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 2wdq_1_C DATA FIRST_RESID 8 DATA SEQUENCE QRPVNLDLQT IRFPITAIAS ILHRVSGVIT FVAVGILLWL LGTSLSSPEG DATA SEQUENCE FEQASAIMGS FFVKFIMWGI LTALAYHVVV GIRHMMMDFG YLEETFEAGK DATA SEQUENCE RSAKISFVIT VVLSLLAGVL V 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.002 176.000 0.003 0.000 1.003 8 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 8 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 9 R N 2.790 123.292 120.500 0.003 0.000 2.491 9 R HA 0.336 4.675 4.340 -0.000 0.000 0.283 9 R C -1.819 174.484 176.300 0.004 0.000 1.072 9 R CA -0.955 55.147 56.100 0.003 0.000 1.048 9 R CB 0.133 30.434 30.300 0.003 0.000 0.983 9 R HN 0.459 nan 8.270 nan 0.000 0.450 10 P HA 0.080 nan 4.420 nan 0.000 0.272 10 P C -0.824 176.480 177.300 0.006 0.000 1.240 10 P CA -0.368 62.736 63.100 0.006 0.000 0.791 10 P CB 0.841 32.544 31.700 0.005 0.000 0.978 11 V N -1.263 118.656 119.914 0.008 0.000 2.876 11 V HA 0.538 4.658 4.120 -0.000 0.000 0.312 11 V C -0.614 175.486 176.094 0.011 0.000 1.085 11 V CA -1.098 61.207 62.300 0.009 0.000 0.945 11 V CB 1.863 33.693 31.823 0.011 0.000 1.017 11 V HN 0.553 nan 8.190 nan 0.000 0.428 12 N N 3.936 122.642 118.700 0.009 0.000 2.482 12 N HA 0.373 5.113 4.740 -0.000 0.000 0.242 12 N C -0.685 174.836 175.510 0.018 0.000 1.100 12 N CA -0.207 52.849 53.050 0.010 0.000 0.946 12 N CB 0.733 39.221 38.487 0.003 0.000 1.227 12 N HN 0.757 nan 8.380 nan 0.000 0.508 13 L N 2.859 124.097 121.223 0.025 0.000 3.186 13 L HA 0.352 4.692 4.340 -0.000 0.000 0.317 13 L C -0.725 176.175 176.870 0.049 0.000 1.296 13 L CA -0.305 54.560 54.840 0.041 0.000 0.870 13 L CB 0.187 42.270 42.059 0.040 0.000 1.302 13 L HN 0.432 nan 8.230 nan 0.000 0.590 14 D N 0.446 120.872 120.400 0.042 0.000 2.411 14 D HA 0.146 4.786 4.640 -0.000 0.000 0.225 14 D C 1.287 177.629 176.300 0.070 0.000 1.156 14 D CA -0.070 53.958 54.000 0.046 0.000 0.874 14 D CB 0.869 41.687 40.800 0.030 0.000 1.034 14 D HN 0.278 nan 8.370 nan 0.000 0.502 15 L N 2.803 124.089 121.223 0.106 0.000 2.265 15 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 15 L C 2.117 179.099 176.870 0.185 0.000 1.117 15 L CA 0.801 55.756 54.840 0.192 0.000 0.782 15 L CB -0.174 41.998 42.059 0.189 0.000 0.914 15 L HN 0.432 nan 8.230 nan 0.000 0.441 16 Q N -0.564 119.300 119.800 0.107 0.000 2.436 16 Q HA -0.107 4.233 4.340 -0.000 0.000 0.209 16 Q C 1.816 177.846 176.000 0.050 0.000 0.965 16 Q CA 1.602 57.455 55.803 0.084 0.000 0.910 16 Q CB -0.055 28.716 28.738 0.056 0.000 0.980 16 Q HN 0.592 nan 8.270 nan 0.000 0.491 17 T N -2.661 111.909 114.554 0.028 0.000 3.069 17 T HA 0.319 4.669 4.350 -0.000 0.000 0.252 17 T C 0.492 175.155 174.700 -0.061 0.000 1.053 17 T CA -0.189 61.906 62.100 -0.009 0.000 0.964 17 T CB 0.080 68.944 68.868 -0.007 0.000 1.005 17 T HN -0.035 nan 8.240 nan 0.000 0.532 18 I N 1.895 122.398 120.570 -0.113 0.000 2.474 18 I HA 0.494 4.664 4.170 -0.000 0.000 0.294 18 I C -0.128 175.691 176.117 -0.497 0.000 1.005 18 I CA -1.369 59.740 61.300 -0.319 0.000 1.113 18 I CB 1.711 39.449 38.000 -0.437 0.000 1.289 18 I HN -0.148 nan 8.210 nan 0.000 0.436 19 R N 4.817 125.058 120.500 -0.432 0.000 2.340 19 R HA 0.391 4.731 4.340 -0.000 0.000 0.300 19 R C -1.299 174.697 176.300 -0.506 0.000 1.069 19 R CA -0.210 55.700 56.100 -0.316 0.000 0.984 19 R CB 0.209 30.423 30.300 -0.143 0.000 1.003 19 R HN 0.296 nan 8.270 nan 0.000 0.459 20 F N 4.111 124.093 119.950 0.053 0.000 2.467 20 F HA 0.384 4.911 4.527 0.000 0.000 0.336 20 F C -1.289 174.570 175.800 0.098 0.000 1.123 20 F CA -2.264 55.778 58.000 0.069 0.000 0.964 20 F CB 1.099 40.139 39.000 0.066 0.000 1.136 20 F HN 0.352 nan 8.300 nan 0.000 0.447 21 P HA 0.204 nan 4.420 nan 0.000 0.274 21 P C 1.258 178.713 177.300 0.258 0.000 1.246 21 P CA -0.357 62.911 63.100 0.280 0.000 0.795 21 P CB 1.343 33.284 31.700 0.400 0.000 1.006 22 I N 0.588 121.277 120.570 0.198 0.000 2.315 22 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 22 I C 1.935 178.147 176.117 0.159 0.000 1.125 22 I CA 2.251 63.658 61.300 0.179 0.000 1.392 22 I CB -0.257 37.809 38.000 0.111 0.000 1.065 22 I HN 0.502 nan 8.210 nan 0.000 0.424 23 T N -1.163 113.465 114.554 0.122 0.000 2.833 23 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 23 T C 1.833 176.618 174.700 0.142 0.000 