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 1flp_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLEAAQKSNV TSSWAKASAA WGTAGPEFFM ALFDAHDDVF AKFSGLFSGA DATA SEQUENCE AKGTVKNTPE MAAQAQSFKG LVSNWVDNLD NAGALEGQCK TFAANHKARG DATA SEQUENCE ISAGQLEAAF KVLSGFMKSY GGDEGAWTAV AGALMGEIEP DM 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.559 174.600 -0.069 0.000 1.055 1 S CA 0.000 58.168 58.200 -0.054 0.000 1.107 1 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 2 L N 3.868 125.047 121.223 -0.073 0.000 2.568 2 L HA 0.508 4.803 4.340 -0.076 0.000 0.262 2 L C -0.496 176.329 176.870 -0.076 0.000 0.980 2 L CA -0.212 54.574 54.840 -0.089 0.000 0.882 2 L CB 1.438 43.427 42.059 -0.116 0.000 1.198 2 L HN 0.444 nan 8.230 nan 0.000 0.425 3 E N 3.269 123.429 120.200 -0.066 0.000 2.342 3 E HA 0.499 4.804 4.350 -0.076 0.000 0.257 3 E C 0.628 177.194 176.600 -0.057 0.000 1.150 3 E CA 0.031 56.399 56.400 -0.053 0.000 0.926 3 E CB 1.297 30.973 29.700 -0.040 0.000 1.074 3 E HN 0.580 nan 8.360 nan 0.000 0.449 4 A N 2.008 124.801 122.820 -0.045 0.000 1.908 4 A HA -0.195 4.079 4.320 -0.076 0.000 0.218 4 A C 2.279 179.839 177.584 -0.041 0.000 1.181 4 A CA 2.265 54.277 52.037 -0.042 0.000 0.627 4 A CB -1.176 17.806 19.000 -0.030 0.000 0.818 4 A HN 0.775 nan 8.150 nan 0.000 0.445 5 A N -0.932 121.868 122.820 -0.033 0.000 1.930 5 A HA -0.187 4.088 4.320 -0.076 0.000 0.217 5 A C 2.119 179.679 177.584 -0.039 0.000 1.175 5 A CA 1.605 53.627 52.037 -0.026 0.000 0.627 5 A CB -0.536 18.455 19.000 -0.015 0.000 0.815 5 A HN 0.654 nan 8.150 nan 0.000 0.443 6 Q N -0.311 119.455 119.800 -0.057 0.000 2.084 6 Q HA -0.181 4.113 4.340 -0.076 0.000 0.202 6 Q C 2.058 177.977 176.000 -0.136 0.000 0.978 6 Q CA 1.782 57.532 55.803 -0.089 0.000 0.844 6 Q CB -0.184 28.495 28.738 -0.098 0.000 0.898 6 Q HN 0.650 nan 8.270 nan 0.000 0.426 7 K N -0.006 120.320 120.400 -0.123 0.000 2.097 7 K HA -0.105 4.170 4.320 -0.076 0.000 0.205 7 K C 2.339 178.878 176.600 -0.102 0.000 1.050 7 K CA 1.242 57.445 56.287 -0.139 0.000 0.938 7 K CB -0.214 32.222 32.500 -0.107 0.000 0.718 7 K HN 0.003 nan 8.250 nan 0.000 0.442 8 S N 1.295 116.960 115.700 -0.060 0.000 2.368 8 S HA -0.208 4.216 4.470 -0.076 0.000 0.225 8 S C 1.853 176.450 174.600 -0.004 0.000 1.030 8 S CA 1.789 59.975 58.200 -0.024 0.000 0.999 8 S CB -0.296 62.898 63.200 -0.011 0.000 0.844 8 S HN 0.327 nan 8.310 nan 0.000 0.459 9 N N 0.355 119.047 118.700 -0.013 0.000 2.084 9 N HA -0.078 4.616 4.740 -0.076 0.000 0.190 9 N C 1.585 177.121 175.510 0.043 0.000 1.030 9 N CA 1.772 54.841 53.050 0.033 0.000 0.849 9 N CB -0.419 38.091 38.487 0.038 0.000 1.012 9 N HN 0.256 nan 8.380 nan 0.000 0.423 10 V N 0.060 119.885 119.914 -0.148 0.000 2.295 10 V HA -0.238 3.837 4.120 -0.076 0.000 0.246 10 V C 2.151 178.250 176.094 0.007 0.000 1.049 10 V CA 2.184 64.278 62.300 -0.344 0.000 1.024 10 V CB -1.000 30.350 31.823 -0.789 0.000 0.648 10 V HN 0.490 nan 8.190 nan 0.000 0.447 11 T N -0.379 114.177 114.554 0.002 0.000 2.684 11 T HA -0.193 4.111 4.350 -0.076 0.000 0.267 11 T C 2.103 176.908 174.700 0.176 0.000 1.036 11 T CA 1.976 64.136 62.100 0.099 0.000 1.148 11 T CB -0.306 68.586 68.868 0.039 0.000 0.863 11 T HN 0.488 nan 8.240 nan 0.000 0.436 12 S N 1.622 117.405 115.700 0.138 0.000 2.368 12 S HA -0.098 4.327 4.470 -0.076 0.000 0.224 12 S C 2.575 177.290 174.600 0.192 0.000 1.029 12 S CA 1.272 59.555 58.200 0.138 0.000 0.988 12 S CB -0.401 62.861 63.200 0.104 0.000 0.838 12 S HN 0.744 nan 8.310 nan 0.000 0.462 13 S N 0.914 116.786 115.700 0.287 0.000 2.383 13 S HA -0.108 4.317 4.470 -0.076 0.000 0.227 13 S C 1.611 176.443 174.600 0.387 0.000 1.026 13 S CA 0.573 58.995 58.200 0.370 0.000 0.981 13 S CB -0.900 62.606 63.200 0.510 0.000 0.818 13 S HN 0.778 nan 8.310 nan 0.000 0.472 14 W N 2.540 124.040 121.300 0.334 0.000 2.363 14 W HA -0.101 4.509 4.660 -0.084 0.000 0.296 14 W C 2.474 179.041 176.519 0.081 0.000 1.212 14 W CA 1.247 58.730 57.345 0.231 0.000 1.260 14 W CB -0.410 29.210 29.460 0.267 0.000 1.131 14 W HN 0.470 nan 8.180 nan 0.000 0.530 15 A N 0.894 123.724 122.820 0.016 0.000 1.940 15 A HA -0.240 4.034 4.320 -0.076 0.000 0.219 15 A C 1.957 179.449 177.584 -0.153 0.000 1.176 15 A CA 2.013 53.987 52.037 -0.105 0.000 0.631 15 A CB -0.671 18.340 19.000 0.018 0.000 0.814 15 A HN 0.358 nan 8.150 nan 0.000 0.446 16 K N -0.506 119.860 120.400 -0.057 0.000 2.062 16 K HA 0.056 4.331 4.320 -0.076 0.000 0.205 16 K C 2.342 178.845 176.600 -0.161 0.000 1.051 16 K CA 0.969 57.256 56.287 -0.000 0.000 0.941 16 K CB -0.288 32.313 32.500 0.169 0.000 0.719 16 K HN 0.409 nan 8.250 nan 0.000 0.440 17 A N 0.996 123.575 122.820 -0.402 0.000 1.933 17 A HA -0.179 4.095 4.320 -0.076 0.000 0.218 17 A C 2.217 179.432 177.584 -0.615 0.000 1.175 17 A CA 1.926 53.478 52.037 -0.809 0.000 0.628 17 A CB -0.671 17.877 19.000 -0.754 0.000 0.814 17 A HN 0.256 nan 8.150 nan 0.000 0.444 18 S N -0.295 114.878 115.700 -0.879 0.000 2.370 18 