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 2z77_1_A DATA FIRST_RESID 6 DATA SEQUENCE QSPALIASQS SWRCVQAHDR EGWLALMADD VVIEDPIGKS VTNPDGSGIK DATA SEQUENCE GKEAVGAFFD THIAANRLTV TCEETFPSSS PDEIAHILVL HSEFDGGFTS DATA SEQUENCE EVRGVFTYRV NKAGLITNMR GYWNLDMMTF GNQ 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.988 176.000 -0.020 0.000 1.003 6 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 6 Q CB 0.000 28.721 28.738 -0.027 0.000 1.108 7 S N 0.952 116.641 115.700 -0.017 0.000 2.603 7 S HA 0.343 4.810 4.470 -0.005 0.000 0.268 7 S C -1.987 172.597 174.600 -0.028 0.000 1.317 7 S CA -0.939 57.252 58.200 -0.015 0.000 1.012 7 S CB 0.833 64.031 63.200 -0.004 0.000 0.926 7 S HN 0.372 nan 8.310 nan 0.000 0.539 8 P HA -0.077 nan 4.420 nan 0.000 0.216 8 P C 1.527 178.803 177.300 -0.039 0.000 1.150 8 P CA 1.825 64.905 63.100 -0.033 0.000 0.837 8 P CB -0.218 31.470 31.700 -0.021 0.000 0.786 9 A N -0.850 121.960 122.820 -0.017 0.000 1.902 9 A HA -0.169 4.148 4.320 -0.005 0.000 0.217 9 A C 2.123 179.676 177.584 -0.053 0.000 1.181 9 A CA 1.375 53.410 52.037 -0.004 0.000 0.623 9 A CB -1.604 17.422 19.000 0.043 0.000 0.818 9 A HN 0.149 nan 8.150 nan 0.000 0.443 10 L N -0.113 121.081 121.223 -0.047 0.000 2.027 10 L HA -0.070 4.267 4.340 -0.005 0.000 0.206 10 L C 2.225 178.984 176.870 -0.185 0.000 1.074 10 L CA 1.649 56.444 54.840 -0.074 0.000 0.745 10 L CB -0.484 41.561 42.059 -0.024 0.000 0.898 10 L HN 0.420 nan 8.230 nan 0.000 0.433 11 I N -0.366 120.117 120.570 -0.145 0.000 2.127 11 I HA -0.350 3.817 4.170 -0.005 0.000 0.241 11 I C 2.625 178.599 176.117 -0.239 0.000 1.075 11 I CA 1.461 62.661 61.300 -0.167 0.000 1.334 11 I CB -0.715 37.221 38.000 -0.107 0.000 1.040 11 I HN 0.358 nan 8.210 nan 0.000 0.405 12 A N 0.571 123.267 122.820 -0.207 0.000 1.892 12 A HA -0.290 4.027 4.320 -0.005 0.000 0.218 12 A C 2.515 179.876 177.584 -0.371 0.000 1.188 12 A CA 2.748 54.653 52.037 -0.220 0.000 0.631 12 A CB -1.093 17.832 19.000 -0.125 0.000 0.822 12 A HN 0.551 nan 8.150 nan 0.000 0.447 13 S N -1.013 114.354 115.700 -0.555 0.000 2.355 13 S HA -0.245 4.222 4.470 -0.005 0.000 0.222 13 S C 2.097 175.683 174.600 -1.689 0.000 1.031 13 S CA 1.495 59.056 58.200 -1.064 0.000 0.993 13 S CB -0.577 61.863 63.200 -1.267 0.000 0.859 13 S HN 0.611 nan 8.310 nan 0.000 0.453 14 Q N 0.814 119.691 119.800 -1.539 0.000 2.135 14 Q HA -0.055 4.282 4.340 -0.005 0.000 0.204 14 Q C 2.331 177.869 176.000 -0.769 0.000 0.981 14 Q CA 1.774 56.675 55.803 -1.504 0.000 0.856 14 Q CB -0.285 28.028 28.738 -0.708 0.000 0.902 14 Q HN 0.658 nan 8.270 nan 0.000 0.425 15 S N -0.081 115.322 115.700 -0.495 0.000 2.383 15 S HA -0.155 4.312 4.470 -0.005 0.000 0.227 15 S C 1.963 176.481 174.600 -0.136 0.000 1.026 15 S CA 1.144 59.203 58.200 -0.236 0.000 0.981 15 S CB -0.259 62.837 63.200 -0.173 0.000 0.818 15 S HN 0.610 nan 8.310 nan 0.000 0.472 16 S N 0.747 116.322 115.700 -0.209 0.000 2.399 16 S HA -0.105 4.362 4.470 -0.005 0.000 0.231 16 S C 1.582 176.352 174.600 0.282 0.000 1.022 16 S CA 0.846 59.106 58.200 0.100 0.000 0.983 16 S CB -0.586 62.682 63.200 0.113 0.000 0.803 16 S HN 0.700 nan 8.310 nan 0.000 0.480 17 W N 1.836 123.197 121.300 0.101 0.000 2.453 17 W HA 0.323 4.982 4.660 -0.002 0.000 0.289 17 W C 2.738 179.278 176.519 0.036 0.000 1.215 17 W CA -0.054 57.316 57.345 0.042 0.000 1.297 17 W CB -1.158 28.271 29.460 -0.051 0.000 1.113 17 W HN 0.368 nan 8.180 nan 0.000 0.551 18 R N 0.639 121.240 120.500 0.169 0.000 2.073 18 R HA -0.144 4.193 4.340 -0.005 0.000 0.234 18 R C 2.138 178.501 176.300 0.105 0.000 1.134 18 R CA 2.203 58.364 56.100 0.100 0.000 0.952 18 R CB -0.733 29.590 30.300 0.038 0.000 0.850 18 R HN 0.067 nan 8.270 nan 0.000 0.433 19 C N 0.094 119.494 119.300 0.166 0.000 2.413 19 C HA -0.097 4.360 4.460 -0.005 0.000 0.277 19 C C 2.704 177.849 174.990 0.258 0.000 1.265 19 C CA 0.970 60.126 59.018 0.230 0.000 1.752 19 C CB -0.945 27.011 27.740 0.359 0.000 1.998 19 C HN 0.598 nan 8.230 nan 0.000 0.489 20 V N 0.762 120.816 119.914 0.233 0.000 2.871 20 V HA -0.155 3.962 4.120 -0.005 0.000 0.256 20 V C 2.347 178.432 176.094 -0.014 0.000 1.082 20 V CA 2.197 64.537 62.300 0.067 0.000 1.105 20 V CB -0.795 30.979 31.823 -0.082 0.000 0.713 20 V HN 0.643 nan 8.190 nan 0.000 0.473 21 Q N 1.658 121.462 119.800 0.006 0.000 2.079 21 Q HA -0.095 4.242 4.340 -0.005 0.000 0.200 21 Q C 2.075 177.938 176.000 -0.228 0.000 0.974 21 Q CA 2.513 58.274 55.803 -0.069 0.000 0.840 21 Q CB -0.485 28.243 28.738 -0.016 0.000 0.898 21 Q HN 0.721 nan 8.270 nan 0.000 0.430 22 A N 1.469 124.177 122.820 -0.187 0.000 2.239 22 A HA -0.100 4.217 4.320 -0.005 0.000 0.209 22 A C 