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 1ajg_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.065 176.094 -0.049 0.000 1.182 1 V CA 0.000 62.307 62.300 0.012 0.000 1.235 1 V CB 0.000 31.842 31.823 0.032 0.000 1.184 2 L N 3.677 124.823 121.223 -0.128 0.000 2.436 2 L HA 0.618 4.960 4.340 0.003 0.000 0.265 2 L C 1.053 177.824 176.870 -0.166 0.000 1.168 2 L CA 0.795 55.412 54.840 -0.372 0.000 0.815 2 L CB 1.546 42.907 42.059 -1.163 0.000 1.109 2 L HN 0.934 nan 8.230 nan 0.000 0.462 3 S N 0.523 116.137 115.700 -0.143 0.000 2.655 3 S HA 0.245 4.717 4.470 0.003 0.000 0.265 3 S C 0.836 175.487 174.600 0.084 0.000 1.240 3 S CA -0.669 57.531 58.200 -0.001 0.000 0.986 3 S CB 0.790 63.980 63.200 -0.016 0.000 0.985 3 S HN 0.580 nan 8.310 nan 0.000 0.562 4 E N 1.063 121.356 120.200 0.155 0.000 2.110 4 E HA -0.070 4.282 4.350 0.003 0.000 0.193 4 E C 2.155 178.849 176.600 0.156 0.000 0.988 4 E CA 1.377 57.907 56.400 0.217 0.000 0.804 4 E CB -1.043 28.742 29.700 0.141 0.000 0.745 4 E HN 0.886 nan 8.360 nan 0.000 0.458 5 G N 1.343 110.186 108.800 0.072 0.000 2.418 5 G HA2 -0.281 3.681 3.960 0.003 0.000 0.217 5 G HA3 -0.281 3.681 3.960 0.003 0.000 0.217 5 G C 1.460 176.372 174.900 0.021 0.000 1.158 5 G CA 0.748 45.871 45.100 0.039 0.000 0.771 5 G HN 0.285 nan 8.290 nan 0.000 0.545 6 E N -0.457 119.717 120.200 -0.042 0.000 2.072 6 E HA -0.123 4.229 4.350 0.003 0.000 0.191 6 E C 2.198 178.742 176.600 -0.092 0.000 0.985 6 E CA 0.750 57.070 56.400 -0.133 0.000 0.801 6 E CB -0.212 29.324 29.700 -0.272 0.000 0.750 6 E HN 0.715 nan 8.360 nan 0.000 0.452 7 W N 1.427 122.746 121.300 0.031 0.000 2.363 7 W HA -0.175 4.491 4.660 0.010 0.000 0.296 7 W C 2.580 179.130 176.519 0.052 0.000 1.212 7 W CA 0.800 58.168 57.345 0.038 0.000 1.260 7 W CB 0.032 29.510 29.460 0.030 0.000 1.131 7 W HN 0.162 nan 8.180 nan 0.000 0.530 8 Q N 0.546 120.512 119.800 0.276 0.000 2.124 8 Q HA -0.201 4.141 4.340 0.003 0.000 0.202 8 Q C 2.046 178.160 176.000 0.190 0.000 0.977 8 Q CA 1.501 57.423 55.803 0.198 0.000 0.850 8 Q CB -0.356 28.455 28.738 0.123 0.000 0.901 8 Q HN 0.357 nan 8.270 nan 0.000 0.429 9 L N -0.518 120.789 121.223 0.141 0.000 2.093 9 L HA -0.162 4.179 4.340 0.003 0.000 0.208 9 L C 2.343 179.347 176.870 0.224 0.000 1.085 9 L CA 0.608 55.532 54.840 0.140 0.000 0.755 9 L CB -0.335 41.755 42.059 0.052 0.000 0.904 9 L HN 0.132 nan 8.230 nan 0.000 0.435 10 V N 0.206 120.249 119.914 0.216 0.000 2.261 10 V HA -0.290 3.832 4.120 0.003 0.000 0.246 10 V C 2.287 178.573 176.094 0.320 0.000 1.047 10 V CA 1.782 64.245 62.300 0.272 0.000 1.015 10 V CB -0.350 31.633 31.823 0.267 0.000 0.642 10 V HN 0.355 nan 8.190 nan 0.000 0.446 11 L N -0.955 120.450 121.223 0.304 0.000 2.313 11 L HA -0.102 4.240 4.340 0.003 0.000 0.214 11 L C 2.465 179.475 176.870 0.235 0.000 1.119 11 L CA 1.204 56.205 54.840 0.268 0.000 0.809 11 L CB -0.701 41.478 42.059 0.200 0.000 0.933 11 L HN 0.439 nan 8.230 nan 0.000 0.449 12 H N -0.387 118.773 119.070 0.150 0.000 2.326 12 H HA -0.159 4.398 4.556 0.003 0.000 0.301 12 H C 2.163 177.532 175.328 0.069 0.000 1.081 12 H CA 1.933 58.038 56.048 0.095 0.000 1.334 12 H CB 0.068 29.881 29.762 0.084 0.000 1.385 12 H HN 0.036 nan 8.280 nan 0.000 0.504 13 V N 0.253 120.261 119.914 0.156 0.000 2.548 13 V HA -0.156 3.966 4.120 0.003 0.000 0.249 13 V C 2.046 178.075 176.094 -0.109 0.000 1.055 13 V CA 1.585 63.897 62.300 0.021 0.000 1.065 13 V CB -0.536 31.438 31.823 0.251 0.000 0.681 13 V HN 0.688 nan 8.190 nan 0.000 0.462 14 W N 0.389 121.625 121.300 -0.106 0.000 2.402 14 W HA -0.134 4.527 4.660 0.002 0.000 0.286 14 W C 2.262 178.662 176.519 -0.199 0.000 1.221 14 W CA 1.450 58.707 57.345 -0.146 0.000 1.257 14 W CB -0.195 29.229 29.460 -0.059 0.000 1.120 14 W HN 0.418 nan 8.180 nan 0.000 0.551 15 A N 0.792 123.558 122.820 -0.091 0.000 1.972 15 A HA -0.212 4.110 4.320 0.003 0.000 0.219 15 A C 1.941 179.333 177.584 -0.320 0.000 1.169 15 A CA 1.497 53.432 52.037 -0.169 0.000 0.635 15 A CB -0.544 18.370 19.000 -0.142 0.000 0.810 15 A HN 0.072 nan 8.150 nan 0.000 0.446 16 K N -0.232 119.900 120.400 -0.445 0.000 2.155 16 K HA -0.001 4.321 4.320 0.003 0.000 0.203 16 K C 1.889 178.134 176.600 -0.592 0.000 1.052 16 K CA 1.127 57.087 56.287 -0.544 0.000 0.948 16 K CB -0.916 31.069 32.500 -0.858 0.000 0.728 16 K HN 0.359 nan 8.250 nan 0.000 0.448 17 V N 1.437 120.844 119.914 -0.845 0.000 2.427 17 V HA -0.190 3.932 4.120 0.003 0.000 0.248 17 V C 2.086 177.690 176.094 -0.816 0.000 1.051 17 V CA 1.576 63.141 62.300 -1.225 0.000 1.048 17 V CB -0.444 30.300 31.823 -1.798 0.000 0.666 17 V HN 0.317 nan 8.190 nan 0.000 0.456 18 E N -0.045 119.781 120.200 -0.624 0.000 2.401 18 E HA -0.132 4.220 4.350 0.003 0.000 0.199 18 E C 2.103 178.591 176.600 -0.187 0.000 1.023 18 E CA 0.942 57.137 56.400 -0.342 0.000 0.859 18 E CB -0.221 29.344 29.700 -0.224 0.000 0.780 18 E HN 0.626 nan 8.360 nan 0.000 0.523 19 A N 0.324 123.046 122.820 -0.163 0.000 2.067 19 A HA -0.072 4.250 4.320 0.003 0.000 0.217 19 A C 0.888 178.458 177.584 -0.023 0.000 1.156 19 A CA 1.092 53.086 52.037 -0.071 0.000 0.683 19 A CB 0.380 19.350 19.000 -0.050 0.000 0.808 19 A HN 0.155 nan 8.150 nan 0.000 0.455 20 D N -1.000 119.406 120.400 0.010 0.000 2.978 20 D HA 0.186 4.828 4.640 0.003 0.000 0.268 20 D C 