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 3ohj_1_Q DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDYGLV ALEPAWITAQ QIEAARVAMV DATA SEQUENCE RHFRRGGKIF IRIFPDKPYT KKPLEVRMGK GKGNVEGYVA VVKPGRVMFE DATA SEQUENCE VAGVTEEQAM EALRIAGHKL PIKTKIVRRD AYDEAQ 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 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.296 176.300 -0.007 0.000 0.893 6 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 6 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 7 M N -1.155 118.447 119.600 0.004 0.000 1.627 7 M HA 0.313 4.793 4.480 -0.000 0.000 0.549 7 M C 0.045 176.369 176.300 0.039 0.000 2.217 7 M CA -0.623 54.686 55.300 0.015 0.000 0.707 7 M CB -0.423 32.174 32.600 -0.005 0.000 4.179 7 M HN -0.062 nan 8.290 nan 0.000 0.866 8 K N 1.778 122.186 120.400 0.014 0.000 2.670 8 K HA -0.218 4.102 4.320 -0.000 0.000 0.145 8 K C -0.644 176.011 176.600 0.092 0.000 1.352 8 K CA 1.610 57.898 56.287 0.002 0.000 0.854 8 K CB -1.171 31.315 32.500 -0.023 0.000 0.547 8 K HN 0.586 nan 8.250 nan 0.000 1.032 9 Y N -0.005 120.306 120.300 0.019 0.000 2.353 9 Y HA 0.674 5.224 4.550 -0.000 0.000 0.340 9 Y C 0.248 176.162 175.900 0.022 0.000 0.972 9 Y CA -1.230 56.882 58.100 0.019 0.000 1.157 9 Y CB 1.012 39.478 38.460 0.011 0.000 1.157 9 Y HN 0.356 nan 8.280 nan 0.000 0.495 10 R N 2.847 123.462 120.500 0.192 0.000 2.781 10 R HA 0.514 4.854 4.340 -0.000 0.000 0.269 10 R C -1.764 174.556 176.300 0.034 0.000 1.025 10 R CA -1.560 54.612 56.100 0.120 0.000 0.914 10 R CB 2.070 32.470 30.300 0.168 0.000 1.236 10 R HN 0.801 nan 8.270 nan 0.000 0.465 11 K N 1.644 122.045 120.400 0.002 0.000 3.302 11 K HA -0.128 4.192 4.320 -0.000 0.000 1.000 11 K C -1.958 174.608 176.600 -0.057 0.000 1.322 11 K CA 0.086 56.340 56.287 -0.056 0.000 1.133 11 K CB -0.195 32.265 32.500 -0.067 0.000 3.237 11 K HN 0.746 nan 8.250 nan 0.000 0.142 12 Q N 2.823 122.585 119.800 -0.063 0.000 2.462 12 Q HA 0.420 4.760 4.340 -0.000 0.000 0.285 12 Q C -0.838 175.128 176.000 -0.057 0.000 1.035 12 Q CA -1.240 54.536 55.803 -0.046 0.000 0.799 12 Q CB 1.408 30.143 28.738 -0.004 0.000 1.452 12 Q HN 0.458 nan 8.270 nan 0.000 0.404 13 Q N 0.687 120.468 119.800 -0.032 0.000 2.523 13 Q HA -0.029 4.311 4.340 -0.000 0.000 0.283 13 Q C 0.652 176.651 176.000 -0.002 0.000 1.140 13 Q CA 0.833 56.629 55.803 -0.012 0.000 0.981 13 Q CB 0.689 29.431 28.738 0.006 0.000 1.310 13 Q HN 0.638 nan 8.270 nan 0.000 0.483 14 R N 0.622 121.155 120.500 0.056 0.000 2.046 14 R HA 0.129 4.469 4.340 -0.000 0.000 0.223 14 R C 0.161 176.589 176.300 0.212 0.000 1.179 14 R CA 0.769 56.971 56.100 0.170 0.000 0.952 14 R CB -0.391 30.071 30.300 0.270 0.000 0.843 14 R HN 0.925 nan 8.270 nan 0.000 0.439 15 G N 1.431 110.331 108.800 0.165 0.000 2.978 15 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.686 15 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.686 15 G C -0.712 174.300 174.900 0.187 0.000 1.288 15 G CA -0.002 45.182 45.100 0.140 0.000 1.026 15 G HN 0.385 nan 8.290 nan 0.000 0.587 16 R N 0.572 121.146 120.500 0.123 0.000 2.649 16 R HA 0.542 4.882 4.340 -0.000 0.000 0.270 16 R C 0.798 177.169 176.300 0.119 0.000 1.105 16 R CA -0.601 55.563 56.100 0.108 0.000 1.193 16 R CB 0.160 30.493 30.300 0.055 0.000 1.120 16 R HN 0.513 nan 8.270 nan 0.000 0.561 17 L N 3.963 125.240 121.223 0.090 0.000 2.589 17 L HA 0.325 4.665 4.340 -0.000 0.000 0.244 17 L C -0.191 176.704 176.870 0.043 0.000 1.159 17 L CA -0.569 54.320 54.840 0.082 0.000 1.074 17 L CB 0.300 42.402 42.059 0.072 0.000 1.391 17 L HN 0.558 nan 8.230 nan 0.000 0.423 18 K N 0.274 120.698 120.400 0.039 0.000 2.362 18 K HA 0.515 4.835 4.320 -0.000 0.000 0.245 18 K C 0.755 177.367 176.600 0.020 0.000 1.040 18 K CA -0.767 55.535 56.287 0.024 0.000 0.961 18 K CB 0.299 32.812 32.500 0.022 0.000 1.252 18 K HN 0.311 nan 8.250 nan 0.000 0.503 19 G N 0.108 108.916 108.800 0.013 0.000 2.934 19 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.327 19 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.327 19 G C 0.549 175.455 174.900 0.010 0.000 0.225 19 G CA 0.493 45.599 45.100 0.010 0.000 1.220 19 G HN 0.685 nan 8.290 nan 0.000 0.267 20 A N 3.361 126.186 122.820 0.008 0.000 2.190 20 A HA 0.273 4.593 4.320 -0.000 0.000 0.226 20 A C 2.048 179.632 177.584 -0.001 0.000 1.402 20 A CA 1.012 53.053 52.037 0.005 0.000 1.288 20 A CB -0.462 18.540 19.000 0.003 0.000 0.833 20 A HN 0.835 nan 8.150 nan 0.000 0.564 21 T N 0.014 114.569 114.554 0.001 0.000 3.070 21 T HA -0.101 4.249 4.350 -0.000 0.000 0.270 21 T C 1.250 175.943 174.700 -0.012 0.000 1.175 21 T CA 1.432 63.531 62.100 -0.002 0.000 1.073 21 T CB -0.110 68.760 68.868 0.002 0.000 0.840 21 T HN 0.457 nan 8.240 nan 0.000 0.576 22 K N 0.113 120.504 120.400 -0.015 0.000 