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 1axm_1_E DATA FIRST_RESID 10 DATA SEQUENCE KPKLLYCSNG GHFLRILPDG TVDGTRDRSD QHIQLQLSAE SVGEVYIKST DATA SEQUENCE ETGQYLAXDT DGLLYGSQTP NEECLFLERL EENHYNTYIS KKHAEKNWFV DATA SEQUENCE GLKKNGSCKR GPRTHYGQKA ILFLPLPVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.606 176.600 0.010 0.000 0.988 10 K CA 0.000 56.294 56.287 0.011 0.000 0.838 10 K CB 0.000 32.507 32.500 0.011 0.000 1.064 11 P HA 0.011 nan 4.420 nan 0.000 0.263 11 P C -0.953 176.347 177.300 0.000 0.000 1.195 11 P CA 0.812 63.908 63.100 -0.007 0.000 0.762 11 P CB 0.610 32.296 31.700 -0.024 0.000 0.799 12 K N 2.096 122.503 120.400 0.011 0.000 2.288 12 K HA 0.688 5.008 4.320 -0.000 0.000 0.234 12 K C -0.516 176.110 176.600 0.044 0.000 1.037 12 K CA -1.046 55.261 56.287 0.033 0.000 0.914 12 K CB 0.639 33.171 32.500 0.054 0.000 1.197 12 K HN 0.178 nan 8.250 nan 0.000 0.471 13 L N 1.274 122.559 121.223 0.103 0.000 2.365 13 L HA 0.423 4.763 4.340 -0.000 0.000 0.273 13 L C -1.145 175.881 176.870 0.261 0.000 1.000 13 L CA -0.342 54.616 54.840 0.196 0.000 0.819 13 L CB 1.598 43.832 42.059 0.292 0.000 1.284 13 L HN 0.420 nan 8.230 nan 0.000 0.418 14 L N 3.601 124.983 121.223 0.265 0.000 2.283 14 L HA 0.337 4.677 4.340 -0.000 0.000 0.281 14 L C -1.140 175.993 176.870 0.440 0.000 1.033 14 L CA -0.647 54.350 54.840 0.263 0.000 0.848 14 L CB 0.591 42.604 42.059 -0.076 0.000 1.226 14 L HN 0.498 nan 8.230 nan 0.000 0.429 15 Y N 3.653 124.099 120.300 0.243 0.000 2.425 15 Y HA 0.191 4.741 4.550 -0.000 0.000 0.347 15 Y C 0.245 176.194 175.900 0.081 0.000 0.976 15 Y CA -0.443 57.645 58.100 -0.019 0.000 1.190 15 Y CB 0.949 39.291 38.460 -0.196 0.000 1.136 15 Y HN 0.619 nan 8.280 nan 0.000 0.517 16 C N 6.631 125.752 119.300 -0.298 0.000 2.555 16 C HA 0.184 4.644 4.460 -0.000 0.000 0.385 16 C C 1.774 176.383 174.990 -0.635 0.000 1.296 16 C CA 0.469 59.189 59.018 -0.498 0.000 1.757 16 C CB -1.330 26.164 27.740 -0.411 0.000 2.445 16 C HN 1.075 nan 8.230 nan 0.000 0.571 17 S N 4.181 119.685 115.700 -0.327 0.000 2.382 17 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 17 S C 0.892 175.326 174.600 -0.276 0.000 1.027 17 S CA 0.971 59.061 58.200 -0.183 0.000 0.991 17 S CB -0.511 62.754 63.200 0.108 0.000 0.823 17 S HN 0.881 nan 8.310 nan 0.000 0.469 18 N N 2.082 120.594 118.700 -0.314 0.000 2.406 18 N HA 0.331 5.071 4.740 -0.000 0.000 0.269 18 N C 1.031 176.321 175.510 -0.366 0.000 1.210 18 N CA 0.987 53.868 53.050 -0.282 0.000 0.966 18 N CB -0.305 38.030 38.487 -0.253 0.000 1.293 18 N HN 0.599 nan 8.380 nan 0.000 0.491 19 G N 2.249 110.835 108.800 -0.356 0.000 2.241 19 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 19 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 19 G C 0.668 175.172 174.900 -0.659 0.000 0.998 19 G CA 0.187 44.978 45.100 -0.515 0.000 0.621 19 G HN 1.489 nan 8.290 nan 0.000 0.519 20 G N -0.062 108.356 108.800 -0.636 0.000 2.351 20 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.297 20 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.297 20 G C 0.003 174.560 174.900 -0.572 0.000 1.054 20 G CA 1.273 45.926 45.100 -0.745 0.000 1.123 20 G HN 1.321 nan 8.290 nan 0.000 0.512 21 H N -1.859 116.830 119.070 -0.636 0.000 2.771 21 H HA 0.742 5.298 4.556 -0.000 0.000 0.344 21 H C -0.502 174.588 175.328 -0.396 0.000 1.260 21 H CA -1.169 54.689 56.048 -0.318 0.000 1.276 21 H CB 1.323 31.028 29.762 -0.094 0.000 1.881 21 H HN 0.142 nan 8.280 nan 0.000 0.615 22 F N 1.014 121.100 119.950 0.226 0.000 2.482 22 F HA 0.192 4.719 4.527 -0.000 0.000 0.331 22 F C -0.351 175.538 175.800 0.147 0.000 1.115 22 F CA -0.973 57.150 58.000 0.204 0.000 0.955 22 F CB 1.202 40.309 39.000 0.178 0.000 1.136 22 F HN 0.177 nan 8.300 nan 0.000 0.452 23 L N 4.330 125.722 121.223 0.282 0.000 2.499 23 L HA 0.250 4.590 4.340 -0.000 0.000 0.273 23 L C -0.119 176.810 176.870 0.099 0.000 1.195 23 L CA 0.441 55.349 54.840 0.114 0.000 0.882 23 L CB 0.090 42.063 42.059 -0.142 0.000 1.133 23 L HN 0.721 nan 8.230 nan 0.000 0.483 24 R N 5.598 126.142 120.500 0.074 0.000 2.514 24 R HA 0.520 4.860 4.340 -0.000 0.000 0.296 24 R C -1.478 174.844 176.300 0.036 0.000 1.012 24 R CA -0.598 55.543 56.100 0.068 0.000 0.897 24 R CB 0.913 31.263 30.300 0.084 0.000 1.184 24 R HN 0.728 nan 8.270 nan 0.000 0.440 25 I N 6.160 126.752 120.570 0.037 0.000 2.306 25 I HA 0.218 4.388 4.170 -0.000 0.000 0.288 