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 1uw9_1_W DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFAEADKA DATA SEQUENCE YVSNESAIRF GSVSCLYYDN RYWTMWKLPM FGCRDPMQVL REIVACTKAF DATA SEQUENCE PDAYVRLVAF DNQKQVQIMG FLVQRPKSAR DWQPANKRSV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 M N 2.957 122.596 119.600 0.065 0.000 2.423 2 M HA 0.611 5.091 4.480 0.000 0.000 0.335 2 M C -0.524 175.841 176.300 0.109 0.000 1.177 2 M CA -0.835 54.512 55.300 0.078 0.000 1.038 2 M CB 1.767 34.421 32.600 0.090 0.000 1.641 2 M HN 0.393 nan 8.290 nan 0.000 0.455 3 V N 2.269 122.241 119.914 0.097 0.000 2.370 3 V HA 0.254 4.374 4.120 0.000 0.000 0.283 3 V C -0.404 175.786 176.094 0.159 0.000 1.023 3 V CA -0.843 61.530 62.300 0.121 0.000 0.857 3 V CB 1.583 33.448 31.823 0.069 0.000 0.985 3 V HN 0.804 nan 8.190 nan 0.000 0.443 4 W N 4.440 125.752 121.300 0.020 0.000 2.381 4 W HA 0.111 4.771 4.660 0.000 0.000 0.321 4 W C 0.558 177.088 176.519 0.017 0.000 1.407 4 W CA 0.167 57.528 57.345 0.027 0.000 1.274 4 W CB 1.097 30.582 29.460 0.042 0.000 1.310 4 W HN 0.598 nan 8.180 nan 0.000 0.551 5 T N 8.000 122.367 114.554 -0.313 0.000 2.870 5 T HA 0.114 4.464 4.350 0.000 0.000 0.300 5 T C -1.014 173.614 174.700 -0.121 0.000 0.989 5 T CA -1.295 60.690 62.100 -0.192 0.000 1.139 5 T CB 1.283 70.015 68.868 -0.227 0.000 0.920 5 T HN 0.379 nan 8.240 nan 0.000 0.537 6 P HA 0.166 nan 4.420 nan 0.000 0.251 6 P C -0.248 177.042 177.300 -0.017 0.000 1.223 6 P CA 0.113 63.226 63.100 0.022 0.000 0.796 6 P CB 0.237 31.961 31.700 0.040 0.000 1.068 7 V N 0.471 120.355 119.914 -0.050 0.000 2.815 7 V HA 0.311 4.431 4.120 0.000 0.000 0.314 7 V C 0.304 176.349 176.094 -0.081 0.000 1.064 7 V CA -1.009 61.261 62.300 -0.051 0.000 0.952 7 V CB 1.880 33.675 31.823 -0.048 0.000 1.020 7 V HN -0.068 nan 8.190 nan 0.000 0.439 8 N N 3.191 121.850 118.700 -0.069 0.000 2.402 8 N HA 0.179 4.919 4.740 0.000 0.000 0.252 8 N C -0.247 175.248 175.510 -0.024 0.000 1.118 8 N CA 0.200 53.232 53.050 -0.029 0.000 0.945 8 N CB 0.508 38.989 38.487 -0.011 0.000 1.147 8 N HN 0.782 nan 8.380 nan 0.000 0.495 9 N N 2.080 120.771 118.700 -0.016 0.000 2.571 9 N HA 0.027 4.767 4.740 0.000 0.000 0.298 9 N C -0.666 174.874 175.510 0.050 0.000 1.671 9 N CA -0.363 52.677 53.050 -0.017 0.000 0.900 9 N CB 0.415 38.830 38.487 -0.119 0.000 1.365 9 N HN 0.206 nan 8.380 nan 0.000 0.493 10 K N 0.993 121.443 120.400 0.082 0.000 2.436 10 K HA 0.102 4.422 4.320 0.000 0.000 0.275 10 K C 0.315 177.028 176.600 0.189 0.000 0.999 10 K CA 0.323 56.636 56.287 0.043 0.000 0.980 10 K CB 0.881 33.329 32.500 -0.087 0.000 0.919 10 K HN 0.251 nan 8.250 nan 0.000 0.484 11 M N 1.261 120.945 119.600 0.141 0.000 2.849 11 M HA 0.388 4.868 4.480 0.000 0.000 0.299 11 M C -0.110 176.333 176.300 0.238 0.000 1.223 11 M CA -0.562 54.854 55.300 0.192 0.000 0.856 11 M CB 0.471 33.152 32.600 0.134 0.000 1.680 11 M HN 0.498 nan 8.290 nan 0.000 0.506 12 F N 0.596 120.648 119.950 0.171 0.000 2.505 12 F HA 0.197 4.724 4.527 0.000 0.000 0.383 12 F C 0.273 176.119 175.800 0.076 0.000 1.509 12 F CA -0.039 58.038 58.000 0.128 0.000 1.101 12 F CB 0.457 39.525 39.000 0.114 0.000 1.367 12 F HN 0.547 nan 8.300 nan 0.000 0.523 13 E N -0.968 119.326 120.200 0.157 0.000 3.365 13 E HA -0.257 4.093 4.350 0.000 0.000 0.286 13 E C 0.030 176.696 176.600 0.110 0.000 1.466 13 E CA 1.235 57.687 56.400 0.086 0.000 1.995 13 E CB -1.078 28.609 29.700 -0.022 0.000 1.981 13 E HN 0.192 nan 8.360 nan 0.000 0.495 14 T N 1.058 115.596 114.554 -0.027 0.000 2.871 14 T HA 0.216 4.566 4.350 0.000 0.000 0.296 14 T C 0.915 175.549 174.700 -0.109 0.000 0.998 14 T CA 1.256 63.228 62.100 -0.212 0.000 1.162 14 T CB -0.579 68.009 68.868 -0.466 0.000 0.947 14 T HN 0.443 nan 8.240 nan 0.000 0.536 15 F N 0.562 120.586 119.950 0.123 0.000 2.544 15 F HA -0.297 4.230 4.527 0.000 0.000 0.389 15 F C 1.926 177.813 175.800 0.144 0.000 0.588 15 F CA 0.224 58.274 58.000 0.083 0.000 1.461 15 F CB -1.965 37.008 39.000 -0.045 0.000 1.995 15 F HN 0.545 nan 8.300 nan 0.000 0.282 16 S N -1.053 114.866 115.700 0.366 0.000 2.515 16 S HA -0.084 4.386 4.470 0.000 0.000 0.231 16 S C 0.932 175.649 174.600 0.196 0.000 0.987 16 S CA 0.799 59.167 58.200 0.281 0.000 0.936 16 S CB -0.222 63.148 63.200 0.283 0.000 0.766 16 S HN 0.472 nan 8.310 nan 0.000 0.528 17 Y N 1.033 121.460 120.300 0.211 0.000 2.466 17 Y HA 0.371 4.921 4.550 0.000 0.000 0.272 17 Y C 0.643 176.651 175.900 0.179 0.000 1.169 17 Y CA -0.220 58.007 58.100 0.212 0.000 1.285 17 Y CB -0.112 38.453 38.460 0.174 0.000 1.078 17 Y HN 0.136 nan 8.280 nan 0.000 0.523 18 L N 0.441 121.822 121.223 0.263 0.000 2.387 18 L HA 0.396 4.736 4.340 0.000 0.000 0.266 18 L C -2.044 174.894 176.870 0.113 0.000 1.059 18 L CA -2.295 52.638 54.840 0.156 0.000 0.801 