0.940 177.323 176.300 0.139 0.000 1.252 20 D CA 0.383 54.424 54.000 0.068 0.000 0.771 20 D CB 0.364 41.209 40.800 0.074 0.000 1.361 20 D HN 0.081 nan 8.370 nan 0.000 0.558 21 V N 0.185 120.094 119.914 -0.009 0.000 2.343 21 V HA -0.064 4.058 4.120 0.003 0.000 0.247 21 V C 2.291 178.392 176.094 0.011 0.000 1.051 21 V CA 1.759 64.028 62.300 -0.052 0.000 1.036 21 V CB -1.098 30.673 31.823 -0.088 0.000 0.654 21 V HN 0.315 nan 8.190 nan 0.000 0.451 22 A N 1.457 124.281 122.820 0.007 0.000 1.902 22 A HA 0.031 4.353 4.320 0.003 0.000 0.217 22 A C 2.412 179.985 177.584 -0.018 0.000 1.181 22 A CA 2.104 54.140 52.037 -0.003 0.000 0.623 22 A CB -1.535 17.462 19.000 -0.004 0.000 0.818 22 A HN 0.713 nan 8.150 nan 0.000 0.443 23 G N -1.417 107.366 108.800 -0.027 0.000 2.408 23 G HA2 -0.197 3.765 3.960 0.003 0.000 0.217 23 G HA3 -0.197 3.765 3.960 0.003 0.000 0.217 23 G C 1.374 176.191 174.900 -0.138 0.000 1.150 23 G CA 1.257 46.298 45.100 -0.098 0.000 0.776 23 G HN 0.697 nan 8.290 nan 0.000 0.542 24 H N 0.052 119.049 119.070 -0.121 0.000 2.357 24 H HA 0.057 4.614 4.556 0.003 0.000 0.301 24 H C 2.826 178.083 175.328 -0.117 0.000 1.082 24 H CA 1.315 57.282 56.048 -0.137 0.000 1.342 24 H CB -0.228 29.422 29.762 -0.187 0.000 1.389 24 H HN 0.351 nan 8.280 nan 0.000 0.511 25 G N 0.069 108.881 108.800 0.020 0.000 2.418 25 G HA2 -0.262 3.700 3.960 0.003 0.000 0.217 25 G HA3 -0.262 3.700 3.960 0.003 0.000 0.217 25 G C 1.470 176.312 174.900 -0.096 0.000 1.158 25 G CA 0.625 45.705 45.100 -0.033 0.000 0.771 25 G HN 0.394 nan 8.290 nan 0.000 0.545 26 Q N 0.060 119.801 119.800 -0.098 0.000 2.050 26 Q HA -0.098 4.244 4.340 0.003 0.000 0.202 26 Q C 2.267 178.178 176.000 -0.148 0.000 0.980 26 Q CA 1.409 57.132 55.803 -0.134 0.000 0.840 26 Q CB -0.083 28.593 28.738 -0.103 0.000 0.898 26 Q HN 0.329 nan 8.270 nan 0.000 0.424 27 D N 0.504 120.829 120.400 -0.126 0.000 2.117 27 D HA -0.129 4.513 4.640 0.003 0.000 0.197 27 D C 1.822 178.055 176.300 -0.112 0.000 0.987 27 D CA 0.992 54.922 54.000 -0.117 0.000 0.829 27 D CB -0.130 40.595 40.800 -0.125 0.000 0.961 27 D HN 0.239 nan 8.370 nan 0.000 0.460 28 I N 0.373 120.882 120.570 -0.102 0.000 2.202 28 I HA -0.215 3.957 4.170 0.003 0.000 0.242 28 I C 2.389 178.377 176.117 -0.215 0.000 1.091 28 I CA 0.692 61.937 61.300 -0.093 0.000 1.368 28 I CB -0.135 37.846 38.000 -0.032 0.000 1.058 28 I HN -0.038 nan 8.210 nan 0.000 0.410 29 L N 0.279 121.297 121.223 -0.341 0.000 2.083 29 L HA -0.211 4.131 4.340 0.003 0.000 0.209 29 L C 2.506 178.826 176.870 -0.917 0.000 1.083 29 L CA 1.409 55.797 54.840 -0.753 0.000 0.752 29 L CB -0.450 41.136 42.059 -0.788 0.000 0.899 29 L HN 0.234 nan 8.230 nan 0.000 0.433 30 I N -0.432 119.873 120.570 -0.442 0.000 2.226 30 I HA -0.299 3.873 4.170 0.003 0.000 0.245 30 I C 2.840 178.867 176.117 -0.149 0.000 1.100 30 I CA 1.173 62.347 61.300 -0.210 0.000 1.374 30 I CB -0.289 37.641 38.000 -0.116 0.000 1.057 30 I HN 0.238 nan 8.210 nan 0.000 0.413 31 R N 1.014 121.421 120.500 -0.155 0.000 2.081 31 R HA -0.214 4.128 4.340 0.003 0.000 0.235 31 R C 2.359 178.610 176.300 -0.082 0.000 1.131 31 R CA 1.470 57.506 56.100 -0.107 0.000 0.960 31 R CB -0.299 29.954 30.300 -0.077 0.000 0.856 31 R HN 0.209 nan 8.270 nan 0.000 0.436 32 L N 0.177 121.328 121.223 -0.120 0.000 2.012 32 L HA -0.141 4.201 4.340 0.003 0.000 0.210 32 L C 1.795 178.733 176.870 0.113 0.000 1.073 32 L CA 1.795 56.632 54.840 -0.004 0.000 0.748 32 L CB -0.571 41.407 42.059 -0.134 0.000 0.891 32 L HN 0.125 nan 8.230 nan 0.000 0.431 33 F N 0.179 120.121 119.950 -0.013 0.000 2.146 33 F HA -0.117 4.412 4.527 0.003 0.000 0.298 33 F C 2.404 178.161 175.800 -0.071 0.000 1.096 33 F CA 1.029 59.007 58.000 -0.036 0.000 1.275 33 F CB -1.076 37.875 39.000 -0.082 0.000 1.008 33 F HN 0.105 nan 8.300 nan 0.000 0.480 34 K N -0.254 120.201 120.400 0.091 0.000 2.062 34 K HA -0.018 4.304 4.320 0.003 0.000 0.205 34 K C 2.143 178.667 176.600 -0.126 0.000 1.051 34 K CA 1.325 57.599 56.287 -0.022 0.000 0.941 34 K CB -0.606 31.866 32.500 -0.046 0.000 0.719 34 K HN 0.140 nan 8.250 nan 0.000 0.440 35 S N 0.123 115.701 115.700 -0.203 0.000 2.428 35 S HA -0.044 4.428 4.470 0.003 0.000 0.230 35 S C 0.458 174.558 174.600 -0.834 0.000 1.014 35 S CA 0.649 58.557 58.200 -0.487 0.000 0.957 35 S CB -0.027 62.858 63.200 -0.525 0.000 0.784 35 S HN 0.318 nan 8.310 nan 0.000 0.499 36 H N -0.467 118.483 119.070 -0.199 0.000 2.607 36 H HA 0.237 4.794 4.556 0.001 0.000 0.248 36 H C -2.479 172.781 175.328 -0.114 0.000 1.355 36 H CA -1.593 54.283 56.048 -0.287 0.000 1.524 36 H CB 0.954 30.379 29.762 -0.562 0.000 1.563 36 H HN 0.098 nan 8.280 nan 0.000 0.509 37 P HA -0.224 nan 4.420 nan 0.000 0.218 37 P C 1.801 179.124 177.300 0.039 0.000 1.146 37 P CA 1.244 64.353 63.100 0.015 0.000 0.813 37 P CB 0.414 32.105 31.700 -0.015 0.000 0.778 38 E N -0.169 120.051 120.200 0.034 0.000 2.204 38 E HA -0.187 4.165 4.350 0.003 0.000 0.195 38 E C 1.504 178.157 176.600 0.087 0.000 0.990 38 E CA 2.089 58.534 56.400 0.075 0.000 0.821 38 E CB -1.628 28.141 29.700 0.116 0.000 0.750 38 E HN 0.331 nan 8.360 nan 0.000 0.477 39 T N -0.070 114.499 114.554 0.024 0.000 2.777 39 T HA -0.130 4.222 4.350 0.003 0.000 0.266 39 T C 2.028 176.992 174.700 0.440 0.000 1.040 39 T CA 1.076 63.304 62.100 0.213 0.000 