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 2a6o_1_B DATA FIRST_RESID 4 DATA SEQUENCE AVLYKSNHNV VYSCKYHIVW CPKYRRKVLV GAVEMRLKEI IQEVAKELRV DATA SEQUENCE EIIEMQTDKD HIHILADIDP SFGVMKFIKT AKGRSSRILR QEFNHLKTKL DATA SEQUENCE PTLWTNSCFI STVGGAPLNV VKQYIENQQN SNRPKQKEKW KSYVDNLQTK DATA SEQUENCE AL 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.294 177.584 -0.484 0.000 1.274 4 A CA 0.000 51.816 52.037 -0.369 0.000 0.836 4 A CB 0.000 18.825 19.000 -0.291 0.000 0.831 5 V N 0.528 120.350 119.914 -0.153 0.000 2.314 5 V HA -0.220 3.900 4.120 -0.000 0.000 0.256 5 V C 0.813 176.875 176.094 -0.053 0.000 1.090 5 V CA 2.881 65.153 62.300 -0.046 0.000 1.105 5 V CB -0.299 31.497 31.823 -0.045 0.000 0.785 5 V HN 1.016 nan 8.190 nan 0.000 0.464 6 L N 0.206 121.302 121.223 -0.210 0.000 2.301 6 L HA 0.442 4.782 4.340 -0.000 0.000 0.278 6 L C -0.616 176.053 176.870 -0.335 0.000 1.022 6 L CA -0.252 54.484 54.840 -0.174 0.000 0.854 6 L CB 0.817 42.803 42.059 -0.122 0.000 1.226 6 L HN 0.381 nan 8.230 nan 0.000 0.429 7 Y N 3.707 123.746 120.300 -0.435 0.000 2.496 7 Y HA 0.525 5.075 4.550 0.000 0.000 0.325 7 Y C 0.429 175.943 175.900 -0.642 0.000 1.271 7 Y CA -0.637 57.112 58.100 -0.586 0.000 1.368 7 Y CB 0.897 38.884 38.460 -0.789 0.000 1.415 7 Y HN 0.398 nan 8.280 nan 0.000 0.527 8 K N 0.141 120.380 120.400 -0.268 0.000 2.468 8 K HA 0.476 4.796 4.320 -0.000 0.000 0.252 8 K C -0.593 176.043 176.600 0.060 0.000 0.932 8 K CA -0.567 55.651 56.287 -0.114 0.000 0.794 8 K CB 2.092 34.533 32.500 -0.098 0.000 1.241 8 K HN 0.715 nan 8.250 nan 0.000 0.428 9 S N 1.619 117.457 115.700 0.229 0.000 2.606 9 S HA 0.071 4.541 4.470 -0.000 0.000 0.257 9 S C 0.943 175.618 174.600 0.126 0.000 1.327 9 S CA -0.276 58.080 58.200 0.261 0.000 0.984 9 S CB 0.380 63.741 63.200 0.268 0.000 0.941 9 S HN 0.745 nan 8.310 nan 0.000 0.576 10 N N 0.858 119.574 118.700 0.026 0.000 2.453 10 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 10 N C 0.623 176.154 175.510 0.035 0.000 1.041 10 N CA 1.025 54.049 53.050 -0.045 0.000 0.900 10 N CB -0.387 37.989 38.487 -0.185 0.000 0.961 10 N HN 0.553 nan 8.380 nan 0.000 0.443 11 H N 0.377 119.518 119.070 0.118 0.000 4.199 11 H HA 0.309 4.865 4.556 -0.000 0.000 0.167 11 H C 0.494 175.934 175.328 0.187 0.000 1.512 11 H CA -0.114 56.015 56.048 0.136 0.000 1.274 11 H CB -0.136 29.701 29.762 0.125 0.000 1.058 11 H HN -0.050 nan 8.280 nan 0.000 0.560 12 N N 0.655 119.592 118.700 0.394 0.000 2.480 12 N HA 0.165 4.905 4.740 -0.000 0.000 0.281 12 N C -1.002 174.744 175.510 0.395 0.000 1.381 12 N CA 0.092 53.390 53.050 0.413 0.000 0.903 12 N CB 1.299 40.065 38.487 0.464 0.000 1.274 12 N HN -0.025 nan 8.380 nan 0.000 0.505 13 V N 1.419 121.533 119.914 0.333 0.000 2.383 13 V HA 0.294 4.414 4.120 -0.000 0.000 0.275 13 V C 0.345 176.626 176.094 0.312 0.000 1.036 13 V CA -0.648 61.842 62.300 0.318 0.000 0.889 13 V CB 1.868 33.870 31.823 0.298 0.000 0.985 13 V HN -0.107 nan 8.190 nan 0.000 0.459 14 V N 7.684 127.748 119.914 0.250 0.000 2.364 14 V HA 0.496 4.616 4.120 -0.000 0.000 0.272 14 V C -0.436 175.723 176.094 0.109 0.000 1.036 14 V CA -0.308 62.071 62.300 0.130 0.000 0.880 14 V CB 0.399 32.347 31.823 0.208 0.000 0.991 14 V HN 0.880 nan 8.190 nan 0.000 0.460 15 Y N 2.331 122.669 120.300 0.062 0.000 2.625 15 Y HA 0.820 5.370 4.550 0.000 0.000 0.338 15 Y C -0.568 175.394 175.900 0.103 0.000 1.123 15 Y CA -1.454 56.676 58.100 0.050 0.000 1.046 15 Y CB 2.057 40.541 38.460 0.039 0.000 1.299 15 Y HN 0.332 nan 8.280 nan 0.000 0.464 16 S N 1.322 117.231 115.700 0.349 0.000 2.609 16 S HA 0.546 5.016 4.470 -0.000 0.000 0.250 16 S C -2.081 172.640 174.600 0.201 0.000 1.112 16 S CA -0.456 57.911 58.200 0.278 0.000 1.102 16 S CB -0.159 63.122 63.200 0.135 0.000 1.124 16 S HN 0.849 nan 8.310 nan 0.000 0.460 17 C N 5.503 124.932 119.300 0.216 0.000 2.362 17 C HA 0.535 4.995 4.460 -0.000 0.000 0.309 17 C C -0.002 174.970 174.990 -0.030 0.000 1.110 17 C CA -0.940 58.090 59.018 0.021 0.000 1.485 17 C CB -0.279 27.520 27.740 0.098 0.000 1.949 17 C HN 0.751 nan 8.230 nan 0.000 0.419 18 K N 2.283 122.563 120.400 -0.201 0.000 2.159 18 K HA 0.683 5.003 4.320 -0.000 0.000 0.266 18 K C -1.406 174.990 176.600 -0.340 0.000 0.975 18 K CA -0.350 55.856 56.287 -0.134 0.000 0.865 18 K CB 1.631 34.082 32.500 -0.082 0.000 1.087 18 K HN 0.536 nan 8.250 nan 0.000 0.446 19 Y N 0.399 120.668 120.300 -0.052 0.000 2.477 19 Y HA 0.247 4.797 4.550 -0.000 0.000 0.347 19 Y C 0.014 175.882 175.900 -0.053 0.000 0.981 19 Y CA -0.977 57.112 58.100 -0.019 0.000 1.033 19 Y CB 1.488 39.966 38.460 0.030 0.000 1.245 19 Y HN 0.468 nan 8.280 nan 0.000 0.455 20 H N 3.797 123.031 119.070 0.274 0.000 2.517 20 H HA 0.539 5.095 4.556 -0.000 0.000 0.317 20 H C -0.824 174.637 175.328 0.222 0.000 1.080 20 H CA -0.102 56.105 56.048 0.264 0.000 1.301 20 H CB 1.296 31.233 29.762 0.292 0.000 1.425 20 H HN 0.581 nan 8.280 nan 0.000 0.471 21 I N 3.581 124.292 120.570 0.236 0.000 2.533 21 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 21 I C -0.671 175.435 176.117 -0.019 0.000 1.056 21 I CA -0.746 60.665 61.300 0.184 0.000 1.057 21 I CB 2.257 40.404 38.000 0.245 0.000 1.240 21 I HN 0.138 nan 8.210 nan 0.000 0.423 22 V N 5.161 125.110 119.914 0.058 0.000 2.808 22 V HA 0.559 4.679 4.120 -0.000 0.000 0.308 22 V C -1.492 174.648 176.094 0.077 0.000 