1.054 23 T CA 0.993 63.150 62.100 0.096 0.000 1.135 23 T CB -0.527 68.415 68.868 0.123 0.000 0.869 23 T HN 0.409 nan 8.240 nan 0.000 0.466 24 A N 1.588 124.521 122.820 0.188 0.000 1.930 24 A HA 0.213 4.533 4.320 -0.000 0.000 0.215 24 A C 2.361 180.012 177.584 0.111 0.000 1.176 24 A CA 0.727 52.858 52.037 0.156 0.000 0.632 24 A CB -0.481 18.658 19.000 0.231 0.000 0.819 24 A HN 0.452 nan 8.150 nan 0.000 0.445 25 I N 0.448 121.111 120.570 0.156 0.000 2.163 25 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 25 I C 2.957 179.213 176.117 0.231 0.000 1.085 25 I CA 1.558 62.945 61.300 0.145 0.000 1.347 25 I CB -1.733 36.382 38.000 0.193 0.000 1.044 25 I HN 0.351 nan 8.210 nan 0.000 0.408 26 A N 0.260 123.299 122.820 0.365 0.000 1.917 26 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 26 A C 2.662 180.471 177.584 0.375 0.000 1.182 26 A CA 2.562 54.894 52.037 0.492 0.000 0.633 26 A CB -0.922 18.233 19.000 0.257 0.000 0.819 26 A HN 0.453 nan 8.150 nan 0.000 0.448 27 S N -1.002 114.834 115.700 0.227 0.000 2.357 27 S HA -0.112 4.358 4.470 -0.000 0.000 0.221 27 S C 1.885 176.603 174.600 0.197 0.000 1.031 27 S CA 1.314 59.634 58.200 0.199 0.000 0.982 27 S CB -0.388 62.888 63.200 0.127 0.000 0.853 27 S HN 0.507 nan 8.310 nan 0.000 0.458 28 I N 1.547 122.180 120.570 0.105 0.000 2.394 28 I HA 0.038 4.208 4.170 -0.000 0.000 0.251 28 I C 1.815 177.958 176.117 0.044 0.000 1.136 28 I CA 1.176 62.500 61.300 0.040 0.000 1.425 28 I CB -0.318 37.645 38.000 -0.062 0.000 1.079 28 I HN 0.333 nan 8.210 nan 0.000 0.425 29 L N -0.532 120.721 121.223 0.049 0.000 2.141 29 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 29 L C 2.510 179.432 176.870 0.086 0.000 1.094 29 L CA 1.391 56.178 54.840 -0.089 0.000 0.763 29 L CB -0.852 40.981 42.059 -0.377 0.000 0.908 29 L HN 0.356 nan 8.230 nan 0.000 0.437 30 H N 0.282 119.531 119.070 0.299 0.000 2.387 30 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 30 H C 2.418 177.912 175.328 0.276 0.000 1.090 30 H CA 1.792 58.075 56.048 0.392 0.000 1.332 30 H CB 0.139 30.070 29.762 0.282 0.000 1.386 30 H HN 0.104 nan 8.280 nan 0.000 0.516 31 R N -0.288 120.312 120.500 0.167 0.000 2.066 31 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 31 R C 2.033 178.333 176.300 0.000 0.000 1.131 31 R CA 1.536 57.677 56.100 0.067 0.000 0.955 31 R CB -0.330 30.012 30.300 0.071 0.000 0.851 31 R HN 0.246 nan 8.270 nan 0.000 0.432 32 V N 1.248 121.156 119.914 -0.010 0.000 2.343 32 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 32 V C 2.451 178.506 176.094 -0.064 0.000 1.051 32 V CA 2.090 64.362 62.300 -0.046 0.000 1.036 32 V CB -0.441 31.338 31.823 -0.072 0.000 0.654 32 V HN 0.641 nan 8.190 nan 0.000 0.451 33 S N 0.823 116.491 115.700 -0.052 0.000 2.402 33 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 33 S C 2.080 176.594 174.600 -0.143 0.000 1.021 33 S CA 1.346 59.517 58.200 -0.049 0.000 0.974 33 S CB -0.814 62.442 63.200 0.093 0.000 0.800 33 S HN 0.541 nan 8.310 nan 0.000 0.484 34 G N 1.460 110.138 108.800 -0.204 0.000 2.418 34 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 34 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 34 G C 1.431 176.212 174.900 -0.199 0.000 1.158 34 G CA 0.970 45.794 45.100 -0.460 0.000 0.771 34 G HN 0.476 nan 8.290 nan 0.000 0.545 35 V N 1.239 121.100 119.914 -0.088 0.000 2.307 35 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 35 V C 2.795 178.918 176.094 0.049 0.000 1.045 35 V CA 1.511 63.815 62.300 0.006 0.000 1.024 35 V CB -0.435 31.386 31.823 -0.003 0.000 0.651 35 V HN 0.384 nan 8.190 nan 0.000 0.449 36 I N 0.194 120.749 120.570 -0.026 0.000 2.163 36 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 36 I C 2.547 178.626 176.117 -0.064 0.000 1.085 36 I CA 2.060 63.333 61.300 -0.045 0.000 1.347 36 I CB -0.763 37.191 38.000 -0.078 0.000 1.044 36 I HN 0.332 nan 8.210 nan 0.000 0.408 37 T N 1.074 115.572 114.554 -0.093 0.000 2.759 37 T HA -0.222 4.128 4.350 -0.000 0.000 0.269 37 T C 1.631 176.294 174.700 -0.063 0.000 1.042 37 T CA 1.483 63.518 62.100 -0.108 0.000 1.140 37 T CB -0.473 68.285 68.868 -0.185 0.000 0.864 37 T HN 0.341 nan 8.240 nan 0.000 0.455 38 F N 2.299 122.166 119.950 -0.138 0.000 2.069 38 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 38 F C 2.146 177.905 175.800 -0.068 0.000 1.113 38 F CA 