1.141 39 T CB -0.462 68.593 68.868 0.312 0.000 0.868 39 T HN 0.145 nan 8.240 nan 0.000 0.444 40 L N 1.570 122.913 121.223 0.201 0.000 2.083 40 L HA 0.083 4.425 4.340 0.003 0.000 0.209 40 L C 2.428 179.345 176.870 0.077 0.000 1.083 40 L CA 1.822 56.543 54.840 -0.198 0.000 0.752 40 L CB -1.054 40.696 42.059 -0.516 0.000 0.899 40 L HN 0.171 nan 8.230 nan 0.000 0.433 41 E N -0.306 119.961 120.200 0.111 0.000 2.265 41 E HA -0.174 4.178 4.350 0.003 0.000 0.196 41 E C 1.826 178.515 176.600 0.148 0.000 0.996 41 E CA 0.803 57.273 56.400 0.116 0.000 0.832 41 E CB -0.081 29.685 29.700 0.110 0.000 0.756 41 E HN 0.310 nan 8.360 nan 0.000 0.491 42 K N -0.575 119.946 120.400 0.202 0.000 2.432 42 K HA 0.009 4.331 4.320 0.003 0.000 0.196 42 K C -0.281 176.268 176.600 -0.086 0.000 1.038 42 K CA 0.210 56.534 56.287 0.063 0.000 0.986 42 K CB 0.053 32.583 32.500 0.050 0.000 0.782 42 K HN 0.114 nan 8.250 nan 0.000 0.485 43 F N 1.329 121.318 119.950 0.065 0.000 2.308 43 F HA 0.145 4.673 4.527 0.002 0.000 0.370 43 F C 1.048 176.813 175.800 -0.059 0.000 1.100 43 F CA -0.704 57.302 58.000 0.010 0.000 1.108 43 F CB 1.184 40.282 39.000 0.162 0.000 1.293 43 F HN -0.167 nan 8.300 nan 0.000 0.478 44 D N 1.190 121.621 120.400 0.052 0.000 2.218 44 D HA -0.134 4.508 4.640 0.003 0.000 0.204 44 D C 2.293 178.575 176.300 -0.030 0.000 0.976 44 D CA 0.993 55.001 54.000 0.014 0.000 0.853 44 D CB 0.005 40.794 40.800 -0.018 0.000 0.939 44 D HN 0.455 nan 8.370 nan 0.000 0.481 45 R N -0.791 119.609 120.500 -0.166 0.000 2.152 45 R HA -0.101 4.241 4.340 0.003 0.000 0.232 45 R C 0.814 176.833 176.300 -0.468 0.000 1.117 45 R CA 1.093 56.922 56.100 -0.453 0.000 0.981 45 R CB 0.031 29.818 30.300 -0.854 0.000 0.870 45 R HN 0.137 nan 8.270 nan 0.000 0.451 46 F N -0.529 119.482 119.950 0.102 0.000 2.817 46 F HA 0.190 4.719 4.527 0.003 0.000 0.333 46 F C 1.214 176.866 175.800 -0.247 0.000 1.085 46 F CA -0.422 57.514 58.000 -0.105 0.000 1.170 46 F CB 0.297 39.128 39.000 -0.282 0.000 1.066 46 F HN -0.075 nan 8.300 nan 0.000 0.564 47 K N 1.089 121.529 120.400 0.066 0.000 2.519 47 K HA -0.173 4.149 4.320 0.003 0.000 0.196 47 K C 1.457 178.056 176.600 -0.002 0.000 1.041 47 K CA 1.697 57.980 56.287 -0.008 0.000 0.954 47 K CB -0.813 31.708 32.500 0.035 0.000 0.774 47 K HN 0.453 nan 8.250 nan 0.000 0.480 48 H N 0.833 119.909 119.070 0.009 0.000 2.529 48 H HA 0.112 4.670 4.556 0.004 0.000 0.277 48 H C 0.361 175.693 175.328 0.007 0.000 0.999 48 H CA -0.133 55.920 56.048 0.008 0.000 1.256 48 H CB -0.418 29.353 29.762 0.014 0.000 1.402 48 H HN 0.112 nan 8.280 nan 0.000 0.566 49 L N 2.025 122.974 121.223 -0.456 0.000 2.360 49 L HA 0.131 4.473 4.340 0.003 0.000 0.276 49 L C 1.026 177.803 176.870 -0.154 0.000 1.121 49 L CA 0.035 54.687 54.840 -0.313 0.000 0.845 49 L CB 1.088 42.943 42.059 -0.340 0.000 1.143 49 L HN 0.106 nan 8.230 nan 0.000 0.452 50 K N 0.691 121.041 120.400 -0.083 0.000 2.391 50 K HA 0.132 4.454 4.320 0.003 0.000 0.197 50 K C 0.421 176.996 176.600 -0.041 0.000 1.087 50 K CA 0.198 56.454 56.287 -0.052 0.000 1.012 50 K CB 0.894 33.380 32.500 -0.023 0.000 0.925 50 K HN 0.772 nan 8.250 nan 0.000 0.547 51 T N -2.467 112.063 114.554 -0.039 0.000 2.916 51 T HA 0.221 4.573 4.350 0.003 0.000 0.292 51 T C 0.785 175.468 174.700 -0.029 0.000 1.064 51 T CA -0.872 61.211 62.100 -0.029 0.000 1.011 51 T CB 2.394 71.250 68.868 -0.020 0.000 1.152 51 T HN 0.051 nan 8.240 nan 0.000 0.510 52 E N 0.460 120.645 120.200 -0.024 0.000 2.106 52 E HA -0.070 4.282 4.350 0.003 0.000 0.192 52 E C 2.215 178.799 176.600 -0.027 0.000 0.984 52 E CA 1.192 57.578 56.400 -0.024 0.000 0.806 52 E CB -0.508 29.175 29.700 -0.027 0.000 0.750 52 E HN 0.763 nan 8.360 nan 0.000 0.458 53 A N 1.149 123.955 122.820 -0.023 0.000 1.908 53 A HA -0.247 4.075 4.320 0.003 0.000 0.218 53 A C 1.941 179.515 177.584 -0.016 0.000 1.181 53 A CA 1.784 53.810 52.037 -0.019 0.000 0.627 53 A CB -0.551 18.440 19.000 -0.014 0.000 0.818 53 A HN 0.353 nan 8.150 nan 0.000 0.445 54 E N -0.671 119.519 120.200 -0.016 0.000 2.077 54 E HA -0.185 4.167 4.350 0.003 0.000 0.193 54 E C 2.118 178.703 176.600 -0.025 0.000 0.989 54 E CA 1.515 57.908 56.400 -0.012 0.000 0.800 54 E CB -0.287 29.402 29.700 -0.017 0.000 0.746 54 E HN 0.674 nan 8.360 nan 0.000 0.452 55 M N 0.606 120.180 119.600 -0.042 0.000 2.086 55 M HA -0.188 4.294 4.480 0.003 0.000 0.261 55 M C 2.099 178.369 176.300 -0.050 0.000 1.067 55 M CA 1.525 56.793 55.300 -0.053 0.000 1.116 55 M CB -0.202 32.381 32.600 -0.027 0.000 1.348 55 M HN -0.074 nan 8.290 nan 0.000 0.407 56 K N 0.146 120.522 120.400 -0.041 0.000 2.280 56 K HA -0.047 4.275 4.320 0.003 0.000 0.202 56 K C 1.830 178.415 176.600 -0.025 0.000 1.047 56 K CA 1.199 57.462 56.287 -0.041 0.000 0.942 56 K CB -0.140 32.337 32.500 -0.040 0.000 0.739 56 K HN 0.314 nan 8.250 nan 0.000 0.457 57 A N 0.752 123.565 122.820 -0.011 0.000 2.178 57 A HA 0.022 4.344 4.320 0.003 0.000 0.211 57 A C 1.018 178.618 177.584 0.025 0.000 1.157 57 A CA 0.014 52.055 52.037 0.006 0.000 0.780 57 A CB 0.205 19.213 19.000 0.013 0.000 0.828 57 A HN 0.125 nan 8.150 nan 0.000 0.476 58 S N 0.142 115.857 115.700 0.026 0.000 2.455 58 S HA 0.185 4.657 4.470 0.003 0.000 0.278 58 S C 0.949 175.588 174.600 0.064 0.000 1.216 58 S CA -0.093 58.148 58.200 0.068 0.000 1.055 