18 L CB 0.451 42.561 42.059 0.085 0.000 1.223 18 L HN -0.154 nan 8.230 nan 0.000 0.456 19 P HA 0.103 nan 4.420 nan 0.000 0.268 19 P C -2.470 174.855 177.300 0.042 0.000 1.208 19 P CA -0.745 62.392 63.100 0.062 0.000 0.777 19 P CB -0.326 31.396 31.700 0.036 0.000 0.875 20 P HA 0.001 nan 4.420 nan 0.000 0.264 20 P C -0.356 176.938 177.300 -0.010 0.000 1.183 20 P CA 0.469 63.588 63.100 0.032 0.000 0.763 20 P CB 0.211 31.942 31.700 0.051 0.000 0.807 21 L N 2.573 123.775 121.223 -0.036 0.000 2.410 21 L HA 0.133 4.473 4.340 0.000 0.000 0.273 21 L C 1.462 178.305 176.870 -0.046 0.000 1.152 21 L CA -0.251 54.538 54.840 -0.084 0.000 0.855 21 L CB 0.017 41.989 42.059 -0.143 0.000 1.129 21 L HN 0.473 nan 8.230 nan 0.000 0.463 22 T N -1.917 112.604 114.554 -0.054 0.000 2.766 22 T HA 0.038 4.388 4.350 0.000 0.000 0.295 22 T C 0.845 175.530 174.700 -0.025 0.000 1.024 22 T CA -0.777 61.304 62.100 -0.032 0.000 1.018 22 T CB 1.029 69.876 68.868 -0.034 0.000 1.002 22 T HN 0.502 nan 8.240 nan 0.000 0.532 23 D N 0.023 120.416 120.400 -0.011 0.000 2.123 23 D HA -0.119 4.521 4.640 0.000 0.000 0.196 23 D C 1.861 178.159 176.300 -0.003 0.000 0.992 23 D CA 1.467 55.467 54.000 -0.000 0.000 0.833 23 D CB -0.268 40.532 40.800 -0.000 0.000 0.954 23 D HN 0.880 nan 8.370 nan 0.000 0.455 24 E N 0.370 120.561 120.200 -0.015 0.000 2.110 24 E HA -0.207 4.143 4.350 0.000 0.000 0.193 24 E C 1.954 178.531 176.600 -0.038 0.000 0.988 24 E CA 0.949 57.336 56.400 -0.021 0.000 0.804 24 E CB 0.123 29.808 29.700 -0.025 0.000 0.745 24 E HN 0.325 nan 8.360 nan 0.000 0.458 25 Q N -0.072 119.688 119.800 -0.066 0.000 2.123 25 Q HA -0.106 4.234 4.340 0.000 0.000 0.199 25 Q C 2.276 178.201 176.000 -0.126 0.000 0.966 25 Q CA 1.139 56.867 55.803 -0.126 0.000 0.845 25 Q CB 0.044 28.677 28.738 -0.174 0.000 0.907 25 Q HN 0.392 nan 8.270 nan 0.000 0.439 26 I N 0.521 121.061 120.570 -0.050 0.000 2.202 26 I HA -0.264 3.906 4.170 0.000 0.000 0.242 26 I C 2.416 178.596 176.117 0.105 0.000 1.091 26 I CA 0.935 62.273 61.300 0.064 0.000 1.368 26 I CB -0.388 37.695 38.000 0.138 0.000 1.058 26 I HN 0.151 nan 8.210 nan 0.000 0.410 27 A N 0.781 123.637 122.820 0.059 0.000 1.940 27 A HA -0.225 4.095 4.320 0.000 0.000 0.219 27 A C 2.518 180.139 177.584 0.062 0.000 1.176 27 A CA 2.028 54.101 52.037 0.061 0.000 0.631 27 A CB -0.861 18.160 19.000 0.034 0.000 0.814 27 A HN 0.456 nan 8.150 nan 0.000 0.446 28 A N -1.351 121.484 122.820 0.026 0.000 1.933 28 A HA -0.157 4.163 4.320 0.000 0.000 0.218 28 A C 2.109 179.736 177.584 0.071 0.000 1.175 28 A CA 1.616 53.665 52.037 0.021 0.000 0.628 28 A CB -0.395 18.581 19.000 -0.040 0.000 0.814 28 A HN 0.494 nan 8.150 nan 0.000 0.444 29 Q N -0.267 119.579 119.800 0.076 0.000 2.119 29 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 29 Q C 2.323 178.519 176.000 0.326 0.000 0.972 29 Q CA 1.527 57.453 55.803 0.205 0.000 0.847 29 Q CB -0.812 28.041 28.738 0.192 0.000 0.903 29 Q HN 0.488 nan 8.270 nan 0.000 0.433 30 V N 1.894 121.961 119.914 0.255 0.000 2.343 30 V HA -0.228 3.893 4.120 0.000 0.000 0.247 30 V C 1.722 177.915 176.094 0.165 0.000 1.051 30 V CA 1.895 64.318 62.300 0.205 0.000 1.036 30 V CB -0.547 31.363 31.823 0.146 0.000 0.654 30 V HN 0.232 nan 8.190 nan 0.000 0.451 31 D N -0.952 119.534 120.400 0.142 0.000 2.149 31 D HA -0.208 4.432 4.640 0.000 0.000 0.198 31 D C 1.942 178.325 176.300 0.139 0.000 0.990 31 D CA 1.420 55.485 54.000 0.109 0.000 0.839 31 D CB -0.289 40.564 40.800 0.087 0.000 0.948 31 D HN 0.533 nan 8.370 nan 0.000 0.460 32 Y N 1.384 121.719 120.300 0.059 0.000 2.128 32 Y HA -0.173 4.377 4.550 0.000 0.000 0.284 32 Y C 2.239 178.159 175.900 0.034 0.000 1.154 32 Y CA 1.002 59.136 58.100 0.058 0.000 1.149 32 Y CB -0.497 38.053 38.460 0.150 0.000 0.976 32 Y HN -0.071 nan 8.280 nan 0.000 0.505 33 I N -1.342 119.338 120.570 0.184 0.000 2.127 33 I HA -0.359 3.811 4.170 0.000 0.000 0.241 33 I C 2.259 178.334 176.117 -0.071 0.000 1.075 33 I CA 1.591 62.986 61.300 0.159 0.000 1.334 33 I CB -0.717 37.429 38.000 0.244 0.000 1.040 33 I HN 0.033 nan 8.210 nan 0.000 0.405 34 V N 0.934 120.829 119.914 -0.031 0.000 2.307 34 V HA -0.272 3.848 4.120 0.000 0.000 0.245 34 V C 2.722 178.722 176.094 -0.157 0.000 1.045 34 V CA 1.898 64.162 62.300 -0.061 0.000 1.024 34 V CB -1.054 30.766 31.823 -0.006 0.000 0.651 34 V HN 0.509 nan 8.190 nan 0.000 0.449 35 A N 0.248 122.963 122.820 -0.175 0.000 1.986 35 A HA -0.247 4.073 4.320 0.000 0.000 0.220 35 A C 1.949 179.305 177.584 -0.379 0.000 1.171 35 A CA 2.124 54.032 52.037 -0.214 0.000 0.640 35 A CB -0.571 18.339 19.000 -0.151 0.000 0.811 35 A HN 0.636 nan 8.150 nan 0.000 0.451 36 N N -1.156 117.136 118.700 -0.679 0.000 2.336 36 N HA 0.124 4.864 4.740 0.000 0.000 0.189 36 N C 1.021 176.005 175.510 -0.876 0.000 1.113 