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 1uex_1_B DATA FIRST_RESID 3 DATA SEQUENCE GcLPDWSSYK GHcYKVFKVE KTWADAEKFc KELVNGGHLM SVNSREEGEF DATA SEQUENCE ISKLALEKMR IVLVWIGLSH FWRICPLRWT DGARLDYRAL SDEPIcFVAE DATA SEQUENCE SFHNKWIQWT cNRKKSFVcK YRV 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.917 174.900 0.029 0.000 0.946 3 G CA 0.000 45.115 45.100 0.025 0.000 0.502 4 c N 0.662 119.295 118.600 0.055 0.000 2.425 4 c HA 0.795 5.365 4.570 -0.000 0.000 0.330 4 c C 0.357 174.504 174.090 0.096 0.000 2.590 4 c CA -0.134 56.237 56.329 0.071 0.000 1.822 4 c CB 0.121 42.684 42.510 0.089 0.000 1.989 4 c HN 0.761 nan 8.230 nan 0.000 0.437 5 L N -1.166 120.129 121.223 0.121 0.000 2.334 5 L HA 0.636 4.976 4.340 -0.000 0.000 0.275 5 L C -2.863 174.120 176.870 0.188 0.000 1.036 5 L CA -1.856 53.041 54.840 0.095 0.000 0.807 5 L CB -1.315 40.747 42.059 0.004 0.000 1.231 5 L HN 0.309 nan 8.230 nan 0.000 0.438 6 P HA -0.104 nan 4.420 nan 0.000 0.263 6 P C 0.084 177.564 177.300 0.299 0.000 1.145 6 P CA 1.115 64.324 63.100 0.181 0.000 0.755 6 P CB 0.194 31.968 31.700 0.124 0.000 0.746 7 D N 0.351 120.876 120.400 0.208 0.000 2.705 7 D HA -0.169 4.471 4.640 -0.000 0.000 0.187 7 D C -0.890 175.470 176.300 0.100 0.000 1.015 7 D CA 1.257 55.333 54.000 0.126 0.000 1.030 7 D CB -1.339 39.515 40.800 0.090 0.000 1.100 7 D HN 0.312 nan 8.370 nan 0.000 0.439 8 W N 1.318 122.658 121.300 0.067 0.000 2.469 8 W HA 0.662 5.322 4.660 -0.000 0.000 0.320 8 W C 0.456 177.034 176.519 0.099 0.000 1.086 8 W CA -0.477 56.924 57.345 0.093 0.000 1.211 8 W CB 1.391 30.941 29.460 0.151 0.000 1.298 8 W HN -0.255 nan 8.180 nan 0.000 0.525 9 S N 1.516 117.406 115.700 0.317 0.000 2.586 9 S HA 0.420 4.890 4.470 -0.000 0.000 0.274 9 S C -0.160 174.684 174.600 0.407 0.000 1.281 9 S CA -0.584 57.829 58.200 0.354 0.000 1.035 9 S CB 1.372 64.808 63.200 0.393 0.000 0.962 9 S HN 0.365 nan 8.310 nan 0.000 0.512 10 S N 1.850 117.745 115.700 0.326 0.000 2.489 10 S HA 0.644 5.113 4.470 -0.000 0.000 0.291 10 S C -1.475 173.234 174.600 0.182 0.000 1.151 10 S CA -0.513 57.802 58.200 0.192 0.000 1.082 10 S CB 0.439 63.691 63.200 0.087 0.000 1.019 10 S HN 0.660 nan 8.310 nan 0.000 0.492 11 Y N 4.014 124.282 120.300 -0.053 0.000 2.287 11 Y HA 0.298 4.848 4.550 -0.000 0.000 0.321 11 Y C -0.603 175.268 175.900 -0.048 0.000 1.173 11 Y CA -0.599 57.357 58.100 -0.240 0.000 1.124 11 Y CB 0.580 38.561 38.460 -0.798 0.000 1.201 11 Y HN 0.856 nan 8.280 nan 0.000 0.421 12 K N 4.976 125.018 120.400 -0.598 0.000 4.418 12 K HA -0.228 4.092 4.320 -0.000 0.000 0.285 12 K C 0.964 177.421 176.600 -0.238 0.000 0.874 12 K CA 1.210 57.221 56.287 -0.459 0.000 0.844 12 K CB -1.508 30.591 32.500 -0.668 0.000 1.691 12 K HN 1.467 nan 8.250 nan 0.000 0.433 13 G N 0.299 108.953 108.800 -0.244 0.000 2.205 13 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.269 13 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.269 13 G C 0.023 174.608 174.900 -0.526 0.000 0.977 13 G CA 1.019 45.917 45.100 -0.337 0.000 0.652 13 G HN 0.741 nan 8.290 nan 0.000 0.539 14 H N -1.340 117.611 119.070 -0.199 0.000 2.771 14 H HA 0.638 5.194 4.556 -0.000 0.000 0.367 14 H C -0.480 174.523 175.328 -0.541 0.000 1.172 14 H CA 0.043 55.871 56.048 -0.365 0.000 1.186 14 H CB 1.900 31.469 29.762 -0.321 0.000 1.790 14 H HN 0.229 nan 8.280 nan 0.000 0.556 15 c N 2.355 120.544 118.600 -0.685 0.000 2.441 15 c HA 0.514 5.084 4.570 -0.000 0.000 0.318 15 c C -0.856 173.034 174.090 -0.332 0.000 1.222 15 c CA -0.937 55.090 56.329 -0.503 0.000 1.474 15 c CB -0.758 41.287 42.510 -0.775 0.000 2.125 15 c HN 0.597 nan 8.230 nan 0.000 0.479 16 Y N 1.037 121.547 120.300 0.350 0.000 2.409 16 Y HA 0.676 5.226 4.550 -0.000 0.000 0.343 16 Y C 0.045 175.934 175.900 -0.018 0.000 0.973 16 Y CA -0.776 57.474 58.100 0.249 0.000 1.064 16 Y CB 1.359 39.962 38.460 0.238 0.000 1.207 16 Y HN 0.580 nan 8.280 nan 0.000 0.452 17 K N 2.199 122.490 120.400 -0.182 0.000 2.507 17 K HA 0.673 4.993 4.320 -0.000 0.000 0.251 17 K C -1.930 174.380 176.600 -0.484 0.000 0.943 17 K CA -0.626 55.286 56.287 -0.625 0.000 0.794 17 K CB 1.600 33.184 32.500 -1.528 0.000 1.188 17 K HN 0.571 nan 8.250 nan 0.000 0.428 18 V N 5.004 124.619 119.914 -0.498 0.000 2.465 18 V HA 0.399 4.519 4.120 -0.000 0.000 0.279 18 V C -0.604 