DATA FIRST_RESID 12 DATA SEQUENCE FVAELNNLLG REVQVVLSNG EVYKGVLHAV DNQLNIVLAN ASNKAGEKFN DATA SEQUENCE RVFIXYRYIV HIDSTERRID XREFAKQAEK IFPGXVKYIE ETNVVLIGDK DATA SEQUENCE VRVSEIGVEG VGPVAERAKR LFEEFLK 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.803 175.800 0.005 0.000 0.967 12 F CA 0.000 58.004 58.000 0.006 0.000 1.383 12 F CB 0.000 39.009 39.000 0.015 0.000 1.145 13 V N 1.011 120.962 119.914 0.061 0.000 2.332 13 V HA -0.298 3.824 4.120 0.003 0.000 0.248 13 V C 2.685 178.831 176.094 0.087 0.000 1.055 13 V CA 2.729 65.072 62.300 0.072 0.000 1.038 13 V CB -0.769 31.050 31.823 -0.006 0.000 0.651 13 V HN 0.636 nan 8.190 nan 0.000 0.450 14 A N -0.284 122.577 122.820 0.067 0.000 1.902 14 A HA -0.233 4.089 4.320 0.003 0.000 0.217 14 A C 2.106 179.730 177.584 0.067 0.000 1.181 14 A CA 1.957 54.025 52.037 0.051 0.000 0.623 14 A CB -0.480 18.537 19.000 0.029 0.000 0.818 14 A HN 0.561 nan 8.150 nan 0.000 0.443 15 E N 0.195 120.457 120.200 0.102 0.000 2.051 15 E HA -0.125 4.227 4.350 0.003 0.000 0.192 15 E C 1.933 178.577 176.600 0.074 0.000 0.991 15 E CA 1.115 57.567 56.400 0.086 0.000 0.799 15 E CB -0.377 29.381 29.700 0.096 0.000 0.748 15 E HN 0.611 nan 8.360 nan 0.000 0.449 16 L N 0.615 121.906 121.223 0.113 0.000 2.042 16 L HA -0.222 4.120 4.340 0.003 0.000 0.210 16 L C 1.958 178.866 176.870 0.063 0.000 1.076 16 L CA 1.230 56.123 54.840 0.090 0.000 0.749 16 L CB -0.442 41.709 42.059 0.152 0.000 0.893 16 L HN 0.179 nan 8.230 nan 0.000 0.432 17 N N 0.078 118.815 118.700 0.062 0.000 2.205 17 N HA -0.240 4.502 4.740 0.003 0.000 0.186 17 N C 1.612 177.144 175.510 0.037 0.000 1.015 17 N CA 1.136 54.211 53.050 0.042 0.000 0.862 17 N CB -0.238 38.271 38.487 0.036 0.000 0.986 17 N HN 0.300 nan 8.380 nan 0.000 0.429 18 N N 0.263 118.986 118.700 0.038 0.000 2.453 18 N HA -0.072 4.670 4.740 0.003 0.000 0.183 18 N C 0.714 176.245 175.510 0.035 0.000 1.041 18 N CA 0.523 53.596 53.050 0.038 0.000 0.900 18 N CB 0.105 38.616 38.487 0.040 0.000 0.961 18 N HN 0.293 nan 8.380 nan 0.000 0.443 19 L N 1.102 122.344 121.223 0.031 0.000 2.611 19 L HA 0.234 4.576 4.340 0.003 0.000 0.229 19 L C 0.358 177.246 176.870 0.029 0.000 1.137 19 L CA -0.206 54.650 54.840 0.026 0.000 0.901 19 L CB 0.066 42.137 42.059 0.019 0.000 1.098 19 L HN 0.102 nan 8.230 nan 0.000 0.456 20 L N 0.631 121.872 121.223 0.029 0.000 2.525 20 L HA 0.063 4.404 4.340 0.003 0.000 0.278 20 L C 1.430 178.318 176.870 0.030 0.000 1.218 20 L CA 0.970 55.824 54.840 0.024 0.000 0.878 20 L CB 0.278 42.342 42.059 0.008 0.000 1.127 20 L HN 0.399 nan 8.230 nan 0.000 0.492 21 G N 1.879 110.703 108.800 0.041 0.000 2.195 21 G HA2 -0.203 3.759 3.960 0.003 0.000 0.246 21 G HA3 -0.203 3.759 3.960 0.003 0.000 0.246 21 G C 0.266 175.190 174.900 0.040 0.000 0.984 21 G CA -0.427 44.701 45.100 0.047 0.000 0.633 21 G HN 0.456 nan 8.290 nan 0.000 0.525 22 R N 0.837 121.358 120.500 0.035 0.000 2.720 22 R HA 0.596 4.938 4.340 0.003 0.000 0.272 22 R C 0.174 176.491 176.300 0.029 0.000 0.991 22 R CA -0.945 55.172 56.100 0.028 0.000 1.010 22 R CB 0.882 31.195 30.300 0.021 0.000 1.141 22 R HN 0.545 nan 8.270 nan 0.000 0.494 23 E N 1.368 121.582 120.200 0.023 0.000 2.354 23 E HA 0.322 4.673 4.350 0.003 0.000 0.269 23 E C -0.587 176.026 176.600 0.022 0.000 1.036 23 E CA -0.546 55.869 56.400 0.024 0.000 0.876 23 E CB 0.847 30.558 29.700 0.019 0.000 1.009 23 E HN 0.383 nan 8.360 nan 0.000 0.416 24 V N 0.793 120.724 119.914 0.029 0.000 3.181 24 V HA 0.489 4.611 4.120 0.003 0.000 0.308 24 V C -1.153 174.962 176.094 0.035 0.000 1.214 24 V CA -1.101 61.215 62.300 0.026 0.000 1.053 24 V CB 1.614 33.452 31.823 0.025 0.000 1.069 24 V HN 0.832 nan 8.190 nan 0.000 0.441 25 Q N 0.913 120.732 119.800 0.032 0.000 2.337 25 Q HA 0.773 5.115 4.340 0.003 0.000 0.266 25 Q C -1.998 174.018 176.000 0.027 0.000 1.023 25 Q CA -0.702 55.122 55.803 0.035 0.000 0.829 25 Q CB 2.362 31.116 28.738 0.027 0.000 1.306 25 Q HN 0.805 nan 8.270 nan 0.000 0.449 26 V N 4.208 124.146 119.914 0.040 0.000 2.407 26 V HA 0.345 4.467 4.120 0.003 0.000 0.291 26 V C -0.427 175.654 176.094 -0.021 0.000 1.018 