1.099 22 V CA -0.530 61.705 62.300 -0.107 0.000 0.920 22 V CB 1.932 33.644 31.823 -0.186 0.000 1.014 22 V HN 0.857 nan 8.190 nan 0.000 0.425 23 W N 3.230 124.482 121.300 -0.079 0.000 3.118 23 W HA 0.846 5.506 4.660 -0.000 0.000 0.328 23 W C -1.333 175.161 176.519 -0.041 0.000 1.239 23 W CA -1.068 56.210 57.345 -0.111 0.000 1.176 23 W CB 0.816 30.109 29.460 -0.278 0.000 1.433 23 W HN 0.549 nan 8.180 nan 0.000 0.562 24 C N 2.241 121.735 119.300 0.323 0.000 2.667 24 C HA 0.727 5.187 4.460 -0.000 0.000 0.323 24 C C -1.942 173.380 174.990 0.553 0.000 1.214 24 C CA -1.366 57.857 59.018 0.342 0.000 1.721 24 C CB 1.871 29.741 27.740 0.218 0.000 2.275 24 C HN 0.423 nan 8.230 nan 0.000 0.491 25 P HA 0.153 nan 4.420 nan 0.000 0.271 25 P C -0.702 176.732 177.300 0.224 0.000 1.233 25 P CA -0.266 63.102 63.100 0.446 0.000 0.789 25 P CB 0.479 32.317 31.700 0.229 0.000 0.951 26 K N 1.314 121.753 120.400 0.066 0.000 2.485 26 K HA -0.065 4.255 4.320 -0.000 0.000 0.277 26 K C -0.192 176.374 176.600 -0.057 0.000 0.990 26 K CA 0.640 56.848 56.287 -0.132 0.000 0.994 26 K CB -1.127 31.205 32.500 -0.280 0.000 0.906 26 K HN 0.507 nan 8.250 nan 0.000 0.488 27 Y N 1.218 121.560 120.300 0.070 0.000 4.705 27 Y HA -0.397 4.153 4.550 -0.000 0.000 0.226 27 Y C 0.719 176.658 175.900 0.065 0.000 1.039 27 Y CA 0.934 59.068 58.100 0.055 0.000 1.968 27 Y CB -1.327 37.155 38.460 0.037 0.000 1.614 27 Y HN 0.852 nan 8.280 nan 0.000 0.619 28 R N -0.251 120.360 120.500 0.184 0.000 3.641 28 R HA -0.228 4.112 4.340 -0.000 0.000 0.286 28 R C 0.059 176.454 176.300 0.158 0.000 1.153 28 R CA 0.836 57.034 56.100 0.163 0.000 0.775 28 R CB -0.636 29.741 30.300 0.129 0.000 1.215 28 R HN 0.295 nan 8.270 nan 0.000 0.474 29 R N 1.463 122.066 120.500 0.171 0.000 2.522 29 R HA 0.022 4.362 4.340 -0.000 0.000 0.284 29 R C 0.125 176.491 176.300 0.109 0.000 1.032 29 R CA 0.532 56.714 56.100 0.137 0.000 1.049 29 R CB 0.445 30.829 30.300 0.140 0.000 0.956 29 R HN 0.072 nan 8.270 nan 0.000 0.422 30 K N 3.891 124.341 120.400 0.084 0.000 2.243 30 K HA 0.033 4.353 4.320 -0.000 0.000 0.232 30 K C 0.611 177.241 176.600 0.050 0.000 1.237 30 K CA -0.018 56.309 56.287 0.067 0.000 1.161 30 K CB 0.063 32.594 32.500 0.050 0.000 1.505 30 K HN 0.488 nan 8.250 nan 0.000 0.271 31 V N -1.728 118.217 119.914 0.052 0.000 3.643 31 V HA 0.127 4.247 4.120 -0.000 0.000 0.280 31 V C 0.613 176.706 176.094 -0.002 0.000 1.351 31 V CA -0.116 62.203 62.300 0.032 0.000 1.073 31 V CB -0.254 31.581 31.823 0.019 0.000 0.863 31 V HN 0.382 nan 8.190 nan 0.000 0.436 32 L N 4.062 125.297 121.223 0.020 0.000 2.376 32 L HA 0.470 4.810 4.340 -0.000 0.000 0.250 32 L C -0.154 176.703 176.870 -0.022 0.000 1.335 32 L CA 0.010 54.854 54.840 0.007 0.000 1.214 32 L CB -0.208 41.873 42.059 0.037 0.000 1.395 32 L HN 0.451 nan 8.230 nan 0.000 0.424 33 V N -2.375 117.516 119.914 -0.038 0.000 3.206 33 V HA 0.951 5.071 4.120 -0.000 0.000 0.305 33 V C 0.658 176.723 176.094 -0.048 0.000 1.257 33 V CA -0.156 62.123 62.300 -0.035 0.000 1.057 33 V CB 1.085 32.895 31.823 -0.023 0.000 1.075 33 V HN 0.560 nan 8.190 nan 0.000 0.443 34 G N 1.078 109.861 108.800 -0.029 0.000 2.627 34 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.312 34 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.312 34 G C 1.240 176.126 174.900 -0.023 0.000 1.299 34 G CA 2.067 47.157 45.100 -0.018 0.000 0.989 34 G HN 2.418 nan 8.290 nan 0.000 0.547 35 A N -1.422 121.396 122.820 -0.004 0.000 1.884 35 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 35 A C 2.833 180.355 177.584 -0.102 0.000 1.197 35 A CA 4.002 56.066 52.037 0.045 0.000 0.637 35 A CB -1.001 18.139 19.000 0.234 0.000 0.827 35 A HN 1.519 nan 8.150 nan 0.000 0.450 36 V N 0.246 119.890 119.914 -0.451 0.000 2.324 36 V HA -0.326 3.794 4.120 -0.000 0.000 0.250 36 V C 2.588 178.580 176.094 -0.169 0.000 1.060 36 V CA 2.549 64.504 62.300 -0.574 0.000 1.042 36 V CB -0.827 30.625 31.823 -0.620 0.000 0.650 36 V HN 0.837 nan 8.190 nan 0.000 0.450 37 E N -0.301 119.843 120.200 -0.092 0.000 2.051 37 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 37 E C 2.283 178.893 176.600 0.016 0.000 0.991 37 E CA 1.667 58.056 56.400 -0.020 0.000 0.799 37 E CB -0.174 29.511 29.700 -0.025 0.000 0.748 37 E HN 0.559 nan 8.360 nan 0.000 0.449 38 M N 0.066 119.679 119.600 0.022 0.000 2.065 38 M HA -0.147 4.333 4.480 -0.000 0.000 0.259 38 M C 2.487 178.837 176.300 0.082 0.000 1.069 38 M CA 1.383 56.714 55.300 0.051 0.000 1.110 38 M CB -0.246 32.390 32.600 0.060 0.000 1.328 38 M HN 0.026 nan 8.290 nan 0.000 0.405 39 R N 0.410 120.979 120.500 0.114 0.000 2.120 39 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 39 R C 2.120 178.509 176.300 0.149 0.000 1.123 39 R CA 1.114 57.309 56.100 0.160 0.000 0.975 39 R CB -1.233 29.234 30.300 0.278 0.000 0.866 39 R HN 0.338 nan 8.270 nan 0.000 0.446 40 L N 1.683 122.984 121.223 0.131 0.000 1.994 40 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 40 L C 1.899 178.858 176.870 0.149 0.000 1.071 40 L CA 1.919 56.862 54.840 0.171 0.000 0.745 40 L CB -0.406 41.764 42.059 0.184 0.000 0.892 40 L HN -0.027 nan 8.230 nan 0.000 0.431 41 K N -0.449 120.012 120.400 0.103 0.000 2.057 41 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 41 K C 1.934 178.594 176.600 0.100 0.000 1.049 41 K CA 1.774 58.114 56.287 0.087 0.000 0.931 41 K CB -0.227 32.307 32.500 0.056 0.000 0.714 41 K HN 0.509 nan 8.250 nan 0.000 0.440 42 E N 0.876 121.134 120.200 0.097 0.000 2.058 42 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 42 E C 2.132 178.797 176.600 0.108 0.000 0.997 42 E CA 1.218 57.674 56.400 0.093 0.000 0.801 42 E CB -0.261 29.493 29.700 0.089 0.000 0.746 42 E HN 0.307 nan 8.360 nan 0.000 0.450 43 I N 1.369 122.015 120.570 0.127 0.000 2.163 43 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 43 I C 2.343 178.550 176.117 0.152 0.000 1.085 43 I CA 0.805 62.187 61.300 0.135 0.000 1.347 43 I CB -0.301 37.793 38.000 0.157 0.000 1.044 43 I HN 0.128 nan 8.210 nan 0.000 0.408 44 I N 0.337 121.011 120.570 0.173 0.000 2.361 44 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 44 I C 2.546 178.796 176.117 0.221 0.000 1.133 44 I CA 1.378 62.807 61.300 0.214 0.000 1.413 44 I CB -1.356 36.776 38.000 0.220 0.000 1.073 44 I HN 0.381 nan 8.210 nan 0.000 0.424 45 Q N 0.933 120.826 119.800 0.155 0.000 2.079 45 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 45 Q C 2.096 178.162 176.000 0.110 0.000 0.974 45 Q CA 1.282 57.158 55.803 0.121 0.000 0.840 45 Q CB -0.109 28.681 28.738 0.086 0.000 0.898 45 Q HN 0.620 nan 8.270 nan 0.000 0.430 46 E N -0.042 120.222 120.200 0.108 0.000 2.072 46 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 46 E C 2.147 178.811 176.600 0.107 0.000 0.985 46 E CA 1.069 57.523 56.400 0.089 0.000 0.801 46 E CB 0.059 29.807 29.700 0.080 0.000 0.750 46 E HN 0.078 nan 8.360 nan 0.000 0.452 47 V N 1.596 121.602 119.914 0.154 0.000 2.427 47 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 47 V C 2.354 178.593 176.094 0.243 0.000 1.051 47 V CA 1.731 64.147 62.300 0.193 0.000 1.048 47 V CB -0.667 31.284 31.823 0.214 0.000 0.666 47 V HN 0.292 nan 8.190 nan 0.000 0.456 48 A N 0.079 123.056 122.820 0.261 0.000 1.902 48 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 48 A C 2.344 179.921 177.584 -0.012 0.000 1.181 48 A CA 2.207 54.302 52.037 0.096 0.000 0.623 48 A CB -0.448 18.573 19.000 0.036 0.000 0.818 48 A HN 0.532 nan 8.150 nan 0.000 0.443 49 K N -0.144 120.266 120.400 0.018 0.000 2.097 49 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 49 K C 2.048 178.634 176.600 -0.025 0.000 1.050 49 K CA 1.567 57.847 56.287 -0.011 0.000 0.938 49 K CB -0.168 32.337 32.500 0.009 0.000 0.718 49 K HN 0.620 nan 8.250 nan 0.000 0.442 50 E N 0.140 120.343 120.200 0.005 0.000 2.106 50 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 50 E C 1.019 177.582 176.600 -0.060 0.000 0.984 50 E CA 0.896 57.291 56.400 -0.008 0.000 0.806 50 E CB 0.139 29.856 29.700 0.028 0.000 0.750 50 E HN 0.217 nan 8.360 nan 0.000 0.458 51 L N 0.939 122.123 121.223 -0.064 0.000 2.629 51 L HA 0.233 4.573 4.340 -0.000 0.000 0.230 51 L C 0.359 177.002 176.870 -0.379 0.000 1.151 51 L CA 0.474 55.181 54.840 -0.221 0.000 0.924 51 L CB -0.151 41.910 42.059 0.004 0.000 1.137 51 L HN 0.091 nan 8.230 nan 0.000 0.457 52 R N -1.960 118.397 120.500 -0.238 0.000 3.758 52 R HA -0.151 4.189 4.340 -0.000 0.000 0.299 52 R C -0.191 175.963 176.300 -0.243 0.000 1.182 52 R CA 0.273 56.239 56.100 -0.222 0.000 0.809 52 R CB -2.525 27.623 30.300 -0.252 0.000 1.249 52 R HN 0.112 nan 8.270 nan 0.000 0.497 53 V N 1.055 120.810 119.914 -0.264 0.000 2.465 53 V HA 0.158 4.278 4.120 -0.000 0.000 0.279 53 V C 0.618 176.553 176.094 -0.266 0.000 1.045 53 V CA -0.476 61.614 62.300 -0.349 0.000 0.938 53 V CB 1.723 33.128 31.823 -0.697 0.000 0.986 53 V HN 0.082 nan 8.190 nan 0.000 0.467 54 E N 4.432 124.501 120.200 -0.217 0.000 2.089 54 E HA 0.340 4.690 4.350 -0.000 0.000 0.284 54 E C -0.594 175.947 176.600 -0.099 0.000 1.023 54 E CA -0.099 56.233 56.400 -0.113 0.000 0.819 54 E CB 0.615 30.283 29.700 -0.054 0.000 1.076 54 E HN 0.570 nan 8.360 nan 0.000 0.396 55 I N 7.472 128.006 120.570 -0.061 0.000 2.294 55 I HA 0.093 4.263 4.170 -0.000 0.000 0.295 55 I C 1.077 177.200 176.117 0.009 0.000 1.098 55 I CA -0.152 61.138 61.300 -0.017 0.000 1.277 55 I CB 0.427 38.443 38.000 0.027 0.000 1.434 55 I HN 0.703 nan 8.210 nan 0.000 0.498 56 I N 4.511 125.089 120.570 0.012 0.000 2.286 56 I HA -0.092 4.078 4.170 -0.000 0.000 0.245 56 I C 0.635 176.762 176.117 0.017 0.000 1.104 56 I CA 1.320 62.631 61.300 0.018 0.000 1.397 56 I CB 0.041 38.050 38.000 0.015 0.000 1.072 56 I HN 0.594 nan 8.210 nan 0.000 0.417 57 E N 0.091 120.304 120.200 0.022 0.000 2.366 57 E HA 0.617 4.967 4.350 -0.000 0.000 0.278 57 E C -1.034 175.587 176.600 0.036 0.000 0.923 57 E CA -0.601 55.808 56.400 0.016 0.000 0.761 57 E CB 3.085 32.783 29.700 -0.003 0.000 1.231 57 E HN -0.007 nan 8.360 nan 0.000 0.443 58 M N 2.309 121.920 119.600 0.018 0.000 2.365 58 M HA 0.286 4.766 4.480 -0.000 0.000 0.287 58 M C -2.422 173.871 176.300 -0.013 0.000 1.154 58 M CA -0.177 55.138 55.300 0.024 0.000 0.941 58 M CB 2.078 34.702 32.600 0.040 0.000 1.704 58 M HN 0.581 nan 8.290 nan 0.000 0.479 59 Q N 1.533 121.315 119.800 -0.030 0.000 2.438 59 Q HA 0.670 5.010 4.340 -0.000 0.000 0.272 59 Q C -1.547 174.393 176.000 -0.100 0.000 0.994 59 Q CA -1.034 54.734 55.803 -0.059 0.000 0.887 59 Q CB 1.752 30.446 28.738 -0.073 0.000 1.432 59 Q HN 0.706 nan 8.270 nan 0.000 0.392 60 T N -1.999 112.478 114.554 -0.128 0.000 2.938 60 T HA 0.743 5.093 4.350 -0.000 0.000 0.285 60 T C -0.711 173.836 174.700 -0.255 0.000 1.028 60 T CA -0.437 