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 1vyh_1_J DATA FIRST_RESID 6 DATA SEQUENCE SNPAAIPHAA EDIQGDDRWM SQHNRFVLDC KDKEPDVLFV GDSMVQLMQQ DATA SEQUENCE YEIWRELFSP LHALNFGIGG DTTRHVLWRL KNGELENIKP KVIVVWVGTN DATA SEQUENCE NHENTAEEVA GGIEAIVQLI NTRQPQAKII VLGLLPRGEK PNPLRQKNAK DATA SEQUENCE VNQLLKVSLP KLANVQLLDT DGGFVHSDGA ISCHDMFDFL HLTGGGYAKI DATA SEQUENCE CKPLHELIMQ LLEETPEE 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.598 174.600 -0.003 0.000 1.055 6 S CA 0.000 58.200 58.200 0.001 0.000 1.107 6 S CB 0.000 63.202 63.200 0.002 0.000 0.593 7 N N 5.714 124.412 118.700 -0.002 0.000 2.401 7 N HA 0.282 5.022 4.740 -0.000 0.000 0.255 7 N C -1.139 174.362 175.510 -0.014 0.000 1.110 7 N CA -2.063 50.983 53.050 -0.007 0.000 0.949 7 N CB 0.945 39.431 38.487 -0.001 0.000 1.110 7 N HN 0.348 nan 8.380 nan 0.000 0.490 8 P HA -0.237 nan 4.420 nan 0.000 0.216 8 P C 0.887 178.156 177.300 -0.053 0.000 1.154 8 P CA 1.208 64.280 63.100 -0.046 0.000 0.865 8 P CB 0.041 31.707 31.700 -0.056 0.000 0.789 9 A N -0.146 122.651 122.820 -0.039 0.000 2.125 9 A HA 0.041 4.361 4.320 -0.000 0.000 0.219 9 A C 2.113 179.688 177.584 -0.015 0.000 1.156 9 A CA 1.755 53.770 52.037 -0.036 0.000 0.671 9 A CB -1.035 17.952 19.000 -0.022 0.000 0.794 9 A HN 0.290 nan 8.150 nan 0.000 0.459 10 A N -1.106 121.713 122.820 -0.003 0.000 2.503 10 A HA 0.537 4.857 4.320 -0.000 0.000 0.263 10 A C 0.323 177.925 177.584 0.030 0.000 1.258 10 A CA -0.327 51.721 52.037 0.019 0.000 0.936 10 A CB -0.005 19.008 19.000 0.021 0.000 1.070 10 A HN 0.325 nan 8.150 nan 0.000 0.522 11 I N 3.063 123.644 120.570 0.019 0.000 2.297 11 I HA 0.231 4.400 4.170 -0.000 0.000 0.291 11 I C -2.126 174.043 176.117 0.086 0.000 1.033 11 I CA -2.276 59.049 61.300 0.042 0.000 1.253 11 I CB 1.590 39.600 38.000 0.017 0.000 1.396 11 I HN 0.117 nan 8.210 nan 0.000 0.476 12 P HA -0.018 nan 4.420 nan 0.000 0.269 12 P C -0.776 176.733 177.300 0.349 0.000 1.215 12 P CA 0.378 63.631 63.100 0.254 0.000 0.780 12 P CB 0.683 32.537 31.700 0.257 0.000 0.898 13 H N 0.327 119.524 119.070 0.211 0.000 3.174 13 H HA 0.368 4.924 4.556 -0.000 0.000 0.307 13 H C -1.678 173.487 175.328 -0.272 0.000 1.116 13 H CA -0.549 55.480 56.048 -0.031 0.000 1.489 13 H CB 0.992 30.682 29.762 -0.120 0.000 2.104 13 H HN 0.505 nan 8.280 nan 0.000 0.414 14 A N 3.539 125.679 122.820 -1.133 0.000 2.409 14 A HA 0.619 4.939 4.320 -0.000 0.000 0.262 14 A C 0.407 177.234 177.584 -1.262 0.000 1.113 14 A CA 0.097 51.276 52.037 -1.431 0.000 0.790 14 A CB 0.181 18.029 19.000 -1.920 0.000 1.046 14 A HN 0.777 nan 8.150 nan 0.000 0.496 15 A N 2.860 124.719 122.820 -1.601 0.000 2.438 15 A HA 0.359 4.679 4.320 -0.000 0.000 0.280 15 A C 0.409 177.444 177.584 -0.915 0.000 1.160 15 A CA -0.132 51.103 52.037 -1.337 0.000 0.821 15 A CB -0.355 17.352 19.000 -2.154 0.000 1.101 15 A HN 0.870 nan 8.150 nan 0.000 0.515 16 E N 1.901 121.783 120.200 -0.531 0.000 2.376 16 E HA 0.082 4.431 4.350 -0.000 0.000 0.266 16 E C -0.322 176.127 176.600 -0.251 0.000 1.009 16 E CA -0.067 56.142 56.400 -0.319 0.000 0.902 16 E CB 0.444 30.025 29.700 -0.198 0.000 0.972 16 E HN 0.712 nan 8.360 nan 0.000 0.439 17 D N 4.246 124.544 120.400 -0.171 0.000 2.339 17 D HA 0.033 4.673 4.640 -0.000 0.000 0.256 17 D C 0.514 176.765 176.300 -0.082 0.000 1.214 17 D CA -0.100 53.836 54.000 -0.107 0.000 0.877 17 D CB 0.440 41.210 40.800 -0.051 0.000 1.111 17 D HN 0.493 nan 8.370 nan 0.000 0.478 18 I N -0.083 120.442 120.570 -0.076 0.000 4.082 18 I HA 0.206 4.376 4.170 -0.000 0.000 0.337 18 I C 1.479 177.572 176.117 -0.040 0.000 1.352 18 I CA -0.436 60.831 61.300 -0.055 0.000 1.097 18 I CB 0.086 38.052 38.000 -0.056 0.000 1.048 18 I HN 0.310 nan 8.210 nan 0.000 0.393 19 Q N 1.738 121.515 119.800 -0.038 0.000 2.259 19 Q HA 0.270 4.610 4.340 -0.000 0.000 0.201 19 Q C 1.760 177.747 176.000 -0.022 0.000 0.938 19 Q CA 1.278 57.065 55.803 -0.027 0.000 0.872 19 Q CB 0.529 29.252 28.738 -0.024 0.000 0.971 19 Q HN 0.719 nan 8.270 nan 0.000 0.494 20 G N 0.939 109.726 108.800 -0.022 0.000 2.380 20 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.197 20 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.197 20 G C 0.320 175.211 174.900 -0.016 0.000 1.001 20 G CA 0.321 45.410 45.100 -0.019 0.000 0.668 20 G HN 0.451 nan 