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 1obq_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKIPDFVVPG KcASVDRNKL WAEQTPNRNS YAGVWYQFAL TNNPYQLIEK DATA SEQUENCE cVRNEYSFDG KQFVIESTGI AYDGNLLKRN GKLYPNPFGE PHLSIDYENS DATA SEQUENCE FAAPLVILET DYSNYAcLYS cIDYNFGYHS DFSFIFSRSA NLADQYVKKc DATA SEQUENCE EAAFKNINVD TTRFVKTVQG SScPYDTQKT L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.272 176.300 -0.047 0.000 2.045 1 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 1 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 2 K N 1.424 121.788 120.400 -0.059 0.000 2.258 2 K HA 0.665 5.007 4.320 0.037 0.000 0.284 2 K C -0.390 176.148 176.600 -0.103 0.000 1.051 2 K CA -0.528 55.717 56.287 -0.070 0.000 0.923 2 K CB 0.369 32.831 32.500 -0.064 0.000 1.046 2 K HN 0.622 nan 8.250 nan 0.000 0.474 3 I N 0.540 121.039 120.570 -0.117 0.000 3.002 3 I HA 0.670 4.862 4.170 0.037 0.000 0.310 3 I C -2.303 173.683 176.117 -0.218 0.000 1.087 3 I CA -2.985 58.208 61.300 -0.178 0.000 1.017 3 I CB 1.757 39.636 38.000 -0.202 0.000 1.226 3 I HN 0.434 nan 8.210 nan 0.000 0.443 4 P HA 0.079 nan 4.420 nan 0.000 0.267 4 P C -0.397 176.620 177.300 -0.471 0.000 1.200 4 P CA 0.056 62.859 63.100 -0.496 0.000 0.772 4 P CB 0.385 31.489 31.700 -0.993 0.000 0.855 5 D N 0.839 121.039 120.400 -0.334 0.000 2.350 5 D HA -0.165 4.497 4.640 0.037 0.000 0.216 5 D C 0.958 177.154 176.300 -0.174 0.000 0.968 5 D CA 0.896 54.783 54.000 -0.188 0.000 0.894 5 D CB -0.979 39.776 40.800 -0.075 0.000 0.909 5 D HN 0.484 nan 8.370 nan 0.000 0.520 6 F N -0.721 119.177 119.950 -0.085 0.000 2.732 6 F HA 0.393 4.942 4.527 0.037 0.000 0.303 6 F C -0.087 175.633 175.800 -0.134 0.000 1.110 6 F CA -0.999 56.904 58.000 -0.161 0.000 1.355 6 F CB -0.307 38.594 39.000 -0.165 0.000 1.081 6 F HN -0.253 nan 8.300 nan 0.000 0.565 7 V N 2.705 122.465 119.914 -0.256 0.000 2.328 7 V HA 0.483 4.626 4.120 0.037 0.000 0.278 7 V C -0.322 175.792 176.094 0.033 0.000 1.021 7 V CA -0.874 61.404 62.300 -0.037 0.000 0.838 7 V CB 1.239 32.993 31.823 -0.115 0.000 0.999 7 V HN 0.049 nan 8.190 nan 0.000 0.447 8 V N 7.074 126.966 119.914 -0.037 0.000 2.588 8 V HA 0.456 4.598 4.120 0.037 0.000 0.304 8 V C -2.495 173.507 176.094 -0.153 0.000 1.042 8 V CA -2.357 59.863 62.300 -0.134 0.000 0.877 8 V CB 2.367 33.935 31.823 -0.425 0.000 0.996 8 V HN 0.631 nan 8.190 nan 0.000 0.425 9 P HA 0.407 nan 4.420 nan 0.000 0.266 9 P C 0.399 177.590 177.300 -0.181 0.000 1.195 9 P CA 1.202 63.932 63.100 -0.617 0.000 0.768 9 P CB 0.505 31.919 31.700 -0.476 0.000 0.838 10 G N 1.178 109.883 108.800 -0.159 0.000 2.525 10 G HA2 -0.094 3.888 3.960 0.037 0.000 0.685 10 G HA3 -0.094 3.888 3.960 0.037 0.000 0.685 10 G C -1.313 173.646 174.900 0.098 0.000 1.290 10 G CA -0.898 44.201 45.100 -0.001 0.000 0.915 10 G HN 0.498 nan 8.290 nan 0.000 0.548 11 K N -0.943 119.420 120.400 -0.061 0.000 2.098 11 K HA 0.557 4.899 4.320 0.037 0.000 0.258 11 K C 0.609 176.933 176.600 -0.460 0.000 0.973 11 K CA -0.490 55.705 56.287 -0.154 0.000 0.898 11 K CB 1.440 33.877 32.500 -0.104 0.000 1.057 11 K HN 0.665 nan 8.250 nan 0.000 0.447 12 c N 2.311 120.643 118.600 -0.447 0.000 2.550 12 c HA 0.037 4.629 4.570 0.037 0.000 0.406 12 c C 1.117 175.060 174.090 -0.244 0.000 1.366 12 c CA -0.414 55.651 56.329 -0.440 0.000 1.712 12 c CB -0.848 41.557 42.510 -0.174 0.000 2.613 12 c HN 0.788 nan 8.230 nan 0.000 0.608 13 A N 3.027 125.752 122.820 -0.159 0.000 2.425 13 A HA 0.354 4.696 4.320 0.037 0.000 0.242 13 A C 1.516 179.076 177.584 -0.039 0.000 1.077 13 A CA 0.596 52.581 52.037 -0.086 0.000 0.781 13 A CB 0.180 19.136 19.000 -0.073 0.000 1.020 13 A HN 1.093 nan 8.150 nan 0.000 0.494 14 S N 0.952 116.627 115.700 -0.043 0.000 2.353 14 S HA -0.072 4.420 4.470 0.037 0.000 0.222 14 S C 0.611 175.205 174.600 -0.011 0.000 1.035 14 S CA 1.308 59.493 58.200 -0.026 0.000 1.025 14 S CB -0.914 62.270 63.200 -0.027 0.000 0.902 14 S HN 1.774 nan 8.310 nan 0.000 0.440 15 V N 2.584 122.483 119.914 -0.025 0.000 3.796 15 V HA -0.169 3.973 4.120 0.037 0.000 0.495 15 V C -0.118 175.981 176.094 0.008 0.000 0.682 15 V CA 0.762 63.052 62.300 -0.016 0.000 1.997 15 V CB -1.200 30.629 31.823 0.010 0.000 2.406 15 V HN 0.736 nan 8.190 nan 0.000 0.506 16 D N 5.255 125.657 120.400 0.004 0.000 2.598 16 D HA 0.091 4.753 4.640 0.037 0.000 0.231 16 D C 1.413 177.740 176.300 0.046 0.000 1.127 16 D CA 0.161 54.173 54.000 0.019 0.000 1.126 16 D CB 0.138 40.945 40.800 0.010 0.000 1.124 16 D HN 0.568 nan 8.370 nan 0.000 0.485 17 R N 1.153 121.690 120.500 0.061 0.000 2.120 17 R HA -0.073 4.289 4.340 0.037 0.000 0.234 17 R C 1.588 177.969 176.300 0.135 0.000 1.123 17 R CA 0.763 56.927 56.100 0.107 0.000 0.975 17 R CB 0.075 30.439 30.300 0.108 0.000 0.866 17 R HN 0.361 nan 8.270 nan 0.000 0.446 18 N N 0.885 119.638 118.700 0.088 0.000 2.244 18 N HA -0.177 4.585 4.740 0.037 0.000 0.183 18 N C 1.572 177.170 175.510 0.147 0.000 1.016 18 N CA 0.934 54.048 53.050 0.107 0.000 0.866 18 N CB -0.078 38.443 38.487 0.056 0.000 0.980 18 N HN 0.274 nan 8.380 nan 0.000 0.430 19 K N 1.428 121.889 120.400 0.102 0.000 2.025 19 K HA -0.033 4.309 4.320 0.037 0.000 0.207 19 K C 2.074 178.733 176.600 0.098 0.000 1.049 19 K CA 0.717 57.054 56.287 0.084 0.000 0.933 19 K CB -0.066 32.464 32.500 0.050 0.000 0.714 19 K HN 0.077 nan 8.250 nan 0.000 0.438 20 L N -0.069 121.219 121.223 0.108 0.000 2.056 20 L HA -0.176 4.186 4.340 0.037 0.000 0.207 20 L C 2.563 179.514 176.870 0.135 0.000 1.078 20 L CA 1.034 55.929 54.840 0.091 0.000 0.749 20 L CB -0.601 41.506 42.059 0.081 0.000 0.901 20 L HN 0.469 nan 8.230 nan 0.000 0.433 21 W N 1.238 122.545 121.300 0.012 0.000 2.338 21 W HA -0.261 4.422 4.660 0.038 0.000 0.304 21 W C 2.434 178.964 176.519 0.019 0.000 1.212 21 W CA 1.915 59.271 57.345 0.019 0.000 1.264 21 W CB 0.004 29.481 29.460 0.029 0.000 1.142 21 W HN 0.194 nan 8.180 nan 0.000 0.512 22 A N 0.391 123.320 122.820 0.181 0.000 1.930 22 A HA -0.218 4.124 4.320 0.037 0.000 0.217 22 A C 1.818 179.399 177.584 -0.006 0.000 1.175 22 A CA 1.815 53.901 52.037 0.081 0.000 0.627 22 A CB -0.866 18.200 19.000 0.110 0.000 0.815 22 A HN 0.440 nan 8.150 nan 0.000 0.443 23 E N -0.648 119.557 120.200 0.008 0.000 2.107 23 E HA -0.179 4.193 4.350 0.037 0.000 0.191 23 E