26 V CA -0.791 61.517 62.300 0.013 0.000 0.842 26 V CB 1.655 33.517 31.823 0.065 0.000 0.996 26 V HN 0.658 nan 8.190 nan 0.000 0.426 27 V N 6.692 126.495 119.914 -0.186 0.000 2.406 27 V HA 0.420 4.542 4.120 0.003 0.000 0.272 27 V C 0.142 176.180 176.094 -0.094 0.000 1.043 27 V CA -0.306 61.864 62.300 -0.217 0.000 0.915 27 V CB 1.219 32.688 31.823 -0.589 0.000 0.988 27 V HN 0.619 nan 8.190 nan 0.000 0.466 28 L N 3.751 124.985 121.223 0.018 0.000 2.375 28 L HA 0.418 4.760 4.340 0.003 0.000 0.268 28 L C 1.497 178.422 176.870 0.091 0.000 1.058 28 L CA -0.404 54.486 54.840 0.084 0.000 0.803 28 L CB 1.632 43.765 42.059 0.124 0.000 1.212 28 L HN 0.745 nan 8.230 nan 0.000 0.451 29 S N -0.571 115.220 115.700 0.152 0.000 2.515 29 S HA -0.112 4.360 4.470 0.003 0.000 0.231 29 S C 1.076 175.757 174.600 0.134 0.000 0.987 29 S CA 0.639 58.926 58.200 0.145 0.000 0.936 29 S CB -0.514 62.787 63.200 0.168 0.000 0.766 29 S HN 0.848 nan 8.310 nan 0.000 0.528 30 N N 1.114 119.884 118.700 0.118 0.000 2.322 30 N HA 0.224 4.965 4.740 0.003 0.000 0.194 30 N C 1.236 176.776 175.510 0.050 0.000 1.126 30 N CA 0.624 53.714 53.050 0.067 0.000 0.845 30 N CB -0.377 38.115 38.487 0.009 0.000 0.976 30 N HN 0.552 nan 8.380 nan 0.000 0.475 31 G N -0.399 108.433 108.800 0.054 0.000 2.217 31 G HA2 -0.293 3.669 3.960 0.003 0.000 0.246 31 G HA3 -0.293 3.669 3.960 0.003 0.000 0.246 31 G C -0.191 174.722 174.900 0.021 0.000 0.990 31 G CA 0.211 45.332 45.100 0.035 0.000 0.627 31 G HN 0.506 nan 8.290 nan 0.000 0.522 32 E N -0.474 119.750 120.200 0.040 0.000 2.371 32 E HA 0.547 4.899 4.350 0.003 0.000 0.257 32 E C -0.267 176.325 176.600 -0.013 0.000 1.134 32 E CA -0.173 56.230 56.400 0.005 0.000 0.919 32 E CB 1.797 31.561 29.700 0.107 0.000 1.025 32 E HN 0.201 nan 8.360 nan 0.000 0.438 33 V N 2.037 121.863 119.914 -0.147 0.000 2.623 33 V HA 0.273 4.395 4.120 0.003 0.000 0.304 33 V C -1.452 174.468 176.094 -0.290 0.000 1.054 33 V CA -0.816 61.418 62.300 -0.109 0.000 0.882 33 V CB 0.903 32.673 31.823 -0.088 0.000 1.002 33 V HN 0.546 nan 8.190 nan 0.000 0.424 34 Y N 2.760 123.063 120.300 0.004 0.000 2.393 34 Y HA 0.645 5.193 4.550 -0.003 0.000 0.341 34 Y C 0.130 176.038 175.900 0.014 0.000 0.988 34 Y CA -0.590 57.524 58.100 0.023 0.000 1.078 34 Y CB 2.175 40.649 38.460 0.024 0.000 1.203 34 Y HN 0.499 nan 8.280 nan 0.000 0.453 35 K N 1.859 122.326 120.400 0.111 0.000 2.324 35 K HA 0.835 5.157 4.320 0.003 0.000 0.253 35 K C -0.680 175.974 176.600 0.090 0.000 0.932 35 K CA -0.520 55.810 56.287 0.072 0.000 0.799 35 K CB 1.727 34.241 32.500 0.024 0.000 1.154 35 K HN 0.915 nan 8.250 nan 0.000 0.425 36 G N 0.865 109.706 108.800 0.069 0.000 2.349 36 G HA2 0.206 4.168 3.960 0.003 0.000 0.294 36 G HA3 0.206 4.168 3.960 0.003 0.000 0.294 36 G C -1.685 173.241 174.900 0.045 0.000 1.380 36 G CA -0.794 44.341 45.100 0.057 0.000 0.811 36 G HN 0.386 nan 8.290 nan 0.000 0.519 37 V N 1.279 121.216 119.914 0.038 0.000 2.530 37 V HA 0.276 4.398 4.120 0.003 0.000 0.282 37 V C 0.984 177.117 176.094 0.064 0.000 1.048 37 V CA -0.515 61.813 62.300 0.046 0.000 0.997 37 V CB 1.416 33.266 31.823 0.046 0.000 0.987 37 V HN 0.606 nan 8.190 nan 0.000 0.477 38 L N 4.902 126.163 121.223 0.063 0.000 2.565 38 L HA 0.102 4.444 4.340 0.003 0.000 0.275 38 L C 1.173 178.099 176.870 0.092 0.000 1.137 38 L CA 0.085 54.965 54.840 0.067 0.000 0.915 38 L CB 0.108 42.196 42.059 0.049 0.000 1.232 38 L HN 0.864 nan 8.230 nan 0.000 0.473 39 H N 3.929 122.994 119.070 -0.008 0.000 2.486 39 H HA 0.378 4.935 4.556 0.002 0.000 0.287 39 H C 0.023 175.358 175.328 0.012 0.000 1.010 39 H CA 0.863 56.907 56.048 -0.008 0.000 1.324 39 H CB 0.606 30.342 29.762 -0.043 0.000 1.446 39 H HN 0.632 nan 8.280 nan 0.000 0.537 40 A N -0.038 122.766 122.820 -0.028 0.000 2.604 40 A HA 0.587 4.909 4.320 0.003 0.000 0.295 40 A C -1.589 176.015 177.584 0.033 0.000 1.067 40 A CA -0.085 51.926 52.037 -0.043 0.000 0.683 40 A CB 1.167 20.153 19.000 -0.024 0.000 1.281 40 A HN 0.473 nan 8.150 nan 0.000 0.407 41 V N -0.256 119.677 119.914 0.033 0.000 2.851 41 V HA 0.831 4.953 4.120 0.003 0.000 0.307 41 V C -1.136 174.983 176.094 0.042 0.000 1.129 41 V CA -0.552 61.783 62.300 0.057 0.000 0.932 41 V CB 1.588 33.453 31.823 0.070 0.000 1.024 41 V HN 1.187 nan 8.190 nan 0.000 0.426 42 D N 2.343 122.769 120.400 0.042 0.000 2.621 42 D HA 0.451 5.093 4.640 0.003 0.000 0.255 42 D C 0.600 176.892 176.300 -0.014 0.000 1.122 42 D CA -0.764 53.246 54.000 0.017 0.000 1.096 42 D CB 0.650 41.464 40.800 0.023 0.000 1.282 42 D HN 0.252 nan 8.370 nan 0.000 0.619 43 N N -0.701 117.977 118.700 -0.036 0.000 2.205 43 N HA -0.132 4.610 4.740 0.003 0.000 0.186 43 N C 1.101 176.529 175.510 -0.136 0.000 1.015 43 N CA 1.026 54.032 53.050 -0.072 0.000 0.862 43 N CB -0.191 38.257 38.487 -0.065 0.000 0.986 43 N HN 0.511 nan 8.380 nan 0.000 0.429 44 Q N -0.075 119.627 119.800 -0.164 0.000 2.403 44 Q HA 0.164 4.506 4.340 0.003 0.000 0.203 44 Q C -0.252 175.541 176.000 -0.345 0.000 0.932 44 Q CA -0.190 55.402 55.803 -0.352 0.000 0.945 44 Q CB 0.509 29.000 28.738 -0.413 0.000 1.045 44 Q HN 0.026 nan 8.270 nan 0.000 0.511 45 L N 0.511 121.662 121.223 -0.121 0.000 4.140 45 L HA -0.205 4.137 4.340 0.003 0.000 0.406 45 L C -0.703 176.247 176.870 0.133 0.000 1.175 45 L CA 0.598 55.442 54.840 0.005 0.000 0.939 45 L CB -2.366 39.681 42.059 -0.021 0.000 2.105 45 L HN 0.349 nan 8.230 nan 0.000 0.803 46 N N 0.564 119.353 118.700 0.149 0.000 2.453 46 N HA 0.435 5.177 4.740 0.003 0.000 0.253 46 N C 0.350 175.951 175.510 0.151 0.000 1.252 46 N CA -0.037 53.139 53.050 0.210 0.000 0.917 46 N CB 1.148 39.756 38.487 0.203 0.000 1.117 46 N HN 0.116 nan 8.380 nan 0.000 0.442 47 I N 1.332 121.988 120.570 0.143 0.000 2.608 47 I HA 0.335 4.507 4.170 0.003 0.000 0.295 47 I C -0.307 175.862 176.117 0.086 0.000 1.049 47 I CA -0.765 60.600 61.300 0.107 0.000 1.063 47 I CB 1.820 39.876 38.000 0.093 0.000 1.248 47 I HN 0.031 nan 8.210 nan 0.000 0.424 48 V N 6.456 126.409 119.914 0.065 0.000 2.444 48 V HA 0.498 4.620 4.120 0.003 0.000 0.294 48 V C -0.101 175.984 176.094 -0.015 0.000 1.022 48 V CA -0.555 61.736 62.300 -0.015 0.000 0.850 48 V CB 2.200 34.058 31.823 0.058 0.000 0.992 48 V HN 0.428 nan 8.190 nan 0.000 0.426 49 L N 4.153 125.309 121.223 -0.111 0.000 2.329 49 L HA 0.879 5.221 4.340 0.003 0.000 0.279 49 L C 0.271 177.063 176.870 -0.130 0.000 1.014 49 L CA -0.529 54.279 54.840 -0.053 0.000 0.814 49 L CB 1.899 43.946 42.059 -0.020 0.000 1.257 49 L HN 0.715 nan 8.230 nan 0.000 0.424 50 A N 2.002 124.774 122.820 -0.079 0.000 2.325 50 A HA 0.526 4.848 4.320 0.003 0.000 0.333 50 A C 0.049 177.601 177.584 -0.053 0.000 1.155 50 A CA -0.577 51.372 52.037 -0.147 0.000 0.814 50 A CB 0.582 19.453 19.000 -0.215 0.000 1.206 50 A HN 0.851 nan 8.150 nan 0.000 0.482 51 N N -0.868 117.804 118.700 -0.047 0.000 2.688 51 N HA -0.181 4.561 4.740 0.003 0.000 0.258 51 N C 0.028 175.557 175.510 0.031 0.000 1.016 51 N CA 1.152 54.198 53.050 -0.006 0.000 0.747 51 N CB -1.239 37.240 38.487 -0.013 0.000 0.895 51 N HN 1.133 nan 8.380 nan 0.000 0.543 52 A N -0.022 122.846 122.820 0.081 0.000 2.256 52 A HA 0.841 5.162 4.320 0.003 0.000 0.318 52 A C 0.571 178.280 177.584 0.209 0.000 1.103 52 A CA 0.182 52.310 52.037 0.153 0.000 0.860 52 A CB 1.290 20.409 19.000 0.197 0.000 1.182 52 A HN 0.649 nan 8.150 nan 0.000 0.501 53 S N -0.055 115.769 115.700 0.208 0.000 2.556 53 S HA 0.659 5.131 4.470 0.003 0.000 0.271 53 S C -0.830 173.759 174.600 -0.019 0.000 1.135 53 S CA -0.759 57.513 58.200 0.120 0.000 0.858 53 S CB 1.310 64.510 63.200 -0.000 0.000 1.114 53 S HN 1.092 nan 8.310 nan 0.000 0.468 54 N N 0.941 119.529 118.700 -0.186 0.000 2.671 54 N HA 0.512 5.254 4.740 0.003 0.000 0.303 54 N C 0.544 175.909 175.510 -0.242 0.000 1.277 54 N CA -1.019 51.723 53.050 -0.514 0.000 0.933 54 N CB 0.213 38.243 38.487 -0.761 0.000 1.190 54 N HN 0.402 nan 8.380 nan 0.000 0.600 55 K N -0.294 119.972 120.400 -0.224 0.000 2.103 55 K HA -0.031 4.291 4.320 0.003 0.000 0.207 55 K C 1.445 177.993 176.600 -0.086 0.000 1.048 55 K CA 1.522 57.736 56.287 -0.122 0.000 0.930 55 K CB -1.015 31.427 32.500 -0.097 0.000 0.716 55 K HN 0.726 nan 8.250 nan 0.000 0.444 56 A N 0.179 122.951 122.820 -0.081 