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 1uwa_1_J 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 32.619 32.600 0.032 0.000 1.302 2 M N 3.059 122.698 119.600 0.065 0.000 2.423 2 M HA 0.620 5.100 4.480 0.000 0.000 0.335 2 M C -0.559 175.806 176.300 0.108 0.000 1.177 2 M CA -0.813 54.534 55.300 0.078 0.000 1.038 2 M CB 1.807 34.460 32.600 0.090 0.000 1.641 2 M HN 0.372 nan 8.290 nan 0.000 0.455 3 V N 1.986 121.959 119.914 0.097 0.000 2.370 3 V HA 0.268 4.388 4.120 0.000 0.000 0.283 3 V C -0.468 175.723 176.094 0.161 0.000 1.023 3 V CA -0.870 61.502 62.300 0.121 0.000 0.857 3 V CB 1.703 33.568 31.823 0.068 0.000 0.985 3 V HN 0.797 nan 8.190 nan 0.000 0.443 4 W N 4.319 125.633 121.300 0.023 0.000 2.368 4 W HA 0.136 4.796 4.660 0.000 0.000 0.316 4 W C 0.492 177.023 176.519 0.020 0.000 1.375 4 W CA 0.195 57.558 57.345 0.030 0.000 1.261 4 W CB 1.162 30.650 29.460 0.047 0.000 1.298 4 W HN 0.590 nan 8.180 nan 0.000 0.539 5 T N 7.902 122.276 114.554 -0.301 0.000 2.851 5 T HA 0.148 4.498 4.350 0.000 0.000 0.298 5 T C -1.003 173.625 174.700 -0.120 0.000 0.977 5 T CA -1.405 60.585 62.100 -0.184 0.000 1.126 5 T CB 1.359 70.094 68.868 -0.222 0.000 0.916 5 T HN 0.380 nan 8.240 nan 0.000 0.529 6 P HA 0.149 nan 4.420 nan 0.000 0.251 6 P C -0.124 177.164 177.300 -0.019 0.000 1.223 6 P CA 0.058 63.169 63.100 0.018 0.000 0.796 6 P CB 0.210 31.932 31.700 0.037 0.000 1.068 7 V N 1.478 121.361 119.914 -0.052 0.000 2.432 7 V HA 0.187 4.307 4.120 0.000 0.000 0.275 7 V C 0.419 176.472 176.094 -0.068 0.000 1.043 7 V CA -0.563 61.705 62.300 -0.053 0.000 0.925 7 V CB -0.507 31.283 31.823 -0.054 0.000 0.985 7 V HN 0.163 nan 8.190 nan 0.000 0.466 8 N N 3.609 122.282 118.700 -0.045 0.000 2.705 8 N HA -0.243 4.497 4.740 0.000 0.000 0.255 8 N C 0.326 175.819 175.510 -0.029 0.000 1.008 8 N CA 0.893 53.924 53.050 -0.032 0.000 0.742 8 N CB -0.868 37.586 38.487 -0.055 0.000 0.906 8 N HN 0.881 nan 8.380 nan 0.000 0.541 9 N N 0.073 118.762 118.700 -0.018 0.000 2.553 9 N HA 0.040 4.780 4.740 0.000 0.000 0.298 9 N C -0.777 174.768 175.510 0.058 0.000 1.596 9 N CA -0.407 52.635 53.050 -0.014 0.000 0.910 9 N CB 0.363 38.778 38.487 -0.119 0.000 1.336 9 N HN 0.153 nan 8.380 nan 0.000 0.497 10 K N 0.764 121.220 120.400 0.093 0.000 2.258 10 K HA 0.195 4.515 4.320 0.000 0.000 0.264 10 K C 0.134 176.864 176.600 0.216 0.000 1.007 10 K CA 0.164 56.495 56.287 0.073 0.000 0.941 10 K CB 0.969 33.410 32.500 -0.097 0.000 0.966 10 K HN 0.172 nan 8.250 nan 0.000 0.480 11 M N 1.081 120.788 119.600 0.179 0.000 2.796 11 M HA 0.376 4.856 4.480 0.000 0.000 0.303 11 M C -0.429 176.003 176.300 0.221 0.000 1.240 11 M CA -0.571 54.854 55.300 0.208 0.000 0.831 11 M CB 0.863 33.550 32.600 0.144 0.000 1.750 11 M HN 0.520 nan 8.290 nan 0.000 0.484 12 F N 0.765 120.811 119.950 0.160 0.000 2.556 12 F HA 0.221 4.748 4.527 0.000 0.000 0.384 12 F C 0.357 176.194 175.800 0.062 0.000 1.493 12 F CA 0.013 58.077 58.000 0.106 0.000 1.119 12 F CB 0.464 39.514 39.000 0.084 0.000 1.280 12 F HN 0.550 nan 8.300 nan 0.000 0.525 13 E N -0.999 119.282 120.200 0.136 0.000 3.365 13 E HA -0.252 4.098 4.350 0.000 0.000 0.286 13 E C 0.031 176.689 176.600 0.096 0.000 1.466 13 E CA 1.182 57.624 56.400 0.069 0.000 1.995 13 E CB -1.083 28.595 29.700 -0.036 0.000 1.981 13 E HN 0.180 nan 8.360 nan 0.000 0.495 14 T N 1.061 115.594 114.554 -0.035 0.000 2.822 14 T HA 0.196 4.546 4.350 0.000 0.000 0.288 14 T C 0.941 175.581 174.700 -0.099 0.000 0.991 14 T CA 1.321 63.286 62.100 -0.225 0.000 1.176 14 T CB -0.593 67.992 68.868 -0.471 0.000 0.951 14 T HN 0.444 nan 8.240 nan 0.000 0.526 15 F N 0.100 120.122 119.950 0.119 0.000 2.544 15 F HA -0.314 4.213 4.527 0.000 0.000 0.389 15 F C 2.013 177.897 175.800 0.141 0.000 0.588 15 F CA 0.451 58.502 58.000 0.085 0.000 1.461 15 F CB -2.086 36.898 39.000 -0.026 0.000 1.995 15 F HN 0.664 nan 8.300 nan 0.000 0.282 16 S N -0.862 115.053 115.700 0.358 0.000 2.555 16 S HA -0.078 4.392 4.470 0.000 0.000 0.230 16 S C 0.841 175.565 174.600 0.208 0.000 0.978 16 S CA 0.958 59.324 58.200 0.276 0.000 0.934 16 S CB -0.400 62.962 63.200 0.270 0.000 0.766 16 S HN 0.524 nan 8.310 nan 0.000 0.533 17 Y N 1.302 121.724 120.300 0.204 0.000 2.457 17 Y HA 0.509 5.059 4.550 0.000 0.000 0.263 17 Y C 0.750 176.756 175.900 0.177 0.000 1.164 17 Y CA -0.570 57.655 58.100 0.207 0.000 1.274 17 Y CB 0.005 38.565 38.460 0.167 0.000 1.097 17 Y HN 0.226 nan 8.280 nan 0.000 0.523 18 L N 0.239 121.619 121.223 0.262 0.000 2.365 18 L HA 0.449 4.789 4.340 0.000 0.000 0.267 18 L C -2.049 174.887 176.870 0.111 0.000 1.033 18 L CA -2.333 52.602 54.840 0.160 0.000 0.802 18 L CB 0.641 42.761 42.059 0.101 0.000 1.267 18 L HN -0.151 nan 8.230 nan 0.000 0.457 19 P HA 0.099 nan 4.420 nan 0.000 0.267 