58 S CB 0.748 63.997 63.200 0.082 0.000 0.939 58 S HN 0.444 nan 8.310 nan 0.000 0.494 59 E N 3.891 124.143 120.200 0.085 0.000 2.158 59 E HA -0.072 4.280 4.350 0.003 0.000 0.191 59 E C 1.307 177.980 176.600 0.121 0.000 0.982 59 E CA 1.438 57.885 56.400 0.078 0.000 0.823 59 E CB -0.139 29.602 29.700 0.067 0.000 0.766 59 E HN 0.820 nan 8.360 nan 0.000 0.468 60 D N -0.516 119.995 120.400 0.186 0.000 2.178 60 D HA -0.130 4.512 4.640 0.003 0.000 0.202 60 D C 1.975 178.508 176.300 0.390 0.000 0.974 60 D CA 0.882 55.053 54.000 0.284 0.000 0.841 60 D CB -0.097 40.894 40.800 0.318 0.000 0.953 60 D HN 0.301 nan 8.370 nan 0.000 0.478 61 L N 0.172 121.535 121.223 0.232 0.000 2.056 61 L HA -0.125 4.217 4.340 0.003 0.000 0.207 61 L C 2.284 179.115 176.870 -0.066 0.000 1.078 61 L CA 1.380 56.090 54.840 -0.217 0.000 0.749 61 L CB -0.276 41.529 42.059 -0.423 0.000 0.901 61 L HN -0.056 nan 8.230 nan 0.000 0.433 62 K N 0.100 120.498 120.400 -0.004 0.000 2.097 62 K HA -0.281 4.041 4.320 0.003 0.000 0.206 62 K C 2.274 178.906 176.600 0.053 0.000 1.049 62 K CA 1.820 58.108 56.287 0.002 0.000 0.933 62 K CB -0.075 32.429 32.500 0.007 0.000 0.717 62 K HN 0.252 nan 8.250 nan 0.000 0.442 63 K N -0.450 120.018 120.400 0.112 0.000 2.057 63 K HA -0.236 4.086 4.320 0.003 0.000 0.207 63 K C 2.103 178.815 176.600 0.187 0.000 1.049 63 K CA 1.837 58.207 56.287 0.140 0.000 0.931 63 K CB -0.201 32.397 32.500 0.163 0.000 0.714 63 K HN 0.236 nan 8.250 nan 0.000 0.440 64 H N -0.454 118.716 119.070 0.166 0.000 2.395 64 H HA 0.052 4.610 4.556 0.003 0.000 0.299 64 H C 1.814 177.210 175.328 0.113 0.000 1.070 64 H CA 1.815 57.985 56.048 0.204 0.000 1.356 64 H CB -0.393 29.609 29.762 0.401 0.000 1.401 64 H HN 0.373 nan 8.280 nan 0.000 0.524 65 G N -0.259 108.553 108.800 0.020 0.000 2.442 65 G HA2 -0.236 3.726 3.960 0.003 0.000 0.219 65 G HA3 -0.236 3.726 3.960 0.003 0.000 0.219 65 G C 1.768 176.643 174.900 -0.042 0.000 1.141 65 G CA 1.217 46.284 45.100 -0.055 0.000 0.763 65 G HN 0.375 nan 8.290 nan 0.000 0.554 66 V N 0.699 120.606 119.914 -0.011 0.000 2.427 66 V HA -0.150 3.972 4.120 0.003 0.000 0.248 66 V C 3.106 179.197 176.094 -0.005 0.000 1.051 66 V CA 2.225 64.527 62.300 0.003 0.000 1.048 66 V CB -0.820 31.017 31.823 0.022 0.000 0.666 66 V HN 0.367 nan 8.190 nan 0.000 0.456 67 T N 0.154 114.686 114.554 -0.038 0.000 2.684 67 T HA -0.175 4.177 4.350 0.003 0.000 0.267 67 T C 1.969 176.623 174.700 -0.077 0.000 1.036 67 T CA 1.761 63.831 62.100 -0.051 0.000 1.148 67 T CB -0.219 68.603 68.868 -0.078 0.000 0.863 67 T HN 0.275 nan 8.240 nan 0.000 0.436 68 V N 1.581 121.396 119.914 -0.164 0.000 2.295 68 V HA -0.111 4.011 4.120 0.003 0.000 0.246 68 V C 2.504 178.602 176.094 0.006 0.000 1.049 68 V CA 1.498 63.751 62.300 -0.080 0.000 1.024 68 V CB -0.636 31.144 31.823 -0.073 0.000 0.648 68 V HN 0.453 nan 8.190 nan 0.000 0.447 69 L N -0.440 120.814 121.223 0.051 0.000 2.141 69 L HA -0.138 4.204 4.340 0.003 0.000 0.209 69 L C 2.563 179.569 176.870 0.227 0.000 1.094 69 L CA 1.694 56.648 54.840 0.190 0.000 0.763 69 L CB -1.019 41.130 42.059 0.150 0.000 0.908 69 L HN 0.391 nan 8.230 nan 0.000 0.437 70 T N 0.076 114.698 114.554 0.114 0.000 2.777 70 T HA -0.103 4.249 4.350 0.003 0.000 0.266 70 T C 2.054 176.789 174.700 0.057 0.000 1.040 70 T CA 1.273 63.433 62.100 0.100 0.000 1.141 70 T CB -0.094 68.812 68.868 0.062 0.000 0.868 70 T HN 0.431 nan 8.240 nan 0.000 0.444 71 A N 1.239 124.075 122.820 0.026 0.000 1.898 71 A HA 0.015 4.337 4.320 0.003 0.000 0.216 71 A C 2.226 179.763 177.584 -0.078 0.000 1.181 71 A CA 1.187 53.222 52.037 -0.003 0.000 0.620 71 A CB -0.779 18.230 19.000 0.015 0.000 0.819 71 A HN 0.398 nan 8.150 nan 0.000 0.442 72 L N 0.088 121.234 121.223 -0.128 0.000 2.056 72 L HA 0.021 4.363 4.340 0.003 0.000 0.207 72 L C 2.374 178.960 176.870 -0.472 0.000 1.078 72 L CA 2.218 56.858 54.840 -0.334 0.000 0.749 72 L CB -1.000 40.839 42.059 -0.366 0.000 0.901 72 L HN 0.296 nan 8.230 nan 0.000 0.433 73 G N -1.131 107.482 108.800 -0.312 0.000 2.422 73 G HA2 -0.230 3.732 3.960 0.003 0.000 0.218 73 G HA3 -0.230 3.732 3.960 0.003 0.000 0.218 73 G C 1.592 176.340 174.900 -0.253 0.000 1.146 73 G CA 0.703 45.542 45.100 -0.434 0.000 0.769 73 G HN 0.609 nan 8.290 nan 0.000 0.547 74 A N 0.501 123.254 122.820 -0.112 0.000 1.969 74 A HA 0.103 4.425 4.320 0.003 0.000 0.218 74 A C 2.371 179.898 177.584 -0.095 0.000 1.169 74 A CA 1.091 53.085 52.037 -0.072 0.000 0.635 74 A CB -0.279 18.707 19.000 -0.023 0.000 0.810 74 A HN 0.384 nan 8.150 nan 0.000 0.445 75 I N -0.372 120.123 120.570 -0.125 0.000 2.163 75 I HA -0.232 3.939 4.170 0.003 0.000 0.240 75 I C 2.347 178.414 176.117 -0.083 0.000 1.081 75 I CA 1.041 62.302 61.300 -0.066 0.000 1.353 75 I CB -0.292 37.645 38.000 -0.105 0.000 1.054 75 I HN 0.285 nan 8.210 nan 0.000 0.407 76 L N 0.464 121.551 121.223 -0.227 0.000 2.042 76 L HA -0.249 4.093 4.340 0.003 0.000 0.210 76 L C 2.373 179.095 176.870 -0.246 0.000 1.076 76 L CA 1.586 56.307 54.840 -0.198 0.000 0.749 76 L CB -0.648 41.159 42.059 -0.420 0.000 0.893 76 L HN 0.215 nan 8.230 nan 0.000 0.432 77 K N -0.347 119.915 120.400 -0.229 0.000 2.362 77 K HA -0.108 4.214 4.320 0.003 0.000 0.200 77 K C 1.836 178.287 176.600 -0.249 0.000 1.046 77 K CA 0.568 56.737 56.287 -0.197 0.000 0.952 77 K