0.000 2.264 56 A HA 0.163 4.485 4.320 0.003 0.000 0.207 56 A C 1.442 178.994 177.584 -0.053 0.000 1.196 56 A CA 1.282 53.289 52.037 -0.049 0.000 0.778 56 A CB -0.662 18.323 19.000 -0.026 0.000 0.779 56 A HN 0.430 nan 8.150 nan 0.000 0.483 57 G N -0.817 107.941 108.800 -0.069 0.000 2.179 57 G HA2 -0.272 3.690 3.960 0.003 0.000 0.260 57 G HA3 -0.272 3.690 3.960 0.003 0.000 0.260 57 G C -0.057 174.781 174.900 -0.103 0.000 0.977 57 G CA 0.337 45.393 45.100 -0.073 0.000 0.641 57 G HN 0.695 nan 8.290 nan 0.000 0.533 58 E N 0.520 120.653 120.200 -0.111 0.000 2.392 58 E HA 0.456 4.808 4.350 0.003 0.000 0.264 58 E C 0.205 176.571 176.600 -0.391 0.000 1.024 58 E CA 0.149 56.399 56.400 -0.249 0.000 0.903 58 E CB 1.021 30.606 29.700 -0.191 0.000 0.963 58 E HN 0.337 nan 8.360 nan 0.000 0.432 59 K N 2.340 122.398 120.400 -0.569 0.000 2.259 59 K HA 0.517 4.839 4.320 0.003 0.000 0.249 59 K C -1.461 174.673 176.600 -0.776 0.000 0.942 59 K CA -0.555 55.461 56.287 -0.451 0.000 0.816 59 K CB 0.883 33.255 32.500 -0.214 0.000 1.155 59 K HN 0.326 nan 8.250 nan 0.000 0.428 60 F N 1.553 121.522 119.950 0.032 0.000 2.578 60 F HA 0.208 4.739 4.527 0.006 0.000 0.311 60 F C 0.920 176.697 175.800 -0.038 0.000 1.094 60 F CA -0.963 57.038 58.000 0.002 0.000 0.923 60 F CB 1.687 40.687 39.000 0.001 0.000 1.230 60 F HN 0.594 nan 8.300 nan 0.000 0.450 61 N N 0.890 119.665 118.700 0.125 0.000 2.120 61 N HA -0.063 4.679 4.740 0.003 0.000 0.188 61 N C -0.095 175.375 175.510 -0.067 0.000 1.024 61 N CA 1.467 54.527 53.050 0.017 0.000 0.852 61 N CB 0.285 38.779 38.487 0.011 0.000 1.003 61 N HN 0.326 nan 8.380 nan 0.000 0.424 62 R N -0.117 120.332 120.500 -0.086 0.000 2.574 62 R HA 0.406 4.748 4.340 0.003 0.000 0.288 62 R C -1.618 174.434 176.300 -0.414 0.000 1.004 62 R CA -0.683 55.197 56.100 -0.367 0.000 0.895 62 R CB 1.828 31.791 30.300 -0.562 0.000 1.191 62 R HN -0.156 nan 8.270 nan 0.000 0.444 63 V N 4.718 124.329 119.914 -0.504 0.000 2.376 63 V HA 0.452 4.574 4.120 0.003 0.000 0.287 63 V C -0.778 175.036 176.094 -0.466 0.000 1.015 63 V CA -0.706 61.326 62.300 -0.447 0.000 0.834 63 V CB 1.258 32.818 31.823 -0.437 0.000 1.001 63 V HN 0.500 nan 8.190 nan 0.000 0.428 64 F N 5.701 125.558 119.950 -0.155 0.000 2.371 64 F HA 0.578 5.105 4.527 -0.001 0.000 0.363 64 F C 0.481 176.216 175.800 -0.109 0.000 1.122 64 F CA -0.223 57.724 58.000 -0.088 0.000 1.129 64 F CB 0.555 39.518 39.000 -0.062 0.000 1.173 64 F HN 0.260 nan 8.300 nan 0.000 0.489 68 R N 0.170 120.240 120.500 -0.718 0.000 2.241 68 R HA 0.004 4.346 4.340 0.003 0.000 0.224 68 R C 0.271 176.290 176.300 -0.468 0.000 1.101 68 R CA 2.035 57.791 56.100 -0.573 0.000 0.995 68 R CB -0.276 29.587 30.300 -0.728 0.000 0.870 68 R HN 0.524 nan 8.270 nan 0.000 0.463 69 Y N -0.530 119.717 120.300 -0.087 0.000 2.507 69 Y HA 0.271 4.822 4.550 0.002 0.000 0.254 69 Y C 0.328 176.235 175.900 0.013 0.000 1.171 69 Y CA -0.400 57.684 58.100 -0.028 0.000 1.238 69 Y CB 0.598 39.035 38.460 -0.038 0.000 1.148 69 Y HN -0.124 nan 8.280 nan 0.000 0.525 70 I N 0.325 120.978 120.570 0.138 0.000 2.352 70 I HA 0.055 4.227 4.170 0.003 0.000 0.290 70 I C 0.687 176.871 176.117 0.112 0.000 1.036 70 I CA -0.143 61.232 61.300 0.126 0.000 1.336 70 I CB 1.324 39.418 38.000 0.156 0.000 1.407 70 I HN -0.021 nan 8.210 nan 0.000 0.497 71 V N 5.586 125.543 119.914 0.072 0.000 2.374 71 V HA -0.013 4.109 4.120 0.003 0.000 0.241 71 V C 0.492 176.698 176.094 0.185 0.000 1.034 71 V CA 1.029 63.395 62.300 0.110 0.000 1.037 71 V CB -0.487 31.396 31.823 0.100 0.000 0.682 71 V HN 0.836 nan 8.190 nan 0.000 0.463 72 H N -1.997 117.126 119.070 0.088 0.000 3.042 72 H HA 0.586 5.143 4.556 0.001 0.000 0.346 72 H C -1.621 173.726 175.328 0.032 0.000 1.294 72 H CA -1.107 54.977 56.048 0.059 0.000 1.141 72 H CB 1.807 31.583 29.762 0.024 0.000 1.872 72 H HN 0.160 nan 8.280 nan 0.000 0.541 73 I N 1.885 122.509 120.570 0.089 0.000 2.474 73 I HA 0.247 4.419 4.170 0.003 0.000 0.294 73 I C -0.876 175.267 176.117 0.043 0.000 1.005 73 I CA -0.601 60.712 61.300 0.021 0.000 1.113 73 I CB 1.888 39.875 38.000 -0.021 0.000 1.289 73 I HN 0.472 