19 P C -2.474 174.844 177.300 0.030 0.000 1.200 19 P CA -0.690 62.441 63.100 0.052 0.000 0.772 19 P CB -0.414 31.302 31.700 0.026 0.000 0.855 20 P HA 0.019 nan 4.420 nan 0.000 0.265 20 P C -0.296 176.990 177.300 -0.023 0.000 1.187 20 P CA 0.321 63.429 63.100 0.014 0.000 0.766 20 P CB 0.249 31.963 31.700 0.023 0.000 0.820 21 L N 2.461 123.656 121.223 -0.047 0.000 2.462 21 L HA 0.099 4.439 4.340 0.000 0.000 0.272 21 L C 1.475 178.312 176.870 -0.055 0.000 1.166 21 L CA -0.193 54.590 54.840 -0.095 0.000 0.880 21 L CB -0.194 41.774 42.059 -0.151 0.000 1.142 21 L HN 0.491 nan 8.230 nan 0.000 0.473 22 T N -1.730 112.787 114.554 -0.062 0.000 2.802 22 T HA 0.017 4.367 4.350 0.000 0.000 0.305 22 T C 0.888 175.569 174.700 -0.032 0.000 1.053 22 T CA -0.744 61.332 62.100 -0.039 0.000 1.058 22 T CB 0.965 69.809 68.868 -0.040 0.000 0.988 22 T HN 0.511 nan 8.240 nan 0.000 0.539 23 D N 0.008 120.398 120.400 -0.017 0.000 2.149 23 D HA -0.110 4.530 4.640 0.000 0.000 0.198 23 D C 1.842 178.137 176.300 -0.008 0.000 0.990 23 D CA 1.391 55.387 54.000 -0.005 0.000 0.839 23 D CB -0.196 40.602 40.800 -0.004 0.000 0.948 23 D HN 0.876 nan 8.370 nan 0.000 0.460 24 E N 0.227 120.414 120.200 -0.021 0.000 2.106 24 E HA -0.163 4.187 4.350 0.000 0.000 0.192 24 E C 1.913 178.487 176.600 -0.044 0.000 0.984 24 E CA 0.709 57.094 56.400 -0.025 0.000 0.806 24 E CB 0.162 29.845 29.700 -0.028 0.000 0.750 24 E HN 0.298 nan 8.360 nan 0.000 0.458 25 Q N -0.017 119.740 119.800 -0.072 0.000 2.123 25 Q HA -0.082 4.258 4.340 0.000 0.000 0.199 25 Q C 2.229 178.146 176.000 -0.138 0.000 0.966 25 Q CA 1.017 56.740 55.803 -0.133 0.000 0.845 25 Q CB 0.097 28.726 28.738 -0.182 0.000 0.907 25 Q HN 0.371 nan 8.270 nan 0.000 0.439 26 I N 0.514 121.045 120.570 -0.065 0.000 2.142 26 I HA -0.281 3.889 4.170 0.000 0.000 0.240 26 I C 2.433 178.601 176.117 0.085 0.000 1.078 26 I CA 0.967 62.292 61.300 0.042 0.000 1.343 26 I CB -0.460 37.613 38.000 0.121 0.000 1.046 26 I HN 0.158 nan 8.210 nan 0.000 0.405 27 A N 0.876 123.725 122.820 0.049 0.000 1.917 27 A HA -0.270 4.050 4.320 0.000 0.000 0.219 27 A C 2.522 180.138 177.584 0.054 0.000 1.182 27 A CA 2.259 54.327 52.037 0.052 0.000 0.633 27 A CB -0.926 18.091 19.000 0.028 0.000 0.819 27 A HN 0.476 nan 8.150 nan 0.000 0.448 28 A N -1.432 121.399 122.820 0.018 0.000 1.898 28 A HA -0.158 4.162 4.320 0.000 0.000 0.216 28 A C 2.111 179.733 177.584 0.064 0.000 1.181 28 A CA 1.618 53.664 52.037 0.015 0.000 0.620 28 A CB -0.441 18.533 19.000 -0.044 0.000 0.819 28 A HN 0.502 nan 8.150 nan 0.000 0.442 29 Q N -0.162 119.670 119.800 0.054 0.000 2.084 29 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 29 Q C 2.323 178.510 176.000 0.311 0.000 0.978 29 Q CA 1.609 57.519 55.803 0.179 0.000 0.844 29 Q CB -0.887 27.925 28.738 0.123 0.000 0.898 29 Q HN 0.489 nan 8.270 nan 0.000 0.426 30 V N 1.872 121.933 119.914 0.246 0.000 2.343 30 V HA -0.232 3.888 4.120 0.000 0.000 0.247 30 V C 1.760 177.950 176.094 0.160 0.000 1.051 30 V CA 1.935 64.357 62.300 0.202 0.000 1.036 30 V CB -0.554 31.357 31.823 0.147 0.000 0.654 30 V HN 0.235 nan 8.190 nan 0.000 0.451 31 D N -0.989 119.494 120.400 0.137 0.000 2.123 31 D HA -0.205 4.435 4.640 0.000 0.000 0.196 31 D C 1.950 178.325 176.300 0.125 0.000 0.992 31 D CA 1.425 55.487 54.000 0.103 0.000 0.833 31 D CB -0.285 40.566 40.800 0.084 0.000 0.954 31 D HN 0.546 nan 8.370 nan 0.000 0.455 32 Y N 1.298 121.626 120.300 0.048 0.000 2.224 32 Y HA -0.148 4.402 4.550 0.000 0.000 0.289 32 Y C 2.204 178.118 175.900 0.023 0.000 1.146 32 Y CA 0.973 59.098 58.100 0.042 0.000 1.182 32 Y CB -0.369 38.163 38.460 0.120 0.000 0.983 32 Y HN -0.070 nan 8.280 nan 0.000 0.524 33 I N -1.443 119.228 120.570 0.168 0.000 2.179 33 I HA -0.329 3.841 4.170 0.000 0.000 0.242 33 I C 2.224 178.301 176.117 -0.066 0.000 1.088 33 I CA 1.403 62.792 61.300 0.149 0.000 1.357 33 I CB -0.608 37.539 38.000 0.246 0.000 1.051 33 I HN 0.021 nan 8.210 nan 0.000 0.409 34 V N 0.917 120.812 119.914 -0.031 0.000 2.358 34 V HA -0.253 3.867 4.120 0.000 0.000 0.246 34 V C 2.688 178.688 176.094 -0.157 0.000 1.047 34 V CA 1.874 64.138 62.300 -0.060 0.000 1.035 34 V CB -0.981 30.838 31.823 -0.006 0.000 0.658 34 V HN 0.496 nan 8.190 nan 0.000 0.452 35 A N 0.055 122.766 122.820 -0.183 0.000 2.024 35 A HA -0.219 4.101 4.320 0.000 0.000 0.220 35 A C 1.946 179.295 177.584 -0.391 0.000 1.164 35 A CA 1.931 53.833 52.037 -0.224 0.000 0.643 35 A CB -0.525 18.378 19.000 -0.162 0.000 0.806 35 A HN 0.628 nan 8.150 nan 0.000 0.451 36 N N -1.206 117.085 118.700 -0.682 0.000 2.280 36 N HA 0.117 4.857 4.740 0.000 0.000 0.192 36 N C 1.034 176.029 175.510 -0.858 0.000 1.109 36 N CA 0.849 53.273 53.050 -1.042 0.000 0.855 36 N CB 0.409 37.582 38.487 -2.190 0.000 0.974 36 N HN 