2.562 22 K HA 0.213 4.533 4.320 -0.000 0.000 0.201 22 K C 0.874 177.451 176.600 -0.038 0.000 1.131 22 K CA -0.072 56.197 56.287 -0.030 0.000 1.059 22 K CB 1.319 33.805 32.500 -0.025 0.000 0.913 22 K HN 0.230 nan 8.250 nan 0.000 0.563 23 G N 0.408 109.192 108.800 -0.028 0.000 3.860 23 G HA2 0.377 4.337 3.960 -0.000 0.000 0.269 23 G HA3 0.377 4.337 3.960 -0.000 0.000 0.269 23 G C 0.484 175.363 174.900 -0.035 0.000 1.112 23 G CA -0.126 44.955 45.100 -0.031 0.000 1.674 23 G HN 0.178 nan 8.290 nan 0.000 0.628 24 G N 0.296 109.063 108.800 -0.055 0.000 5.364 24 G HA2 0.185 4.145 3.960 -0.000 0.000 0.220 24 G HA3 0.185 4.145 3.960 -0.000 0.000 0.220 24 G C -0.225 174.622 174.900 -0.089 0.000 0.838 24 G CA -0.508 44.561 45.100 -0.051 0.000 0.727 24 G HN 0.296 nan 8.290 nan 0.000 0.303 25 D N 0.548 120.859 120.400 -0.148 0.000 2.192 25 D HA 0.374 5.014 4.640 -0.000 0.000 0.238 25 D C 0.286 176.476 176.300 -0.184 0.000 1.348 25 D CA 0.807 54.630 54.000 -0.295 0.000 0.938 25 D CB 0.299 40.906 40.800 -0.321 0.000 1.256 25 D HN 0.420 nan 8.370 nan 0.000 0.529 26 Y N -3.375 116.872 120.300 -0.089 0.000 2.609 26 Y HA 0.530 5.080 4.550 -0.000 0.000 0.342 26 Y C -0.669 175.237 175.900 0.010 0.000 1.058 26 Y CA -1.593 56.479 58.100 -0.047 0.000 1.055 26 Y CB 0.092 38.497 38.460 -0.092 0.000 1.292 26 Y HN 0.023 nan 8.280 nan 0.000 0.476 27 V N 1.233 121.310 119.914 0.273 0.000 2.694 27 V HA 0.376 4.496 4.120 -0.000 0.000 0.306 27 V C 0.614 176.908 176.094 0.334 0.000 1.054 27 V CA 0.909 63.327 62.300 0.197 0.000 1.161 27 V CB 0.174 32.068 31.823 0.119 0.000 0.916 27 V HN 1.154 nan 8.190 nan 0.000 0.490 28 A N 2.664 125.651 122.820 0.277 0.000 2.027 28 A HA 0.556 4.876 4.320 -0.000 0.000 0.196 28 A C 0.509 178.248 177.584 0.257 0.000 1.573 28 A CA 0.170 52.440 52.037 0.387 0.000 1.097 28 A CB 0.205 19.507 19.000 0.502 0.000 1.196 28 A HN 0.576 nan 8.150 nan 0.000 0.462 29 F N -0.598 119.204 119.950 -0.247 0.000 2.908 29 F HA 0.656 5.183 4.527 -0.000 0.000 0.355 29 F C 1.637 177.107 175.800 -0.551 0.000 1.367 29 F CA -0.992 56.677 58.000 -0.551 0.000 1.086 29 F CB -0.816 37.493 39.000 -1.152 0.000 1.702 29 F HN 0.316 nan 8.300 nan 0.000 0.463 30 G N 0.764 109.188 108.800 -0.628 0.000 2.501 30 G HA2 -0.238 3.722 3.960 -0.000 0.000 1.020 30 G HA3 -0.238 3.722 3.960 -0.000 0.000 1.020 30 G C 0.270 175.116 174.900 -0.090 0.000 1.345 30 G CA 0.708 45.687 45.100 -0.202 0.000 0.885 30 G HN 0.587 nan 8.290 nan 0.000 0.507 31 D N -1.422 118.948 120.400 -0.050 0.000 2.414 31 D HA 0.100 4.740 4.640 -0.000 0.000 0.237 31 D C 0.505 176.539 176.300 -0.443 0.000 0.975 31 D CA 1.103 54.940 54.000 -0.271 0.000 0.917 31 D CB 0.214 40.813 40.800 -0.334 0.000 1.061 31 D HN 0.392 nan 8.370 nan 0.000 0.480 32 Y N 0.116 120.475 120.300 0.098 0.000 2.487 32 Y HA 0.577 5.127 4.550 -0.000 0.000 0.337 32 Y C 0.883 176.853 175.900 0.117 0.000 1.076 32 Y CA -0.868 57.292 58.100 0.100 0.000 1.115 32 Y CB 2.245 40.766 38.460 0.102 0.000 1.235 32 Y HN -0.216 nan 8.280 nan 0.000 0.468 33 G N 1.244 110.199 108.800 0.257 0.000 2.533 33 G HA2 0.569 4.529 3.960 -0.000 0.000 0.304 33 G HA3 0.569 4.529 3.960 -0.000 0.000 0.304 33 G C -2.336 172.672 174.900 0.180 0.000 1.263 33 G CA -0.741 44.474 45.100 0.192 0.000 0.964 33 G HN 0.432 nan 8.290 nan 0.000 0.479 34 L N 2.020 123.355 121.223 0.187 0.000 2.294 34 L HA 0.672 5.012 4.340 -0.000 0.000 0.283 34 L C -0.239 176.697 176.870 0.110 0.000 1.015 34 L CA -1.002 53.942 54.840 0.172 0.000 0.831 34 L CB 1.312 43.545 42.059 0.290 0.000 1.217 34 L HN 0.393 nan 8.230 nan 0.000 0.420 35 V N 5.523 125.479 119.914 0.069 0.000 2.513 35 V HA 0.882 5.002 4.120 -0.000 0.000 0.299 35 V C 0.246 176.353 176.094 0.021 0.000 1.035 35 V CA -0.280 62.037 62.300 0.029 0.000 0.889 35 V CB 1.674 33.512 31.823 0.025 0.000 0.988 35 V HN 1.003 nan 8.190 nan 0.000 0.440 36 A N 5.550 128.371 122.820 0.001 0.000 2.425 36 A HA 0.545 4.865 4.320 -0.000 0.000 0.249 36 A C 0.518 178.103 177.584 0.002 0.000 1.084 36 A CA -0.142 51.896 52.037 0.003 0.000 0.781 36 A CB 0.421 19.417 19.000 -0.008 0.000 1.019 36 A HN 1.058 nan 8.150 nan 0.000 0.490 37 L N 0.396 121.620 121.223 0.002 0.000 2.638 37 L HA 0.230 4.570 4.340 -0.000 0.000 0.232 37 L C 0.276 177.144 176.870 -0.003 0.000 1.099 37 L CA 0.508 55.348 54.840 -0.001 0.000 0.883 37 L CB 0.136 42.194 42.059 -0.002 0.000 1.136 37 L HN 0.814 nan 8.230 nan 0.000 0.492 38 E N -0.367 119.831 120.200 -0.004 0.000 2.408 38 E HA 0.354 4.704 4.350 -0.000 0.000 0.275 38 E C -2.617 173.981 176.600 -0.003 0.000 0.935 38 E CA -2.034 54.362 56.400 -0.007 0.000 0.775 38 E CB 1.881 31.573 29.700 -0.013 0.000 1.277 38 E HN -0.228 nan 8.360 nan 0.000 0.455 39 P HA 0.428 nan 4.420 nan 0.000 0.277 39 P C -1.235 176.064 177.300 -0.003 