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 2xqn_1_M DATA FIRST_RESID -2 DATA SEQUENCE AARMSEQSIC QARAAVMVYD DANKKWVPAG GSTGFSRVHI YHHTGNNTFR DATA SEQUENCE VVGRKIQDHQ VVINCAIPKG LKYNQATQTF HQWRDARQVY GLNFGSKEDA DATA SEQUENCE NVFASAMMHA LEVLNS 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 -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.568 177.584 -0.027 0.000 1.274 -2 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 -2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 -1 A N 0.214 123.010 122.820 -0.040 0.000 3.934 -1 A HA 0.908 5.246 4.320 0.030 0.000 0.163 -1 A C 0.196 177.725 177.584 -0.090 0.000 1.103 -1 A CA -0.004 51.990 52.037 -0.072 0.000 1.170 -1 A CB 0.548 19.486 19.000 -0.103 0.000 1.564 -1 A HN 0.556 nan 8.150 nan 0.000 0.705 0 R N -0.976 119.439 120.500 -0.142 0.000 2.564 0 R HA 0.473 4.831 4.340 0.030 0.000 0.284 0 R C -1.656 174.497 176.300 -0.245 0.000 1.031 0 R CA -0.648 55.354 56.100 -0.164 0.000 0.904 0 R CB 1.541 31.740 30.300 -0.169 0.000 1.199 0 R HN 0.537 nan 8.270 nan 0.000 0.443 1 M N 3.233 122.730 119.600 -0.172 0.000 3.376 1 M HA 0.164 4.662 4.480 0.030 0.000 0.218 1 M C -1.054 175.131 176.300 -0.193 0.000 1.295 1 M CA 0.152 55.374 55.300 -0.130 0.000 1.386 1 M CB -0.574 32.015 32.600 -0.017 0.000 1.205 1 M HN 0.623 nan 8.290 nan 0.000 0.496 2 S N -2.377 113.044 115.700 -0.465 0.000 2.703 2 S HA 0.601 5.089 4.470 0.030 0.000 0.273 2 S C -1.012 173.283 174.600 -0.510 0.000 1.178 2 S CA -1.214 56.775 58.200 -0.351 0.000 0.838 2 S CB 1.647 64.742 63.200 -0.175 0.000 1.178 2 S HN 0.296 nan 8.310 nan 0.000 0.494 3 E N 0.462 120.511 120.200 -0.252 0.000 2.212 3 E HA 0.554 4.922 4.350 0.030 0.000 0.268 3 E C -1.380 175.183 176.600 -0.061 0.000 0.902 3 E CA -0.639 55.665 56.400 -0.161 0.000 0.779 3 E CB 1.423 31.047 29.700 -0.128 0.000 1.172 3 E HN 0.612 nan 8.360 nan 0.000 0.409 4 Q N 1.580 121.427 119.800 0.077 0.000 2.340 4 Q HA 0.333 4.691 4.340 0.030 0.000 0.276 4 Q C -0.992 175.195 176.000 0.311 0.000 1.048 4 Q CA -0.886 55.033 55.803 0.194 0.000 0.832 4 Q CB 1.665 30.441 28.738 0.063 0.000 1.373 4 Q HN 0.395 nan 8.270 nan 0.000 0.409 5 S N 1.463 117.337 115.700 0.290 0.000 2.573 5 S HA 0.006 4.494 4.470 0.030 0.000 0.297 5 S C 0.950 175.590 174.600 0.068 0.000 1.280 5 S CA 0.285 58.483 58.200 -0.003 0.000 1.061 5 S CB -0.100 63.099 63.200 -0.001 0.000 0.812 5 S HN 0.645 nan 8.310 nan 0.000 0.500 6 I N 2.355 122.950 120.570 0.042 0.000 4.181 6 I HA 0.393 4.581 4.170 0.030 0.000 0.331 6 I C 0.365 176.485 176.117 0.005 0.000 1.312 6 I CA -0.485 60.849 61.300 0.057 0.000 1.146 6 I CB 0.212 38.280 38.000 0.114 0.000 1.074 6 I HN 0.686 nan 8.210 nan 0.000 0.402 7 C N -0.422 118.880 119.300 0.003 0.000 3.231 7 C HA 0.571 5.049 4.460 0.030 0.000 0.343 7 C C -1.681 173.316 174.990 0.012 0.000 1.349 7 C CA -0.492 58.523 59.018 -0.004 0.000 1.209 7 C CB 1.646 29.345 27.740 -0.068 0.000 1.475 7 C HN 0.514 nan 8.230 nan 0.000 0.460 8 Q N 1.328 121.116 119.800 -0.021 0.000 2.289 8 Q HA 0.707 5.065 4.340 0.030 0.000 0.270 8 Q C -0.974 175.025 176.000 -0.002 0.000 1.038 8 Q CA 0.131 55.823 55.803 -0.185 0.000 0.812 8 Q CB 2.188 30.805 28.738 -0.202 0.000 1.300 8 Q HN 1.631 nan 8.270 nan 0.000 0.427 9 A N 3.429 126.281 122.820 0.054 0.000 2.587 9 A HA 0.700 5.038 4.320 0.030 0.000 0.293 9 A C -1.423 176.216 177.584 0.091 0.000 1.087 9 A CA -0.714 51.407 52.037 0.140 0.000 0.692 9 A CB 1.776 20.974 19.000 0.330 0.000 1.291 9 A HN 0.668 nan 8.150 nan 0.000 0.407 10 R N 0.595 121.164 120.500 0.116 0.000 2.229 10 R HA 0.659 5.017 4.340 0.030 0.000 0.328 10 R C -0.628 175.777 176.300 0.173 0.000 1.009 10 R CA 0.219 56.375 56.100 0.093 0.000 0.864 10 R CB 1.020 31.319 30.300 -0.002 0.000 1.085 10 R HN 1.182 nan 8.270 nan 0.000 0.453 11 A N 2.707 125.630 122.820 0.172 0.000 2.589 11 A HA 0.636 4.974 4.320 0.030 0.000 0.296 11 A C -1.497 176.052 177.584 -0.058 0.000 1.062 11 A CA -0.659 51.387 52.037 0.014 0.000 0.686 11 A CB 1.627 20.251 19.000 -0.627 0.000 1.282 11 