61.534 62.100 -0.214 0.000 1.005 60 T CB 1.571 70.357 68.868 -0.136 0.000 1.157 60 T HN 0.713 nan 8.240 nan 0.000 0.550 61 D N -0.830 119.348 120.400 -0.370 0.000 3.036 61 D HA 0.229 4.869 4.640 -0.000 0.000 0.244 61 D C 0.376 176.581 176.300 -0.159 0.000 1.337 61 D CA -0.467 53.377 54.000 -0.260 0.000 0.829 61 D CB -0.363 40.284 40.800 -0.255 0.000 1.478 61 D HN 0.849 nan 8.370 nan 0.000 0.570 62 K N 0.186 120.539 120.400 -0.078 0.000 10.392 62 K HA -0.274 4.046 4.320 -0.000 0.000 0.519 62 K C 0.220 176.844 176.600 0.040 0.000 0.376 62 K CA 2.214 58.498 56.287 -0.005 0.000 1.951 62 K CB -1.180 31.334 32.500 0.024 0.000 0.744 62 K HN 0.446 nan 8.250 nan 0.000 1.160 63 D N 1.051 121.513 120.400 0.104 0.000 2.501 63 D HA 0.074 4.714 4.640 -0.000 0.000 0.226 63 D C -0.023 176.441 176.300 0.273 0.000 1.198 63 D CA -0.030 54.079 54.000 0.181 0.000 0.830 63 D CB -0.134 40.772 40.800 0.178 0.000 1.014 63 D HN 0.589 nan 8.370 nan 0.000 0.496 64 H N -1.849 117.243 119.070 0.035 0.000 3.020 64 H HA 0.296 4.852 4.556 0.000 0.000 0.303 64 H C -1.873 173.377 175.328 -0.131 0.000 1.332 64 H CA -1.008 55.015 56.048 -0.042 0.000 1.282 64 H CB 0.165 29.889 29.762 -0.064 0.000 1.928 64 H HN 0.033 nan 8.280 nan 0.000 0.519 65 I N 2.107 122.465 120.570 -0.353 0.000 2.441 65 I HA 0.341 4.511 4.170 -0.000 0.000 0.295 65 I C -1.107 174.804 176.117 -0.343 0.000 0.994 65 I CA -0.659 60.374 61.300 -0.445 0.000 1.144 65 I CB 1.298 38.910 38.000 -0.647 0.000 1.314 65 I HN 0.664 nan 8.210 nan 0.000 0.445 66 H N 8.222 127.142 119.070 -0.250 0.000 2.539 66 H HA 0.556 5.112 4.556 0.000 0.000 0.332 66 H C -1.459 173.824 175.328 -0.075 0.000 1.031 66 H CA -0.530 55.458 56.048 -0.100 0.000 1.206 66 H CB 1.440 31.210 29.762 0.014 0.000 1.446 66 H HN 0.531 nan 8.280 nan 0.000 0.496 67 I N 5.492 126.228 120.570 0.276 0.000 2.509 67 I HA 0.161 4.331 4.170 -0.000 0.000 0.293 67 I C -0.775 175.524 176.117 0.303 0.000 1.020 67 I CA -1.099 60.344 61.300 0.237 0.000 1.088 67 I CB 2.424 40.517 38.000 0.156 0.000 1.267 67 I HN 0.314 nan 8.210 nan 0.000 0.430 68 L N 6.544 127.876 121.223 0.183 0.000 2.337 68 L HA 0.776 5.116 4.340 -0.000 0.000 0.269 68 L C -0.381 176.512 176.870 0.038 0.000 1.018 68 L CA -0.021 54.848 54.840 0.048 0.000 0.876 68 L CB 0.790 42.835 42.059 -0.023 0.000 1.236 68 L HN 0.685 nan 8.230 nan 0.000 0.436 69 A N 3.150 126.008 122.820 0.064 0.000 2.354 69 A HA 0.722 5.042 4.320 -0.000 0.000 0.321 69 A C -1.288 176.327 177.584 0.053 0.000 1.125 69 A CA -0.598 51.449 52.037 0.017 0.000 0.799 69 A CB 1.210 20.177 19.000 -0.055 0.000 1.293 69 A HN 0.644 nan 8.150 nan 0.000 0.452 70 D N 0.602 120.993 120.400 -0.016 0.000 2.481 70 D HA 0.599 5.239 4.640 -0.000 0.000 0.246 70 D C -0.996 175.260 176.300 -0.073 0.000 1.109 70 D CA -0.036 53.971 54.000 0.011 0.000 0.845 70 D CB 0.589 41.379 40.800 -0.016 0.000 1.160 70 D HN 0.394 nan 8.370 nan 0.000 0.534 71 I N 2.076 122.653 120.570 0.011 0.000 2.545 71 I HA 0.240 4.410 4.170 -0.000 0.000 0.292 71 I C -0.066 175.972 176.117 -0.131 0.000 1.040 71 I CA -1.180 60.079 61.300 -0.069 0.000 1.068 71 I CB 1.947 39.906 38.000 -0.068 0.000 1.251 71 I HN 0.331 nan 8.210 nan 0.000 0.424 72 D N 8.353 128.639 120.400 -0.190 0.000 2.451 72 D HA 0.006 4.646 4.640 -0.000 0.000 0.254 72 D C -1.340 174.762 176.300 -0.330 0.000 1.204 72 D CA -1.276 52.472 54.000 -0.421 0.000 0.896 72 D CB 1.354 42.043 40.800 -0.186 0.000 1.136 72 D HN 0.297 nan 8.370 nan 0.000 0.499 73 P HA -0.142 nan 4.420 nan 0.000 0.218 73 P C 0.985 178.209 177.300 -0.127 0.000 1.146 73 P CA 0.772 63.725 63.100 -0.245 0.000 0.820 73 P CB 0.314 31.851 31.700 -0.272 0.000 0.778 74 S N -1.939 113.692 115.700 -0.116 0.000 2.603 74 S HA 0.039 4.509 4.470 -0.000 0.000 0.220 74 S C 1.245 175.876 174.600 0.051 0.000 0.967 74 S CA -0.049 58.138 58.200 -0.022 0.000 0.920 74 S CB -0.739 62.462 63.200 0.001 0.000 0.773 74 S HN 0.096 nan 8.310 nan 0.000 0.529 75 F N 2.013 121.887 119.950 -0.127 0.000 2.317 75 F HA 0.417 4.944 4.527 0.000 0.000 0.290 75 F C 1.059 176.804 175.800 -0.091 0.000 1.075 75 F CA 0.844 58.784 58.000 -0.100 0.000 1.380 75 F CB -0.206 38.728 39.000 -0.109 0.000 1.093 75 F HN 0.185 nan 8.300 nan 0.000 0.524 76 G N 0.725 109.368 108.800 -0.261 0.000 3.439 76 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 76 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 76 G C 0.342 175.010 174.900 -0.388 0.000 1.075 76 G CA -0.370 44.521 45.100 -0.348 0.000 0.926 76 G HN 0.311 nan 8.290 nan 0.000 0.485 77 V N 3.818 123.531 119.914 -0.334 0.000 2.277 77 V HA -0.343 3.777 4.120 -0.000 0.000 0.253 77 V C 3.059 179.034 176.094 -0.198 0.000 1.067 77 V CA 2.673 64.775 62.300 -0.330 0.000 1.047 77 V CB -0.511 31.008 31.823 -0.506 0.000 0.649 77 V HN 0.808 nan 8.190 nan 0.000 0.447 78 M N -0.625 118.840 119.600 -0.225 0.000 2.446 78 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 78 M C 1.974 178.141 176.300 -0.223 0.000 1.066 78 M CA 1.388 56.566 55.300 -0.203 0.000 1.087 78 M CB -1.155 31.335 32.600 -0.183 0.000 1.406 78 M HN 0.417 nan 8.290 nan 0.000 0.459 79 K N -0.970 119.247 120.400 -0.306 0.000 2.228 79 K HA -0.079 4.241 4.320 -0.000 0.000 0.202 79 K C 1.812 178.370 176.600 -0.070 0.000 1.051 79 K CA 0.781 56.878 56.287 -0.317 0.000 0.960 79 K CB -0.126 31.917 32.500 -0.762 0.000 0.743 79 K HN 0.196 