36 N CA 0.864 53.290 53.050 -1.041 0.000 0.858 36 N CB 0.366 37.544 38.487 -2.182 0.000 0.970 36 N HN 0.626 nan 8.380 nan 0.000 0.471 37 G N 0.805 109.308 108.800 -0.495 0.000 2.176 37 G HA2 -0.209 3.751 3.960 0.000 0.000 0.252 37 G HA3 -0.209 3.751 3.960 0.000 0.000 0.252 37 G C -0.224 174.634 174.900 -0.070 0.000 1.024 37 G CA -0.163 44.803 45.100 -0.224 0.000 0.755 37 G HN 0.212 nan 8.290 nan 0.000 0.507 38 W N -0.616 120.679 121.300 -0.009 0.000 2.183 38 W HA 0.668 5.328 4.660 0.000 0.000 0.348 38 W C 0.765 177.306 176.519 0.036 0.000 1.257 38 W CA -1.614 55.740 57.345 0.016 0.000 1.324 38 W CB 0.229 29.677 29.460 -0.020 0.000 1.144 38 W HN 0.062 nan 8.180 nan 0.000 0.622 39 I N 4.130 124.893 120.570 0.322 0.000 2.291 39 I HA 0.141 4.311 4.170 0.000 0.000 0.290 39 I C -1.950 174.221 176.117 0.091 0.000 1.050 39 I CA -1.878 59.536 61.300 0.191 0.000 1.245 39 I CB 0.507 38.645 38.000 0.230 0.000 1.405 39 I HN -0.186 nan 8.210 nan 0.000 0.478 40 P HA 0.154 nan 4.420 nan 0.000 0.275 40 P C -0.751 176.533 177.300 -0.028 0.000 1.228 40 P CA -0.393 62.703 63.100 -0.008 0.000 0.786 40 P CB 1.021 32.738 31.700 0.028 0.000 0.927 41 C N 3.304 122.568 119.300 -0.059 0.000 3.171 41 C HA 0.598 5.058 4.460 0.000 0.000 0.336 41 C C -1.447 173.562 174.990 0.031 0.000 1.198 41 C CA -0.515 58.521 59.018 0.030 0.000 1.319 41 C CB 0.326 28.151 27.740 0.142 0.000 1.682 41 C HN 0.456 nan 8.230 nan 0.000 0.497 42 L N 3.683 125.000 121.223 0.158 0.000 2.334 42 L HA 0.705 5.045 4.340 0.000 0.000 0.273 42 L C -0.176 176.873 176.870 0.299 0.000 1.013 42 L CA -0.162 54.780 54.840 0.171 0.000 0.816 42 L CB 1.707 43.857 42.059 0.151 0.000 1.278 42 L HN 0.669 nan 8.230 nan 0.000 0.431 43 E N 2.126 122.498 120.200 0.286 0.000 2.343 43 E HA 0.641 4.992 4.350 0.000 0.000 0.270 43 E C -1.592 175.342 176.600 0.556 0.000 0.895 43 E CA -0.655 55.973 56.400 0.380 0.000 0.767 43 E CB 2.979 32.846 29.700 0.279 0.000 1.248 43 E HN 0.382 nan 8.360 nan 0.000 0.440 44 F N -0.675 119.441 119.950 0.277 0.000 2.662 44 F HA 0.914 5.441 4.527 0.000 0.000 0.312 44 F C -1.487 174.111 175.800 -0.337 0.000 1.113 44 F CA -1.032 56.969 58.000 0.002 0.000 0.951 44 F CB 1.461 40.363 39.000 -0.163 0.000 1.344 44 F HN 0.513 nan 8.300 nan 0.000 0.462 45 A N 1.176 123.633 122.820 -0.605 0.000 2.566 45 A HA 0.565 4.885 4.320 0.000 0.000 0.297 45 A C -1.132 176.224 177.584 -0.379 0.000 1.059 45 A CA -0.777 50.797 52.037 -0.772 0.000 0.691 45 A CB 1.277 19.332 19.000 -1.575 0.000 1.282 45 A HN 1.024 nan 8.150 nan 0.000 0.401 46 E N 1.518 121.590 120.200 -0.213 0.000 2.408 46 E HA 0.474 4.824 4.350 0.000 0.000 0.259 46 E C 1.151 177.733 176.600 -0.030 0.000 1.110 46 E CA -0.085 56.281 56.400 -0.056 0.000 0.929 46 E CB 0.917 30.612 29.700 -0.008 0.000 0.971 46 E HN 0.956 nan 8.360 nan 0.000 0.438 47 A N 2.875 125.759 122.820 0.106 0.000 1.927 47 A HA -0.288 4.032 4.320 0.000 0.000 0.220 47 A C 1.608 179.241 177.584 0.082 0.000 1.185 47 A CA 2.156 54.321 52.037 0.212 0.000 0.639 47 A CB -0.777 18.368 19.000 0.242 0.000 0.820 47 A HN 0.773 nan 8.150 nan 0.000 0.451 48 D N -0.565 119.865 120.400 0.051 0.000 2.263 48 D HA -0.056 4.584 4.640 0.000 0.000 0.208 48 D C 1.138 177.440 176.300 0.003 0.000 0.971 48 D CA 0.916 54.940 54.000 0.041 0.000 0.867 48 D CB 0.006 40.829 40.800 0.039 0.000 0.929 48 D HN 0.345 nan 8.370 nan 0.000 0.492 49 K N -0.152 120.204 120.400 -0.074 0.000 2.455 49 K HA 0.347 4.667 4.320 0.000 0.000 0.206 49 K C 1.065 177.546 176.600 -0.198 0.000 1.027 49 K CA -0.113 56.108 56.287 -0.111 0.000 1.113 49 K CB 1.294 33.703 32.500 -0.152 0.000 0.850 49 K HN -0.031 nan 8.250 nan 0.000 0.503 50 A N 0.046 122.718 122.820 -0.247 0.000 1.911 50 A HA 0.087 4.407 4.320 0.000 0.000 0.212 50 A C 0.398 177.847 177.584 -0.224 0.000 1.189 50 A CA 0.730 52.527 52.037 -0.400 0.000 0.639 50 A CB -0.035 18.427 19.000 -0.898 0.000 0.839 50 A HN 0.190 nan 8.150 nan 0.000 0.449 51 Y N -1.563 118.716 120.300 -0.034 0.000 2.420 51 Y HA 0.463 5.013 4.550 0.000 0.000 0.334 51 Y C 0.518 176.393 175.900 -0.042 0.000 1.094 51 Y CA -1.036 57.006 58.100 -0.096 0.000 1.126 51 Y CB 1.352 39.731 38.460 -0.134 0.000 1.217 51 Y HN -0.092 nan 8.280 nan 0.000 0.462 52 V N 3.661 123.632 119.914 0.095 0.000 2.681 52 V HA -0.004 4.116 4.120 0.000 0.000 0.306 52 V C 0.141 176.279 176.094 0.073 0.000 1.077 52 V CA 1.046 63.361 62.300 0.025 0.000 1.224 52 V CB -0.078 31.659 31.823 -0.144 0.000 0.879 52 V HN 0.923 nan 8.190 nan 0.000 0.494 53 S N 4.464 120.232 115.700 0.113 0.000 2.794 53 S HA 0.566 5.036 4.470 0.000 0.000 0.299 53 S C -0.136 174.567 174.600 0.172 0.000 1.179 53 S CA -0.803 57.471 58.200 0.124 0.000 0.838 53 S CB 1.934 65.192 63.200 0.098 0.000 1.206 53 S HN 0.580 nan 8.310 nan 0.000 0.523 54 N N 0.460 