A HN 0.750 nan 8.150 nan 0.000 0.404 12 A N 0.974 123.550 122.820 -0.407 0.000 2.320 12 A HA 0.591 4.929 4.320 0.030 0.000 0.287 12 A C -0.248 177.133 177.584 -0.339 0.000 1.181 12 A CA -0.251 51.453 52.037 -0.556 0.000 0.831 12 A CB 0.032 18.529 19.000 -0.837 0.000 1.102 12 A HN 1.335 nan 8.150 nan 0.000 0.513 13 V N 5.033 124.818 119.914 -0.216 0.000 2.407 13 V HA 0.412 4.550 4.120 0.030 0.000 0.278 13 V C -0.018 176.042 176.094 -0.057 0.000 1.037 13 V CA -0.314 61.907 62.300 -0.132 0.000 0.900 13 V CB 1.065 32.864 31.823 -0.040 0.000 0.983 13 V HN 0.894 nan 8.190 nan 0.000 0.459 14 M N 5.480 125.073 119.600 -0.011 0.000 2.598 14 M HA 0.685 5.183 4.480 0.030 0.000 0.317 14 M C -0.544 175.879 176.300 0.206 0.000 1.179 14 M CA -0.777 54.607 55.300 0.140 0.000 0.936 14 M CB 1.870 34.625 32.600 0.258 0.000 1.713 14 M HN 0.498 nan 8.290 nan 0.000 0.460 15 V N -0.317 119.706 119.914 0.183 0.000 2.769 15 V HA 0.574 4.712 4.120 0.030 0.000 0.312 15 V C -1.470 174.604 176.094 -0.033 0.000 1.061 15 V CA -0.874 61.421 62.300 -0.008 0.000 0.931 15 V CB 2.025 33.730 31.823 -0.197 0.000 1.010 15 V HN 0.778 nan 8.190 nan 0.000 0.433 16 Y N 2.511 122.507 120.300 -0.506 0.000 2.404 16 Y HA 0.444 5.010 4.550 0.028 0.000 0.344 16 Y C 0.369 175.980 175.900 -0.483 0.000 0.995 16 Y CA -0.406 57.204 58.100 -0.816 0.000 1.201 16 Y CB 0.899 38.642 38.460 -1.195 0.000 1.151 16 Y HN 0.939 nan 8.280 nan 0.000 0.517 17 D N 5.178 125.101 120.400 -0.795 0.000 2.374 17 D HA -0.021 4.637 4.640 0.030 0.000 0.240 17 D C 0.506 176.387 176.300 -0.698 0.000 1.229 17 D CA 0.348 54.002 54.000 -0.578 0.000 0.895 17 D CB 0.535 41.076 40.800 -0.430 0.000 1.046 17 D HN 0.736 nan 8.370 nan 0.000 0.498 18 D N 3.115 123.272 120.400 -0.404 0.000 2.149 18 D HA -0.083 4.575 4.640 0.030 0.000 0.201 18 D C 1.770 177.952 176.300 -0.196 0.000 0.972 18 D CA 0.823 54.675 54.000 -0.245 0.000 0.835 18 D CB 0.295 41.052 40.800 -0.072 0.000 0.966 18 D HN 0.531 nan 8.370 nan 0.000 0.476 19 A N 1.048 123.762 122.820 -0.177 0.000 1.903 19 A HA -0.211 4.127 4.320 0.030 0.000 0.219 19 A C 1.874 179.367 177.584 -0.151 0.000 1.191 19 A CA 1.653 53.610 52.037 -0.135 0.000 0.638 19 A CB -0.398 18.532 19.000 -0.117 0.000 0.823 19 A HN 0.264 nan 8.150 nan 0.000 0.451 20 N N -1.006 117.565 118.700 -0.215 0.000 2.205 20 N HA 0.036 4.794 4.740 0.030 0.000 0.201 20 N C -0.684 174.677 175.510 -0.250 0.000 1.128 20 N CA 0.217 53.147 53.050 -0.200 0.000 0.867 20 N CB 0.501 38.881 38.487 -0.178 0.000 0.996 20 N HN 0.211 nan 8.380 nan 0.000 0.503 21 K N 0.913 121.085 120.400 -0.380 0.000 3.585 21 K HA -0.174 4.164 4.320 0.030 0.000 0.275 21 K C -0.416 175.967 176.600 -0.360 0.000 1.026 21 K CA 0.655 56.745 56.287 -0.329 0.000 0.800 21 K CB -1.585 30.863 32.500 -0.087 0.000 1.401 21 K HN 0.454 nan 8.250 nan 0.000 0.453 22 K N 0.256 120.196 120.400 -0.767 0.000 2.584 22 K HA 0.221 4.559 4.320 0.030 0.000 0.260 22 K C -1.256 175.028 176.600 -0.527 0.000 0.949 22 K CA -0.605 55.447 56.287 -0.391 0.000 0.888 22 K CB 0.869 33.217 32.500 -0.253 0.000 1.330 22 K HN 0.111 nan 8.250 nan 0.000 0.432 23 W N 4.400 125.632 121.300 -0.113 0.000 2.266 23 W HA 0.337 5.019 4.660 0.036 0.000 0.317 23 W C 0.397 176.866 176.519 -0.083 0.000 1.310 23 W CA -0.304 57.025 57.345 -0.028 0.000 1.207 23 W CB 1.298 30.783 29.460 0.041 0.000 1.199 23 W HN 0.271 nan 8.180 nan 0.000 0.544 24 V N 2.121 122.130 119.914 0.159 0.000 2.962 24 V HA 0.678 4.816 4.120 0.030 0.000 0.313 24 V C -2.715 173.419 176.094 0.066 0.000 1.099 24 V CA -3.619 58.712 62.300 0.052 0.000 0.971 24 V CB 1.792 33.592 31.823 -0.038 0.000 1.028 24 V HN 0.260 nan 8.190 nan 0.000 0.430 25 P HA 0.325 nan 4.420 nan 0.000 0.268 25 P C -0.071 177.234 177.300 0.009 0.000 1.204 25 P CA 0.428 63.527 63.100 -0.002 0.000 0.768 25 P CB 0.526 32.209 31.700 -0.028 0.000 0.842 26 A N 3.449 126.281 122.820 0.021 0.000 2.498 26 A HA 0.421 4.759 4.320 0.030 0.000 0.239 26 A C 1.589 179.191 177.584 0.030 0.000 1.068 26 A CA 0.680 52.740 52.037 0.039 0.000 