CB 0.061 32.492 32.500 -0.115 0.000 0.753 77 K HN 0.105 nan 8.250 nan 0.000 0.466 78 K N 0.979 121.239 120.400 -0.233 0.000 2.418 78 K HA 0.010 4.332 4.320 0.003 0.000 0.195 78 K C -0.055 176.323 176.600 -0.370 0.000 1.035 78 K CA 0.390 56.553 56.287 -0.207 0.000 1.003 78 K CB 0.147 32.612 32.500 -0.059 0.000 0.793 78 K HN 0.072 nan 8.250 nan 0.000 0.494 79 K N 0.005 119.955 120.400 -0.749 0.000 3.278 79 K HA -0.259 4.063 4.320 0.003 0.000 0.270 79 K C 0.671 176.789 176.600 -0.803 0.000 0.955 79 K CA 0.277 55.565 56.287 -1.664 0.000 0.723 79 K CB -1.857 29.747 32.500 -1.495 0.000 1.382 79 K HN 0.492 nan 8.250 nan 0.000 0.461 80 G N -0.217 108.349 108.800 -0.390 0.000 2.258 80 G HA2 -0.317 3.645 3.960 0.003 0.000 0.233 80 G HA3 -0.317 3.645 3.960 0.003 0.000 0.233 80 G C -0.008 174.481 174.900 -0.686 0.000 1.006 80 G CA 0.248 45.138 45.100 -0.350 0.000 0.620 80 G HN 0.629 nan 8.290 nan 0.000 0.511 81 H N 1.536 120.362 119.070 -0.407 0.000 2.638 81 H HA 0.222 4.780 4.556 0.004 0.000 0.232 81 H C 1.150 176.382 175.328 -0.160 0.000 1.756 81 H CA 0.558 56.451 56.048 -0.258 0.000 1.234 81 H CB -0.616 29.042 29.762 -0.174 0.000 1.616 81 H HN 0.838 nan 8.280 nan 0.000 0.510 82 H N -0.753 118.335 119.070 0.029 0.000 2.487 82 H HA 0.137 4.695 4.556 0.002 0.000 0.290 82 H C 0.407 175.751 175.328 0.027 0.000 1.081 82 H CA -0.257 55.806 56.048 0.026 0.000 1.116 82 H CB 0.446 30.230 29.762 0.035 0.000 1.560 82 H HN 0.236 nan 8.280 nan 0.000 0.548 83 E N 2.273 122.598 120.200 0.208 0.000 2.086 83 E HA -0.216 4.136 4.350 0.003 0.000 0.200 83 E C 2.449 179.110 176.600 0.101 0.000 1.012 83 E CA 1.953 58.440 56.400 0.145 0.000 0.812 83 E CB -0.163 29.578 29.700 0.069 0.000 0.743 83 E HN 0.619 nan 8.360 nan 0.000 0.453 84 A N 0.685 123.554 122.820 0.082 0.000 1.930 84 A HA -0.187 4.135 4.320 0.003 0.000 0.217 84 A C 1.890 179.510 177.584 0.061 0.000 1.175 84 A CA 1.582 53.654 52.037 0.060 0.000 0.627 84 A CB -0.343 18.685 19.000 0.047 0.000 0.815 84 A HN 0.113 nan 8.150 nan 0.000 0.443 85 E N -0.426 119.819 120.200 0.075 0.000 2.112 85 E HA 0.000 4.352 4.350 0.003 0.000 0.190 85 E C 1.842 178.475 176.600 0.055 0.000 0.979 85 E CA 0.582 57.020 56.400 0.063 0.000 0.814 85 E CB -0.308 29.431 29.700 0.065 0.000 0.762 85 E HN 0.571 nan 8.360 nan 0.000 0.460 86 L N 0.477 121.729 121.223 0.047 0.000 2.156 86 L HA -0.107 4.235 4.340 0.003 0.000 0.208 86 L C 2.079 178.958 176.870 0.015 0.000 1.095 86 L CA 1.095 55.936 54.840 0.001 0.000 0.770 86 L CB 0.023 42.047 42.059 -0.059 0.000 0.914 86 L HN 0.023 nan 8.230 nan 0.000 0.439 87 K N 0.033 120.454 120.400 0.034 0.000 2.001 87 K HA -0.187 4.135 4.320 0.003 0.000 0.214 87 K C -0.297 176.325 176.600 0.036 0.000 1.050 87 K CA 2.104 58.410 56.287 0.032 0.000 0.934 87 K CB -1.288 31.232 32.500 0.033 0.000 0.718 87 K HN 0.318 nan 8.250 nan 0.000 0.443 88 P HA -0.139 nan 4.420 nan 0.000 0.216 88 P C 1.464 178.819 177.300 0.091 0.000 1.153 88 P CA 0.829 63.964 63.100 0.058 0.000 0.848 88 P CB 0.016 31.755 31.700 0.066 0.000 0.787 89 L N -0.106 121.176 121.223 0.098 0.000 2.017 89 L HA -0.126 4.216 4.340 0.003 0.000 0.208 89 L C 2.341 179.299 176.870 0.148 0.000 1.073 89 L CA 2.200 57.117 54.840 0.129 0.000 0.745 89 L CB -1.512 40.572 42.059 0.043 0.000 0.894 89 L HN -0.108 nan 8.230 nan 0.000 0.432 90 A N -1.286 121.581 122.820 0.079 0.000 1.902 90 A HA -0.265 4.057 4.320 0.003 0.000 0.217 90 A C 2.169 179.768 177.584 0.024 0.000 1.181 90 A CA 1.837 53.951 52.037 0.129 0.000 0.623 90 A CB -0.617 18.445 19.000 0.104 0.000 0.818 90 A HN 0.646 nan 8.150 nan 0.000 0.443 91 Q N 0.148 119.940 119.800 -0.015 0.000 2.061 91 Q HA -0.181 4.161 4.340 0.003 0.000 0.204 91 Q C 2.537 178.435 176.000 -0.169 0.000 0.984 91 Q CA 2.263 58.005 55.803 -0.102 0.000 0.846 91 Q CB -0.328 28.380 28.738 -0.051 0.000 0.902 91 Q HN 0.865 nan 8.270 nan 0.000 0.421 92 S N -0.129 115.530 115.700 -0.068 0.000 2.368 92 S HA -0.174 4.298 4.470 0.003 0.000 0.224 92 S C 1.606 175.980 174.600 -0.376 0.000 1.029 92 S CA 1.268 59.339 58.200 -0.214 0.000 0.988 92 S CB -0.463 62.721 63.200 -0.027 0.000 0.838 92 S HN 0.399 nan 8.310 nan 0.000 0.462 93 H N 1.896 120.901 119.070 -0.108 0.000 2.428 93 H HA 0.397 4.955 4.556 0.003 0.000 0.296 93 H C 2.416 177.570 175.328 -0.291 0.000 1.062 93 H CA 1.095 57.140 56.048 -0.005 0.000 1.350 93 H CB -0.573 29.318 29.762 0.215 0.000 1.403 93 H HN 0.584 nan 8.280 nan 0.000 0.533 94 A N -0.069 122.399 122.820 -0.586 0.000 1.855 94 A HA -0.121 4.201 4.320 0.003 0.000 0.213 94 A C 2.458 179.246 177.584 -1.327 0.000 1.195 94 A CA 1.936 53.164 52.037 -1.349 0.000 0.610 94 A CB -0.821 17.092 19.000 -1.811 0.000 0.837 94 A HN 0.538 nan 8.150 nan 0.000 0.444 95 T N -3.149 110.833 114.554 -0.953 0.000 3.031 95 T HA 0.094 4.446 4.350 0.003 0.000 0.254 95 T C 1.821 176.314 174.700 -0.346 0.000 1.060 95 T CA 1.390 63.135 62.100 -0.591 0.000 1.135 95 T CB 0.027 68.699 68.868 -0.327 0.000 0.896 95 T HN 0.400 nan 8.240 nan 0.000 0.472 96 K N -0.451 119.683 120.400 -0.443 0.000 2.172 96 K HA 0.053 4.375 4.320 0.003 0.000 0.203 96 K C 2.267 178.611 176.600 -0.426 0.000 1.040 96 K CA 0.397 56.412 56.287 -0.453 0.000 0.974 96 K CB 0.098 32.223 32.500 -0.625 0.000 0.857 96 K HN 0.333 nan 8.250 nan 0.000 0.464 97 H N 1.247 120.166 