nan 8.250 nan 0.000 0.458 80 F N 1.711 121.591 119.950 -0.116 0.000 2.187 80 F HA 0.008 4.535 4.527 -0.000 0.000 0.295 80 F C 1.696 177.475 175.800 -0.035 0.000 1.091 80 F CA 0.859 58.888 58.000 0.048 0.000 1.308 80 F CB -0.158 38.896 39.000 0.091 0.000 1.030 80 F HN -0.168 nan 8.300 nan 0.000 0.487 81 I N 0.407 120.755 120.570 -0.371 0.000 2.252 81 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 81 I C 2.596 178.390 176.117 -0.539 0.000 1.102 81 I CA 1.085 62.053 61.300 -0.554 0.000 1.385 81 I CB -0.594 37.204 38.000 -0.336 0.000 1.064 81 I HN 0.043 nan 8.210 nan 0.000 0.414 82 K N 1.129 121.325 120.400 -0.339 0.000 2.020 82 K HA -0.188 4.132 4.320 -0.000 0.000 0.212 82 K C 1.996 178.453 176.600 -0.238 0.000 1.050 82 K CA 2.395 58.521 56.287 -0.269 0.000 0.929 82 K CB -0.593 31.799 32.500 -0.180 0.000 0.714 82 K HN 0.258 nan 8.250 nan 0.000 0.443 83 T N 1.039 115.485 114.554 -0.179 0.000 2.777 83 T HA -0.039 4.311 4.350 -0.000 0.000 0.266 83 T C 1.968 176.578 174.700 -0.150 0.000 1.040 83 T CA 1.385 63.425 62.100 -0.101 0.000 1.141 83 T CB -0.326 68.549 68.868 0.011 0.000 0.868 83 T HN 0.374 nan 8.240 nan 0.000 0.444 84 A N 2.101 124.733 122.820 -0.315 0.000 1.851 84 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 84 A C 2.298 179.710 177.584 -0.287 0.000 1.195 84 A CA 1.730 53.585 52.037 -0.304 0.000 0.622 84 A CB -0.510 18.160 19.000 -0.550 0.000 0.831 84 A HN 0.440 nan 8.150 nan 0.000 0.444 85 K N -0.892 119.114 120.400 -0.657 0.000 2.026 85 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 85 K C 2.191 178.771 176.600 -0.033 0.000 1.048 85 K CA 1.070 56.975 56.287 -0.637 0.000 0.929 85 K CB -0.532 31.317 32.500 -1.085 0.000 0.713 85 K HN 0.466 nan 8.250 nan 0.000 0.439 86 G N 1.485 110.218 108.800 -0.112 0.000 2.491 86 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 86 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 86 G C 1.508 176.427 174.900 0.032 0.000 1.180 86 G CA 1.074 46.160 45.100 -0.023 0.000 0.774 86 G HN 0.250 nan 8.290 nan 0.000 0.562 87 R N 0.656 121.173 120.500 0.029 0.000 2.066 87 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 87 R C 3.010 179.374 176.300 0.107 0.000 1.131 87 R CA 1.976 58.110 56.100 0.057 0.000 0.955 87 R CB -0.455 29.877 30.300 0.054 0.000 0.851 87 R HN 0.461 nan 8.270 nan 0.000 0.432 88 S N -0.162 115.644 115.700 0.177 0.000 2.374 88 S HA -0.210 4.260 4.470 -0.000 0.000 0.227 88 S C 2.124 176.845 174.600 0.203 0.000 1.037 88 S CA 1.756 60.112 58.200 0.260 0.000 1.024 88 S CB -0.660 62.810 63.200 0.451 0.000 0.861 88 S HN 0.427 nan 8.310 nan 0.000 0.456 89 S N 1.651 117.469 115.700 0.198 0.000 2.356 89 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 89 S C 2.247 176.829 174.600 -0.032 0.000 1.032 89 S CA 1.057 59.232 58.200 -0.041 0.000 1.005 89 S CB -0.592 62.574 63.200 -0.057 0.000 0.867 89 S HN 0.520 nan 8.310 nan 0.000 0.449 90 R N 0.876 121.383 120.500 0.012 0.000 2.073 90 R HA 0.006 4.346 4.340 -0.000 0.000 0.234 90 R C 2.267 178.573 176.300 0.011 0.000 1.134 90 R CA 1.788 57.889 56.100 0.002 0.000 0.952 90 R CB -0.980 29.326 30.300 0.010 0.000 0.850 90 R HN 0.579 nan 8.270 nan 0.000 0.433 91 I N 0.767 121.360 120.570 0.039 0.000 2.133 91 I HA -0.299 3.871 4.170 -0.000 0.000 0.238 91 I C 2.477 178.634 176.117 0.066 0.000 1.074 91 I CA 1.021 62.350 61.300 0.047 0.000 1.342 91 I CB -0.432 37.613 38.000 0.075 0.000 1.053 91 I HN 0.117 nan 8.210 nan 0.000 0.404 92 L N 0.363 121.654 121.223 0.113 0.000 2.013 92 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 92 L C 2.702 179.667 176.870 0.158 0.000 1.073 92 L CA 1.658 56.620 54.840 0.204 0.000 0.753 92 L CB -0.648 41.471 42.059 0.099 0.000 0.890 92 L HN 0.216 nan 8.230 nan 0.000 0.432 93 R N -0.797 119.710 120.500 0.012 0.000 2.237 93 R HA -0.139 4.201 4.340 -0.000 0.000 0.219 93 R C 2.237 178.524 176.300 -0.021 0.000 1.080 93 R CA 0.719 56.800 56.100 -0.031 0.000 0.995 93 R CB -0.061 30.193 30.300 -0.077 0.000 0.875 93 R HN 0.443 nan 8.270 nan 0.000 0.462 94 Q N -0.053 119.735 119.800 -0.019 0.000 2.250 94 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 94 Q C 1.256 177.192 176.000 -0.106 0.000 0.941 94 Q CA 0.932 56.706 55.803 -0.047 0.000 0.872 94 Q CB 0.481 29.198 28.738 -0.036 0.000 0.965 94 Q HN 0.355 nan 8.270 nan 0.000 0.480 95 E N -0.944 119.159 120.200 -0.162 0.000 2.250 95 E HA 0.001 4.351 4.350 -0.000 0.000 0.192 95 E C -0.657 175.481 176.600 -0.771 0.000 0.986 95 E CA 0.299 56.410 56.400 -0.483 0.000 0.849 95 E CB 0.491 29.805 29.700 -0.642 0.000 0.797 95 E HN 0.099 nan 8.360 nan 0.000 0.482 96 F N 0.302 120.208 119.950 -0.073 0.000 2.553 96 F HA 0.286 4.813 4.527 -0.000 0.000 0.335 96 F C 0.505 176.206 175.800 -0.165 0.000 1.148 96 F CA -0.902 57.035 58.000 -0.105 0.000 0.963 96 F CB 1.328 40.204 39.000 -0.206 0.000 1.217 96 F HN -0.245 nan 8.300 nan 0.000 0.441 97 N N 0.729 119.469 118.700 0.066 0.000 2.331 97 N HA -0.179 4.561 4.740 -0.000 0.000 0.180 97 N C 1.946 177.479 175.510 0.038 0.000 1.019 97 N CA 0.867 53.938 53.050 0.035 0.000 0.881 97 N CB -0.245 38.272 38.487 0.049 0.000 0.972 97 N HN 0.651 nan 8.380 nan 0.000 0.435 98 H N 0.311 119.428 119.070 0.078 0.000 2.518 98 H HA -0.006 4.550 4.556 -0.000 0.000 0.289 98 H C 1.466 176.811 175.328 0.030 0.000 1.051 98 H CA 0.725 56.801 56.048 0.047 0.000 1.280 98 H