0.766 26 A CB -1.257 17.788 19.000 0.076 0.000 1.003 26 A HN 0.872 nan 8.150 nan 0.000 0.497 27 G N 0.872 109.692 108.800 0.034 0.000 2.189 27 G HA2 0.122 4.100 3.960 0.030 0.000 0.267 27 G HA3 0.122 4.100 3.960 0.030 0.000 0.267 27 G C 1.669 176.577 174.900 0.014 0.000 0.975 27 G CA 1.024 46.142 45.100 0.031 0.000 0.644 27 G HN 2.841 nan 8.290 nan 0.000 0.537 28 G N -1.415 107.387 108.800 0.003 0.000 2.198 28 G HA2 0.156 4.134 3.960 0.030 0.000 0.260 28 G HA3 0.156 4.134 3.960 0.030 0.000 0.260 28 G C 0.354 175.249 174.900 -0.008 0.000 1.025 28 G CA 1.359 46.455 45.100 -0.007 0.000 0.769 28 G HN 2.467 nan 8.290 nan 0.000 0.507 29 S N -0.849 114.845 115.700 -0.009 0.000 2.779 29 S HA 0.625 5.113 4.470 0.030 0.000 0.293 29 S C -0.202 174.381 174.600 -0.029 0.000 1.150 29 S CA -0.041 58.151 58.200 -0.013 0.000 1.057 29 S CB 1.857 65.055 63.200 -0.004 0.000 1.021 29 S HN 0.575 nan 8.310 nan 0.000 0.485 30 T N 3.371 117.905 114.554 -0.035 0.000 2.905 30 T HA 0.503 4.871 4.350 0.030 0.000 0.299 30 T C 0.683 175.348 174.700 -0.059 0.000 1.024 30 T CA 1.336 63.403 62.100 -0.055 0.000 1.151 30 T CB -0.226 68.617 68.868 -0.041 0.000 0.987 30 T HN 1.503 nan 8.240 nan 0.000 0.535 31 G N 2.338 111.069 108.800 -0.114 0.000 2.345 31 G HA2 0.279 4.257 3.960 0.030 0.000 0.310 31 G HA3 0.279 4.257 3.960 0.030 0.000 0.310 31 G C -1.370 173.433 174.900 -0.160 0.000 1.476 31 G CA -1.193 43.860 45.100 -0.079 0.000 0.978 31 G HN 0.488 nan 8.290 nan 0.000 0.656 32 F N 1.002 120.935 119.950 -0.030 0.000 2.399 32 F HA 0.649 5.195 4.527 0.031 0.000 0.342 32 F C 1.150 176.931 175.800 -0.031 0.000 1.106 32 F CA 0.273 58.250 58.000 -0.038 0.000 1.196 32 F CB 1.929 40.909 39.000 -0.034 0.000 1.163 32 F HN 0.397 nan 8.300 nan 0.000 0.547 33 S N 1.863 117.646 115.700 0.138 0.000 2.664 33 S HA 0.563 5.051 4.470 0.030 0.000 0.304 33 S C -0.402 174.261 174.600 0.105 0.000 1.099 33 S CA -0.906 57.353 58.200 0.098 0.000 1.003 33 S CB 1.449 64.680 63.200 0.052 0.000 1.092 33 S HN 0.458 nan 8.310 nan 0.000 0.525 34 R N 1.231 121.789 120.500 0.096 0.000 2.234 34 R HA 0.490 4.848 4.340 0.030 0.000 0.324 34 R C -1.313 175.016 176.300 0.047 0.000 1.054 34 R CA -0.221 55.912 56.100 0.054 0.000 0.912 34 R CB 0.656 31.008 30.300 0.086 0.000 1.030 34 R HN 0.300 nan 8.270 nan 0.000 0.455 35 V N 4.459 124.367 119.914 -0.010 0.000 2.417 35 V HA 0.282 4.420 4.120 0.030 0.000 0.291 35 V C -0.090 176.032 176.094 0.047 0.000 1.024 35 V CA -0.784 61.553 62.300 0.062 0.000 0.861 35 V CB 1.411 33.234 31.823 0.000 0.000 0.985 35 V HN 0.716 nan 8.190 nan 0.000 0.436 36 H N 4.182 123.336 119.070 0.139 0.000 2.529 36 H HA 0.585 5.158 4.556 0.029 0.000 0.348 36 H C -0.701 174.568 175.328 -0.098 0.000 1.152 36 H CA -0.533 55.473 56.048 -0.071 0.000 1.202 36 H CB 2.564 32.079 29.762 -0.412 0.000 1.562 36 H HN 0.476 nan 8.280 nan 0.000 0.515 37 I N 3.324 123.853 120.570 -0.068 0.000 2.321 37 I HA 0.102 4.290 4.170 0.030 0.000 0.291 37 I C -0.647 175.356 176.117 -0.189 0.000 0.998 37 I CA -0.559 60.684 61.300 -0.095 0.000 1.227 37 I CB 0.599 38.492 38.000 -0.178 0.000 1.368 37 I HN 0.313 nan 8.210 nan 0.000 0.466 38 Y N 4.794 125.213 120.300 0.198 0.000 2.323 38 Y HA 0.305 4.872 4.550 0.029 0.000 0.331 38 Y C 0.235 176.247 175.900 0.186 0.000 1.092 38 Y CA -0.374 57.822 58.100 0.159 0.000 1.150 38 Y CB 0.769 39.291 38.460 0.104 0.000 1.200 38 Y HN 0.464 nan 8.280 nan 0.000 0.472 39 H N 3.531 122.684 119.070 0.140 0.000 2.476 39 H HA 0.203 4.778 4.556 0.031 0.000 0.328 39 H C -1.091 174.158 175.328 -0.132 0.000 1.073 39 H CA -0.701 55.230 56.048 -0.194 0.000 1.229 39 H CB 0.729 30.380 29.762 -0.186 0.000 1.432 39 H HN 0.672 nan 8.280 nan 0.000 0.477 40 H N 5.149 124.079 119.070 -0.233 0.000 2.690 40 H HA 0.060 4.634 4.556 0.030 0.000 0.280 40 H C 0.704 175.773 175.328 -0.433 0.000 1.138 40 H CA 0.059 55.949 56.048 -0.263 0.000 1.241 40 H CB 0.929 30.608 29.762 -0.139 0.000 1.394 40 H HN 0.890 nan 8.280 nan 0.000 0.489 41 T N 0.027 114.230 114.554 -0.584 0.000 2.951 