C 2.198 178.782 176.600 -0.027 0.000 0.982 23 E CA 1.309 57.709 56.400 0.000 0.000 0.809 23 E CB -0.083 29.630 29.700 0.022 0.000 0.756 23 E HN 0.753 nan 8.360 nan 0.000 0.459 24 Q N -0.542 119.207 119.800 -0.085 0.000 2.302 24 Q HA 0.011 4.373 4.340 0.037 0.000 0.202 24 Q C 2.011 177.869 176.000 -0.237 0.000 0.936 24 Q CA 0.924 56.660 55.803 -0.112 0.000 0.886 24 Q CB 0.374 29.011 28.738 -0.168 0.000 0.986 24 Q HN 0.118 nan 8.270 nan 0.000 0.487 25 T N 1.932 116.259 114.554 -0.378 0.000 2.759 25 T HA -0.105 4.267 4.350 0.037 0.000 0.269 25 T C -1.037 173.524 174.700 -0.231 0.000 1.042 25 T CA 1.262 63.111 62.100 -0.418 0.000 1.140 25 T CB -0.982 67.606 68.868 -0.466 0.000 0.864 25 T HN 0.256 nan 8.240 nan 0.000 0.455 26 P HA 0.151 nan 4.420 nan 0.000 0.240 26 P C 0.699 177.906 177.300 -0.156 0.000 1.190 26 P CA 0.599 63.624 63.100 -0.125 0.000 0.781 26 P CB 0.101 31.747 31.700 -0.091 0.000 0.931 27 N N -0.370 118.213 118.700 -0.195 0.000 2.251 27 N HA 0.104 4.866 4.740 0.037 0.000 0.217 27 N C 1.364 176.731 175.510 -0.238 0.000 1.124 27 N CA -0.092 52.783 53.050 -0.293 0.000 0.843 27 N CB 0.075 38.283 38.487 -0.464 0.000 1.024 27 N HN 0.030 nan 8.380 nan 0.000 0.501 28 R N 1.005 121.351 120.500 -0.258 0.000 2.091 28 R HA -0.021 4.341 4.340 0.037 0.000 0.238 28 R C 1.396 177.506 176.300 -0.317 0.000 1.136 28 R CA 0.740 56.627 56.100 -0.354 0.000 0.959 28 R CB -0.545 29.177 30.300 -0.963 0.000 0.856 28 R HN 0.352 nan 8.270 nan 0.000 0.437 29 N N 0.644 119.142 118.700 -0.336 0.000 2.205 29 N HA -0.095 4.667 4.740 0.037 0.000 0.186 29 N C 1.470 176.994 175.510 0.022 0.000 1.015 29 N CA 1.255 54.245 53.050 -0.100 0.000 0.862 29 N CB -0.038 38.441 38.487 -0.013 0.000 0.986 29 N HN 0.115 nan 8.380 nan 0.000 0.429 30 S N -0.307 115.366 115.700 -0.046 0.000 2.481 30 S HA -0.074 4.418 4.470 0.037 0.000 0.231 30 S C 1.448 176.184 174.600 0.227 0.000 0.996 30 S CA 0.117 58.297 58.200 -0.034 0.000 0.942 30 S CB -0.122 62.882 63.200 -0.327 0.000 0.768 30 S HN 0.423 nan 8.310 nan 0.000 0.520 31 Y N 2.320 122.773 120.300 0.255 0.000 2.519 31 Y HA 0.420 4.992 4.550 0.037 0.000 0.287 31 Y C 1.199 177.254 175.900 0.259 0.000 1.128 31 Y CA -0.347 57.976 58.100 0.372 0.000 1.282 31 Y CB -0.476 38.137 38.460 0.255 0.000 1.027 31 Y HN 0.207 nan 8.280 nan 0.000 0.551 32 A N 0.069 123.053 122.820 0.273 0.000 2.292 32 A HA 0.548 4.890 4.320 0.037 0.000 0.265 32 A C 1.078 178.649 177.584 -0.022 0.000 1.133 32 A CA 0.527 52.718 52.037 0.257 0.000 0.807 32 A CB -0.906 18.326 19.000 0.385 0.000 1.102 32 A HN 0.909 nan 8.150 nan 0.000 0.502 33 G N -2.638 106.177 108.800 0.026 0.000 2.472 33 G HA2 0.150 4.132 3.960 0.037 0.000 0.205 33 G HA3 0.150 4.132 3.960 0.037 0.000 0.205 33 G C -0.584 174.209 174.900 -0.178 0.000 1.270 33 G CA -0.331 44.692 45.100 -0.127 0.000 0.974 33 G HN 1.628 nan 8.290 nan 0.000 0.542 34 V N 0.161 119.876 119.914 -0.332 0.000 2.427 34 V HA 0.706 4.848 4.120 0.037 0.000 0.286 34 V C -0.470 175.297 176.094 -0.545 0.000 1.034 34 V CA -0.010 62.074 62.300 -0.361 0.000 0.893 34 V CB 1.329 32.942 31.823 -0.350 0.000 0.982 34 V HN 0.639 nan 8.190 nan 0.000 0.452 35 W N 3.316 124.325 121.300 -0.486 0.000 2.739 35 W HA 0.628 5.311 4.660 0.039 0.000 0.331 35 W C -0.934 175.147 176.519 -0.729 0.000 1.049 35 W CA -0.589 56.433 57.345 -0.538 0.000 1.234 35 W CB 1.555 30.626 29.460 -0.647 0.000 1.404 35 W HN 0.453 nan 8.180 nan 0.000 0.477 36 Y N 1.540 121.781 120.300 -0.099 0.000 2.323 36 Y HA 0.208 4.780 4.550 0.036 0.000 0.331 36 Y C 0.592 176.419 175.900 -0.122 0.000 1.092 36 Y CA -0.899 57.136 58.100 -0.109 0.000 1.150 36 Y CB 1.116 39.567 38.460 -0.016 0.000 1.200 36 Y HN 0.291 nan 8.280 nan 0.000 0.472 37 Q N 3.427 123.250 119.800 0.039 0.000 2.307 37 Q HA 0.068 4.430 4.340 0.037 0.000 0.261 37 Q C 0.005 176.222 176.000 0.363 0.000 1.051 37 Q CA -0.117 55.817 55.803 0.219 0.000 0.911 37 Q CB 0.250 29.144 28.738 0.260 0.000 1.227 37 Q HN 0.891 nan 8.270 nan 0.000 0.418 38 F N 4.111 124.243 119.950 0.302 0.000 2.270 38 F HA 0.325 4.874 4.527 0.036 0.000 0.295 38 F C 0.007 175.938 175.800 0.217 0.000 1.087 38 F CA 0.853 58.993 58.000 0.233 0.000 1.365 38 F CB 0.538 39.671 39.000 0.221 0.000 1.056 38 F HN 0.581 nan 8.300 nan 0.000 0.506 39 A N 0.154 123.133 122.820 0.265 0.000 2.608 39 A HA 0.643 4.985 4.320 0.037 0.000 0.292 39 A C -1.740 176.078 177.584 0.389 0.000 1.066 39 A CA -0.294 51.854 52.037 0.185 0.000 0.676 39 A CB 1.005 20.067 19.000 0.103 0.000 1.277 39 A HN 0.519 nan 8.150 nan 0.000 0.413 40 L N -1.352 120.066 121.223 0.325 0.000 2.540 40 L HA 0.928 5.290 4.340 0.037 0.000 0.256 40 L C -0.205 176.611 176.870 -0.090 0.000 1.001 40 L CA -0.568 54.354 54.840 0.138 0.000 0.843 40 L CB 1.850 43.920 42.059 0.018 0.000 1.436 40 L HN 0.929 nan 8.230 nan 0.000 0.410 41 T N -1.403 112.873 114.554 -0.464 0.000 2.904 41 T HA 0.228 4.600 4.350 0.037 0.000 0.290 41 T C 0.336 174.917 174.700 -0.199 0.000 1.018 41 T CA -0.489 61.332 62.100 -0.466 0.000 1.075 41 T CB 0.717 69.203 68.868 -0.637 0.000 0.986 41 T HN 0.714 nan 8.240 nan 0.000 0.523 42 N N 2.415 121.063 118.700 -0.087 0.000 2.217 42 N HA -0.081 4.681 4.740 0.037 0.000 0.268 42 N C -0.673 174.804 175.510 -0.055 0.000 1.290 42 N CA 0.547 53.602 53.050 0.008 0.000 0.831 42 N CB -0.454 38.124 38.487 0.152 0.000 1.057 42 N HN 0.763 nan 8.380 nan 0.000 0.481 43 N N 4.567 123.206 118.700 -0.102 0.000 2.558 43 N HA 0.275 5.037 4.740 0.037 0.000 0.285 43 N C -2.409 172.920 175.510 -0.303 0.000 1.112 43 N CA -1.417 51.522 53.050 -0.185 0.000 0.857 43 N CB 1.761 40.217 38.487 -0.051 0.000 1.376 43 N HN 0.372 nan 8.380 nan 0.000 0.526 44 P HA 0.067 nan 4.420 nan 0.000 0.245 44 P C 0.096 177.068 177.300 -0.547 0.000 1.212 44 P CA 0.526 63.289 63.100 -0.562 0.000 0.774 44 P CB 0.116 31.425 31.700 -0.652 0.000 0.999 45 Y N -0.592 119.614 120.300 -0.157 0.000 2.458 45 Y HA 0.232 4.803 4.550 0.035 0.000 0.254 45 Y C 1.425 177.268 175.900 -0.094 0.000 1.120 45 Y CA -0.437 57.614 58.100 -0.081 0.000 1.282 45 Y CB -0.434 37.983 38.460 -0.072 0.000 1.109 45 Y HN -0.047 nan 8.280 nan 0.000 0.526 46 Q N 1.541 121.373 119.800 0.053 0.000 2.307 46 Q HA 0.200 4.562 4.340 0.037 0.000 0.259 46 Q C 0.252 176.332 176.000 0.133 0.000 0.998 46 Q CA 