0.000 1.240 39 P CA -0.198 62.906 63.100 0.007 0.000 0.798 39 P CB 1.164 32.866 31.700 0.003 0.000 0.979 40 A N 1.282 124.125 122.820 0.039 0.000 2.549 40 A HA 0.474 4.794 4.320 -0.000 0.000 0.291 40 A C -2.013 175.707 177.584 0.227 0.000 1.034 40 A CA -0.726 51.331 52.037 0.033 0.000 0.655 40 A CB 0.433 19.446 19.000 0.022 0.000 1.299 40 A HN 0.325 nan 8.150 nan 0.000 0.427 41 W N 1.173 122.467 121.300 -0.010 0.000 2.308 41 W HA 0.597 5.257 4.660 -0.000 0.000 0.311 41 W C -0.582 175.912 176.519 -0.040 0.000 1.088 41 W CA -1.043 56.293 57.345 -0.015 0.000 1.309 41 W CB 0.549 30.006 29.460 -0.005 0.000 1.229 41 W HN 0.397 nan 8.180 nan 0.000 0.427 42 I N 3.228 123.897 120.570 0.165 0.000 2.396 42 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 42 I C 1.023 177.165 176.117 0.041 0.000 0.999 42 I CA -0.113 61.234 61.300 0.079 0.000 1.310 42 I CB 1.158 39.190 38.000 0.053 0.000 1.404 42 I HN 0.263 nan 8.210 nan 0.000 0.496 43 T N 2.774 117.337 114.554 0.015 0.000 2.875 43 T HA 0.569 4.919 4.350 -0.000 0.000 0.284 43 T C 1.256 175.945 174.700 -0.019 0.000 0.995 43 T CA -0.299 61.791 62.100 -0.016 0.000 1.060 43 T CB 1.619 70.457 68.868 -0.051 0.000 0.967 43 T HN 0.662 nan 8.240 nan 0.000 0.476 44 A N 2.750 125.548 122.820 -0.035 0.000 1.923 44 A HA -0.290 4.030 4.320 -0.000 0.000 0.222 44 A C 2.448 180.017 177.584 -0.025 0.000 1.258 44 A CA 2.385 54.389 52.037 -0.055 0.000 0.670 44 A CB -1.067 17.905 19.000 -0.047 0.000 0.834 44 A HN 0.955 nan 8.150 nan 0.000 0.470 45 Q N -0.453 119.339 119.800 -0.015 0.000 2.112 45 Q HA -0.287 4.053 4.340 -0.000 0.000 0.206 45 Q C 2.002 178.000 176.000 -0.004 0.000 0.987 45 Q CA 2.071 57.868 55.803 -0.010 0.000 0.858 45 Q CB -0.694 28.036 28.738 -0.013 0.000 0.905 45 Q HN 0.894 nan 8.270 nan 0.000 0.420 46 Q N 0.453 120.255 119.800 0.004 0.000 2.049 46 Q HA 0.014 4.354 4.340 -0.000 0.000 0.198 46 Q C 2.429 178.457 176.000 0.046 0.000 0.971 46 Q CA 0.922 56.737 55.803 0.020 0.000 0.833 46 Q CB -0.139 28.618 28.738 0.031 0.000 0.896 46 Q HN 0.321 nan 8.270 nan 0.000 0.434 47 I N 1.011 121.624 120.570 0.072 0.000 2.113 47 I HA -0.346 3.824 4.170 -0.000 0.000 0.242 47 I C 2.489 178.653 176.117 0.079 0.000 1.064 47 I CA 1.533 62.918 61.300 0.143 0.000 1.320 47 I CB -0.267 37.788 38.000 0.092 0.000 1.028 47 I HN 0.242 nan 8.210 nan 0.000 0.406 48 E N 1.273 121.487 120.200 0.023 0.000 2.097 48 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 48 E C 2.075 178.658 176.600 -0.028 0.000 1.000 48 E CA 1.868 58.266 56.400 -0.003 0.000 0.804 48 E CB -0.257 29.436 29.700 -0.011 0.000 0.740 48 E HN 0.446 nan 8.360 nan 0.000 0.454 49 A N 0.847 123.652 122.820 -0.026 0.000 1.892 49 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 49 A C 2.486 180.016 177.584 -0.089 0.000 1.188 49 A CA 2.595 54.605 52.037 -0.045 0.000 0.631 49 A CB -1.262 17.721 19.000 -0.028 0.000 0.822 49 A HN 0.437 nan 8.150 nan 0.000 0.447 50 A N -0.571 122.178 122.820 -0.119 0.000 1.845 50 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 50 A C 2.228 179.611 177.584 -0.335 0.000 1.195 50 A CA 1.798 53.669 52.037 -0.278 0.000 0.616 50 A CB -0.645 18.086 19.000 -0.449 0.000 0.832 50 A HN 0.560 nan 8.150 nan 0.000 0.443 51 R N -0.398 119.946 120.500 -0.260 0.000 2.196 51 R HA -0.202 4.138 4.340 -0.000 0.000 0.227 51 R C 2.196 178.403 176.300 -0.154 0.000 1.108 51 R CA 2.796 58.791 56.100 -0.174 0.000 0.884 51 R CB -0.947 29.326 30.300 -0.046 0.000 0.839 51 R HN 0.536 nan 8.270 nan 0.000 0.431 52 V N 0.622 120.473 119.914 -0.105 0.000 2.453 52 V HA -0.223 3.897 4.120 -0.000 0.000 0.252 52 V C 2.208 178.227 176.094 -0.124 0.000 1.068 52 V CA 2.281 64.524 62.300 -0.094 0.000 1.070 52 V CB -0.821 30.966 31.823 -0.060 0.000 0.664 52 V HN 0.572 nan 8.190 nan 0.000 0.461 53 A N -0.192 122.544 122.820 -0.140 0.000 1.892 53 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 53 A C 2.282 179.748 177.584 -0.196 0.000 1.188 53 A CA 2.793 54.744 52.037 -0.143 0.000 0.631 53 A CB -0.670 18.242 19.000 -0.147 0.000 0.822 53 A HN 0.638 nan 8.150 nan 0.000 0.447 54 M N -0.871 118.565 119.600 -0.273 0.000 2.066 54 M HA -0.138 4.342 4.480 -0.000 0.000 0.259 54 M C 2.251 178.176 176.300 -0.625 0.000 1.074 54 M CA 2.130 57.173 55.300 -0.427 0.000 1.114 54 M CB -0.359 32.026 32.600 -0.358 0.000 1.306 54 M HN 0.412 nan 8.290 nan 0.000 0.411 55 V N -0.352 119.336 119.914 -0.377 0.000 2.282 55 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 55 V C 2.196 178.160 176.094 -0.217 0.000 1.057 55 V CA 2.472 64.619 62.300 -0.255 0.000 1.032 55 V CB -0.605 31.181 31.823 -0.063 0.000 0.645 55 V HN 0.543 nan 8.190 nan 0.000 0.447 56 R N -0.534 119.868 120.500 -0.163 0.000 2.103 56 R HA -0.213 4.127 4.340 -0.000 0.000 0.242 56 R C 2.549 178.790 176.300 -0.099 0.000 1.142 56 R CA 2.283 58.326 56.100 -0.095 0.000 0.960 56 R CB -0.889 29.370 30.300 -0.068 0.000 0.858 56 R HN 0.881 nan 8.270 nan 0.000 0.439 57 H N -0.516 118.399 119.070 -0.259 0.000 2.357 57 H HA -0.127 4.429 4.556 -0.000 0.000 0.301 57 H C -0.221 175.062 175.328 -0.075 0.000 1.082 57 H CA 1.444 57.378 56.048 -0.191 0.000 1.342 57 H CB 0.039 29.654 29.762 -0.245 0.000 1.389 57 H HN 0.209 nan 8.280 nan 0.000 0.511 58 F N 2.230 122.094 119.950 -0.142 0.000 2.366 58 F HA 0.374 4.901 4.527 -0.000 0.000 0.328 58 F C 0.005 175.754 175.800 -0.086 0.000 1.180 58 F CA -1.619 56.267 58.000 -0.190 0.000 1.232 58 F CB -0.624 38.322 39.000 -0.091 0.000 1.513 58 F HN -0.081 nan 8.300 nan 0.000 0.540 59 R N 0.975 121.527 120.500 0.087 0.000 2.638 59 R HA 0.088 4.428 4.340 -0.000 0.000 0.268 59 R C 0.540 176.897 176.300 0.095 0.000 1.006 59 R CA -0.388 55.752 56.100 0.067 0.000 1.088 59 R CB 0.244 30.551 30.300 0.012 0.000 0.950 59 R HN 0.798 nan 8.270 nan 0.000 0.419 60 R N 1.084 121.633 120.500 0.083 0.000 3.059 60 R HA -0.204 4.136 4.340 -0.000 0.000 0.251 60 R C -0.887 175.448 176.300 0.059 0.000 0.886 60 R CA 0.839 56.974 56.100 0.059 0.000 0.634 60 R CB -1.417 28.900 30.300 0.029 0.000 1.282 60 R HN 1.011 nan 8.270 nan 0.000 0.487 61 G N 0.260 109.114 108.800 0.090 0.000 3.195 61 G HA2 0.638 4.598 3.960 -0.000 0.000 0.217 61 G HA3 0.638 4.598 3.960 -0.000 0.000 0.217 61 G C 0.487 175.311 174.900 -0.126 0.000 1.166 61 G CA -0.154 44.928 45.100 -0.029 0.000 0.812 61 G HN 0.424 nan 8.290 nan 0.000 0.617 62 G N -0.679 107.890 108.800 -0.385 0.000 2.913 62 G HA2 0.425 4.385 3.960 -0.000 0.000 0.145 62 G HA3 0.425 4.385 3.960 -0.000 0.000 0.145 62 G C -0.023 174.850 174.900 -0.045 0.000 1.801 62 G CA 0.678 45.645 45.100 -0.222 0.000 1.033 62 G HN 0.708 nan 8.290 nan 0.000 0.495 63 K N -0.990 119.417 120.400 0.012 0.000 2.468 63 K HA 0.575 4.895 4.320 -0.000 0.000 0.252 63 K C -1.452 175.173 176.600 0.041 0.000 0.932 63 K CA -0.581 55.697 56.287 -0.015 0.000 0.794 63 K CB 1.678 34.122 32.500 -0.093 0.000 1.241 63 K HN 0.261 nan 8.250 nan 0.000 0.428 64 I N 4.817 125.353 120.570 -0.056 0.000 2.382 64 I HA 0.341 4.511 4.170 -0.000 0.000 0.286 64 I C -1.022 175.026 176.117 -0.116 0.000 1.002 64 I CA -0.764 60.568 61.300 0.053 0.000 1.135 64 I CB 1.012 39.082 38.000 0.117 0.000 1.288 64 I HN 0.495 nan 8.210 nan 0.000 0.448 65 F N 7.166 127.199 119.950 0.139 0.000 2.371 65 F HA 0.424 4.951 4.527 -0.000 0.000 0.363 65 F C 0.581 176.423 175.800 0.070 0.000 1.122 65 F CA -0.841 57.185 58.000 0.043 0.000 1.129 65 F CB 0.887 39.858 39.000 -0.049 0.000 1.173 65 F HN 0.326 nan 8.300 nan 0.000 0.489 66 I N 1.799 122.476 120.570 0.178 0.000 2.307 66 I HA 0.504 4.674 4.170 -0.000 0.000 0.289 66 I C 0.283 176.380 176.117 -0.034 0.000 1.021 66 I CA -0.503 60.888 61.300 0.151 0.000 1.224 66 I CB 1.415 39.581 38.000 0.278 0.000 1.376 66 I HN 0.678 nan 8.210 nan 0.000 0.470 67 R N 4.708 125.103 120.500 -0.175 0.000 2.362 67 R HA 0.309 4.649 4.340 -0.000 0.000 0.227 67 R C -0.322 175.881 176.300 -0.162 0.000 0.905 67 R CA -0.049 55.937 56.100 -0.191 0.000 1.067 67 R CB 0.139 30.300 30.300 -0.231 0.000 1.078 67 R HN 0.722 nan 8.270 nan 0.000 0.516 68 I N -3.220 117.245 120.570 -0.175 0.000 2.797 68 I HA 0.516 4.686 4.170 -0.000 0.000 0.307 68 I C -0.735 175.410 176.117 0.046 0.000 1.033 68 I CA -1.320 59.927 61.300 -0.089 0.000 1.071 68 I CB 1.130 39.037 38.000 -0.156 0.000 1.255 68 I HN -0.259 nan 8.210 nan 0.000 0.445 69 F N 4.194 124.094 119.950 -0.083 0.000 2.588 69 F HA 0.634 5.161 4.527 -0.000 0.000 0.318 69 F C -2.575 173.202 175.800 -0.038 0.000 1.155 69 F CA -1.941 56.026 58.000 -0.055 0.000 0.967 69 F CB 2.564 41.530 39.000 -0.057 0.000 1.236 69 F HN 0.392 nan 8.300 nan 0.000 0.455 70 P HA 0.144 nan 4.420 nan 0.000 0.263 70 P C -0.614 176.596 177.300 -0.150 0.000 1.601 70 P CA 0.133 63.064 63.100 -0.281 0.000 1.161 70 P CB 0.390 31.906 31.700 -0.307 0.000 1.730 71 D N 1.519 121.984 120.400 0.109 0.000 2.407 71 D HA 0.020 4.660 4.640 -0.000 0.000 0.208 71 D C 0.307 176.712 176.300 0.174 0.000 1.083 71 D CA 0.016 54.139 54.000 0.205 0.000 0.844 71 D CB 0.256 41.212 40.800 0.259 0.000 0.967 71 D HN 0.231 nan 8.370 nan 0.000 0.506 72 K N 1.698 122.146 120.400 0.081 0.000 2.276 72 K HA 0.310 4.630 4.320 -0.000 0.000 0.285 72 K C -2.663 173.938 176.600 0.001 0.000 1.062 72 K CA -1.831 54.443 56.287 -0.022 0.000 0.918 72 K CB 1.221 33.578 32.500 -0.237 0.000 1.055 72 K HN -0.128 nan 8.250 nan 0.000 0.477 73 P HA 0.028 nan 4.420 nan 0.000 0.279 73 P C -1.605 175.547 177.300 -0.247 0.000 1.239 73 P CA -0.161 62.734 63.100 -0.341 0.000 0.789 73 P CB 0.349 31.892 31.700 -0.263 0.000 0.933 74 Y N 2.524 122.598 120.300 -0.377 0.000 2.334 74 Y HA 