8.290 nan 0.000 0.483 21 D N 1.007 121.398 120.400 -0.015 0.000 2.339 21 D HA 0.298 4.938 4.640 -0.000 0.000 0.217 21 D C 0.716 177.009 176.300 -0.013 0.000 1.050 21 D CA 0.425 54.416 54.000 -0.015 0.000 0.856 21 D CB -0.196 40.594 40.800 -0.017 0.000 0.922 21 D HN 0.362 nan 8.370 nan 0.000 0.518 22 D N 0.247 120.643 120.400 -0.007 0.000 2.740 22 D HA -0.246 4.394 4.640 -0.000 0.000 0.231 22 D C 0.850 177.153 176.300 0.005 0.000 1.194 22 D CA 0.452 54.454 54.000 0.004 0.000 0.673 22 D CB -0.432 40.368 40.800 -0.001 0.000 0.995 22 D HN 0.254 nan 8.370 nan 0.000 0.411 23 R N -0.535 119.974 120.500 0.015 0.000 2.127 23 R HA -0.022 4.318 4.340 -0.000 0.000 0.217 23 R C 1.807 178.104 176.300 -0.006 0.000 1.074 23 R CA 1.096 57.192 56.100 -0.007 0.000 0.991 23 R CB -0.166 30.132 30.300 -0.002 0.000 0.895 23 R HN 0.539 nan 8.270 nan 0.000 0.450 24 W N 1.054 122.268 121.300 -0.144 0.000 2.378 24 W HA -0.165 4.495 4.660 -0.000 0.000 0.313 24 W C 1.925 178.343 176.519 -0.167 0.000 1.197 24 W CA 1.226 58.464 57.345 -0.179 0.000 1.304 24 W CB -0.043 29.283 29.460 -0.223 0.000 1.148 24 W HN -0.088 nan 8.180 nan 0.000 0.494 25 M N 0.188 119.804 119.600 0.027 0.000 2.229 25 M HA -0.165 4.315 4.480 -0.000 0.000 0.264 25 M C 2.084 178.286 176.300 -0.163 0.000 1.063 25 M CA 1.598 56.859 55.300 -0.065 0.000 1.114 25 M CB -1.549 31.090 32.600 0.066 0.000 1.387 25 M HN -0.065 nan 8.290 nan 0.000 0.420 26 S N 0.483 116.093 115.700 -0.150 0.000 2.365 26 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 26 S C 1.846 176.266 174.600 -0.300 0.000 1.039 26 S CA 1.318 59.414 58.200 -0.173 0.000 1.033 26 S CB -0.267 62.856 63.200 -0.128 0.000 0.887 26 S HN 0.551 nan 8.310 nan 0.000 0.447 27 Q N -0.384 119.157 119.800 -0.431 0.000 2.079 27 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 27 Q C 2.162 177.498 176.000 -1.107 0.000 0.974 27 Q CA 1.610 56.982 55.803 -0.717 0.000 0.840 27 Q CB -0.296 28.000 28.738 -0.736 0.000 0.898 27 Q HN 0.652 nan 8.270 nan 0.000 0.430 28 H N 1.266 119.732 119.070 -1.007 0.000 2.319 28 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 28 H C 1.615 176.641 175.328 -0.504 0.000 1.092 28 H CA 2.057 57.597 56.048 -0.846 0.000 1.302 28 H CB -0.109 29.258 29.762 -0.659 0.000 1.373 28 H HN 0.156 nan 8.280 nan 0.000 0.497 29 N N 0.487 118.892 118.700 -0.492 0.000 2.018 29 N HA -0.183 4.557 4.740 -0.000 0.000 0.196 29 N C 2.078 177.409 175.510 -0.299 0.000 1.043 29 N CA 1.491 54.314 53.050 -0.379 0.000 0.856 29 N CB -0.491 37.870 38.487 -0.210 0.000 1.042 29 N HN 0.350 nan 8.380 nan 0.000 0.423 30 R N -0.106 120.230 120.500 -0.273 0.000 2.140 30 R HA -0.151 4.189 4.340 -0.000 0.000 0.250 30 R C 2.157 178.485 176.300 0.048 0.000 1.150 30 R CA 1.474 57.506 56.100 -0.114 0.000 0.966 30 R CB -0.395 29.833 30.300 -0.121 0.000 0.869 30 R HN 0.325 nan 8.270 nan 0.000 0.445 31 F N -0.515 119.240 119.950 -0.325 0.000 2.113 31 F HA -0.206 4.321 4.527 -0.000 0.000 0.297 31 F C 2.425 178.009 175.800 -0.360 0.000 1.103 31 F CA 0.562 58.243 58.000 -0.532 0.000 1.248 31 F CB -0.156 38.126 39.000 -1.197 0.000 0.999 31 F HN -0.091 nan 8.300 nan 0.000 0.475 32 V N 0.601 120.396 119.914 -0.199 0.000 2.343 32 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 32 V C 2.205 178.276 176.094 -0.038 0.000 1.051 32 V CA 1.558 63.766 62.300 -0.154 0.000 1.036 32 V CB -0.720 30.928 31.823 -0.292 0.000 0.654 32 V HN 0.316 nan 8.190 nan 0.000 0.451 33 L N 0.159 121.355 121.223 -0.045 0.000 2.042 33 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 33 L C 2.251 179.158 176.870 0.062 0.000 1.076 33 L CA 2.064 56.905 54.840 0.002 0.000 0.749 33 L CB -0.602 41.451 42.059 -0.010 0.000 0.893 33 L HN 0.292 nan 8.230 nan 0.000 0.432 34 D N -0.776 119.696 120.400 0.120 0.000 2.182 34 D HA -0.208 4.432 4.640 -0.000 0.000 0.201 34 D C 2.248 178.661 176.300 0.188 0.000 0.986 34 D CA 1.554 55.663 54.000 0.181 0.000 0.847 34 D CB -0.462 40.516 40.800 0.296 0.000 0.942 34 D HN 0.464 nan 8.370 nan 0.000 0.467 35 C N 0.496 119.926 119.300 0.218 0.000 2.432 35 C HA -0.044 4.416 4.460 -0.000 0.000 0.282 35 C C 2.442 177.491 174.990 0.099 0.000 1.388 35 C CA 0.169 59.299 59.018 0.187 0.000 1.777 35 C CB -0.610 27.248 27.740 0.196 0.000 1.882 35 C HN 0.340 nan 8.230 nan 0.000 0.520 36 K N 1.068 