0.982 58.924 58.000 -0.097 0.000 1.214 38 F CB -0.818 38.127 39.000 -0.091 0.000 0.978 38 F HN -0.049 nan 8.300 nan 0.000 0.474 39 V N 0.876 120.563 119.914 -0.379 0.000 2.358 39 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 39 V C 2.845 178.767 176.094 -0.286 0.000 1.047 39 V CA 1.683 63.725 62.300 -0.429 0.000 1.035 39 V CB -1.717 29.998 31.823 -0.179 0.000 0.658 39 V HN 0.532 nan 8.190 nan 0.000 0.452 40 A N -0.045 122.666 122.820 -0.183 0.000 1.940 40 A HA -0.180 4.139 4.320 -0.000 0.000 0.219 40 A C 2.416 179.930 177.584 -0.117 0.000 1.176 40 A CA 2.085 54.046 52.037 -0.127 0.000 0.631 40 A CB -0.736 18.202 19.000 -0.103 0.000 0.814 40 A HN 0.338 nan 8.150 nan 0.000 0.446 41 V N -0.056 119.773 119.914 -0.142 0.000 2.282 41 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 41 V C 2.819 178.858 176.094 -0.091 0.000 1.057 41 V CA 2.126 64.365 62.300 -0.102 0.000 1.032 41 V CB -1.486 30.281 31.823 -0.093 0.000 0.645 41 V HN 0.633 nan 8.190 nan 0.000 0.447 42 G N -0.220 108.486 108.800 -0.156 0.000 2.440 42 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 42 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 42 G C 1.544 176.441 174.900 -0.005 0.000 1.154 42 G CA 1.210 46.249 45.100 -0.101 0.000 0.767 42 G HN 0.513 nan 8.290 nan 0.000 0.552 43 I N 0.396 120.953 120.570 -0.022 0.000 2.202 43 I HA -0.117 4.053 4.170 -0.000 0.000 0.242 43 I C 2.707 178.910 176.117 0.143 0.000 1.091 43 I CA 0.661 62.004 61.300 0.071 0.000 1.368 43 I CB -0.313 37.692 38.000 0.008 0.000 1.058 43 I HN 0.112 nan 8.210 nan 0.000 0.410 44 L N 0.284 121.539 121.223 0.052 0.000 2.079 44 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 44 L C 2.555 179.448 176.870 0.039 0.000 1.081 44 L CA 1.342 56.205 54.840 0.037 0.000 0.752 44 L CB -0.558 41.501 42.059 -0.001 0.000 0.896 44 L HN 0.303 nan 8.230 nan 0.000 0.433 45 L N -1.619 119.633 121.223 0.048 0.000 2.056 45 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 45 L C 2.464 179.376 176.870 0.069 0.000 1.078 45 L CA 1.278 56.143 54.840 0.041 0.000 0.749 45 L CB -0.503 41.578 42.059 0.037 0.000 0.901 45 L HN 0.422 nan 8.230 nan 0.000 0.433 46 W N 0.671 121.947 121.300 -0.039 0.000 2.358 46 W HA -0.266 4.394 4.660 -0.000 0.000 0.303 46 W C 2.225 178.729 176.519 -0.025 0.000 1.208 46 W CA 1.388 58.715 57.345 -0.031 0.000 1.274 46 W CB -0.225 29.214 29.460 -0.036 0.000 1.138 46 W HN 0.021 nan 8.180 nan 0.000 0.515 47 L N 0.561 121.702 121.223 -0.137 0.000 2.056 47 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 47 L C 2.416 179.118 176.870 -0.280 0.000 1.078 47 L CA 1.943 56.575 54.840 -0.346 0.000 0.749 47 L CB -1.315 40.702 42.059 -0.070 0.000 0.901 47 L HN 0.196 nan 8.230 nan 0.000 0.433 48 L N -0.611 120.525 121.223 -0.145 0.000 2.093 48 L HA 0.044 4.384 4.340 -0.000 0.000 0.208 48 L C 2.296 179.097 176.870 -0.115 0.000 1.085 48 L CA 1.974 56.755 54.840 -0.098 0.000 0.755 48 L CB -1.344 40.689 42.059 -0.043 0.000 0.904 48 L HN 0.250 nan 8.230 nan 0.000 0.435 49 G N -1.567 107.147 108.800 -0.144 0.000 2.446 49 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 49 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 49 G C 1.440 176.231 174.900 -0.180 0.000 1.168 49 G CA 1.269 46.289 45.100 -0.133 0.000 0.771 49 G HN 0.432 nan 8.290 nan 0.000 0.551 50 T N 1.317 115.671 114.554 -0.334 0.000 2.777 50 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 50 T C 2.824 177.411 174.700 -0.188 0.000 1.040 50 T CA 1.875 63.774 62.100 -0.334 0.000 1.141 50 T CB -0.361 68.148 68.868 -0.598 0.000 0.868 50 T HN 0.532 nan 8.240 nan 0.000 0.444 51 S N 0.950 116.549 115.700 -0.169 0.000 2.507 51 S HA 0.111 4.581 4.470 -0.000 0.000 0.235 51 S C 1.713 176.368 174.600 0.091 0.000 0.988 51 S CA 0.547 58.725 58.200 -0.037 0.000 0.944 51 S CB -0.479 62.688 63.200 -0.055 0.000 0.762 51 S HN 0.454 nan 8.310 nan 0.000 0.526 52 L N 1.541 122.771 121.223 0.011 0.000 2.664 52 L HA 0.210 4.550 4.340 -0.000 0.000 0.233 52 L C 2.410 179.282 176.870 0.002 0.000 1.113 52 L CA 0.575 55.427 54.840 0.020 0.000 0.896 52 L CB -0.076 41.983 42.059 0.000 0.000 1.163 52 L HN 0.458 nan 8.230 nan 0.000 0.497 53 S N -0.833 114.859 115.700 -0.012 0.000 2.453 53 S HA 0.023 4.493 4.470 -0.000 0.000 0.231 53 S C 0.780 175.379 174.600 -0.001 0.000 1.005 53 S CA 0.388 58.579 