0.383 4.933 4.550 -0.000 0.000 0.336 74 Y C 0.251 176.058 175.900 -0.156 0.000 0.960 74 Y CA -0.203 57.774 58.100 -0.205 0.000 1.164 74 Y CB 0.693 39.086 38.460 -0.112 0.000 1.155 74 Y HN 0.355 nan 8.280 nan 0.000 0.478 75 T N 2.869 117.143 114.554 -0.466 0.000 2.902 75 T HA 0.515 4.865 4.350 -0.000 0.000 0.280 75 T C -0.798 173.679 174.700 -0.372 0.000 0.992 75 T CA -0.916 60.986 62.100 -0.329 0.000 1.015 75 T CB 1.741 70.469 68.868 -0.233 0.000 1.044 75 T HN 0.665 nan 8.240 nan 0.000 0.520 76 K N 1.005 121.303 120.400 -0.171 0.000 2.587 76 K HA 0.202 4.522 4.320 -0.000 0.000 0.256 76 K C -0.913 175.655 176.600 -0.052 0.000 0.974 76 K CA -0.633 55.594 56.287 -0.100 0.000 0.855 76 K CB 1.647 34.141 32.500 -0.010 0.000 1.292 76 K HN 0.643 nan 8.250 nan 0.000 0.444 77 K N 3.447 123.819 120.400 -0.046 0.000 2.414 77 K HA 0.049 4.369 4.320 -0.000 0.000 0.272 77 K C -1.798 174.793 176.600 -0.014 0.000 0.993 77 K CA -1.265 55.004 56.287 -0.030 0.000 0.964 77 K CB 0.546 33.030 32.500 -0.026 0.000 0.925 77 K HN 0.325 nan 8.250 nan 0.000 0.487 78 P HA -0.079 nan 4.420 nan 0.000 0.223 78 P C -0.098 177.202 177.300 0.000 0.000 1.144 78 P CA 1.112 64.210 63.100 -0.004 0.000 0.783 78 P CB 0.239 31.936 31.700 -0.006 0.000 0.771 79 L N -4.847 116.376 121.223 -0.001 0.000 1.921 79 L HA -0.066 4.274 4.340 -0.000 0.000 0.483 79 L C 0.321 177.190 176.870 -0.001 0.000 0.800 79 L CA -0.247 54.594 54.840 0.001 0.000 1.944 79 L CB -1.154 40.907 42.059 0.003 0.000 1.338 79 L HN -0.040 nan 8.230 nan 0.000 0.424 80 E N -0.422 119.775 120.200 -0.004 0.000 3.846 80 E HA 0.629 4.979 4.350 -0.000 0.000 0.262 80 E C 0.880 177.476 176.600 -0.006 0.000 0.786 80 E CA 0.469 56.866 56.400 -0.005 0.000 1.620 80 E CB 0.268 29.965 29.700 -0.006 0.000 1.928 80 E HN -0.038 nan 8.360 nan 0.000 0.410 81 V N -1.010 118.900 119.914 -0.008 0.000 4.255 81 V HA 0.538 4.658 4.120 -0.000 0.000 0.186 81 V C -0.363 175.725 176.094 -0.010 0.000 1.068 81 V CA -0.312 61.983 62.300 -0.008 0.000 1.418 81 V CB -0.135 31.684 31.823 -0.007 0.000 1.876 81 V HN 0.413 nan 8.190 nan 0.000 0.469 82 R N 0.563 121.056 120.500 -0.012 0.000 3.008 82 R HA 0.563 4.903 4.340 -0.000 0.000 0.284 82 R C -1.378 174.914 176.300 -0.014 0.000 1.187 82 R CA -0.154 55.937 56.100 -0.014 0.000 1.139 82 R CB 0.544 30.836 30.300 -0.013 0.000 1.273 82 R HN 0.672 nan 8.270 nan 0.000 0.410 83 M N 1.281 120.871 119.600 -0.017 0.000 5.453 83 M HA 0.281 4.761 4.480 -0.000 0.000 0.640 83 M C -0.976 175.313 176.300 -0.019 0.000 2.348 83 M CA 0.868 56.158 55.300 -0.016 0.000 0.320 83 M CB 0.848 33.440 32.600 -0.014 0.000 2.625 83 M HN 1.096 nan 8.290 nan 0.000 0.689 84 G N 1.622 110.409 108.800 -0.022 0.000 2.497 84 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.686 84 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.686 84 G C -1.590 173.291 174.900 -0.033 0.000 1.288 84 G CA -0.588 44.496 45.100 -0.027 0.000 0.899 84 G HN 0.645 nan 8.290 nan 0.000 0.608 85 K N 0.136 120.512 120.400 -0.040 0.000 2.118 85 K HA 0.626 4.946 4.320 -0.000 0.000 0.264 85 K C 1.137 177.704 176.600 -0.055 0.000 1.000 85 K CA 0.186 56.443 56.287 -0.050 0.000 0.929 85 K CB 0.727 33.193 32.500 -0.057 0.000 1.021 85 K HN 1.615 nan 8.250 nan 0.000 0.463 86 G N 2.831 111.591 108.800 -0.067 0.000 2.163 86 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.239 86 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.239 86 G C 0.528 175.388 174.900 -0.067 0.000 1.148 86 G CA 0.152 45.209 45.100 -0.072 0.000 0.880 86 G HN 0.889 nan 8.290 nan 0.000 0.466 87 K N 2.089 122.460 120.400 -0.049 0.000 2.144 87 K HA -0.049 4.271 4.320 -0.000 0.000 0.209 87 K C 1.530 178.099 176.600 -0.051 0.000 1.047 87 K CA 1.868 58.132 56.287 -0.040 0.000 0.927 87 K CB -0.709 31.775 32.500 -0.026 0.000 0.716 87 K HN 2.026 nan 8.250 nan 0.000 0.454 88 G N -1.048 107.711 108.800 -0.068 0.000 2.819 88 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.682 88 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.682 88 G C -0.096 174.752 174.900 -0.087 0.000 1.481 88 G CA 0.045 45.084 45.100 -0.101 0.000 0.904 88 G HN 0.654 nan 8.290 nan 0.000 0.563 89 N N -1.982 116.647 118.700 -0.119 0.000 3.667 89 N HA -0.351 4.389 4.740 -0.000 0.000 0.216 89 N C 1.607 177.101 175.510 -0.026 0.000 0.363 89 N CA 2.983 55.952 53.050 -0.135 0.000 2.308 89 N CB -1.288 37.114 38.487 -0.142 0.000 1.474 89 N HN 2.077 nan 8.380 nan 0.000 0.359 90 V N -0.072 119.838 119.914 -0.007 0.000 0.579 90 V HA -0.449 3.671 4.120 -0.000 0.000 0.092 90 V C 1.812 177.928 176.094 0.037 0.000 1.890 90 V CA 3.434 65.747 62.300 0.021 0.000 3.424 90 V CB -1.434 30.405 31.823 0.028 0.000 0.714 90 V HN 0.873 nan 8.190 nan 0.000 0.740 91 E N 0.649 120.881 120.200 0.055 0.000 2.431 91 E HA 0.459 4.809 