41 T HA -0.051 4.317 4.350 0.030 0.000 0.268 41 T C 2.180 176.774 174.700 -0.177 0.000 1.073 41 T CA 0.772 62.556 62.100 -0.526 0.000 1.134 41 T CB -0.146 68.442 68.868 -0.466 0.000 0.884 41 T HN 0.527 nan 8.240 nan 0.000 0.479 42 G N 1.848 110.592 108.800 -0.093 0.000 2.418 42 G HA2 -0.173 3.805 3.960 0.030 0.000 0.217 42 G HA3 -0.173 3.805 3.960 0.030 0.000 0.217 42 G C 1.614 176.583 174.900 0.115 0.000 1.158 42 G CA 0.566 45.696 45.100 0.050 0.000 0.771 42 G HN 0.526 nan 8.290 nan 0.000 0.545 43 N N 0.506 119.333 118.700 0.212 0.000 2.254 43 N HA 0.017 4.776 4.740 0.030 0.000 0.190 43 N C 0.268 175.782 175.510 0.006 0.000 1.107 43 N CA -0.138 52.916 53.050 0.008 0.000 0.869 43 N CB 0.040 38.399 38.487 -0.213 0.000 0.983 43 N HN 0.132 nan 8.380 nan 0.000 0.487 44 N N 1.637 120.353 118.700 0.027 0.000 2.688 44 N HA -0.136 4.622 4.740 0.030 0.000 0.258 44 N C -0.691 174.823 175.510 0.006 0.000 1.016 44 N CA 1.071 54.141 53.050 0.034 0.000 0.747 44 N CB -0.999 37.538 38.487 0.084 0.000 0.895 44 N HN 0.398 nan 8.380 nan 0.000 0.543 45 T N -2.292 112.231 114.554 -0.052 0.000 2.912 45 T HA 0.802 5.170 4.350 0.030 0.000 0.288 45 T C -0.314 174.303 174.700 -0.140 0.000 1.030 45 T CA -0.690 61.400 62.100 -0.016 0.000 1.020 45 T CB 1.760 70.617 68.868 -0.019 0.000 1.056 45 T HN 0.088 nan 8.240 nan 0.000 0.480 46 F N 0.666 120.668 119.950 0.087 0.000 2.565 46 F HA 0.716 5.262 4.527 0.030 0.000 0.313 46 F C 0.418 176.255 175.800 0.062 0.000 1.091 46 F CA -1.012 57.032 58.000 0.074 0.000 0.915 46 F CB 2.421 41.387 39.000 -0.057 0.000 1.208 46 F HN 0.841 nan 8.300 nan 0.000 0.453 47 R N 0.630 121.308 120.500 0.297 0.000 2.808 47 R HA 0.903 5.261 4.340 0.030 0.000 0.272 47 R C -2.245 174.193 176.300 0.229 0.000 0.995 47 R CA -0.992 55.242 56.100 0.223 0.000 0.917 47 R CB 1.722 32.144 30.300 0.203 0.000 1.217 47 R HN 0.384 nan 8.270 nan 0.000 0.471 48 V N 1.894 121.920 119.914 0.187 0.000 2.427 48 V HA 0.446 4.584 4.120 0.030 0.000 0.286 48 V C -0.541 175.716 176.094 0.271 0.000 1.034 48 V CA -0.615 61.819 62.300 0.223 0.000 0.893 48 V CB 1.609 33.559 31.823 0.212 0.000 0.982 48 V HN 0.543 nan 8.190 nan 0.000 0.452 49 V N 3.501 123.605 119.914 0.317 0.000 2.577 49 V HA 0.783 4.921 4.120 0.030 0.000 0.303 49 V C 0.364 176.634 176.094 0.293 0.000 1.042 49 V CA -0.394 62.101 62.300 0.325 0.000 0.872 49 V CB 1.944 34.035 31.823 0.446 0.000 0.998 49 V HN 0.964 nan 8.190 nan 0.000 0.423 50 G N 4.064 112.999 108.800 0.226 0.000 2.557 50 G HA2 0.691 4.669 3.960 0.030 0.000 0.310 50 G HA3 0.691 4.669 3.960 0.030 0.000 0.310 50 G C -0.772 174.229 174.900 0.168 0.000 1.328 50 G CA -0.722 44.486 45.100 0.180 0.000 0.945 50 G HN 0.583 nan 8.290 nan 0.000 0.494 51 R N 1.995 122.604 120.500 0.182 0.000 2.445 51 R HA 0.305 4.663 4.340 0.030 0.000 0.308 51 R C -0.106 176.273 176.300 0.131 0.000 0.961 51 R CA -0.828 55.375 56.100 0.171 0.000 0.862 51 R CB 2.468 32.907 30.300 0.231 0.000 1.144 51 R HN 0.438 nan 8.270 nan 0.000 0.447 52 K N 1.955 122.405 120.400 0.084 0.000 2.414 52 K HA 0.022 4.360 4.320 0.030 0.000 0.272 52 K C 1.232 177.830 176.600 -0.004 0.000 0.993 52 K CA 0.133 56.444 56.287 0.039 0.000 0.964 52 K CB 0.658 33.164 32.500 0.010 0.000 0.925 52 K HN 0.512 nan 8.250 nan 0.000 0.487 53 I N 1.781 122.355 120.570 0.006 0.000 2.353 53 I HA -0.260 3.928 4.170 0.030 0.000 0.248 53 I C 2.118 178.133 176.117 -0.170 0.000 1.119 53 I CA 1.275 62.554 61.300 -0.036 0.000 1.417 53 I CB -0.177 37.845 38.000 0.036 0.000 1.078 53 I HN 0.637 nan 8.210 nan 0.000 0.421 54 Q N 0.034 119.762 119.800 -0.120 0.000 2.172 54 Q HA -0.196 4.162 4.340 0.030 0.000 0.200 54 Q C 1.441 177.302 176.000 -0.231 0.000 0.964 54 Q CA 1.281 57.005 55.803 -0.132 0.000 0.855 54 Q CB 0.135 28.840 28.738 -0.054 0.000 0.918 54 Q HN 0.391 nan 8.270 nan 0.000 0.444 55 D N -1.847 118.401 120.400 -0.254 0.000 2.514 55 D HA -0.036 4.622 4.640 0.030 0.000 0.249 55 D C 0.151 176.379 176.300 -0.120 0.000 1.036 55 D CA 0.491 54.405 54.000 -0.143 0.000 0.911 55 D CB 0.499 