175.081 176.094 -0.682 0.000 1.045 18 V CA -0.356 61.695 62.300 -0.415 0.000 0.938 18 V CB 0.450 32.079 31.823 -0.324 0.000 0.986 18 V HN 0.565 nan 8.190 nan 0.000 0.467 19 F N 3.624 123.237 119.950 -0.562 0.000 2.444 19 F HA 0.472 4.999 4.527 -0.000 0.000 0.342 19 F C 0.852 176.243 175.800 -0.680 0.000 1.121 19 F CA -0.719 56.848 58.000 -0.720 0.000 0.997 19 F CB 1.902 40.164 39.000 -1.231 0.000 1.130 19 F HN 0.410 nan 8.300 nan 0.000 0.454 20 K N 1.950 122.165 120.400 -0.309 0.000 2.361 20 K HA 0.023 4.343 4.320 -0.000 0.000 0.196 20 K C 1.659 178.137 176.600 -0.204 0.000 1.039 20 K CA 0.770 56.908 56.287 -0.248 0.000 1.001 20 K CB -0.296 32.088 32.500 -0.193 0.000 0.795 20 K HN 0.490 nan 8.250 nan 0.000 0.495 21 V N 1.705 121.500 119.914 -0.198 0.000 2.613 21 V HA -0.232 3.888 4.120 -0.000 0.000 0.259 21 V C -0.428 175.629 176.094 -0.060 0.000 1.099 21 V CA 1.879 64.105 62.300 -0.123 0.000 1.115 21 V CB -0.651 31.088 31.823 -0.140 0.000 0.686 21 V HN 0.672 nan 8.190 nan 0.000 0.481 22 E N 0.373 120.539 120.200 -0.056 0.000 4.156 22 E HA -0.207 4.143 4.350 -0.000 0.000 0.158 22 E C -0.117 176.577 176.600 0.156 0.000 1.861 22 E CA 0.838 57.266 56.400 0.047 0.000 0.926 22 E CB -0.597 29.093 29.700 -0.016 0.000 1.062 22 E HN 0.740 nan 8.360 nan 0.000 0.347 23 K N 0.537 121.136 120.400 0.332 0.000 2.378 23 K HA 0.483 4.803 4.320 -0.000 0.000 0.244 23 K C 0.290 177.066 176.600 0.293 0.000 1.039 23 K CA -0.191 56.221 56.287 0.209 0.000 0.863 23 K CB 1.277 33.815 32.500 0.064 0.000 1.326 23 K HN 0.335 nan 8.250 nan 0.000 0.460 24 T N -2.272 112.369 114.554 0.146 0.000 2.754 24 T HA 0.048 4.398 4.350 -0.000 0.000 0.286 24 T C 0.856 175.462 174.700 -0.156 0.000 0.997 24 T CA -0.331 61.874 62.100 0.175 0.000 0.982 24 T CB 0.473 69.381 68.868 0.066 0.000 1.027 24 T HN 0.798 nan 8.240 nan 0.000 0.529 25 W N 1.013 121.832 121.300 -0.802 0.000 2.354 25 W HA 0.055 4.715 4.660 -0.000 0.000 0.315 25 W C 2.569 178.684 176.519 -0.673 0.000 1.206 25 W CA 1.901 58.398 57.345 -1.412 0.000 1.290 25 W CB -0.816 27.616 29.460 -1.714 0.000 1.152 25 W HN 0.845 nan 8.180 nan 0.000 0.489 26 A N -0.057 122.675 122.820 -0.147 0.000 1.972 26 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 26 A C 1.587 179.002 177.584 -0.281 0.000 1.169 26 A CA 2.179 54.123 52.037 -0.155 0.000 0.635 26 A CB -0.827 18.214 19.000 0.068 0.000 0.810 26 A HN 0.346 nan 8.150 nan 0.000 0.446 27 D N -0.314 119.930 120.400 -0.260 0.000 2.183 27 D HA 0.117 4.757 4.640 -0.000 0.000 0.205 27 D C 2.230 178.311 176.300 -0.365 0.000 0.962 27 D CA 1.231 55.098 54.000 -0.222 0.000 0.849 27 D CB -0.389 40.333 40.800 -0.130 0.000 0.978 27 D HN 0.381 nan 8.370 nan 0.000 0.488 28 A N 0.938 123.375 122.820 -0.637 0.000 1.933 28 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 28 A C 2.118 179.244 177.584 -0.764 0.000 1.175 28 A CA 1.901 53.249 52.037 -1.148 0.000 0.628 28 A CB -0.443 17.663 19.000 -1.489 0.000 0.814 28 A HN 0.171 nan 8.150 nan 0.000 0.444 29 E N 0.233 120.014 120.200 -0.698 0.000 2.047 29 E HA -0.172 4.177 4.350 -0.000 0.000 0.191 29 E C 1.961 178.390 176.600 -0.284 0.000 0.987 29 E CA 1.851 57.942 56.400 -0.515 0.000 0.799 29 E CB -0.289 28.971 29.700 -0.733 0.000 0.752 29 E HN 0.545 nan 8.360 nan 0.000 0.449 30 K N -0.968 119.278 120.400 -0.257 0.000 2.103 30 K HA -0.156 4.163 4.320 -0.000 0.000 0.207 30 K C 2.005 178.535 176.600 -0.116 0.000 1.048 30 K CA 1.424 57.620 56.287 -0.151 0.000 0.930 30 K CB -0.399 32.031 32.500 -0.116 0.000 0.716 30 K HN 0.218 nan 8.250 nan 0.000 0.444 31 F N 0.536 120.320 119.950 -0.278 0.000 2.186 31 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 31 F C 1.931 177.623 175.800 -0.181 0.000 1.090 31 F CA 1.218 59.075 58.000 -0.237 0.000 1.307 31 F CB -0.210 38.597 39.000 -0.321 0.000 1.019 31 F HN 0.061 nan 8.300 nan 0.000 0.489 32 c N 0.685 119.289 118.600 0.007 0.000 2.450 32 c HA -0.082 4.487 4.570 -0.000 0.000 0.279 32 c C 2.651 176.693 174.090 -0.079 0.000 1.335 32 c CA 0.768 57.131 56.329 0.057 0.000 1.749 32 c CB -1.008 41.569 42.510 0.113 0.000 1.963 32 c HN 0.423 nan 8.230 nan 0.000 0.501 33 K N 1.218 121.515 120.400 -0.172 0.000 1.991 33 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 33 K C 1.788 178.265 176.600 -0.205 0.000 1.045 33 K CA 1.299 57.448 56.287 -0.230 0.000 0.937 33 K CB -0.354 32.018 32.500 -0.213 0.000 0.720 33 K HN 0.670 nan 8.250 nan 0.000 0.438 34 E N 1.281 121.356 120.200 -0.208 0.000 2.438 34 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 34 E C 1.384 177.827 176.600 -0.260 0.000 1.110 34 E CA 0.272 56.549 56.400 -0.206 0.000 0.893 34 E CB 0.109 29.699 29.700 -0.183 0.000 0.990 34 E HN 0.111 nan 8.360 nan 0.000 0.490 35 L N 0.046 121.108 121.223 -0.269 0.000 2.435 35 L HA 0.259 4.599 4.340 -0.000 0.000 0.195 35 L C 0.108 176.880 176.870 -0.164 0.000 1.072 35 L CA 0.629 55.323 54.840 -0.243 0.000 0.833 35 L CB 0.996 42.907 42.059 -0.246 0.000 1.081 35 L HN -0.010 nan 8.230 nan 0.000 0.485 36 V N 1.362 121.170 119.914 -0.177 0.000 2.735 36 V HA 0.342 4.462 4.120 -0.000 0.000 0.310 36 V C -1.051 174.867 176.094 -0.294 0.000 1.061 36 V CA -0.919 61.187 62.300 -0.324 0.000 0.913 36 V CB 1.706 33.210 31.823 -0.531 0.000 1.005 36 V HN 0.541 nan 8.190 nan 0.000 0.428 37 N N 2.353 120.864 118.700 -0.315 0.000 2.434 37 N HA 0.393 5.133 4.740 -0.000 0.000 0.268 37 N C 0.908 176.296 175.510 -0.203 0.000 1.256 37 N CA 0.542 53.455 53.050 -0.228 0.000 0.914 37 N CB 0.469 38.836 38.487 -0.201 0.000 1.088 37 N HN 1.277 nan 8.380 nan 0.000 0.478 38 G N 0.492 109.199 108.800 -0.155 0.000 2.176 38 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.252 38 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.252 38 G C 0.300 175.161 174.900 -0.065 0.000 1.024 38 G CA -0.070 44.983 45.100 -0.078 0.000 0.755 38 G HN 0.999 nan 8.290 nan 0.000 0.507 39 G N -1.212 107.470 108.800 -0.197 0.000 2.412 39 G HA2 0.688 4.648 3.960 -0.000 0.000 0.318 39 G HA3 0.688 4.648 3.960 -0.000 0.000 0.318 39 G C -0.499 174.210 174.900 -0.318 0.000 1.146 39 G CA -0.470 44.606 45.100 -0.041 0.000 0.882 39 G HN 0.404 nan 8.290 nan 0.000 0.501 40 H N -0.073 119.100 119.070 0.171 0.000 2.933 40 H HA 0.190 4.746 4.556 -0.000 0.000 0.310 40 H C -0.416 174.977 175.328 0.109 0.000 1.351 40 H CA -0.718 55.382 56.048 0.087 0.000 1.137 40 H CB 1.924 31.721 29.762 0.059 0.000 1.853 40 H HN 0.375 nan 8.280 nan 0.000 0.539 41 L N 1.988 123.308 121.223 0.161 0.000 2.855 41 L HA 0.121 4.461 4.340 -0.000 0.000 0.257 41 L C 0.460 177.418 176.870 0.148 0.000 1.206 41 L CA 0.774 55.657 54.840 0.071 0.000 1.042 41 L CB -1.342 40.597 42.059 -0.200 0.000 1.321 41 L HN 0.632 nan 8.230 nan 0.000 0.417 42 M N 0.395 120.125 119.600 0.218 0.000 4.047 42 M HA -0.195 4.285 4.480 -0.000 0.000 0.157 42 M C -1.050 175.314 176.300 0.105 0.000 1.532 42 M CA 1.054 56.482 55.300 0.214 0.000 1.097 42 M CB -0.650 32.076 32.600 0.210 0.000 1.346 42 M HN 0.535 nan 8.290 nan 0.000 0.190 43 S N 4.537 120.294 115.700 0.094 0.000 2.557 43 S HA 0.829 5.298 4.470 -0.000 0.000 0.291 43 S C -0.646 173.978 174.600 0.039 0.000 1.116 43 S CA -0.917 57.291 58.200 0.013 0.000 0.992 43 S CB 2.421 65.630 63.200 0.015 0.000 1.028 43 S HN 0.716 nan 8.310 nan 0.000 0.484 44 V N 3.434 123.353 119.914 0.008 0.000 2.333 44 V HA 0.370 4.490 4.120 -0.000 0.000 0.274 44 V C 0.323 176.561 176.094 0.239 0.000 1.028 44 V CA -0.592 61.799 62.300 0.151 0.000 0.851 44 V CB 0.424 32.410 31.823 0.270 0.000 1.000 44 V HN 1.065 nan 8.190 nan 0.000 0.456 45 N N 2.625 121.435 118.700 0.185 0.000 2.235 45 N HA 0.163 4.903 4.740 -0.000 0.000 0.209 45 N C 0.063 175.666 175.510 0.157 0.000 1.122 45 N CA -0.015 53.134 53.050 0.165 0.000 0.845 45 N CB 0.608 39.169 38.487 0.122 0.000 1.004 45 N HN 0.737 nan 8.380 nan 0.000 0.499 46 S N -1.290 114.515 115.700 0.175 0.000 2.587 46 S HA 0.286 4.756 4.470 -0.000 0.000 0.269 46 S C 0.224 174.905 174.600 0.136 0.000 1.154 46 S CA -0.971 57.313 58.200 0.141 0.000 0.824 46 S CB 2.458 65.747 63.200 0.148 0.000 1.118 46 S HN 0.038 nan 8.310 nan 0.000 0.462 47 R N 0.370 120.928 120.500 0.097 0.000 2.090 47 R HA 0.018 4.358 4.340 -0.000 0.000 0.228 47 R C 1.282 177.632 176.300 0.083 0.000 1.110 47 R CA 1.812 57.959 56.100 0.078 0.000 0.973 47 R CB -0.349 29.980 30.300 0.048 0.000 0.869 47 R HN 0.775 nan 8.270 nan 0.000 0.440 48 E N 0.259 120.520 120.200 0.101 0.000 2.150 48 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 48 E C 1.587 178.209 176.600 0.037 0.000 0.985 48 E CA 1.150 57.611 56.400 0.102 0.000 0.814 48 E CB -0.008 29.793 29.700 0.167 0.000 0.752 48 E HN 0.428 