121.511 120.400 0.072 0.000 2.116 36 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 36 K C 0.696 177.322 176.600 0.042 0.000 1.052 36 K CA 2.119 58.432 56.287 0.044 0.000 0.952 36 K CB 0.068 32.585 32.500 0.027 0.000 0.729 36 K HN 0.579 nan 8.250 nan 0.000 0.446 37 D N -1.180 119.250 120.400 0.050 0.000 2.516 37 D HA 0.082 4.722 4.640 -0.000 0.000 0.241 37 D C -0.236 176.093 176.300 0.048 0.000 1.246 37 D CA -0.339 53.686 54.000 0.042 0.000 0.808 37 D CB 0.233 41.054 40.800 0.035 0.000 1.147 37 D HN -0.060 nan 8.370 nan 0.000 0.527 38 K N 1.084 121.520 120.400 0.061 0.000 2.127 38 K HA 0.474 4.794 4.320 -0.000 0.000 0.240 38 K C 0.069 176.699 176.600 0.051 0.000 1.024 38 K CA -0.322 56.002 56.287 0.061 0.000 0.918 38 K CB 0.838 33.381 32.500 0.071 0.000 1.108 38 K HN 0.219 nan 8.250 nan 0.000 0.485 39 E N 0.705 120.935 120.200 0.050 0.000 2.829 39 E HA 0.227 4.577 4.350 -0.000 0.000 0.350 39 E C -2.638 173.984 176.600 0.036 0.000 1.119 39 E CA -1.458 54.962 56.400 0.033 0.000 0.764 39 E CB 0.708 30.421 29.700 0.022 0.000 1.576 39 E HN 0.284 nan 8.360 nan 0.000 0.379 40 P HA 0.314 nan 4.420 nan 0.000 0.278 40 P C -0.365 176.953 177.300 0.031 0.000 1.258 40 P CA -0.356 62.776 63.100 0.053 0.000 0.811 40 P CB 1.505 33.214 31.700 0.014 0.000 1.063 41 D N -0.881 119.554 120.400 0.058 0.000 2.277 41 D HA 0.074 4.714 4.640 -0.000 0.000 0.209 41 D C 0.277 176.597 176.300 0.034 0.000 0.970 41 D CA 0.993 55.011 54.000 0.030 0.000 0.874 41 D CB 0.318 41.141 40.800 0.038 0.000 0.982 41 D HN 0.088 nan 8.370 nan 0.000 0.504 42 V N 1.217 121.172 119.914 0.069 0.000 2.735 42 V HA 0.446 4.566 4.120 -0.000 0.000 0.310 42 V C -0.514 175.625 176.094 0.075 0.000 1.061 42 V CA -0.853 61.489 62.300 0.071 0.000 0.913 42 V CB 3.106 35.023 31.823 0.156 0.000 1.005 42 V HN -0.065 nan 8.190 nan 0.000 0.428 43 L N 3.790 125.016 121.223 0.005 0.000 2.406 43 L HA 0.609 4.949 4.340 -0.000 0.000 0.272 43 L C -1.710 175.151 176.870 -0.016 0.000 0.980 43 L CA -0.345 54.471 54.840 -0.040 0.000 0.831 43 L CB 1.773 43.740 42.059 -0.154 0.000 1.253 43 L HN 0.564 nan 8.230 nan 0.000 0.406 44 F N 4.599 124.501 119.950 -0.080 0.000 2.385 44 F HA 0.432 4.959 4.527 -0.000 0.000 0.360 44 F C 0.373 176.185 175.800 0.020 0.000 1.122 44 F CA -0.522 57.488 58.000 0.018 0.000 1.090 44 F CB 1.675 40.743 39.000 0.114 0.000 1.150 44 F HN 0.140 nan 8.300 nan 0.000 0.472 45 V N 1.280 121.310 119.914 0.193 0.000 2.815 45 V HA 1.093 5.213 4.120 -0.000 0.000 0.314 45 V C -0.046 176.208 176.094 0.267 0.000 1.064 45 V CA -0.187 62.255 62.300 0.238 0.000 0.952 45 V CB 1.107 33.061 31.823 0.219 0.000 1.020 45 V HN 1.028 nan 8.190 nan 0.000 0.439 46 G N 3.485 112.447 108.800 0.271 0.000 2.334 46 G HA2 0.287 4.247 3.960 -0.000 0.000 0.249 46 G HA3 0.287 4.247 3.960 -0.000 0.000 0.249 46 G C -1.164 173.857 174.900 0.202 0.000 1.327 46 G CA 0.142 45.386 45.100 0.240 0.000 0.979 46 G HN 1.330 nan 8.290 nan 0.000 0.471 47 D N -0.987 119.483 120.400 0.116 0.000 2.560 47 D HA 0.534 5.174 4.640 -0.000 0.000 0.277 47 D C 2.087 178.414 176.300 0.045 0.000 1.194 47 D CA 1.039 55.086 54.000 0.078 0.000 1.092 47 D CB 0.107 40.917 40.800 0.016 0.000 1.169 47 D HN 0.843 nan 8.370 nan 0.000 0.607 48 S N -0.656 115.070 115.700 0.043 0.000 2.389 48 S HA -0.297 4.173 4.470 -0.000 0.000 0.231 48 S C 1.953 176.583 174.600 0.050 0.000 1.052 48 S CA 1.590 59.829 58.200 0.065 0.000 1.053 48 S CB -0.713 62.586 63.200 0.165 0.000 0.886 48 S HN 0.469 nan 8.310 nan 0.000 0.456 49 M N 1.257 120.785 119.600 -0.120 0.000 2.149 49 M HA 0.004 4.484 4.480 -0.000 0.000 0.261 49 M C 2.316 178.711 176.300 0.157 0.000 1.064 49 M CA 0.957 56.122 55.300 -0.225 0.000 1.102 49 M CB -1.858 29.888 32.600 -1.423 0.000 1.369 49 M HN 0.273 nan 8.290 nan 0.000 0.408 50 V N 0.191 120.195 119.914 0.150 0.000 2.323 50 V HA -0.260 3.860 4.120 -0.000 0.000 0.244 50 V C 2.578 178.724 176.094 0.087 0.000 1.041 50 V CA 2.003 64.488 62.300 0.307 0.000 1.025 50 V CB -0.798 31.223 31.823 0.331 0.000 0.656 50 V HN 0.510 nan 8.190 nan 0.000 0.451 51 Q N -0.404 119.422 119.800 0.043 0.000 2.061 51 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 51 Q C 2.271 178.172 176.000 -0.165 0.000 0.984 51 Q CA 1.935 57.707 55.803 -0.052 0.000 0.846 51 Q CB -0.218 28.522 28.738 0.004 