0.392 56.234 55.803 0.065 0.000 0.923 46 Q CB 0.591 29.412 28.738 0.139 0.000 1.196 46 Q HN 0.512 nan 8.270 nan 0.000 0.416 47 L N 4.000 125.278 121.223 0.092 0.000 2.509 47 L HA 0.217 4.579 4.340 0.037 0.000 0.222 47 L C 0.280 177.276 176.870 0.209 0.000 1.123 47 L CA 0.120 55.061 54.840 0.168 0.000 0.856 47 L CB -0.060 42.049 42.059 0.084 0.000 0.985 47 L HN 0.609 nan 8.230 nan 0.000 0.456 48 I N -0.011 120.625 120.570 0.110 0.000 2.312 48 I HA 0.066 4.258 4.170 0.037 0.000 0.290 48 I C 1.127 177.206 176.117 -0.064 0.000 1.008 48 I CA 0.023 61.333 61.300 0.017 0.000 1.226 48 I CB 1.804 39.812 38.000 0.014 0.000 1.371 48 I HN 0.074 nan 8.210 nan 0.000 0.468 49 E N 5.945 125.957 120.200 -0.313 0.000 2.075 49 E HA 0.079 4.451 4.350 0.037 0.000 0.190 49 E C 0.147 176.619 176.600 -0.213 0.000 0.969 49 E CA 0.851 56.945 56.400 -0.510 0.000 0.815 49 E CB 0.630 29.663 29.700 -1.111 0.000 0.776 49 E HN 0.546 nan 8.360 nan 0.000 0.457 50 K N -1.334 118.979 120.400 -0.145 0.000 2.444 50 K HA 0.357 4.699 4.320 0.037 0.000 0.252 50 K C -0.504 176.102 176.600 0.010 0.000 0.993 50 K CA -0.513 55.738 56.287 -0.059 0.000 0.847 50 K CB 2.153 34.604 32.500 -0.081 0.000 1.340 50 K HN 0.104 nan 8.250 nan 0.000 0.446 51 c N 0.455 119.098 118.600 0.072 0.000 4.432 51 c HA -0.113 4.479 4.570 0.037 0.000 0.294 51 c C 0.468 174.719 174.090 0.268 0.000 1.398 51 c CA -0.354 56.088 56.329 0.189 0.000 1.988 51 c CB -2.984 39.549 42.510 0.037 0.000 1.251 51 c HN 0.485 nan 8.230 nan 0.000 0.791 52 V N 1.661 121.689 119.914 0.189 0.000 2.450 52 V HA 0.241 4.383 4.120 0.037 0.000 0.281 52 V C 0.694 176.838 176.094 0.084 0.000 1.019 52 V CA 0.873 63.244 62.300 0.119 0.000 1.062 52 V CB 0.771 32.654 31.823 0.099 0.000 0.979 52 V HN 0.552 nan 8.190 nan 0.000 0.477 53 R N 4.735 125.234 120.500 -0.001 0.000 2.483 53 R HA 0.368 4.730 4.340 0.037 0.000 0.303 53 R C -1.033 175.164 176.300 -0.171 0.000 0.987 53 R CA -0.545 55.426 56.100 -0.215 0.000 0.881 53 R CB 0.937 31.145 30.300 -0.153 0.000 1.177 53 R HN 0.734 nan 8.270 nan 0.000 0.451 54 N N 3.380 121.949 118.700 -0.219 0.000 2.444 54 N HA 0.099 4.861 4.740 0.037 0.000 0.262 54 N C -1.216 174.333 175.510 0.064 0.000 0.974 54 N CA -0.356 52.685 53.050 -0.015 0.000 0.933 54 N CB 2.118 40.684 38.487 0.132 0.000 1.137 54 N HN 0.603 nan 8.380 nan 0.000 0.498 55 E N 2.692 122.922 120.200 0.051 0.000 2.109 55 E HA 0.203 4.575 4.350 0.037 0.000 0.278 55 E C -1.122 175.570 176.600 0.153 0.000 0.954 55 E CA -0.488 55.958 56.400 0.078 0.000 0.779 55 E CB 0.545 30.244 29.700 -0.002 0.000 1.093 55 E HN 0.330 nan 8.360 nan 0.000 0.401 56 Y N 1.846 122.166 120.300 0.033 0.000 2.341 56 Y HA 0.324 4.896 4.550 0.036 0.000 0.337 56 Y C -0.063 175.968 175.900 0.218 0.000 1.014 56 Y CA -0.673 57.509 58.100 0.138 0.000 1.111 56 Y CB 2.097 40.621 38.460 0.107 0.000 1.194 56 Y HN 0.329 nan 8.280 nan 0.000 0.462 57 S N 4.044 119.963 115.700 0.365 0.000 2.500 57 S HA 0.510 5.002 4.470 0.037 0.000 0.301 57 S C -1.499 173.346 174.600 0.408 0.000 1.092 57 S CA -0.656 57.731 58.200 0.312 0.000 1.030 57 S CB 1.099 64.389 63.200 0.150 0.000 1.031 57 S HN 0.430 nan 8.310 nan 0.000 0.483 58 F N 3.626 123.663 119.950 0.144 0.000 2.458 58 F HA 0.458 5.006 4.527 0.036 0.000 0.336 58 F C 0.267 176.010 175.800 -0.096 0.000 1.114 58 F CA -1.470 56.476 58.000 -0.090 0.000 0.987 58 F CB 1.296 40.176 39.000 -0.200 0.000 1.130 58 F HN 0.634 nan 8.300 nan 0.000 0.458 59 D N 2.151 122.082 120.400 -0.781 0.000 2.402 59 D HA 0.285 4.947 4.640 0.037 0.000 0.216 59 D C 1.423 177.269 176.300 -0.758 0.000 1.128 59 D CA 0.502 54.165 54.000 -0.561 0.000 0.833 59 D CB 0.348 40.958 40.800 -0.317 0.000 0.971 59 D HN 0.873 nan 8.370 nan 0.000 0.503 60 G N 1.466 109.305 108.800 -1.601 0.000 2.279 60 G HA2 -0.364 3.618 3.960 0.037 0.000 0.223 60 G HA3 -0.364 3.618 3.960 0.037 0.000 0.223 60 G C 1.083 175.573 174.900 -0.684 0.000 1.015 60 G CA 0.447 44.948 45.100 -0.998 0.000 0.621 60 G HN 0.586 nan 8.290 nan 0.000 0.506 61 K N 0.209 120.236 120.400 -0.621 0.000 2.387 61 K HA 0.381 4.723 4.320 0.037 0.000 0.197 61 K C 0.955 177.492 176.600 -0.104 0.000 1.127 61 K CA 0.901 57.049 56.287 -0.232 0.000 0.950 61 K CB 0.250 32.660 32.500 -0.150 0.000 1.017 61 K HN 0.728 nan 8.250 nan 0.000 0.519 62 Q N -0.221 119.445 119.800 -0.225 0.000 2.707 62 Q HA 0.370 4.732 4.340 0.037 0.000 0.307 62 Q C -1.492 174.504 176.000 -0.007 0.000 0.934 62 Q CA -1.027 54.807 55.803 0.052 0.000 0.753 62 Q CB 0.872 29.699 28.738 0.149 0.000 1.478 62 Q HN -0.006 nan 8.270 nan 0.000 0.458 63 F N 0.354 120.498 119.950 0.322 0.000 2.443 63 F HA 0.564 5.113 4.527 0.036 0.000 0.335 63 F C -0.189 175.657 175.800 0.076 0.000 1.104 63 F CA -0.887 57.284 58.000 0.284 0.000 1.013 63 F CB 2.070 41.296 39.000 0.376 0.000 1.136 63 F HN 0.246 nan 8.300 nan 0.000 0.470 64 V N 4.759 124.797 119.914 0.207 0.000 2.539 64 V HA 0.453 4.595 4.120 0.037 0.000 0.292 64 V C -0.008 176.045 176.094 -0.068 0.000 1.045 64 V CA -0.684 61.637 62.300 0.035 0.000 0.945 64 V CB 1.751 33.585 31.823 0.020 0.000 0.993 64 V HN 0.527 nan 8.190 nan 0.000 0.464 65 I N 3.622 124.064 120.570 -0.213 0.000 2.545 65 I HA 0.469 4.661 4.170 0.037 0.000 0.292 65 I C -0.340 175.665 176.117 -0.187 0.000 1.040 65 I CA -0.479 60.615 61.300 -0.343 0.000 1.068 65 I CB 2.187 39.832 38.000 -0.592 0.000 1.251 65 I HN 0.555 nan 8.210 nan 0.000 0.424 66 E N 4.271 124.409 120.200 -0.103 0.000 2.149 66 E HA 0.356 4.728 4.350 0.037 0.000 0.255 66 E C -1.116 175.491 176.600 0.012 0.000 0.888 66 E CA -0.394 55.989 56.400 -0.029 0.000 0.742 66 E CB 1.671 31.364 29.700 -0.011 0.000 1.164 66 E HN 0.466 nan 8.360 nan 0.000 0.422 67 S N 1.982 117.731 115.700 0.082 0.000 2.499 67 S HA 0.427 4.919 4.470 0.037 0.000 0.279 67 S C 0.066 174.706 174.600 0.067 0.000 1.219 67 S CA -0.586 57.672 58.200 0.096 0.000 1.062 67 S CB 1.115 64.428 63.200 0.188 0.000 0.978 67 S HN 0.581 nan 8.310 nan 0.000 0.489 68 T N -0.179 114.402 114.554 0.045 0.000 2.896 68 T HA 0.947 5.319 4.350 0.037 0.000 0.297 68 T C -0.042 174.695 174.700 0.062 0.000 1.108 68 T CA -0.415 61.715 62.100 0.051 0.000 1.004 68 T CB 1.947 70.847 68.868 0.054 0.000 1.159 68 T HN 0.945 nan 8.240 nan 0.000 0.499 69 G N 0.456 109.289 108.800 0.055 0.000 