4.350 -0.000 0.000 0.200 91 E C 1.185 177.811 176.600 0.042 0.000 0.995 91 E CA 1.421 57.851 56.400 0.050 0.000 0.915 91 E CB 1.221 30.949 29.700 0.047 0.000 0.930 91 E HN 1.552 nan 8.360 nan 0.000 0.496 92 G N 0.065 108.861 108.800 -0.007 0.000 2.964 92 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.229 92 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.229 92 G C -1.068 173.606 174.900 -0.377 0.000 1.395 92 G CA -0.276 44.739 45.100 -0.141 0.000 1.060 92 G HN 0.138 nan 8.290 nan 0.000 0.568 93 Y N 0.479 120.777 120.300 -0.003 0.000 2.462 93 Y HA 0.646 5.196 4.550 -0.000 0.000 0.346 93 Y C 0.717 176.565 175.900 -0.086 0.000 0.976 93 Y CA -0.324 57.750 58.100 -0.042 0.000 1.044 93 Y CB 2.212 40.626 38.460 -0.077 0.000 1.230 93 Y HN 0.887 nan 8.280 nan 0.000 0.455 94 V N -0.521 119.403 119.914 0.017 0.000 3.096 94 V HA 1.032 5.152 4.120 -0.000 0.000 0.319 94 V C -0.579 175.476 176.094 -0.066 0.000 1.103 94 V CA -1.289 60.984 62.300 -0.044 0.000 1.016 94 V CB 1.663 33.436 31.823 -0.085 0.000 1.090 94 V HN 0.916 nan 8.190 nan 0.000 0.449 95 A N 1.596 124.390 122.820 -0.043 0.000 2.332 95 A HA 0.748 5.068 4.320 -0.000 0.000 0.300 95 A C -0.467 177.127 177.584 0.016 0.000 1.153 95 A CA -0.621 51.399 52.037 -0.029 0.000 0.764 95 A CB 1.059 20.040 19.000 -0.033 0.000 1.174 95 A HN 1.190 nan 8.150 nan 0.000 0.467 96 V N 2.300 122.216 119.914 0.004 0.000 2.673 96 V HA 0.220 4.340 4.120 -0.000 0.000 0.303 96 V C 0.097 176.243 176.094 0.088 0.000 1.046 96 V CA 0.327 62.693 62.300 0.110 0.000 1.126 96 V CB 1.068 32.942 31.823 0.085 0.000 0.934 96 V HN 0.598 nan 8.190 nan 0.000 0.487 97 V N 5.812 125.794 119.914 0.115 0.000 2.532 97 V HA 0.346 4.466 4.120 -0.000 0.000 0.294 97 V C -0.057 176.066 176.094 0.047 0.000 1.036 97 V CA -0.983 61.347 62.300 0.049 0.000 0.876 97 V CB 1.665 33.503 31.823 0.026 0.000 1.012 97 V HN 0.873 nan 8.190 nan 0.000 0.432 98 K N 5.409 125.825 120.400 0.027 0.000 2.087 98 K HA 0.511 4.831 4.320 -0.000 0.000 0.255 98 K C -2.586 174.016 176.600 0.003 0.000 0.988 98 K CA -1.852 54.447 56.287 0.020 0.000 0.915 98 K CB 1.200 33.712 32.500 0.019 0.000 1.043 98 K HN 0.326 nan 8.250 nan 0.000 0.457 99 P HA -0.055 nan 4.420 nan 0.000 0.263 99 P C 0.427 177.722 177.300 -0.008 0.000 1.195 99 P CA 0.729 63.827 63.100 -0.003 0.000 0.762 99 P CB 0.466 32.165 31.700 -0.001 0.000 0.799 100 G N 2.333 111.127 108.800 -0.011 0.000 2.184 100 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.206 100 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.206 100 G C 0.249 175.130 174.900 -0.031 0.000 0.995 100 G CA -0.209 44.883 45.100 -0.014 0.000 0.651 100 G HN 0.751 nan 8.290 nan 0.000 0.511 101 R N 0.565 121.038 120.500 -0.045 0.000 2.539 101 R HA 0.537 4.877 4.340 -0.000 0.000 0.275 101 R C 0.148 176.400 176.300 -0.081 0.000 1.077 101 R CA -0.212 55.842 56.100 -0.076 0.000 1.097 101 R CB 0.816 31.067 30.300 -0.081 0.000 1.018 101 R HN 0.138 nan 8.270 nan 0.000 0.483 102 V N 7.126 126.977 119.914 -0.106 0.000 2.353 102 V HA 0.073 4.193 4.120 -0.000 0.000 0.264 102 V C 1.161 177.153 176.094 -0.169 0.000 1.049 102 V CA -0.195 62.049 62.300 -0.093 0.000 0.896 102 V CB 0.685 32.464 31.823 -0.074 0.000 1.025 102 V HN 0.920 nan 8.190 nan 0.000 0.475 103 M N 3.387 122.850 119.600 -0.229 0.000 2.334 103 M HA 0.293 4.773 4.480 -0.000 0.000 0.266 103 M C -0.208 175.581 176.300 -0.852 0.000 1.082 103 M CA 1.662 56.616 55.300 -0.577 0.000 1.141 103 M CB 0.091 32.282 32.600 -0.681 0.000 1.380 103 M HN 0.437 nan 8.290 nan 0.000 0.440 104 F N 0.123 120.089 119.950 0.028 0.000 2.591 104 F HA 0.467 4.994 4.527 -0.000 0.000 0.309 104 F C -0.518 175.341 175.800 0.098 0.000 1.098 104 F CA -1.075 56.963 58.000 0.064 0.000 0.937 104 F CB 1.790 40.830 39.000 0.067 0.000 1.250 104 F HN -0.125 nan 8.300 nan 0.000 0.447 105 E N 1.835 122.244 120.200 0.348 0.000 2.266 105 E HA 0.661 5.011 4.350 -0.000 0.000 0.268 105 E C -1.351 175.528 176.600 0.464 0.000 0.879 105 E CA -1.125 55.464 56.400 0.314 0.000 0.762 105 E CB 3.188 32.972 29.700 0.141 0.000 1.199 105 E HN 0.423 nan 8.360 nan 0.000 0.422 106 V N -0.965 119.196 119.914 0.411 0.000 2.769 106 V HA 0.993 5.113 4.120 -0.000 0.000 0.312 106 V C -0.308 176.019 176.094 0.389 0.000 1.058 106 V CA -0.728 61.838 62.300 0.443 0.000 0.952 106 V CB 1.439 33.517 31.823 0.425 0.000 1.019 106 V HN 0.776 nan 8.190 nan 0.000 0.445 107 A N 1.141 124.180 122.820 0.364 0.000 2.587 107 A HA 0.873 5.193 4.320 -0.000 0.000 0.293 107 A C 0.539 178.196 177.584 0.123 0.000 1.087 107 A CA -0.242 51.952 52.037 0.261 0.000 0.692 107 A CB 1.185 20.418 19.000 0.389 0.000 1.291 107 A HN 2.680 nan 8.150 nan 0.000 0.407 108 G N -0.910 107.933 108.800 0.072 0.000 2.182 108 G HA2 0.154 4.114 3.960 -0.000 0.000 0.248 