S HA -0.092 4.332 4.470 -0.076 0.000 0.226 18 S C 2.143 176.594 174.600 -0.248 0.000 1.033 18 S CA 1.600 59.369 58.200 -0.719 0.000 1.011 18 S CB -0.453 62.230 63.200 -0.862 0.000 0.852 18 S HN 0.836 nan 8.310 nan 0.000 0.457 19 A N 0.416 123.124 122.820 -0.186 0.000 2.019 19 A HA 0.307 4.581 4.320 -0.076 0.000 0.219 19 A C 2.030 179.609 177.584 -0.008 0.000 1.164 19 A CA 1.598 53.596 52.037 -0.064 0.000 0.644 19 A CB -0.702 18.276 19.000 -0.038 0.000 0.805 19 A HN 0.746 nan 8.150 nan 0.000 0.449 20 A N -2.562 120.248 122.820 -0.017 0.000 2.430 20 A HA 0.197 4.472 4.320 -0.076 0.000 0.243 20 A C 1.479 179.111 177.584 0.079 0.000 1.254 20 A CA -0.187 51.876 52.037 0.042 0.000 0.914 20 A CB -0.656 18.396 19.000 0.086 0.000 0.998 20 A HN 0.754 nan 8.150 nan 0.000 0.515 21 W N 0.966 122.181 121.300 -0.142 0.000 2.421 21 W HA -0.147 4.466 4.660 -0.079 0.000 0.270 21 W C 1.708 178.225 176.519 -0.004 0.000 1.233 21 W CA 1.195 58.486 57.345 -0.090 0.000 1.226 21 W CB -0.051 29.340 29.460 -0.115 0.000 1.121 21 W HN 0.490 nan 8.180 nan 0.000 0.579 22 G N 0.131 108.979 108.800 0.081 0.000 2.469 22 G HA2 -0.374 3.541 3.960 -0.076 0.000 0.220 22 G HA3 -0.374 3.541 3.960 -0.076 0.000 0.220 22 G C 1.452 176.322 174.900 -0.050 0.000 1.136 22 G CA 2.103 47.215 45.100 0.021 0.000 0.759 22 G HN 0.374 nan 8.290 nan 0.000 0.562 23 T N -2.808 111.714 114.554 -0.053 0.000 3.042 23 T HA 0.486 4.790 4.350 -0.076 0.000 0.245 23 T C 2.517 177.146 174.700 -0.118 0.000 1.029 23 T CA 1.223 63.286 62.100 -0.063 0.000 1.120 23 T CB -0.058 68.804 68.868 -0.009 0.000 0.917 23 T HN 0.280 nan 8.240 nan 0.000 0.467 24 A N 1.625 124.356 122.820 -0.148 0.000 1.969 24 A HA 0.352 4.626 4.320 -0.076 0.000 0.218 24 A C 2.552 179.760 177.584 -0.627 0.000 1.169 24 A CA 1.482 53.428 52.037 -0.151 0.000 0.635 24 A CB -1.519 17.486 19.000 0.009 0.000 0.810 24 A HN 0.601 nan 8.150 nan 0.000 0.445 25 G N 0.374 108.448 108.800 -1.211 0.000 2.421 25 G HA2 -0.143 3.771 3.960 -0.076 0.000 0.216 25 G HA3 -0.143 3.771 3.960 -0.076 0.000 0.216 25 G C -0.317 174.277 174.900 -0.510 0.000 1.171 25 G CA 1.245 45.398 45.100 -1.579 0.000 0.775 25 G HN 0.500 nan 8.290 nan 0.000 0.543 26 P HA 0.012 nan 4.420 nan 0.000 0.220 26 P C 1.528 178.727 177.300 -0.168 0.000 1.148 26 P CA 1.062 64.070 63.100 -0.152 0.000 0.803 26 P CB 0.072 31.698 31.700 -0.123 0.000 0.782 27 E N -1.625 118.476 120.200 -0.165 0.000 2.107 27 E HA -0.156 4.149 4.350 -0.076 0.000 0.191 27 E C 1.739 178.218 176.600 -0.202 0.000 0.982 27 E CA 0.671 57.026 56.400 -0.075 0.000 0.809 27 E CB -0.584 29.198 29.700 0.137 0.000 0.756 27 E HN 0.232 nan 8.360 nan 0.000 0.459 28 F N 0.841 120.394 119.950 -0.662 0.000 2.102 28 F HA -0.190 4.317 4.527 -0.034 0.000 0.298 28 F C 1.726 177.038 175.800 -0.813 0.000 1.105 28 F CA 1.328 58.651 58.000 -1.127 0.000 1.239 28 F CB -0.381 37.667 39.000 -1.587 0.000 0.991 28 F HN -0.109 nan 8.300 nan 0.000 0.474 29 F N 0.091 119.430 119.950 -1.019 0.000 2.161 29 F HA -0.269 4.219 4.527 -0.066 0.000 0.300 29 F C 2.374 177.438 175.800 -1.227 0.000 1.089 29 F CA 1.350 58.599 58.000 -1.252 0.000 1.282 29 F CB -0.643 37.797 39.000 -0.933 0.000 1.010 29 F HN 0.007 nan 8.300 nan 0.000 0.485 30 M N -0.445 118.828 119.600 -0.546 0.000 2.175 30 M HA -0.099 4.335 4.480 -0.076 0.000 0.264 30 M C 2.540 178.644 176.300 -0.326 0.000 1.063 30 M CA 1.471 56.555 55.300 -0.359 0.000 1.119 30 M CB -1.728 30.755 32.600 -0.196 0.000 1.377 30 M HN 0.179 nan 8.290 nan 0.000 0.415 31 A N 0.291 122.890 122.820 -0.369 0.000 1.902 31 A HA -0.160 4.114 4.320 -0.076 0.000 0.217 31 A C 2.229 179.643 177.584 -0.283 0.000 1.181 31 A CA 1.408 53.294 52.037 -0.252 0.000 0.623 31 A CB -0.907 18.004 19.000 -0.147 0.000 0.818 31 A HN 0.419 nan 8.150 nan 0.000 0.443 32 L N -1.267 119.625 121.223 -0.552 0.000 2.017 32 L HA -0.080 4.215 4.340 -0.076 0.000 0.208 32 L C 2.105 178.971 176.870 -0.006 0.000 1.073 32 L CA 1.986 56.604 54.840 -0.371 0.000 0.745 32 L CB -0.781 40.786 42.059 -0.820 0.000 0.894 32 L HN 0.328 nan 8.230 nan 0.000 0.432 33 F N 0.043 119.931 119.950 -0.103 0.000 2.234 33 F HA -0.129 4.348 4.527 -0.085 0.000 0.299 33 F C 2.358 178.103 175.800 -0.092 0.000 1.087 33 F CA 0.921 58.900 58.000 -0.035 0.000 1.340 33 F CB -1.265 37.642 39.000 -0.154 0.000 1.031 33 F HN 0.204 nan 8.300 nan 0.000 0.500 34 D N -0.144 120.277 120.400 0.034 0.000 2.183 34 D HA -0.026 4.568 4.640 -0.076 0.000 0.203 34 D C 2.318 178.589 176.300 -0.048 0.000 0.969 34 D CA 1.230 55.208 54.000 -0.036 0.000 0.842 34 D CB -0.293 40.464 40.800 -0.071 0.000 0.957 34 D HN 0.232 nan 8.370 nan 0.000 0.484 35 A N 0.026 122.802 122.820 -0.074 0.000 1.975 35 A HA -0.055 4.220 4.320 -0.076 0.000 0.215 35 A C 0.609 177.928 177.584 -0.442 0.000 1.170 35 A CA 0.756 52.644 52.037 -0.248 0.000 0.656 35 A CB -0.025 18.811 19.000 -0.273 0.000 0.821 35 A HN 0.206 nan 8.150 nan 0.000 0.449 36 H N -0.705 118.424 119.070 0.099 0.000 2.854 36 H HA 