2.333 69 G HA2 0.402 4.384 3.960 0.037 0.000 0.288 69 G HA3 0.402 4.384 3.960 0.037 0.000 0.288 69 G C -1.955 172.952 174.900 0.011 0.000 1.286 69 G CA -0.888 44.241 45.100 0.048 0.000 0.865 69 G HN 0.800 nan 8.290 nan 0.000 0.506 70 I N 1.974 122.532 120.570 -0.019 0.000 2.315 70 I HA 0.576 4.768 4.170 0.037 0.000 0.291 70 I C 1.270 177.340 176.117 -0.079 0.000 1.006 70 I CA -0.689 60.585 61.300 -0.044 0.000 1.265 70 I CB 0.349 38.311 38.000 -0.063 0.000 1.387 70 I HN 0.848 nan 8.210 nan 0.000 0.475 71 A N 5.691 128.487 122.820 -0.040 0.000 2.366 71 A HA 0.136 4.478 4.320 0.037 0.000 0.250 71 A C 0.700 178.247 177.584 -0.062 0.000 1.099 71 A CA 0.140 52.165 52.037 -0.019 0.000 0.794 71 A CB -0.041 18.992 19.000 0.055 0.000 1.056 71 A HN 0.668 nan 8.150 nan 0.000 0.499 72 Y N -0.238 120.068 120.300 0.010 0.000 2.483 72 Y HA -0.161 4.411 4.550 0.037 0.000 0.291 72 Y C 1.749 177.654 175.900 0.007 0.000 1.143 72 Y CA 1.854 59.959 58.100 0.008 0.000 1.289 72 Y CB 0.048 38.511 38.460 0.006 0.000 0.983 72 Y HN 0.782 nan 8.280 nan 0.000 0.556 73 D N -1.936 118.539 120.400 0.125 0.000 2.349 73 D HA 0.125 4.787 4.640 0.037 0.000 0.214 73 D C 1.757 178.080 176.300 0.038 0.000 1.063 73 D CA 0.769 54.814 54.000 0.075 0.000 0.847 73 D CB -0.027 40.812 40.800 0.066 0.000 0.933 73 D HN 0.257 nan 8.370 nan 0.000 0.513 74 G N -0.064 108.746 108.800 0.016 0.000 2.175 74 G HA2 -0.260 3.722 3.960 0.037 0.000 0.244 74 G HA3 -0.260 3.722 3.960 0.037 0.000 0.244 74 G C 0.086 174.985 174.900 -0.003 0.000 0.982 74 G CA -0.117 44.980 45.100 -0.004 0.000 0.641 74 G HN 0.409 nan 8.290 nan 0.000 0.527 75 N N -0.097 118.607 118.700 0.008 0.000 2.482 75 N HA 0.598 5.360 4.740 0.037 0.000 0.279 75 N C 0.677 176.191 175.510 0.006 0.000 1.182 75 N CA -0.481 52.574 53.050 0.009 0.000 0.969 75 N CB 0.961 39.458 38.487 0.018 0.000 1.201 75 N HN 0.237 nan 8.380 nan 0.000 0.523 76 L N 1.072 122.299 121.223 0.008 0.000 2.439 76 L HA 0.261 4.623 4.340 0.037 0.000 0.269 76 L C -0.105 176.777 176.870 0.020 0.000 1.179 76 L CA -0.169 54.678 54.840 0.011 0.000 0.828 76 L CB 0.231 42.298 42.059 0.014 0.000 1.106 76 L HN 0.274 nan 8.230 nan 0.000 0.467 77 L N 3.349 124.587 121.223 0.025 0.000 2.445 77 L HA 0.502 4.864 4.340 0.037 0.000 0.262 77 L C -0.882 176.011 176.870 0.039 0.000 0.974 77 L CA -0.432 54.428 54.840 0.033 0.000 0.822 77 L CB 1.842 43.922 42.059 0.035 0.000 1.339 77 L HN 0.518 nan 8.230 nan 0.000 0.409 78 K N 4.267 124.693 120.400 0.043 0.000 2.345 78 K HA 0.685 5.027 4.320 0.037 0.000 0.255 78 K C -1.218 175.421 176.600 0.066 0.000 0.934 78 K CA -0.637 55.681 56.287 0.051 0.000 0.801 78 K CB 1.227 33.752 32.500 0.042 0.000 1.137 78 K HN 0.731 nan 8.250 nan 0.000 0.424 79 R N 2.815 123.373 120.500 0.096 0.000 2.637 79 R HA 0.367 4.729 4.340 0.037 0.000 0.291 79 R C -0.707 175.701 176.300 0.180 0.000 0.963 79 R CA -1.110 55.083 56.100 0.156 0.000 0.901 79 R CB 1.309 31.725 30.300 0.194 0.000 1.160 79 R HN 0.549 nan 8.270 nan 0.000 0.457 80 N N 0.799 119.573 118.700 0.124 0.000 2.426 80 N HA 0.382 5.144 4.740 0.037 0.000 0.275 80 N C -0.444 174.952 175.510 -0.190 0.000 1.019 80 N CA -0.103 52.943 53.050 -0.008 0.000 0.941 80 N CB 2.137 40.617 38.487 -0.012 0.000 1.123 80 N HN 0.784 nan 8.380 nan 0.000 0.486 81 G N 0.687 109.182 108.800 -0.509 0.000 2.730 81 G HA2 0.694 4.676 3.960 0.037 0.000 0.289 81 G HA3 0.694 4.676 3.960 0.037 0.000 0.289 81 G C -1.012 173.597 174.900 -0.485 0.000 1.341 81 G CA -0.481 44.036 45.100 -0.970 0.000 0.932 81 G HN 0.347 nan 8.290 nan 0.000 0.481 82 K N -0.859 119.307 120.400 -0.391 0.000 2.527 82 K HA 0.525 4.867 4.320 0.037 0.000 0.260 82 K C -2.007 174.514 176.600 -0.131 0.000 0.937 82 K CA -0.765 55.459 56.287 -0.105 0.000 0.826 82 K CB 2.858 35.435 32.500 0.128 0.000 1.359 82 K HN 0.295 nan 8.250 nan 0.000 0.434 83 L N 3.578 124.824 121.223 0.037 0.000 2.372 83 L HA 0.522 4.884 4.340 0.037 0.000 0.274 83 L C -1.817 175.193 176.870 0.234 0.000 0.988 83 L CA -0.303 54.560 54.840 0.038 0.000 0.833 83 L CB 0.913 43.096 42.059 0.208 0.000 1.236 83 L HN 0.607 nan 8.230 nan 0.000 0.410 84 Y N 3.141 123.571 120.300 0.218 0.000 2.588 84 Y HA 0.874 5.446 4.550 0.037 0.000 0.343 84 Y C -2.894 173.136 175.900 0.217 0.000 1.065 84 Y CA -3.502 54.715 58.100 0.196 0.000 1.038 84 Y CB 0.367 38.891 38.460 0.106 0.000 1.297 84 Y HN 0.394 nan 8.280 nan 0.000 0.467 85 P HA -0.040 nan 4.420 nan 0.000 0.266 85 P C -0.143 177.323 177.300 0.277 0.000 1.195 85 P CA 0.051 63.387 63.100 0.394 0.000 0.768 85 P CB 0.544 32.474 31.700 0.384 0.000 0.838 86 N N 4.152 122.901 118.700 0.081 0.000 2.357 86 N HA -0.064 4.698 4.740 0.037 0.000 0.257 86 N C -1.486 174.040 175.510 0.027 0.000 1.250 86 N CA -0.729 52.333 53.050 0.021 0.000 0.862 86 N CB 0.313 38.614 38.487 -0.309 0.000 1.066 86 N HN 0.178 nan 8.380 nan 0.000 0.468 87 P HA -0.008 nan 4.420 nan 0.000 0.230 87 P C 0.142 177.234 177.300 -0.345 0.000 1.158 87 P CA 1.037 64.023 63.100 -0.190 0.000 0.769 87 P CB 0.013 31.523 31.700 -0.317 0.000 0.807 88 F N -1.711 118.214 119.950 -0.041 0.000 2.732 88 F HA 0.364 4.916 4.527 0.041 0.000 0.303 88 F C 1.770 177.514 175.800 -0.093 0.000 1.110 88 F CA 0.420 58.387 58.000 -0.054 0.000 1.355 88 F CB -0.526 38.448 39.000 -0.044 0.000 1.081 88 F HN -0.041 nan 8.300 nan 0.000 0.565 89 G N 0.409 109.204 108.800 -0.008 0.000 2.159 89 G HA2 -0.278 3.704 3.960 0.037 0.000 0.256 89 G HA3 -0.278 3.704 3.960 0.037 0.000 0.256 89 G C 0.043 174.811 174.900 -0.219 0.000 0.977 89 G CA -0.259 44.784 45.100 -0.095 0.000 0.652 89 G HN 0.414 nan 8.290 nan 0.000 0.531 90 E N 1.382 121.424 120.200 -0.263 0.000 2.373 90 E HA 0.307 4.679 4.350 0.037 0.000 0.267 90 E C -1.903 174.276 176.600 -0.701 0.000 1.032 90 E CA -1.314 54.857 56.400 -0.382 0.000 0.889 90 E CB 0.895 30.381 29.700 -0.358 0.000 0.984 90 E HN 0.155 nan 8.360 nan 0.000 0.425 91 P HA -0.026 nan 4.420 nan 0.000 0.232 91 P C -1.337 175.632 177.300 -0.551 0.000 1.738 91 P CA 0.517 62.973 63.100 -1.072 0.000 0.948 91 P CB -0.488 30.913 31.700 -0.499 0.000 1.943 92 H N -1.316 117.434 119.070 -0.533 0.000 2.960 92 H HA 0.638 5.216 4.556 0.037 0.000 0.323 92 H C -1.191 174.219 175.328 0.137 0.000 1.326 92 H CA -1.202 54.853 56.048 0.013 0.000 1.124 92 H CB 0.278 