41.271 40.800 -0.047 0.000 1.145 55 D HN 0.170 nan 8.370 nan 0.000 0.495 56 H N -1.037 118.069 119.070 0.059 0.000 3.631 56 H HA -0.186 4.388 4.556 0.030 0.000 0.202 56 H C 0.300 175.668 175.328 0.066 0.000 1.029 56 H CA 1.011 57.099 56.048 0.067 0.000 1.208 56 H CB -2.272 27.526 29.762 0.061 0.000 1.124 56 H HN 0.182 nan 8.280 nan 0.000 0.329 57 Q N 1.282 121.150 119.800 0.114 0.000 2.263 57 Q HA 0.311 4.669 4.340 0.030 0.000 0.289 57 Q C 0.510 176.572 176.000 0.103 0.000 1.061 57 Q CA 0.318 56.178 55.803 0.094 0.000 0.927 57 Q CB 0.607 29.380 28.738 0.059 0.000 1.154 57 Q HN 0.287 nan 8.270 nan 0.000 0.378 58 V N 5.617 125.594 119.914 0.105 0.000 2.555 58 V HA 0.155 4.293 4.120 0.030 0.000 0.286 58 V C 1.255 177.408 176.094 0.099 0.000 1.044 58 V CA 0.879 63.247 62.300 0.113 0.000 1.026 58 V CB 1.211 33.100 31.823 0.112 0.000 0.981 58 V HN 0.914 nan 8.190 nan 0.000 0.480 59 V N 2.834 122.811 119.914 0.105 0.000 3.485 59 V HA 0.576 4.714 4.120 0.030 0.000 0.280 59 V C 0.199 176.368 176.094 0.126 0.000 1.495 59 V CA 0.229 62.587 62.300 0.097 0.000 1.018 59 V CB 0.165 32.030 31.823 0.070 0.000 0.818 59 V HN 0.604 nan 8.190 nan 0.000 0.436 60 I N 1.339 121.994 120.570 0.142 0.000 2.841 60 I HA 0.693 4.881 4.170 0.030 0.000 0.298 60 I C -2.056 174.158 176.117 0.163 0.000 1.304 60 I CA -0.558 60.840 61.300 0.164 0.000 1.019 60 I CB 2.428 40.541 38.000 0.189 0.000 1.282 60 I HN 0.277 nan 8.210 nan 0.000 0.432 61 N N 5.737 124.526 118.700 0.148 0.000 3.112 61 N HA 0.322 5.080 4.740 0.030 0.000 0.231 61 N C -1.730 173.851 175.510 0.118 0.000 1.385 61 N CA -0.496 52.641 53.050 0.146 0.000 0.790 61 N CB 0.982 39.547 38.487 0.130 0.000 1.563 61 N HN 0.772 nan 8.380 nan 0.000 0.613 62 C N 2.011 121.382 119.300 0.119 0.000 2.535 62 C HA 0.979 5.457 4.460 0.030 0.000 0.319 62 C C 0.925 175.966 174.990 0.086 0.000 1.171 62 C CA -0.827 58.241 59.018 0.083 0.000 1.394 62 C CB 0.320 28.087 27.740 0.044 0.000 1.990 62 C HN 0.866 nan 8.230 nan 0.000 0.466 63 A N 3.539 126.403 122.820 0.075 0.000 2.520 63 A HA 0.472 4.810 4.320 0.030 0.000 0.235 63 A C -0.002 177.609 177.584 0.045 0.000 1.065 63 A CA -0.011 52.070 52.037 0.073 0.000 0.764 63 A CB 0.012 19.048 19.000 0.060 0.000 1.002 63 A HN 0.960 nan 8.150 nan 0.000 0.502 64 I N 4.223 124.819 120.570 0.044 0.000 2.291 64 I HA 0.216 4.404 4.170 0.030 0.000 0.290 64 I C -1.749 174.359 176.117 -0.016 0.000 1.050 64 I CA -1.778 59.499 61.300 -0.039 0.000 1.245 64 I CB 1.238 39.180 38.000 -0.096 0.000 1.405 64 I HN 0.521 nan 8.210 nan 0.000 0.478 65 P HA 0.039 nan 4.420 nan 0.000 0.271 65 P C 0.485 177.770 177.300 -0.024 0.000 1.216 65 P CA -0.383 62.718 63.100 0.002 0.000 0.771 65 P CB 1.131 32.846 31.700 0.025 0.000 0.864 66 K N 2.674 123.068 120.400 -0.010 0.000 2.163 66 K HA -0.209 4.129 4.320 0.030 0.000 0.210 66 K C 1.758 178.340 176.600 -0.030 0.000 1.048 66 K CA 2.301 58.573 56.287 -0.024 0.000 0.928 66 K CB -0.848 31.651 32.500 -0.003 0.000 0.716 66 K HN 0.681 nan 8.250 nan 0.000 0.459 67 G N 0.715 109.510 108.800 -0.008 0.000 2.712 67 G HA2 -0.034 3.944 3.960 0.030 0.000 0.212 67 G HA3 -0.034 3.944 3.960 0.030 0.000 0.212 67 G C 0.242 175.149 174.900 0.011 0.000 1.142 67 G CA -0.341 44.762 45.100 0.004 0.000 0.789 67 G HN 0.228 nan 8.290 nan 0.000 0.535 68 L N 2.263 123.484 121.223 -0.003 0.000 2.706 68 L HA 0.080 4.438 4.340 0.030 0.000 0.282 68 L C 0.253 177.153 176.870 0.051 0.000 1.219 68 L CA 0.301 55.153 54.840 0.019 0.000 0.935 68 L CB 0.200 42.218 42.059 -0.067 0.000 1.204 68 L HN -0.104 nan 8.230 nan 0.000 0.491 69 K N 5.584 126.049 120.400 0.109 0.000 2.263 69 K HA 0.182 4.521 4.320 0.030 0.000 0.282 69 K C -0.716 176.010 176.600 0.209 0.000 1.089 69 K CA -0.368 55.995 56.287 0.127 0.000 0.907 69 K CB 0.230 32.798 32.500 0.112 0.000 1.148 69 K HN 0.462 nan 8.250 nan 0.000 0.470 70 Y N 3.277 123.605 120.300 0.046 0.000 2.504 70 Y HA 0.336 4.903 4.550 0.030 0.000 0.339 70 Y C -0.096 175.850 175.900 0.077 0.000 0.974 70 Y CA -1.231 56.916 58.100 0.078 0.000 