0.165 4.711 4.556 -0.017 0.000 0.275 36 H C -0.528 174.913 175.328 0.188 0.000 1.198 36 H CA -0.412 55.718 56.048 0.136 0.000 1.489 36 H CB 1.174 31.026 29.762 0.151 0.000 1.519 36 H HN 0.393 nan 8.280 nan 0.000 0.503 37 D N 1.528 122.063 120.400 0.225 0.000 2.218 37 D HA -0.160 4.434 4.640 -0.076 0.000 0.204 37 D C 1.719 178.168 176.300 0.248 0.000 0.976 37 D CA 1.308 55.444 54.000 0.228 0.000 0.853 37 D CB 0.457 41.345 40.800 0.147 0.000 0.939 37 D HN 0.622 nan 8.370 nan 0.000 0.481 38 D N -0.421 120.114 120.400 0.224 0.000 2.219 38 D HA -0.116 4.479 4.640 -0.076 0.000 0.205 38 D C 1.991 178.410 176.300 0.197 0.000 0.970 38 D CA 0.447 54.553 54.000 0.176 0.000 0.851 38 D CB -0.337 40.551 40.800 0.147 0.000 0.943 38 D HN 0.213 nan 8.370 nan 0.000 0.488 39 V N 0.290 120.381 119.914 0.296 0.000 2.407 39 V HA -0.137 3.937 4.120 -0.076 0.000 0.245 39 V C 2.218 178.582 176.094 0.451 0.000 1.041 39 V CA 1.028 63.554 62.300 0.376 0.000 1.040 39 V CB -0.792 31.303 31.823 0.453 0.000 0.671 39 V HN 0.054 nan 8.190 nan 0.000 0.455 40 F N 1.882 121.953 119.950 0.202 0.000 2.171 40 F HA -0.093 4.392 4.527 -0.071 0.000 0.300 40 F C 2.255 178.080 175.800 0.042 0.000 1.090 40 F CA 1.019 58.947 58.000 -0.121 0.000 1.293 40 F CB -0.589 38.242 39.000 -0.280 0.000 1.013 40 F HN 0.082 nan 8.300 nan 0.000 0.486 41 A N 0.298 123.116 122.820 -0.003 0.000 1.986 41 A HA -0.212 4.062 4.320 -0.076 0.000 0.220 41 A C 2.153 179.647 177.584 -0.150 0.000 1.171 41 A CA 1.573 53.546 52.037 -0.107 0.000 0.640 41 A CB -0.607 18.394 19.000 0.002 0.000 0.811 41 A HN 0.285 nan 8.150 nan 0.000 0.451 42 K N -1.233 119.109 120.400 -0.098 0.000 2.504 42 K HA 0.038 4.313 4.320 -0.076 0.000 0.195 42 K C 0.144 176.513 176.600 -0.385 0.000 1.036 42 K CA 0.558 56.717 56.287 -0.212 0.000 0.984 42 K CB -0.277 32.093 32.500 -0.217 0.000 0.788 42 K HN 0.616 nan 8.250 nan 0.000 0.488 43 F N 0.122 119.898 119.950 -0.290 0.000 2.639 43 F HA 0.086 4.568 4.527 -0.075 0.000 0.300 43 F C 2.082 177.662 175.800 -0.366 0.000 1.109 43 F CA -0.194 57.611 58.000 -0.325 0.000 1.335 43 F CB 0.206 39.043 39.000 -0.271 0.000 1.014 43 F HN -0.086 nan 8.300 nan 0.000 0.537 44 S N 0.575 116.145 115.700 -0.218 0.000 2.365 44 S HA -0.189 4.236 4.470 -0.076 0.000 0.225 44 S C 2.505 177.042 174.600 -0.106 0.000 1.039 44 S CA 2.025 60.125 58.200 -0.166 0.000 1.033 44 S CB -0.676 62.438 63.200 -0.144 0.000 0.887 44 S HN 0.467 nan 8.310 nan 0.000 0.447 45 G N 1.280 110.004 108.800 -0.127 0.000 2.418 45 G HA2 -0.124 3.791 3.960 -0.076 0.000 0.217 45 G HA3 -0.124 3.791 3.960 -0.076 0.000 0.217 45 G C 1.421 176.250 174.900 -0.119 0.000 1.158 45 G CA 1.046 46.082 45.100 -0.107 0.000 0.771 45 G HN 0.537 nan 8.290 nan 0.000 0.545 46 L N -0.669 120.435 121.223 -0.198 0.000 2.056 46 L HA 0.213 4.508 4.340 -0.076 0.000 0.207 46 L C 1.816 178.503 176.870 -0.305 0.000 1.078 46 L CA 1.493 56.147 54.840 -0.309 0.000 0.749 46 L CB -0.374 41.413 42.059 -0.453 0.000 0.901 46 L HN 0.144 nan 8.230 nan 0.000 0.433 47 F N 0.288 120.236 119.950 -0.003 0.000 2.692 47 F HA 0.249 4.729 4.527 -0.077 0.000 0.303 47 F C 1.422 177.219 175.800 -0.005 0.000 1.114 47 F CA -0.057 57.945 58.000 0.003 0.000 1.361 47 F CB -0.973 38.035 39.000 0.013 0.000 1.063 47 F HN 0.052 nan 8.300 nan 0.000 0.550 48 S N -0.062 115.696 115.700 0.097 0.000 3.581 48 S HA -0.172 4.252 4.470 -0.076 0.000 0.354 48 S C 1.623 176.262 174.600 0.066 0.000 1.059 48 S CA 0.620 58.857 58.200 0.061 0.000 1.060 48 S CB -1.972 61.262 63.200 0.056 0.000 0.908 48 S HN 1.090 nan 8.310 nan 0.000 0.475 49 G N -0.543 108.293 108.800 0.060 0.000 2.168 49 G HA2 -0.066 3.849 3.960 -0.076 0.000 0.263 49 G HA3 -0.066 3.849 3.960 -0.076 0.000 0.263 49 G C 0.339 175.292 174.900 0.089 0.000 0.977 49 G CA 0.537 45.665 45.100 0.047 0.000 0.659 49 G HN 2.017 nan 8.290 nan 0.000 0.533 50 A N -0.011 122.886 122.820 0.129 0.000 2.406 50 A HA 0.769 5.044 4.320 -0.076 0.000 0.243 50 A C 1.100 178.780 177.584 0.161 0.000 1.082 50 A CA 0.996 53.102 52.037 0.116 0.000 0.786 50 A CB 0.301 19.358 19.000 0.095 0.000 1.029 50 A HN 2.102 nan 8.150 nan 0.000 0.495 51 A N 0.412 123.282 122.820 0.083 0.000 2.351 51 A HA 0.348 4.622 4.320 -0.076 0.000 0.257 51 A C 1.373 178.915 177.584 -0.070 0.000 1.087 51 A CA 0.160 52.228 52.037 0.052 0.000 0.798 51 A CB 0.200 19.196 19.000 -0.007 0.000 1.033 51 A HN 0.990 nan 8.150 nan 0.000 0.488 52 K N 1.560 121.781 120.400 -0.299 0.000 2.063 52 K HA -0.161 4.114 4.320 -0.076 0.000 0.208 52 K C 1.555 177.916 176.600 -0.399 0.000 1.048 52 K CA 1.709 57.537 56.287 -0.765 0.000 0.928 52 K CB -0.349 31.576 32.500 -0.959 0.000 0.713 52 K HN 0.829 nan 8.250 nan 0.000 0.442 53 G N -0.066 108.587 108.800 -0.244 0.000 3.061 53 G HA2 -0.111 3.804 3.960 -0.076 0.000 0.208 53 G HA3 -0.111 3.804 3.960 -0.076 0.000 0.208 53 G C 1.000 175.817 174.900 -0.138 0.000 1.175 53 G CA 0.920 45.916 45.100 -0.172 0.000 0.812 53 G HN 0.507 nan 8.290 nan 0.000 0.523 54 