58.200 -0.014 0.000 0.949 53 S CB -0.082 63.100 63.200 -0.029 0.000 0.774 53 S HN 0.468 nan 8.310 nan 0.000 0.510 54 S N -1.113 114.595 115.700 0.013 0.000 2.688 54 S HA 0.373 4.843 4.470 -0.000 0.000 0.266 54 S C -3.055 171.570 174.600 0.041 0.000 1.061 54 S CA -0.896 57.313 58.200 0.015 0.000 0.844 54 S CB 0.439 63.645 63.200 0.010 0.000 1.103 54 S HN -0.023 nan 8.310 nan 0.000 0.471 55 P HA -0.084 nan 4.420 nan 0.000 0.216 55 P C 1.306 178.665 177.300 0.098 0.000 1.150 55 P CA 1.651 64.776 63.100 0.042 0.000 0.843 55 P CB 0.077 31.784 31.700 0.011 0.000 0.787 56 E N -0.662 119.575 120.200 0.062 0.000 2.112 56 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 56 E C 2.184 178.811 176.600 0.045 0.000 0.979 56 E CA 0.964 57.396 56.400 0.053 0.000 0.814 56 E CB -0.791 28.927 29.700 0.029 0.000 0.762 56 E HN 0.124 nan 8.360 nan 0.000 0.460 57 G N 0.660 109.481 108.800 0.035 0.000 2.442 57 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 57 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 57 G C 1.339 176.244 174.900 0.009 0.000 1.141 57 G CA 0.698 45.796 45.100 -0.004 0.000 0.763 57 G HN 0.367 nan 8.290 nan 0.000 0.554 58 F N 1.185 121.100 119.950 -0.059 0.000 2.163 58 F HA 0.083 4.610 4.527 -0.000 0.000 0.297 58 F C 2.663 178.438 175.800 -0.041 0.000 1.094 58 F CA 1.720 59.688 58.000 -0.054 0.000 1.290 58 F CB -0.009 38.967 39.000 -0.040 0.000 1.017 58 F HN 0.203 nan 8.300 nan 0.000 0.483 59 E N -0.253 120.023 120.200 0.127 0.000 2.153 59 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 59 E C 2.137 178.688 176.600 -0.082 0.000 0.988 59 E CA 1.312 57.731 56.400 0.032 0.000 0.811 59 E CB -0.267 29.484 29.700 0.086 0.000 0.746 59 E HN 0.587 nan 8.360 nan 0.000 0.466 60 Q N 0.322 120.078 119.800 -0.074 0.000 2.123 60 Q HA -0.120 4.220 4.340 -0.000 0.000 0.199 60 Q C 2.092 178.009 176.000 -0.139 0.000 0.966 60 Q CA 1.170 56.926 55.803 -0.078 0.000 0.845 60 Q CB -0.048 28.658 28.738 -0.054 0.000 0.907 60 Q HN 0.215 nan 8.270 nan 0.000 0.439 61 A N 0.075 122.755 122.820 -0.234 0.000 1.933 61 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 61 A C 2.218 179.642 177.584 -0.267 0.000 1.175 61 A CA 1.703 53.573 52.037 -0.279 0.000 0.628 61 A CB -0.533 18.254 19.000 -0.355 0.000 0.814 61 A HN 0.415 nan 8.150 nan 0.000 0.444 62 S N -0.179 115.311 115.700 -0.350 0.000 2.383 62 S HA -0.000 4.470 4.470 -0.000 0.000 0.227 62 S C 2.251 176.783 174.600 -0.113 0.000 1.026 62 S CA 1.075 59.121 58.200 -0.257 0.000 0.981 62 S CB -0.361 62.679 63.200 -0.266 0.000 0.818 62 S HN 0.784 nan 8.310 nan 0.000 0.472 63 A N 1.327 124.096 122.820 -0.084 0.000 1.929 63 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 63 A C 2.031 179.615 177.584 0.001 0.000 1.176 63 A CA 0.877 52.900 52.037 -0.024 0.000 0.628 63 A CB -0.597 18.397 19.000 -0.010 0.000 0.816 63 A HN 0.468 nan 8.150 nan 0.000 0.444 64 I N -0.632 119.932 120.570 -0.010 0.000 2.226 64 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 64 I C 2.345 178.481 176.117 0.032 0.000 1.100 64 I CA 1.123 62.444 61.300 0.034 0.000 1.374 64 I CB -0.242 37.785 38.000 0.044 0.000 1.057 64 I HN 0.254 nan 8.210 nan 0.000 0.413 65 M N 0.174 119.768 119.600 -0.011 0.000 2.476 65 M HA -0.024 4.456 4.480 -0.000 0.000 0.262 65 M C 2.234 178.549 176.300 0.026 0.000 1.079 65 M CA 1.074 56.372 55.300 -0.002 0.000 1.104 65 M CB -1.440 31.136 32.600 -0.041 0.000 1.409 65 M HN 0.283 nan 8.290 nan 0.000 0.467 66 G N -0.402 108.414 108.800 0.027 0.000 2.421 66 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.217 66 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.217 66 G C 0.847 175.802 174.900 0.092 0.000 1.143 66 G CA 0.392 45.522 45.100 0.050 0.000 0.784 66 G HN 0.504 nan 8.290 nan 0.000 0.541 67 S N -0.251 115.509 115.700 0.099 0.000 2.552 67 S HA 0.049 4.519 4.470 -0.000 0.000 0.289 67 S C 1.122 175.836 174.600 0.190 0.000 1.304 67 S CA -0.417 57.870 58.200 0.145 0.000 1.063 67 S CB 0.264 63.547 63.200 0.139 0.000 0.848 67 S HN 0.328 nan 8.310 nan 0.000 0.499 68 F N 6.317 126.333 119.950 0.109 0.000 2.186 68 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 68 F C 1.400 177.309 175.800 0.182 0.000 1.090 68 F CA 1.331 59.401 58.000 0.117 0.000 1.307 68 F CB -0.707 38.347 39.000 0.089 0.000 1.019 68 F HN 0.765 nan 8.300 nan 0.000 0.489 69 