25 I C 0.137 176.261 176.117 0.012 0.000 1.036 25 I CA -0.806 60.509 61.300 0.025 0.000 1.221 25 I CB 0.950 38.963 38.000 0.022 0.000 1.385 25 I HN 0.311 nan 8.210 nan 0.000 0.472 26 L N 8.723 129.915 121.223 -0.051 0.000 2.466 26 L HA 0.227 4.567 4.340 -0.000 0.000 0.257 26 L C -0.780 176.025 176.870 -0.108 0.000 1.189 26 L CA -1.448 53.285 54.840 -0.178 0.000 0.813 26 L CB 0.172 42.139 42.059 -0.152 0.000 1.118 26 L HN 0.362 nan 8.230 nan 0.000 0.471 27 P HA -0.145 nan 4.420 nan 0.000 0.223 27 P C 0.362 177.647 177.300 -0.025 0.000 1.144 27 P CA 1.111 64.184 63.100 -0.045 0.000 0.783 27 P CB 0.166 31.839 31.700 -0.045 0.000 0.771 28 D N -1.240 119.138 120.400 -0.036 0.000 2.491 28 D HA 0.112 4.752 4.640 -0.000 0.000 0.228 28 D C 1.171 177.475 176.300 0.007 0.000 1.183 28 D CA -0.098 53.893 54.000 -0.015 0.000 0.827 28 D CB -0.796 39.990 40.800 -0.022 0.000 0.989 28 D HN 0.157 nan 8.370 nan 0.000 0.494 29 G N 0.504 109.320 108.800 0.026 0.000 2.175 29 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.265 29 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.265 29 G C 0.434 175.393 174.900 0.098 0.000 0.979 29 G CA 0.620 45.767 45.100 0.079 0.000 0.663 29 G HN 0.464 nan 8.290 nan 0.000 0.533 30 T N 0.732 115.314 114.554 0.047 0.000 2.794 30 T HA 0.492 4.842 4.350 -0.000 0.000 0.296 30 T C 0.366 175.090 174.700 0.040 0.000 0.949 30 T CA -0.086 62.041 62.100 0.045 0.000 1.101 30 T CB 1.737 70.611 68.868 0.010 0.000 0.905 30 T HN 0.290 nan 8.240 nan 0.000 0.516 31 V N 5.421 125.370 119.914 0.058 0.000 2.547 31 V HA 0.632 4.752 4.120 -0.000 0.000 0.299 31 V C -0.222 175.899 176.094 0.046 0.000 1.040 31 V CA -0.507 61.819 62.300 0.044 0.000 0.913 31 V CB 1.860 33.708 31.823 0.042 0.000 0.992 31 V HN 1.109 nan 8.190 nan 0.000 0.449 32 D N 2.496 122.925 120.400 0.047 0.000 3.734 32 D HA 0.593 5.233 4.640 -0.000 0.000 0.350 32 D C -0.273 176.075 176.300 0.080 0.000 1.511 32 D CA 0.104 54.140 54.000 0.059 0.000 0.956 32 D CB 1.058 41.877 40.800 0.032 0.000 1.470 32 D HN 0.839 nan 8.370 nan 0.000 0.598 33 G N -1.883 106.959 108.800 0.071 0.000 2.690 33 G HA2 0.584 4.544 3.960 -0.000 0.000 0.291 33 G HA3 0.584 4.544 3.960 -0.000 0.000 0.291 33 G C -1.573 173.313 174.900 -0.024 0.000 1.403 33 G CA -0.309 44.851 45.100 0.100 0.000 0.864 33 G HN 0.600 nan 8.290 nan 0.000 0.480 34 T N -1.121 113.472 114.554 0.064 0.000 2.900 34 T HA 0.450 4.800 4.350 -0.000 0.000 0.303 34 T C 0.730 175.561 174.700 0.218 0.000 1.142 34 T CA -0.611 61.487 62.100 -0.005 0.000 1.007 34 T CB 1.879 70.785 68.868 0.063 0.000 1.156 34 T HN 0.384 nan 8.240 nan 0.000 0.490 35 R N 0.859 121.438 120.500 0.132 0.000 2.161 35 R HA 0.060 4.400 4.340 -0.000 0.000 0.213 35 R C 0.001 176.550 176.300 0.415 0.000 1.055 35 R CA 0.284 56.596 56.100 0.354 0.000 0.996 35 R CB -0.138 30.306 30.300 0.239 0.000 0.901 35 R HN 0.637 nan 8.270 nan 0.000 0.456 36 D N 1.355 121.879 120.400 0.206 0.000 2.419 36 D HA -0.091 4.549 4.640 -0.000 0.000 0.281 36 D C 1.094 177.391 176.300 -0.005 0.000 1.398 36 D CA 0.243 54.302 54.000 0.099 0.000 1.047 36 D CB 0.425 41.253 40.800 0.046 0.000 1.115 36 D HN -0.049 nan 8.370 nan 0.000 0.540 37 R N 1.801 122.268 120.500 -0.055 0.000 2.237 37 R HA -0.109 4.231 4.340 -0.000 0.000 0.219 37 R C 1.506 177.644 176.300 -0.270 0.000 1.080 37 R CA 1.421 57.298 56.100 -0.371 0.000 0.995 37 R CB 0.065 30.235 30.300 -0.216 0.000 0.875 37 R HN 0.425 nan 8.270 nan 0.000 0.462 38 S N -0.688 114.935 115.700 -0.128 0.000 2.605 38 S HA 0.006 4.476 4.470 -0.000 0.000 0.217 38 S C 0.313 174.863 174.600 -0.082 0.000 0.958 38 S CA -0.448 57.694 58.200 -0.097 0.000 0.919 38 S CB -0.047 63.120 63.200 -0.054 0.000 0.780 38 S HN 0.256 nan 8.310 nan 0.000 0.507 39 D N 1.693 122.046 120.400 -0.079 0.000 2.414 39 D HA 0.033 4.673 4.640 -0.000 0.000 0.242 39 D C 0.007 176.265 176.300 -0.069 0.000 1.129 39 D CA 0.229 54.216 54.000 -0.021 0.000 0.885 39 D CB 0.755 41.569 40.800 0.024 0.000 1.198 39 D HN 0.301 nan 8.370 nan 0.000 0.437 40 Q N 1.488 121.236 119.800 -0.088 0.000 2.217 40 Q HA 0.093 4.433 4.340 -0.000 0.000 0.226 40 Q C -0.178 175.501 176.000 -0.534 0.000 0.875 40 Q CA 0.106 55.741 55.803 -0.280 0.000 0.974 40 Q CB 0.417 28.968 28.738 -0.313 0.000 1.079 40 Q HN 0.424 nan 8.270 nan 0.000 0.463 41 H N -0.595 118.444 119.070 -0.052 0.000 3.007 41 H HA 0.162 4.718 4.556 -0.000 0.000 0.251 41 H C 0.829 