T N -2.731 111.735 114.554 -0.147 0.000 3.010 54 T HA 0.097 4.402 4.350 -0.076 0.000 0.257 54 T C 1.986 176.601 174.700 -0.141 0.000 1.020 54 T CA 0.742 62.776 62.100 -0.109 0.000 0.938 54 T CB 0.471 69.299 68.868 -0.067 0.000 1.049 54 T HN 0.321 nan 8.240 nan 0.000 0.522 55 V N -0.828 118.941 119.914 -0.242 0.000 3.406 55 V HA 0.342 4.416 4.120 -0.076 0.000 0.263 55 V C 2.322 178.284 176.094 -0.219 0.000 1.172 55 V CA 0.748 62.842 62.300 -0.342 0.000 1.140 55 V CB -0.547 30.742 31.823 -0.889 0.000 0.784 55 V HN 0.370 nan 8.190 nan 0.000 0.467 56 K N 1.554 121.863 120.400 -0.152 0.000 2.103 56 K HA -0.177 4.097 4.320 -0.076 0.000 0.207 56 K C 1.272 177.833 176.600 -0.065 0.000 1.048 56 K CA 2.251 58.476 56.287 -0.104 0.000 0.930 56 K CB -0.194 32.249 32.500 -0.094 0.000 0.716 56 K HN 0.645 nan 8.250 nan 0.000 0.444 57 N N 0.587 119.257 118.700 -0.050 0.000 2.279 57 N HA -0.001 4.693 4.740 -0.076 0.000 0.226 57 N C -0.827 174.684 175.510 0.002 0.000 1.126 57 N CA -0.152 52.883 53.050 -0.024 0.000 0.846 57 N CB 0.923 39.396 38.487 -0.023 0.000 1.050 57 N HN 0.244 nan 8.380 nan 0.000 0.502 58 T N -2.689 111.878 114.554 0.021 0.000 2.882 58 T HA 0.240 4.544 4.350 -0.076 0.000 0.287 58 T C -1.715 173.031 174.700 0.077 0.000 1.014 58 T CA -1.635 60.505 62.100 0.066 0.000 1.049 58 T CB 1.452 70.400 68.868 0.134 0.000 1.001 58 T HN -0.198 nan 8.240 nan 0.000 0.525 59 P HA -0.021 nan 4.420 nan 0.000 0.218 59 P C 1.199 178.540 177.300 0.068 0.000 1.149 59 P CA 0.868 64.002 63.100 0.057 0.000 0.817 59 P CB 0.061 31.789 31.700 0.045 0.000 0.785 60 E N -1.127 119.137 120.200 0.107 0.000 2.110 60 E HA -0.175 4.129 4.350 -0.076 0.000 0.193 60 E C 1.916 178.575 176.600 0.099 0.000 0.988 60 E CA 1.128 57.576 56.400 0.081 0.000 0.804 60 E CB -0.862 28.881 29.700 0.071 0.000 0.745 60 E HN 0.163 nan 8.360 nan 0.000 0.458 61 M N 0.370 120.100 119.600 0.216 0.000 2.132 61 M HA 0.018 4.452 4.480 -0.076 0.000 0.263 61 M C 1.976 178.263 176.300 -0.022 0.000 1.065 61 M CA 1.724 57.089 55.300 0.107 0.000 1.122 61 M CB -0.360 32.296 32.600 0.092 0.000 1.365 61 M HN 0.077 nan 8.290 nan 0.000 0.411 62 A N -0.134 122.698 122.820 0.018 0.000 1.933 62 A HA 0.047 4.322 4.320 -0.076 0.000 0.218 62 A C 2.361 179.973 177.584 0.048 0.000 1.175 62 A CA 1.980 54.032 52.037 0.025 0.000 0.628 62 A CB -1.373 17.646 19.000 0.033 0.000 0.814 62 A HN 0.656 nan 8.150 nan 0.000 0.444 63 A N -1.532 121.310 122.820 0.037 0.000 1.898 63 A HA -0.127 4.147 4.320 -0.076 0.000 0.216 63 A C 2.127 179.750 177.584 0.064 0.000 1.181 63 A CA 1.557 53.625 52.037 0.051 0.000 0.620 63 A CB -0.416 18.603 19.000 0.031 0.000 0.819 63 A HN 0.425 nan 8.150 nan 0.000 0.442 64 Q N -0.359 119.436 119.800 -0.008 0.000 2.124 64 Q HA -0.095 4.200 4.340 -0.076 0.000 0.202 64 Q C 2.376 178.416 176.000 0.067 0.000 0.977 64 Q CA 1.632 57.407 55.803 -0.047 0.000 0.850 64 Q CB -0.728 27.757 28.738 -0.422 0.000 0.901 64 Q HN 0.643 nan 8.270 nan 0.000 0.429 65 A N 0.873 123.733 122.820 0.067 0.000 1.930 65 A HA -0.208 4.066 4.320 -0.076 0.000 0.217 65 A C 2.035 179.996 177.584 0.629 0.000 1.175 65 A CA 1.654 53.956 52.037 0.442 0.000 0.627 65 A CB -0.521 18.602 19.000 0.204 0.000 0.815 65 A HN 0.437 nan 8.150 nan 0.000 0.443 66 Q N 0.131 120.153 119.800 0.370 0.000 2.119 66 Q HA -0.129 4.165 4.340 -0.076 0.000 0.201 66 Q C 1.987 178.137 176.000 0.250 0.000 0.972 66 Q CA 1.969 57.950 55.803 0.296 0.000 0.847 66 Q CB -0.229 28.618 28.738 0.181 0.000 0.903 66 Q HN 0.555 nan 8.270 nan 0.000 0.433 67 S N 0.602 116.452 115.700 0.249 0.000 2.355 67 S HA -0.098 4.326 4.470 -0.076 0.000 0.222 67 S C 1.501 176.232 174.600 0.218 0.000 1.031 67 S CA 1.075 59.392 58.200 0.196 0.000 0.993 67 S CB -0.545 62.784 63.200 0.216 0.000 0.859 67 S HN 0.465 nan 8.310 nan 0.000 0.453 68 F N 2.722 122.822 119.950 0.250 0.000 2.095 68 F HA -0.173 4.316 4.527 -0.064 0.000 0.298 68 F C 2.340 178.141 175.800 0.001 0.000 1.104 68 F CA 1.900 60.032 58.000 0.220 0.000 1.232 68 F CB -0.256 39.075 39.000 0.552 0.000 0.987 68 F HN 0.050 nan 8.300 nan 0.000 0.475 69 K N -0.104 120.445 120.400 0.249 0.000 2.063 69 K HA -0.135 4.140 4.320 -0.076 0.000 0.208 69 K C 2.320 178.881 176.600 -0.065 0.000 1.048 69 K CA 1.557 57.841 56.287 -0.004 0.000 0.928 69 K CB -0.872 31.560 32.500 -0.113 0.000 0.713 69 K HN 0.399 nan 8.250 nan 0.000 0.442 70 G N 1.341 110.108 108.800 -0.056 0.000 2.422 70 G HA2 -0.229 3.686 3.960 -0.076 0.000 0.218 70 G HA3 -0.229 3.686 3.960 -0.076 0.000 0.218 70 G C 1.376 176.113 174.900 -0.271 0.000 1.146 70 G CA 0.698 45.735 45.100 -0.104 0.000 0.769 70 G HN 0.295 nan 8.290 nan 0.000 0.547 71 L N 0.783 121.743 121.223 -0.438 0.000 2.072 71 L HA 0.107 4.401 4.340 -0.076 0.000 0.205 71 L C 2.920 179.177 176.870 -1.021 0.000 1.079 71 L CA 1.223 55.591 54.840 -0.786 0.000 0.752 71 L CB -0.569 40.908 42.059 -0.970 0.000 0.906 71 L HN 0.072 nan 8.230 nan 0.000 0.436 72 V N -0.715 118.640 119.914 -0.932 0.000 