0.000 0.902 51 Q HN 0.528 nan 8.270 nan 0.000 0.421 52 L N 0.204 121.373 121.223 -0.092 0.000 2.201 52 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 52 L C 2.450 179.072 176.870 -0.415 0.000 1.105 52 L CA 0.898 55.625 54.840 -0.187 0.000 0.775 52 L CB -0.327 41.759 42.059 0.045 0.000 0.913 52 L HN 0.571 nan 8.230 nan 0.000 0.440 53 M N -0.652 118.716 119.600 -0.388 0.000 2.144 53 M HA -0.339 4.141 4.480 -0.000 0.000 0.260 53 M C 2.137 178.207 176.300 -0.385 0.000 1.067 53 M CA 1.873 56.849 55.300 -0.540 0.000 1.095 53 M CB -0.132 32.422 32.600 -0.076 0.000 1.365 53 M HN 0.312 nan 8.290 nan 0.000 0.406 54 Q N -0.486 118.899 119.800 -0.692 0.000 2.226 54 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 54 Q C 1.566 177.274 176.000 -0.485 0.000 0.975 54 Q CA 1.058 56.270 55.803 -0.985 0.000 0.866 54 Q CB 0.150 28.243 28.738 -1.075 0.000 0.915 54 Q HN 0.529 nan 8.270 nan 0.000 0.440 55 Q N -1.098 118.426 119.800 -0.461 0.000 2.444 55 Q HA 0.030 4.370 4.340 -0.000 0.000 0.206 55 Q C -0.447 175.366 176.000 -0.311 0.000 0.948 55 Q CA 0.517 56.078 55.803 -0.403 0.000 0.946 55 Q CB 0.204 28.660 28.738 -0.471 0.000 1.027 55 Q HN 0.414 nan 8.270 nan 0.000 0.513 56 Y N 0.238 120.492 120.300 -0.076 0.000 2.361 56 Y HA 0.107 4.657 4.550 -0.000 0.000 0.332 56 Y C 1.603 177.543 175.900 0.067 0.000 1.101 56 Y CA -0.942 57.156 58.100 -0.002 0.000 1.137 56 Y CB 1.253 39.701 38.460 -0.020 0.000 1.207 56 Y HN -0.087 nan 8.280 nan 0.000 0.463 57 E N 1.840 122.187 120.200 0.245 0.000 2.187 57 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 57 E C 1.861 178.545 176.600 0.140 0.000 1.004 57 E CA 1.546 58.036 56.400 0.150 0.000 0.813 57 E CB -0.140 29.620 29.700 0.100 0.000 0.736 57 E HN 0.804 nan 8.360 nan 0.000 0.468 58 I N -1.207 119.462 120.570 0.165 0.000 3.001 58 I HA -0.118 4.052 4.170 -0.000 0.000 0.268 58 I C 2.070 178.277 176.117 0.150 0.000 1.267 58 I CA 0.873 62.240 61.300 0.112 0.000 1.472 58 I CB -0.206 37.867 38.000 0.121 0.000 1.089 58 I HN 0.108 nan 8.210 nan 0.000 0.468 59 W N 3.229 124.577 121.300 0.081 0.000 2.407 59 W HA -0.170 4.490 4.660 -0.000 0.000 0.305 59 W C 2.336 178.878 176.519 0.039 0.000 1.196 59 W CA 1.863 59.282 57.345 0.123 0.000 1.311 59 W CB -0.221 29.262 29.460 0.039 0.000 1.135 59 W HN 0.303 nan 8.180 nan 0.000 0.514 60 R N 0.746 121.380 120.500 0.222 0.000 2.316 60 R HA -0.092 4.248 4.340 -0.000 0.000 0.202 60 R C 1.790 178.051 176.300 -0.065 0.000 1.029 60 R CA 1.799 57.948 56.100 0.081 0.000 1.018 60 R CB -0.788 29.579 30.300 0.112 0.000 0.888 60 R HN 0.277 nan 8.270 nan 0.000 0.471 61 E N -0.007 120.127 120.200 -0.110 0.000 2.415 61 E HA -0.014 4.336 4.350 -0.000 0.000 0.197 61 E C 1.026 177.423 176.600 -0.337 0.000 1.007 61 E CA 0.218 56.514 56.400 -0.174 0.000 0.890 61 E CB 0.305 29.932 29.700 -0.122 0.000 0.891 61 E HN 0.381 nan 8.360 nan 0.000 0.496 62 L N -1.127 119.780 121.223 -0.527 0.000 2.586 62 L HA 0.232 4.572 4.340 -0.000 0.000 0.204 62 L C 1.193 177.512 176.870 -0.920 0.000 1.053 62 L CA 0.628 54.904 54.840 -0.941 0.000 0.856 62 L CB 0.172 41.380 42.059 -1.418 0.000 1.192 62 L HN 0.087 nan 8.230 nan 0.000 0.484 63 F N -2.100 117.507 119.950 -0.572 0.000 2.622 63 F HA 0.216 4.743 4.527 -0.000 0.000 0.288 63 F C 2.444 177.878 175.800 -0.609 0.000 1.120 63 F CA 0.319 57.908 58.000 -0.685 0.000 1.423 63 F CB -0.796 37.368 39.000 -1.394 0.000 1.127 63 F HN -0.178 nan 8.300 nan 0.000 0.588 64 S N 1.171 116.605 115.700 -0.444 0.000 2.368 64 S HA -0.158 4.312 4.470 -0.000 0.000 0.226 64 S C -0.583 173.911 174.600 -0.176 0.000 1.044 64 S CA 1.967 60.046 58.200 -0.201 0.000 1.062 64 S CB -1.170 61.974 63.200 -0.093 0.000 0.931 64 S HN 0.186 nan 8.310 nan 0.000 0.440 65 P HA 0.109 nan 4.420 nan 0.000 0.245 65 P C 0.679 177.964 177.300 -0.024 0.000 1.212 65 P CA 0.333 63.352 63.100 -0.135 0.000 0.774 65 P CB 0.074 31.722 31.700 -0.087 0.000 0.999 66 L N -1.721 119.510 121.223 0.014 0.000 2.558 66 L HA 0.107 4.447 4.340 -0.000 0.000 0.225 66 L C -0.160 176.875 176.870 0.275 0.000 1.128 66 L CA 0.458 55.391 54.840 0.155 0.000 0.868 66 L CB -2.052 40.100 42.059 0.156 0.000 1.006 66 L HN 0.152 nan 8.230 nan 0.000 0.454 67 H N -1.457 117.630 119.070 0.029 0.000 2.935 67 H HA -0.017 4.539 4.556 -0.000 0.000 0.341 67 H C 0.188 