F N 0.689 120.423 119.950 -0.361 0.000 2.126 69 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 69 F C 2.124 177.827 175.800 -0.163 0.000 1.096 69 F CA 1.841 59.598 58.000 -0.405 0.000 1.255 69 F CB -0.866 38.020 39.000 -0.191 0.000 0.997 69 F HN -0.132 nan 8.300 nan 0.000 0.479 70 V N 0.356 120.214 119.914 -0.093 0.000 2.515 70 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 70 V C 2.309 178.355 176.094 -0.080 0.000 1.058 70 V CA 1.904 64.142 62.300 -0.104 0.000 1.064 70 V CB -0.627 31.213 31.823 0.029 0.000 0.675 70 V HN 0.268 nan 8.190 nan 0.000 0.461 71 K N -0.609 119.772 120.400 -0.031 0.000 2.097 71 K HA -0.183 4.136 4.320 -0.000 0.000 0.206 71 K C 2.056 178.672 176.600 0.028 0.000 1.049 71 K CA 1.812 58.118 56.287 0.031 0.000 0.933 71 K CB -0.311 32.256 32.500 0.112 0.000 0.717 71 K HN 0.467 nan 8.250 nan 0.000 0.442 72 F N 1.753 121.561 119.950 -0.237 0.000 2.084 72 F HA -0.161 4.366 4.527 -0.000 0.000 0.296 72 F C 1.908 177.669 175.800 -0.065 0.000 1.111 72 F CA 1.307 59.198 58.000 -0.181 0.000 1.224 72 F CB -0.090 38.659 39.000 -0.418 0.000 0.991 72 F HN -0.115 nan 8.300 nan 0.000 0.471 73 I N -0.147 120.382 120.570 -0.069 0.000 2.127 73 I HA -0.353 3.817 4.170 -0.000 0.000 0.241 73 I C 2.465 178.511 176.117 -0.117 0.000 1.075 73 I CA 1.826 63.048 61.300 -0.131 0.000 1.334 73 I CB -0.494 37.365 38.000 -0.233 0.000 1.040 73 I HN 0.306 nan 8.210 nan 0.000 0.405 74 M N 0.284 119.842 119.600 -0.070 0.000 2.149 74 M HA -0.261 4.219 4.480 -0.000 0.000 0.261 74 M C 2.006 178.286 176.300 -0.034 0.000 1.064 74 M CA 1.819 57.094 55.300 -0.041 0.000 1.102 74 M CB -0.716 31.881 32.600 -0.005 0.000 1.369 74 M HN 0.388 nan 8.290 nan 0.000 0.408 75 W N 0.200 121.379 121.300 -0.202 0.000 2.363 75 W HA 0.036 4.696 4.660 -0.000 0.000 0.296 75 W C 1.949 178.316 176.519 -0.253 0.000 1.212 75 W CA 2.080 59.297 57.345 -0.214 0.000 1.260 75 W CB -0.885 28.425 29.460 -0.250 0.000 1.131 75 W HN 0.262 nan 8.180 nan 0.000 0.530 76 G N 0.861 109.415 108.800 -0.411 0.000 2.402 76 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 76 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 76 G C 1.533 176.160 174.900 -0.455 0.000 1.162 76 G CA 1.367 46.099 45.100 -0.614 0.000 0.777 76 G HN 0.356 nan 8.290 nan 0.000 0.539 77 I N 0.395 120.794 120.570 -0.285 0.000 2.163 77 I HA -0.156 4.014 4.170 -0.000 0.000 0.243 77 I C 2.708 178.698 176.117 -0.213 0.000 1.085 77 I CA 0.825 62.003 61.300 -0.203 0.000 1.347 77 I CB -0.183 37.737 38.000 -0.133 0.000 1.044 77 I HN 0.129 nan 8.210 nan 0.000 0.408 78 L N -0.230 120.850 121.223 -0.238 0.000 2.093 78 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 78 L C 2.594 179.312 176.870 -0.254 0.000 1.085 78 L CA 1.351 56.072 54.840 -0.198 0.000 0.755 78 L CB -0.874 41.097 42.059 -0.147 0.000 0.904 78 L HN 0.258 nan 8.230 nan 0.000 0.435 79 T N -0.019 114.253 114.554 -0.469 0.000 2.674 79 T HA -0.166 4.184 4.350 -0.000 0.000 0.265 79 T C 2.051 176.617 174.700 -0.224 0.000 1.039 79 T CA 1.381 63.206 62.100 -0.457 0.000 1.150 79 T CB -0.247 68.084 68.868 -0.894 0.000 0.864 79 T HN 0.438 nan 8.240 nan 0.000 0.427 80 A N 1.197 123.875 122.820 -0.237 0.000 1.908 80 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 80 A C 2.252 179.843 177.584 0.011 0.000 1.181 80 A CA 1.432 53.406 52.037 -0.105 0.000 0.627 80 A CB -0.846 18.067 19.000 -0.145 0.000 0.818 80 A HN 0.406 nan 8.150 nan 0.000 0.445 81 L N -0.301 120.898 121.223 -0.039 0.000 1.994 81 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 81 L C 2.733 179.644 176.870 0.068 0.000 1.071 81 L CA 2.266 57.115 54.840 0.015 0.000 0.745 81 L CB -0.862 41.181 42.059 -0.027 0.000 0.892 81 L HN 0.347 nan 8.230 nan 0.000 0.431 82 A N -1.298 121.535 122.820 0.021 0.000 1.883 82 A HA -0.329 3.991 4.320 -0.000 0.000 0.217 82 A C 2.339 179.964 177.584 0.067 0.000 1.186 82 A CA 2.106 54.159 52.037 0.028 0.000 0.624 82 A CB -1.383 17.614 19.000 -0.005 0.000 0.822 82 A HN 0.651 nan 8.150 nan 0.000 0.444 83 Y N -0.429 119.875 120.300 0.008 0.000 2.097 83 Y HA -0.322 4.228 4.550 -0.000 0.000 0.282 83 Y C 2.466 178.442 175.900 0.127 0.000 1.152 83 Y CA 2.623 60.759 58.100 0.059 0.000 1.136 83 Y CB -0.567 37.910 38.460 0.029 0.000 0.975 83 Y HN 0.593 nan 8.280 nan 0.000 0.498 84 H N -0.794 118.411 119.070 0.225 0.000 