0.165 177.492 177.584 -0.428 0.000 1.171 22 A CA 0.663 52.529 52.037 -0.285 0.000 0.768 22 A CB -1.116 17.843 19.000 -0.069 0.000 0.790 22 A HN 0.724 nan 8.150 nan 0.000 0.478 23 H N -1.067 118.063 119.070 0.100 0.000 2.445 23 H HA -0.193 4.361 4.556 -0.004 0.000 0.322 23 H C -0.818 174.671 175.328 0.269 0.000 1.053 23 H CA 0.710 56.857 56.048 0.164 0.000 1.109 23 H CB -1.684 28.100 29.762 0.035 0.000 1.546 23 H HN 0.489 nan 8.280 nan 0.000 0.397 24 D N 1.028 121.637 120.400 0.348 0.000 2.485 24 D HA 0.140 4.777 4.640 -0.005 0.000 0.229 24 D C 1.332 177.625 176.300 -0.012 0.000 1.101 24 D CA -0.613 53.490 54.000 0.172 0.000 0.906 24 D CB 0.448 41.313 40.800 0.108 0.000 1.019 24 D HN 0.545 nan 8.370 nan 0.000 0.516 25 R N 2.752 123.146 120.500 -0.178 0.000 2.075 25 R HA -0.105 4.232 4.340 -0.005 0.000 0.232 25 R C 1.162 177.289 176.300 -0.289 0.000 1.126 25 R CA 1.253 56.949 56.100 -0.673 0.000 0.963 25 R CB 0.248 30.322 30.300 -0.378 0.000 0.858 25 R HN 0.355 nan 8.270 nan 0.000 0.435 26 E N -0.786 119.351 120.200 -0.106 0.000 2.106 26 E HA -0.098 4.249 4.350 -0.005 0.000 0.192 26 E C 1.836 178.422 176.600 -0.024 0.000 0.984 26 E CA 1.178 57.550 56.400 -0.045 0.000 0.806 26 E CB -0.182 29.508 29.700 -0.017 0.000 0.750 26 E HN 0.592 nan 8.360 nan 0.000 0.458 27 G N 0.107 108.905 108.800 -0.003 0.000 2.408 27 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.217 27 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.217 27 G C 1.151 176.081 174.900 0.050 0.000 1.150 27 G CA 0.435 45.547 45.100 0.020 0.000 0.776 27 G HN 0.294 nan 8.290 nan 0.000 0.542 28 W N 1.208 122.416 121.300 -0.155 0.000 2.354 28 W HA 0.034 4.691 4.660 -0.005 0.000 0.315 28 W C 2.374 178.831 176.519 -0.103 0.000 1.206 28 W CA 1.209 58.478 57.345 -0.126 0.000 1.290 28 W CB -0.331 28.981 29.460 -0.247 0.000 1.152 28 W HN 0.111 nan 8.180 nan 0.000 0.489 29 L N 0.432 121.660 121.223 0.009 0.000 2.131 29 L HA -0.167 4.170 4.340 -0.005 0.000 0.210 29 L C 2.615 179.413 176.870 -0.120 0.000 1.092 29 L CA 1.166 55.955 54.840 -0.086 0.000 0.759 29 L CB -1.364 40.698 42.059 0.006 0.000 0.903 29 L HN 0.065 nan 8.230 nan 0.000 0.435 30 A N 0.222 122.992 122.820 -0.084 0.000 2.024 30 A HA -0.152 4.165 4.320 -0.005 0.000 0.220 30 A C 2.191 179.709 177.584 -0.110 0.000 1.164 30 A CA 1.356 53.346 52.037 -0.078 0.000 0.643 30 A CB -0.626 18.343 19.000 -0.051 0.000 0.806 30 A HN 0.434 nan 8.150 nan 0.000 0.451 31 L N -0.768 120.355 121.223 -0.167 0.000 2.395 31 L HA 0.024 4.361 4.340 -0.005 0.000 0.218 31 L C 0.422 177.169 176.870 -0.204 0.000 1.130 31 L CA -0.054 54.670 54.840 -0.193 0.000 0.826 31 L CB -0.392 41.510 42.059 -0.262 0.000 0.941 31 L HN 0.323 nan 8.230 nan 0.000 0.451 32 M N 0.391 119.851 119.600 -0.233 0.000 2.233 32 M HA 0.373 4.850 4.480 -0.005 0.000 0.355 32 M C 0.305 176.530 176.300 -0.124 0.000 1.191 32 M CA -0.566 54.607 55.300 -0.213 0.000 1.101 32 M CB 0.943 33.380 32.600 -0.272 0.000 1.592 32 M HN -0.078 nan 8.290 nan 0.000 0.461 33 A N 2.000 124.763 122.820 -0.095 0.000 2.332 33 A HA 0.259 4.576 4.320 -0.005 0.000 0.258 33 A C 0.714 178.265 177.584 -0.054 0.000 1.087 33 A CA -0.429 51.571 52.037 -0.062 0.000 0.802 33 A CB 0.203 19.175 19.000 -0.047 0.000 1.042 33 A HN 0.847 nan 8.150 nan 0.000 0.489 34 D N 0.412 120.789 120.400 -0.038 0.000 2.221 34 D HA -0.129 4.508 4.640 -0.005 0.000 0.204 34 D C 0.647 176.933 176.300 -0.023 0.000 0.982 34 D CA 1.767 55.751 54.000 -0.027 0.000 0.857 34 D CB 0.012 40.801 40.800 -0.018 0.000 0.934 34 D HN 0.729 nan 8.370 nan 0.000 0.475 35 D N 0.125 120.510 120.400 -0.026 0.000 2.388 35 D HA -0.021 4.616 4.640 -0.005 0.000 0.221 35 D C 0.656 176.938 176.300 -0.031 0.000 1.133 35 D CA -0.428 53.558 54.000 -0.023 0.000 0.831 35 D CB -0.443 40.346 40.800 -0.018 0.000 0.962 35 D HN -0.091 nan 8.370 nan 0.000 0.502 36 V N 0.885 120.772 119.914 -0.045 0.000 2.681 36 V HA -0.016 4.101 4.120 -0.005 0.000 0.306 36 V C -0.287 175.775 176.094 -0.054 0.000 1.077 36 V CA 0.332 62.595 62.300 -0.061 0.000 1.224 36 V CB 0.750 32.514 31.823 -0.098 0.000 0.879 36 V HN 0.092 nan 8.190 nan 0.000 0.494 37 V N 8.258 128.136 119.914 -0.059 0.000 2.487 37 V HA 0.504 4.621 4.120 -0.005 0.000 0.298 37 V C -0.036 176.005 176.094 -0.090 0.000 1.028 37 V CA -0.518 61.744 62.300 -0.064 0.000 0.860 37 V CB 1.745 33.538 31.823 -0.050 0.000 0.991 37 V HN 0.714 nan 8.190 nan 0.000 0.427 38 I N 3.948 124.444 120.570 -0.124 0.000 2.362 38 I HA 0.446 4.613 4.170 -0.005 0.000 0.289 38 I C -0.128 175.896 176.117 -0.155 0.000 0.994 38 I CA -0.336 60.864 61.300 -0.167 0.000 1.158 38 I CB 1.774 39.589 38.000 -0.309 0.000 1.315 38 I