0.596 nan 8.380 nan 0.000 0.482 37 G N 0.810 109.324 108.800 -0.477 0.000 2.160 37 G HA2 -0.209 3.751 3.960 0.000 0.000 0.251 37 G HA3 -0.209 3.751 3.960 0.000 0.000 0.251 37 G C -0.183 174.694 174.900 -0.040 0.000 1.008 37 G CA -0.138 44.839 45.100 -0.205 0.000 0.724 37 G HN 0.207 nan 8.290 nan 0.000 0.514 38 W N -0.577 120.719 121.300 -0.007 0.000 2.183 38 W HA 0.668 5.328 4.660 0.000 0.000 0.348 38 W C 0.794 177.337 176.519 0.040 0.000 1.257 38 W CA -1.534 55.824 57.345 0.020 0.000 1.324 38 W CB 0.186 29.638 29.460 -0.013 0.000 1.144 38 W HN 0.056 nan 8.180 nan 0.000 0.622 39 I N 4.107 124.871 120.570 0.323 0.000 2.297 39 I HA 0.143 4.313 4.170 0.000 0.000 0.291 39 I C -1.946 174.231 176.117 0.099 0.000 1.033 39 I CA -1.899 59.518 61.300 0.195 0.000 1.253 39 I CB 0.686 38.825 38.000 0.232 0.000 1.396 39 I HN -0.179 nan 8.210 nan 0.000 0.476 40 P HA 0.171 nan 4.420 nan 0.000 0.275 40 P C -0.818 176.469 177.300 -0.022 0.000 1.228 40 P CA -0.418 62.681 63.100 -0.002 0.000 0.786 40 P CB 1.082 32.800 31.700 0.031 0.000 0.927 41 C N 3.588 122.854 119.300 -0.056 0.000 3.082 41 C HA 0.600 5.060 4.460 0.000 0.000 0.324 41 C C -1.362 173.645 174.990 0.029 0.000 1.210 41 C CA -0.531 58.505 59.018 0.031 0.000 1.366 41 C CB 0.302 28.127 27.740 0.143 0.000 1.756 41 C HN 0.460 nan 8.230 nan 0.000 0.485 42 L N 3.826 125.140 121.223 0.152 0.000 2.331 42 L HA 0.712 5.052 4.340 0.000 0.000 0.275 42 L C -0.133 176.912 176.870 0.291 0.000 1.022 42 L CA -0.126 54.813 54.840 0.165 0.000 0.812 42 L CB 1.640 43.791 42.059 0.153 0.000 1.257 42 L HN 0.673 nan 8.230 nan 0.000 0.435 43 E N 2.012 122.378 120.200 0.278 0.000 2.367 43 E HA 0.650 5.000 4.350 0.000 0.000 0.273 43 E C -1.600 175.317 176.600 0.528 0.000 0.903 43 E CA -0.667 55.950 56.400 0.361 0.000 0.764 43 E CB 2.950 32.813 29.700 0.272 0.000 1.252 43 E HN 0.383 nan 8.360 nan 0.000 0.446 44 F N -0.776 119.334 119.950 0.267 0.000 2.645 44 F HA 0.909 5.436 4.527 0.000 0.000 0.310 44 F C -1.505 174.083 175.800 -0.353 0.000 1.102 44 F CA -1.042 56.948 58.000 -0.016 0.000 0.952 44 F CB 1.455 40.347 39.000 -0.180 0.000 1.326 44 F HN 0.516 nan 8.300 nan 0.000 0.456 45 A N 1.361 123.807 122.820 -0.623 0.000 2.547 45 A HA 0.569 4.889 4.320 0.000 0.000 0.297 45 A C -1.011 176.359 177.584 -0.357 0.000 1.056 45 A CA -0.727 50.853 52.037 -0.761 0.000 0.688 45 A CB 1.285 19.355 19.000 -1.549 0.000 1.282 45 A HN 1.049 nan 8.150 nan 0.000 0.400 46 E N 1.545 121.633 120.200 -0.187 0.000 2.422 46 E HA 0.425 4.775 4.350 0.000 0.000 0.260 46 E C 1.131 177.734 176.600 0.005 0.000 1.108 46 E CA -0.024 56.355 56.400 -0.035 0.000 0.943 46 E CB 0.864 30.568 29.700 0.007 0.000 0.961 46 E HN 0.933 nan 8.360 nan 0.000 0.443 47 A N 2.925 125.818 122.820 0.122 0.000 1.948 47 A HA -0.263 4.057 4.320 0.000 0.000 0.220 47 A C 1.604 179.273 177.584 0.141 0.000 1.177 47 A CA 2.040 54.227 52.037 0.249 0.000 0.636 47 A CB -0.678 18.470 19.000 0.246 0.000 0.815 47 A HN 0.768 nan 8.150 nan 0.000 0.449 48 D N -0.515 119.935 120.400 0.083 0.000 2.310 48 D HA -0.040 4.600 4.640 0.000 0.000 0.212 48 D C 1.079 177.399 176.300 0.035 0.000 0.965 48 D CA 0.854 54.896 54.000 0.071 0.000 0.879 48 D CB 0.013 40.847 40.800 0.057 0.000 0.921 48 D HN 0.424 nan 8.370 nan 0.000 0.510 49 K N -0.111 120.266 120.400 -0.038 0.000 2.455 49 K HA 0.351 4.671 4.320 0.000 0.000 0.206 49 K C 1.051 177.551 176.600 -0.166 0.000 1.027 49 K CA -0.118 56.120 56.287 -0.081 0.000 1.113 49 K CB 1.491 33.916 32.500 -0.126 0.000 0.850 49 K HN -0.055 nan 8.250 nan 0.000 0.503 50 A N 0.232 122.932 122.820 -0.200 0.000 1.943 50 A HA 0.098 4.418 4.320 0.000 0.000 0.213 50 A C 0.376 177.829 177.584 -0.219 0.000 1.181 50 A CA 0.697 52.519 52.037 -0.358 0.000 0.653 50 A CB -0.015 18.487 19.000 -0.831 0.000 0.833 50 A HN 0.183 nan 8.150 nan 0.000 0.451 51 Y N -1.452 118.839 120.300 -0.016 0.000 2.420 51 Y HA 0.466 5.016 4.550 0.000 0.000 0.334 51 Y C 0.514 176.394 175.900 -0.033 0.000 1.094 51 Y CA -1.006 57.043 58.100 -0.084 0.000 1.126 51 Y CB 1.308 39.696 38.460 -0.120 0.000 1.217 51 Y HN -0.106 nan 8.280 nan 0.000 0.462 52 V N 3.353 123.323 119.914 0.094 0.000 2.720 52 V HA 0.068 4.188 4.120 0.000 0.000 0.307 52 V C 0.160 176.303 176.094 0.082 0.000 1.071 52 V CA 0.867 63.186 62.300 0.032 0.000 1.199 52 V CB 0.177 31.920 31.823 -0.135 0.000 0.900 52 V HN 0.923 nan 8.190 nan 0.000 0.494 53 S N 3.955 119.730 115.700 0.124 0.000 2.776 53 S HA 0.531 5.001 4.470 0.000 0.000 0.292 53 S C -0.132 174.574 174.600 0.176 0.000 1.187 53 S CA -0.841 57.438 58.200 0.131 0.000 0.834 53 S CB 1.893 65.154 63.200 0.101 0.000 1.199 53 S HN 0.561 nan 8.310 nan 0.000 0.514 54 N N 0.547 119.324 118.700 0.129 0.000 2.159 54 N HA 0.079 4.819 4.740 0.000 0.000 0.217 54 N C 