2.387 84 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 84 H C 2.057 177.463 175.328 0.129 0.000 1.099 84 H CA 2.291 58.424 56.048 0.140 0.000 1.315 84 H CB -0.376 29.380 29.762 -0.010 0.000 1.380 84 H HN 0.260 nan 8.280 nan 0.000 0.513 85 V N -0.657 119.319 119.914 0.103 0.000 2.270 85 V HA -0.221 3.898 4.120 -0.000 0.000 0.245 85 V C 2.527 178.587 176.094 -0.057 0.000 1.043 85 V CA 1.474 63.791 62.300 0.027 0.000 1.014 85 V CB -0.562 31.287 31.823 0.043 0.000 0.645 85 V HN 0.317 nan 8.190 nan 0.000 0.447 86 V N -0.180 119.677 119.914 -0.095 0.000 2.255 86 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 86 V C 2.386 178.352 176.094 -0.213 0.000 1.051 86 V CA 2.070 64.282 62.300 -0.146 0.000 1.018 86 V CB -0.509 31.218 31.823 -0.160 0.000 0.641 86 V HN 0.410 nan 8.190 nan 0.000 0.445 87 V N 0.693 120.419 119.914 -0.312 0.000 2.667 87 V HA -0.057 4.063 4.120 -0.000 0.000 0.252 87 V C 2.537 178.426 176.094 -0.342 0.000 1.065 87 V CA 1.686 63.782 62.300 -0.341 0.000 1.083 87 V CB -0.987 30.584 31.823 -0.420 0.000 0.692 87 V HN 0.613 nan 8.190 nan 0.000 0.468 88 G N 0.109 108.756 108.800 -0.255 0.000 2.418 88 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 88 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 88 G C 1.564 176.365 174.900 -0.165 0.000 1.158 88 G CA 0.864 45.820 45.100 -0.240 0.000 0.771 88 G HN 0.475 nan 8.290 nan 0.000 0.545 89 I N 0.320 120.810 120.570 -0.133 0.000 2.226 89 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 89 I C 2.839 178.878 176.117 -0.131 0.000 1.100 89 I CA 1.241 62.474 61.300 -0.111 0.000 1.374 89 I CB -0.255 37.695 38.000 -0.084 0.000 1.057 89 I HN 0.164 nan 8.210 nan 0.000 0.413 90 R N 0.299 120.707 120.500 -0.153 0.000 2.096 90 R HA -0.269 4.071 4.340 -0.000 0.000 0.240 90 R C 2.582 178.780 176.300 -0.170 0.000 1.139 90 R CA 1.851 57.853 56.100 -0.164 0.000 0.952 90 R CB -0.573 29.606 30.300 -0.201 0.000 0.854 90 R HN 0.392 nan 8.270 nan 0.000 0.436 91 H N 0.466 119.372 119.070 -0.273 0.000 2.319 91 H HA -0.143 4.413 4.556 0.000 0.000 0.297 91 H C 2.113 177.264 175.328 -0.295 0.000 1.097 91 H CA 2.412 58.297 56.048 -0.271 0.000 1.285 91 H CB -0.163 29.405 29.762 -0.323 0.000 1.368 91 H HN 0.302 nan 8.280 nan 0.000 0.495 92 M N -0.606 118.884 119.600 -0.184 0.000 2.296 92 M HA -0.148 4.332 4.480 -0.000 0.000 0.265 92 M C 2.564 178.502 176.300 -0.604 0.000 1.064 92 M CA 1.093 56.084 55.300 -0.514 0.000 1.109 92 M CB -0.056 32.240 32.600 -0.506 0.000 1.396 92 M HN 0.215 nan 8.290 nan 0.000 0.430 93 M N -0.756 118.695 119.600 -0.248 0.000 2.175 93 M HA -0.188 4.292 4.480 -0.000 0.000 0.264 93 M C 2.194 178.442 176.300 -0.086 0.000 1.063 93 M CA 1.561 56.832 55.300 -0.048 0.000 1.119 93 M CB -0.320 32.298 32.600 0.031 0.000 1.377 93 M HN 0.308 nan 8.290 nan 0.000 0.415 94 M N 0.120 119.635 119.600 -0.142 0.000 2.077 94 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 94 M C 1.536 177.773 176.300 -0.104 0.000 1.070 94 M CA 1.455 56.683 55.300 -0.121 0.000 1.125 94 M CB -0.575 31.928 32.600 -0.162 0.000 1.339 94 M HN 0.159 nan 8.290 nan 0.000 0.409 95 D N 0.190 120.501 120.400 -0.149 0.000 2.158 95 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 95 D C 1.331 177.737 176.300 0.176 0.000 0.995 95 D CA 1.428 55.402 54.000 -0.042 0.000 0.846 95 D CB -0.183 40.550 40.800 -0.111 0.000 0.941 95 D HN 0.315 nan 8.370 nan 0.000 0.456 96 F N -0.821 119.062 119.950 -0.112 0.000 2.664 96 F HA 0.369 4.896 4.527 -0.000 0.000 0.303 96 F C 1.931 177.479 175.800 -0.419 0.000 1.092 96 F CA -0.237 57.616 58.000 -0.245 0.000 1.305 96 F CB -0.097 38.739 39.000 -0.273 0.000 1.054 96 F HN 0.006 nan 8.300 nan 0.000 0.565 97 G N -0.608 108.116 108.800 -0.127 0.000 2.157 97 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.248 97 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.248 97 G C 0.879 175.679 174.900 -0.166 0.000 0.979 97 G CA 0.385 45.392 45.100 -0.155 0.000 0.650 97 G HN 0.336 nan 8.290 nan 0.000 0.529 98 Y N -0.209 120.115 120.300 0.040 0.000 2.314 98 Y HA 0.397 4.947 4.550 -0.000 0.000 0.293 98 Y C 1.924 177.811 175.900 -0.022 0.000 1.129 98 Y CA 0.703 58.809 58.100 0.010 0.000 1.201 98 Y CB 0.082 38.548 38.460 0.010 0.000 0.999 98 Y HN 0.306 nan 8.280 nan 0.000 0.541 99 L N 0.355 121.627 121.223 0.082 0.000 2.334 99 L HA 