HN 0.658 nan 8.210 nan 0.000 0.451 39 E N 4.971 125.106 120.200 -0.109 0.000 2.256 39 E HA 0.204 4.551 4.350 -0.005 0.000 0.243 39 E C -1.198 175.367 176.600 -0.058 0.000 0.925 39 E CA -0.333 56.005 56.400 -0.103 0.000 0.748 39 E CB 1.101 30.718 29.700 -0.139 0.000 1.206 39 E HN 0.369 nan 8.360 nan 0.000 0.428 40 D N 3.887 124.313 120.400 0.045 0.000 2.378 40 D HA 0.192 4.830 4.640 -0.005 0.000 0.265 40 D C -2.571 173.891 176.300 0.270 0.000 1.229 40 D CA -2.170 52.006 54.000 0.292 0.000 0.914 40 D CB 1.085 42.192 40.800 0.512 0.000 1.140 40 D HN 0.120 nan 8.370 nan 0.000 0.516 41 P HA 0.374 nan 4.420 nan 0.000 0.287 41 P C 0.234 177.299 177.300 -0.393 0.000 1.296 41 P CA -0.715 62.025 63.100 -0.600 0.000 0.811 41 P CB 1.428 32.277 31.700 -1.419 0.000 1.211 42 I N -0.138 120.158 120.570 -0.456 0.000 2.618 42 I HA 0.366 4.533 4.170 -0.005 0.000 0.284 42 I C 1.210 177.137 176.117 -0.317 0.000 1.146 42 I CA 1.141 62.219 61.300 -0.371 0.000 1.425 42 I CB -0.879 36.825 38.000 -0.493 0.000 1.383 42 I HN 0.697 nan 8.210 nan 0.000 0.562 43 G N 4.887 113.557 108.800 -0.216 0.000 2.662 43 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.686 43 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.686 43 G C -0.528 174.286 174.900 -0.144 0.000 1.271 43 G CA -0.994 44.006 45.100 -0.167 0.000 0.816 43 G HN 0.648 nan 8.290 nan 0.000 0.608 44 K N 0.470 120.811 120.400 -0.098 0.000 2.405 44 K HA 0.388 4.705 4.320 -0.005 0.000 0.276 44 K C 0.500 177.054 176.600 -0.078 0.000 1.099 44 K CA 1.323 57.570 56.287 -0.068 0.000 1.120 44 K CB 0.226 32.700 32.500 -0.043 0.000 0.877 44 K HN 0.776 nan 8.250 nan 0.000 0.472 45 S N 1.687 117.352 115.700 -0.057 0.000 2.643 45 S HA 0.184 4.651 4.470 -0.005 0.000 0.270 45 S C 1.018 175.644 174.600 0.042 0.000 1.166 45 S CA -0.928 57.250 58.200 -0.036 0.000 0.815 45 S CB 1.221 64.332 63.200 -0.148 0.000 1.139 45 S HN 0.217 nan 8.310 nan 0.000 0.472 46 V N 1.995 121.965 119.914 0.092 0.000 2.317 46 V HA -0.194 3.923 4.120 -0.005 0.000 0.251 46 V C 2.345 178.536 176.094 0.161 0.000 1.065 46 V CA 2.748 65.121 62.300 0.122 0.000 1.049 46 V CB -1.204 30.706 31.823 0.146 0.000 0.651 46 V HN 1.010 nan 8.190 nan 0.000 0.450 47 T N -2.884 111.812 114.554 0.237 0.000 3.144 47 T HA 0.117 4.464 4.350 -0.005 0.000 0.249 47 T C 0.686 175.567 174.700 0.302 0.000 1.089 47 T CA 0.368 62.684 62.100 0.359 0.000 0.989 47 T CB -0.195 69.033 68.868 0.600 0.000 0.992 47 T HN 0.362 nan 8.240 nan 0.000 0.540 48 N N 1.101 119.892 118.700 0.151 0.000 2.700 48 N HA 0.303 5.040 4.740 -0.005 0.000 0.242 48 N C -2.736 172.796 175.510 0.038 0.000 1.541 48 N CA -1.817 51.276 53.050 0.073 0.000 0.764 48 N CB 1.538 40.023 38.487 -0.003 0.000 1.319 48 N HN -0.054 nan 8.380 nan 0.000 0.518 49 P HA -0.084 nan 4.420 nan 0.000 0.215 49 P C 0.593 177.903 177.300 0.017 0.000 1.153 49 P CA 1.338 64.461 63.100 0.038 0.000 0.853 49 P CB 0.235 31.965 31.700 0.050 0.000 0.788 50 D N -2.270 118.138 120.400 0.014 0.000 2.340 50 D HA 0.109 4.746 4.640 -0.005 0.000 0.220 50 D C 1.414 177.705 176.300 -0.015 0.000 1.039 50 D CA 0.570 54.570 54.000 0.001 0.000 0.866 50 D CB -0.923 39.880 40.800 0.005 0.000 0.913 50 D HN 0.241 nan 8.370 nan 0.000 0.523 51 G N -0.393 108.392 108.800 -0.025 0.000 2.179 51 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.260 51 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.260 51 G C 1.077 175.945 174.900 -0.053 0.000 0.977 51 G CA 0.473 45.544 45.100 -0.049 0.000 0.641 51 G HN 0.431 nan 8.290 nan 0.000 0.533 52 S N -0.122 115.557 115.700 -0.036 0.000 2.540 52 S HA 0.511 4.978 4.470 -0.005 0.000 0.218 52 S C 1.228 175.804 174.600 -0.039 0.000 0.977 52 S CA 1.559 59.738 58.200 -0.035 0.000 0.918 52 S CB -0.095 63.092 63.200 -0.021 0.000 0.806 52 S HN 2.351 nan 8.310 nan 0.000 0.496 53 G N 1.425 110.202 108.800 -0.040 0.000 2.663 53 G HA2 -0.121 3.836 3.960 -0.005 0.000 0.686 53 G HA3 -0.121 3.836 3.960 -0.005 0.000 0.686 53 G C -0.915 173.970 174.900 -0.026 0.000 1.288 53 G CA -0.726 44.346 45.100 -0.047 0.000 0.836 53 G HN 0.212 nan 8.290 nan 0.000 0.584 54 I N 0.946 121.486 120.570 -0.049 0.000 2.312 54 I HA 0.339 4.506 4.170 -0.005 0.000 0.291 54 I C 0.633 176.732 176.117 -0.029 0.000 1.031 54 I CA -0.342 60.944 61.300 -0.024 0.000 1.293 54 I CB 0.736 38.691 38.000 -0.076 0.000 1.403 54 I HN 0.427 nan 8.210 nan 0.000 0.484 55 K N 4.890 125.290 120.400 0.001 0.000 2.307 55 K HA 0.714 5.031 4.320 -0.005 0.000 0.263 55 K C 0.259 176.865 176.600 0.011 0.000 0.973 55 K CA -0.663 55.622 56.287 -0.004 0.000 0.846 55 K CB 1.911 34.409 32.500 -0.003 0.000 1.100 55 K HN 0.858 nan 8.250 nan 0.000 0.438 56 