1.293 176.816 175.510 0.021 0.000 1.223 54 N CA 0.356 53.471 53.050 0.107 0.000 0.896 54 N CB 0.237 38.769 38.487 0.076 0.000 1.064 54 N HN 0.822 nan 8.380 nan 0.000 0.518 55 E N 0.953 121.169 120.200 0.028 0.000 2.171 55 E HA -0.118 4.232 4.350 0.000 0.000 0.197 55 E C 0.878 177.412 176.600 -0.110 0.000 0.997 55 E CA 1.175 57.560 56.400 -0.025 0.000 0.810 55 E CB -0.326 29.379 29.700 0.007 0.000 0.738 55 E HN -0.023 nan 8.360 nan 0.000 0.467 56 S N 1.027 116.654 115.700 -0.122 0.000 2.481 56 S HA 0.110 4.580 4.470 0.000 0.000 0.231 56 S C 1.962 176.018 174.600 -0.906 0.000 0.996 56 S CA 0.681 58.687 58.200 -0.323 0.000 0.942 56 S CB -0.108 63.014 63.200 -0.129 0.000 0.768 56 S HN 0.544 nan 8.310 nan 0.000 0.520 57 A N 1.301 123.574 122.820 -0.913 0.000 2.121 57 A HA 0.054 4.374 4.320 0.000 0.000 0.218 57 A C 1.874 179.084 177.584 -0.623 0.000 1.154 57 A CA 0.571 51.892 52.037 -1.193 0.000 0.679 57 A CB -0.644 18.055 19.000 -0.501 0.000 0.795 57 A HN 0.539 nan 8.150 nan 0.000 0.458 58 I N -0.694 119.648 120.570 -0.381 0.000 2.423 58 I HA -0.255 3.915 4.170 0.000 0.000 0.254 58 I C 2.107 178.136 176.117 -0.147 0.000 1.151 58 I CA 1.199 62.383 61.300 -0.193 0.000 1.421 58 I CB -0.044 37.881 38.000 -0.126 0.000 1.079 58 I HN 0.316 nan 8.210 nan 0.000 0.431 59 R N -0.380 119.993 120.500 -0.211 0.000 2.310 59 R HA 0.141 4.481 4.340 0.000 0.000 0.202 59 R C 0.163 176.582 176.300 0.197 0.000 0.933 59 R CA -0.024 56.065 56.100 -0.019 0.000 1.054 59 R CB 0.008 30.312 30.300 0.007 0.000 0.985 59 R HN 0.251 nan 8.270 nan 0.000 0.489 60 F N -0.303 119.584 119.950 -0.106 0.000 2.377 60 F HA 0.312 4.839 4.527 0.000 0.000 0.328 60 F C 1.668 177.423 175.800 -0.075 0.000 1.094 60 F CA -1.282 56.650 58.000 -0.114 0.000 1.093 60 F CB 1.046 39.951 39.000 -0.158 0.000 1.214 60 F HN 0.008 nan 8.300 nan 0.000 0.518 61 G N 0.172 109.035 108.800 0.105 0.000 2.679 61 G HA2 -0.006 3.954 3.960 0.000 0.000 0.202 61 G HA3 -0.006 3.954 3.960 0.000 0.000 0.202 61 G C -0.108 174.820 174.900 0.047 0.000 1.566 61 G CA -0.461 44.664 45.100 0.041 0.000 1.074 61 G HN 0.512 nan 8.290 nan 0.000 0.564 62 S N 0.500 116.204 115.700 0.008 0.000 3.697 62 S HA 0.261 4.731 4.470 0.000 0.000 0.207 62 S C 0.672 175.262 174.600 -0.018 0.000 1.459 62 S CA -0.066 58.139 58.200 0.008 0.000 1.122 62 S CB -0.129 63.071 63.200 0.000 0.000 1.311 62 S HN 0.878 nan 8.310 nan 0.000 0.487 63 V N -1.161 118.732 119.914 -0.035 0.000 3.017 63 V HA 0.288 4.408 4.120 0.000 0.000 0.354 63 V C 1.149 177.190 176.094 -0.088 0.000 1.389 63 V CA -0.039 62.188 62.300 -0.120 0.000 1.163 63 V CB -0.196 31.471 31.823 -0.260 0.000 1.178 63 V HN 0.504 nan 8.190 nan 0.000 0.547 64 S N -1.207 114.538 115.700 0.076 0.000 2.562 64 S HA 0.056 4.526 4.470 0.000 0.000 0.221 64 S C 0.884 175.510 174.600 0.044 0.000 0.975 64 S CA 0.309 58.616 58.200 0.178 0.000 0.918 64 S CB -0.899 62.407 63.200 0.177 0.000 0.772 64 S HN 0.617 nan 8.310 nan 0.000 0.531 65 C N 2.565 121.866 119.300 0.002 0.000 2.519 65 C HA 0.184 4.644 4.460 0.000 0.000 0.402 65 C C 1.408 176.369 174.990 -0.049 0.000 1.475 65 C CA -0.064 58.941 59.018 -0.023 0.000 1.504 65 C CB -2.086 25.650 27.740 -0.007 0.000 2.454 65 C HN 0.818 nan 8.230 nan 0.000 0.615 66 L N 2.436 123.589 121.223 -0.118 0.000 4.001 66 L HA -0.243 4.097 4.340 0.000 0.000 0.413 66 L C 0.028 176.767 176.870 -0.218 0.000 1.185 66 L CA 0.459 55.227 54.840 -0.119 0.000 0.963 66 L CB -1.692 40.386 42.059 0.032 0.000 1.976 66 L HN 0.821 nan 8.230 nan 0.000 0.939 67 Y N 0.229 120.259 120.300 -0.450 0.000 2.326 67 Y HA 0.579 5.129 4.550 0.000 0.000 0.337 67 Y C -0.159 175.363 175.900 -0.630 0.000 1.023 67 Y CA -0.481 57.441 58.100 -0.296 0.000 1.143 67 Y CB 0.651 39.145 38.460 0.057 0.000 1.183 67 Y HN 0.011 nan 8.280 nan 0.000 0.485 68 Y N 3.529 123.526 120.300 -0.505 0.000 2.504 68 Y HA 0.286 4.836 4.550 0.000 0.000 0.344 68 Y C -0.371 175.250 175.900 -0.466 0.000 1.023 68 Y CA -1.480 56.447 58.100 -0.289 0.000 1.020 68 Y CB 1.299 39.675 38.460 -0.140 0.000 1.282 68 Y HN 0.544 nan 8.280 nan 0.000 0.454 69 D N 2.142 122.534 120.400 -0.014 0.000 2.344 69 D HA 0.103 4.743 4.640 0.000 0.000 0.244 69 D C -0.062 176.273 176.300 0.058 0.000 1.134 69 D CA 0.291 54.308 54.000 0.028 0.000 0.930 69 D CB 0.653 41.533 40.800 0.134 0.000 1.175 69 D HN 0.694 nan 8.370 nan 0.000 0.437 70 N N 0.309 119.059 118.700 0.084 0.000 2.850 70 N HA -0.186 4.554 4.740 0.000 0.000 0.249 70 N C 0.910 176.506 175.510 0.143 0.000 1.060 70 N CA 0.535 53.670 53.050 0.142 0.000 0.825 70 N CB -0.867 37.700 38.487 0.132 0.000 1.132 70 N HN 0.475 nan 8.380 nan 0.000 0.564 71 R N -0.566 119.929 120.500 -0.008 0.000 2.062 71 R HA 0.026 4.366 4.340 0.000 0.000 0.229 71 R C 0.121 176.330 176.300 -0.152 