1.232 70 Y CB 0.511 38.943 38.460 -0.045 0.000 1.108 70 Y HN 0.657 nan 8.280 nan 0.000 0.509 71 N N 4.959 123.582 118.700 -0.129 0.000 2.426 71 N HA 0.133 4.891 4.740 0.030 0.000 0.257 71 N C -1.059 174.316 175.510 -0.226 0.000 1.002 71 N CA -0.287 52.704 53.050 -0.098 0.000 0.942 71 N CB 0.867 39.370 38.487 0.026 0.000 1.112 71 N HN 0.707 nan 8.380 nan 0.000 0.499 72 Q N 3.242 122.913 119.800 -0.215 0.000 3.027 72 Q HA 0.230 4.588 4.340 0.030 0.000 0.260 72 Q C 0.900 176.930 176.000 0.050 0.000 1.379 72 Q CA -0.410 55.261 55.803 -0.221 0.000 1.038 72 Q CB 0.384 28.930 28.738 -0.320 0.000 1.578 72 Q HN 0.758 nan 8.270 nan 0.000 0.571 73 A N 1.861 124.763 122.820 0.136 0.000 1.892 73 A HA -0.163 4.175 4.320 0.030 0.000 0.218 73 A C 1.448 179.132 177.584 0.167 0.000 1.188 73 A CA 2.179 54.315 52.037 0.164 0.000 0.631 73 A CB -0.164 18.980 19.000 0.240 0.000 0.822 73 A HN 0.625 nan 8.150 nan 0.000 0.447 74 T N -5.746 108.953 114.554 0.241 0.000 2.742 74 T HA 0.425 4.793 4.350 0.030 0.000 0.282 74 T C 0.529 175.370 174.700 0.236 0.000 1.025 74 T CA 0.193 62.403 62.100 0.184 0.000 1.020 74 T CB 1.290 70.240 68.868 0.136 0.000 1.317 74 T HN 0.165 nan 8.240 nan 0.000 0.538 75 Q N -0.138 119.765 119.800 0.171 0.000 2.297 75 Q HA 0.021 4.379 4.340 0.030 0.000 0.204 75 Q C 1.169 177.275 176.000 0.177 0.000 0.962 75 Q CA 1.597 57.504 55.803 0.173 0.000 0.879 75 Q CB -0.089 28.710 28.738 0.102 0.000 0.947 75 Q HN 0.901 nan 8.270 nan 0.000 0.462 76 T N -3.070 111.580 114.554 0.160 0.000 3.275 76 T HA 0.272 4.640 4.350 0.030 0.000 0.298 76 T C -0.606 174.228 174.700 0.224 0.000 0.988 76 T CA -0.564 61.626 62.100 0.149 0.000 0.936 76 T CB 0.009 68.971 68.868 0.157 0.000 1.159 76 T HN 0.109 nan 8.240 nan 0.000 0.519 77 F N 2.395 122.354 119.950 0.015 0.000 2.507 77 F HA 0.611 5.152 4.527 0.024 0.000 0.328 77 F C -0.556 175.313 175.800 0.114 0.000 1.136 77 F CA -0.891 57.073 58.000 -0.060 0.000 0.930 77 F CB 1.337 40.249 39.000 -0.146 0.000 1.166 77 F HN 0.221 nan 8.300 nan 0.000 0.436 78 H N 3.808 122.626 119.070 -0.420 0.000 2.747 78 H HA 0.636 5.209 4.556 0.029 0.000 0.371 78 H C -1.101 173.957 175.328 -0.450 0.000 1.161 78 H CA -1.067 54.804 56.048 -0.295 0.000 1.167 78 H CB 2.282 31.971 29.762 -0.123 0.000 1.732 78 H HN 0.602 nan 8.280 nan 0.000 0.544 79 Q N 1.054 120.815 119.800 -0.066 0.000 2.590 79 Q HA 0.492 4.850 4.340 0.030 0.000 0.295 79 Q C -1.783 174.412 176.000 0.325 0.000 0.973 79 Q CA -1.333 54.500 55.803 0.051 0.000 0.768 79 Q CB 2.772 31.582 28.738 0.121 0.000 1.479 79 Q HN 0.783 nan 8.270 nan 0.000 0.419 80 W N -0.963 120.421 121.300 0.139 0.000 3.319 80 W HA 0.589 5.261 4.660 0.019 0.000 0.300 80 W C -1.931 174.734 176.519 0.244 0.000 1.244 80 W CA -0.920 56.520 57.345 0.158 0.000 1.193 80 W CB 0.720 30.284 29.460 0.173 0.000 1.359 80 W HN 0.814 nan 8.180 nan 0.000 0.568 81 R N 1.706 122.389 120.500 0.305 0.000 2.573 81 R HA 0.637 4.995 4.340 0.030 0.000 0.272 81 R C -0.365 176.164 176.300 0.382 0.000 1.009 81 R CA -0.576 55.671 56.100 0.245 0.000 1.059 81 R CB 1.174 31.566 30.300 0.154 0.000 1.112 81 R HN 0.604 nan 8.270 nan 0.000 0.517 82 D N 0.711 121.323 120.400 0.353 0.000 2.577 82 D HA 0.298 4.956 4.640 0.030 0.000 0.248 82 D C 0.843 177.251 176.300 0.179 0.000 1.181 82 D CA -0.457 53.711 54.000 0.280 0.000 1.083 82 D CB -0.243 40.740 40.800 0.306 0.000 1.198 82 D HN 0.366 nan 8.370 nan 0.000 0.626 83 A N -0.799 122.108 122.820 0.145 0.000 1.873 83 A HA -0.098 4.240 4.320 0.030 0.000 0.215 83 A C 1.982 179.613 177.584 0.078 0.000 1.186 83 A CA 1.141 53.236 52.037 0.097 0.000 0.616 83 A CB -0.494 18.554 19.000 0.080 0.000 0.823 83 A HN 0.360 nan 8.150 nan 0.000 0.442 84 R N -0.835 119.718 120.500 0.088 0.000 2.317 84 R HA 0.281 4.639 4.340 0.030 0.000 0.208 84 R C 0.109 176.414 176.300 0.009 0.000 0.914 84 R CA 0.263 56.392 56.100 0.048 0.000 1.060 84 R CB -0.174 30.157 30.300 0.051 0.000 1.015 84 R HN 0.726 nan 8.270 nan 0.000 0.498 85 Q N -0.644 119.171 119.800 0.024 0.000 2.686 85 Q HA 