119.240 118.700 0.133 0.000 2.160 54 N HA 0.094 4.834 4.740 0.000 0.000 0.226 54 N C 1.231 176.766 175.510 0.042 0.000 1.256 54 N CA 0.297 53.421 53.050 0.124 0.000 0.890 54 N CB 0.306 38.849 38.487 0.094 0.000 1.116 54 N HN 0.810 nan 8.380 nan 0.000 0.517 55 E N 0.796 121.019 120.200 0.039 0.000 2.160 55 E HA -0.091 4.259 4.350 0.000 0.000 0.195 55 E C 0.913 177.452 176.600 -0.103 0.000 0.991 55 E CA 1.140 57.530 56.400 -0.017 0.000 0.810 55 E CB -0.326 29.378 29.700 0.008 0.000 0.742 55 E HN -0.039 nan 8.360 nan 0.000 0.466 56 S N 1.199 116.833 115.700 -0.110 0.000 2.447 56 S HA 0.062 4.532 4.470 0.000 0.000 0.233 56 S C 1.999 176.083 174.600 -0.860 0.000 1.006 56 S CA 0.785 58.797 58.200 -0.312 0.000 0.957 56 S CB -0.200 62.912 63.200 -0.147 0.000 0.773 56 S HN 0.547 nan 8.310 nan 0.000 0.507 57 A N 1.298 123.603 122.820 -0.858 0.000 2.125 57 A HA 0.019 4.340 4.320 0.000 0.000 0.219 57 A C 1.879 179.101 177.584 -0.604 0.000 1.156 57 A CA 0.638 51.999 52.037 -1.127 0.000 0.671 57 A CB -0.678 18.072 19.000 -0.418 0.000 0.794 57 A HN 0.542 nan 8.150 nan 0.000 0.459 58 I N -0.764 119.582 120.570 -0.374 0.000 2.423 58 I HA -0.257 3.913 4.170 0.000 0.000 0.254 58 I C 2.135 178.151 176.117 -0.169 0.000 1.151 58 I CA 1.213 62.394 61.300 -0.199 0.000 1.421 58 I CB -0.047 37.876 38.000 -0.127 0.000 1.079 58 I HN 0.321 nan 8.210 nan 0.000 0.431 59 R N -0.450 119.894 120.500 -0.260 0.000 2.310 59 R HA 0.146 4.486 4.340 0.000 0.000 0.202 59 R C 0.108 176.491 176.300 0.138 0.000 0.933 59 R CA -0.016 56.039 56.100 -0.076 0.000 1.054 59 R CB 0.041 30.305 30.300 -0.059 0.000 0.985 59 R HN 0.244 nan 8.270 nan 0.000 0.489 60 F N -0.397 119.492 119.950 -0.101 0.000 2.399 60 F HA 0.339 4.866 4.527 0.000 0.000 0.328 60 F C 1.634 177.392 175.800 -0.071 0.000 1.084 60 F CA -1.333 56.603 58.000 -0.107 0.000 1.053 60 F CB 1.081 39.994 39.000 -0.145 0.000 1.209 60 F HN -0.007 nan 8.300 nan 0.000 0.502 61 G N 0.125 108.997 108.800 0.120 0.000 2.580 61 G HA2 0.005 3.965 3.960 0.000 0.000 0.225 61 G HA3 0.005 3.965 3.960 0.000 0.000 0.225 61 G C -0.051 174.881 174.900 0.052 0.000 1.521 61 G CA -0.483 44.647 45.100 0.051 0.000 1.068 61 G HN 0.519 nan 8.290 nan 0.000 0.564 62 S N 0.454 116.159 115.700 0.008 0.000 3.324 62 S HA 0.242 4.712 4.470 0.000 0.000 0.229 62 S C 0.729 175.313 174.600 -0.026 0.000 1.417 62 S CA -0.077 58.127 58.200 0.006 0.000 1.211 62 S CB -0.211 62.988 63.200 -0.002 0.000 1.157 62 S HN 0.820 nan 8.310 nan 0.000 0.491 63 V N -1.137 118.742 119.914 -0.057 0.000 2.991 63 V HA 0.292 4.412 4.120 0.000 0.000 0.355 63 V C 1.216 177.217 176.094 -0.155 0.000 1.384 63 V CA -0.047 62.158 62.300 -0.159 0.000 1.171 63 V CB -0.225 31.418 31.823 -0.300 0.000 1.190 63 V HN 0.502 nan 8.190 nan 0.000 0.540 64 S N -1.094 114.629 115.700 0.038 0.000 2.562 64 S HA 0.034 4.505 4.470 0.000 0.000 0.221 64 S C 0.905 175.518 174.600 0.022 0.000 0.975 64 S CA 0.304 58.595 58.200 0.151 0.000 0.918 64 S CB -0.917 62.409 63.200 0.209 0.000 0.772 64 S HN 0.626 nan 8.310 nan 0.000 0.531 65 C N 2.532 121.821 119.300 -0.019 0.000 2.409 65 C HA 0.153 4.613 4.460 0.000 0.000 0.398 65 C C 1.438 176.387 174.990 -0.068 0.000 1.507 65 C CA 0.009 59.004 59.018 -0.038 0.000 1.460 65 C CB -2.103 25.625 27.740 -0.020 0.000 2.472 65 C HN 0.822 nan 8.230 nan 0.000 0.614 66 L N 2.052 123.191 121.223 -0.139 0.000 4.001 66 L HA -0.240 4.100 4.340 0.000 0.000 0.413 66 L C -0.001 176.719 176.870 -0.250 0.000 1.185 66 L CA 0.462 55.216 54.840 -0.143 0.000 0.963 66 L CB -1.724 40.344 42.059 0.014 0.000 1.976 66 L HN 0.827 nan 8.230 nan 0.000 0.939 67 Y N 0.312 120.320 120.300 -0.487 0.000 2.328 67 Y HA 0.595 5.145 4.550 0.000 0.000 0.337 67 Y C -0.183 175.327 175.900 -0.650 0.000 1.008 67 Y CA -0.503 57.406 58.100 -0.319 0.000 1.129 67 Y CB 0.709 39.183 38.460 0.024 0.000 1.185 67 Y HN 0.014 nan 8.280 nan 0.000 0.476 68 Y N 3.414 123.366 120.300 -0.580 0.000 2.504 68 Y HA 0.289 4.839 4.550 0.000 0.000 0.344 68 Y C -0.432 175.162 175.900 -0.511 0.000 1.023 68 Y CA -1.506 56.392 58.100 -0.335 0.000 1.020 68 Y CB 1.273 39.638 38.460 -0.158 0.000 1.282 68 Y HN 0.532 nan 8.280 nan 0.000 0.454 69 D N 2.075 122.457 120.400 -0.030 0.000 2.344 69 D HA 0.105 4.745 4.640 0.000 0.000 0.244 69 D C -0.021 176.312 176.300 0.055 0.000 1.134 69 D CA 0.324 54.340 54.000 0.026 0.000 0.930 69 D CB 0.649 41.529 40.800 0.134 0.000 1.175 69 D HN 0.699 nan 8.370 nan 0.000 0.437 70 N N 0.277 119.029 118.700 0.086 0.000 2.850 70 N HA -0.188 4.552 4.740 0.000 0.000 0.249 70 N C 0.912 176.515 175.510 0.154 0.000 1.060 70 N CA 0.578 53.718 53.050 0.149 0.000 0.825 70 N CB -0.856 37.712 38.487 0.135 0.000 1.132 70 N HN 0.475 nan 8.380 nan 0.000 0.564 71 R N -0.606 119.894 120.500 -0.001 0.000 2.062 71 R HA 0.032 4.372 