2.392 72 V HA -0.272 3.802 4.120 -0.076 0.000 0.249 72 V C 2.575 178.273 176.094 -0.661 0.000 1.059 72 V CA 1.828 63.628 62.300 -0.834 0.000 1.051 72 V CB -0.835 30.262 31.823 -1.209 0.000 0.658 72 V HN 0.495 nan 8.190 nan 0.000 0.455 73 S N 0.644 116.098 115.700 -0.410 0.000 2.368 73 S HA -0.194 4.230 4.470 -0.076 0.000 0.225 73 S C 1.857 176.375 174.600 -0.137 0.000 1.030 73 S CA 1.546 59.683 58.200 -0.105 0.000 0.999 73 S CB -0.467 62.803 63.200 0.115 0.000 0.844 73 S HN 0.661 nan 8.310 nan 0.000 0.459 74 N N 0.649 119.210 118.700 -0.231 0.000 2.084 74 N HA -0.092 4.602 4.740 -0.076 0.000 0.190 74 N C 1.390 176.859 175.510 -0.070 0.000 1.030 74 N CA 1.077 54.023 53.050 -0.172 0.000 0.849 74 N CB -0.434 37.909 38.487 -0.240 0.000 1.012 74 N HN 0.477 nan 8.380 nan 0.000 0.423 75 W N 1.577 122.746 121.300 -0.218 0.000 2.335 75 W HA -0.027 4.583 4.660 -0.082 0.000 0.311 75 W C 2.320 178.709 176.519 -0.217 0.000 1.213 75 W CA 0.289 57.500 57.345 -0.222 0.000 1.274 75 W CB -1.214 28.082 29.460 -0.273 0.000 1.148 75 W HN -0.137 nan 8.180 nan 0.000 0.498 76 V N 0.585 120.483 119.914 -0.026 0.000 2.490 76 V HA -0.235 3.839 4.120 -0.076 0.000 0.250 76 V C 1.628 177.701 176.094 -0.035 0.000 1.061 76 V CA 2.036 64.281 62.300 -0.090 0.000 1.064 76 V CB -0.754 30.972 31.823 -0.161 0.000 0.670 76 V HN -0.011 nan 8.190 nan 0.000 0.461 77 D N -0.017 120.378 120.400 -0.010 0.000 2.363 77 D HA -0.021 4.573 4.640 -0.076 0.000 0.220 77 D C 1.154 177.451 176.300 -0.005 0.000 0.994 77 D CA 0.626 54.628 54.000 0.002 0.000 0.890 77 D CB -0.083 40.721 40.800 0.007 0.000 0.906 77 D HN 0.423 nan 8.370 nan 0.000 0.530 78 N N 0.153 118.850 118.700 -0.004 0.000 2.365 78 N HA 0.134 4.828 4.740 -0.076 0.000 0.257 78 N C 1.380 176.872 175.510 -0.030 0.000 1.287 78 N CA -0.029 53.018 53.050 -0.006 0.000 0.882 78 N CB 1.045 39.544 38.487 0.020 0.000 1.250 78 N HN 0.136 nan 8.380 nan 0.000 0.507 79 L N -0.021 121.169 121.223 -0.055 0.000 2.261 79 L HA -0.113 4.181 4.340 -0.076 0.000 0.216 79 L C 0.753 177.576 176.870 -0.078 0.000 1.114 79 L CA 1.190 55.976 54.840 -0.089 0.000 0.777 79 L CB 0.002 41.991 42.059 -0.116 0.000 0.910 79 L HN -0.051 nan 8.230 nan 0.000 0.440 80 D N -1.047 119.320 120.400 -0.055 0.000 2.340 80 D HA 0.011 4.606 4.640 -0.076 0.000 0.217 80 D C 0.416 176.693 176.300 -0.038 0.000 1.081 80 D CA 0.329 54.300 54.000 -0.048 0.000 0.842 80 D CB 0.030 40.808 40.800 -0.037 0.000 0.934 80 D HN 0.084 nan 8.370 nan 0.000 0.511 81 N N 0.771 119.450 118.700 -0.035 0.000 2.898 81 N HA 0.223 4.918 4.740 -0.076 0.000 0.245 81 N C 0.796 176.289 175.510 -0.028 0.000 1.185 81 N CA -0.280 52.755 53.050 -0.025 0.000 0.879 81 N CB 0.916 39.395 38.487 -0.013 0.000 1.157 81 N HN -0.154 nan 8.380 nan 0.000 0.503 82 A N 1.884 124.682 122.820 -0.037 0.000 1.948 82 A HA -0.092 4.183 4.320 -0.076 0.000 0.220 82 A C 1.968 179.537 177.584 -0.026 0.000 1.177 82 A CA 2.058 54.068 52.037 -0.044 0.000 0.636 82 A CB -0.911 18.062 19.000 -0.046 0.000 0.815 82 A HN 0.568 nan 8.150 nan 0.000 0.449 83 G N -0.710 108.081 108.800 -0.015 0.000 2.418 83 G HA2 -0.001 3.914 3.960 -0.076 0.000 0.217 83 G HA3 -0.001 3.914 3.960 -0.076 0.000 0.217 83 G C 1.745 176.651 174.900 0.010 0.000 1.158 83 G CA 1.479 46.578 45.100 -0.003 0.000 0.771 83 G HN 0.832 nan 8.290 nan 0.000 0.545 84 A N 0.547 123.374 122.820 0.011 0.000 1.898 84 A HA 0.148 4.422 4.320 -0.076 0.000 0.216 84 A C 2.441 180.059 177.584 0.056 0.000 1.181 84 A CA 1.143 53.198 52.037 0.029 0.000 0.620 84 A CB -0.390 18.624 19.000 0.024 0.000 0.819 84 A HN 0.343 nan 8.150 nan 0.000 0.442 85 L N -0.685 120.561 121.223 0.039 0.000 2.013 85 L HA -0.230 4.065 4.340 -0.076 0.000 0.212 85 L C 2.746 179.644 176.870 0.046 0.000 1.073 85 L CA 1.752 56.616 54.840 0.041 0.000 0.753 85 L CB -0.667 41.348 42.059 -0.073 0.000 0.890 85 L HN 0.458 nan 8.230 nan 0.000 0.432 86 E N 0.330 120.539 120.200 0.016 0.000 2.058 86 E HA -0.207 4.098 4.350 -0.076 0.000 0.194 86 E C 2.106 178.747 176.600 0.068 0.000 0.997 86 E CA 1.552 57.967 56.400 0.025 0.000 0.801 86 E CB -0.195 29.509 29.700 0.007 0.000 0.746 86 E HN 0.542 nan 8.360 nan 0.000 0.450 87 G N 0.869 109.710 108.800 0.067 0.000 2.418 87 G HA2 -0.270 3.645 3.960 -0.076 0.000 0.217 87 G HA3 -0.270 3.645 3.960 -0.076 0.000 0.217 87 G C 1.543 176.515 174.900 0.120 0.000 1.158 87 G CA 0.449 45.595 45.100 0.077 0.000 0.771 87 G HN 0.188 nan 8.290 nan 0.000 0.545 88 Q N -0.149 119.745 119.800 0.157 0.000 2.119 88 Q HA -0.079 4.216 4.340 -0.076 0.000 0.201 88 Q C 2.822 179.031 176.000 0.348 0.000 0.972 88 Q CA 1.060 56.994 55.803 0.219 0.000 0.847 88 Q CB -0.680 28.222 28.738 0.275 0.000 0.903 88 Q HN 0.523 nan 8.270 nan 0.000 0.433 89 C N 0.640 120.156 119.300 0.360 0.000 2.435 89 C HA -0.083 4.331 4.460 -0.076 0.000 0.279 89 C C 2.714 177.895 174.990 0.317 0.000 1.321 89 C CA 0.561 59.811 59.018 0.387 0.000 1.752 89 C CB -0.648 27.192 27.740 0.167 0.000 1.959 89 C HN 0.509 nan 