176.135 175.328 -0.037 0.000 1.188 41 H CA 0.136 56.160 56.048 -0.041 0.000 1.017 41 H CB 0.790 30.537 29.762 -0.026 0.000 1.805 41 H HN 0.334 nan 8.280 nan 0.000 0.659 42 I N -2.219 118.356 120.570 0.009 0.000 4.082 42 I HA 0.241 4.411 4.170 -0.000 0.000 0.337 42 I C -0.118 175.981 176.117 -0.030 0.000 1.352 42 I CA -0.172 61.131 61.300 0.005 0.000 1.097 42 I CB 0.395 38.368 38.000 -0.045 0.000 1.048 42 I HN -0.155 nan 8.210 nan 0.000 0.393 43 Q N 3.275 123.039 119.800 -0.059 0.000 2.294 43 Q HA 0.597 4.937 4.340 -0.000 0.000 0.257 43 Q C -0.908 175.062 176.000 -0.049 0.000 0.955 43 Q CA 0.032 55.798 55.803 -0.061 0.000 0.936 43 Q CB 2.664 31.352 28.738 -0.083 0.000 1.188 43 Q HN 0.443 nan 8.270 nan 0.000 0.420 44 L N 1.827 123.026 121.223 -0.040 0.000 2.401 44 L HA 0.407 4.747 4.340 -0.000 0.000 0.266 44 L C -0.508 176.341 176.870 -0.034 0.000 0.991 44 L CA -1.038 53.772 54.840 -0.050 0.000 0.818 44 L CB 2.134 44.145 42.059 -0.079 0.000 1.321 44 L HN 0.391 nan 8.230 nan 0.000 0.413 45 Q N 2.370 122.155 119.800 -0.025 0.000 2.368 45 Q HA 0.512 4.852 4.340 -0.000 0.000 0.263 45 Q C -1.386 174.635 176.000 0.034 0.000 1.009 45 Q CA -0.360 55.444 55.803 0.003 0.000 0.818 45 Q CB 1.462 30.201 28.738 0.002 0.000 1.239 45 Q HN 0.441 nan 8.270 nan 0.000 0.464 46 L N 2.526 123.771 121.223 0.035 0.000 2.313 46 L HA 0.403 4.743 4.340 -0.000 0.000 0.282 46 L C -0.326 176.608 176.870 0.107 0.000 1.092 46 L CA 0.326 55.202 54.840 0.061 0.000 0.831 46 L CB 1.292 43.379 42.059 0.047 0.000 1.159 46 L HN 0.544 nan 8.230 nan 0.000 0.442 47 S N 2.707 118.511 115.700 0.173 0.000 2.448 47 S HA 0.592 5.062 4.470 -0.000 0.000 0.320 47 S C 0.312 175.041 174.600 0.214 0.000 1.071 47 S CA -0.777 57.543 58.200 0.199 0.000 1.113 47 S CB 1.465 64.813 63.200 0.247 0.000 0.972 47 S HN 0.652 nan 8.310 nan 0.000 0.465 48 A N 2.531 125.437 122.820 0.144 0.000 2.797 48 A HA 0.192 4.512 4.320 -0.000 0.000 0.296 48 A C 1.211 178.865 177.584 0.116 0.000 1.580 48 A CA -0.397 51.709 52.037 0.114 0.000 1.277 48 A CB -0.455 18.596 19.000 0.085 0.000 1.101 48 A HN 0.953 nan 8.150 nan 0.000 0.562 49 E N 1.421 121.702 120.200 0.136 0.000 2.204 49 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 49 E C 0.173 176.813 176.600 0.066 0.000 0.989 49 E CA 1.094 57.575 56.400 0.135 0.000 0.824 49 E CB 0.154 29.961 29.700 0.178 0.000 0.756 49 E HN 0.627 nan 8.360 nan 0.000 0.477 50 S N -2.014 113.710 115.700 0.039 0.000 2.671 50 S HA 0.168 4.638 4.470 -0.000 0.000 0.277 50 S C 0.612 175.229 174.600 0.028 0.000 1.165 50 S CA -0.703 57.512 58.200 0.025 0.000 0.822 50 S CB 1.771 64.975 63.200 0.005 0.000 1.150 50 S HN -0.032 nan 8.310 nan 0.000 0.479 51 V N 1.160 121.089 119.914 0.024 0.000 2.453 51 V HA -0.131 3.989 4.120 -0.000 0.000 0.252 51 V C 1.950 178.062 176.094 0.031 0.000 1.068 51 V CA 2.556 64.873 62.300 0.027 0.000 1.070 51 V CB -0.787 31.049 31.823 0.021 0.000 0.664 51 V HN 1.012 nan 8.190 nan 0.000 0.461 52 G N -1.482 107.333 108.800 0.024 0.000 3.079 52 G HA2 0.167 4.127 3.960 -0.000 0.000 0.233 52 G HA3 0.167 4.127 3.960 -0.000 0.000 0.233 52 G C 0.323 175.245 174.900 0.037 0.000 1.062 52 G CA -0.261 44.857 45.100 0.030 0.000 0.809 52 G HN 0.491 nan 8.290 nan 0.000 0.535 53 E N -0.174 120.037 120.200 0.019 0.000 2.318 53 E HA 0.600 4.950 4.350 -0.000 0.000 0.265 53 E C -1.031 175.578 176.600 0.014 0.000 1.069 53 E CA -0.394 56.002 56.400 -0.008 0.000 0.893 53 E CB 2.674 32.334 29.700 -0.067 0.000 1.076 53 E HN -0.065 nan 8.360 nan 0.000 0.414 54 V N 1.896 121.800 119.914 -0.016 0.000 3.120 54 V HA 0.281 4.401 4.120 -0.000 0.000 0.303 54 V C -1.665 174.360 176.094 -0.115 0.000 1.238 54 V CA -0.831 61.481 62.300 0.021 0.000 1.008 54 V CB 1.636 33.546 31.823 0.144 0.000 1.064 54 V HN 0.562 nan 8.190 nan 0.000 0.434 55 Y N 3.046 123.387 120.300 0.068 0.000 2.468 55 Y HA 0.725 5.275 4.550 -0.000 0.000 0.342 55 Y C 0.005 175.931 175.900 0.043 0.000 1.021 55 Y CA -0.815 57.326 58.100 0.068 0.000 1.079 55 Y CB 2.002 40.495 38.460 0.055 0.000 1.226 55 Y HN 0.395 nan 8.280 nan 0.000 0.460 56 I N 4.242 124.939 120.570 0.211 0.000 2.493 56 I HA 0.302 4.472 4.170 -0.000 0.000 0.279 56 I C -1.181 175.014 176.117 0.129 0.000 1.045 56 I CA -0.685 60.623 61.300 0.014 0.000 1.106 56 I CB 1.034 38.863 38.000 -0.284 0.000 1.216 56 I HN 0.498 nan 8.210 nan 0.000 0.459 57 K N 4.030 124.490 120.400 0.101 0.000 2.324 57 K HA 