4.340 0.000 0.000 0.226 71 R C 0.149 176.379 176.300 -0.116 0.000 1.125 71 R CA 0.868 56.880 56.100 -0.147 0.000 0.966 71 R CB -0.083 30.048 30.300 -0.282 0.000 0.861 71 R HN 0.173 nan 8.270 nan 0.000 0.433 72 Y N -0.101 120.229 120.300 0.051 0.000 2.526 72 Y HA -0.090 4.460 4.550 0.000 0.000 0.330 72 Y C 0.398 176.468 175.900 0.284 0.000 1.156 72 Y CA -0.233 57.920 58.100 0.088 0.000 1.419 72 Y CB 0.201 38.696 38.460 0.058 0.000 1.250 72 Y HN 0.013 nan 8.280 nan 0.000 0.540 73 W N 0.360 121.713 121.300 0.088 0.000 2.941 73 W HA 0.463 5.124 4.660 0.000 0.000 0.352 73 W C -0.338 176.087 176.519 -0.157 0.000 1.368 73 W CA -1.381 55.926 57.345 -0.064 0.000 1.232 73 W CB 0.256 29.668 29.460 -0.081 0.000 1.586 73 W HN 0.134 nan 8.180 nan 0.000 0.649 74 T N 2.435 116.868 114.554 -0.203 0.000 2.806 74 T HA 0.284 4.635 4.350 0.000 0.000 0.290 74 T C 0.096 174.607 174.700 -0.315 0.000 0.966 74 T CA -0.525 61.304 62.100 -0.451 0.000 1.060 74 T CB 0.416 68.688 68.868 -0.992 0.000 0.927 74 T HN 0.207 nan 8.240 nan 0.000 0.485 75 M N 4.455 124.024 119.600 -0.051 0.000 2.217 75 M HA 0.144 4.624 4.480 0.000 0.000 0.352 75 M C -0.306 176.203 176.300 0.349 0.000 1.376 75 M CA -0.361 55.025 55.300 0.144 0.000 1.107 75 M CB 0.419 33.080 32.600 0.103 0.000 1.723 75 M HN 0.693 nan 8.290 nan 0.000 0.461 76 W N 8.861 130.358 121.300 0.328 0.000 2.437 76 W HA 0.164 4.824 4.660 0.000 0.000 0.312 76 W C -0.037 176.593 176.519 0.185 0.000 1.242 76 W CA -0.180 57.372 57.345 0.345 0.000 1.340 76 W CB 0.411 30.030 29.460 0.265 0.000 1.327 76 W HN 0.905 nan 8.180 nan 0.000 0.476 77 K N 1.905 122.083 120.400 -0.370 0.000 1.699 77 K HA -0.307 4.013 4.320 0.000 0.000 0.127 77 K C -0.282 176.275 176.600 -0.073 0.000 1.157 77 K CA 1.550 57.648 56.287 -0.316 0.000 0.341 77 K CB -1.354 30.880 32.500 -0.444 0.000 0.645 77 K HN 0.532 nan 8.250 nan 0.000 0.848 78 L N 1.038 122.241 121.223 -0.034 0.000 2.327 78 L HA 0.480 4.821 4.340 0.000 0.000 0.258 78 L C -2.442 174.398 176.870 -0.051 0.000 1.024 78 L CA -2.333 52.511 54.840 0.007 0.000 0.825 78 L CB 1.870 43.964 42.059 0.058 0.000 1.386 78 L HN 0.312 nan 8.230 nan 0.000 0.417 79 P HA 0.087 nan 4.420 nan 0.000 0.266 79 P C -0.631 176.325 177.300 -0.573 0.000 1.195 79 P CA 0.248 63.116 63.100 -0.388 0.000 0.768 79 P CB 0.318 31.592 31.700 -0.710 0.000 0.838 80 M N 2.869 122.293 119.600 -0.294 0.000 3.586 80 M HA 0.199 4.679 4.480 0.000 0.000 0.225 80 M C -0.453 175.794 176.300 -0.089 0.000 1.428 80 M CA -0.172 55.051 55.300 -0.129 0.000 1.613 80 M CB -0.891 31.705 32.600 -0.007 0.000 1.063 80 M HN 0.175 nan 8.290 nan 0.000 0.593 81 F N 0.972 120.980 119.950 0.097 0.000 2.608 81 F HA 0.267 4.794 4.527 0.000 0.000 0.380 81 F C 1.613 177.453 175.800 0.065 0.000 1.083 81 F CA 1.049 59.099 58.000 0.083 0.000 1.266 81 F CB -0.071 38.966 39.000 0.062 0.000 1.076 81 F HN 0.776 nan 8.300 nan 0.000 0.574 82 G N 0.982 109.927 108.800 0.241 0.000 2.179 82 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 82 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 82 G C 0.326 175.286 174.900 0.100 0.000 0.977 82 G CA -0.195 44.992 45.100 0.145 0.000 0.641 82 G HN 0.957 nan 8.290 nan 0.000 0.533 83 C N 1.192 120.549 119.300 0.096 0.000 2.648 83 C HA 0.650 5.110 4.460 0.000 0.000 0.415 83 C C 1.635 176.657 174.990 0.053 0.000 1.366 83 C CA 0.384 59.442 59.018 0.068 0.000 1.756 83 C CB -0.392 27.384 27.740 0.060 0.000 2.549 83 C HN 0.505 nan 8.230 nan 0.000 0.597 84 R N 2.137 122.661 120.500 0.041 0.000 2.572 84 R HA 0.220 4.560 4.340 0.000 0.000 0.370 84 R C -0.845 175.469 176.300 0.024 0.000 1.005 84 R CA -0.161 55.954 56.100 0.025 0.000 1.146 84 R CB 0.215 30.526 30.300 0.019 0.000 1.390 84 R HN 0.709 nan 8.270 nan 0.000 0.553 85 D N 0.472 120.892 120.400 0.032 0.000 2.462 85 D HA 0.218 4.858 4.640 0.000 0.000 0.245 85 D C -1.952 174.371 176.300 0.037 0.000 1.122 85 D CA -2.500 51.519 54.000 0.031 0.000 0.864 85 D CB 1.987 42.806 40.800 0.032 0.000 1.098 85 D HN -0.210 nan 8.370 nan 0.000 0.541 86 P HA -0.132 nan 4.420 nan 0.000 0.218 86 P C 1.680 179.006 177.300 0.043 0.000 1.148 86 P CA 0.926 64.054 63.100 0.046 0.000 0.822 86 P CB 0.156 31.883 31.700 0.045 0.000 0.784 87 M N -0.936 118.685 119.600 0.036 0.000 2.213 87 M HA -0.154 4.326 4.480 0.000 0.000 0.263 87 M C 2.180 178.502 176.300 0.036 0.000 1.062 87 M CA 1.564 56.883 55.300 0.032 0.000 1.105 87 M CB -1.681 30.935 32.600 0.027 0.000 1.385 87 M HN 0.103 nan 8.290 nan 0.000 0.417 88 Q N -0.217 119.608 119.800 0.041 0.000 2.084 88 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 88 Q C 2.092 178.125 176.000 0.056 0.000 0.978 88 Q CA 1.500 57.332 55.803 0.049 0.000 0.844 88 Q CB 0.130 28.899 28.738 0.051 0.000 0.898 88 Q HN 0.350 nan 8.270 nan 0.000 0.426 89 V N 0.988 