0.203 4.561 4.340 0.030 0.000 0.266 85 Q C -1.784 174.119 176.000 -0.162 0.000 0.965 85 Q CA -0.346 55.381 55.803 -0.127 0.000 0.894 85 Q CB 2.244 30.789 28.738 -0.323 0.000 1.583 85 Q HN -0.098 nan 8.270 nan 0.000 0.405 86 V N 3.034 122.783 119.914 -0.275 0.000 2.465 86 V HA 0.491 4.629 4.120 0.030 0.000 0.279 86 V C -1.035 174.807 176.094 -0.420 0.000 1.045 86 V CA -0.146 62.009 62.300 -0.243 0.000 0.938 86 V CB 0.525 32.220 31.823 -0.214 0.000 0.986 86 V HN 0.587 nan 8.190 nan 0.000 0.467 87 Y N 1.852 121.918 120.300 -0.389 0.000 2.499 87 Y HA 0.810 5.371 4.550 0.019 0.000 0.347 87 Y C 0.566 176.117 175.900 -0.582 0.000 0.987 87 Y CA -0.597 57.181 58.100 -0.537 0.000 1.044 87 Y CB 2.546 40.364 38.460 -1.070 0.000 1.245 87 Y HN 0.775 nan 8.280 nan 0.000 0.461 88 G N 1.931 110.609 108.800 -0.204 0.000 2.660 88 G HA2 0.743 4.721 3.960 0.030 0.000 0.294 88 G HA3 0.743 4.721 3.960 0.030 0.000 0.294 88 G C -2.148 172.378 174.900 -0.623 0.000 1.369 88 G CA -0.960 43.794 45.100 -0.577 0.000 0.912 88 G HN 0.510 nan 8.290 nan 0.000 0.479 89 L N 1.207 121.854 121.223 -0.960 0.000 2.381 89 L HA 0.430 4.788 4.340 0.030 0.000 0.274 89 L C -0.777 175.448 176.870 -1.075 0.000 0.988 89 L CA -1.078 53.215 54.840 -0.911 0.000 0.824 89 L CB 2.367 43.812 42.059 -1.023 0.000 1.263 89 L HN 0.356 nan 8.230 nan 0.000 0.410 90 N N 2.905 121.239 118.700 -0.611 0.000 2.589 90 N HA 0.346 5.104 4.740 0.030 0.000 0.232 90 N C -0.813 174.572 175.510 -0.208 0.000 1.015 90 N CA -0.274 52.656 53.050 -0.201 0.000 0.931 90 N CB 0.305 38.764 38.487 -0.046 0.000 1.150 90 N HN 0.237 nan 8.380 nan 0.000 0.512 91 F N 0.221 120.155 119.950 -0.027 0.000 2.506 91 F HA 0.213 4.757 4.527 0.028 0.000 0.351 91 F C 2.030 177.917 175.800 0.145 0.000 1.136 91 F CA -0.055 57.958 58.000 0.021 0.000 1.298 91 F CB 0.762 39.705 39.000 -0.095 0.000 1.145 91 F HN 0.482 nan 8.300 nan 0.000 0.593 92 G N 0.711 109.680 108.800 0.282 0.000 2.408 92 G HA2 -0.018 3.961 3.960 0.030 0.000 0.217 92 G HA3 -0.018 3.961 3.960 0.030 0.000 0.217 92 G C 0.199 175.113 174.900 0.023 0.000 1.150 92 G CA 0.823 45.926 45.100 0.005 0.000 0.776 92 G HN 0.619 nan 8.290 nan 0.000 0.542 93 S N -1.930 113.807 115.700 0.062 0.000 2.632 93 S HA 0.521 5.009 4.470 0.030 0.000 0.289 93 S C 0.463 175.083 174.600 0.033 0.000 1.115 93 S CA -0.730 57.488 58.200 0.030 0.000 0.889 93 S CB 2.440 65.638 63.200 -0.003 0.000 1.116 93 S HN 0.077 nan 8.310 nan 0.000 0.486 94 K N 0.543 120.952 120.400 0.014 0.000 2.113 94 K HA -0.186 4.152 4.320 0.030 0.000 0.208 94 K C 1.965 178.539 176.600 -0.043 0.000 1.047 94 K CA 1.875 58.159 56.287 -0.005 0.000 0.928 94 K CB -0.244 32.259 32.500 0.006 0.000 0.716 94 K HN 0.775 nan 8.250 nan 0.000 0.446 95 E N 1.540 121.722 120.200 -0.031 0.000 2.058 95 E HA -0.217 4.151 4.350 0.030 0.000 0.194 95 E C 1.418 177.981 176.600 -0.062 0.000 0.997 95 E CA 1.802 58.179 56.400 -0.038 0.000 0.801 95 E CB -0.110 29.577 29.700 -0.021 0.000 0.746 95 E HN 0.202 nan 8.360 nan 0.000 0.450 96 D N -0.234 120.134 120.400 -0.052 0.000 2.144 96 D HA -0.137 4.521 4.640 0.030 0.000 0.200 96 D C 1.781 177.861 176.300 -0.367 0.000 0.978 96 D CA 1.335 55.308 54.000 -0.046 0.000 0.833 96 D CB -0.131 40.745 40.800 0.125 0.000 0.961 96 D HN 0.360 nan 8.370 nan 0.000 0.470 97 A N 1.542 123.978 122.820 -0.640 0.000 1.877 97 A HA -0.197 4.141 4.320 0.030 0.000 0.216 97 A C 2.027 179.397 177.584 -0.358 0.000 1.186 97 A CA 1.282 52.653 52.037 -1.109 0.000 0.620 97 A CB -0.409 18.180 19.000 -0.685 0.000 0.822 97 A HN 0.113 nan 8.150 nan 0.000 0.443 98 N N 0.238 118.840 118.700 -0.163 0.000 2.058 98 N HA -0.127 4.631 4.740 0.030 0.000 0.191 98 N C 1.787 177.262 175.510 -0.058 0.000 1.037 98 N CA 1.631 54.645 53.050 -0.060 0.000 0.848 98 N CB -0.823 37.638 38.487 -0.043 0.000 1.021 98 N HN 0.234 nan 8.380 nan 0.000 0.422 99 V N 1.267 121.143 119.914 -0.064 0.000 2.214 99 V HA -0.255 3.883 4.120 0.030 0.000 0.247 99 V C 2.051 178.123 176.094 -0.036 0.000 1.051 99 V CA 1.702 63.976 62.300 -0.045 0.000 