0.578 4.898 4.320 -0.000 0.000 0.253 57 K C -0.491 176.046 176.600 -0.106 0.000 0.932 57 K CA -0.600 55.645 56.287 -0.069 0.000 0.799 57 K CB 2.151 34.401 32.500 -0.418 0.000 1.154 57 K HN 0.310 nan 8.250 nan 0.000 0.425 58 S N 1.123 116.750 115.700 -0.121 0.000 2.560 58 S HA -0.014 4.456 4.470 -0.000 0.000 0.284 58 S C 0.966 175.503 174.600 -0.104 0.000 1.327 58 S CA 0.093 58.242 58.200 -0.085 0.000 1.055 58 S CB 0.374 63.547 63.200 -0.046 0.000 0.868 58 S HN 0.752 nan 8.310 nan 0.000 0.506 59 T N 1.429 115.933 114.554 -0.084 0.000 3.067 59 T HA 0.071 4.421 4.350 -0.000 0.000 0.257 59 T C 1.357 176.003 174.700 -0.089 0.000 1.105 59 T CA 0.763 62.813 62.100 -0.084 0.000 1.104 59 T CB -0.109 68.717 68.868 -0.070 0.000 0.925 59 T HN 0.707 nan 8.240 nan 0.000 0.498 60 E N 2.522 122.665 120.200 -0.096 0.000 2.045 60 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 60 E C 2.243 178.808 176.600 -0.059 0.000 0.968 60 E CA 1.555 57.893 56.400 -0.104 0.000 0.813 60 E CB -0.570 29.010 29.700 -0.199 0.000 0.780 60 E HN 0.508 nan 8.360 nan 0.000 0.455 61 T N -3.328 111.211 114.554 -0.024 0.000 3.067 61 T HA 0.266 4.616 4.350 -0.000 0.000 0.257 61 T C 1.651 176.313 174.700 -0.064 0.000 1.105 61 T CA 0.627 62.723 62.100 -0.007 0.000 1.104 61 T CB -0.017 68.878 68.868 0.045 0.000 0.925 61 T HN 0.520 nan 8.240 nan 0.000 0.498 62 G N 1.195 109.928 108.800 -0.111 0.000 2.189 62 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.267 62 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.267 62 G C -0.043 174.658 174.900 -0.332 0.000 0.975 62 G CA 0.295 45.273 45.100 -0.203 0.000 0.644 62 G HN 0.693 nan 8.290 nan 0.000 0.537 63 Q N -0.425 119.253 119.800 -0.204 0.000 2.337 63 Q HA 0.416 4.756 4.340 -0.000 0.000 0.270 63 Q C -0.351 175.530 176.000 -0.199 0.000 1.002 63 Q CA -0.172 55.533 55.803 -0.163 0.000 0.888 63 Q CB 0.506 29.236 28.738 -0.012 0.000 1.222 63 Q HN 0.407 nan 8.270 nan 0.000 0.400 64 Y N 1.265 121.610 120.300 0.074 0.000 2.304 64 Y HA 0.114 4.664 4.550 -0.000 0.000 0.328 64 Y C 0.450 176.398 175.900 0.080 0.000 1.123 64 Y CA -0.570 57.585 58.100 0.092 0.000 1.218 64 Y CB 0.517 39.064 38.460 0.145 0.000 1.207 64 Y HN 0.469 nan 8.280 nan 0.000 0.495 65 L N 3.626 124.967 121.223 0.197 0.000 2.416 65 L HA 0.548 4.888 4.340 -0.000 0.000 0.272 65 L C -0.181 176.766 176.870 0.128 0.000 1.161 65 L CA 0.194 55.057 54.840 0.038 0.000 0.845 65 L CB 0.190 42.138 42.059 -0.186 0.000 1.119 65 L HN 0.866 nan 8.230 nan 0.000 0.464 69 T N -2.641 112.117 114.554 0.340 0.000 2.849 69 T HA -0.156 4.194 4.350 -0.000 0.000 0.270 69 T C 0.541 175.384 174.700 0.238 0.000 1.066 69 T CA 1.656 63.940 62.100 0.306 0.000 1.130 69 T CB -0.471 68.537 68.868 0.232 0.000 0.864 69 T HN 0.417 nan 8.240 nan 0.000 0.481 70 D N 1.184 121.675 120.400 0.152 0.000 2.319 70 D HA 0.252 4.892 4.640 -0.000 0.000 0.230 70 D C 1.673 177.830 176.300 -0.239 0.000 1.094 70 D CA 0.703 54.717 54.000 0.023 0.000 0.856 70 D CB -0.301 40.512 40.800 0.022 0.000 0.915 70 D HN 0.664 nan 8.370 nan 0.000 0.517 71 G N 1.145 109.799 108.800 -0.244 0.000 2.184 71 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 71 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 71 G C 0.158 174.947 174.900 -0.186 0.000 0.975 71 G CA 0.236 45.010 45.100 -0.543 0.000 0.642 71 G HN 0.380 nan 8.290 nan 0.000 0.536 72 L N 1.479 122.679 121.223 -0.038 0.000 2.319 72 L HA 0.686 5.026 4.340 -0.000 0.000 0.280 72 L C 0.583 177.518 176.870 0.108 0.000 1.099 72 L CA -0.676 54.188 54.840 0.039 0.000 0.828 72 L CB 0.688 42.788 42.059 0.068 0.000 1.150 72 L HN 0.160 nan 8.230 nan 0.000 0.442 73 L N 6.553 127.829 121.223 0.088 0.000 2.397 73 L HA 0.329 4.669 4.340 -0.000 0.000 0.271 73 L C -0.495 176.450 176.870 0.126 0.000 1.148 73 L CA -0.227 54.651 54.840 0.063 0.000 0.825 73 L CB 0.506 42.603 42.059 0.064 0.000 1.117 73 L HN 0.762 nan 8.230 nan 0.000 0.456 74 Y N 0.642 121.008 120.300 0.110 0.000 2.829 74 Y HA 0.803 5.353 4.550 -0.000 0.000 0.322 74 Y C -0.321 175.633 175.900 0.091 0.000 1.357 74 Y CA -1.813 56.338 58.100 0.085 0.000 1.081 74 Y CB 1.240 39.749 38.460 0.082 0.000 1.339 74 Y HN 0.393 nan 8.280 nan 0.000 0.469 75 G N 0.849 109.938 108.800 0.481 0.000 2.533 75 G HA2 0.464 4.424 3.960 -0.000 0.000 0.310 75 G HA3 0.464 4.424 3.960 -0.000 0.000 0.310 75 G C -1.365 173.785 174.900 0.416 0.000 1.266 75 G CA -0.589 44.703 45.100 0.321 