175.551 175.328 0.057 0.000 1.161 67 H CA 0.466 56.538 56.048 0.040 0.000 1.135 67 H CB -1.462 28.317 29.762 0.028 0.000 1.605 67 H HN 0.341 nan 8.280 nan 0.000 0.409 68 A N 2.144 125.045 122.820 0.136 0.000 2.350 68 A HA 0.768 5.088 4.320 -0.000 0.000 0.324 68 A C -0.205 177.497 177.584 0.198 0.000 1.118 68 A CA -0.771 51.370 52.037 0.173 0.000 0.783 68 A CB 1.365 20.444 19.000 0.133 0.000 1.236 68 A HN 0.316 nan 8.150 nan 0.000 0.457 69 L N 2.020 123.309 121.223 0.110 0.000 2.331 69 L HA 0.460 4.800 4.340 -0.000 0.000 0.275 69 L C -0.098 176.741 176.870 -0.053 0.000 1.022 69 L CA -0.825 53.987 54.840 -0.046 0.000 0.812 69 L CB 1.743 43.594 42.059 -0.347 0.000 1.257 69 L HN 0.780 nan 8.230 nan 0.000 0.435 70 N N 2.727 121.346 118.700 -0.135 0.000 2.518 70 N HA 0.268 5.008 4.740 -0.000 0.000 0.254 70 N C -0.726 174.670 175.510 -0.191 0.000 0.979 70 N CA -0.295 52.659 53.050 -0.159 0.000 0.930 70 N CB 0.797 39.029 38.487 -0.425 0.000 1.152 70 N HN 0.520 nan 8.380 nan 0.000 0.505 71 F N 1.355 121.064 119.950 -0.401 0.000 2.898 71 F HA 0.272 4.799 4.527 -0.000 0.000 0.290 71 F C 1.552 177.285 175.800 -0.111 0.000 1.195 71 F CA -0.879 56.601 58.000 -0.866 0.000 1.387 71 F CB 0.768 39.425 39.000 -0.572 0.000 0.976 71 F HN 0.398 nan 8.300 nan 0.000 0.510 72 G N 1.506 110.435 108.800 0.214 0.000 2.395 72 G HA2 0.582 4.541 3.960 -0.000 0.000 0.283 72 G HA3 0.582 4.541 3.960 -0.000 0.000 0.283 72 G C -0.695 174.395 174.900 0.316 0.000 1.178 72 G CA -0.295 44.960 45.100 0.258 0.000 0.837 72 G HN 0.226 nan 8.290 nan 0.000 0.518 73 I N 1.152 121.871 120.570 0.249 0.000 2.545 73 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 73 I C 0.862 177.068 176.117 0.147 0.000 1.040 73 I CA -1.062 60.337 61.300 0.165 0.000 1.068 73 I CB 2.204 40.275 38.000 0.118 0.000 1.251 73 I HN 0.595 nan 8.210 nan 0.000 0.424 74 G N 2.541 111.403 108.800 0.103 0.000 2.398 74 G HA2 0.387 4.346 3.960 -0.000 0.000 0.246 74 G HA3 0.387 4.346 3.960 -0.000 0.000 0.246 74 G C 0.977 175.945 174.900 0.114 0.000 1.289 74 G CA 0.527 45.684 45.100 0.095 0.000 0.869 74 G HN 1.197 nan 8.290 nan 0.000 0.543 75 G N 1.859 110.726 108.800 0.112 0.000 2.189 75 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.267 75 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.267 75 G C 0.293 175.260 174.900 0.111 0.000 0.975 75 G CA 0.528 45.690 45.100 0.102 0.000 0.644 75 G HN 0.835 nan 8.290 nan 0.000 0.537 76 D N 1.025 121.519 120.400 0.157 0.000 2.399 76 D HA 0.519 5.159 4.640 -0.000 0.000 0.241 76 D C 1.293 177.745 176.300 0.253 0.000 1.133 76 D CA 1.125 55.280 54.000 0.259 0.000 0.890 76 D CB 0.939 41.938 40.800 0.331 0.000 1.201 76 D HN 0.475 nan 8.370 nan 0.000 0.432 77 T N -2.633 112.141 114.554 0.367 0.000 2.922 77 T HA 0.363 4.713 4.350 -0.000 0.000 0.281 77 T C 1.557 176.326 174.700 0.115 0.000 1.005 77 T CA -0.130 62.051 62.100 0.136 0.000 0.982 77 T CB 0.962 69.836 68.868 0.010 0.000 1.158 77 T HN 0.378 nan 8.240 nan 0.000 0.566 78 T N -0.272 114.313 114.554 0.051 0.000 2.665 78 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 78 T C 1.912 176.652 174.700 0.068 0.000 1.035 78 T CA 1.075 63.215 62.100 0.068 0.000 1.151 78 T CB -0.594 68.296 68.868 0.037 0.000 0.862 78 T HN 0.626 nan 8.240 nan 0.000 0.438 79 R N 0.582 121.066 120.500 -0.025 0.000 2.105 79 R HA -0.099 4.241 4.340 -0.000 0.000 0.239 79 R C 2.465 178.795 176.300 0.049 0.000 1.135 79 R CA 1.923 58.001 56.100 -0.037 0.000 0.967 79 R CB -0.548 29.655 30.300 -0.162 0.000 0.861 79 R HN 0.687 nan 8.270 nan 0.000 0.442 80 H N -0.510 118.670 119.070 0.183 0.000 2.333 80 H HA -0.041 4.515 4.556 -0.000 0.000 0.302 80 H C 2.240 177.789 175.328 0.369 0.000 1.075 80 H CA 1.088 57.284 56.048 0.246 0.000 1.348 80 H CB -0.068 29.811 29.762 0.195 0.000 1.393 80 H HN -0.101 nan 8.280 nan 0.000 0.509 81 V N 1.076 121.234 119.914 0.408 0.000 2.324 81 V HA -0.274 3.846 4.120 -0.000 0.000 0.250 81 V C 2.382 178.655 176.094 0.298 0.000 1.060 81 V CA 1.607 64.109 62.300 0.337 0.000 1.042 81 V CB -0.551 31.428 31.823 0.260 0.000 0.650 81 V HN 0.359 nan 8.190 nan 0.000 0.450 82 L N -1.745 119.632 121.223 0.255 0.000 1.956 82 L HA -0.284 4.056 4.340 -0.000 0.000 0.216 82 L C 2.291 179.314 176.870 0.255 0.000 1.073 82 L CA 2.777 57.744 54.840 0.213 0.000 