119.070 -0.251 0.000 2.525 97 H HA 0.143 4.701 4.556 0.003 0.000 0.275 97 H C -0.119 175.090 175.328 -0.199 0.000 0.984 97 H CA 0.557 56.445 56.048 -0.267 0.000 1.264 97 H CB 0.223 29.725 29.762 -0.433 0.000 1.432 97 H HN 0.137 nan 8.280 nan 0.000 0.549 98 K N 0.823 121.130 120.400 -0.155 0.000 3.619 98 K HA -0.128 4.194 4.320 0.003 0.000 0.275 98 K C -0.850 175.708 176.600 -0.070 0.000 0.993 98 K CA 0.215 56.426 56.287 -0.126 0.000 0.787 98 K CB -1.449 31.017 32.500 -0.056 0.000 1.431 98 K HN 0.166 nan 8.250 nan 0.000 0.451 99 I N 1.414 121.976 120.570 -0.014 0.000 2.307 99 I HA 0.225 4.397 4.170 0.003 0.000 0.289 99 I C -1.824 174.304 176.117 0.017 0.000 1.021 99 I CA -2.858 58.459 61.300 0.027 0.000 1.224 99 I CB 0.437 38.591 38.000 0.256 0.000 1.376 99 I HN -0.015 nan 8.210 nan 0.000 0.470 100 P HA 0.151 nan 4.420 nan 0.000 0.269 100 P C 1.348 178.564 177.300 -0.141 0.000 1.215 100 P CA -0.302 62.678 63.100 -0.201 0.000 0.780 100 P CB 1.052 32.467 31.700 -0.476 0.000 0.898 101 I N 1.279 121.757 120.570 -0.154 0.000 2.335 101 I HA -0.212 3.960 4.170 0.003 0.000 0.251 101 I C 1.974 177.957 176.117 -0.223 0.000 1.129 101 I CA 1.721 62.853 61.300 -0.280 0.000 1.402 101 I CB -1.088 36.714 38.000 -0.329 0.000 1.069 101 I HN 0.454 nan 8.210 nan 0.000 0.424 102 K N 0.913 121.177 120.400 -0.228 0.000 2.103 102 K HA -0.206 4.116 4.320 0.003 0.000 0.207 102 K C 2.024 178.230 176.600 -0.657 0.000 1.048 102 K CA 1.537 57.590 56.287 -0.390 0.000 0.930 102 K CB -0.349 31.970 32.500 -0.302 0.000 0.716 102 K HN 0.157 nan 8.250 nan 0.000 0.444 103 Y N 0.494 120.481 120.300 -0.522 0.000 2.352 103 Y HA -0.028 4.523 4.550 0.002 0.000 0.292 103 Y C 1.799 177.628 175.900 -0.118 0.000 1.136 103 Y CA 0.588 58.514 58.100 -0.289 0.000 1.227 103 Y CB -0.393 38.109 38.460 0.070 0.000 0.991 103 Y HN -0.003 nan 8.280 nan 0.000 0.545 104 L N -0.397 120.856 121.223 0.050 0.000 2.156 104 L HA -0.167 4.175 4.340 0.003 0.000 0.208 104 L C 2.400 179.304 176.870 0.058 0.000 1.095 104 L CA 1.504 56.403 54.840 0.097 0.000 0.770 104 L CB -0.460 41.615 42.059 0.027 0.000 0.914 104 L HN 0.204 nan 8.230 nan 0.000 0.439 105 E N 0.484 120.631 120.200 -0.087 0.000 2.072 105 E HA -0.213 4.139 4.350 0.003 0.000 0.191 105 E C 2.213 178.847 176.600 0.057 0.000 0.985 105 E CA 1.202 57.572 56.400 -0.050 0.000 0.801 105 E CB 0.023 29.636 29.700 -0.145 0.000 0.750 105 E HN 0.289 nan 8.360 nan 0.000 0.452 106 F N 1.117 121.032 119.950 -0.058 0.000 2.095 106 F HA -0.153 4.373 4.527 -0.001 0.000 0.298 106 F C 2.415 178.198 175.800 -0.029 0.000 1.104 106 F CA 0.777 58.646 58.000 -0.217 0.000 1.232 106 F CB -0.895 37.757 39.000 -0.580 0.000 0.987 106 F HN 0.120 nan 8.300 nan 0.000 0.475 107 I N -0.870 119.835 120.570 0.225 0.000 2.493 107 I HA -0.263 3.909 4.170 0.003 0.000 0.254 107 I C 2.222 178.426 176.117 0.145 0.000 1.160 107 I CA 0.893 62.297 61.300 0.173 0.000 1.445 107 I CB -0.197 37.910 38.000 0.179 0.000 1.086 107 I HN 0.018 nan 8.210 nan 0.000 0.433 108 S N 0.681 116.470 115.700 0.149 0.000 2.368 108 S HA -0.163 4.309 4.470 0.003 0.000 0.225 108 S C 1.774 176.468 174.600 0.157 0.000 1.030 108 S CA 1.174 59.455 58.200 0.135 0.000 0.999 108 S CB -0.214 63.066 63.200 0.134 0.000 0.844 108 S HN 0.461 nan 8.310 nan 0.000 0.459 109 E N 1.717 122.022 120.200 0.175 0.000 2.110 109 E HA -0.018 4.334 4.350 0.003 0.000 0.193 109 E C 2.267 178.982 176.600 0.192 0.000 0.988 109 E CA 1.078 57.592 56.400 0.190 0.000 0.804 109 E CB -0.637 29.190 29.700 0.211 0.000 0.745 109 E HN 0.497 nan 8.360 nan 0.000 0.458 110 A N 1.002 123.922 122.820 0.167 0.000 1.898 110 A HA -0.118 4.204 4.320 0.003 0.000 0.216 110 A C 2.362 180.030 177.584 0.140 0.000 1.181 110 A CA 1.023 53.139 52.037 0.132 0.000 0.620 110 A CB -0.604 18.443 19.000 0.079 0.000 0.819 110 A HN 0.174 nan 8.150 nan 0.000 0.442 111 I N -0.440 120.209 120.570 0.132 0.000 2.142 111 I HA -0.267 3.905 4.170 0.003 0.000 0.240 111 I C 2.310 178.501 176.117 0.124 0.000 1.078 111 I CA 1.484 62.860 61.300 0.126 0.000 1.343 111 I CB -0.317 37.767 38.000 0.140 0.000 1.046 111 I HN 0.284 nan 8.210 nan 0.000 0.405 112 I N -0.126 120.554 120.570 0.183 0.000 2.226 112 I HA -0.351 3.821 4.170 0.003 0.000 0.245 112 I C 2.626 178.876 176.117 0.222 0.000 1.100 112 I CA 1.594 63.047 61.300 0.254 0.000 1.374 112 I CB -0.505 37.693 38.000 0.329 0.000 1.057 112 I HN 0.282 nan 8.210 nan 0.000 0.413 113 H N 0.367 119.514 119.070 0.129 0.000 2.321 113 H HA -0.139 4.418 4.556 0.001 0.000 0.300 113 H C 2.167 177.533 175.328 0.063 0.000 1.087 113 H CA 2.017 58.132 56.048 0.112 0.000 1.319 113 H CB -0.031 29.775 29.762 0.072 0.000 1.379 113 H HN 0.039 nan 8.280 nan 0.000 0.501 114 V N 0.671 120.637 119.914 0.088 0.000 2.407 114 V HA -0.232 3.890 4.120 0.003 0.000 0.248 114 V C 2.608 178.612 176.094 -0.151 0.000 1.055 114 V CA 1.668 63.950 62.300 -0.030 0.000 1.049 114 V CB -0.558 31.269 31.823 0.006 0.000 0.662 114 V HN 0.431 nan 8.190 nan 0.000 0.455 115 L N -0.664 120.438 121.223 -0.201 0.000 2.141 115 L HA -0.182 4.160 4.340 0.003 0.000 0.209 115 L C 2.598 179.172 176.870 -0.493 0.000 1.094 115 L CA 1.726 56.311 54.840 -0.425 0.000 0.763 115 L CB -0.772 40.718 42.059 -0.947 0.000 0.908 115 L HN 0.491 nan 8.230 nan 0.000 0.437 116 H N -0.370 118.477 