CB -0.362 29.426 29.762 0.043 0.000 1.380 98 H HN 0.297 nan 8.280 nan 0.000 0.566 99 L N 0.116 121.140 121.223 -0.331 0.000 2.375 99 L HA 0.042 4.382 4.340 -0.000 0.000 0.215 99 L C 2.749 179.546 176.870 -0.121 0.000 1.108 99 L CA 0.654 55.346 54.840 -0.247 0.000 0.830 99 L CB -0.064 41.809 42.059 -0.309 0.000 0.959 99 L HN 0.167 nan 8.230 nan 0.000 0.457 100 K N 0.172 120.526 120.400 -0.077 0.000 2.168 100 K HA -0.075 4.245 4.320 -0.000 0.000 0.201 100 K C 2.119 178.710 176.600 -0.015 0.000 1.049 100 K CA 1.446 57.706 56.287 -0.045 0.000 0.974 100 K CB 0.204 32.684 32.500 -0.034 0.000 0.792 100 K HN 0.257 nan 8.250 nan 0.000 0.463 101 T N -1.354 113.204 114.554 0.007 0.000 2.978 101 T HA 0.060 4.410 4.350 -0.000 0.000 0.262 101 T C 1.563 176.283 174.700 0.033 0.000 1.063 101 T CA 0.628 62.741 62.100 0.022 0.000 1.140 101 T CB 0.036 68.924 68.868 0.034 0.000 0.886 101 T HN 0.134 nan 8.240 nan 0.000 0.470 102 K N 0.440 120.867 120.400 0.044 0.000 2.400 102 K HA 0.359 4.679 4.320 -0.000 0.000 0.194 102 K C 0.097 176.743 176.600 0.076 0.000 1.033 102 K CA 0.229 56.551 56.287 0.058 0.000 1.021 102 K CB 0.192 32.739 32.500 0.077 0.000 0.808 102 K HN 0.371 nan 8.250 nan 0.000 0.505 103 L N 1.135 122.390 121.223 0.053 0.000 2.401 103 L HA 0.278 4.618 4.340 -0.000 0.000 0.266 103 L C -1.842 175.040 176.870 0.020 0.000 0.991 103 L CA -1.914 52.968 54.840 0.070 0.000 0.818 103 L CB 2.086 44.157 42.059 0.020 0.000 1.321 103 L HN -0.203 nan 8.230 nan 0.000 0.413 104 P HA -0.037 nan 4.420 nan 0.000 0.221 104 P C 0.246 177.518 177.300 -0.046 0.000 1.150 104 P CA 0.945 64.043 63.100 -0.003 0.000 0.800 104 P CB 0.300 32.007 31.700 0.012 0.000 0.787 105 T N -4.848 109.657 114.554 -0.083 0.000 2.792 105 T HA 0.337 4.687 4.350 -0.000 0.000 0.303 105 T C 0.469 175.052 174.700 -0.195 0.000 1.310 105 T CA -0.860 61.170 62.100 -0.118 0.000 1.007 105 T CB 1.207 70.019 68.868 -0.093 0.000 1.335 105 T HN -0.168 nan 8.240 nan 0.000 0.504 106 L N -1.149 119.881 121.223 -0.322 0.000 2.168 106 L HA 0.376 4.716 4.340 -0.000 0.000 0.203 106 L C 0.102 176.628 176.870 -0.574 0.000 1.078 106 L CA 0.471 54.944 54.840 -0.612 0.000 0.780 106 L CB 0.072 41.503 42.059 -1.047 0.000 0.939 106 L HN 0.667 nan 8.230 nan 0.000 0.451 107 W N -0.411 120.862 121.300 -0.045 0.000 2.848 107 W HA 0.355 5.015 4.660 -0.000 0.000 0.396 107 W C 0.482 176.949 176.519 -0.087 0.000 1.553 107 W CA -0.617 56.702 57.345 -0.045 0.000 1.488 107 W CB 0.389 29.767 29.460 -0.137 0.000 1.732 107 W HN -0.144 nan 8.180 nan 0.000 0.681 108 T N -2.516 112.170 114.554 0.220 0.000 2.841 108 T HA 0.245 4.595 4.350 -0.000 0.000 0.276 108 T C 0.188 174.901 174.700 0.022 0.000 1.003 108 T CA -0.857 61.281 62.100 0.062 0.000 0.995 108 T CB 0.960 69.857 68.868 0.049 0.000 1.260 108 T HN 0.602 nan 8.240 nan 0.000 0.581 109 N N -0.483 118.211 118.700 -0.009 0.000 2.313 109 N HA 0.156 4.896 4.740 -0.000 0.000 0.207 109 N C 0.280 175.772 175.510 -0.030 0.000 1.141 109 N CA -0.620 52.409 53.050 -0.035 0.000 0.830 109 N CB 0.357 38.823 38.487 -0.035 0.000 1.008 109 N HN 0.389 nan 8.380 nan 0.000 0.481 110 S N 0.420 116.120 115.700 -0.000 0.000 2.664 110 S HA 0.740 5.210 4.470 -0.000 0.000 0.304 110 S C -0.587 174.042 174.600 0.049 0.000 1.099 110 S CA -0.467 57.748 58.200 0.024 0.000 1.003 110 S CB 1.382 64.612 63.200 0.051 0.000 1.092 110 S HN 0.477 nan 8.310 nan 0.000 0.525 111 C N 1.547 120.896 119.300 0.081 0.000 3.275 111 C HA 0.725 5.185 4.460 -0.000 0.000 0.345 111 C C -1.512 173.586 174.990 0.179 0.000 1.257 111 C CA -1.273 57.838 59.018 0.155 0.000 1.203 111 C CB -0.139 27.662 27.740 0.101 0.000 1.492 111 C HN 0.893 nan 8.230 nan 0.000 0.484 112 F N 2.010 121.989 119.950 0.048 0.000 2.482 112 F HA 0.896 5.423 4.527 0.000 0.000 0.331 112 F C -0.715 175.111 175.800 0.044 0.000 1.115 112 F CA -0.961 57.053 58.000 0.022 0.000 0.955 112 F CB 1.020 40.010 39.000 -0.017 0.000 1.136 112 F HN 0.694 nan 8.300 nan 0.000 0.452 113 I N 5.241 125.459 120.570 -0.586 0.000 2.534 113 I HA 0.389 4.559 4.170 -0.000 0.000 0.288 113 I C -1.169 174.675 176.117 -0.455 0.000 1.077 113 I CA -0.645 60.477 61.300 -0.296 0.000 1.051 113 I CB 2.214 40.159 38.000 -0.091 0.000 1.234 113 I HN 0.651 nan 8.210 nan 0.000 0.425 114 S N 2.765 118.398 115.700 -0.112 0.000 2.571 114 S HA 0.593 5.063 4.470 -0.000 0.000 0.284 114 S C -0.334 174.326 174.600 0.100 0.000 1.128 114 S CA -0.666 57.516 58.200 -0.030 0.000 0.970 114 S CB 1.745 64.992 63.200 0.079 0.000 1.039 114 S HN 0.646 nan 8.310 nan 0.000 0.485 115 T N 0.387 114.935 114.554 -0.010 0.000 2.913 115 T HA 0.618 4.968 4.350 -0.000 0.000 0.297 115 T C -0.049 174.629 174.700 -0.037 0.000 1.029 115 T CA -0.639 61.362 62.100 -0.165 0.000 1.104 115 T CB 1.156 69.897 68.868 -0.211 0.000 0.964 115 T HN 1.082 nan 8.240 nan 0.000 0.532 116 V N 1.324 121.192 119.914 -0.076 0.000 2.925 116 V HA 0.877 4.997 4.120 -0.000 0.000 0.311 116 V C -0.037 176.044 176.094 -0.021 0.000 1.104 116 V CA 0.625 62.942 62.300 0.029 0.000 0.954 116 V CB 1.526 33.434 31.823 0.141 0.000 1.022 116 V HN 1.648 nan 8.190 nan 0.000 0.427 117 G N 3.112 111.920 108.800 0.014 0.000 2.312 117 G HA2 0.493 4.453 3.960 -0.000 0.000 0.347 117 G HA3 0.493 4.453 3.960 -0.000 0.000 0.347 117 G C -0.408 174.499 174.900 0.012 0.000 1.564 117 G CA -0.094 45.010 45.100 0.007 0.000 0.981 