G N 2.093 110.894 108.800 0.001 0.000 2.690 56 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.686 56 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.686 56 G C 0.106 175.022 174.900 0.027 0.000 1.277 56 G CA -0.737 44.367 45.100 0.008 0.000 0.799 56 G HN 0.635 nan 8.290 nan 0.000 0.613 57 K N 0.219 120.632 120.400 0.021 0.000 2.097 57 K HA -0.069 4.248 4.320 -0.005 0.000 0.205 57 K C 2.254 178.906 176.600 0.087 0.000 1.050 57 K CA 1.627 57.937 56.287 0.038 0.000 0.938 57 K CB 0.050 32.556 32.500 0.009 0.000 0.718 57 K HN 0.655 nan 8.250 nan 0.000 0.442 58 E N 1.135 121.380 120.200 0.075 0.000 2.038 58 E HA -0.233 4.114 4.350 -0.005 0.000 0.195 58 E C 1.991 178.669 176.600 0.131 0.000 1.000 58 E CA 1.399 57.855 56.400 0.092 0.000 0.803 58 E CB -0.079 29.662 29.700 0.069 0.000 0.750 58 E HN 0.317 nan 8.360 nan 0.000 0.448 59 A N 0.327 123.220 122.820 0.122 0.000 1.877 59 A HA -0.138 4.179 4.320 -0.005 0.000 0.216 59 A C 2.451 180.176 177.584 0.235 0.000 1.186 59 A CA 1.523 53.651 52.037 0.151 0.000 0.620 59 A CB -0.740 18.325 19.000 0.108 0.000 0.822 59 A HN 0.251 nan 8.150 nan 0.000 0.443 60 V N -0.035 120.016 119.914 0.229 0.000 2.490 60 V HA -0.176 3.941 4.120 -0.005 0.000 0.250 60 V C 2.734 179.182 176.094 0.591 0.000 1.061 60 V CA 1.833 64.356 62.300 0.371 0.000 1.064 60 V CB -1.257 30.688 31.823 0.202 0.000 0.670 60 V HN 0.637 nan 8.190 nan 0.000 0.461 61 G N -0.375 108.667 108.800 0.404 0.000 2.421 61 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.216 61 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.216 61 G C 1.808 176.918 174.900 0.350 0.000 1.171 61 G CA 0.992 46.315 45.100 0.371 0.000 0.775 61 G HN 0.591 nan 8.290 nan 0.000 0.543 62 A N 0.615 123.606 122.820 0.285 0.000 1.892 62 A HA -0.069 4.248 4.320 -0.005 0.000 0.218 62 A C 2.192 179.945 177.584 0.281 0.000 1.188 62 A CA 1.819 54.000 52.037 0.240 0.000 0.631 62 A CB -0.711 18.406 19.000 0.196 0.000 0.822 62 A HN 0.459 nan 8.150 nan 0.000 0.447 63 F N -0.627 119.456 119.950 0.220 0.000 2.065 63 F HA -0.228 4.295 4.527 -0.005 0.000 0.298 63 F C 1.980 177.895 175.800 0.193 0.000 1.112 63 F CA 2.271 60.416 58.000 0.243 0.000 1.212 63 F CB -0.502 38.675 39.000 0.295 0.000 0.975 63 F HN 0.294 nan 8.300 nan 0.000 0.476 64 F N 1.389 121.406 119.950 0.111 0.000 2.095 64 F HA -0.260 4.264 4.527 -0.005 0.000 0.298 64 F C 2.259 177.962 175.800 -0.161 0.000 1.104 64 F CA 2.213 60.052 58.000 -0.268 0.000 1.232 64 F CB -0.659 38.123 39.000 -0.364 0.000 0.987 64 F HN -0.029 nan 8.300 nan 0.000 0.475 65 D N -0.428 120.101 120.400 0.216 0.000 2.104 65 D HA -0.163 4.474 4.640 -0.005 0.000 0.194 65 D C 2.308 178.579 176.300 -0.049 0.000 0.994 65 D CA 2.115 56.184 54.000 0.115 0.000 0.830 65 D CB -0.878 40.007 40.800 0.141 0.000 0.959 65 D HN 0.289 nan 8.370 nan 0.000 0.452 66 T N -0.222 114.298 114.554 -0.057 0.000 2.746 66 T HA -0.155 4.192 4.350 -0.005 0.000 0.267 66 T C 1.747 176.295 174.700 -0.253 0.000 1.039 66 T CA 1.304 63.329 62.100 -0.124 0.000 1.142 66 T CB -0.411 68.401 68.868 -0.093 0.000 0.866 66 T HN 0.278 nan 8.240 nan 0.000 0.444 67 H N 0.783 119.610 119.070 -0.405 0.000 2.353 67 H HA 0.054 4.608 4.556 -0.004 0.000 0.300 67 H C 2.057 177.106 175.328 -0.465 0.000 1.090 67 H CA 1.486 57.244 56.048 -0.484 0.000 1.327 67 H CB -0.236 29.112 29.762 -0.689 0.000 1.383 67 H HN 0.504 nan 8.280 nan 0.000 0.508 68 I N -1.807 118.524 120.570 -0.399 0.000 3.684 68 I HA 0.282 4.449 4.170 -0.005 0.000 0.304 68 I C 0.672 176.631 176.117 -0.264 0.000 1.278 68 I CA -0.095 60.973 61.300 -0.387 0.000 1.272 68 I CB 0.180 37.855 38.000 -0.542 0.000 1.029 68 I HN 0.031 nan 8.210 nan 0.000 0.458 69 A N 1.671 124.354 122.820 -0.229 0.000 2.320 69 A HA 0.659 4.977 4.320 -0.005 0.000 0.287 69 A C 1.240 178.722 177.584 -0.170 0.000 1.181 69 A CA 0.130 52.069 52.037 -0.164 0.000 0.831 69 A CB 0.044 18.976 19.000 -0.113 0.000 1.102 69 A HN 1.375 nan 8.150 nan 0.000 0.513 70 A N 2.242 124.982 122.820 -0.134 0.000 2.822 70 A HA -0.118 4.199 4.320 -0.005 0.000 0.287 70 A C 0.142 177.627 177.584 -0.165 0.000 1.479 70 A CA 1.416 53.396 52.037 -0.095 0.000 0.779 70 A CB -2.361 16.624 19.000 -0.025 0.000 1.022 70 A HN 2.679 nan 8.150 nan 0.000 0.532 71 N N -2.949 115.600 118.700 -0.251 0.000 3.340 71 N HA 0.549 5.286 4.740 -0.005 0.000 0.234 71 N C -1.105 174.248 175.510 -0.261 0.000 1.196 71 N CA -0.991 51.836 53.050 -0.371 0.000 0.958 71 N CB 0.586 38.540 38.487 -0.887 0.000 1.608 71 N HN 0.109 nan 8.380 nan 0.000 0.515 72 R N 1.178 121.564 120.500 -0.191 0.000 2.220 72 R HA 0.358 4.695 4.340 -0.005 0.000 0.340 72 R C -0.632 175.603 176.300 -0.108 0.000 