30.067 29.762 0.046 0.000 1.853 92 H HN -0.175 nan 8.280 nan 0.000 0.536 93 L N 0.619 122.102 121.223 0.433 0.000 2.334 93 L HA 0.609 4.971 4.340 0.037 0.000 0.270 93 L C -0.256 176.726 176.870 0.186 0.000 1.018 93 L CA -0.993 54.023 54.840 0.295 0.000 0.811 93 L CB 2.071 44.279 42.059 0.249 0.000 1.271 93 L HN 0.642 nan 8.230 nan 0.000 0.443 94 S N 1.680 117.354 115.700 -0.043 0.000 2.451 94 S HA 0.499 4.991 4.470 0.037 0.000 0.301 94 S C -0.600 173.793 174.600 -0.346 0.000 1.116 94 S CA -0.389 57.703 58.200 -0.179 0.000 1.093 94 S CB 1.513 64.522 63.200 -0.318 0.000 1.017 94 S HN 0.335 nan 8.310 nan 0.000 0.482 95 I N 3.286 123.744 120.570 -0.187 0.000 2.336 95 I HA 0.521 4.713 4.170 0.037 0.000 0.292 95 I C -0.885 175.129 176.117 -0.170 0.000 0.991 95 I CA -0.449 60.745 61.300 -0.177 0.000 1.227 95 I CB 1.060 39.020 38.000 -0.066 0.000 1.366 95 I HN 0.449 nan 8.210 nan 0.000 0.466 96 D N 6.101 126.382 120.400 -0.199 0.000 2.787 96 D HA 0.363 5.025 4.640 0.037 0.000 0.246 96 D C -1.796 174.410 176.300 -0.158 0.000 1.150 96 D CA -0.111 53.834 54.000 -0.092 0.000 0.864 96 D CB 1.037 41.852 40.800 0.025 0.000 1.481 96 D HN 0.325 nan 8.370 nan 0.000 0.509 97 Y N 0.671 120.899 120.300 -0.119 0.000 2.485 97 Y HA 0.274 4.845 4.550 0.036 0.000 0.345 97 Y C 0.692 176.571 175.900 -0.035 0.000 0.998 97 Y CA -0.882 57.167 58.100 -0.085 0.000 1.059 97 Y CB 1.617 40.001 38.460 -0.127 0.000 1.234 97 Y HN 0.264 nan 8.280 nan 0.000 0.461 98 E N 1.919 122.190 120.200 0.118 0.000 2.417 98 E HA -0.036 4.336 4.350 0.037 0.000 0.261 98 E C -0.387 176.276 176.600 0.104 0.000 1.000 98 E CA 0.583 57.035 56.400 0.087 0.000 0.919 98 E CB -0.104 29.636 29.700 0.067 0.000 0.955 98 E HN 0.824 nan 8.360 nan 0.000 0.455 99 N N 1.474 120.228 118.700 0.090 0.000 2.776 99 N HA -0.241 4.521 4.740 0.037 0.000 0.250 99 N C -0.628 174.951 175.510 0.115 0.000 1.112 99 N CA 0.708 53.813 53.050 0.092 0.000 0.733 99 N CB -0.755 37.780 38.487 0.080 0.000 1.097 99 N HN 0.329 nan 8.380 nan 0.000 0.558 100 S N -1.107 114.670 115.700 0.127 0.000 4.199 100 S HA 0.865 5.357 4.470 0.037 0.000 0.257 100 S C -1.386 173.354 174.600 0.235 0.000 1.079 100 S CA -0.431 57.865 58.200 0.159 0.000 1.498 100 S CB 0.673 63.891 63.200 0.030 0.000 1.260 100 S HN 0.282 nan 8.310 nan 0.000 0.749 101 F N 0.047 120.005 119.950 0.013 0.000 2.675 101 F HA 0.974 5.524 4.527 0.038 0.000 0.324 101 F C -0.548 175.258 175.800 0.011 0.000 1.106 101 F CA -1.173 56.826 58.000 -0.002 0.000 0.970 101 F CB 1.092 40.056 39.000 -0.061 0.000 1.385 101 F HN 0.592 nan 8.300 nan 0.000 0.489 102 A N 0.833 123.760 122.820 0.178 0.000 2.340 102 A HA 0.952 5.294 4.320 0.037 0.000 0.331 102 A C -1.002 176.660 177.584 0.130 0.000 1.140 102 A CA -0.285 51.778 52.037 0.043 0.000 0.801 102 A CB 0.914 19.977 19.000 0.104 0.000 1.234 102 A HN 1.665 nan 8.150 nan 0.000 0.469 103 A N 2.350 125.176 122.820 0.010 0.000 2.498 103 A HA 0.923 5.265 4.320 0.037 0.000 0.298 103 A C -3.105 174.502 177.584 0.039 0.000 1.075 103 A CA -1.811 50.267 52.037 0.068 0.000 0.714 103 A CB 1.284 20.315 19.000 0.052 0.000 1.299 103 A HN 0.565 nan 8.150 nan 0.000 0.407 104 P HA 0.334 nan 4.420 nan 0.000 0.271 104 P C -1.015 176.268 177.300 -0.028 0.000 1.218 104 P CA -0.054 63.044 63.100 -0.003 0.000 0.780 104 P CB 0.807 32.334 31.700 -0.288 0.000 0.901 105 L N 3.413 124.651 121.223 0.025 0.000 2.438 105 L HA 0.419 4.781 4.340 0.037 0.000 0.270 105 L C -1.269 175.642 176.870 0.069 0.000 0.972 105 L CA -0.911 53.946 54.840 0.029 0.000 0.831 105 L CB 2.358 44.422 42.059 0.008 0.000 1.273 105 L HN 0.068 nan 8.230 nan 0.000 0.405 106 V N 5.584 125.548 119.914 0.084 0.000 2.513 106 V HA 0.463 4.605 4.120 0.037 0.000 0.299 106 V C 0.281 176.394 176.094 0.032 0.000 1.035 106 V CA -0.557 61.804 62.300 0.102 0.000 0.889 106 V CB 2.286 34.201 31.823 0.153 0.000 0.988 106 V HN 0.553 nan 8.190 nan 0.000 0.440 107 I N 5.300 125.837 120.570 -0.055 0.000 2.281 107 I HA 0.191 4.383 4.170 0.037 0.000 0.293 107 I C 1.143 177.183 176.117 -0.127 0.000 1.085 107 I CA -0.033 61.167 61.300 -0.167 0.000 1.257 107 I CB 0.844 38.645 38.000 -0.332 0.000 1.430 107 I HN 0.596 nan 8.210 nan 0.000 0.489 108 L N 4.597 125.748 121.223 -0.121 0.000 2.141 108 L HA 0.037 4.399 4.340 0.037 0.000 0.209 108 L C 0.868 177.640 176.870 -0.164 0.000 1.094 108 L CA 1.330 56.077 54.840 -0.154 0.000 0.763 108 L CB -0.057 41.834 42.059 -0.281 0.000 0.908 108 L HN 0.651 nan 8.230 nan 0.000 0.437 109 E N -1.519 118.570 120.200 -0.185 0.000 2.400 109 E HA 0.248 4.620 4.350 0.037 0.000 0.285 109 E C -1.266 175.156 176.600 -0.296 0.000 1.005 109 E CA -0.240 56.064 56.400 -0.161 0.000 0.816 109 E CB 2.027 31.700 29.700 -0.045 0.000 1.220 109 E HN -0.172 nan 8.360 nan 0.000 0.426 110 T N 1.214 115.504 114.554 -0.440 0.000 2.889 110 T HA 0.235 4.608 4.350 0.037 0.000 0.315 110 T C -1.103 173.169 174.700 -0.714 0.000 1.291 110 T CA -0.309 61.326 62.100 -0.775 0.000 1.028 110 T CB 1.193 69.631 68.868 -0.716 0.000 1.235 110 T HN 0.571 nan 8.240 nan 0.000 0.491 111 D N 1.491 121.413 120.400 -0.796 0.000 2.395 111 D HA 0.104 4.766 4.640 0.037 0.000 0.213 111 D C 0.689 176.983 176.300 -0.011 0.000 1.110 111 D CA -0.108 53.752 54.000 -0.234 0.000 0.835 111 D CB -0.362 40.432 40.800 -0.009 0.000 0.965 111 D HN 0.698 nan 8.370 nan 0.000 0.505 112 Y N 0.278 120.575 120.300 -0.005 0.000 3.300 112 Y HA -0.388 4.184 4.550 0.037 0.000 0.453 112 Y C 2.065 177.931 175.900 -0.057 0.000 1.180 112 Y CA 1.813 59.979 58.100 0.109 0.000 2.522 112 Y CB -1.897 36.595 38.460 0.053 0.000 0.854 112 Y HN 0.327 nan 8.280 nan 0.000 0.511 113 S N -1.508 114.207 115.700 0.026 0.000 2.505 113 S HA 0.226 4.718 4.470 0.037 0.000 0.216 113 S C 1.158 175.665 174.600 -0.155 0.000 1.018 113 S CA 0.392 58.535 58.200 -0.096 0.000 0.911 113 S CB 0.291 63.469 63.200 -0.036 0.000 0.818 113 S HN 0.560 nan 8.310 nan 0.000 0.497 114 N N 0.031 118.656 118.700 -0.124 0.000 2.594 114 N HA 0.234 4.996 4.740 0.037 0.000 0.237 114 N C -0.484 175.071 175.510 0.076 0.000 1.057 114 N CA 0.547 53.482 53.050 -0.192 0.000 0.883 114 N CB 0.865 38.968 38.487 -0.640 0.000 1.538 114 N HN 0.622 nan 8.380 nan 0.000 0.451 115 Y N -0.415 119.910 120.300 0.042 0.000 2.625 115 Y HA 0.806 5.377 4.550 0.036 