0.762 82 L CB -0.618 41.546 42.059 0.174 0.000 0.889 82 L HN 0.574 nan 8.230 nan 0.000 0.433 83 W N 0.869 122.244 121.300 0.126 0.000 2.304 83 W HA -0.286 4.374 4.660 -0.000 0.000 0.315 83 W C 2.844 179.412 176.519 0.081 0.000 1.233 83 W CA 1.822 59.233 57.345 0.110 0.000 1.261 83 W CB -0.154 29.387 29.460 0.135 0.000 1.150 83 W HN 0.001 nan 8.180 nan 0.000 0.494 84 R N -0.237 120.581 120.500 0.530 0.000 2.094 84 R HA -0.229 4.111 4.340 -0.000 0.000 0.239 84 R C 2.221 178.609 176.300 0.145 0.000 1.137 84 R CA 2.204 58.466 56.100 0.270 0.000 0.943 84 R CB -1.148 29.323 30.300 0.286 0.000 0.850 84 R HN 0.353 nan 8.270 nan 0.000 0.433 85 L N 0.496 121.818 121.223 0.165 0.000 2.056 85 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 85 L C 2.656 179.546 176.870 0.034 0.000 1.078 85 L CA 1.279 56.197 54.840 0.130 0.000 0.749 85 L CB -0.461 41.683 42.059 0.143 0.000 0.901 85 L HN 0.197 nan 8.230 nan 0.000 0.433 86 K N 0.337 120.718 120.400 -0.031 0.000 2.103 86 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 86 K C 0.881 177.348 176.600 -0.220 0.000 1.048 86 K CA 1.083 57.297 56.287 -0.121 0.000 0.930 86 K CB 0.055 32.461 32.500 -0.157 0.000 0.716 86 K HN 0.358 nan 8.250 nan 0.000 0.444 87 N N -0.162 118.314 118.700 -0.373 0.000 2.575 87 N HA 0.058 4.798 4.740 -0.000 0.000 0.275 87 N C -0.061 175.389 175.510 -0.101 0.000 1.202 87 N CA 0.618 53.429 53.050 -0.398 0.000 0.945 87 N CB 1.310 39.221 38.487 -0.959 0.000 1.247 87 N HN 0.394 nan 8.380 nan 0.000 0.510 88 G N 0.913 109.695 108.800 -0.030 0.000 2.143 88 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.175 88 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.175 88 G C 0.396 175.335 174.900 0.064 0.000 1.004 88 G CA -0.446 44.661 45.100 0.012 0.000 0.671 88 G HN 0.398 nan 8.290 nan 0.000 0.512 89 E N -0.535 119.742 120.200 0.127 0.000 2.437 89 E HA 0.368 4.718 4.350 -0.000 0.000 0.189 89 E C 1.449 178.222 176.600 0.287 0.000 1.054 89 E CA -0.022 56.508 56.400 0.217 0.000 0.874 89 E CB 0.207 30.030 29.700 0.206 0.000 1.011 89 E HN 0.522 nan 8.360 nan 0.000 0.474 90 L N 1.043 122.362 121.223 0.161 0.000 3.267 90 L HA 0.201 4.541 4.340 -0.000 0.000 0.289 90 L C -0.162 176.756 176.870 0.080 0.000 1.260 90 L CA -0.032 54.882 54.840 0.122 0.000 1.034 90 L CB 0.600 42.714 42.059 0.091 0.000 1.413 90 L HN -0.033 nan 8.230 nan 0.000 0.594 91 E N 0.442 120.690 120.200 0.080 0.000 2.191 91 E HA 0.343 4.693 4.350 -0.000 0.000 0.274 91 E C -0.047 176.585 176.600 0.053 0.000 0.948 91 E CA -0.404 56.026 56.400 0.051 0.000 0.802 91 E CB 1.569 31.290 29.700 0.035 0.000 1.137 91 E HN 0.104 nan 8.360 nan 0.000 0.397 92 N N -0.350 118.372 118.700 0.036 0.000 1.904 92 N HA -0.228 4.512 4.740 -0.000 0.000 0.217 92 N C 0.874 176.402 175.510 0.031 0.000 1.020 92 N CA 1.910 54.979 53.050 0.032 0.000 3.606 92 N CB -1.691 36.817 38.487 0.036 0.000 0.733 92 N HN 0.705 nan 8.380 nan 0.000 0.351 93 I N 0.235 120.830 120.570 0.040 0.000 2.836 93 I HA 0.195 4.365 4.170 -0.000 0.000 0.285 93 I C 0.299 176.425 176.117 0.016 0.000 1.174 93 I CA 0.443 61.759 61.300 0.028 0.000 1.405 93 I CB 0.489 38.506 38.000 0.028 0.000 1.385 93 I HN -0.040 nan 8.210 nan 0.000 0.594 94 K N 4.543 124.946 120.400 0.005 0.000 3.146 94 K HA 0.397 4.717 4.320 -0.000 0.000 0.168 94 K C -2.600 173.995 176.600 -0.008 0.000 1.075 94 K CA -1.332 54.955 56.287 -0.000 0.000 0.843 94 K CB 0.647 33.146 32.500 -0.001 0.000 1.002 94 K HN 0.504 nan 8.250 nan 0.000 0.597 95 P HA 0.059 nan 4.420 nan 0.000 0.267 95 P C 0.396 177.685 177.300 -0.018 0.000 1.200 95 P CA 0.010 63.099 63.100 -0.018 0.000 0.772 95 P CB 1.201 32.881 31.700 -0.032 0.000 0.855 96 K N 0.454 120.844 120.400 -0.017 0.000 2.137 96 K HA 0.115 4.435 4.320 -0.000 0.000 0.202 96 K C 0.401 176.985 176.600 -0.027 0.000 1.052 96 K CA 0.780 57.055 56.287 -0.020 0.000 0.961 96 K CB 0.230 32.720 32.500 -0.017 0.000 0.741 96 K HN 0.247 nan 8.250 nan 0.000 0.452 97 V N 1.696 121.590 119.914 -0.033 0.000 2.789 97 V HA 0.378 4.498 4.120 -0.000 0.000 0.311 97 V C -0.781 175.260 176.094 -0.088 0.000 1.073 97 V CA -0.826 61.439 62.300 -0.058 0.000 0.921 97 V CB 2.284 34.069 31.823 -0.062 0.000 1.009 97 V HN 0.064 nan 8.190 nan 0.000 0.426 98 I N 3.695 124.201 120.570 -0.107 0.000 2.465 98 I HA 0.481 4.651 