1.076 72 R CA -0.335 55.701 56.100 -0.107 0.000 0.920 72 R CB 0.134 30.406 30.300 -0.047 0.000 1.062 72 R HN 0.705 nan 8.270 nan 0.000 0.469 73 L N 3.250 124.405 121.223 -0.114 0.000 2.701 73 L HA 0.257 4.594 4.340 -0.005 0.000 0.237 73 L C -0.495 176.325 176.870 -0.083 0.000 1.204 73 L CA -0.229 54.540 54.840 -0.120 0.000 1.109 73 L CB 0.482 42.437 42.059 -0.174 0.000 1.409 73 L HN 0.622 nan 8.230 nan 0.000 0.428 74 T N 0.872 115.396 114.554 -0.049 0.000 2.830 74 T HA -0.068 4.279 4.350 -0.005 0.000 0.282 74 T C -0.145 174.509 174.700 -0.076 0.000 1.024 74 T CA 0.638 62.706 62.100 -0.054 0.000 1.144 74 T CB 0.798 69.642 68.868 -0.039 0.000 1.035 74 T HN 0.267 nan 8.240 nan 0.000 0.507 75 V N 5.498 125.354 119.914 -0.097 0.000 2.447 75 V HA 0.507 4.624 4.120 -0.005 0.000 0.292 75 V C -0.265 175.688 176.094 -0.234 0.000 1.021 75 V CA -0.488 61.709 62.300 -0.171 0.000 0.850 75 V CB 1.801 33.529 31.823 -0.158 0.000 1.005 75 V HN 0.978 nan 8.190 nan 0.000 0.426 76 T N 5.525 119.927 114.554 -0.254 0.000 2.795 76 T HA 0.287 4.634 4.350 -0.005 0.000 0.282 76 T C -0.179 174.274 174.700 -0.413 0.000 0.980 76 T CA -0.270 61.668 62.100 -0.270 0.000 1.012 76 T CB 1.137 69.910 68.868 -0.159 0.000 0.936 76 T HN 0.832 nan 8.240 nan 0.000 0.457 77 C N 4.197 123.171 119.300 -0.544 0.000 2.322 77 C HA 0.252 4.709 4.460 -0.005 0.000 0.343 77 C C 1.864 176.715 174.990 -0.232 0.000 1.190 77 C CA -0.398 58.267 59.018 -0.588 0.000 1.704 77 C CB -1.455 25.698 27.740 -0.978 0.000 2.293 77 C HN 1.140 nan 8.230 nan 0.000 0.523 78 E N 2.775 122.903 120.200 -0.119 0.000 2.076 78 E HA -0.017 4.330 4.350 -0.005 0.000 0.190 78 E C 0.476 177.074 176.600 -0.003 0.000 0.979 78 E CA 0.947 57.327 56.400 -0.034 0.000 0.807 78 E CB 0.279 29.987 29.700 0.014 0.000 0.761 78 E HN 0.872 nan 8.360 nan 0.000 0.454 79 E N -0.705 119.521 120.200 0.043 0.000 2.380 79 E HA 0.215 4.562 4.350 -0.005 0.000 0.281 79 E C -1.752 174.890 176.600 0.070 0.000 0.999 79 E CA -0.508 55.895 56.400 0.005 0.000 0.800 79 E CB 2.027 31.726 29.700 -0.002 0.000 1.228 79 E HN -0.078 nan 8.360 nan 0.000 0.436 80 T N 2.964 117.459 114.554 -0.099 0.000 2.823 80 T HA 0.536 4.883 4.350 -0.005 0.000 0.279 80 T C -1.071 173.400 174.700 -0.382 0.000 0.998 80 T CA -0.341 61.738 62.100 -0.034 0.000 0.994 80 T CB 0.306 69.258 68.868 0.140 0.000 0.960 80 T HN 0.265 nan 8.240 nan 0.000 0.448 81 F N 3.914 123.820 119.950 -0.073 0.000 2.552 81 F HA 0.352 4.876 4.527 -0.004 0.000 0.369 81 F C -2.229 173.530 175.800 -0.068 0.000 1.112 81 F CA -2.302 55.670 58.000 -0.046 0.000 1.129 81 F CB 1.195 40.181 39.000 -0.024 0.000 1.360 81 F HN 0.296 nan 8.300 nan 0.000 0.473 82 P HA 0.136 nan 4.420 nan 0.000 0.269 82 P C 0.031 177.376 177.300 0.075 0.000 1.215 82 P CA -0.034 63.093 63.100 0.046 0.000 0.780 82 P CB 1.111 32.824 31.700 0.023 0.000 0.898 83 S N 0.085 115.819 115.700 0.057 0.000 2.496 83 S HA 0.341 4.808 4.470 -0.005 0.000 0.260 83 S C 0.850 175.473 174.600 0.038 0.000 1.122 83 S CA -0.203 58.028 58.200 0.052 0.000 1.019 83 S CB -0.052 63.176 63.200 0.047 0.000 1.226 83 S HN 0.246 nan 8.310 nan 0.000 0.502 84 S N 0.307 116.026 115.700 0.031 0.000 2.578 84 S HA 0.392 4.859 4.470 -0.005 0.000 0.231 84 S C 0.294 174.907 174.600 0.021 0.000 0.994 84 S CA -0.317 57.897 58.200 0.024 0.000 0.956 84 S CB 0.213 63.426 63.200 0.020 0.000 0.870 84 S HN 0.628 nan 8.310 nan 0.000 0.494 85 S N 2.819 118.534 115.700 0.025 0.000 2.451 85 S HA 0.400 4.867 4.470 -0.005 0.000 0.301 85 S C -1.958 172.656 174.600 0.024 0.000 1.116 85 S CA -1.751 56.463 58.200 0.023 0.000 1.093 85 S CB 1.225 64.442 63.200 0.027 0.000 1.017 85 S HN 0.050 nan 8.310 nan 0.000 0.482 86 P HA 0.116 nan 4.420 nan 0.000 0.237 86 P C -0.086 177.225 177.300 0.018 0.000 1.178 86 P CA 0.537 63.645 63.100 0.014 0.000 0.766 86 P CB 0.151 31.855 31.700 0.007 0.000 0.876 87 D N -0.239 120.176 120.400 0.025 0.000 2.349 87 D HA 0.110 4.747 4.640 -0.005 0.000 0.214 87 D C 0.361 176.696 176.300 0.058 0.000 1.063 87 D CA 0.486 54.505 54.000 0.033 0.000 0.847 87 D CB 0.598 41.413 40.800 0.026 0.000 0.933 87 D HN 0.342 nan 8.370 nan 0.000 0.513 88 E N 0.310 120.549 120.200 0.064 0.000 2.331 88 E HA 0.590 4.937 4.350 -0.005 0.000 0.275 88 E C -0.846 175.811 176.600 0.096 0.000 0.895 88 E CA -0.565 55.892 56.400 0.094 0.000 0.753 88 E CB 3.093 32.841 29.700 0.080 0.000 1.216 88 E HN -0.074 nan 8.360 nan 0.000 0.434 89 I N 0.787 121.442 120.570 0.143 0.000 2.984 89 I HA 0.693 4.860 4.170 -0.005 0.000 0.303 89 I C -1.865 174.341 176.117 0.147 0.000 1.381 89 I CA -0.572 60.784 61.300 0.093 0.000 0.988 89 I CB 1.976 39.995 38.000 0.031 0.000 1.307 89 