nan 8.360 nan 0.000 0.466 49 E N -0.002 120.245 120.200 0.078 0.000 2.107 49 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 49 E C 2.061 178.600 176.600 -0.101 0.000 0.982 49 E CA 0.979 57.334 56.400 -0.075 0.000 0.809 49 E CB -0.149 29.664 29.700 0.189 0.000 0.756 49 E HN 0.320 nan 8.360 nan 0.000 0.459 50 G N 0.796 109.614 108.800 0.030 0.000 2.408 50 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 50 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 50 G C 1.492 176.389 174.900 -0.004 0.000 1.150 50 G CA 0.861 45.996 45.100 0.060 0.000 0.776 50 G HN 0.272 nan 8.290 nan 0.000 0.542 51 E N -0.125 120.072 120.200 -0.006 0.000 2.274 51 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 51 E C 1.838 178.385 176.600 -0.088 0.000 0.996 51 E CA 0.345 56.729 56.400 -0.027 0.000 0.840 51 E CB -0.411 29.294 29.700 0.009 0.000 0.772 51 E HN 0.369 nan 8.360 nan 0.000 0.491 52 F N 0.453 120.216 119.950 -0.311 0.000 2.163 52 F HA 0.015 4.542 4.527 -0.000 0.000 0.297 52 F C 1.741 177.323 175.800 -0.364 0.000 1.094 52 F CA 1.345 59.097 58.000 -0.413 0.000 1.290 52 F CB -0.166 38.331 39.000 -0.839 0.000 1.017 52 F HN 0.023 nan 8.300 nan 0.000 0.483 53 I N -0.434 119.897 120.570 -0.398 0.000 2.142 53 I HA -0.323 3.847 4.170 -0.000 0.000 0.240 53 I C 2.518 178.416 176.117 -0.365 0.000 1.078 53 I CA 1.519 62.557 61.300 -0.436 0.000 1.343 53 I CB -0.940 36.892 38.000 -0.279 0.000 1.046 53 I HN 0.064 nan 8.210 nan 0.000 0.405 54 S N 0.628 116.179 115.700 -0.249 0.000 2.374 54 S HA -0.233 4.237 4.470 -0.000 0.000 0.227 54 S C 1.966 176.405 174.600 -0.269 0.000 1.037 54 S CA 1.521 59.588 58.200 -0.222 0.000 1.024 54 S CB -0.262 62.853 63.200 -0.141 0.000 0.861 54 S HN 0.366 nan 8.310 nan 0.000 0.456 55 K N 0.260 120.490 120.400 -0.284 0.000 2.097 55 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 55 K C 2.082 178.484 176.600 -0.330 0.000 1.050 55 K CA 0.834 56.958 56.287 -0.271 0.000 0.938 55 K CB -0.302 32.055 32.500 -0.238 0.000 0.718 55 K HN 0.171 nan 8.250 nan 0.000 0.442 56 L N 1.019 121.961 121.223 -0.468 0.000 1.994 56 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 56 L C 2.223 178.895 176.870 -0.330 0.000 1.071 56 L CA 1.861 56.428 54.840 -0.455 0.000 0.745 56 L CB -0.647 41.041 42.059 -0.619 0.000 0.892 56 L HN 0.112 nan 8.230 nan 0.000 0.431 57 A N -1.372 121.257 122.820 -0.319 0.000 1.930 57 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 57 A C 2.178 179.597 177.584 -0.275 0.000 1.175 57 A CA 1.765 53.633 52.037 -0.281 0.000 0.627 57 A CB -0.731 18.111 19.000 -0.262 0.000 0.815 57 A HN 0.422 nan 8.150 nan 0.000 0.443 58 L N -0.650 120.401 121.223 -0.286 0.000 2.102 58 L HA 0.049 4.389 4.340 -0.000 0.000 0.202 58 L C 2.183 178.920 176.870 -0.221 0.000 1.076 58 L CA 2.092 56.759 54.840 -0.289 0.000 0.761 58 L CB -0.604 41.260 42.059 -0.325 0.000 0.921 58 L HN 0.377 nan 8.230 nan 0.000 0.444 59 E N -0.038 120.041 120.200 -0.202 0.000 1.998 59 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 59 E C 2.047 178.558 176.600 -0.148 0.000 1.003 59 E CA 1.685 57.990 56.400 -0.158 0.000 0.829 59 E CB -0.133 29.477 29.700 -0.151 0.000 0.777 59 E HN 0.275 nan 8.360 nan 0.000 0.460 60 K N -0.683 119.619 120.400 -0.164 0.000 2.504 60 K HA 0.060 4.380 4.320 -0.000 0.000 0.195 60 K C 1.165 177.669 176.600 -0.159 0.000 1.036 60 K CA 0.708 56.906 56.287 -0.149 0.000 0.984 60 K CB 0.247 32.655 32.500 -0.152 0.000 0.788 60 K HN 0.229 nan 8.250 nan 0.000 0.488 61 M N -0.904 118.588 119.600 -0.180 0.000 2.193 61 M HA 0.135 4.615 4.480 -0.000 0.000 0.365 61 M C -0.563 175.630 176.300 -0.177 0.000 0.877 61 M CA -0.089 55.101 55.300 -0.183 0.000 1.077 61 M CB 1.055 33.523 32.600 -0.220 0.000 1.967 61 M HN -0.177 nan 8.290 nan 0.000 0.668 62 R N 1.486 121.876 120.500 -0.183 0.000 3.333 62 R HA -0.105 4.235 4.340 -0.000 0.000 0.256 62 R C -0.967 175.207 176.300 -0.210 0.000 1.010 62 R CA 0.589 56.578 56.100 -0.185 0.000 0.680 62 R CB -2.299 27.922 30.300 -0.132 0.000 1.102 62 R HN 0.408 nan 8.270 nan 0.000 0.440 63 I N -0.654 119.767 120.570 -0.249 0.000 2.392 63 I HA 0.136 4.306 4.170 -0.000 0.000 0.295 63 I C 1.413 177.338 176.117 -0.320 0.000 0.985 63 I CA -0.621 60.525 61.300 -0.256 0.000 1.221 63 I CB 1.779 39.629 38.000 -0.249 0.000 1.366 63 I HN -0.112 nan 