0.000 0.967 75 G HN 0.714 nan 8.290 nan 0.000 0.493 76 S N 1.646 117.619 115.700 0.455 0.000 2.508 76 S HA 0.249 4.719 4.470 -0.000 0.000 0.284 76 S C 0.948 175.709 174.600 0.268 0.000 1.192 76 S CA -0.574 57.874 58.200 0.414 0.000 1.070 76 S CB 1.486 65.005 63.200 0.532 0.000 1.004 76 S HN 0.592 nan 8.310 nan 0.000 0.493 77 Q N 1.790 121.698 119.800 0.180 0.000 2.360 77 Q HA 0.115 4.455 4.340 -0.000 0.000 0.202 77 Q C -0.071 176.037 176.000 0.179 0.000 0.915 77 Q CA 0.218 56.092 55.803 0.118 0.000 0.943 77 Q CB 0.462 29.236 28.738 0.061 0.000 1.064 77 Q HN 0.822 nan 8.270 nan 0.000 0.511 78 T N -1.228 113.479 114.554 0.256 0.000 2.879 78 T HA 0.372 4.722 4.350 -0.000 0.000 0.290 78 T C -2.912 171.942 174.700 0.257 0.000 0.993 78 T CA -2.331 59.916 62.100 0.244 0.000 0.975 78 T CB 2.179 71.129 68.868 0.137 0.000 0.981 78 T HN -0.175 nan 8.240 nan 0.000 0.439 79 P HA 0.175 nan 4.420 nan 0.000 0.273 79 P C -0.595 176.688 177.300 -0.028 0.000 1.319 79 P CA -0.161 62.782 63.100 -0.262 0.000 0.885 79 P CB 0.011 31.168 31.700 -0.905 0.000 1.015 80 N N 1.930 120.669 118.700 0.065 0.000 2.879 80 N HA 0.181 4.921 4.740 -0.000 0.000 0.329 80 N C 1.001 176.532 175.510 0.035 0.000 1.337 80 N CA -0.919 52.167 53.050 0.060 0.000 0.844 80 N CB 0.828 39.365 38.487 0.083 0.000 1.236 80 N HN 0.202 nan 8.380 nan 0.000 0.601 81 E N -0.237 119.962 120.200 -0.002 0.000 2.265 81 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 81 E C 0.455 176.981 176.600 -0.122 0.000 0.996 81 E CA 1.174 57.533 56.400 -0.069 0.000 0.832 81 E CB -0.350 29.301 29.700 -0.082 0.000 0.756 81 E HN 0.594 nan 8.360 nan 0.000 0.491 82 E N -0.182 119.983 120.200 -0.059 0.000 2.403 82 E HA 0.048 4.398 4.350 -0.000 0.000 0.187 82 E C 0.495 177.045 176.600 -0.085 0.000 1.073 82 E CA -0.100 56.245 56.400 -0.092 0.000 0.888 82 E CB 0.252 29.977 29.700 0.042 0.000 1.035 82 E HN 0.371 nan 8.360 nan 0.000 0.471 83 C N 0.088 119.363 119.300 -0.042 0.000 3.228 83 C HA 0.268 4.728 4.460 -0.000 0.000 0.290 83 C C 0.828 175.816 174.990 -0.003 0.000 1.301 83 C CA -0.508 58.577 59.018 0.112 0.000 1.703 83 C CB -0.194 27.665 27.740 0.197 0.000 2.141 83 C HN 0.295 nan 8.230 nan 0.000 0.656 84 L N 1.908 122.964 121.223 -0.279 0.000 2.260 84 L HA 0.458 4.798 4.340 -0.000 0.000 0.289 84 L C -0.946 175.695 176.870 -0.381 0.000 1.057 84 L CA 0.202 54.833 54.840 -0.349 0.000 0.811 84 L CB 0.415 42.260 42.059 -0.357 0.000 1.184 84 L HN 0.129 nan 8.230 nan 0.000 0.429 85 F N 3.560 123.419 119.950 -0.151 0.000 2.520 85 F HA 0.481 5.008 4.527 -0.000 0.000 0.322 85 F C -0.087 175.723 175.800 0.017 0.000 1.103 85 F CA -0.741 57.246 58.000 -0.022 0.000 0.926 85 F CB 1.537 40.583 39.000 0.077 0.000 1.154 85 F HN 0.134 nan 8.300 nan 0.000 0.453 86 L N 2.508 123.829 121.223 0.165 0.000 2.281 86 L HA 0.363 4.703 4.340 -0.000 0.000 0.285 86 L C 0.103 177.076 176.870 0.172 0.000 1.074 86 L CA -0.383 54.523 54.840 0.109 0.000 0.817 86 L CB 1.120 43.193 42.059 0.024 0.000 1.168 86 L HN 0.656 nan 8.230 nan 0.000 0.434 87 E N 4.871 125.165 120.200 0.157 0.000 2.146 87 E HA 0.325 4.675 4.350 -0.000 0.000 0.282 87 E C -0.996 175.598 176.600 -0.009 0.000 0.989 87 E CA -0.804 55.632 56.400 0.059 0.000 0.799 87 E CB 0.799 30.613 29.700 0.190 0.000 1.088 87 E HN 0.414 nan 8.360 nan 0.000 0.397 88 R N 3.879 124.335 120.500 -0.072 0.000 2.621 88 R HA 0.279 4.619 4.340 -0.000 0.000 0.292 88 R C -0.760 175.501 176.300 -0.065 0.000 0.969 88 R CA -1.177 54.907 56.100 -0.027 0.000 0.887 88 R CB 1.116 31.432 30.300 0.026 0.000 1.180 88 R HN 0.546 nan 8.270 nan 0.000 0.450 89 L N 3.593 124.798 121.223 -0.031 0.000 2.448 89 L HA 0.107 4.447 4.340 -0.000 0.000 0.278 89 L C 1.313 178.166 176.870 -0.029 0.000 1.201 89 L CA 0.331 55.157 54.840 -0.025 0.000 1.036 89 L CB -0.004 42.050 42.059 -0.008 0.000 1.325 89 L HN 0.595 nan 8.230 nan 0.000 0.441 90 E N 2.817 122.987 120.200 -0.051 0.000 1.984 90 E HA -0.131 4.219 4.350 -0.000 0.000 0.203 90 E C 0.583 177.150 176.600 -0.055 0.000 0.998 90 E CA 1.767 58.112 56.400 -0.092 0.000 0.865 90 E CB 0.041 29.636 29.700 -0.174 0.000 0.806 90 E HN 0.769 nan 8.360 nan 0.000 0.504 91 E N -0.759 119.424 120.200 -0.029 0.000 4.126 91 E HA 0.125 4.475 4.350 -0.000 0.000 0.314 91 E C 0.724 177.281 176.600 -0.072 0.000 1.438 91 E CA 0.080 56.460 56.400 -0.034 0.000 1.682 91 E CB 0.037 29.731 29.700 -0.010 0.000 1.454 91 E HN 0.233 nan 