I HN 0.709 nan 8.210 nan 0.000 0.460 90 A N 4.213 127.051 122.820 0.030 0.000 2.498 90 A HA 0.871 5.188 4.320 -0.005 0.000 0.298 90 A C -1.683 175.894 177.584 -0.010 0.000 1.075 90 A CA -0.389 51.735 52.037 0.146 0.000 0.714 90 A CB 1.616 20.698 19.000 0.137 0.000 1.299 90 A HN 0.790 nan 8.150 nan 0.000 0.407 91 H N 0.942 120.310 119.070 0.497 0.000 2.961 91 H HA 0.368 4.921 4.556 -0.006 0.000 0.371 91 H C -1.184 174.395 175.328 0.420 0.000 1.190 91 H CA -0.649 55.668 56.048 0.448 0.000 1.138 91 H CB 1.562 31.564 29.762 0.401 0.000 1.816 91 H HN 0.453 nan 8.280 nan 0.000 0.551 92 I N 3.686 124.533 120.570 0.462 0.000 2.325 92 I HA 0.209 4.376 4.170 -0.005 0.000 0.291 92 I C 0.221 176.468 176.117 0.218 0.000 1.019 92 I CA -0.088 61.419 61.300 0.344 0.000 1.302 92 I CB 0.454 38.616 38.000 0.270 0.000 1.401 92 I HN 0.246 nan 8.210 nan 0.000 0.485 93 L N 6.494 127.862 121.223 0.241 0.000 2.354 93 L HA 0.639 4.976 4.340 -0.005 0.000 0.269 93 L C -0.481 176.403 176.870 0.024 0.000 1.005 93 L CA -1.035 53.785 54.840 -0.034 0.000 0.819 93 L CB 2.447 44.328 42.059 -0.297 0.000 1.311 93 L HN 0.141 nan 8.230 nan 0.000 0.423 94 V N 3.379 123.244 119.914 -0.083 0.000 2.417 94 V HA 0.433 4.550 4.120 -0.005 0.000 0.291 94 V C -0.439 175.599 176.094 -0.093 0.000 1.024 94 V CA -0.499 61.774 62.300 -0.045 0.000 0.861 94 V CB 1.776 33.580 31.823 -0.032 0.000 0.985 94 V HN 0.361 nan 8.190 nan 0.000 0.436 95 L N 4.808 125.982 121.223 -0.082 0.000 2.313 95 L HA 0.570 4.907 4.340 -0.005 0.000 0.283 95 L C -0.193 176.651 176.870 -0.042 0.000 1.013 95 L CA -0.221 54.560 54.840 -0.099 0.000 0.816 95 L CB 1.210 43.175 42.059 -0.156 0.000 1.236 95 L HN 0.605 nan 8.230 nan 0.000 0.419 96 H N 1.978 120.976 119.070 -0.120 0.000 2.658 96 H HA 0.570 5.123 4.556 -0.005 0.000 0.337 96 H C -1.303 173.946 175.328 -0.132 0.000 1.009 96 H CA -0.237 55.746 56.048 -0.109 0.000 1.231 96 H CB 1.838 31.541 29.762 -0.098 0.000 1.508 96 H HN 0.592 nan 8.280 nan 0.000 0.517 97 S N 3.793 119.324 115.700 -0.281 0.000 2.472 97 S HA 0.198 4.665 4.470 -0.005 0.000 0.303 97 S C -0.252 174.162 174.600 -0.310 0.000 1.099 97 S CA -0.781 57.232 58.200 -0.313 0.000 1.077 97 S CB 1.787 64.742 63.200 -0.407 0.000 1.031 97 S HN 0.670 nan 8.310 nan 0.000 0.487 98 E N 3.049 123.108 120.200 -0.234 0.000 2.235 98 E HA 0.361 4.708 4.350 -0.005 0.000 0.252 98 E C -1.058 175.472 176.600 -0.117 0.000 0.886 98 E CA -0.449 55.912 56.400 -0.065 0.000 0.767 98 E CB 0.499 30.235 29.700 0.061 0.000 1.205 98 E HN 0.407 nan 8.360 nan 0.000 0.421 99 F N 1.148 121.092 119.950 -0.011 0.000 2.239 99 F HA 0.183 4.707 4.527 -0.004 0.000 0.288 99 F C 1.141 176.959 175.800 0.029 0.000 1.225 99 F CA -0.598 57.413 58.000 0.018 0.000 1.162 99 F CB -0.017 39.022 39.000 0.064 0.000 1.484 99 F HN 0.383 nan 8.300 nan 0.000 0.512 100 D N -0.879 119.662 120.400 0.235 0.000 2.372 100 D HA 0.367 5.004 4.640 -0.005 0.000 0.243 100 D C 0.933 177.295 176.300 0.104 0.000 1.121 100 D CA 1.345 55.415 54.000 0.116 0.000 0.898 100 D CB 0.746 41.586 40.800 0.067 0.000 1.202 100 D HN 0.735 nan 8.370 nan 0.000 0.428 101 G N 1.711 110.553 108.800 0.071 0.000 2.184 101 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.264 101 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.264 101 G C 1.014 175.963 174.900 0.083 0.000 0.975 101 G CA 0.479 45.615 45.100 0.061 0.000 0.642 101 G HN 1.660 nan 8.290 nan 0.000 0.536 102 G N -1.564 107.301 108.800 0.108 0.000 2.168 102 G HA2 -0.002 3.955 3.960 -0.005 0.000 0.197 102 G HA3 -0.002 3.955 3.960 -0.005 0.000 0.197 102 G C 0.205 175.182 174.900 0.127 0.000 0.997 102 G CA 0.312 45.473 45.100 0.102 0.000 0.658 102 G HN 1.658 nan 8.290 nan 0.000 0.513 103 F N 2.837 122.809 119.950 0.037 0.000 2.404 103 F HA 0.524 5.048 4.527 -0.005 0.000 0.358 103 F C 0.670 176.574 175.800 0.173 0.000 1.120 103 F CA 0.889 58.893 58.000 0.006 0.000 1.144 103 F CB 1.051 39.965 39.000 -0.143 0.000 1.133 103 F HN 0.378 nan 8.300 nan 0.000 0.495 104 T N 3.060 117.471 114.554 -0.239 0.000 3.521 104 T HA -0.065 4.282 4.350 -0.005 0.000 0.410 104 T C -0.822 173.262 174.700 -1.028 0.000 0.765 104 T CA 0.545 62.266 62.100 -0.632 0.000 2.173 104 T CB -1.669 67.004 68.868 -0.325 0.000 1.736 104 T HN 0.887 nan 8.240 nan 0.000 0.774 105 S N 0.966 116.283 115.700 -0.639 0.000 2.526 105 S HA 0.847 5.314 4.470 -0.005 0.000 0.293 105 S C -0.907 173.478 174.600 -0.359 0.000 1.092 105 S CA -0.893 57.091 58.200 -0.360 0.000 0.980 105 S CB 3.381 66.495 63.200 -0.143 0.000 1.048 105 S HN 0.636 nan 8.310 nan 0.000 0.483 106 E N 0.935 121.033 120.200 -0.169 0.000 2.340 106 E HA 0.711 5.058 4.350 -0.005 0.000 