8.210 nan 0.000 0.467 64 V N 6.160 125.892 119.914 -0.303 0.000 2.922 64 V HA 0.184 4.303 4.120 -0.000 0.000 0.242 64 V C 0.420 176.358 176.094 -0.261 0.000 1.094 64 V CA 0.616 62.708 62.300 -0.346 0.000 1.106 64 V CB 0.086 31.775 31.823 -0.222 0.000 0.799 64 V HN 0.444 nan 8.190 nan 0.000 0.474 65 L N 1.512 122.571 121.223 -0.273 0.000 2.365 65 L HA 0.766 5.105 4.340 -0.000 0.000 0.273 65 L C -1.110 175.563 176.870 -0.329 0.000 1.000 65 L CA -0.757 53.892 54.840 -0.319 0.000 0.819 65 L CB 2.070 43.841 42.059 -0.481 0.000 1.284 65 L HN 0.078 nan 8.230 nan 0.000 0.418 66 V N -1.895 117.857 119.914 -0.271 0.000 2.932 66 V HA 0.497 4.617 4.120 -0.000 0.000 0.307 66 V C -1.166 174.905 176.094 -0.038 0.000 1.147 66 V CA -0.979 61.223 62.300 -0.163 0.000 0.951 66 V CB 1.552 33.330 31.823 -0.074 0.000 1.031 66 V HN 0.757 nan 8.190 nan 0.000 0.426 67 W N 3.450 124.810 121.300 0.099 0.000 2.190 67 W HA 0.668 5.328 4.660 -0.000 0.000 0.330 67 W C 0.374 176.969 176.519 0.126 0.000 1.299 67 W CA -0.467 56.975 57.345 0.161 0.000 1.215 67 W CB 1.119 30.671 29.460 0.153 0.000 1.147 67 W HN 0.815 nan 8.180 nan 0.000 0.563 68 I N 0.135 121.011 120.570 0.510 0.000 2.740 68 I HA 0.666 4.836 4.170 -0.000 0.000 0.303 68 I C 0.752 177.082 176.117 0.355 0.000 1.044 68 I CA -1.269 60.166 61.300 0.225 0.000 1.064 68 I CB 1.900 39.843 38.000 -0.096 0.000 1.249 68 I HN 0.541 nan 8.210 nan 0.000 0.433 69 G N 4.918 113.825 108.800 0.178 0.000 3.263 69 G HA2 0.357 4.317 3.960 -0.000 0.000 0.246 69 G HA3 0.357 4.317 3.960 -0.000 0.000 0.246 69 G C -0.587 174.483 174.900 0.282 0.000 0.982 69 G CA 0.111 45.350 45.100 0.232 0.000 1.897 69 G HN 0.450 nan 8.290 nan 0.000 0.624 70 L N 1.324 122.751 121.223 0.339 0.000 2.439 70 L HA 0.735 5.075 4.340 -0.000 0.000 0.270 70 L C -0.223 176.675 176.870 0.046 0.000 0.972 70 L CA -0.323 54.581 54.840 0.107 0.000 0.836 70 L CB 2.116 44.072 42.059 -0.172 0.000 1.255 70 L HN 0.250 nan 8.230 nan 0.000 0.404 71 S N 2.596 118.249 115.700 -0.078 0.000 2.661 71 S HA 0.947 5.417 4.470 -0.000 0.000 0.268 71 S C -1.297 173.196 174.600 -0.179 0.000 1.162 71 S CA -0.109 57.864 58.200 -0.379 0.000 0.817 71 S CB 1.659 64.213 63.200 -1.077 0.000 1.141 71 S HN 1.307 nan 8.310 nan 0.000 0.477 72 H N -1.538 117.345 119.070 -0.312 0.000 2.901 72 H HA 0.670 5.226 4.556 -0.000 0.000 0.267 72 H C -2.140 172.964 175.328 -0.374 0.000 1.434 72 H CA -0.943 55.013 56.048 -0.155 0.000 1.215 72 H CB -0.607 29.085 29.762 -0.117 0.000 1.825 72 H HN 0.533 nan 8.280 nan 0.000 0.470 73 F N -0.610 119.317 119.950 -0.037 0.000 2.557 73 F HA 0.384 4.911 4.527 -0.000 0.000 0.336 73 F C 0.756 176.530 175.800 -0.042 0.000 1.058 73 F CA -0.827 57.096 58.000 -0.129 0.000 0.988 73 F CB 0.754 39.723 39.000 -0.051 0.000 1.275 73 F HN 0.636 nan 8.300 nan 0.000 0.488 74 W N 0.511 121.982 121.300 0.284 0.000 2.476 74 W HA -0.027 4.632 4.660 -0.000 0.000 0.281 74 W C 2.003 178.578 176.519 0.093 0.000 1.230 74 W CA 0.121 57.557 57.345 0.152 0.000 1.287 74 W CB 0.072 29.576 29.460 0.074 0.000 1.108 74 W HN 0.236 nan 8.180 nan 0.000 0.567 75 R N 1.088 121.776 120.500 0.314 0.000 2.386 75 R HA -0.025 4.315 4.340 -0.000 0.000 0.216 75 R C 0.644 177.016 176.300 0.119 0.000 1.119 75 R CA 0.752 56.956 56.100 0.173 0.000 1.158 75 R CB -1.099 29.269 30.300 0.113 0.000 1.057 75 R HN 0.268 nan 8.270 nan 0.000 0.489 76 I N -0.521 120.133 120.570 0.141 0.000 4.312 76 I HA 0.106 4.276 4.170 -0.000 0.000 0.324 76 I C 0.539 176.683 176.117 0.045 0.000 1.298 76 I CA -0.469 60.877 61.300 0.077 0.000 1.231 76 I CB -0.480 37.574 38.000 0.091 0.000 1.152 76 I HN 0.009 nan 8.210 nan 0.000 0.421 77 C N 3.931 123.274 119.300 0.072 0.000 2.520 77 C HA 0.290 4.750 4.460 -0.000 0.000 0.376 77 C C -1.347 173.674 174.990 0.052 0.000 1.268 77 C CA -0.572 58.474 59.018 0.047 0.000 2.414 77 C CB 0.222 28.041 27.740 0.132 0.000 2.521 77 C HN 0.269 nan 8.230 nan 0.000 0.618 78 P HA 0.204 nan 4.420 nan 0.000 0.214 78 P C -0.786 176.505 177.300 -0.014 0.000 1.826 78 P CA 0.299 63.404 63.100 0.009 0.000 0.977 78 P CB -0.296 31.408 31.700 0.006 0.000 1.930 79 L N 1.420 122.624 121.223 -0.032 0.000 2.418 79 L HA 0.330 4.670 4.340 -0.000 0.000 0.274 79 L C 1.067 177.836 176.870 -0.169 0.000 1.135 79 L CA 0.096 54.858 54.840 -0.129 0.000 0.870 79 L CB 