8.360 nan 0.000 0.810 92 N N -0.978 117.589 118.700 -0.221 0.000 2.370 92 N HA 0.025 4.765 4.740 -0.000 0.000 0.198 92 N C 0.130 175.247 175.510 -0.655 0.000 1.156 92 N CA 0.254 53.049 53.050 -0.426 0.000 0.839 92 N CB 0.228 38.425 38.487 -0.484 0.000 0.989 92 N HN 0.324 nan 8.380 nan 0.000 0.468 93 H N -2.770 116.360 119.070 0.101 0.000 2.612 93 H HA 0.141 4.697 4.556 -0.000 0.000 0.193 93 H C -0.585 174.722 175.328 -0.034 0.000 0.875 93 H CA -0.442 55.609 56.048 0.005 0.000 0.923 93 H CB 0.247 29.968 29.762 -0.067 0.000 1.170 93 H HN -0.001 nan 8.280 nan 0.000 0.459 94 Y N 2.315 122.664 120.300 0.081 0.000 2.425 94 Y HA 0.196 4.746 4.550 -0.000 0.000 0.331 94 Y C 0.379 176.262 175.900 -0.029 0.000 1.157 94 Y CA -0.269 57.851 58.100 0.033 0.000 1.372 94 Y CB 0.273 38.719 38.460 -0.023 0.000 1.253 94 Y HN 0.178 nan 8.280 nan 0.000 0.536 95 N N 0.489 119.248 118.700 0.099 0.000 2.430 95 N HA 0.502 5.242 4.740 -0.000 0.000 0.298 95 N C -0.948 174.456 175.510 -0.177 0.000 1.130 95 N CA -0.703 52.287 53.050 -0.099 0.000 0.894 95 N CB 1.670 40.047 38.487 -0.184 0.000 1.209 95 N HN 0.611 nan 8.380 nan 0.000 0.503 96 T N -1.446 112.910 114.554 -0.329 0.000 2.861 96 T HA 0.551 4.901 4.350 -0.000 0.000 0.287 96 T C -1.191 173.366 174.700 -0.238 0.000 1.003 96 T CA -0.604 61.395 62.100 -0.168 0.000 0.977 96 T CB 0.563 69.375 68.868 -0.094 0.000 0.996 96 T HN 0.228 nan 8.240 nan 0.000 0.448 97 Y N 2.309 122.871 120.300 0.436 0.000 2.334 97 Y HA 0.565 5.115 4.550 -0.000 0.000 0.336 97 Y C 0.153 176.370 175.900 0.527 0.000 0.960 97 Y CA -1.503 56.825 58.100 0.380 0.000 1.164 97 Y CB 1.194 39.728 38.460 0.124 0.000 1.155 97 Y HN 0.772 nan 8.280 nan 0.000 0.478 98 I N 2.747 123.567 120.570 0.417 0.000 2.354 98 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 98 I C 0.109 176.253 176.117 0.044 0.000 0.989 98 I CA -0.499 60.829 61.300 0.047 0.000 1.188 98 I CB 1.096 38.857 38.000 -0.398 0.000 1.342 98 I HN 0.587 nan 8.210 nan 0.000 0.457 99 S N 6.970 122.634 115.700 -0.060 0.000 2.589 99 S HA -0.044 4.426 4.470 -0.000 0.000 0.306 99 S C 1.280 175.672 174.600 -0.347 0.000 1.221 99 S CA 0.155 58.089 58.200 -0.444 0.000 1.159 99 S CB 0.124 63.258 63.200 -0.111 0.000 0.990 99 S HN 0.902 nan 8.310 nan 0.000 0.514 100 K N 4.609 124.768 120.400 -0.402 0.000 2.103 100 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 100 K C 2.093 178.510 176.600 -0.304 0.000 1.048 100 K CA 1.526 57.644 56.287 -0.282 0.000 0.930 100 K CB -0.163 32.193 32.500 -0.240 0.000 0.716 100 K HN 0.721 nan 8.250 nan 0.000 0.444 101 K N -0.294 119.865 120.400 -0.402 0.000 2.057 101 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 101 K C 1.190 177.460 176.600 -0.551 0.000 1.049 101 K CA 1.426 57.423 56.287 -0.484 0.000 0.931 101 K CB -0.001 32.120 32.500 -0.631 0.000 0.714 101 K HN 0.353 nan 8.250 nan 0.000 0.440 102 H N -0.708 118.201 119.070 -0.268 0.000 2.520 102 H HA 0.230 4.786 4.556 -0.000 0.000 0.284 102 H C 1.517 176.611 175.328 -0.391 0.000 1.037 102 H CA 0.461 56.271 56.048 -0.396 0.000 1.168 102 H CB 0.456 29.917 29.762 -0.502 0.000 1.497 102 H HN 0.290 nan 8.280 nan 0.000 0.547 103 A N 2.020 124.707 122.820 -0.220 0.000 1.923 103 A HA -0.316 4.004 4.320 -0.000 0.000 0.222 103 A C 2.384 179.841 177.584 -0.212 0.000 1.258 103 A CA 2.367 54.276 52.037 -0.214 0.000 0.670 103 A CB -0.316 18.574 19.000 -0.184 0.000 0.834 103 A HN 0.517 nan 8.150 nan 0.000 0.470 104 E N 0.576 120.658 120.200 -0.197 0.000 2.265 104 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 104 E C 1.436 177.921 176.600 -0.191 0.000 0.996 104 E CA 1.779 58.079 56.400 -0.167 0.000 0.832 104 E CB -0.412 29.203 29.700 -0.140 0.000 0.756 104 E HN 0.707 nan 8.360 nan 0.000 0.491 105 K N 0.407 120.617 120.400 -0.316 0.000 2.459 105 K HA 0.029 4.349 4.320 -0.000 0.000 0.193 105 K C 0.115 176.609 176.600 -0.176 0.000 1.030 105 K CA 0.491 56.556 56.287 -0.370 0.000 1.026 105 K CB -0.185 31.732 32.500 -0.971 0.000 0.809 105 K HN 0.154 nan 8.250 nan 0.000 0.504 106 N N 0.143 118.743 118.700 -0.167 0.000 2.756 106 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 106 N C -1.660 173.935 175.510 0.142 0.000 1.062 106 N CA 0.054 53.038 53.050 -0.109 0.000 0.696 106 N CB -0.449 37.968 38.487 -0.116 0.000 0.946 106 N HN 0.180 nan 8.380 nan 0.000 0.548 107 W N 0.747 121.965 121.300 -0.137 0.000 2.361 107 W HA 0.532 5.192 4.660 -0.000 0.000 