0.273 106 E C -2.033 174.524 176.600 -0.072 0.000 0.891 106 E CA -0.938 55.383 56.400 -0.132 0.000 0.757 106 E CB 2.338 32.024 29.700 -0.023 0.000 1.231 106 E HN 0.548 nan 8.360 nan 0.000 0.439 107 V N 3.493 123.340 119.914 -0.112 0.000 2.888 107 V HA 0.521 4.638 4.120 -0.005 0.000 0.309 107 V C -1.360 174.706 176.094 -0.046 0.000 1.114 107 V CA -0.635 61.592 62.300 -0.122 0.000 0.940 107 V CB 2.101 33.697 31.823 -0.378 0.000 1.021 107 V HN 0.705 nan 8.190 nan 0.000 0.426 108 R N 3.578 124.101 120.500 0.038 0.000 2.343 108 R HA 0.776 5.113 4.340 -0.005 0.000 0.320 108 R C -0.300 176.110 176.300 0.184 0.000 0.956 108 R CA 0.062 56.225 56.100 0.106 0.000 0.836 108 R CB 1.614 31.964 30.300 0.083 0.000 1.151 108 R HN 0.949 nan 8.270 nan 0.000 0.450 109 G N 1.788 110.772 108.800 0.307 0.000 2.642 109 G HA2 0.424 4.381 3.960 -0.005 0.000 0.293 109 G HA3 0.424 4.381 3.960 -0.005 0.000 0.293 109 G C -1.342 173.731 174.900 0.287 0.000 1.341 109 G CA -0.556 44.706 45.100 0.269 0.000 0.916 109 G HN 0.406 nan 8.290 nan 0.000 0.474 110 V N 0.507 120.504 119.914 0.140 0.000 2.530 110 V HA 0.484 4.601 4.120 -0.005 0.000 0.282 110 V C -0.729 175.430 176.094 0.108 0.000 1.048 110 V CA 0.063 62.471 62.300 0.179 0.000 0.997 110 V CB 0.426 32.240 31.823 -0.015 0.000 0.987 110 V HN 0.474 nan 8.190 nan 0.000 0.477 111 F N 2.288 122.468 119.950 0.383 0.000 2.529 111 F HA 0.583 5.107 4.527 -0.005 0.000 0.320 111 F C 0.471 176.519 175.800 0.413 0.000 1.118 111 F CA -0.669 57.561 58.000 0.384 0.000 0.915 111 F CB 2.293 41.525 39.000 0.387 0.000 1.161 111 F HN 0.513 nan 8.300 nan 0.000 0.445 112 T N -0.617 114.174 114.554 0.395 0.000 2.888 112 T HA 0.683 5.030 4.350 -0.005 0.000 0.284 112 T C -1.225 173.584 174.700 0.182 0.000 1.017 112 T CA -0.701 61.614 62.100 0.358 0.000 1.022 112 T CB 1.254 70.281 68.868 0.266 0.000 1.013 112 T HN 0.448 nan 8.240 nan 0.000 0.465 113 Y N 0.222 120.671 120.300 0.249 0.000 2.462 113 Y HA 0.662 5.210 4.550 -0.003 0.000 0.346 113 Y C 0.368 176.337 175.900 0.116 0.000 0.976 113 Y CA -1.273 56.940 58.100 0.188 0.000 1.044 113 Y CB 2.374 40.963 38.460 0.214 0.000 1.230 113 Y HN 0.678 nan 8.280 nan 0.000 0.455 114 R N 2.524 123.151 120.500 0.212 0.000 2.561 114 R HA 0.759 5.096 4.340 -0.005 0.000 0.297 114 R C -1.741 174.617 176.300 0.096 0.000 0.969 114 R CA -0.822 55.355 56.100 0.129 0.000 0.879 114 R CB 1.686 32.033 30.300 0.079 0.000 1.178 114 R HN 0.617 nan 8.270 nan 0.000 0.445 115 V N 1.325 121.279 119.914 0.068 0.000 2.769 115 V HA 0.548 4.665 4.120 -0.005 0.000 0.312 115 V C -0.118 175.986 176.094 0.016 0.000 1.058 115 V CA -1.157 61.162 62.300 0.031 0.000 0.952 115 V CB 1.566 33.399 31.823 0.015 0.000 1.019 115 V HN 0.957 nan 8.190 nan 0.000 0.445 116 N N 1.967 120.668 118.700 0.001 0.000 2.322 116 N HA 0.140 4.877 4.740 -0.005 0.000 0.270 116 N C 0.739 176.247 175.510 -0.004 0.000 1.286 116 N CA -0.068 52.981 53.050 -0.002 0.000 0.948 116 N CB 0.249 38.730 38.487 -0.009 0.000 1.164 116 N HN 0.816 nan 8.380 nan 0.000 0.551 117 K N -1.348 119.049 120.400 -0.005 0.000 2.152 117 K HA -0.068 4.249 4.320 -0.005 0.000 0.206 117 K C 1.421 178.015 176.600 -0.010 0.000 1.048 117 K CA 1.274 57.557 56.287 -0.006 0.000 0.933 117 K CB -0.462 32.035 32.500 -0.005 0.000 0.721 117 K HN 0.651 nan 8.250 nan 0.000 0.447 118 A N -0.148 122.664 122.820 -0.014 0.000 2.206 118 A HA 0.128 4.445 4.320 -0.005 0.000 0.211 118 A C 1.329 178.899 177.584 -0.024 0.000 1.158 118 A CA 1.032 53.058 52.037 -0.019 0.000 0.761 118 A CB -0.337 18.651 19.000 -0.021 0.000 0.801 118 A HN 0.529 nan 8.150 nan 0.000 0.473 119 G N -1.736 107.050 108.800 -0.023 0.000 2.175 119 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.244 119 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.244 119 G C 0.038 174.914 174.900 -0.039 0.000 0.982 119 G CA 0.251 45.333 45.100 -0.029 0.000 0.641 119 G HN 0.430 nan 8.290 nan 0.000 0.527 120 L N 0.982 122.182 121.223 -0.038 0.000 2.325 120 L HA 0.555 4.892 4.340 -0.005 0.000 0.279 120 L C 1.173 178.018 176.870 -0.042 0.000 1.054 120 L CA -1.206 53.603 54.840 -0.053 0.000 0.804 120 L CB 1.323 43.349 42.059 -0.056 0.000 1.200 120 L HN 0.034 nan 8.230 nan 0.000 0.436 121 I N 1.892 122.426 120.570 -0.060 0.000 2.587 121 I HA -0.063 4.104 4.170 -0.005 0.000 0.284 121 I C 1.261 177.353 176.117 -0.043 0.000 1.134 121 I CA 0.293 61.573 61.300 -0.033 0.000 1.410 121 I CB 0.792 38.763 38.000 -0.050 0.000 1.392 121 I HN 0.798 nan 8.210 nan 0.000 0.545 122 T N 1.382 115.928 114.554 -0.013 0.000 3.000 122 T HA 0.200 4.547 4.350 -0.005 0.000 0.248 122 T C 0.658 175.344 174.700 -0.024 0.000 1.034 122 T CA -0.036 