0.000 1.128 71 R CA 0.895 56.898 56.100 -0.161 0.000 0.960 71 R CB -0.071 30.049 30.300 -0.300 0.000 0.855 71 R HN 0.173 nan 8.270 nan 0.000 0.432 72 Y N -0.101 120.230 120.300 0.052 0.000 2.526 72 Y HA -0.106 4.444 4.550 0.000 0.000 0.330 72 Y C 0.399 176.466 175.900 0.278 0.000 1.156 72 Y CA -0.145 58.008 58.100 0.088 0.000 1.419 72 Y CB 0.179 38.671 38.460 0.054 0.000 1.250 72 Y HN 0.021 nan 8.280 nan 0.000 0.540 73 W N 0.438 121.783 121.300 0.074 0.000 2.848 73 W HA 0.483 5.143 4.660 0.000 0.000 0.396 73 W C -0.351 176.073 176.519 -0.158 0.000 1.553 73 W CA -1.322 55.979 57.345 -0.072 0.000 1.488 73 W CB 0.258 29.662 29.460 -0.094 0.000 1.732 73 W HN 0.127 nan 8.180 nan 0.000 0.681 74 T N 2.323 116.755 114.554 -0.205 0.000 2.799 74 T HA 0.331 4.681 4.350 0.000 0.000 0.286 74 T C 0.000 174.496 174.700 -0.340 0.000 0.973 74 T CA -0.572 61.258 62.100 -0.449 0.000 1.035 74 T CB 0.606 68.902 68.868 -0.954 0.000 0.932 74 T HN 0.189 nan 8.240 nan 0.000 0.469 75 M N 4.138 123.700 119.600 -0.064 0.000 2.219 75 M HA 0.178 4.658 4.480 0.000 0.000 0.353 75 M C -0.429 176.070 176.300 0.330 0.000 1.304 75 M CA -0.423 54.958 55.300 0.135 0.000 1.115 75 M CB 0.499 33.161 32.600 0.102 0.000 1.664 75 M HN 0.692 nan 8.290 nan 0.000 0.459 76 W N 8.875 130.356 121.300 0.302 0.000 2.416 76 W HA 0.193 4.853 4.660 0.000 0.000 0.318 76 W C -0.180 176.450 176.519 0.185 0.000 1.150 76 W CA -0.176 57.372 57.345 0.339 0.000 1.392 76 W CB 0.378 30.008 29.460 0.283 0.000 1.311 76 W HN 0.895 nan 8.180 nan 0.000 0.436 77 K N 1.801 121.996 120.400 -0.342 0.000 1.791 77 K HA -0.303 4.017 4.320 0.000 0.000 0.140 77 K C -0.364 176.194 176.600 -0.069 0.000 1.312 77 K CA 1.335 57.439 56.287 -0.305 0.000 0.382 77 K CB -1.394 30.848 32.500 -0.429 0.000 0.635 77 K HN 0.516 nan 8.250 nan 0.000 0.838 78 L N 1.285 122.488 121.223 -0.032 0.000 2.309 78 L HA 0.491 4.831 4.340 0.000 0.000 0.261 78 L C -2.380 174.460 176.870 -0.049 0.000 1.021 78 L CA -2.331 52.514 54.840 0.009 0.000 0.823 78 L CB 1.737 43.832 42.059 0.061 0.000 1.366 78 L HN 0.349 nan 8.230 nan 0.000 0.423 79 P HA 0.077 nan 4.420 nan 0.000 0.267 79 P C -0.684 176.270 177.300 -0.577 0.000 1.200 79 P CA 0.260 63.138 63.100 -0.370 0.000 0.772 79 P CB 0.325 31.626 31.700 -0.666 0.000 0.855 80 M N 2.737 122.150 119.600 -0.312 0.000 3.396 80 M HA 0.219 4.699 4.480 0.000 0.000 0.255 80 M C -0.495 175.739 176.300 -0.111 0.000 1.398 80 M CA -0.232 54.980 55.300 -0.146 0.000 1.554 80 M CB -0.784 31.808 32.600 -0.013 0.000 1.070 80 M HN 0.172 nan 8.290 nan 0.000 0.587 81 F N 0.984 120.990 119.950 0.093 0.000 2.578 81 F HA 0.291 4.818 4.527 0.000 0.000 0.376 81 F C 1.595 177.434 175.800 0.064 0.000 1.085 81 F CA 0.957 59.005 58.000 0.080 0.000 1.260 81 F CB 0.021 39.056 39.000 0.059 0.000 1.095 81 F HN 0.792 nan 8.300 nan 0.000 0.573 82 G N 1.055 109.999 108.800 0.240 0.000 2.179 82 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 82 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 82 G C 0.280 175.241 174.900 0.101 0.000 0.977 82 G CA -0.199 44.989 45.100 0.146 0.000 0.641 82 G HN 0.955 nan 8.290 nan 0.000 0.533 83 C N 1.431 120.788 119.300 0.095 0.000 2.648 83 C HA 0.652 5.112 4.460 0.000 0.000 0.415 83 C C 1.637 176.659 174.990 0.054 0.000 1.366 83 C CA 0.168 59.226 59.018 0.068 0.000 1.756 83 C CB -0.409 27.367 27.740 0.060 0.000 2.549 83 C HN 0.492 nan 8.230 nan 0.000 0.597 84 R N 2.414 122.939 120.500 0.041 0.000 2.596 84 R HA 0.204 4.544 4.340 0.000 0.000 0.369 84 R C -0.812 175.502 176.300 0.023 0.000 1.042 84 R CA -0.186 55.929 56.100 0.025 0.000 1.120 84 R CB 0.247 30.558 30.300 0.018 0.000 1.353 84 R HN 0.705 nan 8.270 nan 0.000 0.564 85 D N 0.743 121.162 120.400 0.032 0.000 2.462 85 D HA 0.228 4.868 4.640 0.000 0.000 0.245 85 D C -1.968 174.355 176.300 0.037 0.000 1.122 85 D CA -2.461 51.558 54.000 0.031 0.000 0.864 85 D CB 2.089 42.909 40.800 0.032 0.000 1.098 85 D HN -0.213 nan 8.370 nan 0.000 0.541 86 P HA -0.114 nan 4.420 nan 0.000 0.218 86 P C 1.642 178.968 177.300 0.044 0.000 1.148 86 P CA 0.859 63.986 63.100 0.045 0.000 0.822 86 P CB 0.160 31.887 31.700 0.044 0.000 0.784 87 M N -0.949 118.672 119.600 0.036 0.000 2.213 87 M HA -0.146 4.334 4.480 0.000 0.000 0.263 87 M C 2.139 178.462 176.300 0.038 0.000 1.062 87 M CA 1.569 56.889 55.300 0.033 0.000 1.105 87 M CB -1.668 30.949 32.600 0.027 0.000 1.385 87 M HN 0.101 nan 8.290 nan 0.000 0.417 88 Q N -0.317 119.508 119.800 0.042 0.000 2.124 88 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 88 Q C 2.100 178.135 176.000 0.058 0.000 0.977 88 Q CA 1.394 57.227 55.803 0.051 0.000 0.850 88 Q CB 0.138 28.908 28.738 0.053 0.000 0.901 88 Q HN 0.353 nan 8.270 nan 0.000 0.429 89 V N 0.814 120.761 119.914 0.055 0.000 2.307 89 V