120.933 119.914 0.053 0.000 2.295 89 V HA -0.289 3.831 4.120 0.000 0.000 0.246 89 V C 2.260 178.376 176.094 0.036 0.000 1.049 89 V CA 1.548 63.878 62.300 0.051 0.000 1.024 89 V CB -0.581 31.274 31.823 0.052 0.000 0.648 89 V HN 0.378 nan 8.190 nan 0.000 0.447 90 L N -0.603 120.641 121.223 0.034 0.000 2.046 90 L HA -0.175 4.165 4.340 0.000 0.000 0.208 90 L C 2.819 179.694 176.870 0.008 0.000 1.077 90 L CA 1.645 56.497 54.840 0.021 0.000 0.747 90 L CB -0.606 41.468 42.059 0.026 0.000 0.896 90 L HN 0.233 nan 8.230 nan 0.000 0.432 91 R N -0.379 120.134 120.500 0.022 0.000 2.096 91 R HA -0.135 4.205 4.340 0.000 0.000 0.235 91 R C 2.208 178.524 176.300 0.027 0.000 1.127 91 R CA 0.924 57.038 56.100 0.023 0.000 0.968 91 R CB -0.139 30.184 30.300 0.038 0.000 0.861 91 R HN 0.313 nan 8.270 nan 0.000 0.440 92 E N 0.746 120.976 120.200 0.051 0.000 2.106 92 E HA -0.116 4.235 4.350 0.000 0.000 0.192 92 E C 2.013 178.548 176.600 -0.109 0.000 0.984 92 E CA 0.851 57.298 56.400 0.079 0.000 0.806 92 E CB -0.108 29.702 29.700 0.183 0.000 0.750 92 E HN 0.359 nan 8.360 nan 0.000 0.458 93 I N 0.421 120.930 120.570 -0.101 0.000 2.163 93 I HA -0.272 3.898 4.170 0.000 0.000 0.243 93 I C 2.367 178.364 176.117 -0.200 0.000 1.085 93 I CA 0.822 62.023 61.300 -0.166 0.000 1.347 93 I CB -0.325 37.620 38.000 -0.091 0.000 1.044 93 I HN -0.059 nan 8.210 nan 0.000 0.408 94 V N 0.984 120.823 119.914 -0.125 0.000 2.287 94 V HA -0.325 3.795 4.120 0.000 0.000 0.248 94 V C 2.704 178.702 176.094 -0.160 0.000 1.053 94 V CA 2.118 64.349 62.300 -0.116 0.000 1.027 94 V CB -1.084 30.704 31.823 -0.058 0.000 0.646 94 V HN 0.519 nan 8.190 nan 0.000 0.447 95 A N -1.108 121.629 122.820 -0.139 0.000 1.902 95 A HA -0.283 4.037 4.320 0.000 0.000 0.217 95 A C 2.429 179.732 177.584 -0.469 0.000 1.181 95 A CA 2.068 54.038 52.037 -0.112 0.000 0.623 95 A CB -1.174 17.915 19.000 0.149 0.000 0.818 95 A HN 0.623 nan 8.150 nan 0.000 0.443 96 C N -0.031 118.673 119.300 -0.993 0.000 2.436 96 C HA -0.121 4.339 4.460 0.000 0.000 0.277 96 C C 3.219 177.755 174.990 -0.756 0.000 1.241 96 C CA 2.395 60.406 59.018 -1.678 0.000 1.721 96 C CB -1.438 25.334 27.740 -1.614 0.000 2.043 96 C HN 0.741 nan 8.230 nan 0.000 0.472 97 T N -1.206 113.070 114.554 -0.464 0.000 2.881 97 T HA -0.193 4.157 4.350 0.000 0.000 0.270 97 T C 1.900 176.469 174.700 -0.218 0.000 1.068 97 T CA 1.781 63.719 62.100 -0.270 0.000 1.131 97 T CB -0.521 68.227 68.868 -0.200 0.000 0.871 97 T HN 0.725 nan 8.240 nan 0.000 0.479 98 K N 1.303 121.567 120.400 -0.227 0.000 2.057 98 K HA 0.119 4.439 4.320 0.000 0.000 0.206 98 K C 2.621 179.098 176.600 -0.205 0.000 1.050 98 K CA 1.063 57.247 56.287 -0.171 0.000 0.935 98 K CB -0.506 31.919 32.500 -0.125 0.000 0.715 98 K HN 0.410 nan 8.250 nan 0.000 0.439 99 A N 0.172 122.830 122.820 -0.269 0.000 1.968 99 A HA -0.016 4.304 4.320 0.000 0.000 0.217 99 A C 0.549 177.693 177.584 -0.733 0.000 1.169 99 A CA 0.865 52.656 52.037 -0.410 0.000 0.638 99 A CB -0.066 18.788 19.000 -0.243 0.000 0.812 99 A HN 0.277 nan 8.150 nan 0.000 0.446 100 F N -0.409 119.386 119.950 -0.259 0.000 2.531 100 F HA 0.307 4.834 4.527 0.000 0.000 0.333 100 F C -1.715 173.966 175.800 -0.199 0.000 1.292 100 F CA -1.767 56.095 58.000 -0.229 0.000 1.184 100 F CB 1.568 40.352 39.000 -0.359 0.000 1.426 100 F HN 0.080 nan 8.300 nan 0.000 0.559 101 P HA -0.102 nan 4.420 nan 0.000 0.223 101 P C 0.344 177.605 177.300 -0.066 0.000 1.151 101 P CA 1.314 64.368 63.100 -0.076 0.000 0.787 101 P CB 0.454 32.105 31.700 -0.081 0.000 0.788 102 D N -0.705 119.679 120.400 -0.027 0.000 2.363 102 D HA 0.229 4.869 4.640 0.000 0.000 0.214 102 D C 0.836 177.095 176.300 -0.069 0.000 1.093 102 D CA 0.008 53.980 54.000 -0.047 0.000 0.837 102 D CB 0.536 41.333 40.800 -0.006 0.000 0.948 102 D HN 0.128 nan 8.370 nan 0.000 0.507 103 A N 0.129 122.924 122.820 -0.042 0.000 2.282 103 A HA 0.474 4.795 4.320 0.000 0.000 0.319 103 A C -0.706 176.769 177.584 -0.182 0.000 1.121 103 A CA -0.462 51.545 52.037 -0.050 0.000 0.836 103 A CB 0.562 19.594 19.000 0.054 0.000 1.146 103 A HN -0.014 nan 8.150 nan 0.000 0.494 104 Y N 0.119 120.283 120.300 -0.228 0.000 2.359 104 Y HA 0.413 4.963 4.550 0.000 0.000 0.330 104 Y C 0.260 176.083 175.900 -0.128 0.000 1.143 104 Y CA 0.525 58.468 58.100 -0.262 0.000 1.318 104 Y CB 1.135 39.348 38.460 -0.411 0.000 1.234 104 Y HN 0.314 nan 8.280 nan 0.000 0.522 105 V N 4.804 124.796 119.914 0.129 0.000 2.638 105 V HA 0.560 4.680 4.120 0.000 0.000 0.306 105 V C -0.691 175.509 176.094 0.176 0.000 1.052 105 V CA -1.170 61.243 62.300 0.188 0.000 0.885 105 V CB 1.913 33.737 31.823 0.002 0.000 0.999 105 V HN 0.777 nan 8.190 nan 0.000 0.424 106 R N 3.799 124.429 120.500 0.217 0.000 2.740 106 R HA 0.851 5.191 4.340 0.000 0.000 0.282 106 R C -1.584 174.628 