nan 8.210 nan 0.000 0.436 74 D N 3.907 124.341 120.400 0.056 0.000 2.619 74 D HA 0.412 5.054 4.640 0.003 0.000 0.241 74 D C -1.040 175.266 176.300 0.009 0.000 1.087 74 D CA -0.398 53.629 54.000 0.045 0.000 0.851 74 D CB 2.420 43.281 40.800 0.101 0.000 1.474 74 D HN 0.319 nan 8.370 nan 0.000 0.478 75 S N -0.518 115.175 115.700 -0.012 0.000 2.538 75 S HA 0.469 4.941 4.470 0.003 0.000 0.288 75 S C 0.310 174.900 174.600 -0.017 0.000 1.108 75 S CA -0.575 57.617 58.200 -0.014 0.000 0.971 75 S CB 1.137 64.322 63.200 -0.025 0.000 1.041 75 S HN 0.431 nan 8.310 nan 0.000 0.483 76 T N 0.580 115.126 114.554 -0.012 0.000 3.134 76 T HA 0.397 4.749 4.350 0.003 0.000 0.260 76 T C 0.085 174.774 174.700 -0.020 0.000 1.027 76 T CA -0.311 61.780 62.100 -0.016 0.000 0.913 76 T CB -0.189 68.673 68.868 -0.010 0.000 1.046 76 T HN 0.613 nan 8.240 nan 0.000 0.553 77 E N 0.654 120.841 120.200 -0.021 0.000 2.222 77 E HA 0.484 4.836 4.350 0.003 0.000 0.267 77 E C 0.618 177.197 176.600 -0.036 0.000 0.963 77 E CA -1.019 55.367 56.400 -0.023 0.000 0.837 77 E CB 2.075 31.767 29.700 -0.014 0.000 1.183 77 E HN 0.012 nan 8.360 nan 0.000 0.403 78 R N 0.617 121.092 120.500 -0.042 0.000 2.056 78 R HA 0.072 4.414 4.340 0.003 0.000 0.220 78 R C -0.327 175.939 176.300 -0.058 0.000 1.187 78 R CA 0.603 56.664 56.100 -0.065 0.000 0.932 78 R CB 0.197 30.450 30.300 -0.077 0.000 0.821 78 R HN 0.449 nan 8.270 nan 0.000 0.449 79 R N 0.405 120.882 120.500 -0.039 0.000 1.955 79 R HA -0.121 4.221 4.340 0.003 0.000 0.380 79 R C -1.002 175.295 176.300 -0.006 0.000 1.164 79 R CA 0.358 56.450 56.100 -0.012 0.000 0.888 79 R CB -1.908 28.390 30.300 -0.003 0.000 2.758 79 R HN 0.374 nan 8.270 nan 0.000 0.488 80 I N 2.405 122.991 120.570 0.026 0.000 2.556 80 I HA 0.073 4.245 4.170 0.003 0.000 0.284 80 I C 1.150 177.373 176.117 0.176 0.000 1.114 80 I CA 0.245 61.603 61.300 0.096 0.000 1.418 80 I CB 0.556 38.648 38.000 0.153 0.000 1.394 80 I HN 0.356 nan 8.210 nan 0.000 0.552 84 E N 0.589 120.765 120.200 -0.039 0.000 2.072 84 E HA -0.126 4.226 4.350 0.003 0.000 0.191 84 E C 1.289 177.839 176.600 -0.083 0.000 0.985 84 E CA 1.459 57.887 56.400 0.047 0.000 0.801 84 E CB -0.039 29.806 29.700 0.241 0.000 0.750 84 E HN 0.204 nan 8.360 nan 0.000 0.452 85 F N 1.078 120.767 119.950 -0.435 0.000 2.095 85 F HA -0.168 4.361 4.527 0.003 0.000 0.298 85 F C 2.029 177.670 175.800 -0.264 0.000 1.104 85 F CA 1.651 59.201 58.000 -0.751 0.000 1.232 85 F CB -0.713 37.784 39.000 -0.838 0.000 0.987 85 F HN 0.110 nan 8.300 nan 0.000 0.475 86 A N 0.529 123.253 122.820 -0.160 0.000 1.892 86 A HA -0.259 4.063 4.320 0.003 0.000 0.218 86 A C 2.296 179.780 177.584 -0.168 0.000 1.188 86 A CA 2.121 54.084 52.037 -0.124 0.000 0.631 86 A CB -0.797 18.236 19.000 0.055 0.000 0.822 86 A HN 0.477 nan 8.150 nan 0.000 0.447 87 K N -0.730 119.589 120.400 -0.134 0.000 2.063 87 K HA -0.224 4.098 4.320 0.003 0.000 0.208 87 K C 2.347 178.873 176.600 -0.122 0.000 1.048 87 K CA 1.835 58.066 56.287 -0.094 0.000 0.928 87 K CB -0.247 32.220 32.500 -0.055 0.000 0.713 87 K HN 0.644 nan 8.250 nan 0.000 0.442 88 Q N -0.036 119.648 119.800 -0.194 0.000 2.079 88 Q HA -0.087 4.255 4.340 0.003 0.000 0.200 88 Q C 2.181 178.041 176.000 -0.232 0.000 0.974 88 Q CA 1.270 56.959 55.803 -0.190 0.000 0.840 88 Q CB -0.107 28.513 28.738 -0.195 0.000 0.898 88 Q HN 0.348 nan 8.270 nan 0.000 0.430 89 A N 0.978 123.557 122.820 -0.401 0.000 1.972 89 A HA -0.227 4.095 4.320 0.003 0.000 0.219 89 A C 1.879 179.477 177.584 0.022 0.000 1.169 89 A CA 1.653 53.559 52.037 -0.219 0.000 0.635 89 A CB -0.406 18.345 19.000 -0.416 0.000 0.810 89 A HN 0.305 nan 8.150 nan 0.000 0.446 90 E N 0.226 120.401 120.200 -0.041 0.000 2.204 90 E HA -0.162 4.189 4.350 0.003 0.000 0.195 90 E C 1.756 178.355 176.600 -0.001 0.000 0.990 90 E CA 1.625 58.030 56.400 0.010 0.000 0.821 90 E CB -0.215 29.479 29.700 -0.010 0.000 0.750 90 E HN 0.589 nan 8.360 nan 0.000 0.477 91 K N -0.515 119.860 120.400 -0.041 0.000 2.167 91 K HA 0.018 4.340 4.320 0.003 0.000 0.203 91 K C 1.527 178.066 176.600 -0.102 0.000 1.052 91 K CA 0.888 57.140 56.287 -0.058 