0.283 42.233 42.059 -0.181 0.000 1.154 79 L HN 0.201 nan 8.230 nan 0.000 0.462 80 R N 2.676 123.060 120.500 -0.194 0.000 2.795 80 R HA 0.438 4.778 4.340 -0.000 0.000 0.275 80 R C -1.362 174.832 176.300 -0.177 0.000 0.981 80 R CA -0.654 55.365 56.100 -0.134 0.000 0.917 80 R CB 1.787 32.077 30.300 -0.017 0.000 1.202 80 R HN 0.439 nan 8.270 nan 0.000 0.469 81 W N 0.371 121.675 121.300 0.005 0.000 2.225 81 W HA 0.229 4.889 4.660 -0.000 0.000 0.377 81 W C 1.574 178.094 176.519 0.001 0.000 1.418 81 W CA -0.089 57.257 57.345 0.001 0.000 1.562 81 W CB 1.020 30.483 29.460 0.005 0.000 1.297 81 W HN 0.688 nan 8.180 nan 0.000 0.686 82 T N -3.659 111.078 114.554 0.305 0.000 3.014 82 T HA -0.071 4.279 4.350 -0.000 0.000 0.250 82 T C 0.858 175.629 174.700 0.118 0.000 1.060 82 T CA 0.764 62.959 62.100 0.158 0.000 1.040 82 T CB -0.158 68.780 68.868 0.117 0.000 0.971 82 T HN 0.451 nan 8.240 nan 0.000 0.497 83 D N 0.880 121.351 120.400 0.119 0.000 2.350 83 D HA 0.270 4.910 4.640 -0.000 0.000 0.213 83 D C 1.709 178.030 176.300 0.035 0.000 1.031 83 D CA 0.838 54.861 54.000 0.038 0.000 0.861 83 D CB -0.326 40.456 40.800 -0.030 0.000 0.926 83 D HN 0.592 nan 8.370 nan 0.000 0.520 84 G N 0.149 109.003 108.800 0.090 0.000 2.339 84 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.209 84 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.209 84 G C 0.660 175.616 174.900 0.094 0.000 1.015 84 G CA 0.239 45.387 45.100 0.080 0.000 0.635 84 G HN 0.775 nan 8.290 nan 0.000 0.499 85 A N 0.536 123.375 122.820 0.031 0.000 2.567 85 A HA 0.525 4.844 4.320 -0.000 0.000 0.236 85 A C 0.673 178.403 177.584 0.243 0.000 1.088 85 A CA 0.979 53.023 52.037 0.011 0.000 0.776 85 A CB 0.074 18.914 19.000 -0.267 0.000 1.033 85 A HN 0.621 nan 8.150 nan 0.000 0.513 86 R N 0.353 120.979 120.500 0.210 0.000 2.246 86 R HA 0.317 4.657 4.340 -0.000 0.000 0.332 86 R C -0.881 175.614 176.300 0.325 0.000 0.974 86 R CA -0.848 55.404 56.100 0.255 0.000 0.837 86 R CB 1.133 31.517 30.300 0.140 0.000 1.145 86 R HN 0.593 nan 8.270 nan 0.000 0.467 87 L N 4.152 125.615 121.223 0.400 0.000 2.791 87 L HA -0.077 4.263 4.340 -0.000 0.000 0.276 87 L C -0.085 176.918 176.870 0.222 0.000 1.136 87 L CA 1.263 56.328 54.840 0.375 0.000 1.008 87 L CB -0.045 42.050 42.059 0.060 0.000 1.348 87 L HN 0.685 nan 8.230 nan 0.000 0.476 88 D N 3.075 123.624 120.400 0.249 0.000 2.504 88 D HA -0.053 4.587 4.640 -0.000 0.000 0.276 88 D C -0.209 176.209 176.300 0.196 0.000 1.073 88 D CA 0.187 54.291 54.000 0.175 0.000 0.905 88 D CB 0.156 41.045 40.800 0.149 0.000 1.350 88 D HN 0.500 nan 8.370 nan 0.000 0.496 89 Y N 4.741 125.118 120.300 0.128 0.000 2.620 89 Y HA 0.098 4.647 4.550 -0.000 0.000 0.352 89 Y C 0.381 176.350 175.900 0.116 0.000 1.140 89 Y CA -0.642 57.524 58.100 0.110 0.000 1.529 89 Y CB -0.239 38.288 38.460 0.111 0.000 1.321 89 Y HN -0.199 nan 8.280 nan 0.000 0.501 90 R N 3.888 124.274 120.500 -0.190 0.000 2.893 90 R HA 0.488 4.828 4.340 -0.000 0.000 0.243 90 R C 0.267 176.350 176.300 -0.360 0.000 1.481 90 R CA 0.362 56.342 56.100 -0.199 0.000 1.250 90 R CB 0.047 30.311 30.300 -0.061 0.000 1.213 90 R HN 0.634 nan 8.270 nan 0.000 0.609 91 A N 4.501 127.037 122.820 -0.473 0.000 2.346 91 A HA 0.193 4.513 4.320 -0.000 0.000 0.242 91 A C 0.149 177.628 177.584 -0.174 0.000 1.323 91 A CA -0.254 51.557 52.037 -0.378 0.000 0.940 91 A CB 0.015 18.850 19.000 -0.275 0.000 0.943 91 A HN 0.646 nan 8.150 nan 0.000 0.501 92 L N 0.008 121.143 121.223 -0.148 0.000 2.341 92 L HA 0.319 4.659 4.340 -0.000 0.000 0.278 92 L C 0.672 177.555 176.870 0.022 0.000 1.005 92 L CA -0.625 54.152 54.840 -0.104 0.000 0.818 92 L CB 1.901 43.834 42.059 -0.209 0.000 1.259 92 L HN 0.228 nan 8.230 nan 0.000 0.418 93 S N 0.976 116.714 115.700 0.063 0.000 2.561 93 S HA -0.086 4.383 4.470 -0.000 0.000 0.294 93 S C 0.682 175.389 174.600 0.178 0.000 1.294 93 S CA -0.223 58.036 58.200 0.099 0.000 1.055 93 S CB 0.312 63.565 63.200 0.090 0.000 0.819 93 S HN 0.598 nan 8.310 nan 0.000 0.503 94 D N 1.783 122.264 120.400 0.135 0.000 2.347 94 D HA 0.028 4.668 4.640 -0.000 0.000 0.213 94 D C 0.755 177.159 176.300 0.173 0.000 0.985 94 D CA 0.395 54.508 54.000 0.189 0.000 0.879 94 D CB -0.127 40.765 40.800 0.154 0.000 0.919 94 D HN 0.858 nan 8.370 nan 0.000 0.526 95 E N 2.032 122.265 120.200 0.055 