HA -0.268 3.852 4.120 0.000 0.000 0.245 89 V C 2.221 178.341 176.094 0.042 0.000 1.045 89 V CA 1.434 63.767 62.300 0.055 0.000 1.024 89 V CB -0.547 31.310 31.823 0.057 0.000 0.651 89 V HN 0.362 nan 8.190 nan 0.000 0.449 90 L N -0.477 120.770 121.223 0.039 0.000 2.079 90 L HA -0.199 4.141 4.340 0.000 0.000 0.210 90 L C 2.804 179.682 176.870 0.014 0.000 1.081 90 L CA 1.702 56.558 54.840 0.026 0.000 0.752 90 L CB -0.629 41.447 42.059 0.028 0.000 0.896 90 L HN 0.235 nan 8.230 nan 0.000 0.433 91 R N -0.431 120.086 120.500 0.027 0.000 2.115 91 R HA -0.126 4.214 4.340 0.000 0.000 0.230 91 R C 2.193 178.514 176.300 0.036 0.000 1.111 91 R CA 0.880 56.997 56.100 0.029 0.000 0.976 91 R CB -0.127 30.199 30.300 0.043 0.000 0.870 91 R HN 0.334 nan 8.270 nan 0.000 0.445 92 E N 0.703 120.938 120.200 0.058 0.000 2.152 92 E HA -0.095 4.255 4.350 0.000 0.000 0.192 92 E C 2.025 178.569 176.600 -0.094 0.000 0.983 92 E CA 0.759 57.213 56.400 0.090 0.000 0.818 92 E CB -0.049 29.767 29.700 0.194 0.000 0.758 92 E HN 0.366 nan 8.360 nan 0.000 0.467 93 I N 0.470 120.987 120.570 -0.088 0.000 2.127 93 I HA -0.270 3.900 4.170 0.000 0.000 0.241 93 I C 2.401 178.409 176.117 -0.183 0.000 1.075 93 I CA 0.859 62.069 61.300 -0.150 0.000 1.334 93 I CB -0.434 37.522 38.000 -0.074 0.000 1.040 93 I HN -0.059 nan 8.210 nan 0.000 0.405 94 V N 1.200 121.047 119.914 -0.111 0.000 2.252 94 V HA -0.355 3.765 4.120 0.000 0.000 0.249 94 V C 2.736 178.740 176.094 -0.151 0.000 1.056 94 V CA 2.245 64.482 62.300 -0.105 0.000 1.022 94 V CB -1.099 30.693 31.823 -0.052 0.000 0.641 94 V HN 0.534 nan 8.190 nan 0.000 0.445 95 A N -1.291 121.453 122.820 -0.126 0.000 1.902 95 A HA -0.285 4.035 4.320 0.000 0.000 0.217 95 A C 2.417 179.740 177.584 -0.435 0.000 1.181 95 A CA 2.101 54.077 52.037 -0.102 0.000 0.623 95 A CB -1.143 17.939 19.000 0.138 0.000 0.818 95 A HN 0.634 nan 8.150 nan 0.000 0.443 96 C N -0.079 118.682 119.300 -0.898 0.000 2.462 96 C HA -0.109 4.351 4.460 0.000 0.000 0.278 96 C C 3.236 177.780 174.990 -0.743 0.000 1.253 96 C CA 2.325 60.390 59.018 -1.588 0.000 1.713 96 C CB -1.429 25.362 27.740 -1.581 0.000 2.049 96 C HN 0.746 nan 8.230 nan 0.000 0.477 97 T N -0.878 113.407 114.554 -0.448 0.000 2.803 97 T HA -0.247 4.103 4.350 0.000 0.000 0.269 97 T C 1.875 176.444 174.700 -0.217 0.000 1.052 97 T CA 1.939 63.882 62.100 -0.262 0.000 1.136 97 T CB -0.536 68.219 68.868 -0.189 0.000 0.864 97 T HN 0.737 nan 8.240 nan 0.000 0.467 98 K N 1.393 121.657 120.400 -0.226 0.000 2.057 98 K HA 0.149 4.469 4.320 0.000 0.000 0.206 98 K C 2.567 179.039 176.600 -0.214 0.000 1.050 98 K CA 1.018 57.201 56.287 -0.174 0.000 0.935 98 K CB -0.505 31.918 32.500 -0.128 0.000 0.715 98 K HN 0.410 nan 8.250 nan 0.000 0.439 99 A N 0.031 122.678 122.820 -0.289 0.000 1.968 99 A HA 0.031 4.351 4.320 0.000 0.000 0.217 99 A C 0.492 177.612 177.584 -0.773 0.000 1.169 99 A CA 0.724 52.499 52.037 -0.437 0.000 0.638 99 A CB -0.037 18.792 19.000 -0.285 0.000 0.812 99 A HN 0.278 nan 8.150 nan 0.000 0.446 100 F N -0.333 119.453 119.950 -0.275 0.000 2.531 100 F HA 0.308 4.835 4.527 0.000 0.000 0.333 100 F C -1.723 173.957 175.800 -0.200 0.000 1.292 100 F CA -1.792 56.063 58.000 -0.242 0.000 1.184 100 F CB 1.498 40.267 39.000 -0.384 0.000 1.426 100 F HN 0.080 nan 8.300 nan 0.000 0.559 101 P HA -0.104 nan 4.420 nan 0.000 0.226 101 P C 0.370 177.629 177.300 -0.068 0.000 1.153 101 P CA 1.320 64.373 63.100 -0.078 0.000 0.777 101 P CB 0.444 32.094 31.700 -0.083 0.000 0.794 102 D N -0.758 119.624 120.400 -0.030 0.000 2.395 102 D HA 0.244 4.884 4.640 0.000 0.000 0.213 102 D C 0.751 177.007 176.300 -0.073 0.000 1.110 102 D CA 0.009 53.979 54.000 -0.049 0.000 0.835 102 D CB 0.689 41.483 40.800 -0.009 0.000 0.965 102 D HN 0.125 nan 8.370 nan 0.000 0.505 103 A N 0.110 122.899 122.820 -0.053 0.000 2.281 103 A HA 0.508 4.828 4.320 0.000 0.000 0.329 103 A C -0.773 176.698 177.584 -0.189 0.000 1.122 103 A CA -0.492 51.510 52.037 -0.058 0.000 0.850 103 A CB 0.667 19.700 19.000 0.055 0.000 1.207 103 A HN -0.013 nan 8.150 nan 0.000 0.495 104 Y N 0.081 120.246 120.300 -0.225 0.000 2.359 104 Y HA 0.416 4.966 4.550 0.000 0.000 0.330 104 Y C 0.235 176.062 175.900 -0.122 0.000 1.143 104 Y CA 0.482 58.425 58.100 -0.262 0.000 1.318 104 Y CB 1.143 39.345 38.460 -0.430 0.000 1.234 104 Y HN 0.301 nan 8.280 nan 0.000 0.522 105 V N 4.918 124.917 119.914 0.142 0.000 2.577 105 V HA 0.540 4.660 4.120 0.000 0.000 0.303 105 V C -0.647 175.556 176.094 0.182 0.000 1.042 105 V CA -1.137 61.277 62.300 0.190 0.000 0.872 105 V CB 1.819 33.650 31.823 0.012 0.000 0.998 105 V HN 0.779 nan 8.190 nan 0.000 0.423 106 R N 3.899 124.532 120.500 0.222 0.000 2.740 106 R HA 0.859 5.199 4.340 0.000 0.000 0.282 106 R C -1.536 174.674 176.300 -0.150 