0.000 0.956 91 K CB 0.122 32.586 32.500 -0.060 0.000 0.735 91 K HN 0.174 nan 8.250 nan 0.000 0.451 92 I N -0.452 120.023 120.570 -0.159 0.000 2.585 92 I HA -0.033 4.139 4.170 0.003 0.000 0.254 92 I C 0.283 176.053 176.117 -0.579 0.000 1.129 92 I CA 1.001 62.053 61.300 -0.412 0.000 1.455 92 I CB -0.240 37.415 38.000 -0.574 0.000 1.111 92 I HN -0.063 nan 8.210 nan 0.000 0.433 93 F N 3.427 123.352 119.950 -0.042 0.000 2.523 93 F HA 0.377 4.906 4.527 0.003 0.000 0.322 93 F C -2.162 173.621 175.800 -0.028 0.000 1.361 93 F CA -2.402 55.582 58.000 -0.027 0.000 1.151 93 F CB -0.074 38.913 39.000 -0.022 0.000 1.391 93 F HN -0.121 nan 8.300 nan 0.000 0.566 94 P HA 0.182 nan 4.420 nan 0.000 0.264 94 P C 0.632 177.969 177.300 0.062 0.000 1.183 94 P CA 0.871 64.004 63.100 0.054 0.000 0.763 94 P CB 1.023 32.733 31.700 0.016 0.000 0.807 98 K N 2.748 123.161 120.400 0.022 0.000 2.471 98 K HA 0.593 4.914 4.320 0.003 0.000 0.252 98 K C -1.769 174.874 176.600 0.071 0.000 0.938 98 K CA -0.775 55.533 56.287 0.035 0.000 0.796 98 K CB 2.113 34.610 32.500 -0.005 0.000 1.161 98 K HN 0.705 nan 8.250 nan 0.000 0.425 99 Y N 5.159 125.462 120.300 0.005 0.000 2.304 99 Y HA 0.344 4.896 4.550 0.004 0.000 0.328 99 Y C -0.644 175.263 175.900 0.012 0.000 1.123 99 Y CA -0.834 57.277 58.100 0.017 0.000 1.218 99 Y CB 0.721 39.195 38.460 0.023 0.000 1.207 99 Y HN 0.355 nan 8.280 nan 0.000 0.495 100 I N 7.535 127.569 120.570 -0.893 0.000 2.405 100 I HA 0.111 4.283 4.170 0.003 0.000 0.280 100 I C 0.933 176.527 176.117 -0.870 0.000 1.027 100 I CA -0.460 60.465 61.300 -0.625 0.000 1.161 100 I CB 1.009 38.817 38.000 -0.320 0.000 1.300 100 I HN 0.869 nan 8.210 nan 0.000 0.463 101 E N 4.187 123.983 120.200 -0.674 0.000 2.153 101 E HA -0.221 4.131 4.350 0.003 0.000 0.194 101 E C 0.747 177.260 176.600 -0.146 0.000 0.988 101 E CA 1.285 57.501 56.400 -0.308 0.000 0.811 101 E CB 0.167 29.876 29.700 0.015 0.000 0.746 101 E HN 0.541 nan 8.360 nan 0.000 0.466 102 E N 0.556 120.671 120.200 -0.142 0.000 2.160 102 E HA -0.143 4.208 4.350 0.003 0.000 0.195 102 E C 1.687 178.245 176.600 -0.069 0.000 0.991 102 E CA 2.053 58.405 56.400 -0.080 0.000 0.810 102 E CB -0.010 29.646 29.700 -0.072 0.000 0.742 102 E HN 0.613 nan 8.360 nan 0.000 0.466 103 T N -3.855 110.637 114.554 -0.103 0.000 3.058 103 T HA 0.118 4.470 4.350 0.003 0.000 0.278 103 T C 0.400 175.070 174.700 -0.050 0.000 0.974 103 T CA -0.020 62.040 62.100 -0.067 0.000 0.893 103 T CB -0.231 68.595 68.868 -0.071 0.000 1.138 103 T HN 0.225 nan 8.240 nan 0.000 0.529 104 N N 0.446 119.101 118.700 -0.076 0.000 2.738 104 N HA -0.155 4.587 4.740 0.003 0.000 0.249 104 N C -0.819 174.736 175.510 0.074 0.000 1.047 104 N CA 0.064 53.147 53.050 0.056 0.000 0.707 104 N CB -0.926 37.642 38.487 0.135 0.000 0.937 104 N HN 0.373 nan 8.380 nan 0.000 0.545 105 V N 0.519 120.402 119.914 -0.052 0.000 3.126 105 V HA 0.649 4.771 4.120 0.003 0.000 0.314 105 V C 0.035 176.149 176.094 0.034 0.000 1.138 105 V CA -0.715 61.581 62.300 -0.006 0.000 1.034 105 V CB 2.325 34.110 31.823 -0.063 0.000 1.075 105 V HN -0.017 nan 8.190 nan 0.000 0.442 106 V N 2.997 122.961 119.914 0.083 0.000 2.444 106 V HA 0.478 4.600 4.120 0.003 0.000 0.294 106 V C -0.522 175.598 176.094 0.044 0.000 1.022 106 V CA -0.434 61.953 62.300 0.144 0.000 0.850 106 V CB 1.550 33.578 31.823 0.343 0.000 0.992 106 V HN 0.548 nan 8.190 nan 0.000 0.426 107 L N 5.904 127.128 121.223 0.001 0.000 2.307 107 L HA 0.619 4.961 4.340 0.003 0.000 0.282 107 L C -0.590 176.240 176.870 -0.067 0.000 1.051 107 L CA -0.419 54.395 54.840 -0.044 0.000 0.804 107 L CB 1.605 43.632 42.059 -0.052 0.000 1.197 107 L HN 0.484 nan 8.230 nan 0.000 0.431 108 I N 2.768 123.260 120.570 -0.131 0.000 2.420 108 I HA 0.481 4.653 4.170 0.003 0.000 0.282 108 I C 0.760 176.760 176.117 -0.196 0.000 1.019 108 I CA -0.237 60.918 61.300 -0.241 0.000 1.130 108 I CB 1.371 39.068 38.000 -0.505 0.000 1.262 108 I HN 0.868 nan 8.210 nan 0.000 0.454 109 G N 5.173 113.898 108.800 -0.125 0.000 2.601 109 G HA2 -0.335 3.627 3.960 0.003 0.000 0.252 109 G HA3 -0.335 3.627 3.960 0.003 0.000 0.252 109 