108 G HA3 0.154 4.114 3.960 -0.000 0.000 0.248 108 G C -0.029 174.826 174.900 -0.075 0.000 1.042 108 G CA 0.505 45.607 45.100 0.003 0.000 0.775 108 G HN 1.959 nan 8.290 nan 0.000 0.501 109 V N -1.537 118.355 119.914 -0.037 0.000 3.188 109 V HA 0.837 4.957 4.120 -0.000 0.000 0.305 109 V C 0.940 177.063 176.094 0.049 0.000 1.232 109 V CA -0.486 61.768 62.300 -0.076 0.000 1.043 109 V CB 1.247 32.925 31.823 -0.241 0.000 1.068 109 V HN 0.997 nan 8.190 nan 0.000 0.439 110 T N -1.768 112.806 114.554 0.033 0.000 2.616 110 T HA 0.067 4.417 4.350 -0.000 0.000 0.327 110 T C 0.960 175.717 174.700 0.096 0.000 1.049 110 T CA 1.014 63.155 62.100 0.068 0.000 1.022 110 T CB 0.807 69.699 68.868 0.041 0.000 1.009 110 T HN 1.001 nan 8.240 nan 0.000 0.535 111 E N 0.284 120.524 120.200 0.068 0.000 2.076 111 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 111 E C 2.144 178.664 176.600 -0.135 0.000 0.979 111 E CA 0.983 57.333 56.400 -0.083 0.000 0.807 111 E CB -0.126 29.567 29.700 -0.011 0.000 0.761 111 E HN 0.880 nan 8.360 nan 0.000 0.454 112 E N 0.805 120.986 120.200 -0.031 0.000 2.033 112 E HA -0.318 4.032 4.350 -0.000 0.000 0.199 112 E C 2.170 178.798 176.600 0.047 0.000 1.011 112 E CA 1.418 57.817 56.400 -0.001 0.000 0.815 112 E CB -0.520 29.198 29.700 0.030 0.000 0.755 112 E HN 0.350 nan 8.360 nan 0.000 0.451 113 Q N 0.826 120.690 119.800 0.106 0.000 2.061 113 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 113 Q C 2.492 178.649 176.000 0.261 0.000 0.984 113 Q CA 1.580 57.539 55.803 0.261 0.000 0.846 113 Q CB -0.374 28.494 28.738 0.216 0.000 0.902 113 Q HN 0.449 nan 8.270 nan 0.000 0.421 114 A N 1.187 124.080 122.820 0.123 0.000 1.859 114 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 114 A C 2.115 179.685 177.584 -0.024 0.000 1.198 114 A CA 1.934 54.023 52.037 0.087 0.000 0.629 114 A CB -0.640 18.317 19.000 -0.071 0.000 0.830 114 A HN 0.242 nan 8.150 nan 0.000 0.446 115 M N -0.809 118.695 119.600 -0.160 0.000 2.308 115 M HA -0.254 4.226 4.480 -0.000 0.000 0.257 115 M C 1.955 178.205 176.300 -0.084 0.000 1.070 115 M CA 2.483 57.707 55.300 -0.126 0.000 1.080 115 M CB -0.935 31.594 32.600 -0.118 0.000 1.274 115 M HN 0.559 nan 8.290 nan 0.000 0.434 116 E N -0.674 119.474 120.200 -0.087 0.000 2.023 116 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 116 E C 1.914 178.302 176.600 -0.353 0.000 1.003 116 E CA 1.977 58.243 56.400 -0.224 0.000 0.809 116 E CB -0.572 28.951 29.700 -0.294 0.000 0.755 116 E HN 0.476 nan 8.360 nan 0.000 0.449 117 A N 0.591 123.239 122.820 -0.287 0.000 1.903 117 A HA -0.228 4.091 4.320 -0.000 0.000 0.219 117 A C 2.369 179.861 177.584 -0.154 0.000 1.191 117 A CA 1.893 53.800 52.037 -0.217 0.000 0.638 117 A CB -0.988 18.045 19.000 0.055 0.000 0.823 117 A HN 0.364 nan 8.150 nan 0.000 0.451 118 L N -1.549 119.639 121.223 -0.059 0.000 2.201 118 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 118 L C 2.793 179.620 176.870 -0.073 0.000 1.105 118 L CA 1.439 56.255 54.840 -0.040 0.000 0.775 118 L CB -0.470 41.609 42.059 0.034 0.000 0.913 118 L HN 0.501 nan 8.230 nan 0.000 0.440 119 R N 0.625 121.071 120.500 -0.089 0.000 2.055 119 R HA -0.140 4.200 4.340 -0.000 0.000 0.228 119 R C 2.296 178.579 176.300 -0.030 0.000 1.143 119 R CA 1.246 57.303 56.100 -0.073 0.000 0.945 119 R CB -0.005 30.267 30.300 -0.047 0.000 0.841 119 R HN 0.132 nan 8.270 nan 0.000 0.429 120 I N 1.464 122.008 120.570 -0.044 0.000 2.315 120 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 120 I C 2.465 178.562 176.117 -0.034 0.000 1.125 120 I CA 1.498 62.795 61.300 -0.005 0.000 1.392 120 I CB -1.683 36.245 38.000 -0.121 0.000 1.065 120 I HN 0.290 nan 8.210 nan 0.000 0.424 121 A N 1.078 123.828 122.820 -0.118 0.000 1.898 121 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 121 A C 2.554 180.077 177.584 -0.102 0.000 1.181 121 A CA 1.619 53.552 52.037 -0.173 0.000 0.620 121 A CB -1.321 17.496 19.000 -0.304 0.000 0.819 121 A HN 0.411 nan 8.150 nan 0.000 0.442 122 G N -1.483 107.260 108.800 -0.095 0.000 2.450 122 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 122 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 122 G C 1.451 176.270 174.900 -0.135 0.000 1.130 122 G CA 1.083 46.118 45.100 -0.109 0.000 0.760 122 G HN 0.677 nan 8.290 nan 0.000 0.557 123 H N 0.447 119.492 119.070 -0.043 0.000 2.495 123 H HA 0.043 4.598 4.556 -0.000 0.000 0.287 123 H C 1.990 177.297 175.328 -0.034 0.000 1.033 123 H CA 1.072 57.097 56.048 -0.038 0.000 1.307 123 H CB 0.341 30.075 29.762 -0.048 0.000 1.401 123 H HN 0.230 nan 8.280 nan 0.000 0.555 124 K N 0.633 121.067 120.400 0.057 0.000 2.418 124 K HA 0.133 4.453 4.320 -0.000 0.000 0.195 124 K C 0.857 177.471 176.600 0.023 0.000 1.035 124 K CA 0.143 56.444 56.287 0.022 0.000 1.003 124 K CB 