0.000 0.969 106 R CA -0.871 55.211 56.100 -0.030 0.000 0.918 106 R CB 2.237 32.454 30.300 -0.138 0.000 1.175 106 R HN 0.523 nan 8.270 nan 0.000 0.464 107 L N 3.277 124.268 121.223 -0.386 0.000 2.289 107 L HA 0.530 4.870 4.340 0.000 0.000 0.285 107 L C -0.601 175.989 176.870 -0.467 0.000 1.049 107 L CA -0.444 54.142 54.840 -0.424 0.000 0.804 107 L CB 1.756 43.474 42.059 -0.568 0.000 1.195 107 L HN 0.678 nan 8.230 nan 0.000 0.428 108 V N 2.136 121.843 119.914 -0.344 0.000 3.141 108 V HA 1.069 5.189 4.120 0.000 0.000 0.312 108 V C -0.668 175.171 176.094 -0.426 0.000 1.157 108 V CA -0.205 61.849 62.300 -0.411 0.000 1.041 108 V CB 1.427 32.955 31.823 -0.493 0.000 1.071 108 V HN 1.176 nan 8.190 nan 0.000 0.441 109 A N 1.381 123.900 122.820 -0.501 0.000 2.515 109 A HA 0.929 5.249 4.320 0.000 0.000 0.298 109 A C -1.488 175.738 177.584 -0.598 0.000 1.059 109 A CA -0.466 51.327 52.037 -0.407 0.000 0.698 109 A CB 1.519 20.491 19.000 -0.046 0.000 1.289 109 A HN 0.856 nan 8.150 nan 0.000 0.404 110 F N 0.880 120.802 119.950 -0.047 0.000 2.480 110 F HA 0.491 5.018 4.527 0.000 0.000 0.329 110 F C 0.181 175.947 175.800 -0.057 0.000 1.091 110 F CA -0.570 57.386 58.000 -0.073 0.000 0.972 110 F CB 1.861 40.862 39.000 0.001 0.000 1.150 110 F HN 0.545 nan 8.300 nan 0.000 0.467 111 D N 1.923 122.354 120.400 0.052 0.000 2.280 111 D HA 0.098 4.738 4.640 0.000 0.000 0.236 111 D C 0.570 176.961 176.300 0.152 0.000 1.082 111 D CA -0.344 53.714 54.000 0.098 0.000 0.834 111 D CB 0.763 41.522 40.800 -0.069 0.000 1.100 111 D HN 0.577 nan 8.370 nan 0.000 0.486 112 N N 3.400 122.211 118.700 0.185 0.000 2.422 112 N HA -0.121 4.619 4.740 0.000 0.000 0.181 112 N C 0.771 176.334 175.510 0.089 0.000 1.080 112 N CA 0.491 53.618 53.050 0.129 0.000 0.893 112 N CB 0.222 38.792 38.487 0.139 0.000 0.973 112 N HN 0.373 nan 8.380 nan 0.000 0.456 113 Q N 1.126 120.987 119.800 0.100 0.000 2.062 113 Q HA 0.087 4.427 4.340 0.000 0.000 0.196 113 Q C 1.403 177.437 176.000 0.056 0.000 0.967 113 Q CA 1.126 56.974 55.803 0.075 0.000 0.832 113 Q CB -0.094 28.697 28.738 0.088 0.000 0.899 113 Q HN 0.461 nan 8.270 nan 0.000 0.442 114 K N 0.755 121.189 120.400 0.058 0.000 2.365 114 K HA -0.027 4.293 4.320 0.000 0.000 0.197 114 K C 0.242 176.859 176.600 0.027 0.000 1.042 114 K CA -0.012 56.296 56.287 0.034 0.000 0.987 114 K CB 0.153 32.665 32.500 0.021 0.000 0.779 114 K HN 0.162 nan 8.250 nan 0.000 0.484 115 Q N 0.845 120.668 119.800 0.038 0.000 2.447 115 Q HA -0.199 4.141 4.340 0.000 0.000 0.348 115 Q C -1.636 174.384 176.000 0.033 0.000 1.421 115 Q CA 0.125 55.947 55.803 0.031 0.000 0.978 115 Q CB -0.943 27.802 28.738 0.011 0.000 1.191 115 Q HN 0.111 nan 8.270 nan 0.000 0.371 116 V N 1.317 121.266 119.914 0.058 0.000 3.048 116 V HA 0.303 4.423 4.120 0.000 0.000 0.303 116 V C -0.917 175.244 176.094 0.111 0.000 1.214 116 V CA -0.570 61.766 62.300 0.061 0.000 0.984 116 V CB 2.171 33.991 31.823 -0.005 0.000 1.054 116 V HN 0.506 nan 8.190 nan 0.000 0.430 117 Q N 2.678 122.564 119.800 0.143 0.000 2.300 117 Q HA 0.213 4.553 4.340 0.000 0.000 0.280 117 Q C 0.185 176.057 176.000 -0.214 0.000 1.033 117 Q CA 0.567 56.344 55.803 -0.044 0.000 0.903 117 Q CB 0.967 29.647 28.738 -0.097 0.000 1.195 117 Q HN 0.756 nan 8.270 nan 0.000 0.386 118 I N 4.097 124.435 120.570 -0.387 0.000 4.181 118 I HA 0.204 4.374 4.170 0.000 0.000 0.331 118 I C -0.213 175.643 176.117 -0.434 0.000 1.312 118 I CA 0.116 61.101 61.300 -0.526 0.000 1.146 118 I CB 0.677 38.057 38.000 -1.033 0.000 1.074 118 I HN 0.767 nan 8.210 nan 0.000 0.402 119 M N -0.678 118.725 119.600 -0.328 0.000 2.682 119 M HA 0.704 5.184 4.480 0.000 0.000 0.272 119 M C -1.419 174.784 176.300 -0.162 0.000 1.232 119 M CA -0.372 54.840 55.300 -0.145 0.000 0.849 119 M CB 2.091 34.717 32.600 0.043 0.000 1.695 119 M HN -0.134 nan 8.290 nan 0.000 0.481 120 G N 2.308 111.070 108.800 -0.062 0.000 2.503 120 G HA2 0.594 4.554 3.960 0.000 0.000 0.305 120 G HA3 0.594 4.554 3.960 0.000 0.000 0.305 120 G C -2.015 172.904 174.900 0.032 0.000 1.575 120 G CA -0.512 44.499 45.100 -0.148 0.000 0.890 120 G HN 1.469 nan 8.290 nan 0.000 0.612 121 F N 0.016 119.946 119.950 -0.034 0.000 2.719 121 F HA 0.762 5.289 4.527 0.000 0.000 0.309 121 F C -1.363 174.454 175.800 0.028 0.000 1.138 121 F CA -1.630 56.392 58.000 0.036 0.000 0.943 121 F CB 1.260 40.387 39.000 0.212 0.000 1.304 121 F HN 0.541 nan 8.300 nan 0.000 0.445 122 L N 2.631 123.978 121.223 0.207 0.000 2.410 122 L HA 0.486 4.826 4.340 0.000 0.000 0.273 122 L C 0.689 177.629 176.870 0.117 0.000 1.152 122 L CA 0.172 55.041 54.840 0.048 0.000 0.855 122 L CB 1.571 43.575 42.059 -0.092 0.000 1.129 122 L HN 0.809 nan 8.230 nan 0.000 0.463 123 V N 1.062 120.984 119.914 0.013 0.000 3.604 123 V HA 0.362 4.482 4.120 