4.170 -0.000 0.000 0.291 98 I C -0.852 175.148 176.117 -0.196 0.000 1.014 98 I CA -0.863 60.358 61.300 -0.132 0.000 1.093 98 I CB 2.213 40.175 38.000 -0.065 0.000 1.267 98 I HN 0.247 nan 8.210 nan 0.000 0.431 99 V N 7.312 127.027 119.914 -0.331 0.000 2.370 99 V HA 0.346 4.466 4.120 -0.000 0.000 0.283 99 V C -0.058 175.947 176.094 -0.148 0.000 1.023 99 V CA -0.501 61.567 62.300 -0.387 0.000 0.857 99 V CB 2.105 33.350 31.823 -0.963 0.000 0.985 99 V HN 0.389 nan 8.190 nan 0.000 0.443 100 V N 5.242 125.137 119.914 -0.032 0.000 2.435 100 V HA 0.506 4.626 4.120 -0.000 0.000 0.290 100 V C -0.918 175.318 176.094 0.237 0.000 1.030 100 V CA -0.547 61.816 62.300 0.106 0.000 0.881 100 V CB 1.903 33.781 31.823 0.091 0.000 0.983 100 V HN 0.895 nan 8.190 nan 0.000 0.445 101 W N 5.975 127.322 121.300 0.079 0.000 2.534 101 W HA 0.720 5.380 4.660 -0.000 0.000 0.292 101 W C -1.508 175.078 176.519 0.112 0.000 1.027 101 W CA -0.915 56.490 57.345 0.099 0.000 1.304 101 W CB 1.388 30.931 29.460 0.137 0.000 1.187 101 W HN 0.370 nan 8.180 nan 0.000 0.356 102 V N 3.055 123.137 119.914 0.280 0.000 3.049 102 V HA 0.944 5.064 4.120 -0.000 0.000 0.309 102 V C 0.309 176.459 176.094 0.093 0.000 1.148 102 V CA -0.293 62.079 62.300 0.120 0.000 0.990 102 V CB 1.384 33.290 31.823 0.139 0.000 1.039 102 V HN 0.613 nan 8.190 nan 0.000 0.430 103 G N 1.157 109.967 108.800 0.017 0.000 3.211 103 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.202 103 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.202 103 G C 0.930 175.788 174.900 -0.070 0.000 1.035 103 G CA 0.602 45.701 45.100 -0.001 0.000 0.846 103 G HN 0.859 nan 8.290 nan 0.000 0.464 104 T N 0.881 115.381 114.554 -0.089 0.000 3.025 104 T HA -0.000 4.350 4.350 -0.000 0.000 0.270 104 T C 1.774 176.327 174.700 -0.245 0.000 1.126 104 T CA 1.701 63.725 62.100 -0.127 0.000 1.105 104 T CB -0.371 68.425 68.868 -0.119 0.000 0.884 104 T HN 0.274 nan 8.240 nan 0.000 0.522 105 N N 1.470 120.021 118.700 -0.249 0.000 2.336 105 N HA 0.115 4.855 4.740 -0.000 0.000 0.189 105 N C 0.375 175.561 175.510 -0.539 0.000 1.113 105 N CA 0.108 52.941 53.050 -0.361 0.000 0.858 105 N CB 0.011 38.445 38.487 -0.089 0.000 0.970 105 N HN 0.481 nan 8.380 nan 0.000 0.471 106 N N 1.407 119.877 118.700 -0.383 0.000 3.091 106 N HA 0.000 4.740 4.740 -0.000 0.000 0.301 106 N C -0.586 174.790 175.510 -0.224 0.000 1.325 106 N CA -0.020 52.890 53.050 -0.233 0.000 1.143 106 N CB -0.016 38.404 38.487 -0.112 0.000 1.450 106 N HN 0.369 nan 8.380 nan 0.000 0.542 107 H N 0.501 119.567 119.070 -0.007 0.000 2.929 107 H HA -0.027 4.529 4.556 -0.000 0.000 0.358 107 H C 0.871 176.188 175.328 -0.018 0.000 1.111 107 H CA 0.239 56.279 56.048 -0.012 0.000 1.409 107 H CB 0.612 30.367 29.762 -0.012 0.000 1.373 107 H HN 0.304 nan 8.280 nan 0.000 0.610 108 E N -0.974 119.281 120.200 0.092 0.000 4.223 108 E HA -0.215 4.135 4.350 -0.000 0.000 0.379 108 E C -0.790 175.811 176.600 0.000 0.000 0.610 108 E CA 0.472 56.891 56.400 0.031 0.000 1.397 108 E CB -0.506 29.205 29.700 0.018 0.000 1.803 108 E HN 0.725 nan 8.360 nan 0.000 0.385 109 N N 0.769 119.467 118.700 -0.003 0.000 2.238 109 N HA 0.211 4.951 4.740 -0.000 0.000 0.302 109 N C -0.406 175.101 175.510 -0.005 0.000 1.072 109 N CA 0.166 53.208 53.050 -0.013 0.000 0.792 109 N CB 1.726 40.197 38.487 -0.026 0.000 1.425 109 N HN 0.138 nan 8.380 nan 0.000 0.478 110 T N -1.928 112.624 114.554 -0.003 0.000 2.900 110 T HA 0.276 4.626 4.350 -0.000 0.000 0.307 110 T C 1.513 176.214 174.700 0.002 0.000 1.065 110 T CA -0.202 61.898 62.100 0.001 0.000 1.105 110 T CB 0.820 69.688 68.868 0.001 0.000 0.979 110 T HN 0.513 nan 8.240 nan 0.000 0.544 111 A N 1.698 124.522 122.820 0.006 0.000 1.927 111 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 111 A C 2.255 179.845 177.584 0.009 0.000 1.185 111 A CA 2.204 54.246 52.037 0.009 0.000 0.639 111 A CB -1.219 17.788 19.000 0.013 0.000 0.820 111 A HN 0.976 nan 8.150 nan 0.000 0.451 112 E N -0.202 120.003 120.200 0.008 0.000 2.033 112 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 112 E C 1.999 178.603 176.600 0.007 0.000 1.011 112 E CA 1.844 58.248 56.400 0.008 0.000 0.815 112 E CB -0.276 29.427 29.700 0.006 0.000 0.755 112 E HN 0.764 nan 8.360 nan 0.000 0.451 113 E N -0.279 119.922 120.200 0.002 0.000 2.070 