0.000 0.338 115 Y C -1.783 174.168 175.900 0.085 0.000 1.123 115 Y CA -1.719 56.471 58.100 0.150 0.000 1.046 115 Y CB 1.099 39.550 38.460 -0.015 0.000 1.299 115 Y HN 0.004 nan 8.280 nan 0.000 0.464 116 A N 0.687 123.451 122.820 -0.094 0.000 2.520 116 A HA 0.735 5.077 4.320 0.037 0.000 0.298 116 A C -1.818 175.726 177.584 -0.067 0.000 1.051 116 A CA -0.671 51.150 52.037 -0.360 0.000 0.690 116 A CB 0.831 19.400 19.000 -0.719 0.000 1.281 116 A HN 1.097 nan 8.150 nan 0.000 0.402 117 c N 2.346 120.905 118.600 -0.069 0.000 2.319 117 c HA 0.752 5.344 4.570 0.037 0.000 0.323 117 c C -0.019 174.066 174.090 -0.008 0.000 1.277 117 c CA -0.657 55.697 56.329 0.042 0.000 1.517 117 c CB -0.640 41.789 42.510 -0.136 0.000 2.206 117 c HN 0.729 nan 8.230 nan 0.000 0.486 118 L N 2.716 124.065 121.223 0.211 0.000 2.333 118 L HA 0.681 5.043 4.340 0.037 0.000 0.269 118 L C -0.954 176.259 176.870 0.571 0.000 1.010 118 L CA -0.707 54.253 54.840 0.200 0.000 0.818 118 L CB 1.782 43.810 42.059 -0.051 0.000 1.306 118 L HN 0.615 nan 8.230 nan 0.000 0.430 119 Y N 0.907 121.368 120.300 0.269 0.000 2.442 119 Y HA 0.529 5.100 4.550 0.034 0.000 0.330 119 Y C -0.855 175.178 175.900 0.222 0.000 1.100 119 Y CA -0.684 57.604 58.100 0.314 0.000 1.034 119 Y CB 2.232 40.849 38.460 0.262 0.000 1.285 119 Y HN 0.522 nan 8.280 nan 0.000 0.440 120 S N 4.831 120.352 115.700 -0.298 0.000 2.549 120 S HA 0.838 5.330 4.470 0.037 0.000 0.280 120 S C -1.786 172.520 174.600 -0.491 0.000 1.109 120 S CA -0.362 57.698 58.200 -0.233 0.000 0.905 120 S CB 1.221 64.484 63.200 0.106 0.000 1.081 120 S HN 0.913 nan 8.310 nan 0.000 0.477 121 c N 4.458 122.863 118.600 -0.325 0.000 2.880 121 c HA 0.837 5.429 4.570 0.037 0.000 0.320 121 c C -1.432 172.597 174.090 -0.103 0.000 1.176 121 c CA -0.543 55.645 56.329 -0.234 0.000 1.390 121 c CB 0.734 43.110 42.510 -0.223 0.000 1.846 121 c HN 0.933 nan 8.230 nan 0.000 0.478 122 I N 4.418 124.934 120.570 -0.090 0.000 2.499 122 I HA 0.491 4.683 4.170 0.037 0.000 0.288 122 I C -0.794 175.140 176.117 -0.305 0.000 1.048 122 I CA 0.226 61.432 61.300 -0.158 0.000 1.062 122 I CB 1.571 39.495 38.000 -0.127 0.000 1.238 122 I HN 0.608 nan 8.210 nan 0.000 0.426 123 D N 6.579 126.834 120.400 -0.242 0.000 2.304 123 D HA 0.208 4.870 4.640 0.037 0.000 0.250 123 D C -0.873 175.234 176.300 -0.322 0.000 1.107 123 D CA 0.427 54.285 54.000 -0.238 0.000 0.885 123 D CB 0.902 41.632 40.800 -0.118 0.000 1.192 123 D HN 0.300 nan 8.370 nan 0.000 0.436 124 Y N 0.945 121.158 120.300 -0.143 0.000 2.458 124 Y HA 0.067 4.634 4.550 0.028 0.000 0.322 124 Y C 1.708 177.485 175.900 -0.204 0.000 1.259 124 Y CA -0.972 56.979 58.100 -0.248 0.000 1.302 124 Y CB 0.479 38.523 38.460 -0.693 0.000 1.314 124 Y HN 0.277 nan 8.280 nan 0.000 0.509 125 N N 0.221 118.988 118.700 0.112 0.000 2.550 125 N HA -0.125 4.637 4.740 0.037 0.000 0.186 125 N C -0.033 175.575 175.510 0.165 0.000 1.110 125 N CA 0.673 53.797 53.050 0.123 0.000 0.912 125 N CB -0.744 37.837 38.487 0.156 0.000 0.968 125 N HN 0.548 nan 8.380 nan 0.000 0.448 126 F N -2.812 117.252 119.950 0.191 0.000 2.850 126 F HA 0.687 5.224 4.527 0.017 0.000 0.306 126 F C 1.071 177.040 175.800 0.282 0.000 1.162 126 F CA -0.961 57.140 58.000 0.169 0.000 1.327 126 F CB 0.117 39.168 39.000 0.086 0.000 0.953 126 F HN 0.015 nan 8.300 nan 0.000 0.507 127 G N -0.066 108.817 108.800 0.138 0.000 2.147 127 G HA2 -0.291 3.691 3.960 0.037 0.000 0.244 127 G HA3 -0.291 3.691 3.960 0.037 0.000 0.244 127 G C -0.593 174.324 174.900 0.028 0.000 1.005 127 G CA 0.353 45.516 45.100 0.105 0.000 0.713 127 G HN 0.492 nan 8.290 nan 0.000 0.515 128 Y N 0.088 120.312 120.300 -0.127 0.000 2.605 128 Y HA 0.782 5.351 4.550 0.031 0.000 0.343 128 Y C 0.501 176.423 175.900 0.037 0.000 1.036 128 Y CA -0.914 57.171 58.100 -0.025 0.000 1.065 128 Y CB 1.544 39.997 38.460 -0.012 0.000 1.288 128 Y HN 0.416 nan 8.280 nan 0.000 0.481 129 H N -1.800 117.352 119.070 0.137 0.000 2.894 129 H HA 0.798 5.372 4.556 0.030 0.000 0.368 129 H C -1.658 173.676 175.328 0.010 0.000 1.181 129 H CA -1.170 54.824 56.048 -0.091 0.000 1.146 129 H CB 1.880 31.577 29.762 -0.109 0.000 1.839 129 H HN 0.449 nan 8.280 nan 0.000 0.557 130 S N 1.301 116.911 115.700 -0.149 0.000 2.532 130 S HA 0.310 4.802 4.470 0.037 0.000 0.299 130 S C -1.131 173.265 174.600 -0.339 0.000 1.105 130 S CA -0.756 57.357 58.200 -0.145 0.000 1.018 130 S CB 1.369 64.664 63.200 0.157 0.000 1.021 130 S HN 0.755 nan 8.310 nan 0.000 0.483 131 D N 0.541 120.609 120.400 -0.553 0.000 2.490 131 D HA 0.670 5.332 4.640 0.037 0.000 0.232 131 D C -1.239 174.420 176.300 -1.068 0.000 1.053 131 D CA -0.633 52.985 54.000 -0.637 0.000 0.914 131 D CB 0.548 41.222 40.800 -0.209 0.000 1.431 131 D HN 0.270 nan 8.370 nan 0.000 0.483 132 F N -0.031 119.810 119.950 -0.180 0.000 2.562 132 F HA 0.549 5.099 4.527 0.038 0.000 0.319 132 F C -0.203 175.427 175.800 -0.282 0.000 1.154 132 F CA -0.695 57.151 58.000 -0.257 0.000 0.931 132 F CB 2.500 41.432 39.000 -0.113 0.000 1.198 132 F HN 0.180 nan 8.300 nan 0.000 0.444 133 S N 2.822 118.294 115.700 -0.379 0.000 2.536 133 S HA 0.837 5.329 4.470 0.037 0.000 0.298 133 S C -1.330 173.001 174.600 -0.449 0.000 1.083 133 S CA -0.658 57.415 58.200 -0.212 0.000 0.995 133 S CB 1.455 64.362 63.200 -0.489 0.000 1.058 133 S HN 0.353 nan 8.310 nan 0.000 0.488 134 F N 0.963 121.107 119.950 0.323 0.000 2.599 134 F HA 0.616 5.165 4.527 0.037 0.000 0.311 134 F C -0.373 175.661 175.800 0.391 0.000 1.076 134 F CA -0.868 57.336 58.000 0.338 0.000 0.937 134 F CB 1.213 40.276 39.000 0.104 0.000 1.282 134 F HN 0.307 nan 8.300 nan 0.000 0.460 135 I N 2.908 123.833 120.570 0.592 0.000 2.382 135 I HA 0.345 4.537 4.170 0.037 0.000 0.286 135 I C -1.234 175.297 176.117 0.690 0.000 1.002 135 I CA -0.475 61.129 61.300 0.506 0.000 1.135 135 I CB 1.139 39.377 38.000 0.397 0.000 1.288 135 I HN 0.308 nan 8.210 nan 0.000 0.448 136 F N 3.747 123.834 119.950 0.229 0.000 2.458 136 F HA 0.586 5.135 4.527 0.038 0.000 0.330 136 F C 0.468 176.447 175.800 0.299 0.000 1.082 136 F CA -1.017 57.091 58.000 0.180 0.000 0.995 136 F CB 2.086 40.944 39.000 -0.235 0.000 1.170 136 F HN 0.255 nan 8.300 nan 0.000 0.478 137 S N 1.957 118.004 115.700 0.579 0.000 2.548 137 S HA 0.480 4.972 4.470 0.037 0.000 0.286 