0.000 0.000 0.277 123 V C 0.121 176.190 176.094 -0.043 0.000 1.399 123 V CA 0.113 62.431 62.300 0.030 0.000 1.034 123 V CB -0.254 31.572 31.823 0.005 0.000 0.824 123 V HN 0.850 nan 8.190 nan 0.000 0.439 124 Q N 1.645 121.391 119.800 -0.090 0.000 2.353 124 Q HA 0.564 4.904 4.340 0.000 0.000 0.275 124 Q C -1.213 174.631 176.000 -0.261 0.000 1.029 124 Q CA -0.787 54.922 55.803 -0.157 0.000 0.848 124 Q CB 2.654 31.307 28.738 -0.142 0.000 1.390 124 Q HN 0.696 nan 8.270 nan 0.000 0.401 125 R N 2.209 122.485 120.500 -0.374 0.000 2.740 125 R HA 0.707 5.047 4.340 0.000 0.000 0.282 125 R C -2.661 173.320 176.300 -0.532 0.000 0.969 125 R CA -1.813 53.889 56.100 -0.662 0.000 0.918 125 R CB 1.539 31.453 30.300 -0.644 0.000 1.175 125 R HN 0.342 nan 8.270 nan 0.000 0.464 126 P HA -0.006 nan 4.420 nan 0.000 0.267 126 P C -0.319 176.883 177.300 -0.163 0.000 1.200 126 P CA -0.241 62.661 63.100 -0.331 0.000 0.772 126 P CB 0.723 32.237 31.700 -0.310 0.000 0.855 127 K N 1.094 121.447 120.400 -0.078 0.000 2.283 127 K HA -0.054 4.266 4.320 0.000 0.000 0.202 127 K C 1.643 178.273 176.600 0.051 0.000 1.048 127 K CA 1.523 57.811 56.287 0.002 0.000 0.948 127 K CB -0.336 32.162 32.500 -0.003 0.000 0.742 127 K HN 0.573 nan 8.250 nan 0.000 0.458 128 S N 0.197 115.914 115.700 0.029 0.000 2.593 128 S HA 0.164 4.634 4.470 0.000 0.000 0.217 128 S C 0.787 175.453 174.600 0.109 0.000 0.966 128 S CA -0.325 57.910 58.200 0.057 0.000 0.914 128 S CB -0.011 63.211 63.200 0.036 0.000 0.776 128 S HN 0.176 nan 8.310 nan 0.000 0.523 129 A N 2.124 125.038 122.820 0.155 0.000 2.492 129 A HA 0.475 4.795 4.320 0.000 0.000 0.254 129 A C 1.017 178.818 177.584 0.363 0.000 1.091 129 A CA -0.574 51.639 52.037 0.292 0.000 0.768 129 A CB 0.184 19.376 19.000 0.321 0.000 1.028 129 A HN 0.460 nan 8.150 nan 0.000 0.498 130 R N 1.784 122.437 120.500 0.255 0.000 2.543 130 R HA 0.053 4.393 4.340 0.000 0.000 0.323 130 R C -0.657 175.691 176.300 0.080 0.000 1.002 130 R CA 0.344 56.501 56.100 0.096 0.000 1.106 130 R CB 0.508 30.834 30.300 0.043 0.000 1.280 130 R HN 0.863 nan 8.270 nan 0.000 0.549 131 D N 0.152 120.713 120.400 0.268 0.000 2.388 131 D HA -0.014 4.626 4.640 0.000 0.000 0.221 131 D C 0.369 176.845 176.300 0.293 0.000 1.133 131 D CA -0.315 53.819 54.000 0.223 0.000 0.831 131 D CB -0.029 40.917 40.800 0.244 0.000 0.962 131 D HN 0.197 nan 8.370 nan 0.000 0.502 132 W N -0.226 121.122 121.300 0.080 0.000 3.033 132 W HA 0.614 5.274 4.660 0.000 0.000 0.336 132 W C -0.981 175.541 176.519 0.005 0.000 1.173 132 W CA -0.953 56.431 57.345 0.066 0.000 1.185 132 W CB 0.538 30.085 29.460 0.146 0.000 1.425 132 W HN -0.363 nan 8.180 nan 0.000 0.536 133 Q N 2.698 122.485 119.800 -0.022 0.000 2.266 133 Q HA 0.430 4.770 4.340 0.000 0.000 0.261 133 Q C -2.075 173.868 176.000 -0.095 0.000 0.985 133 Q CA -2.042 53.615 55.803 -0.243 0.000 0.873 133 Q CB 2.016 30.625 28.738 -0.215 0.000 1.306 133 Q HN 0.185 nan 8.270 nan 0.000 0.447 134 P HA 0.014 nan 4.420 nan 0.000 0.269 134 P C 0.064 177.364 177.300 -0.001 0.000 1.215 134 P CA 0.170 63.264 63.100 -0.011 0.000 0.780 134 P CB 0.653 32.299 31.700 -0.091 0.000 0.898 135 A N 3.519 126.376 122.820 0.062 0.000 1.927 135 A HA -0.263 4.057 4.320 0.000 0.000 0.220 135 A C 1.720 179.302 177.584 -0.003 0.000 1.185 135 A CA 2.309 54.372 52.037 0.045 0.000 0.639 135 A CB -1.405 17.644 19.000 0.081 0.000 0.820 135 A HN 0.754 nan 8.150 nan 0.000 0.451 136 N N -0.953 117.740 118.700 -0.012 0.000 2.521 136 N HA 0.035 4.775 4.740 0.000 0.000 0.188 136 N C 0.796 176.265 175.510 -0.069 0.000 1.146 136 N CA 1.422 54.457 53.050 -0.025 0.000 0.893 136 N CB -0.360 38.119 38.487 -0.013 0.000 0.975 136 N HN 0.500 nan 8.380 nan 0.000 0.451 137 K N 0.615 120.947 120.400 -0.114 0.000 2.414 137 K HA 0.315 4.635 4.320 0.000 0.000 0.204 137 K C 1.729 178.182 176.600 -0.246 0.000 1.026 137 K CA -0.353 55.840 56.287 -0.156 0.000 1.108 137 K CB -0.439 31.965 32.500 -0.159 0.000 0.855 137 K HN 0.185 nan 8.250 nan 0.000 0.517 138 R N 0.736 121.044 120.500 -0.320 0.000 2.148 138 R HA 0.011 4.351 4.340 0.000 0.000 0.223 138 R C 0.666 176.493 176.300 -0.788 0.000 1.088 138 R CA 1.304 57.009 56.100 -0.659 0.000 0.985 138 R CB 0.187 29.993 30.300 -0.824 0.000 0.880 138 R HN 0.490 nan 8.270 nan 0.000 0.451 139 S N -0.377 115.097 115.700 -0.376 0.000 2.568 139 S HA 0.613 5.083 4.470 0.000 0.000 0.293 139 S C -0.177 174.372 174.600 -0.085 0.000 1.089 139 S CA -0.914 57.191 58.200 -0.158 0.000 0.945 139 S CB 2.289 65.536 63.200 0.078 0.000 1.077 139 S HN 0.007 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.889 119.914 -0.042 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 140 V CB 0.000 31.793 31.823 -0.049 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556