G C 0.166 175.027 174.900 -0.067 0.000 1.294 109 G CA 0.608 45.661 45.100 -0.078 0.000 0.912 109 G HN 0.737 nan 8.290 nan 0.000 0.574 110 D N -0.776 119.593 120.400 -0.051 0.000 2.389 110 D HA 0.188 4.830 4.640 0.003 0.000 0.206 110 D C 1.890 178.163 176.300 -0.046 0.000 1.055 110 D CA 1.053 55.027 54.000 -0.043 0.000 0.856 110 D CB 0.046 40.828 40.800 -0.029 0.000 0.957 110 D HN 0.252 nan 8.370 nan 0.000 0.509 111 K N -0.181 120.187 120.400 -0.053 0.000 2.402 111 K HA 0.259 4.581 4.320 0.003 0.000 0.204 111 K C -0.555 176.007 176.600 -0.063 0.000 1.056 111 K CA -0.056 56.201 56.287 -0.050 0.000 1.069 111 K CB 2.287 34.765 32.500 -0.037 0.000 0.888 111 K HN -0.008 nan 8.250 nan 0.000 0.546 112 V N 1.638 121.500 119.914 -0.087 0.000 2.540 112 V HA 0.432 4.554 4.120 0.003 0.000 0.302 112 V C -0.539 175.493 176.094 -0.103 0.000 1.035 112 V CA -0.944 61.294 62.300 -0.102 0.000 0.873 112 V CB 2.546 34.284 31.823 -0.142 0.000 0.992 112 V HN 0.071 nan 8.190 nan 0.000 0.428 113 R N 3.144 123.584 120.500 -0.100 0.000 2.532 113 R HA 0.786 5.128 4.340 0.003 0.000 0.297 113 R C -1.945 174.272 176.300 -0.138 0.000 0.984 113 R CA -0.397 55.643 56.100 -0.099 0.000 0.884 113 R CB 2.159 32.406 30.300 -0.088 0.000 1.182 113 R HN 0.546 nan 8.270 nan 0.000 0.442 114 V N 3.410 123.240 119.914 -0.140 0.000 2.448 114 V HA 0.459 4.581 4.120 0.003 0.000 0.295 114 V C 0.035 175.977 176.094 -0.254 0.000 1.025 114 V CA -0.637 61.495 62.300 -0.281 0.000 0.859 114 V CB 1.410 33.035 31.823 -0.330 0.000 0.988 114 V HN 0.957 nan 8.190 nan 0.000 0.431 115 S N 2.161 117.671 115.700 -0.318 0.000 2.806 115 S HA 0.448 4.920 4.470 0.003 0.000 0.315 115 S C 0.777 175.281 174.600 -0.159 0.000 1.127 115 S CA -0.457 57.641 58.200 -0.169 0.000 0.918 115 S CB 1.731 64.866 63.200 -0.108 0.000 1.240 115 S HN 0.712 nan 8.310 nan 0.000 0.552 116 E N -0.477 119.730 120.200 0.012 0.000 2.331 116 E HA -0.042 4.310 4.350 0.003 0.000 0.199 116 E C 1.059 177.764 176.600 0.176 0.000 1.008 116 E CA 0.851 57.337 56.400 0.144 0.000 0.843 116 E CB -0.209 29.563 29.700 0.121 0.000 0.761 116 E HN 0.671 nan 8.360 nan 0.000 0.507 117 I N -0.573 120.009 120.570 0.019 0.000 3.883 117 I HA 0.181 4.353 4.170 0.003 0.000 0.326 117 I C 0.816 176.877 176.117 -0.094 0.000 1.283 117 I CA 0.318 61.630 61.300 0.019 0.000 1.161 117 I CB 0.801 38.794 38.000 -0.011 0.000 1.012 117 I HN 0.173 nan 8.210 nan 0.000 0.421 118 G N 0.180 108.671 108.800 -0.515 0.000 2.331 118 G HA2 -0.054 3.908 3.960 0.003 0.000 0.402 118 G HA3 -0.054 3.908 3.960 0.003 0.000 0.402 118 G C -1.054 173.394 174.900 -0.753 0.000 1.275 118 G CA -0.944 43.607 45.100 -0.917 0.000 1.003 118 G HN -0.218 nan 8.290 nan 0.000 0.500 119 V N 0.800 120.391 119.914 -0.537 0.000 2.546 119 V HA 0.588 4.710 4.120 0.003 0.000 0.284 119 V C 0.524 176.509 176.094 -0.181 0.000 1.050 119 V CA -0.048 62.060 62.300 -0.320 0.000 0.981 119 V CB 1.527 33.240 31.823 -0.183 0.000 0.990 119 V HN 0.775 nan 8.190 nan 0.000 0.474 120 E N 2.740 122.850 120.200 -0.150 0.000 2.176 120 E HA 0.653 5.005 4.350 0.003 0.000 0.267 120 E C -0.100 176.454 176.600 -0.077 0.000 0.893 120 E CA 0.032 56.372 56.400 -0.099 0.000 0.761 120 E CB 1.685 31.328 29.700 -0.095 0.000 1.133 120 E HN 0.986 nan 8.360 nan 0.000 0.409 121 G N 1.234 110.001 108.800 -0.054 0.000 2.368 121 G HA2 0.283 4.245 3.960 0.003 0.000 0.302 121 G HA3 0.283 4.245 3.960 0.003 0.000 0.302 121 G C -1.250 173.636 174.900 -0.023 0.000 1.329 121 G CA -0.325 44.750 45.100 -0.041 0.000 0.935 121 G HN 0.924 nan 8.290 nan 0.000 0.590 122 V N -2.790 117.115 119.914 -0.015 0.000 3.147 122 V HA 1.099 5.221 4.120 0.003 0.000 0.306 122 V C 0.660 176.758 176.094 0.006 0.000 1.209 122 V CA 0.341 62.640 62.300 -0.002 0.000 1.023 122 V CB 1.170 32.991 31.823 -0.002 0.000 1.059 122 V HN 3.092 nan 8.190 nan 0.000 0.435 123 G N 2.462 111.272 108.800 0.017 0.000 2.592 123 G HA2 0.040 4.002 3.960 0.003 0.000 0.684 123 G HA3 0.040 4.002 3.960 0.003 0.000 0.684 123 G C -1.920 173.005 174.900 0.042 0.000 1.291 123 G CA -0.038 45.077 45.100 0.025 0.000 0.891 123 G HN 0.896 nan 8.290 