117 G HN 1.360 nan 8.290 nan 0.000 0.678 118 G N -0.599 108.210 108.800 0.015 0.000 2.568 118 G HA2 0.862 4.822 3.960 -0.000 0.000 0.293 118 G HA3 0.862 4.822 3.960 -0.000 0.000 0.293 118 G C 0.747 175.654 174.900 0.012 0.000 1.347 118 G CA 0.532 45.641 45.100 0.015 0.000 1.039 118 G HN 2.042 nan 8.290 nan 0.000 0.523 119 A N 0.347 123.175 122.820 0.013 0.000 2.531 119 A HA 0.419 4.739 4.320 -0.000 0.000 0.236 119 A C -0.202 177.393 177.584 0.017 0.000 1.062 119 A CA -0.277 51.768 52.037 0.014 0.000 0.760 119 A CB 0.153 19.162 19.000 0.015 0.000 0.995 119 A HN 0.528 nan 8.150 nan 0.000 0.501 120 P HA -0.041 nan 4.420 nan 0.000 0.219 120 P C 1.346 178.666 177.300 0.033 0.000 1.154 120 P CA 0.569 63.685 63.100 0.026 0.000 0.826 120 P CB -0.127 31.588 31.700 0.025 0.000 0.795 121 L N -0.456 120.785 121.223 0.031 0.000 3.707 121 L HA -0.416 3.924 4.340 -0.000 0.000 0.053 121 L C 2.261 179.156 176.870 0.040 0.000 4.106 121 L CA 2.326 57.185 54.840 0.032 0.000 0.976 121 L CB -1.925 40.149 42.059 0.025 0.000 3.354 121 L HN 0.138 nan 8.230 nan 0.000 0.738 122 N N -0.432 118.290 118.700 0.038 0.000 2.244 122 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 122 N C 1.481 177.028 175.510 0.061 0.000 1.016 122 N CA 1.646 54.721 53.050 0.042 0.000 0.866 122 N CB 0.148 38.655 38.487 0.034 0.000 0.980 122 N HN 0.305 nan 8.380 nan 0.000 0.430 123 V N 0.790 120.744 119.914 0.067 0.000 2.515 123 V HA -0.150 3.970 4.120 -0.000 0.000 0.250 123 V C 2.360 178.537 176.094 0.138 0.000 1.058 123 V CA 0.993 63.352 62.300 0.097 0.000 1.064 123 V CB -0.243 31.625 31.823 0.075 0.000 0.675 123 V HN 0.133 nan 8.190 nan 0.000 0.461 124 V N 0.108 120.089 119.914 0.111 0.000 2.453 124 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 124 V C 2.400 178.589 176.094 0.158 0.000 1.048 124 V CA 2.144 64.531 62.300 0.145 0.000 1.049 124 V CB -0.612 31.267 31.823 0.093 0.000 0.672 124 V HN 0.583 nan 8.190 nan 0.000 0.457 125 K N 0.059 120.516 120.400 0.096 0.000 2.097 125 K HA -0.224 4.096 4.320 -0.000 0.000 0.205 125 K C 2.172 178.795 176.600 0.039 0.000 1.050 125 K CA 1.647 57.970 56.287 0.060 0.000 0.938 125 K CB -0.088 32.436 32.500 0.039 0.000 0.718 125 K HN 0.514 nan 8.250 nan 0.000 0.442 126 Q N -0.842 118.993 119.800 0.059 0.000 2.172 126 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 126 Q C 1.872 177.817 176.000 -0.091 0.000 0.964 126 Q CA 1.422 57.233 55.803 0.012 0.000 0.855 126 Q CB -0.199 28.594 28.738 0.092 0.000 0.918 126 Q HN 0.392 nan 8.270 nan 0.000 0.444 127 Y N 1.359 121.627 120.300 -0.053 0.000 2.114 127 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 127 Y C 1.795 177.633 175.900 -0.103 0.000 1.143 127 Y CA 1.515 59.576 58.100 -0.066 0.000 1.135 127 Y CB -0.191 38.331 38.460 0.103 0.000 0.980 127 Y HN -0.004 nan 8.280 nan 0.000 0.499 128 I N 0.076 120.573 120.570 -0.122 0.000 2.142 128 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 128 I C 2.379 178.374 176.117 -0.203 0.000 1.078 128 I CA 1.827 63.022 61.300 -0.175 0.000 1.343 128 I CB -0.563 37.432 38.000 -0.009 0.000 1.046 128 I HN 0.196 nan 8.210 nan 0.000 0.405 129 E N 1.601 121.711 120.200 -0.150 0.000 2.171 129 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 129 E C 1.534 178.032 176.600 -0.170 0.000 0.997 129 E CA 1.494 57.816 56.400 -0.129 0.000 0.810 129 E CB -0.197 29.450 29.700 -0.089 0.000 0.738 129 E HN 0.402 nan 8.360 nan 0.000 0.467 130 N N 0.398 118.919 118.700 -0.299 0.000 2.322 130 N HA -0.013 4.727 4.740 -0.000 0.000 0.194 130 N C -0.326 175.129 175.510 -0.091 0.000 1.126 130 N CA 0.083 52.967 53.050 -0.277 0.000 0.845 130 N CB 0.311 38.403 38.487 -0.658 0.000 0.976 130 N HN 0.191 nan 8.380 nan 0.000 0.475 131 Q N 1.118 120.808 119.800 -0.183 0.000 2.327 131 Q HA 0.159 4.499 4.340 -0.000 0.000 0.254 131 Q C 0.292 176.209 176.000 -0.138 0.000 0.952 131 Q CA 0.141 55.830 55.803 -0.189 0.000 0.884 131 Q CB 1.022 29.585 28.738 -0.293 0.000 1.224 131 Q HN 0.267 nan 8.270 nan 0.000 0.422 132 Q N 1.315 121.001 119.800 -0.191 0.000 2.352 132 Q HA 0.052 4.392 4.340 -0.000 0.000 0.260 132 Q C 0.670 176.596 176.000 -0.124 0.000 0.976 132 Q CA 0.144 55.870 55.803 -0.127 0.000 0.881 132 Q CB 0.390 29.029 28.738 -0.165 0.000 1.235 132 Q HN 0.658 nan 8.270 nan 0.000 0.419 133 N N -0.552 118.101 118.700 -0.079 0.000 2.203 133 N HA 0.058 4.798 4.740 -0.000 0.000 0.207 133 N C -0.636 174.839 175.510 -0.058 0.000 1.130 133 N CA -0.087 52.922 53.050 -0.069 0.000 0.861 133 N CB 0.632 39.088 38.487 -0.052 0.000 1.005 133 N HN 0.466 nan 8.380 nan 0.000 0.507 134 S N -0.751 114.912 115.700 -0.060 0.000 2.656 134 S HA 0.177 4.647 4.470 -0.000 0.000 0.265 134 S C -0.854 173.718 174.600 -0.047 0.000 1.110 134 S CA -0.919 57.252 58.200 -0.048 0.000 0.821 134 S CB 0.574 63.754 63.200 -0.032 0.000 1.099 134 S HN -0.024 nan 8.310 nan 0.000 0.471 135 N N 0.120 118.798 118.700 -0.037 0.000 2.398 135 N HA 0.153 4.893 4.740 -0.000 0.000 0.188 135 N C 0.150 175.653 175.510 -0.012 0.000 1.122 135 N CA 0.036 53.068 53.050 -0.029 0.000 0.866 135 N CB -0.265 38.206 38.487 -0.027 0.000 0.970 135 N HN 0.432 nan 8.380 nan 0.000 0.462 136 R N 1.138 121.632 120.500 -0.010 0.000 2.697 136 R HA -0.036 4.304 4.340 -0.000 0.000 0.265 136 R C -1.217 175.089 176.300 0.009 0.000 1.009 136 R CA -0.837 55.262 56.100 -0.001 0.000 1.099 136 R