176.300 -0.148 0.000 0.969 106 R CA -0.868 55.211 56.100 -0.034 0.000 0.918 106 R CB 2.255 32.477 30.300 -0.131 0.000 1.175 106 R HN 0.542 nan 8.270 nan 0.000 0.464 107 L N 3.573 124.570 121.223 -0.377 0.000 2.275 107 L HA 0.504 4.844 4.340 0.000 0.000 0.288 107 L C -0.565 176.045 176.870 -0.434 0.000 1.046 107 L CA -0.414 54.183 54.840 -0.406 0.000 0.805 107 L CB 1.682 43.412 42.059 -0.548 0.000 1.193 107 L HN 0.670 nan 8.230 nan 0.000 0.426 108 V N 2.338 122.059 119.914 -0.323 0.000 3.126 108 V HA 1.069 5.189 4.120 0.000 0.000 0.314 108 V C -0.595 175.250 176.094 -0.414 0.000 1.138 108 V CA -0.186 61.879 62.300 -0.392 0.000 1.034 108 V CB 1.479 33.013 31.823 -0.481 0.000 1.075 108 V HN 1.170 nan 8.190 nan 0.000 0.442 109 A N 1.382 123.905 122.820 -0.494 0.000 2.486 109 A HA 0.910 5.230 4.320 0.000 0.000 0.300 109 A C -1.444 175.791 177.584 -0.581 0.000 1.048 109 A CA -0.452 51.340 52.037 -0.408 0.000 0.696 109 A CB 1.423 20.393 19.000 -0.050 0.000 1.278 109 A HN 0.846 nan 8.150 nan 0.000 0.405 110 F N 1.111 121.036 119.950 -0.042 0.000 2.450 110 F HA 0.461 4.988 4.527 0.000 0.000 0.332 110 F C 0.355 176.128 175.800 -0.044 0.000 1.093 110 F CA -0.572 57.389 58.000 -0.065 0.000 1.003 110 F CB 1.760 40.764 39.000 0.007 0.000 1.151 110 F HN 0.551 nan 8.300 nan 0.000 0.474 111 D N 2.346 122.785 120.400 0.066 0.000 2.303 111 D HA 0.067 4.707 4.640 0.000 0.000 0.236 111 D C 0.419 176.811 176.300 0.153 0.000 1.068 111 D CA -0.227 53.833 54.000 0.099 0.000 0.830 111 D CB 0.934 41.684 40.800 -0.084 0.000 1.109 111 D HN 0.666 nan 8.370 nan 0.000 0.496 112 N N 3.365 122.178 118.700 0.188 0.000 2.463 112 N HA -0.129 4.611 4.740 0.000 0.000 0.181 112 N C 0.838 176.403 175.510 0.092 0.000 1.078 112 N CA 0.523 53.653 53.050 0.133 0.000 0.902 112 N CB 0.246 38.818 38.487 0.142 0.000 0.970 112 N HN 0.385 nan 8.380 nan 0.000 0.451 113 Q N 1.148 121.010 119.800 0.103 0.000 2.089 113 Q HA 0.101 4.441 4.340 0.000 0.000 0.195 113 Q C 1.456 177.491 176.000 0.058 0.000 0.963 113 Q CA 1.102 56.951 55.803 0.077 0.000 0.834 113 Q CB -0.099 28.694 28.738 0.092 0.000 0.906 113 Q HN 0.469 nan 8.270 nan 0.000 0.452 114 K N 0.796 121.231 120.400 0.059 0.000 2.366 114 K HA -0.032 4.288 4.320 0.000 0.000 0.198 114 K C 0.239 176.856 176.600 0.028 0.000 1.044 114 K CA -0.014 56.294 56.287 0.035 0.000 0.973 114 K CB 0.135 32.648 32.500 0.021 0.000 0.767 114 K HN 0.179 nan 8.250 nan 0.000 0.475 115 Q N 0.892 120.716 119.800 0.041 0.000 2.448 115 Q HA -0.200 4.140 4.340 0.000 0.000 0.356 115 Q C -1.640 174.382 176.000 0.037 0.000 1.430 115 Q CA 0.130 55.955 55.803 0.036 0.000 1.011 115 Q CB -0.925 27.823 28.738 0.016 0.000 1.203 115 Q HN 0.114 nan 8.270 nan 0.000 0.351 116 V N 1.317 121.268 119.914 0.062 0.000 3.077 116 V HA 0.282 4.402 4.120 0.000 0.000 0.299 116 V C -0.967 175.197 176.094 0.115 0.000 1.276 116 V CA -0.563 61.778 62.300 0.067 0.000 0.993 116 V CB 2.168 33.991 31.823 -0.000 0.000 1.076 116 V HN 0.511 nan 8.190 nan 0.000 0.434 117 Q N 2.676 122.568 119.800 0.154 0.000 2.300 117 Q HA 0.213 4.553 4.340 0.000 0.000 0.280 117 Q C 0.199 176.079 176.000 -0.200 0.000 1.033 117 Q CA 0.594 56.381 55.803 -0.026 0.000 0.903 117 Q CB 0.958 29.649 28.738 -0.078 0.000 1.195 117 Q HN 0.756 nan 8.270 nan 0.000 0.386 118 I N 3.835 124.180 120.570 -0.375 0.000 4.181 118 I HA 0.116 4.286 4.170 0.000 0.000 0.331 118 I C -0.611 175.247 176.117 -0.432 0.000 1.312 118 I CA 0.064 61.052 61.300 -0.521 0.000 1.146 118 I CB 0.647 38.027 38.000 -1.034 0.000 1.074 118 I HN 0.780 nan 8.210 nan 0.000 0.402 119 M N -1.242 118.163 119.600 -0.325 0.000 2.773 119 M HA 0.823 5.304 4.480 0.000 0.000 0.270 119 M C -0.701 175.506 176.300 -0.154 0.000 1.238 119 M CA -0.474 54.736 55.300 -0.150 0.000 0.832 119 M CB 1.396 34.024 32.600 0.046 0.000 1.672 119 M HN -0.202 nan 8.290 nan 0.000 0.480 120 G N 0.865 109.632 108.800 -0.055 0.000 2.443 120 G HA2 0.621 4.581 3.960 0.000 0.000 0.303 120 G HA3 0.621 4.581 3.960 0.000 0.000 0.303 120 G C -2.026 172.906 174.900 0.053 0.000 1.613 120 G CA -0.522 44.505 45.100 -0.122 0.000 0.879 120 G HN 1.840 nan 8.290 nan 0.000 0.632 121 F N -0.088 119.833 119.950 -0.048 0.000 2.703 121 F HA 0.740 5.267 4.527 0.000 0.000 0.308 121 F C -1.311 174.499 175.800 0.017 0.000 1.126 121 F CA -1.614 56.398 58.000 0.020 0.000 0.959 121 F CB 1.186 40.301 39.000 0.191 0.000 1.297 121 F HN 0.564 nan 8.300 nan 0.000 0.441 122 L N 2.864 124.187 121.223 0.167 0.000 2.455 122 L HA 0.418 4.759 4.340 0.000 0.000 0.272 122 L C 0.730 177.647 176.870 0.080 0.000 1.174 122 L CA 0.279 55.120 54.840 0.001 0.000 0.869 122 L CB 1.429 43.385 42.059 -0.171 0.000 1.130 122 L HN 0.802 nan 8.230 nan 0.000 0.474 123 V N 1.137 121.034 119.914 -0.027 0.000 3.635 123 V HA 0.327 4.448 4.120 0.000 