0.331 4.671 4.340 -0.000 0.000 0.276 99 L C -0.060 176.801 176.870 -0.014 0.000 1.014 99 L CA -0.895 53.953 54.840 0.014 0.000 0.815 99 L CB 2.042 44.082 42.059 -0.031 0.000 1.268 99 L HN -0.023 nan 8.230 nan 0.000 0.428 100 E N 1.092 121.281 120.200 -0.018 0.000 2.390 100 E HA 0.066 4.416 4.350 -0.000 0.000 0.261 100 E C -0.514 176.066 176.600 -0.032 0.000 1.076 100 E CA -0.106 56.282 56.400 -0.020 0.000 0.905 100 E CB 0.745 30.437 29.700 -0.014 0.000 0.984 100 E HN 0.478 nan 8.360 nan 0.000 0.427 101 E N 1.268 121.455 120.200 -0.022 0.000 2.434 101 E HA 0.055 4.405 4.350 -0.000 0.000 0.243 101 E C -0.486 176.120 176.600 0.010 0.000 1.250 101 E CA -0.204 56.184 56.400 -0.020 0.000 1.568 101 E CB 0.251 29.938 29.700 -0.021 0.000 1.435 101 E HN 0.408 nan 8.360 nan 0.000 0.432 102 T N -3.022 111.541 114.554 0.015 0.000 2.944 102 T HA 0.198 4.548 4.350 -0.000 0.000 0.284 102 T C 0.711 175.469 174.700 0.097 0.000 1.010 102 T CA -0.807 61.326 62.100 0.055 0.000 1.025 102 T CB 1.092 69.983 68.868 0.038 0.000 1.079 102 T HN 0.041 nan 8.240 nan 0.000 0.516 103 F N 1.352 121.286 119.950 -0.027 0.000 2.102 103 F HA -0.004 4.523 4.527 -0.000 0.000 0.298 103 F C 2.304 178.087 175.800 -0.029 0.000 1.105 103 F CA 1.619 59.604 58.000 -0.026 0.000 1.239 103 F CB -0.513 38.477 39.000 -0.015 0.000 0.991 103 F HN 0.639 nan 8.300 nan 0.000 0.474 104 E N 0.586 120.738 120.200 -0.082 0.000 2.049 104 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 104 E C 2.437 178.930 176.600 -0.178 0.000 1.007 104 E CA 1.440 57.737 56.400 -0.171 0.000 0.809 104 E CB -1.118 28.546 29.700 -0.060 0.000 0.749 104 E HN 0.446 nan 8.360 nan 0.000 0.450 105 A N 1.043 123.798 122.820 -0.108 0.000 1.940 105 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 105 A C 2.500 179.996 177.584 -0.147 0.000 1.176 105 A CA 2.087 54.060 52.037 -0.106 0.000 0.631 105 A CB -1.098 17.863 19.000 -0.065 0.000 0.814 105 A HN 0.348 nan 8.150 nan 0.000 0.446 106 G N -0.348 108.357 108.800 -0.158 0.000 2.421 106 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 106 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 106 G C 1.687 176.437 174.900 -0.250 0.000 1.171 106 G CA 1.109 46.105 45.100 -0.173 0.000 0.775 106 G HN 0.565 nan 8.290 nan 0.000 0.543 107 K N -0.115 120.062 120.400 -0.371 0.000 1.991 107 K HA -0.081 4.239 4.320 -0.000 0.000 0.212 107 K C 2.642 179.082 176.600 -0.266 0.000 1.049 107 K CA 1.191 57.259 56.287 -0.365 0.000 0.932 107 K CB -0.220 31.998 32.500 -0.469 0.000 0.717 107 K HN 0.118 nan 8.250 nan 0.000 0.441 108 R N 0.857 121.223 120.500 -0.224 0.000 2.094 108 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 108 R C 2.597 178.786 176.300 -0.184 0.000 1.137 108 R CA 2.252 58.249 56.100 -0.171 0.000 0.943 108 R CB -0.252 29.970 30.300 -0.131 0.000 0.850 108 R HN 0.317 nan 8.270 nan 0.000 0.433 109 S N -0.275 115.313 115.700 -0.187 0.000 2.402 109 S HA -0.061 4.409 4.470 -0.000 0.000 0.229 109 S C 2.098 176.536 174.600 -0.269 0.000 1.021 109 S CA 0.868 58.953 58.200 -0.191 0.000 0.974 109 S CB -0.118 62.983 63.200 -0.165 0.000 0.800 109 S HN 0.422 nan 8.310 nan 0.000 0.484 110 A N 2.484 125.103 122.820 -0.334 0.000 1.877 110 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 110 A C 2.282 179.381 177.584 -0.809 0.000 1.186 110 A CA 1.551 53.265 52.037 -0.538 0.000 0.620 110 A CB -0.613 18.098 19.000 -0.482 0.000 0.822 110 A HN 0.577 nan 8.150 nan 0.000 0.443 111 K N -0.438 119.643 120.400 -0.533 0.000 2.026 111 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 111 K C 1.844 178.318 176.600 -0.209 0.000 1.048 111 K CA 1.650 57.721 56.287 -0.360 0.000 0.929 111 K CB -0.439 31.965 32.500 -0.160 0.000 0.713 111 K HN 0.531 nan 8.250 nan 0.000 0.439 112 I N 1.051 121.515 120.570 -0.177 0.000 2.264 112 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 112 I C 2.240 178.299 176.117 -0.097 0.000 1.111 112 I CA 1.068 62.305 61.300 -0.104 0.000 1.382 112 I CB -0.261 37.679 38.000 -0.101 0.000 1.060 112 I HN 0.082 nan 8.210 nan 0.000 0.418 113 S N 0.510 116.100 115.700 -0.183 0.000 2.382 113 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 113 S C 1.792 176.420 174.600 0.046 0.000 1.027 113 S CA 1.287 59.399 58.200 -0.147 0.000 0.991 113 S CB -0.266 62.779 63.200 -0.259 0.000 0.823 113 S HN 0.273 nan 8.310 nan 