nan 0.000 0.544 124 P HA -0.048 nan 4.420 nan 0.000 0.218 124 P C 2.012 179.383 177.300 0.119 0.000 1.148 124 P CA 1.862 65.006 63.100 0.074 0.000 0.822 124 P CB 0.004 31.743 31.700 0.064 0.000 0.784 125 V N 1.117 121.100 119.914 0.116 0.000 2.307 125 V HA -0.198 3.923 4.120 0.003 0.000 0.245 125 V C 2.897 179.060 176.094 0.115 0.000 1.045 125 V CA 2.231 64.629 62.300 0.162 0.000 1.024 125 V CB -1.714 30.137 31.823 0.046 0.000 0.651 125 V HN 0.105 nan 8.190 nan 0.000 0.449 126 A N -0.447 122.403 122.820 0.049 0.000 1.933 126 A HA -0.188 4.133 4.320 0.003 0.000 0.218 126 A C 2.177 179.810 177.584 0.081 0.000 1.175 126 A CA 1.605 53.663 52.037 0.034 0.000 0.628 126 A CB -0.364 18.638 19.000 0.004 0.000 0.814 126 A HN 0.532 nan 8.150 nan 0.000 0.444 127 E N -0.418 119.837 120.200 0.093 0.000 2.072 127 E HA -0.158 4.194 4.350 0.003 0.000 0.190 127 E C 2.130 178.818 176.600 0.146 0.000 0.982 127 E CA 1.265 57.725 56.400 0.101 0.000 0.803 127 E CB -0.349 29.398 29.700 0.078 0.000 0.755 127 E HN 0.563 nan 8.360 nan 0.000 0.453 128 R N 1.374 121.989 120.500 0.192 0.000 2.096 128 R HA -0.027 4.315 4.340 0.003 0.000 0.235 128 R C 2.024 178.531 176.300 0.345 0.000 1.127 128 R CA 1.558 57.798 56.100 0.233 0.000 0.968 128 R CB -0.612 29.833 30.300 0.242 0.000 0.861 128 R HN 0.124 nan 8.270 nan 0.000 0.440 129 A N 0.515 123.575 122.820 0.400 0.000 1.930 129 A HA -0.108 4.214 4.320 0.003 0.000 0.217 129 A C 1.918 179.706 177.584 0.340 0.000 1.175 129 A CA 1.511 53.789 52.037 0.401 0.000 0.627 129 A CB -0.329 18.782 19.000 0.185 0.000 0.815 129 A HN 0.384 nan 8.150 nan 0.000 0.443 130 K N -0.547 119.989 120.400 0.226 0.000 2.057 130 K HA -0.097 4.225 4.320 0.003 0.000 0.206 130 K C 2.307 179.063 176.600 0.260 0.000 1.050 130 K CA 1.325 57.740 56.287 0.215 0.000 0.935 130 K CB -0.177 32.404 32.500 0.135 0.000 0.715 130 K HN 0.363 nan 8.250 nan 0.000 0.439 131 R N 0.657 121.285 120.500 0.215 0.000 2.083 131 R HA -0.156 4.186 4.340 0.003 0.000 0.237 131 R C 2.375 178.812 176.300 0.229 0.000 1.137 131 R CA 1.335 57.543 56.100 0.181 0.000 0.951 131 R CB -0.462 29.919 30.300 0.135 0.000 0.851 131 R HN 0.101 nan 8.270 nan 0.000 0.434 132 L N 0.099 121.500 121.223 0.298 0.000 2.046 132 L HA -0.159 4.183 4.340 0.003 0.000 0.208 132 L C 1.995 179.180 176.870 0.525 0.000 1.077 132 L CA 1.594 56.647 54.840 0.356 0.000 0.747 132 L CB -0.559 41.721 42.059 0.368 0.000 0.896 132 L HN 0.056 nan 8.230 nan 0.000 0.432 133 F N 0.441 120.639 119.950 0.413 0.000 2.126 133 F HA -0.201 4.328 4.527 0.003 0.000 0.299 133 F C 2.408 178.370 175.800 0.270 0.000 1.096 133 F CA 1.807 59.986 58.000 0.298 0.000 1.255 133 F CB -0.236 38.767 39.000 0.005 0.000 0.997 133 F HN 0.166 nan 8.300 nan 0.000 0.479 134 E N 0.275 120.576 120.200 0.167 0.000 2.077 134 E HA -0.176 4.176 4.350 0.003 0.000 0.193 134 E C 2.191 178.800 176.600 0.015 0.000 0.989 134 E CA 1.152 57.571 56.400 0.032 0.000 0.800 134 E CB -0.460 29.299 29.700 0.098 0.000 0.746 134 E HN 0.482 nan 8.360 nan 0.000 0.452 135 E N 0.180 120.439 120.200 0.099 0.000 2.077 135 E HA -0.141 4.211 4.350 0.003 0.000 0.193 135 E C 1.932 178.582 176.600 0.084 0.000 0.989 135 E CA 0.400 56.850 56.400 0.083 0.000 0.800 135 E CB -0.422 29.347 29.700 0.115 0.000 0.746 135 E HN 0.227 nan 8.360 nan 0.000 0.452 136 F N 1.586 121.538 119.950 0.003 0.000 2.075 136 F HA -0.142 4.386 4.527 0.003 0.000 0.297 136 F C 2.072 177.796 175.800 -0.127 0.000 1.113 136 F CA 1.153 59.153 58.000 -0.000 0.000 1.218 136 F CB -0.436 38.665 39.000 0.169 0.000 0.984 136 F HN -0.088 nan 8.300 nan 0.000 0.472 137 L N 0.185 121.160 121.223 -0.413 0.000 2.551 137 L HA -0.150 4.192 4.340 0.003 0.000 0.230 137 L C 1.064 177.731 176.870 -0.339 0.000 1.163 137 L CA 0.834 55.368 54.840 -0.509 0.000 0.826 137 L CB -1.178 40.625 42.059 -0.426 0.000 0.943 137 L HN 0.245 nan 8.230 nan 0.000 0.452 138 K N 0.000 120.255 120.400 -0.242 0.000 2.780 138 K HA 0.000 4.322 4.320 0.003 0.000 0.191 138 K CA 0.000 56.197 56.287 -0.150 0.000 0.838 138 K CB 0.000 32.398 32.500 -0.171 0.000 1.064 138 K HN 0.000 nan 8.250 nan 0.000 0.543