119.070 -0.373 0.000 2.363 116 H HA -0.087 4.474 4.556 0.008 0.000 0.301 116 H C 2.261 177.505 175.328 -0.141 0.000 1.074 116 H CA 1.576 57.605 56.048 -0.033 0.000 1.354 116 H CB 0.493 30.331 29.762 0.127 0.000 1.397 116 H HN 0.224 nan 8.280 nan 0.000 0.516 117 S N 0.409 115.943 115.700 -0.277 0.000 2.383 117 S HA -0.054 4.418 4.470 0.003 0.000 0.227 117 S C 2.042 176.440 174.600 -0.337 0.000 1.026 117 S CA 0.935 58.960 58.200 -0.292 0.000 0.981 117 S CB 0.023 63.085 63.200 -0.230 0.000 0.818 117 S HN 0.489 nan 8.310 nan 0.000 0.472 118 R N 0.017 120.243 120.500 -0.455 0.000 2.265 118 R HA 0.167 4.509 4.340 0.003 0.000 0.194 118 R C -0.027 175.786 176.300 -0.810 0.000 0.931 118 R CA 0.520 56.215 56.100 -0.675 0.000 1.032 118 R CB 0.212 29.983 30.300 -0.882 0.000 0.980 118 R HN 0.406 nan 8.270 nan 0.000 0.497 119 H N -0.132 118.855 119.070 -0.138 0.000 2.825 119 H HA 0.162 4.720 4.556 0.002 0.000 0.226 119 H C -2.016 173.299 175.328 -0.023 0.000 1.414 119 H CA -1.790 54.216 56.048 -0.070 0.000 1.198 119 H CB 0.796 30.525 29.762 -0.054 0.000 2.013 119 H HN 0.007 nan 8.280 nan 0.000 0.530 120 P HA -0.174 nan 4.420 nan 0.000 0.216 120 P C 1.777 179.116 177.300 0.066 0.000 1.154 120 P CA 1.675 64.724 63.100 -0.085 0.000 0.865 120 P CB -0.069 31.523 31.700 -0.180 0.000 0.789 121 G N -0.447 108.398 108.800 0.075 0.000 2.471 121 G HA2 -0.159 3.803 3.960 0.003 0.000 0.219 121 G HA3 -0.159 3.803 3.960 0.003 0.000 0.219 121 G C 1.048 176.032 174.900 0.140 0.000 1.125 121 G CA 0.638 45.793 45.100 0.091 0.000 0.775 121 G HN 0.259 nan 8.290 nan 0.000 0.548 122 D N -1.193 119.330 120.400 0.206 0.000 2.501 122 D HA 0.161 4.803 4.640 0.003 0.000 0.224 122 D C -0.661 175.865 176.300 0.376 0.000 1.202 122 D CA -0.351 53.812 54.000 0.271 0.000 0.829 122 D CB 0.584 41.551 40.800 0.278 0.000 1.023 122 D HN 0.226 nan 8.370 nan 0.000 0.499 123 F N 1.274 121.294 119.950 0.117 0.000 2.576 123 F HA 0.350 4.880 4.527 0.006 0.000 0.365 123 F C 0.782 176.673 175.800 0.152 0.000 1.506 123 F CA -0.711 57.372 58.000 0.138 0.000 1.113 123 F CB 0.605 39.702 39.000 0.162 0.000 1.293 123 F HN -0.202 nan 8.300 nan 0.000 0.540 124 G N 0.370 109.203 108.800 0.055 0.000 2.611 124 G HA2 0.356 4.317 3.960 0.003 0.000 0.273 124 G HA3 0.356 4.317 3.960 0.003 0.000 0.273 124 G C 1.108 175.940 174.900 -0.112 0.000 1.305 124 G CA 0.010 45.120 45.100 0.017 0.000 1.010 124 G HN 0.484 nan 8.290 nan 0.000 0.509 125 A N -0.190 122.583 122.820 -0.080 0.000 1.940 125 A HA -0.123 4.199 4.320 0.003 0.000 0.219 125 A C 2.070 179.562 177.584 -0.153 0.000 1.176 125 A CA 2.403 54.368 52.037 -0.119 0.000 0.631 125 A CB -0.590 18.369 19.000 -0.068 0.000 0.814 125 A HN 0.722 nan 8.150 nan 0.000 0.446 126 D N 0.491 120.820 120.400 -0.118 0.000 2.117 126 D HA -0.056 4.586 4.640 0.003 0.000 0.197 126 D C 1.854 178.062 176.300 -0.153 0.000 0.987 126 D CA 1.645 55.579 54.000 -0.110 0.000 0.829 126 D CB -0.840 39.917 40.800 -0.071 0.000 0.961 126 D HN 0.388 nan 8.370 nan 0.000 0.460 127 A N 0.514 123.215 122.820 -0.199 0.000 1.898 127 A HA -0.187 4.135 4.320 0.003 0.000 0.216 127 A C 2.334 179.600 177.584 -0.530 0.000 1.181 127 A CA 1.586 53.476 52.037 -0.245 0.000 0.620 127 A CB -0.723 18.192 19.000 -0.142 0.000 0.819 127 A HN 0.268 nan 8.150 nan 0.000 0.442 128 Q N -0.628 118.678 119.800 -0.824 0.000 2.061 128 Q HA -0.126 4.215 4.340 0.003 0.000 0.204 128 Q C 2.212 178.043 176.000 -0.282 0.000 0.984 128 Q CA 1.404 56.737 55.803 -0.783 0.000 0.846 128 Q CB -0.492 27.943 28.738 -0.505 0.000 0.902 128 Q HN 0.680 nan 8.270 nan 0.000 0.421 129 G N 0.557 109.230 108.800 -0.211 0.000 2.418 129 G HA2 -0.252 3.710 3.960 0.003 0.000 0.217 129 G HA3 -0.252 3.710 3.960 0.003 0.000 0.217 129 G C 1.479 176.310 174.900 -0.115 0.000 1.158 129 G CA 0.897 45.922 45.100 -0.125 0.000 0.771 129 G HN 0.430 nan 8.290 nan 0.000 0.545 130 A N 0.247 122.987 122.820 -0.133 0.000 1.877 130 A HA 0.016 4.338 4.320 0.003 0.000 0.216 130 A C 2.326 179.850 177.584 -0.101 0.000 1.186 130 A CA 2.266 54.219 52.037 -0.139 0.000 0.620 130 A CB -0.377 18.554 19.000 -0.115 0.000 0.822 130 A HN 0.390 nan 8.150 nan 0.000 0.443 131 M N 0.478 120.075 119.600 -0.005 0.000 2.159 131 M HA -0.115 4.367 4.480 0.003 0.000 0.263 131 M C 1.652 177.997 176.300 0.075 0.000 1.063 131 M CA 2.141 57.513 55.300 0.120 0.000 1.110 131 M CB -0.840 31.996 32.600 0.392 0.000 1.374 131 M HN 0.499 nan 8.290 nan 0.000 0.411 132 N N -0.064 118.662 118.700 0.043 0.000 2.120 132 N HA -0.152 4.590 4.740 0.003 0.000 0.188 132 N C 1.506 177.016 175.510 0.001 0.000 1.024 132 N CA 1.605 54.679 53.050 0.039 0.000 0.852 132 N CB -0.061 38.439 38.487 0.022 0.000 1.003 132 N HN 0.427 nan 8.380 nan 0.000 0.424 133 K N -0.280 120.085 120.400 -0.057 0.000 2.057 133 K HA -0.039 4.283 4.320 0.003 0.000 0.207 133 K C 1.992 178.536 176.600 -0.093 0.000 1.049 133 K CA 1.144 57.376 56.287 -0.093 0.000 0.931 133 K CB -0.214 32.183 32.500 -0.172 0.000 0.714 133 K HN 0.269 nan 8.250 nan 0.000 0.440 134 A N 1.493 124.237 122.820 -0.125 0.000 1.902 134 A HA -0.126 4.196 4.320 0.003 0.000 0.217 134 A C 2.119 179.754 177.584 0.085 0.000 1.181 134 A CA 1.221 53.216 52.037 -0.071 0.000 0.623 134 A CB -0.600 18.368 19.000 -0.053 0.000 0.818 134 A HN 0.151 nan 8.150 nan 0.000 0.443 135 