0.309 107 W C 0.225 176.721 176.519 -0.038 0.000 1.122 107 W CA -0.461 56.882 57.345 -0.004 0.000 1.208 107 W CB 0.023 29.493 29.460 0.016 0.000 1.246 107 W HN 0.025 nan 8.180 nan 0.000 0.490 108 F N 0.762 120.903 119.950 0.317 0.000 2.631 108 F HA 0.601 5.128 4.527 -0.000 0.000 0.350 108 F C 0.134 176.119 175.800 0.310 0.000 1.080 108 F CA -1.241 56.936 58.000 0.294 0.000 1.026 108 F CB 0.784 39.906 39.000 0.204 0.000 1.347 108 F HN -0.295 nan 8.300 nan 0.000 0.501 109 V N 0.860 121.150 119.914 0.627 0.000 2.439 109 V HA 0.807 4.927 4.120 -0.000 0.000 0.282 109 V C 0.099 176.500 176.094 0.511 0.000 1.039 109 V CA -0.240 62.337 62.300 0.460 0.000 0.913 109 V CB 0.738 32.739 31.823 0.297 0.000 0.983 109 V HN 0.855 nan 8.190 nan 0.000 0.460 110 G N 4.017 113.036 108.800 0.366 0.000 2.632 110 G HA2 0.659 4.619 3.960 -0.000 0.000 0.292 110 G HA3 0.659 4.619 3.960 -0.000 0.000 0.292 110 G C -1.919 173.086 174.900 0.175 0.000 1.465 110 G CA -0.724 44.524 45.100 0.248 0.000 0.824 110 G HN 0.569 nan 8.290 nan 0.000 0.509 111 L N 0.729 121.998 121.223 0.076 0.000 2.362 111 L HA 0.515 4.855 4.340 -0.000 0.000 0.271 111 L C 0.466 177.328 176.870 -0.012 0.000 1.002 111 L CA -1.055 53.826 54.840 0.069 0.000 0.818 111 L CB 2.313 44.447 42.059 0.126 0.000 1.298 111 L HN 0.423 nan 8.230 nan 0.000 0.420 112 K N 1.348 121.754 120.400 0.010 0.000 2.187 112 K HA 0.166 4.486 4.320 -0.000 0.000 0.247 112 K C 0.676 177.253 176.600 -0.040 0.000 1.019 112 K CA -0.596 55.681 56.287 -0.018 0.000 0.893 112 K CB 0.785 33.286 32.500 0.003 0.000 1.025 112 K HN 0.470 nan 8.250 nan 0.000 0.500 113 K N 1.306 121.671 120.400 -0.059 0.000 2.103 113 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 113 K C 1.552 178.135 176.600 -0.028 0.000 1.048 113 K CA 2.280 58.514 56.287 -0.089 0.000 0.930 113 K CB -0.355 32.104 32.500 -0.068 0.000 0.716 113 K HN 0.641 nan 8.250 nan 0.000 0.444 114 N N -0.900 117.822 118.700 0.036 0.000 2.571 114 N HA -0.051 4.689 4.740 -0.000 0.000 0.189 114 N C 1.026 176.656 175.510 0.200 0.000 1.154 114 N CA 1.077 54.187 53.050 0.100 0.000 0.907 114 N CB 0.577 39.096 38.487 0.053 0.000 0.977 114 N HN 0.203 nan 8.380 nan 0.000 0.449 115 G N -0.597 108.364 108.800 0.268 0.000 2.279 115 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.223 115 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.223 115 G C 0.270 175.258 174.900 0.147 0.000 1.015 115 G CA 0.171 45.461 45.100 0.317 0.000 0.621 115 G HN 0.777 nan 8.290 nan 0.000 0.506 116 S N 0.442 116.197 115.700 0.091 0.000 2.593 116 S HA 0.490 4.960 4.470 -0.000 0.000 0.269 116 S C 1.023 175.665 174.600 0.071 0.000 1.334 116 S CA -0.047 58.191 58.200 0.062 0.000 1.015 116 S CB 0.996 64.220 63.200 0.040 0.000 0.912 116 S HN 1.752 nan 8.310 nan 0.000 0.541 117 C N 1.066 120.406 119.300 0.066 0.000 2.539 117 C HA 0.651 5.111 4.460 -0.000 0.000 0.392 117 C C 0.215 175.234 174.990 0.049 0.000 1.269 117 C CA -1.149 57.915 59.018 0.077 0.000 2.250 117 C CB -0.589 27.201 27.740 0.082 0.000 2.584 117 C HN 1.008 nan 8.230 nan 0.000 0.589 118 K N 2.312 122.741 120.400 0.049 0.000 2.201 118 K HA 0.290 4.610 4.320 -0.000 0.000 0.278 118 K C 0.256 176.851 176.600 -0.009 0.000 1.027 118 K CA -0.296 56.000 56.287 0.016 0.000 0.909 118 K CB 0.532 33.042 32.500 0.015 0.000 1.062 118 K HN 0.788 nan 8.250 nan 0.000 0.465 119 R N 2.442 122.906 120.500 -0.061 0.000 2.585 119 R HA -0.053 4.287 4.340 -0.000 0.000 0.275 119 R C 1.268 177.421 176.300 -0.244 0.000 1.018 119 R CA 0.639 56.648 56.100 -0.151 0.000 1.072 119 R CB 0.589 30.780 30.300 -0.181 0.000 0.953 119 R HN 1.053 nan 8.270 nan 0.000 0.419 120 G N 4.972 113.543 108.800 -0.382 0.000 2.574 120 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 120 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 120 G C -0.773 173.581 174.900 -0.910 0.000 1.173 120 G CA 0.478 45.256 45.100 -0.536 0.000 0.772 120 G HN 0.534 nan 8.290 nan 0.000 0.585 121 P HA -0.044 nan 4.420 nan 0.000 0.231 121 P C 0.972 178.177 177.300 -0.159 0.000 1.158 121 P CA 0.841 63.551 63.100 -0.650 0.000 0.763 121 P CB 0.028 31.438 31.700 -0.483 0.000 0.805 122 R N -0.427 119.979 120.500 -0.157 0.000 2.397 122 R HA 0.146 4.486 4.340 -0.000 0.000 0.241 122 R C 0.981 177.303 176.300 0.036 0.000 0.914 122 R CA 0.178 56.258 56.100 -0.033 0.000 1.071 122 R CB 0.234 30.503 30.300 -0.051 0.000 1.116 122 R HN 0.246 nan 8.270 