0.000 2.437 95 E HA 0.074 4.424 4.350 -0.000 0.000 0.263 95 E C -2.246 174.137 176.600 -0.361 0.000 1.030 95 E CA -1.148 55.194 56.400 -0.097 0.000 0.934 95 E CB 0.082 29.733 29.700 -0.081 0.000 0.943 95 E HN 0.020 nan 8.360 nan 0.000 0.444 96 P HA 0.210 nan 4.420 nan 0.000 0.279 96 P C -0.823 175.975 177.300 -0.837 0.000 1.252 96 P CA -0.521 61.856 63.100 -1.205 0.000 0.811 96 P CB 0.793 31.447 31.700 -1.745 0.000 1.035 97 I N 1.464 121.450 120.570 -0.974 0.000 2.428 97 I HA 0.296 4.466 4.170 -0.000 0.000 0.296 97 I C 0.474 176.113 176.117 -0.797 0.000 0.985 97 I CA -0.153 60.651 61.300 -0.826 0.000 1.260 97 I CB 0.765 38.173 38.000 -0.987 0.000 1.389 97 I HN 0.381 nan 8.210 nan 0.000 0.484 98 c N 4.340 122.565 118.600 -0.625 0.000 2.971 98 c HA 0.665 5.234 4.570 -0.000 0.000 0.310 98 c C -0.796 173.147 174.090 -0.246 0.000 1.285 98 c CA -0.795 55.177 56.329 -0.595 0.000 1.593 98 c CB 1.543 43.549 42.510 -0.840 0.000 2.076 98 c HN 0.477 nan 8.230 nan 0.000 0.472 99 F N 1.142 121.125 119.950 0.056 0.000 2.540 99 F HA 0.662 5.189 4.527 -0.000 0.000 0.317 99 F C 0.225 176.292 175.800 0.446 0.000 1.104 99 F CA -0.600 57.561 58.000 0.268 0.000 0.913 99 F CB 1.632 40.709 39.000 0.128 0.000 1.170 99 F HN 0.450 nan 8.300 nan 0.000 0.450 100 V N 0.168 120.328 119.914 0.409 0.000 2.815 100 V HA 0.993 5.113 4.120 -0.000 0.000 0.314 100 V C -0.517 175.670 176.094 0.154 0.000 1.064 100 V CA -1.126 61.249 62.300 0.126 0.000 0.952 100 V CB 1.327 32.972 31.823 -0.297 0.000 1.020 100 V HN 0.939 nan 8.190 nan 0.000 0.439 101 A N 2.580 125.429 122.820 0.047 0.000 2.340 101 A HA 0.872 5.192 4.320 -0.000 0.000 0.331 101 A C -0.336 177.271 177.584 0.039 0.000 1.140 101 A CA -0.585 51.513 52.037 0.102 0.000 0.801 101 A CB 1.235 20.249 19.000 0.025 0.000 1.234 101 A HN 1.260 nan 8.150 nan 0.000 0.469 102 E N 0.892 121.157 120.200 0.108 0.000 2.158 102 E HA 0.513 4.863 4.350 -0.000 0.000 0.271 102 E C -0.233 176.360 176.600 -0.013 0.000 0.911 102 E CA -0.518 55.907 56.400 0.041 0.000 0.767 102 E CB 1.578 31.371 29.700 0.155 0.000 1.120 102 E HN 0.194 nan 8.360 nan 0.000 0.405 103 S N 2.458 118.044 115.700 -0.189 0.000 2.603 103 S HA 0.065 4.535 4.470 -0.000 0.000 0.229 103 S C 0.388 174.797 174.600 -0.318 0.000 0.972 103 S CA 0.189 58.226 58.200 -0.272 0.000 0.935 103 S CB -0.516 62.455 63.200 -0.382 0.000 0.769 103 S HN 0.538 nan 8.310 nan 0.000 0.536 104 F N 0.877 120.731 119.950 -0.160 0.000 2.092 104 F HA 0.057 4.583 4.527 -0.000 0.000 0.286 104 F C 2.469 178.049 175.800 -0.367 0.000 1.116 104 F CA 0.810 58.611 58.000 -0.332 0.000 1.185 104 F CB -0.077 38.626 39.000 -0.494 0.000 1.034 104 F HN 0.269 nan 8.300 nan 0.000 0.479 105 H N -0.505 118.707 119.070 0.238 0.000 2.622 105 H HA 0.246 4.802 4.556 -0.000 0.000 0.269 105 H C 0.058 175.449 175.328 0.106 0.000 0.977 105 H CA 0.460 56.589 56.048 0.135 0.000 1.179 105 H CB -0.167 29.660 29.762 0.109 0.000 1.458 105 H HN 0.401 nan 8.280 nan 0.000 0.531 106 N N 0.705 119.522 118.700 0.196 0.000 2.901 106 N HA -0.127 4.613 4.740 -0.000 0.000 0.248 106 N C -0.672 175.003 175.510 0.275 0.000 1.044 106 N CA 0.060 53.228 53.050 0.197 0.000 0.847 106 N CB -0.424 38.154 38.487 0.152 0.000 1.127 106 N HN 0.109 nan 8.380 nan 0.000 0.562 107 K N 0.632 121.193 120.400 0.268 0.000 2.237 107 K HA 0.198 4.518 4.320 -0.000 0.000 0.270 107 K C 0.147 177.040 176.600 0.487 0.000 1.015 107 K CA 0.248 56.687 56.287 0.253 0.000 0.949 107 K CB 0.457 33.083 32.500 0.209 0.000 0.976 107 K HN 0.095 nan 8.250 nan 0.000 0.472 108 W N 2.597 124.016 121.300 0.198 0.000 2.433 108 W HA 0.470 5.130 4.660 -0.000 0.000 0.315 108 W C 0.170 176.908 176.519 0.364 0.000 1.087 108 W CA -0.883 56.644 57.345 0.303 0.000 1.205 108 W CB -0.065 29.583 29.460 0.312 0.000 1.288 108 W HN 0.299 nan 8.180 nan 0.000 0.504 109 I N 2.634 123.539 120.570 0.558 0.000 2.545 109 I HA 0.188 4.358 4.170 -0.000 0.000 0.292 109 I C -0.149 176.003 176.117 0.058 0.000 1.040 109 I CA -1.421 60.078 61.300 0.330 0.000 1.068 109 I CB 1.756 39.965 38.000 0.348 0.000 1.251 109 I HN 0.156 nan 8.210 nan 0.000 0.424 110 Q N 4.336 123.982 119.800 -0.257 0.000 2.392 110 Q HA 0.242 4.582 4.340 -0.000 0.000 0.262 110 Q C -1.156 174.758 176.000 -0.142 0.000 1.003 110 Q CA 0.615 56.052 55.803 -0.609 0.000 0.888 110 Q