0.000 0.469 114 F N 1.249 121.201 119.950 0.003 0.000 2.146 114 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 114 F C 2.440 178.269 175.800 0.048 0.000 1.096 114 F CA -0.256 57.786 58.000 0.069 0.000 1.275 114 F CB -1.498 37.554 39.000 0.087 0.000 1.008 114 F HN 0.006 nan 8.300 nan 0.000 0.480 115 V N 0.740 120.779 119.914 0.209 0.000 2.255 115 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 115 V C 2.479 178.627 176.094 0.091 0.000 1.051 115 V CA 1.827 64.201 62.300 0.123 0.000 1.018 115 V CB -0.704 31.160 31.823 0.068 0.000 0.641 115 V HN 0.246 nan 8.190 nan 0.000 0.445 116 I N -0.060 120.545 120.570 0.058 0.000 2.264 116 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 116 I C 2.459 178.607 176.117 0.051 0.000 1.111 116 I CA 1.891 63.211 61.300 0.034 0.000 1.382 116 I CB -0.683 37.315 38.000 -0.004 0.000 1.060 116 I HN 0.339 nan 8.210 nan 0.000 0.418 117 T N 0.262 114.867 114.554 0.085 0.000 2.857 117 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 117 T C 2.049 176.810 174.700 0.101 0.000 1.048 117 T CA 0.978 63.139 62.100 0.102 0.000 1.139 117 T CB -0.178 68.808 68.868 0.196 0.000 0.874 117 T HN 0.097 nan 8.240 nan 0.000 0.455 118 V N 1.352 121.336 119.914 0.117 0.000 2.287 118 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 118 V C 2.655 178.809 176.094 0.099 0.000 1.053 118 V CA 1.436 63.802 62.300 0.110 0.000 1.027 118 V CB -0.694 31.194 31.823 0.109 0.000 0.646 118 V HN 0.306 nan 8.190 nan 0.000 0.447 119 V N -0.251 119.711 119.914 0.079 0.000 2.252 119 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 119 V C 2.298 178.431 176.094 0.065 0.000 1.056 119 V CA 2.283 64.622 62.300 0.066 0.000 1.022 119 V CB -0.588 31.263 31.823 0.047 0.000 0.641 119 V HN 0.459 nan 8.190 nan 0.000 0.445 120 L N -0.161 121.093 121.223 0.053 0.000 2.191 120 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 120 L C 2.608 179.506 176.870 0.046 0.000 1.103 120 L CA 1.609 56.473 54.840 0.040 0.000 0.769 120 L CB -0.478 41.594 42.059 0.020 0.000 0.908 120 L HN 0.383 nan 8.230 nan 0.000 0.438 121 S N -0.296 115.443 115.700 0.065 0.000 2.414 121 S HA -0.024 4.446 4.470 -0.000 0.000 0.227 121 S C 1.916 176.688 174.600 0.286 0.000 1.022 121 S CA 0.617 58.874 58.200 0.096 0.000 0.958 121 S CB 0.028 63.277 63.200 0.081 0.000 0.797 121 S HN 0.308 nan 8.310 nan 0.000 0.493 122 L N 0.821 122.165 121.223 0.202 0.000 2.072 122 L HA 0.027 4.367 4.340 -0.000 0.000 0.205 122 L C 2.333 179.283 176.870 0.134 0.000 1.079 122 L CA 0.905 55.848 54.840 0.171 0.000 0.752 122 L CB -0.511 41.615 42.059 0.110 0.000 0.906 122 L HN 0.308 nan 8.230 nan 0.000 0.436 123 L N -0.196 121.088 121.223 0.101 0.000 2.127 123 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 123 L C 2.806 179.731 176.870 0.092 0.000 1.089 123 L CA 1.100 55.986 54.840 0.077 0.000 0.757 123 L CB -0.672 41.419 42.059 0.053 0.000 0.899 123 L HN 0.262 nan 8.230 nan 0.000 0.434 124 A N 0.098 122.988 122.820 0.117 0.000 1.929 124 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 124 A C 2.403 180.124 177.584 0.228 0.000 1.176 124 A CA 1.403 53.517 52.037 0.128 0.000 0.628 124 A CB -1.020 18.015 19.000 0.058 0.000 0.816 124 A HN 0.421 nan 8.150 nan 0.000 0.444 125 G N -0.252 108.734 108.800 0.310 0.000 2.433 125 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 125 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 125 G C 1.546 176.507 174.900 0.102 0.000 1.186 125 G CA 1.282 46.503 45.100 0.202 0.000 0.779 125 G HN 0.277 nan 8.290 nan 0.000 0.543 126 V N 1.138 121.103 119.914 0.085 0.000 2.231 126 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 126 V C 2.718 178.847 176.094 0.058 0.000 1.054 126 V CA 1.881 64.216 62.300 0.058 0.000 1.015 126 V CB -0.597 31.256 31.823 0.051 0.000 0.638 126 V HN 0.409 nan 8.190 nan 0.000 0.444 127 L N -0.667 120.595 121.223 0.064 0.000 2.450 127 L HA -0.090 4.250 4.340 -0.000 0.000 0.225 127 L C 0.728 177.632 176.870 0.056 0.000 1.145 127 L CA 0.893 55.766 54.840 0.054 0.000 0.801 127 L CB 0.067 42.156 42.059 0.050 0.000 0.924 127 L HN 0.153 nan 8.230 nan 0.000 0.447 128 V N 0.000 119.956 119.914 0.070 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.341 62.300 0.069 0.000 1.235 128 V CB 0.000 31.881 31.823 0.096 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556