62.051 62.100 -0.022 0.000 1.060 122 T CB 0.254 69.117 68.868 -0.009 0.000 0.983 122 T HN 0.533 nan 8.240 nan 0.000 0.482 123 N N 0.550 119.245 118.700 -0.009 0.000 2.308 123 N HA 0.488 5.225 4.740 -0.005 0.000 0.283 123 N C -1.935 173.545 175.510 -0.051 0.000 1.105 123 N CA -0.418 52.616 53.050 -0.027 0.000 0.840 123 N CB 2.635 41.119 38.487 -0.005 0.000 1.633 123 N HN 0.239 nan 8.380 nan 0.000 0.476 124 M N 1.848 121.385 119.600 -0.106 0.000 2.271 124 M HA 0.432 4.909 4.480 -0.005 0.000 0.285 124 M C -1.838 174.398 176.300 -0.107 0.000 1.059 124 M CA -0.441 54.724 55.300 -0.225 0.000 0.940 124 M CB 2.061 34.505 32.600 -0.260 0.000 1.636 124 M HN 0.412 nan 8.290 nan 0.000 0.460 125 R N 2.771 123.229 120.500 -0.069 0.000 2.538 125 R HA 0.632 4.969 4.340 -0.005 0.000 0.292 125 R C -0.590 175.645 176.300 -0.109 0.000 1.008 125 R CA -0.925 55.123 56.100 -0.087 0.000 0.896 125 R CB 2.337 32.572 30.300 -0.107 0.000 1.187 125 R HN 0.863 nan 8.270 nan 0.000 0.440 126 G N 2.100 110.742 108.800 -0.263 0.000 2.417 126 G HA2 0.407 4.364 3.960 -0.005 0.000 0.320 126 G HA3 0.407 4.364 3.960 -0.005 0.000 0.320 126 G C -1.052 173.506 174.900 -0.570 0.000 1.204 126 G CA -0.405 44.367 45.100 -0.545 0.000 0.923 126 G HN 0.481 nan 8.290 nan 0.000 0.466 127 Y N 3.702 123.775 120.300 -0.379 0.000 2.676 127 Y HA 0.404 4.951 4.550 -0.005 0.000 0.338 127 Y C 0.243 176.117 175.900 -0.043 0.000 1.057 127 Y CA -0.518 57.462 58.100 -0.200 0.000 1.314 127 Y CB 0.186 38.568 38.460 -0.130 0.000 1.164 127 Y HN 0.630 nan 8.280 nan 0.000 0.509 128 W N 2.469 123.722 121.300 -0.079 0.000 3.059 128 W HA 0.506 5.162 4.660 -0.005 0.000 0.329 128 W C -1.980 174.542 176.519 0.006 0.000 1.246 128 W CA -1.169 56.172 57.345 -0.007 0.000 1.190 128 W CB 1.213 30.689 29.460 0.027 0.000 1.423 128 W HN 0.438 nan 8.180 nan 0.000 0.571 129 N N -0.637 118.210 118.700 0.245 0.000 2.774 129 N HA 0.440 5.177 4.740 -0.005 0.000 0.264 129 N C -0.058 175.671 175.510 0.365 0.000 1.415 129 N CA -0.969 52.127 53.050 0.077 0.000 0.815 129 N CB 1.487 39.962 38.487 -0.019 0.000 1.514 129 N HN 0.360 nan 8.380 nan 0.000 0.523 130 L N -0.503 120.870 121.223 0.250 0.000 2.191 130 L HA -0.086 4.251 4.340 -0.005 0.000 0.212 130 L C 0.716 177.669 176.870 0.139 0.000 1.103 130 L CA 1.273 56.279 54.840 0.277 0.000 0.769 130 L CB -0.376 41.806 42.059 0.206 0.000 0.908 130 L HN 0.623 nan 8.230 nan 0.000 0.438 131 D N -0.235 120.219 120.400 0.090 0.000 2.264 131 D HA -0.141 4.496 4.640 -0.005 0.000 0.208 131 D C 2.056 178.378 176.300 0.035 0.000 0.966 131 D CA 1.220 55.238 54.000 0.031 0.000 0.864 131 D CB 0.072 40.886 40.800 0.024 0.000 0.933 131 D HN 0.399 nan 8.370 nan 0.000 0.499 132 M N -0.593 119.070 119.600 0.105 0.000 2.502 132 M HA 0.120 4.597 4.480 -0.005 0.000 0.243 132 M C 0.933 177.279 176.300 0.076 0.000 1.130 132 M CA -0.041 55.320 55.300 0.102 0.000 1.055 132 M CB 0.441 33.142 32.600 0.169 0.000 1.457 132 M HN -0.091 nan 8.290 nan 0.000 0.488 133 M N 1.871 121.517 119.600 0.076 0.000 2.211 133 M HA 0.186 4.663 4.480 -0.005 0.000 0.356 133 M C -0.179 176.086 176.300 -0.058 0.000 1.216 133 M CA 0.048 55.382 55.300 0.055 0.000 1.134 133 M CB 0.914 33.628 32.600 0.190 0.000 1.564 133 M HN 0.090 nan 8.290 nan 0.000 0.463 134 T N 1.841 116.400 114.554 0.010 0.000 2.823 134 T HA 0.614 4.961 4.350 -0.005 0.000 0.279 134 T C -0.791 174.022 174.700 0.189 0.000 0.998 134 T CA -0.765 61.329 62.100 -0.010 0.000 0.994 134 T CB 0.810 69.677 68.868 -0.002 0.000 0.960 134 T HN 0.392 nan 8.240 nan 0.000 0.448 135 F N 1.135 121.035 119.950 -0.082 0.000 2.450 135 F HA 0.859 5.383 4.527 -0.005 0.000 0.332 135 F C 0.876 176.584 175.800 -0.152 0.000 1.093 135 F CA -1.208 56.686 58.000 -0.178 0.000 1.003 135 F CB 1.746 40.776 39.000 0.051 0.000 1.151 135 F HN 1.092 nan 8.300 nan 0.000 0.474 136 G N 1.076 109.817 108.800 -0.098 0.000 2.827 136 G HA2 0.460 4.417 3.960 -0.005 0.000 0.296 136 G HA3 0.460 4.417 3.960 -0.005 0.000 0.296 136 G C -2.035 172.846 174.900 -0.032 0.000 1.362 136 G CA -0.818 44.266 45.100 -0.027 0.000 0.809 136 G HN 0.542 nan 8.290 nan 0.000 0.522 137 N N -0.721 117.997 118.700 0.029 0.000 2.310 137 N HA 0.525 5.262 4.740 -0.005 0.000 0.292 137 N C -0.364 175.172 175.510 0.043 0.000 1.049 137 N CA -0.104 52.980 53.050 0.057 0.000 0.849 137 N CB 1.951 40.486 38.487 0.080 0.000 1.532 137 N HN 0.949 nan 8.380 nan 0.000 0.479 138 Q N 0.000 119.828 119.800 0.047 0.000 2.315 138 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 138 Q CA 0.000 55.827 55.803 0.039 0.000 1.022 138 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 138 Q HN 0.000 nan 8.270 nan 0.000 0.481