137 S C 0.625 175.483 174.600 0.429 0.000 1.098 137 S CA -0.720 57.746 58.200 0.444 0.000 0.930 137 S CB 1.318 64.667 63.200 0.249 0.000 1.070 137 S HN 0.582 nan 8.310 nan 0.000 0.480 138 R N 1.375 121.959 120.500 0.140 0.000 2.313 138 R HA 0.161 4.524 4.340 0.037 0.000 0.199 138 R C 0.580 176.909 176.300 0.048 0.000 0.958 138 R CA 0.328 56.375 56.100 -0.088 0.000 1.047 138 R CB -0.678 29.431 30.300 -0.318 0.000 0.955 138 R HN 0.736 nan 8.270 nan 0.000 0.481 139 S N -2.501 113.205 115.700 0.010 0.000 2.732 139 S HA 0.597 5.089 4.470 0.037 0.000 0.293 139 S C 0.770 175.085 174.600 -0.475 0.000 1.159 139 S CA -0.327 57.721 58.200 -0.254 0.000 0.847 139 S CB 1.634 64.740 63.200 -0.157 0.000 1.169 139 S HN -0.046 nan 8.310 nan 0.000 0.501 140 A N 0.621 123.062 122.820 -0.631 0.000 2.015 140 A HA 0.155 4.497 4.320 0.037 0.000 0.219 140 A C 0.740 178.314 177.584 -0.016 0.000 1.163 140 A CA 0.773 52.558 52.037 -0.421 0.000 0.646 140 A CB -0.796 18.054 19.000 -0.250 0.000 0.806 140 A HN 0.705 nan 8.150 nan 0.000 0.448 141 N N -1.457 117.250 118.700 0.011 0.000 2.381 141 N HA 0.608 5.370 4.740 0.037 0.000 0.294 141 N C -1.697 173.838 175.510 0.042 0.000 1.216 141 N CA -0.409 52.718 53.050 0.129 0.000 0.803 141 N CB 1.926 40.463 38.487 0.084 0.000 1.372 141 N HN 0.136 nan 8.380 nan 0.000 0.500 142 L N 0.801 121.993 121.223 -0.053 0.000 2.470 142 L HA 0.590 4.952 4.340 0.037 0.000 0.268 142 L C -0.668 176.123 176.870 -0.132 0.000 0.964 142 L CA -0.596 54.124 54.840 -0.201 0.000 0.839 142 L CB 1.442 43.086 42.059 -0.691 0.000 1.276 142 L HN 0.689 nan 8.230 nan 0.000 0.403 143 A N 2.931 125.778 122.820 0.045 0.000 2.462 143 A HA 0.251 4.593 4.320 0.037 0.000 0.243 143 A C 0.783 178.301 177.584 -0.110 0.000 1.076 143 A CA 0.111 52.143 52.037 -0.007 0.000 0.773 143 A CB 0.009 19.009 19.000 0.000 0.000 1.010 143 A HN 0.870 nan 8.150 nan 0.000 0.493 144 D N 0.687 121.024 120.400 -0.105 0.000 2.172 144 D HA -0.259 4.403 4.640 0.037 0.000 0.196 144 D C 2.160 178.339 176.300 -0.202 0.000 0.999 144 D CA 2.173 56.105 54.000 -0.113 0.000 0.856 144 D CB -0.171 40.585 40.800 -0.073 0.000 0.934 144 D HN 0.865 nan 8.370 nan 0.000 0.453 145 Q N -0.595 119.011 119.800 -0.324 0.000 2.170 145 Q HA -0.208 4.154 4.340 0.037 0.000 0.203 145 Q C 1.499 177.156 176.000 -0.571 0.000 0.976 145 Q CA 1.227 56.759 55.803 -0.452 0.000 0.858 145 Q CB -0.501 27.889 28.738 -0.579 0.000 0.907 145 Q HN 0.366 nan 8.270 nan 0.000 0.433 146 Y N 0.608 120.745 120.300 -0.273 0.000 2.314 146 Y HA 0.014 4.586 4.550 0.036 0.000 0.294 146 Y C 2.479 178.109 175.900 -0.450 0.000 1.119 146 Y CA 0.251 58.056 58.100 -0.492 0.000 1.179 146 Y CB -0.277 37.920 38.460 -0.439 0.000 1.025 146 Y HN -0.084 nan 8.280 nan 0.000 0.541 147 V N 0.603 120.409 119.914 -0.180 0.000 2.324 147 V HA -0.350 3.792 4.120 0.037 0.000 0.250 147 V C 2.112 178.139 176.094 -0.112 0.000 1.060 147 V CA 2.088 64.300 62.300 -0.145 0.000 1.042 147 V CB -0.588 31.173 31.823 -0.103 0.000 0.650 147 V HN 0.359 nan 8.190 nan 0.000 0.450 148 K N -0.262 120.059 120.400 -0.131 0.000 2.148 148 K HA -0.169 4.173 4.320 0.037 0.000 0.204 148 K C 2.228 178.768 176.600 -0.100 0.000 1.050 148 K CA 1.217 57.447 56.287 -0.095 0.000 0.942 148 K CB -0.173 32.268 32.500 -0.098 0.000 0.724 148 K HN 0.432 nan 8.250 nan 0.000 0.446 149 K N 0.252 120.548 120.400 -0.174 0.000 2.057 149 K HA -0.119 4.223 4.320 0.037 0.000 0.207 149 K C 2.225 178.771 176.600 -0.090 0.000 1.049 149 K CA 1.423 57.614 56.287 -0.159 0.000 0.931 149 K CB -0.177 32.138 32.500 -0.308 0.000 0.714 149 K HN 0.147 nan 8.250 nan 0.000 0.440 150 c N 0.989 119.543 118.600 -0.077 0.000 2.432 150 c HA -0.100 4.492 4.570 0.037 0.000 0.277 150 c C 2.603 176.756 174.090 0.106 0.000 1.249 150 c CA 0.706 57.039 56.329 0.006 0.000 1.725 150 c CB -0.608 41.986 42.510 0.141 0.000 2.028 150 c HN 0.583 nan 8.230 nan 0.000 0.477 151 E N 1.011 121.270 120.200 0.098 0.000 2.097 151 E HA -0.245 4.127 4.350 0.037 0.000 0.196 151 E C 2.155 178.829 176.600 0.124 0.000 1.000 151 E CA 1.601 58.090 56.400 0.150 0.000 0.804 151 E CB -0.193 29.545 29.700 0.063 0.000 0.740 151 E HN 0.599 nan 8.360 nan 0.000 0.454 152 A N 1.123 123.964 122.820 0.036 0.000 1.902 152 A HA -0.085 4.257 4.320 0.037 0.000 0.217 152 A C 2.403 179.978 177.584 -0.014 0.000 1.181 152 A CA 1.870 53.914 52.037 0.011 0.000 0.623 152 A CB -0.760 18.231 19.000 -0.015 0.000 0.818 152 A HN 0.440 nan 8.150 nan 0.000 0.443 153 A N -1.085 121.684 122.820 -0.086 0.000 1.902 153 A HA 0.037 4.379 4.320 0.037 0.000 0.217 153 A C 1.929 179.383 177.584 -0.216 0.000 1.181 153 A CA 1.545 53.460 52.037 -0.204 0.000 0.623 153 A CB -0.715 18.080 19.000 -0.341 0.000 0.818 153 A HN 0.434 nan 8.150 nan 0.000 0.443 154 F N 0.112 120.073 119.950 0.017 0.000 2.146 154 F HA -0.057 4.491 4.527 0.035 0.000 0.298 154 F C 2.262 178.068 175.800 0.011 0.000 1.096 154 F CA 1.628 59.645 58.000 0.030 0.000 1.275 154 F CB -0.439 38.666 39.000 0.177 0.000 1.008 154 F HN 0.104 nan 8.300 nan 0.000 0.480 155 K N -0.043 120.481 120.400 0.207 0.000 2.152 155 K HA -0.246 4.096 4.320 0.037 0.000 0.206 155 K C 1.718 178.352 176.600 0.056 0.000 1.048 155 K CA 1.587 57.945 56.287 0.118 0.000 0.933 155 K CB -0.405 32.149 32.500 0.090 0.000 0.721 155 K HN 0.194 nan 8.250 nan 0.000 0.447 156 N N 1.135 119.847 118.700 0.020 0.000 2.459 156 N HA -0.085 4.677 4.740 0.037 0.000 0.181 156 N C 1.083 176.572 175.510 -0.036 0.000 1.046 156 N CA 0.580 53.621 53.050 -0.015 0.000 0.904 156 N CB 0.129 38.592 38.487 -0.040 0.000 0.964 156 N HN 0.250 nan 8.380 nan 0.000 0.444 157 I N -4.556 115.987 120.570 -0.046 0.000 3.877 157 I HA 0.455 4.647 4.170 0.037 0.000 0.332 157 I C -0.369 175.729 176.117 -0.032 0.000 1.525 157 I CA -0.457 60.793 61.300 -0.083 0.000 1.146 157 I CB -0.150 37.728 38.000 -0.203 0.000 1.137 157 I HN -0.157 nan 8.210 nan 0.000 0.424 158 N N 0.154 118.862 118.700 0.014 0.000 2.829 158 N HA -0.129 4.634 4.740 0.037 0.000 0.250 158 N C -0.419 175.135 175.510 0.074 0.000 1.090 158 N CA 0.795 53.869 53.050 0.040 0.000 0.781 158 N CB -1.327 37.176 38.487 0.025 0.000 1.124 158 N HN 0.358 nan 8.380 nan 0.000 0.559 159 V N 0.787 120.763 119.914 0.104 0.000 2.498 159 V HA 0.148 4.290 4.120 0.037 0.000 0.279 159 V C 