CB 1.178 29.623 28.738 -0.488 0.000 1.260 110 Q HN 0.497 nan 8.270 nan 0.000 0.435 111 W N 0.428 121.574 121.300 -0.256 0.000 3.363 111 W HA 0.190 4.850 4.660 -0.000 0.000 0.306 111 W C -1.012 175.515 176.519 0.014 0.000 1.253 111 W CA -0.633 56.677 57.345 -0.058 0.000 1.195 111 W CB 1.779 31.235 29.460 -0.008 0.000 1.366 111 W HN 0.439 nan 8.180 nan 0.000 0.551 112 T N 3.590 118.231 114.554 0.146 0.000 2.871 112 T HA 0.013 4.363 4.350 -0.000 0.000 0.296 112 T C 1.193 176.113 174.700 0.367 0.000 0.998 112 T CA 0.270 62.461 62.100 0.152 0.000 1.162 112 T CB 0.661 69.586 68.868 0.095 0.000 0.947 112 T HN 0.452 nan 8.240 nan 0.000 0.536 113 c N 2.565 121.209 118.600 0.073 0.000 2.462 113 c HA -0.073 4.497 4.570 -0.000 0.000 0.278 113 c C 2.045 176.201 174.090 0.109 0.000 1.253 113 c CA 0.117 56.414 56.329 -0.053 0.000 1.713 113 c CB -0.994 41.347 42.510 -0.281 0.000 2.049 113 c HN 0.932 nan 8.230 nan 0.000 0.477 114 N N 1.310 120.066 118.700 0.093 0.000 3.210 114 N HA 0.143 4.883 4.740 -0.000 0.000 0.314 114 N C -0.481 175.141 175.510 0.186 0.000 1.291 114 N CA 0.575 53.694 53.050 0.116 0.000 1.202 114 N CB -0.207 38.319 38.487 0.064 0.000 1.475 114 N HN 0.413 nan 8.380 nan 0.000 0.554 115 R N 0.583 121.271 120.500 0.313 0.000 2.522 115 R HA 0.279 4.619 4.340 -0.000 0.000 0.283 115 R C -0.759 175.758 176.300 0.362 0.000 1.074 115 R CA -0.527 55.762 56.100 0.316 0.000 0.925 115 R CB 1.517 32.059 30.300 0.404 0.000 1.205 115 R HN 0.204 nan 8.270 nan 0.000 0.436 116 K N 3.109 123.642 120.400 0.222 0.000 2.412 116 K HA 0.255 4.575 4.320 -0.000 0.000 0.281 116 K C -0.257 176.374 176.600 0.052 0.000 1.027 116 K CA -0.032 56.374 56.287 0.200 0.000 0.989 116 K CB 0.569 33.139 32.500 0.117 0.000 0.935 116 K HN 0.176 nan 8.250 nan 0.000 0.475 117 K N 1.363 121.785 120.400 0.036 0.000 2.523 117 K HA 0.238 4.558 4.320 -0.000 0.000 0.257 117 K C -0.717 175.804 176.600 -0.132 0.000 0.932 117 K CA -0.650 55.421 56.287 -0.359 0.000 0.812 117 K CB 2.201 33.988 32.500 -1.189 0.000 1.326 117 K HN 0.464 nan 8.250 nan 0.000 0.433 118 S N 1.825 117.407 115.700 -0.197 0.000 2.573 118 S HA 0.419 4.888 4.470 -0.000 0.000 0.277 118 S C 0.085 174.648 174.600 -0.061 0.000 1.346 118 S CA -0.137 57.959 58.200 -0.174 0.000 1.034 118 S CB -0.034 63.013 63.200 -0.256 0.000 0.879 118 S HN 0.426 nan 8.310 nan 0.000 0.528 119 F N -0.972 118.974 119.950 -0.007 0.000 2.922 119 F HA 0.912 5.439 4.527 -0.000 0.000 0.345 119 F C -0.973 174.890 175.800 0.105 0.000 1.209 119 F CA -1.313 56.729 58.000 0.070 0.000 1.018 119 F CB 0.674 39.773 39.000 0.165 0.000 1.472 119 F HN 0.235 nan 8.300 nan 0.000 0.521 120 V N 0.554 120.716 119.914 0.414 0.000 2.733 120 V HA 0.432 4.552 4.120 -0.000 0.000 0.306 120 V C -0.897 175.452 176.094 0.424 0.000 1.084 120 V CA -0.847 61.632 62.300 0.299 0.000 0.905 120 V CB 1.436 33.348 31.823 0.149 0.000 1.010 120 V HN 1.090 nan 8.190 nan 0.000 0.424 121 c N 3.739 122.609 118.600 0.451 0.000 2.358 121 c HA 0.831 5.401 4.570 -0.000 0.000 0.354 121 c C 0.031 174.412 174.090 0.485 0.000 1.183 121 c CA -0.647 55.967 56.329 0.474 0.000 2.150 121 c CB 1.373 44.241 42.510 0.598 0.000 2.361 121 c HN 0.956 nan 8.230 nan 0.000 0.535 122 K N 1.473 122.171 120.400 0.496 0.000 2.550 122 K HA 0.545 4.865 4.320 -0.000 0.000 0.252 122 K C -1.879 174.938 176.600 0.360 0.000 0.943 122 K CA -0.363 56.145 56.287 0.368 0.000 0.806 122 K CB 1.643 34.318 32.500 0.292 0.000 1.289 122 K HN 0.845 nan 8.250 nan 0.000 0.435 123 Y N 0.273 120.680 120.300 0.178 0.000 2.615 123 Y HA 0.580 5.130 4.550 -0.000 0.000 0.341 123 Y C -1.616 174.354 175.900 0.116 0.000 1.089 123 Y CA -1.232 56.930 58.100 0.103 0.000 1.049 123 Y CB 1.421 39.849 38.460 -0.052 0.000 1.296 123 Y HN 0.548 nan 8.280 nan 0.000 0.470 124 R N 2.539 123.222 120.500 0.305 0.000 2.393 124 R HA 0.675 5.015 4.340 -0.000 0.000 0.310 124 R C -0.910 175.457 176.300 0.111 0.000 0.968 124 R CA -0.708 55.420 56.100 0.047 0.000 0.867 124 R CB 1.483 31.787 30.300 0.007 0.000 1.124 124 R HN 0.795 nan 8.270 nan 0.000 0.450 125 V N 0.000 119.888 119.914 -0.044 0.000 2.409 125 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 125 V CA 0.000 62.325 62.300 0.041 0.000 1.235 125 V CB 0.000 31.799 31.823 -0.041 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556