0.000 0.266 123 V C 0.262 176.317 176.094 -0.065 0.000 1.316 123 V CA 0.157 62.457 62.300 -0.001 0.000 1.060 123 V CB -0.338 31.461 31.823 -0.040 0.000 0.820 123 V HN 0.848 nan 8.190 nan 0.000 0.447 124 Q N 1.665 121.396 119.800 -0.114 0.000 2.309 124 Q HA 0.563 4.904 4.340 0.000 0.000 0.273 124 Q C -1.084 174.741 176.000 -0.293 0.000 1.040 124 Q CA -0.782 54.913 55.803 -0.180 0.000 0.834 124 Q CB 2.586 31.228 28.738 -0.160 0.000 1.345 124 Q HN 0.699 nan 8.270 nan 0.000 0.414 125 R N 2.488 122.743 120.500 -0.408 0.000 2.740 125 R HA 0.696 5.036 4.340 0.000 0.000 0.282 125 R C -2.645 173.318 176.300 -0.562 0.000 0.969 125 R CA -1.842 53.828 56.100 -0.716 0.000 0.918 125 R CB 1.449 31.330 30.300 -0.699 0.000 1.175 125 R HN 0.340 nan 8.270 nan 0.000 0.464 126 P HA -0.048 nan 4.420 nan 0.000 0.266 126 P C -0.282 176.913 177.300 -0.176 0.000 1.195 126 P CA -0.093 62.808 63.100 -0.332 0.000 0.768 126 P CB 0.638 32.160 31.700 -0.297 0.000 0.838 127 K N 0.777 121.126 120.400 -0.084 0.000 2.442 127 K HA -0.054 4.266 4.320 0.000 0.000 0.198 127 K C 1.371 178.002 176.600 0.050 0.000 1.042 127 K CA 1.254 57.543 56.287 0.002 0.000 0.958 127 K CB -0.600 31.901 32.500 0.001 0.000 0.766 127 K HN 0.453 nan 8.250 nan 0.000 0.474 128 S N 0.814 116.531 115.700 0.028 0.000 2.522 128 S HA 0.137 4.607 4.470 0.000 0.000 0.227 128 S C 1.094 175.764 174.600 0.116 0.000 0.986 128 S CA -0.092 58.143 58.200 0.059 0.000 0.929 128 S CB -0.180 63.043 63.200 0.039 0.000 0.769 128 S HN 0.357 nan 8.310 nan 0.000 0.529 129 A N 2.830 125.741 122.820 0.152 0.000 2.488 129 A HA 0.441 4.761 4.320 0.000 0.000 0.249 129 A C 1.125 178.952 177.584 0.405 0.000 1.083 129 A CA -0.553 51.659 52.037 0.293 0.000 0.768 129 A CB 0.075 19.245 19.000 0.283 0.000 1.017 129 A HN 0.652 nan 8.150 nan 0.000 0.496 130 R N 1.909 122.594 120.500 0.307 0.000 2.616 130 R HA 0.116 4.456 4.340 0.000 0.000 0.427 130 R C -1.037 175.333 176.300 0.117 0.000 1.030 130 R CA 0.184 56.365 56.100 0.135 0.000 1.133 130 R CB 0.154 30.483 30.300 0.049 0.000 1.444 130 R HN 0.635 nan 8.270 nan 0.000 0.578 131 D N 0.885 121.472 120.400 0.313 0.000 2.358 131 D HA 0.015 4.655 4.640 0.000 0.000 0.224 131 D C 0.137 176.625 176.300 0.313 0.000 1.123 131 D CA -0.370 53.779 54.000 0.248 0.000 0.833 131 D CB 0.011 40.974 40.800 0.273 0.000 0.946 131 D HN 0.400 nan 8.370 nan 0.000 0.505 132 W N -0.358 120.991 121.300 0.082 0.000 3.031 132 W HA 0.625 5.285 4.660 0.000 0.000 0.337 132 W C -1.032 175.490 176.519 0.005 0.000 1.187 132 W CA -0.936 56.448 57.345 0.065 0.000 1.166 132 W CB 0.480 30.026 29.460 0.144 0.000 1.437 132 W HN -0.361 nan 8.180 nan 0.000 0.551 133 Q N 2.095 121.866 119.800 -0.047 0.000 2.345 133 Q HA 0.465 4.805 4.340 0.000 0.000 0.268 133 Q C -2.152 173.749 176.000 -0.164 0.000 1.054 133 Q CA -2.020 53.614 55.803 -0.282 0.000 0.835 133 Q CB 2.169 30.769 28.738 -0.230 0.000 1.339 133 Q HN 0.172 nan 8.270 nan 0.000 0.447 134 P HA 0.052 nan 4.420 nan 0.000 0.272 134 P C 0.061 177.346 177.300 -0.026 0.000 1.230 134 P CA 0.123 63.182 63.100 -0.069 0.000 0.788 134 P CB 0.623 32.248 31.700 -0.125 0.000 0.949 135 A N 3.210 126.055 122.820 0.042 0.000 1.927 135 A HA -0.262 4.058 4.320 0.000 0.000 0.220 135 A C 1.661 179.239 177.584 -0.010 0.000 1.185 135 A CA 2.356 54.414 52.037 0.036 0.000 0.639 135 A CB -1.473 17.570 19.000 0.070 0.000 0.820 135 A HN 0.751 nan 8.150 nan 0.000 0.451 136 N N -1.171 117.516 118.700 -0.021 0.000 2.461 136 N HA -0.026 4.714 4.740 0.000 0.000 0.188 136 N C 0.696 176.161 175.510 -0.075 0.000 1.134 136 N CA 0.718 53.749 53.050 -0.031 0.000 0.878 136 N CB -0.030 38.447 38.487 -0.018 0.000 0.972 136 N HN 0.446 nan 8.380 nan 0.000 0.456 137 K N 0.154 120.481 120.400 -0.122 0.000 2.387 137 K HA 0.254 4.574 4.320 0.000 0.000 0.203 137 K C 1.017 177.463 176.600 -0.257 0.000 1.030 137 K CA -0.222 55.965 56.287 -0.166 0.000 1.099 137 K CB 0.745 33.141 32.500 -0.173 0.000 0.863 137 K HN 0.184 nan 8.250 nan 0.000 0.529 138 R N 0.994 121.295 120.500 -0.332 0.000 2.148 138 R HA -0.018 4.322 4.340 0.000 0.000 0.223 138 R C 0.909 176.715 176.300 -0.823 0.000 1.088 138 R CA 0.773 56.464 56.100 -0.681 0.000 0.985 138 R CB 0.184 29.987 30.300 -0.829 0.000 0.880 138 R HN 0.062 nan 8.270 nan 0.000 0.451 139 S N -0.602 114.865 115.700 -0.388 0.000 2.568 139 S HA 0.613 5.083 4.470 0.000 0.000 0.293 139 S C -0.231 174.316 174.600 -0.089 0.000 1.089 139 S CA -0.938 57.163 58.200 -0.165 0.000 0.945 139 S CB 2.270 65.520 63.200 0.084 0.000 1.077 139 S HN -0.007 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.888 119.914 -0.044 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.279 62.300 -0.034 0.000 1.235 140 V CB 0.000 31.792 31.823 -0.051 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556