0.563 176.711 176.094 0.091 0.000 1.048 159 V CA -0.621 61.745 62.300 0.111 0.000 0.967 159 V CB 1.515 33.436 31.823 0.163 0.000 0.988 159 V HN 0.157 nan 8.190 nan 0.000 0.473 160 D N 3.878 124.302 120.400 0.040 0.000 2.348 160 D HA 0.004 4.666 4.640 0.037 0.000 0.259 160 D C 1.489 177.812 176.300 0.038 0.000 1.296 160 D CA 0.249 54.270 54.000 0.036 0.000 0.931 160 D CB 1.254 42.058 40.800 0.007 0.000 1.067 160 D HN 0.763 nan 8.370 nan 0.000 0.503 161 T N -0.410 114.224 114.554 0.135 0.000 3.098 161 T HA -0.158 4.214 4.350 0.037 0.000 0.266 161 T C 1.654 176.498 174.700 0.242 0.000 1.145 161 T CA 1.155 63.426 62.100 0.284 0.000 1.092 161 T CB -0.488 68.570 68.868 0.317 0.000 0.908 161 T HN 0.389 nan 8.240 nan 0.000 0.526 162 T N -0.145 114.476 114.554 0.111 0.000 3.051 162 T HA 0.042 4.414 4.350 0.037 0.000 0.269 162 T C 1.874 176.599 174.700 0.042 0.000 1.127 162 T CA 0.251 62.400 62.100 0.082 0.000 1.107 162 T CB -0.419 68.477 68.868 0.046 0.000 0.898 162 T HN 0.429 nan 8.240 nan 0.000 0.517 163 R N -0.398 120.080 120.500 -0.036 0.000 2.307 163 R HA 0.241 4.603 4.340 0.037 0.000 0.199 163 R C -0.282 175.888 176.300 -0.217 0.000 1.000 163 R CA 0.003 56.017 56.100 -0.144 0.000 1.023 163 R CB -0.235 29.914 30.300 -0.252 0.000 0.908 163 R HN 0.357 nan 8.270 nan 0.000 0.473 164 F N 0.287 120.207 119.950 -0.049 0.000 2.484 164 F HA 0.105 4.655 4.527 0.038 0.000 0.360 164 F C 0.470 176.254 175.800 -0.027 0.000 1.101 164 F CA -0.152 57.818 58.000 -0.050 0.000 1.251 164 F CB 0.828 39.810 39.000 -0.031 0.000 1.132 164 F HN -0.338 nan 8.300 nan 0.000 0.570 165 V N 3.910 123.923 119.914 0.165 0.000 2.540 165 V HA 0.294 4.437 4.120 0.037 0.000 0.302 165 V C -0.188 175.934 176.094 0.046 0.000 1.035 165 V CA -1.447 60.902 62.300 0.082 0.000 0.873 165 V CB 1.846 33.700 31.823 0.051 0.000 0.992 165 V HN 0.585 nan 8.190 nan 0.000 0.428 166 K N 2.126 122.502 120.400 -0.039 0.000 2.298 166 K HA 0.409 4.751 4.320 0.037 0.000 0.280 166 K C -0.095 176.435 176.600 -0.117 0.000 1.032 166 K CA -0.201 55.976 56.287 -0.183 0.000 0.958 166 K CB 0.810 33.168 32.500 -0.237 0.000 0.978 166 K HN 0.798 nan 8.250 nan 0.000 0.472 167 T N 2.404 116.880 114.554 -0.130 0.000 2.909 167 T HA 0.153 4.525 4.350 0.037 0.000 0.286 167 T C -0.392 174.286 174.700 -0.037 0.000 1.002 167 T CA -0.732 61.349 62.100 -0.032 0.000 1.074 167 T CB 1.261 70.159 68.868 0.050 0.000 0.984 167 T HN 0.293 nan 8.240 nan 0.000 0.495 168 V N 4.725 124.631 119.914 -0.013 0.000 2.529 168 V HA 0.176 4.318 4.120 0.037 0.000 0.292 168 V C 0.262 176.382 176.094 0.044 0.000 1.028 168 V CA 0.301 62.599 62.300 -0.003 0.000 1.074 168 V CB 0.279 32.088 31.823 -0.022 0.000 0.958 168 V HN 0.743 nan 8.190 nan 0.000 0.481 169 Q N 2.483 122.321 119.800 0.063 0.000 2.615 169 Q HA 0.790 5.152 4.340 0.037 0.000 0.298 169 Q C 0.108 176.167 176.000 0.097 0.000 1.023 169 Q CA 0.051 55.943 55.803 0.148 0.000 0.768 169 Q CB 2.581 31.434 28.738 0.192 0.000 1.500 169 Q HN 1.030 nan 8.270 nan 0.000 0.441 170 G N 0.173 109.068 108.800 0.159 0.000 2.422 170 G HA2 -0.191 3.791 3.960 0.037 0.000 0.607 170 G HA3 -0.191 3.791 3.960 0.037 0.000 0.607 170 G C 0.282 175.181 174.900 -0.001 0.000 1.270 170 G CA 0.020 45.171 45.100 0.084 0.000 0.992 170 G HN 0.748 nan 8.290 nan 0.000 0.499 171 S N -0.800 114.900 115.700 0.001 0.000 2.547 171 S HA 0.011 4.503 4.470 0.037 0.000 0.235 171 S C 2.316 176.866 174.600 -0.083 0.000 0.980 171 S CA 1.949 60.131 58.200 -0.030 0.000 0.941 171 S CB -0.297 62.902 63.200 -0.001 0.000 0.763 171 S HN 2.156 nan 8.310 nan 0.000 0.532 172 S N -0.451 115.191 115.700 -0.095 0.000 2.561 172 S HA 0.151 4.643 4.470 0.037 0.000 0.225 172 S C 0.720 175.211 174.600 -0.182 0.000 0.977 172 S CA -0.292 57.844 58.200 -0.106 0.000 0.926 172 S CB -0.981 62.175 63.200 -0.073 0.000 0.769 172 S HN 0.556 nan 8.310 nan 0.000 0.533 173 c N 4.049 122.448 118.600 -0.335 0.000 2.401 173 c HA 0.540 5.132 4.570 0.037 0.000 0.365 173 c C -1.876 171.906 174.090 -0.514 0.000 1.250 173 c CA -1.502 54.512 56.329 -0.525 0.000 2.131 173 c CB 0.957 42.806 42.510 -1.102 0.000 2.445 173 c HN 0.404 nan 8.230 nan 0.000 0.550 174 P HA 0.132 nan 4.420 nan 0.000 0.212 174 P C 0.085 177.362 177.300 -0.038 0.000 1.816 174 P CA 0.021 63.037 63.100 -0.140 0.000 0.944 174 P CB -0.249 31.409 31.700 -0.070 0.000 1.896 175 Y N 0.513 120.843 120.300 0.050 0.000 2.193 175 Y HA -0.223 4.349 4.550 0.036 0.000 0.285 175 Y C 2.050 177.977 175.900 0.046 0.000 1.166 175 Y CA 1.529 59.670 58.100 0.068 0.000 1.181 175 Y CB -1.272 37.255 38.460 0.113 0.000 0.976 175 Y HN 0.144 nan 8.280 nan 0.000 0.520 176 D N -1.064 119.445 120.400 0.182 0.000 2.178 176 D HA -0.116 4.546 4.640 0.037 0.000 0.202 176 D C 2.096 178.442 176.300 0.077 0.000 0.974 176 D CA 1.681 55.748 54.000 0.111 0.000 0.841 176 D CB -0.363 40.484 40.800 0.079 0.000 0.953 176 D HN 0.306 nan 8.370 nan 0.000 0.478 177 T N 0.525 115.117 114.554 0.063 0.000 2.812 177 T HA -0.117 4.255 4.350 0.037 0.000 0.264 177 T C 1.934 176.665 174.700 0.053 0.000 1.042 177 T CA 0.863 62.990 62.100 0.044 0.000 1.140 177 T CB -0.147 68.736 68.868 0.026 0.000 0.870 177 T HN 0.220 nan 8.240 nan 0.000 0.445 178 Q N 1.077 120.922 119.800 0.075 0.000 2.096 178 Q HA -0.161 4.201 4.340 0.037 0.000 0.204 178 Q C 2.302 178.342 176.000 0.066 0.000 0.982 178 Q CA 1.335 57.186 55.803 0.080 0.000 0.850 178 Q CB -0.261 28.559 28.738 0.136 0.000 0.901 178 Q HN 0.622 nan 8.270 nan 0.000 0.422 179 K N 0.307 120.750 120.400 0.072 0.000 2.515 179 K HA -0.068 4.274 4.320 0.037 0.000 0.196 179 K C 1.457 178.077 176.600 0.033 0.000 1.038 179 K CA 1.603 57.917 56.287 0.045 0.000 0.967 179 K CB -0.112 32.413 32.500 0.042 0.000 0.780 179 K HN 0.160 nan 8.250 nan 0.000 0.483 180 T N -1.391 113.184 114.554 0.035 0.000 3.086 180 T HA 0.240 4.612 4.350 0.037 0.000 0.250 180 T C 0.933 175.648 174.700 0.024 0.000 1.074 180 T CA -0.502 61.613 62.100 0.026 0.000 0.988 180 T CB -0.146 68.737 68.868 0.025 0.000 0.988 180 T HN 0.041 nan 8.240 nan 0.000 0.530 181 L N 0.000 121.239 121.223 0.027 0.000 2.949 181 L HA 0.000 4.362 4.340 0.037 0.000 0.249 181 L CA 0.000 54.855 54.840 0.025 0.000 0.813 181 L CB 0.000 42.077 42.059 0.030 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502