8.230 nan 0.000 0.500 90 K N 0.693 121.212 120.400 0.198 0.000 2.057 90 K HA -0.149 4.126 4.320 -0.076 0.000 0.207 90 K C 1.856 178.548 176.600 0.152 0.000 1.049 90 K CA 1.784 58.156 56.287 0.142 0.000 0.931 90 K CB -0.174 32.382 32.500 0.093 0.000 0.714 90 K HN 0.447 nan 8.250 nan 0.000 0.440 91 T N 0.737 115.398 114.554 0.177 0.000 2.737 91 T HA -0.132 4.173 4.350 -0.076 0.000 0.265 91 T C 1.370 176.202 174.700 0.221 0.000 1.038 91 T CA 1.271 63.467 62.100 0.160 0.000 1.144 91 T CB -0.405 68.546 68.868 0.138 0.000 0.866 91 T HN 0.293 nan 8.240 nan 0.000 0.434 92 F N 2.645 122.688 119.950 0.156 0.000 2.069 92 F HA -0.085 4.394 4.527 -0.082 0.000 0.298 92 F C 2.465 178.416 175.800 0.252 0.000 1.113 92 F CA 1.148 59.278 58.000 0.218 0.000 1.214 92 F CB -0.873 38.273 39.000 0.243 0.000 0.978 92 F HN 0.144 nan 8.300 nan 0.000 0.474 93 A N 0.581 123.419 122.820 0.029 0.000 1.883 93 A HA -0.075 4.199 4.320 -0.076 0.000 0.217 93 A C 2.462 180.021 177.584 -0.043 0.000 1.186 93 A CA 2.142 54.124 52.037 -0.093 0.000 0.624 93 A CB -1.671 17.352 19.000 0.038 0.000 0.822 93 A HN 0.586 nan 8.150 nan 0.000 0.444 94 A N 0.257 123.088 122.820 0.018 0.000 1.877 94 A HA -0.247 4.027 4.320 -0.076 0.000 0.216 94 A C 1.913 179.487 177.584 -0.017 0.000 1.186 94 A CA 1.843 53.884 52.037 0.007 0.000 0.620 94 A CB -0.984 18.031 19.000 0.024 0.000 0.822 94 A HN 0.727 nan 8.150 nan 0.000 0.443 95 N N -1.490 117.208 118.700 -0.004 0.000 2.104 95 N HA -0.190 4.504 4.740 -0.076 0.000 0.190 95 N C 1.664 177.062 175.510 -0.187 0.000 1.024 95 N CA 1.544 54.551 53.050 -0.072 0.000 0.853 95 N CB -0.284 38.175 38.487 -0.046 0.000 1.008 95 N HN 0.674 nan 8.380 nan 0.000 0.424 96 H N 0.219 119.156 119.070 -0.221 0.000 2.395 96 H HA 0.025 4.535 4.556 -0.077 0.000 0.299 96 H C 1.910 177.144 175.328 -0.157 0.000 1.070 96 H CA 0.966 56.878 56.048 -0.227 0.000 1.356 96 H CB 0.065 29.587 29.762 -0.400 0.000 1.401 96 H HN -0.035 nan 8.280 nan 0.000 0.524 97 K N 1.232 121.614 120.400 -0.031 0.000 2.152 97 K HA -0.038 4.236 4.320 -0.076 0.000 0.206 97 K C 2.027 178.598 176.600 -0.047 0.000 1.048 97 K CA 1.179 57.447 56.287 -0.032 0.000 0.933 97 K CB -0.470 32.016 32.500 -0.024 0.000 0.721 97 K HN 0.279 nan 8.250 nan 0.000 0.447 98 A N 0.221 123.003 122.820 -0.064 0.000 2.172 98 A HA -0.064 4.210 4.320 -0.076 0.000 0.216 98 A C 1.644 179.177 177.584 -0.085 0.000 1.154 98 A CA 1.145 53.141 52.037 -0.068 0.000 0.701 98 A CB -0.313 18.645 19.000 -0.069 0.000 0.789 98 A HN 0.337 nan 8.150 nan 0.000 0.465 99 R N -1.611 118.824 120.500 -0.108 0.000 2.334 99 R HA 0.278 4.572 4.340 -0.076 0.000 0.216 99 R C 1.160 177.405 176.300 -0.091 0.000 0.905 99 R CA 0.546 56.572 56.100 -0.124 0.000 1.064 99 R CB 0.184 30.371 30.300 -0.189 0.000 1.046 99 R HN 0.585 nan 8.270 nan 0.000 0.508 100 G N 1.250 110.013 108.800 -0.061 0.000 2.141 100 G HA2 -0.265 3.650 3.960 -0.076 0.000 0.242 100 G HA3 -0.265 3.650 3.960 -0.076 0.000 0.242 100 G C 0.170 175.055 174.900 -0.025 0.000 0.982 100 G CA -0.345 44.731 45.100 -0.040 0.000 0.662 100 G HN 0.214 nan 8.290 nan 0.000 0.527 101 I N 2.106 122.662 120.570 -0.023 0.000 2.575 101 I HA 0.402 4.527 4.170 -0.076 0.000 0.285 101 I C 1.266 177.392 176.117 0.015 0.000 1.085 101 I CA 0.242 61.546 61.300 0.007 0.000 1.403 101 I CB 1.336 39.357 38.000 0.034 0.000 1.409 101 I HN 0.366 nan 8.210 nan 0.000 0.557 102 S N 4.553 120.270 115.700 0.028 0.000 2.654 102 S HA 0.516 4.941 4.470 -0.076 0.000 0.283 102 S C 0.963 175.589 174.600 0.042 0.000 1.180 102 S CA -0.269 57.949 58.200 0.031 0.000 1.021 102 S CB 1.827 65.047 63.200 0.034 0.000 1.018 102 S HN 0.719 nan 8.310 nan 0.000 0.532 103 A N 2.199 125.045 122.820 0.042 0.000 1.940 103 A HA 0.106 4.380 4.320 -0.076 0.000 0.219 103 A C 2.147 179.778 177.584 0.078 0.000 1.176 103 A CA 1.808 53.882 52.037 0.062 0.000 0.631 103 A CB -1.787 17.246 19.000 0.055 0.000 0.814 103 A HN 1.222 nan 8.150 nan 0.000 0.446 104 G N -0.970 107.867 108.800 0.061 0.000 2.442 104 G HA2 -0.238 3.676 3.960 -0.076 0.000 0.219 104 G HA3 -0.238 3.676 3.960 -0.076 0.000 0.219 104 G C 1.581 176.511 174.900 0.050 0.000 1.141 104 G CA 1.013 46.149 45.100 0.060 0.000 0.763 104 G HN 0.657 nan 8.290 nan 0.000 0.554 105 Q N -0.464 119.366 119.800 0.050 0.000 2.172 105 Q HA 0.137 4.432 4.340 -0.076 0.000 0.200 105 Q C 2.590 178.629 176.000 0.066 0.000 0.964 105 Q CA 0.551 56.376 55.803 0.037 0.000 0.855 105 Q CB -0.136 28.643 28.738 0.067 0.000 0.918 105 Q HN 0.454 nan 8.270 nan 0.000 0.444 106 L N 0.062 121.350 121.223 0.108 0.000 2.109 106 L HA -0.141 4.153 4.340 -0.076 0.000 0.207 106 L C 2.326 179.330 176.870 0.223 0.000 1.086 106 L CA 0.976 55.909 54.840 0.155 0.000 0.760 106 L CB -0.271 41.910 42.059 0.204 0.000 0.910 106 L HN 0.220 nan 8.230 nan 0.000 0.437 107 E N 0.754 121.094 120.200 0.235 0.000 2.118 107 E HA -0.231 4.074 4.350 -0.076 0.000 0.195 107 E C 2.200 178.927 176.600 0.210 0.000 0.992 107 E CA 1.401 57.968 