1.003 99 V CB -0.799 31.012 31.823 -0.019 0.000 0.635 99 V HN 0.151 nan 8.190 nan 0.000 0.447 100 F N 0.862 120.725 119.950 -0.144 0.000 2.087 100 F HA -0.311 4.232 4.527 0.027 0.000 0.299 100 F C 2.289 178.019 175.800 -0.116 0.000 1.100 100 F CA 1.937 59.885 58.000 -0.087 0.000 1.226 100 F CB -0.656 38.359 39.000 0.025 0.000 0.983 100 F HN 0.103 nan 8.300 nan 0.000 0.479 101 A N -0.499 122.381 122.820 0.099 0.000 1.859 101 A HA -0.256 4.082 4.320 0.030 0.000 0.217 101 A C 2.350 179.830 177.584 -0.174 0.000 1.198 101 A CA 2.463 54.498 52.037 -0.002 0.000 0.629 101 A CB -1.458 17.607 19.000 0.108 0.000 0.830 101 A HN 0.445 nan 8.150 nan 0.000 0.446 102 S N -0.009 115.616 115.700 -0.125 0.000 2.378 102 S HA -0.247 4.241 4.470 0.030 0.000 0.229 102 S C 2.277 176.764 174.600 -0.189 0.000 1.052 102 S CA 1.802 59.920 58.200 -0.136 0.000 1.084 102 S CB -0.727 62.406 63.200 -0.111 0.000 0.950 102 S HN 0.913 nan 8.310 nan 0.000 0.440 103 A N 0.897 123.563 122.820 -0.257 0.000 1.902 103 A HA -0.106 4.232 4.320 0.030 0.000 0.217 103 A C 2.127 179.461 177.584 -0.418 0.000 1.181 103 A CA 1.963 53.815 52.037 -0.307 0.000 0.623 103 A CB -0.607 18.166 19.000 -0.377 0.000 0.818 103 A HN 0.438 nan 8.150 nan 0.000 0.443 104 M N -0.763 118.483 119.600 -0.591 0.000 2.067 104 M HA -0.114 4.384 4.480 0.030 0.000 0.260 104 M C 2.034 178.029 176.300 -0.507 0.000 1.069 104 M CA 1.785 56.673 55.300 -0.686 0.000 1.117 104 M CB -0.500 31.488 32.600 -1.020 0.000 1.334 104 M HN 0.327 nan 8.290 nan 0.000 0.407 105 M N -1.140 118.238 119.600 -0.371 0.000 2.106 105 M HA -0.240 4.258 4.480 0.030 0.000 0.259 105 M C 2.408 178.574 176.300 -0.223 0.000 1.068 105 M CA 2.236 57.389 55.300 -0.244 0.000 1.100 105 M CB -2.075 30.434 32.600 -0.151 0.000 1.351 105 M HN 0.541 nan 8.290 nan 0.000 0.404 106 H N 0.521 119.413 119.070 -0.296 0.000 2.353 106 H HA -0.001 4.574 4.556 0.030 0.000 0.300 106 H C 1.921 177.010 175.328 -0.399 0.000 1.090 106 H CA 2.396 58.279 56.048 -0.276 0.000 1.327 106 H CB 0.001 29.630 29.762 -0.222 0.000 1.383 106 H HN 0.313 nan 8.280 nan 0.000 0.508 107 A N 0.680 123.086 122.820 -0.690 0.000 1.933 107 A HA -0.081 4.257 4.320 0.030 0.000 0.218 107 A C 2.494 179.561 177.584 -0.860 0.000 1.175 107 A CA 1.514 52.810 52.037 -1.236 0.000 0.628 107 A CB -0.773 17.335 19.000 -1.486 0.000 0.814 107 A HN 0.495 nan 8.150 nan 0.000 0.444 108 L N -0.877 120.015 121.223 -0.552 0.000 2.072 108 L HA -0.166 4.192 4.340 0.030 0.000 0.205 108 L C 2.639 179.348 176.870 -0.269 0.000 1.079 108 L CA 1.610 56.239 54.840 -0.353 0.000 0.752 108 L CB -0.589 41.312 42.059 -0.263 0.000 0.906 108 L HN 0.599 nan 8.230 nan 0.000 0.436 109 E N 0.648 120.685 120.200 -0.271 0.000 2.048 109 E HA -0.251 4.117 4.350 0.030 0.000 0.202 109 E C 2.205 178.681 176.600 -0.207 0.000 1.021 109 E CA 2.314 58.592 56.400 -0.205 0.000 0.825 109 E CB -0.037 29.554 29.700 -0.182 0.000 0.756 109 E HN 0.231 nan 8.360 nan 0.000 0.454 110 V N 1.411 121.133 119.914 -0.320 0.000 2.252 110 V HA -0.299 3.839 4.120 0.030 0.000 0.249 110 V C 2.623 178.667 176.094 -0.084 0.000 1.056 110 V CA 2.000 64.179 62.300 -0.203 0.000 1.022 110 V CB -0.539 31.155 31.823 -0.215 0.000 0.641 110 V HN 0.358 nan 8.190 nan 0.000 0.445 111 L N -0.214 120.943 121.223 -0.110 0.000 2.353 111 L HA -0.176 4.182 4.340 0.030 0.000 0.220 111 L C 1.925 178.774 176.870 -0.034 0.000 1.133 111 L CA 1.564 56.387 54.840 -0.028 0.000 0.798 111 L CB -0.555 41.472 42.059 -0.053 0.000 0.922 111 L HN 0.513 nan 8.230 nan 0.000 0.445 112 N N -1.065 117.598 118.700 -0.062 0.000 2.523 112 N HA 0.148 4.906 4.740 0.030 0.000 0.209 112 N C 1.081 176.573 175.510 -0.030 0.000 1.039 112 N CA 0.583 53.608 53.050 -0.042 0.000 1.002 112 N CB -0.300 38.157 38.487 -0.050 0.000 1.270 112 N HN 0.253 nan 8.380 nan 0.000 0.481 113 S N 0.000 115.676 115.700 -0.040 0.000 2.498 113 S HA 0.000 4.488 4.470 0.030 0.000 0.327 113 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 113 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517