L N -0.812 120.453 121.223 0.070 0.000 2.093 135 L HA -0.169 4.173 4.340 0.003 0.000 0.208 135 L C 2.572 179.547 176.870 0.174 0.000 1.085 135 L CA 1.367 56.280 54.840 0.121 0.000 0.755 135 L CB -0.601 41.514 42.059 0.093 0.000 0.904 135 L HN 0.472 nan 8.230 nan 0.000 0.435 136 E N 0.093 120.349 120.200 0.094 0.000 2.077 136 E HA -0.255 4.097 4.350 0.003 0.000 0.193 136 E C 2.118 178.759 176.600 0.067 0.000 0.989 136 E CA 1.082 57.518 56.400 0.060 0.000 0.800 136 E CB -0.128 29.584 29.700 0.021 0.000 0.746 136 E HN 0.248 nan 8.360 nan 0.000 0.452 137 L N 0.843 122.126 121.223 0.101 0.000 2.012 137 L HA -0.180 4.162 4.340 0.003 0.000 0.210 137 L C 2.151 179.129 176.870 0.179 0.000 1.073 137 L CA 1.603 56.533 54.840 0.150 0.000 0.748 137 L CB -0.718 41.478 42.059 0.228 0.000 0.891 137 L HN 0.095 nan 8.230 nan 0.000 0.431 138 F N 0.559 120.527 119.950 0.030 0.000 2.065 138 F HA -0.256 4.271 4.527 0.001 0.000 0.298 138 F C 2.558 178.285 175.800 -0.122 0.000 1.112 138 F CA 1.978 59.911 58.000 -0.111 0.000 1.212 138 F CB -0.420 38.514 39.000 -0.109 0.000 0.975 138 F HN 0.028 nan 8.300 nan 0.000 0.476 139 R N 0.374 120.778 120.500 -0.160 0.000 2.096 139 R HA -0.173 4.169 4.340 0.003 0.000 0.235 139 R C 2.410 178.546 176.300 -0.274 0.000 1.127 139 R CA 1.620 57.531 56.100 -0.315 0.000 0.968 139 R CB -0.499 29.734 30.300 -0.111 0.000 0.861 139 R HN 0.373 nan 8.270 nan 0.000 0.440 140 K N 0.928 121.245 120.400 -0.138 0.000 2.026 140 K HA -0.169 4.153 4.320 0.003 0.000 0.208 140 K C 1.226 177.761 176.600 -0.109 0.000 1.048 140 K CA 2.018 58.248 56.287 -0.096 0.000 0.929 140 K CB 0.031 32.515 32.500 -0.027 0.000 0.713 140 K HN -0.026 nan 8.250 nan 0.000 0.439 141 D N 0.806 121.148 120.400 -0.096 0.000 2.144 141 D HA -0.109 4.533 4.640 0.003 0.000 0.200 141 D C 1.945 178.143 176.300 -0.170 0.000 0.978 141 D CA 0.725 54.684 54.000 -0.069 0.000 0.833 141 D CB -0.017 40.827 40.800 0.073 0.000 0.961 141 D HN 0.196 nan 8.370 nan 0.000 0.470 142 I N 1.147 121.503 120.570 -0.357 0.000 2.226 142 I HA -0.200 3.972 4.170 0.003 0.000 0.245 142 I C 2.354 178.267 176.117 -0.339 0.000 1.100 142 I CA 0.742 61.795 61.300 -0.413 0.000 1.374 142 I CB -0.969 36.577 38.000 -0.757 0.000 1.057 142 I HN -0.099 nan 8.210 nan 0.000 0.413 143 A N 0.827 123.426 122.820 -0.369 0.000 1.940 143 A HA -0.163 4.159 4.320 0.003 0.000 0.219 143 A C 2.558 180.097 177.584 -0.074 0.000 1.176 143 A CA 1.969 53.838 52.037 -0.281 0.000 0.631 143 A CB -0.689 18.179 19.000 -0.221 0.000 0.814 143 A HN 0.435 nan 8.150 nan 0.000 0.446 144 A N -0.601 122.184 122.820 -0.058 0.000 1.902 144 A HA -0.114 4.208 4.320 0.003 0.000 0.217 144 A C 2.049 179.658 177.584 0.043 0.000 1.181 144 A CA 2.101 54.136 52.037 -0.003 0.000 0.623 144 A CB -0.326 18.669 19.000 -0.010 0.000 0.818 144 A HN 0.353 nan 8.150 nan 0.000 0.443 145 K N -1.024 119.408 120.400 0.053 0.000 2.057 145 K HA -0.039 4.283 4.320 0.003 0.000 0.206 145 K C 1.680 178.390 176.600 0.183 0.000 1.050 145 K CA 1.172 57.516 56.287 0.095 0.000 0.935 145 K CB -0.718 31.831 32.500 0.081 0.000 0.715 145 K HN 0.551 nan 8.250 nan 0.000 0.439 146 Y N 1.363 121.648 120.300 -0.024 0.000 2.097 146 Y HA -0.211 4.342 4.550 0.006 0.000 0.282 146 Y C 2.310 178.261 175.900 0.085 0.000 1.152 146 Y CA 1.493 59.611 58.100 0.030 0.000 1.136 146 Y CB -0.485 37.976 38.460 0.003 0.000 0.975 146 Y HN 0.061 nan 8.280 nan 0.000 0.498 147 K N 0.508 121.037 120.400 0.215 0.000 2.074 147 K HA -0.288 4.034 4.320 0.003 0.000 0.209 147 K C 2.187 178.838 176.600 0.085 0.000 1.048 147 K CA 1.955 58.312 56.287 0.118 0.000 0.926 147 K CB -0.264 32.275 32.500 0.066 0.000 0.713 147 K HN 0.453 nan 8.250 nan 0.000 0.444 148 E N 0.606 120.854 120.200 0.081 0.000 2.058 148 E HA -0.214 4.138 4.350 0.003 0.000 0.194 148 E C 1.809 178.445 176.600 0.060 0.000 0.997 148 E CA 1.346 57.780 56.400 0.055 0.000 0.801 148 E CB -0.107 29.622 29.700 0.049 0.000 0.746 148 E HN 0.397 nan 8.360 nan 0.000 0.450 149 L N -0.421 120.866 121.223 0.106 0.000 2.610 149 L HA 0.111 4.453 4.340 0.003 0.000 0.232 149 L C 1.416 178.354 176.870 0.113 0.000 1.149 149 L CA 0.521 55.452 54.840 0.152 0.000 0.872 149 L CB 0.051 42.236 42.059 0.210 0.000 0.992 149 L HN 0.509 nan 8.230 nan 0.000 0.447 150 G N -1.070 107.751 108.800 0.035 0.000 2.132 150 G HA2 -0.319 3.643 3.960 0.003 0.000 0.234 150 G HA3 -0.319 3.643 3.960 0.003 0.000 0.234 150 G C 0.154 174.875 174.900 -0.298 0.000 0.989 150 G CA -0.053 44.959 45.100 -0.148 0.000 0.676 150 G HN 0.384 nan 8.290 nan 0.000 0.522 151 Y N -0.603 119.666 120.300 -0.051 0.000 2.500 151 Y HA 0.392 4.943 4.550 0.002 0.000 0.246 151 Y C 1.451 177.400 175.900 0.082 0.000 1.146 151 Y CA -0.089 57.977 58.100 -0.056 0.000 1.230 151 Y CB 0.517 38.818 38.460 -0.265 0.000 1.214 151 Y HN 0.300 nan 8.280 nan 0.000 0.526 152 Q N 2.157 122.088 119.800 0.217 0.000 2.604 152 Q HA 0.339 4.681 4.340 0.003 0.000 0.307 152 Q C 0.326 176.395 176.000 0.115 0.000 1.208 152 Q CA 1.226 57.130 55.803 0.168 0.000 1.059 152 Q CB -0.736 28.051 28.738 0.082 0.000 1.127 152 Q HN 0.586 nan 8.270 nan 0.000 0.425 153 G N 0.000 108.885 108.800 0.141 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 153 G CA 0.000 45.143 45.100 0.071 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925