nan 0.000 0.524 123 T N -1.957 112.644 114.554 0.078 0.000 2.948 123 T HA 0.388 4.738 4.350 -0.000 0.000 0.285 123 T C -0.466 174.443 174.700 0.348 0.000 1.019 123 T CA -0.588 61.620 62.100 0.180 0.000 1.013 123 T CB 2.314 71.317 68.868 0.226 0.000 1.117 123 T HN 0.074 nan 8.240 nan 0.000 0.533 124 H N -0.451 118.760 119.070 0.235 0.000 3.024 124 H HA 0.178 4.734 4.556 -0.000 0.000 0.324 124 H C -1.743 173.725 175.328 0.234 0.000 1.347 124 H CA -0.682 55.559 56.048 0.322 0.000 1.182 124 H CB 1.306 31.192 29.762 0.207 0.000 1.889 124 H HN 0.780 nan 8.280 nan 0.000 0.528 125 Y N 1.911 122.303 120.300 0.152 0.000 2.805 125 Y HA 0.187 4.737 4.550 -0.000 0.000 0.337 125 Y C 1.450 177.411 175.900 0.101 0.000 1.252 125 Y CA 2.753 60.910 58.100 0.096 0.000 1.515 125 Y CB -0.026 38.536 38.460 0.171 0.000 1.305 125 Y HN 0.929 nan 8.280 nan 0.000 0.600 126 G N 3.160 111.961 108.800 0.002 0.000 2.317 126 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.227 126 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.227 126 G C 0.288 175.129 174.900 -0.097 0.000 1.042 126 G CA 0.172 45.296 45.100 0.041 0.000 0.623 126 G HN 0.709 nan 8.290 nan 0.000 0.509 127 Q N 0.600 120.339 119.800 -0.102 0.000 2.414 127 Q HA 0.274 4.614 4.340 -0.000 0.000 0.288 127 Q C 1.415 177.288 176.000 -0.212 0.000 1.086 127 Q CA 0.814 56.541 55.803 -0.127 0.000 0.943 127 Q CB 0.659 29.337 28.738 -0.101 0.000 1.282 127 Q HN 0.462 nan 8.270 nan 0.000 0.438 128 K N 1.375 121.660 120.400 -0.192 0.000 2.217 128 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 128 K C 1.716 178.149 176.600 -0.277 0.000 1.051 128 K CA 1.005 57.148 56.287 -0.239 0.000 0.952 128 K CB -0.041 32.344 32.500 -0.192 0.000 0.736 128 K HN 0.708 nan 8.250 nan 0.000 0.453 129 A N 1.712 124.392 122.820 -0.233 0.000 2.024 129 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 129 A C 1.908 179.300 177.584 -0.319 0.000 1.164 129 A CA 1.461 53.357 52.037 -0.236 0.000 0.643 129 A CB -0.629 18.289 19.000 -0.136 0.000 0.806 129 A HN 0.586 nan 8.150 nan 0.000 0.451 130 I N -3.593 116.769 120.570 -0.346 0.000 3.956 130 I HA 0.322 4.492 4.170 -0.000 0.000 0.333 130 I C -0.248 175.599 176.117 -0.450 0.000 1.302 130 I CA -0.150 60.933 61.300 -0.362 0.000 1.122 130 I CB -0.076 37.684 38.000 -0.399 0.000 1.013 130 I HN -0.028 nan 8.210 nan 0.000 0.405 131 L N 2.790 123.736 121.223 -0.462 0.000 2.342 131 L HA 0.320 4.660 4.340 -0.000 0.000 0.285 131 L C -0.929 175.811 176.870 -0.216 0.000 1.095 131 L CA -0.002 54.690 54.840 -0.247 0.000 0.843 131 L CB 0.182 42.057 42.059 -0.305 0.000 1.201 131 L HN 0.067 nan 8.230 nan 0.000 0.445 132 F N 3.986 124.055 119.950 0.198 0.000 2.443 132 F HA 0.376 4.903 4.527 -0.000 0.000 0.335 132 F C 0.043 175.914 175.800 0.118 0.000 1.104 132 F CA -0.764 57.346 58.000 0.183 0.000 1.013 132 F CB 1.663 40.812 39.000 0.248 0.000 1.136 132 F HN 0.199 nan 8.300 nan 0.000 0.470 133 L N 7.024 128.365 121.223 0.197 0.000 2.295 133 L HA 0.559 4.899 4.340 -0.000 0.000 0.281 133 L C -2.587 174.356 176.870 0.122 0.000 1.018 133 L CA -3.057 51.746 54.840 -0.061 0.000 0.841 133 L CB 0.840 42.722 42.059 -0.295 0.000 1.218 133 L HN 0.205 nan 8.230 nan 0.000 0.424 134 P HA 0.152 nan 4.420 nan 0.000 0.274 134 P C -0.960 176.396 177.300 0.093 0.000 1.291 134 P CA 0.064 63.252 63.100 0.145 0.000 0.815 134 P CB 0.441 32.230 31.700 0.149 0.000 0.897 135 L N 6.896 128.193 121.223 0.124 0.000 2.282 135 L HA 0.452 4.792 4.340 -0.000 0.000 0.288 135 L C -1.702 175.215 176.870 0.078 0.000 1.033 135 L CA -2.389 52.502 54.840 0.084 0.000 0.807 135 L CB 1.744 43.872 42.059 0.116 0.000 1.209 135 L HN 0.164 nan 8.230 nan 0.000 0.423 136 P HA 0.083 nan 4.420 nan 0.000 0.278 136 P C -0.349 176.956 177.300 0.009 0.000 1.266 136 P CA -0.302 62.813 63.100 0.025 0.000 0.807 136 P CB 2.554 34.263 31.700 0.015 0.000 1.094 137 V N -0.501 119.410 119.914 -0.006 0.000 3.293 137 V HA 0.134 4.254 4.120 -0.000 0.000 0.381 137 V C 0.403 176.484 176.094 -0.023 0.000 1.465 137 V CA 0.052 62.338 62.300 -0.024 0.000 1.331 137 V CB 0.200 31.994 31.823 -0.048 0.000 1.160 137 V HN 0.643 nan 8.190 nan 0.000 0.565 138 S N 0.000 115.692 115.700 -0.013 0.000 2.498 138 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 138 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 138 S CB 0.000 63.199 63.200 -0.003 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517