CB 0.265 30.564 30.300 -0.003 0.000 0.965 136 R HN 0.004 nan 8.270 nan 0.000 0.428 137 P HA -0.244 nan 4.420 nan 0.000 0.216 137 P C 0.434 177.752 177.300 0.030 0.000 1.154 137 P CA 1.510 64.624 63.100 0.023 0.000 0.865 137 P CB 0.196 31.907 31.700 0.018 0.000 0.789 138 K N -0.745 119.669 120.400 0.023 0.000 2.103 138 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 138 K C 2.214 178.837 176.600 0.038 0.000 1.048 138 K CA 1.163 57.465 56.287 0.026 0.000 0.930 138 K CB -0.248 32.261 32.500 0.016 0.000 0.716 138 K HN 0.201 nan 8.250 nan 0.000 0.444 139 Q N 0.630 120.449 119.800 0.033 0.000 2.123 139 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 139 Q C 1.799 177.856 176.000 0.096 0.000 0.966 139 Q CA 1.193 57.022 55.803 0.044 0.000 0.845 139 Q CB 0.003 28.745 28.738 0.007 0.000 0.907 139 Q HN 0.300 nan 8.270 nan 0.000 0.439 140 K N 0.710 121.162 120.400 0.087 0.000 2.211 140 K HA -0.123 4.197 4.320 -0.000 0.000 0.203 140 K C 1.885 178.585 176.600 0.168 0.000 1.050 140 K CA 0.858 57.229 56.287 0.141 0.000 0.945 140 K CB 0.105 32.661 32.500 0.093 0.000 0.732 140 K HN 0.300 nan 8.250 nan 0.000 0.451 141 E N 0.924 121.190 120.200 0.109 0.000 2.051 141 E HA -0.116 4.234 4.350 -0.000 0.000 0.189 141 E C 1.997 178.654 176.600 0.094 0.000 0.979 141 E CA 0.699 57.149 56.400 0.084 0.000 0.803 141 E CB 0.121 29.852 29.700 0.052 0.000 0.761 141 E HN 0.148 nan 8.360 nan 0.000 0.451 142 K N 0.735 121.196 120.400 0.102 0.000 2.044 142 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 142 K C 2.000 178.696 176.600 0.160 0.000 1.049 142 K CA 1.610 57.957 56.287 0.100 0.000 0.927 142 K CB -0.205 32.342 32.500 0.078 0.000 0.713 142 K HN 0.315 nan 8.250 nan 0.000 0.443 143 W N 2.003 123.320 121.300 0.027 0.000 2.408 143 W HA -0.200 4.460 4.660 0.000 0.000 0.311 143 W C 1.857 178.445 176.519 0.114 0.000 1.190 143 W CA 1.570 58.955 57.345 0.067 0.000 1.321 143 W CB -0.270 29.206 29.460 0.028 0.000 1.143 143 W HN 0.053 nan 8.180 nan 0.000 0.501 144 K N 0.715 121.125 120.400 0.018 0.000 2.032 144 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 144 K C 2.387 178.897 176.600 -0.150 0.000 1.048 144 K CA 2.156 58.373 56.287 -0.118 0.000 0.927 144 K CB -0.656 31.864 32.500 0.033 0.000 0.712 144 K HN 0.035 nan 8.250 nan 0.000 0.441 145 S N -0.290 115.380 115.700 -0.050 0.000 2.365 145 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 145 S C 1.856 176.416 174.600 -0.068 0.000 1.039 145 S CA 1.533 59.709 58.200 -0.040 0.000 1.033 145 S CB -0.588 62.618 63.200 0.010 0.000 0.887 145 S HN 0.545 nan 8.310 nan 0.000 0.447 146 Y N 2.807 122.987 120.300 -0.200 0.000 2.070 146 Y HA -0.183 4.367 4.550 -0.000 0.000 0.280 146 Y C 2.388 178.102 175.900 -0.310 0.000 1.148 146 Y CA 2.289 60.252 58.100 -0.228 0.000 1.125 146 Y CB -0.964 37.363 38.460 -0.221 0.000 0.975 146 Y HN 0.191 nan 8.280 nan 0.000 0.492 147 V N -1.709 117.825 119.914 -0.634 0.000 2.515 147 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 147 V C 1.752 177.592 176.094 -0.423 0.000 1.058 147 V CA 2.272 64.160 62.300 -0.687 0.000 1.064 147 V CB -0.780 30.586 31.823 -0.761 0.000 0.675 147 V HN 0.297 nan 8.190 nan 0.000 0.461 148 D N 1.073 121.286 120.400 -0.312 0.000 2.219 148 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 148 D C 1.586 177.767 176.300 -0.198 0.000 0.970 148 D CA 1.509 55.389 54.000 -0.200 0.000 0.851 148 D CB -0.508 40.211 40.800 -0.136 0.000 0.943 148 D HN 0.659 nan 8.370 nan 0.000 0.488 149 N N -0.221 118.335 118.700 -0.240 0.000 2.466 149 N HA 0.102 4.841 4.740 -0.000 0.000 0.251 149 N C -1.161 174.183 175.510 -0.277 0.000 1.164 149 N CA -0.015 52.907 53.050 -0.213 0.000 0.888 149 N CB -0.026 38.361 38.487 -0.168 0.000 1.177 149 N HN -0.109 nan 8.380 nan 0.000 0.498 150 L N 0.282 121.329 121.223 -0.295 0.000 2.371 150 L HA 0.452 4.792 4.340 -0.000 0.000 0.262 150 L C -0.387 176.328 176.870 -0.259 0.000 1.006 150 L CA -0.814 53.837 54.840 -0.316 0.000 0.818 150 L CB 1.926 43.755 42.059 -0.384 0.000 1.354 150 L HN 0.119 nan 8.230 nan 0.000 0.415 151 Q N 0.829 120.438 119.800 -0.318 0.000 2.394 151 Q HA 0.525 4.865 4.340 -0.000 0.000 0.248 151 Q C -0.069 175.851 176.000 -0.133 0.000 0.992 151 Q CA -0.017 55.595 55.803 -0.318 0.000 0.888 151 Q CB 1.129 29.452 28.738 -0.692 0.000 1.257 151 Q HN 0.802 nan 8.270 nan 0.000 0.462 152 T N -2.195 112.362 114.554 0.005 0.000 2.804 152 T HA 0.670 5.020 4.350 -0.000 0.000 0.290 152 T C -0.747 174.057 174.700 0.173 0.000 1.099 152 T CA -1.037 61.127 62.100 0.106 0.000 1.011 152 T CB 1.504 70.386 68.868 0.022 0.000 1.291 152 T HN 0.392 nan 8.240 nan 0.000 0.523 153 K N 0.764 121.224 120.400 0.100 0.000 2.701 153 K HA 0.649 4.969 4.320 -0.000 0.000 0.212 153 K C 0.366 176.964 176.600 -0.003 0.000 1.035 153 K CA -0.749 55.565 56.287 0.045 0.000 1.048 153 K CB 1.439 33.934 32.500 -0.009 0.000 1.234 153 K HN 0.764 nan 8.250 nan 0.000 0.540 154 A N 2.408 125.226 122.820 -0.003 0.000 3.188 154 A HA 0.379 4.699 4.320 -0.000 0.000 0.158 154 A C 0.168 177.731 177.584 -0.034 0.000 1.832 154 A CA 0.186 52.212 52.037 -0.018 0.000 1.046 154 A CB -0.318 18.675 19.000 -0.012 0.000 1.770 154 A HN 0.557 nan 8.150 nan 0.000 0.817 155 L N 0.000 121.206 121.223 -0.029 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 155 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502