0.362 32.851 32.500 -0.017 0.000 0.793 124 K HN 0.225 nan 8.250 nan 0.000 0.494 125 L N 2.878 124.116 121.223 0.026 0.000 2.325 125 L HA 0.204 4.544 4.340 -0.000 0.000 0.279 125 L C -1.225 175.657 176.870 0.020 0.000 1.054 125 L CA -1.678 53.185 54.840 0.038 0.000 0.804 125 L CB 1.112 43.213 42.059 0.070 0.000 1.200 125 L HN -0.173 nan 8.230 nan 0.000 0.436 126 P HA -0.017 nan 4.420 nan 0.000 0.234 126 P C 0.147 177.446 177.300 -0.001 0.000 1.167 126 P CA 0.972 64.075 63.100 0.005 0.000 0.763 126 P CB 0.149 31.849 31.700 -0.000 0.000 0.835 127 I N -2.748 117.824 120.570 0.003 0.000 3.205 127 I HA 0.434 4.604 4.170 -0.000 0.000 0.310 127 I C 0.242 176.350 176.117 -0.015 0.000 1.089 127 I CA -1.735 59.563 61.300 -0.004 0.000 1.023 127 I CB 1.108 39.111 38.000 0.005 0.000 1.269 127 I HN -0.425 nan 8.210 nan 0.000 0.512 128 K N 1.606 121.996 120.400 -0.017 0.000 2.234 128 K HA 0.444 4.764 4.320 -0.000 0.000 0.282 128 K C -0.521 176.069 176.600 -0.017 0.000 1.039 128 K CA -0.379 55.893 56.287 -0.025 0.000 0.928 128 K CB 1.438 33.925 32.500 -0.020 0.000 1.039 128 K HN 0.796 nan 8.250 nan 0.000 0.470 129 T N -0.212 114.326 114.554 -0.026 0.000 2.926 129 T HA 0.471 4.821 4.350 -0.000 0.000 0.289 129 T C -0.693 174.004 174.700 -0.006 0.000 1.054 129 T CA -1.055 61.042 62.100 -0.006 0.000 1.015 129 T CB 1.978 70.848 68.868 0.004 0.000 1.167 129 T HN 0.375 nan 8.240 nan 0.000 0.526 130 K N 0.859 121.267 120.400 0.014 0.000 2.397 130 K HA 0.613 4.933 4.320 -0.000 0.000 0.253 130 K C -0.931 175.694 176.600 0.041 0.000 0.932 130 K CA -0.888 55.412 56.287 0.021 0.000 0.795 130 K CB 1.393 33.908 32.500 0.025 0.000 1.159 130 K HN 0.631 nan 8.250 nan 0.000 0.424 131 I N 2.773 123.367 120.570 0.040 0.000 2.577 131 I HA 0.464 4.634 4.170 -0.000 0.000 0.300 131 I C -0.367 175.806 176.117 0.094 0.000 0.990 131 I CA -1.160 60.180 61.300 0.067 0.000 1.283 131 I CB 1.686 39.709 38.000 0.038 0.000 1.411 131 I HN 0.216 nan 8.210 nan 0.000 0.515 132 V N 5.148 125.152 119.914 0.150 0.000 2.969 132 V HA 0.299 4.419 4.120 -0.000 0.000 0.304 132 V C 0.227 176.467 176.094 0.243 0.000 1.192 132 V CA -0.435 61.962 62.300 0.162 0.000 0.962 132 V CB 2.584 34.477 31.823 0.116 0.000 1.045 132 V HN 0.755 nan 8.190 nan 0.000 0.428 133 R N 1.707 122.330 120.500 0.206 0.000 2.009 133 R HA 0.548 4.888 4.340 -0.000 0.000 0.213 133 R C 0.693 176.984 176.300 -0.016 0.000 1.297 133 R CA 0.526 56.723 56.100 0.161 0.000 1.008 133 R CB 0.349 30.759 30.300 0.182 0.000 0.852 133 R HN 0.684 nan 8.270 nan 0.000 0.475 134 R N -2.836 117.671 120.500 0.012 0.000 3.698 134 R HA -0.039 4.301 4.340 -0.000 0.000 0.262 134 R C -1.072 175.233 176.300 0.008 0.000 0.894 134 R CA -0.148 55.948 56.100 -0.006 0.000 0.755 134 R CB -0.097 30.158 30.300 -0.075 0.000 1.752 134 R HN 0.360 nan 8.270 nan 0.000 0.437 135 D N -1.405 118.988 120.400 -0.010 0.000 2.845 135 D HA -0.320 4.320 4.640 -0.000 0.000 0.167 135 D C 0.978 177.269 176.300 -0.015 0.000 1.672 135 D CA 2.152 56.140 54.000 -0.019 0.000 1.924 135 D CB -0.992 39.797 40.800 -0.018 0.000 1.372 135 D HN 0.511 nan 8.370 nan 0.000 0.423 136 A N 0.489 123.320 122.820 0.019 0.000 1.836 136 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 136 A C 1.096 178.687 177.584 0.012 0.000 1.214 136 A CA 1.643 53.698 52.037 0.030 0.000 0.636 136 A CB -0.866 18.179 19.000 0.074 0.000 0.847 136 A HN 0.383 nan 8.150 nan 0.000 0.451 137 Y N 1.798 122.074 120.300 -0.041 0.000 2.436 137 Y HA 0.349 4.899 4.550 -0.000 0.000 0.343 137 Y C -0.254 175.531 175.900 -0.192 0.000 1.008 137 Y CA -0.292 57.742 58.100 -0.110 0.000 1.241 137 Y CB 0.316 38.709 38.460 -0.111 0.000 1.153 137 Y HN 0.449 nan 8.280 nan 0.000 0.521 138 D N 3.123 123.175 120.400 -0.579 0.000 2.744 138 D HA 0.117 4.757 4.640 -0.000 0.000 0.304 138 D C -0.604 175.299 176.300 -0.661 0.000 1.179 138 D CA -0.592 53.121 54.000 -0.478 0.000 1.024 138 D CB 1.724 42.373 40.800 -0.252 0.000 1.453 138 D HN 0.530 nan 8.370 nan 0.000 0.529 139 E N -0.225 119.762 120.200 -0.355 0.000 2.651 139 E HA 0.352 4.702 4.350 -0.000 0.000 0.208 139 E C -0.227 176.268 176.600 -0.174 0.000 0.997 139 E CA -0.236 56.010 56.400 -0.258 0.000 1.020 139 E CB 0.923 30.543 29.700 -0.134 0.000 1.052 139 E HN 0.388 nan 8.360 nan 0.000 0.465 140 A N 0.446 123.160 122.820 -0.177 0.000 2.450 140 A HA 0.520 4.840 4.320 -0.000 0.000 0.281 140 A C 0.218 177.740 177.584 -0.104 0.000 1.372 140 A CA -0.231 51.733 52.037 -0.120 0.000 0.886 140 A CB 0.967 19.902 19.000 -0.108 0.000 1.462 140 A HN 0.157 nan 8.150 nan 0.000 0.514 141 Q N 0.000 119.753 119.800 -0.079 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.764 55.803 -0.065 0.000 1.022 141 Q CB 0.000 28.706 28.738 -0.053 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481