56.400 0.279 0.000 0.804 107 E CB -0.014 29.786 29.700 0.166 0.000 0.741 107 E HN 0.405 nan 8.360 nan 0.000 0.458 108 A N 0.704 123.566 122.820 0.070 0.000 1.933 108 A HA -0.085 4.190 4.320 -0.076 0.000 0.218 108 A C 2.378 179.986 177.584 0.041 0.000 1.175 108 A CA 1.765 53.772 52.037 -0.051 0.000 0.628 108 A CB -0.833 17.867 19.000 -0.499 0.000 0.814 108 A HN 0.413 nan 8.150 nan 0.000 0.444 109 A N -1.044 121.816 122.820 0.068 0.000 1.873 109 A HA 0.024 4.299 4.320 -0.076 0.000 0.215 109 A C 1.897 179.603 177.584 0.202 0.000 1.186 109 A CA 1.486 53.595 52.037 0.120 0.000 0.616 109 A CB -0.731 18.340 19.000 0.119 0.000 0.823 109 A HN 0.435 nan 8.150 nan 0.000 0.442 110 F N -0.008 120.080 119.950 0.230 0.000 2.216 110 F HA -0.069 4.412 4.527 -0.076 0.000 0.300 110 F C 2.247 178.165 175.800 0.196 0.000 1.085 110 F CA 1.741 59.864 58.000 0.205 0.000 1.326 110 F CB -0.208 38.876 39.000 0.139 0.000 1.027 110 F HN 0.170 nan 8.300 nan 0.000 0.497 111 K N 0.008 120.616 120.400 0.346 0.000 2.103 111 K HA -0.074 4.201 4.320 -0.076 0.000 0.204 111 K C 2.005 178.761 176.600 0.260 0.000 1.052 111 K CA 0.832 57.279 56.287 0.268 0.000 0.945 111 K CB -0.111 32.519 32.500 0.217 0.000 0.722 111 K HN 0.046 nan 8.250 nan 0.000 0.443 112 V N 1.452 121.527 119.914 0.269 0.000 2.307 112 V HA -0.240 3.835 4.120 -0.076 0.000 0.245 112 V C 2.175 178.489 176.094 0.367 0.000 1.045 112 V CA 1.487 63.949 62.300 0.270 0.000 1.024 112 V CB -0.421 31.505 31.823 0.171 0.000 0.651 112 V HN 0.341 nan 8.190 nan 0.000 0.449 113 L N 0.335 121.804 121.223 0.410 0.000 2.042 113 L HA -0.176 4.119 4.340 -0.076 0.000 0.210 113 L C 2.516 179.457 176.870 0.117 0.000 1.076 113 L CA 2.322 57.289 54.840 0.211 0.000 0.749 113 L CB -0.710 41.372 42.059 0.039 0.000 0.893 113 L HN 0.292 nan 8.230 nan 0.000 0.432 114 S N -0.282 115.536 115.700 0.197 0.000 2.370 114 S HA -0.124 4.301 4.470 -0.076 0.000 0.226 114 S C 1.836 176.517 174.600 0.134 0.000 1.033 114 S CA 1.196 59.507 58.200 0.185 0.000 1.011 114 S CB -0.971 62.404 63.200 0.292 0.000 0.852 114 S HN 0.720 nan 8.310 nan 0.000 0.457 115 G N 0.125 109.031 108.800 0.176 0.000 2.408 115 G HA2 -0.099 3.815 3.960 -0.076 0.000 0.215 115 G HA3 -0.099 3.815 3.960 -0.076 0.000 0.215 115 G C 1.195 176.184 174.900 0.148 0.000 1.156 115 G CA 0.150 45.337 45.100 0.145 0.000 0.793 115 G HN 0.487 nan 8.290 nan 0.000 0.535 116 F N 1.130 121.123 119.950 0.073 0.000 2.161 116 F HA -0.053 4.414 4.527 -0.100 0.000 0.300 116 F C 2.431 178.284 175.800 0.089 0.000 1.089 116 F CA 1.242 59.303 58.000 0.100 0.000 1.282 116 F CB 0.136 39.256 39.000 0.199 0.000 1.010 116 F HN 0.001 nan 8.300 nan 0.000 0.485 117 M N 0.269 119.945 119.600 0.127 0.000 2.549 117 M HA -0.130 4.305 4.480 -0.076 0.000 0.260 117 M C 1.775 178.104 176.300 0.048 0.000 1.076 117 M CA 1.072 56.385 55.300 0.022 0.000 1.090 117 M CB -0.961 31.279 32.600 -0.600 0.000 1.418 117 M HN 0.183 nan 8.290 nan 0.000 0.486 118 K N -0.393 120.005 120.400 -0.002 0.000 2.147 118 K HA -0.058 4.217 4.320 -0.076 0.000 0.205 118 K C 1.914 178.448 176.600 -0.110 0.000 1.049 118 K CA 1.205 57.487 56.287 -0.008 0.000 0.936 118 K CB -0.150 32.343 32.500 -0.011 0.000 0.722 118 K HN 0.252 nan 8.250 nan 0.000 0.446 119 S N 0.425 115.968 115.700 -0.262 0.000 2.469 119 S HA -0.115 4.310 4.470 -0.076 0.000 0.238 119 S C 0.794 174.933 174.600 -0.767 0.000 0.998 119 S CA 1.050 58.928 58.200 -0.538 0.000 0.957 119 S CB -0.154 62.557 63.200 -0.815 0.000 0.764 119 S HN 0.316 nan 8.310 nan 0.000 0.514 120 Y N 0.254 120.522 120.300 -0.054 0.000 2.681 120 Y HA 0.433 4.933 4.550 -0.084 0.000 0.267 120 Y C 1.534 177.469 175.900 0.058 0.000 1.166 120 Y CA -0.331 57.773 58.100 0.006 0.000 1.209 120 Y CB 0.115 38.594 38.460 0.031 0.000 1.161 120 Y HN 0.222 nan 8.280 nan 0.000 0.534 121 G N -0.279 108.569 108.800 0.081 0.000 2.157 121 G HA2 -0.240 3.675 3.960 -0.076 0.000 0.248 121 G HA3 -0.240 3.675 3.960 -0.076 0.000 0.248 121 G C 0.714 175.723 174.900 0.181 0.000 0.979 121 G CA -0.150 45.016 45.100 0.109 0.000 0.650 121 G HN 0.744 nan 8.290 nan 0.000 0.529 122 G N -0.103 108.844 108.800 0.244 0.000 2.441 122 G HA2 0.426 4.341 3.960 -0.076 0.000 0.243 122 G HA3 0.426 4.341 3.960 -0.076 0.000 0.243 122 G C -0.282 174.792 174.900 0.291 0.000 1.281 122 G CA 0.530 45.863 45.100 0.388 0.000 0.854 122 G HN 0.322 nan 8.290 nan 0.000 0.560 123 D N 0.924 121.517 120.400 0.321 0.000 2.316 123 D HA 0.036 4.630 4.640 -0.076 0.000 0.245 123 D C 1.206 177.684 176.300 0.296 0.000 1.171 123 D CA -0.438 53.696 54.000 0.224 0.000 0.856 123 D CB 1.284 42.172 40.800 0.146 0.000 1.090 123 D HN 0.589 nan 8.370 nan 0.000 0.476 124 E N 2.341 122.677 120.200 0.227 0.000 2.153 124 E HA -0.139 4.165 4.350 -0.076 0.000 0.194 124 E C 1.676 178.402 176.600 0.210 0.000 0.988 124 E CA 1.211 57.754 56.400 0.238 0.000 0.811 124 E CB -0.064 29.732 29.700 0.159 0.000 0.746 124 E HN 0.679 nan 8.360 nan 0.000 0.466 125 G N 0.442 109.327 108.800 0.142 0.000 2.408 125 G HA2 -0.203 3.711 3.960 -0.076 0.000 0.217 125 G HA3 -0.203 3.711 3.960 -0.076 0.000 0.217 125 G C 1.606 176.548 174.900 0.071 0.000 1.150 125 G CA 0.686 45.842 45.100 0.092 0.000 0.776 125 G HN 0.395 nan 8.290 nan 0.000 0.542 126 A N 0.271 123.135 122.820 0.072 0.000 1.873 126 A HA -0.008 4.267 4.320 -0.076 0.000 0.215 126 A C 2.160 179.692 177.584 -0.086 0.000 1.186 126 A CA 1.359 53.378 52.037 -0.030 0.000 0.616 126 A CB -0.689 18.270 19.000 -0.069 0.000 0.823 126 A HN 0.473 nan 8.150 nan 0.000 0.442 127 W N 0.194 121.515 121.300 0.034 0.000 2.402 127 W HA -0.052 4.570 4.660 -0.062 0.000 0.286 127 W C 2.505 179.026 176.519 0.004 0.000 1.221 127 W CA 1.708 59.076 57.345 0.039 0.000 1.257 127 W CB -0.528 28.997 29.460 0.108 0.000 1.120 127 W HN 0.231 nan 8.180 nan 0.000 0.551 128 T N -0.341 114.326 114.554 0.189 0.000 2.857 128 T HA -0.091 4.213 4.350 -0.076 0.000 0.266 128 T C 1.999 176.689 174.700 -0.017 0.000 1.048 128 T CA 1.483 63.639 62.100 0.094 0.000 1.139 128 T CB -0.515 68.409 68.868 0.094 0.000 0.874 128 T HN 0.158 nan 8.240 nan 0.000 0.455 129 A N 0.827 123.620 122.820 -0.045 0.000 1.898 129 A HA -0.010 4.264 4.320 -0.076 0.000 0.216 129 A C 2.513 179.994 177.584 -0.172 0.000 1.181 129 A CA 1.120 53.098 52.037 -0.098 0.000 0.620 129 A CB -0.879 18.067 19.000 -0.089 0.000 0.819 129 A HN 0.349 nan 8.150 nan 0.000 0.442 130 V N -0.317 119.466 119.914 -0.218 0.000 2.548 130 V HA -0.164 3.910 4.120 -0.076 0.000 0.249 130 V C 2.985 178.838 176.094 -0.402 0.000 1.055 130 V CA 1.658 63.770 62.300 -0.314 0.000 1.065 130 V CB -0.871 30.712 31.823 -0.400 0.000 0.681 130 V HN 0.604 nan 8.190 nan 0.000 0.462 131 A N 0.415 123.013 122.820 -0.371 0.000 1.930 131 A HA -0.052 4.222 4.320 -0.076 0.000 0.217 131 A C 2.398 179.643 177.584 -0.564 0.000 1.175 131 A CA 1.791 53.409 52.037 -0.698 0.000 0.627 131 A CB -1.078 17.660 19.000 -0.438 0.000 0.815 131 A HN 0.509 nan 8.150 nan 0.000 0.443 132 G N -0.471 108.143 108.800 -0.310 0.000 2.418 132 G HA2 0.020 3.934 3.960 -0.076 0.000 0.217 132 G HA3 0.020 3.934 3.960 -0.076 0.000 0.217 132 G C 1.736 176.492 174.900 -0.240 0.000 1.158 132 G CA 1.400 46.368 45.100 -0.219 0.000 0.771 132 G HN 0.761 nan 8.290 nan 0.000 0.545 133 A N 0.526 123.188 122.820 -0.264 0.000 1.898 133 A HA 0.127 4.402 4.320 -0.076 0.000 0.216 133 A C 2.442 179.841 177.584 -0.309 0.000 1.181 133 A CA 1.232 53.121 52.037 -0.246 0.000 0.620 133 A CB -0.390 18.466 19.000 -0.240 0.000 0.819 133 A HN 0.346 nan 8.150 nan 0.000 0.442 134 L N -1.164 119.782 121.223 -0.462 0.000 2.056 134 L HA -0.164 4.131 4.340 -0.076 0.000 0.207 134 L C 2.736 179.379 176.870 -0.378 0.000 1.078 134 L CA 0.928 55.436 54.840 -0.553 0.000 0.749 134 L CB -0.479 41.027 42.059 -0.922 0.000 0.901 134 L HN 0.303 nan 8.230 nan 0.000 0.433 135 M N -0.224 119.161 119.600 -0.358 0.000 2.213 135 M HA -0.085 4.349 4.480 -0.076 0.000 0.263 135 M C 2.316 178.554 176.300 -0.103 0.000 1.062 135 M CA 1.557 56.759 55.300 -0.163 0.000 1.105 135 M CB -1.633 30.893 32.600 -0.124 0.000 1.385 135 M HN 0.305 nan 8.290 nan 0.000 0.417 136 G N -0.157 108.564 108.800 -0.131 0.000 2.470 136 G HA2 -0.186 3.728 3.960 -0.076 0.000 0.220 136 G HA3 -0.186 3.728 3.960 -0.076 0.000 0.220 136 G C 1.486 176.342 174.900 -0.072 0.000 1.121 136 G CA 0.577 45.624 45.100 -0.088 0.000 0.766 136 G HN 0.533 nan 8.290 nan 0.000 0.553 137 E N -0.535 119.609 120.200 -0.093 0.000 2.276 137 E HA 0.177 4.482 4.350 -0.076 0.000 0.193 137 E C 2.238 178.832 176.600 -0.010 0.000 0.983 137 E CA -0.046 56.318 56.400 -0.059 0.000 0.861 137 E CB 0.183 29.834 29.700 -0.081 0.000 0.817 137 E HN 0.452 nan 8.360 nan 0.000 0.485 138 I N 0.908 121.483 120.570 0.007 0.000 2.429 138 I HA -0.145 3.980 4.170 -0.076 0.000 0.247 138 I C 2.522 178.672 176.117 0.055 0.000 1.099 138 I CA 0.696 62.045 61.300 0.081 0.000 1.422 138 I CB 0.013 38.114 38.000 0.169 0.000 1.112 138 I HN 0.045 nan 8.210 nan 0.000 0.430 139 E N 1.838 122.059 120.200 0.035 0.000 2.086 139 E HA -0.234 4.071 4.350 -0.076 0.000 0.200 139 E C -0.703 175.909 176.600 0.020 0.000 1.012 139 E CA 1.834 58.251 56.400 0.029 0.000 0.812 139 E CB -0.709 29.003 29.700 0.020 0.000 0.743 139 E HN 0.301 nan 8.360 nan 0.000 0.453 140 P HA -0.115 nan 4.420 nan 0.000 0.222 140 P C -0.027 177.281 177.300 0.014 0.000 1.147 140 P CA 1.226 64.332 63.100 0.010 0.000 0.790 140 P CB 0.028 31.731 31.700 0.004 0.000 0.780 141 D N -1.366 119.047 120.400 0.021 0.000 2.342 141 D HA 0.162 4.756 4.640 -0.076 0.000 0.221 141 D C 0.973 177.283 176.300 0.016 0.000 1.101 141 D CA 0.355 54.368 54.000 0.022 0.000 0.837 141 D CB 0.362 41.182 40.800 0.034 0.000 0.938 141 D HN 0.273 nan 8.370 nan 0.000 0.508 142 M N 0.000 119.609 119.600 0.016 0.000 2.572 142 M HA 0.000 4.434 4.480 -0.076 0.000 0.227 142 M CA 0.000 55.306 55.300 0.011 0.000 0.988 142 M CB 0.000 32.609 32.600 0.014 0.000 1.302 142 M HN 0.000 nan 8.290 nan 0.000 0.411