113 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 113 E C 2.169 178.770 176.600 0.002 0.000 1.004 113 E CA 1.280 57.680 56.400 -0.001 0.000 0.805 113 E CB -0.199 29.496 29.700 -0.008 0.000 0.744 113 E HN 0.057 nan 8.360 nan 0.000 0.451 114 V N 0.976 120.891 119.914 0.001 0.000 2.332 114 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 114 V C 2.225 178.331 176.094 0.019 0.000 1.055 114 V CA 2.019 64.322 62.300 0.005 0.000 1.038 114 V CB -0.560 31.263 31.823 0.000 0.000 0.651 114 V HN 0.394 nan 8.190 nan 0.000 0.450 115 A N -0.155 122.677 122.820 0.021 0.000 1.908 115 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 115 A C 2.402 180.001 177.584 0.025 0.000 1.181 115 A CA 2.034 54.087 52.037 0.026 0.000 0.627 115 A CB -1.354 17.660 19.000 0.023 0.000 0.818 115 A HN 0.587 nan 8.150 nan 0.000 0.445 116 G N -0.532 108.279 108.800 0.019 0.000 2.476 116 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.218 116 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.218 116 G C 1.572 176.486 174.900 0.024 0.000 1.164 116 G CA 1.440 46.551 45.100 0.018 0.000 0.768 116 G HN 0.757 nan 8.290 nan 0.000 0.560 117 G N 1.094 109.908 108.800 0.023 0.000 2.514 117 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 117 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 117 G C 1.791 176.719 174.900 0.046 0.000 1.198 117 G CA 0.966 46.085 45.100 0.031 0.000 0.780 117 G HN 0.429 nan 8.290 nan 0.000 0.565 118 I N 0.696 121.297 120.570 0.051 0.000 2.118 118 I HA -0.239 3.931 4.170 -0.000 0.000 0.241 118 I C 2.848 178.996 176.117 0.052 0.000 1.070 118 I CA 1.753 63.091 61.300 0.063 0.000 1.327 118 I CB -0.365 37.676 38.000 0.069 0.000 1.034 118 I HN 0.296 nan 8.210 nan 0.000 0.405 119 E N 0.670 120.894 120.200 0.040 0.000 2.086 119 E HA -0.320 4.030 4.350 -0.000 0.000 0.205 119 E C 2.267 178.887 176.600 0.034 0.000 1.027 119 E CA 1.784 58.204 56.400 0.033 0.000 0.830 119 E CB -0.329 29.386 29.700 0.025 0.000 0.751 119 E HN 0.581 nan 8.360 nan 0.000 0.456 120 A N 0.718 123.560 122.820 0.037 0.000 1.908 120 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 120 A C 2.211 179.824 177.584 0.048 0.000 1.181 120 A CA 1.479 53.540 52.037 0.039 0.000 0.627 120 A CB -0.690 18.334 19.000 0.039 0.000 0.818 120 A HN 0.179 nan 8.150 nan 0.000 0.445 121 I N -0.557 120.048 120.570 0.060 0.000 2.163 121 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 121 I C 2.386 178.538 176.117 0.058 0.000 1.085 121 I CA 1.335 62.678 61.300 0.072 0.000 1.347 121 I CB -0.486 37.568 38.000 0.091 0.000 1.044 121 I HN 0.159 nan 8.210 nan 0.000 0.408 122 V N 0.138 120.082 119.914 0.049 0.000 2.252 122 V HA -0.383 3.737 4.120 -0.000 0.000 0.249 122 V C 2.520 178.632 176.094 0.030 0.000 1.056 122 V CA 2.157 64.478 62.300 0.035 0.000 1.022 122 V CB -0.715 31.125 31.823 0.028 0.000 0.641 122 V HN 0.450 nan 8.190 nan 0.000 0.445 123 Q N -1.065 118.752 119.800 0.029 0.000 2.045 123 Q HA -0.277 4.063 4.340 -0.000 0.000 0.206 123 Q C 2.183 178.199 176.000 0.026 0.000 0.991 123 Q CA 2.318 58.136 55.803 0.024 0.000 0.851 123 Q CB -0.393 28.360 28.738 0.024 0.000 0.911 123 Q HN 0.515 nan 8.270 nan 0.000 0.418 124 L N 0.178 121.420 121.223 0.033 0.000 2.012 124 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 124 L C 1.903 178.793 176.870 0.033 0.000 1.073 124 L CA 1.657 56.518 54.840 0.034 0.000 0.748 124 L CB -0.503 41.583 42.059 0.044 0.000 0.891 124 L HN 0.309 nan 8.230 nan 0.000 0.431 125 I N 0.417 121.010 120.570 0.038 0.000 2.127 125 I HA -0.365 3.805 4.170 -0.000 0.000 0.241 125 I C 1.965 178.095 176.117 0.022 0.000 1.075 125 I CA 2.032 63.352 61.300 0.035 0.000 1.334 125 I CB -0.660 37.361 38.000 0.035 0.000 1.040 125 I HN 0.532 nan 8.210 nan 0.000 0.405 126 N N -0.553 118.157 118.700 0.017 0.000 2.515 126 N HA -0.077 4.663 4.740 -0.000 0.000 0.191 126 N C 1.252 176.768 175.510 0.011 0.000 1.182 126 N CA 0.762 53.818 53.050 0.010 0.000 0.879 126 N CB -0.034 38.456 38.487 0.006 0.000 0.984 126 N HN 0.306 nan 8.380 nan 0.000 0.453 127 T N 0.957 115.520 114.554 0.014 0.000 2.837 127 T HA 0.045 4.395 4.350 -0.000 0.000 0.248 127 T C 1.786 176.494 174.700 0.012 0.000 1.033 127 T CA 0.558 62.665 62.100 0.013 0.000 1.150 127 T CB 0.004 68.880 68.868 0.014 0.000 0.865 127 T HN 0.111 nan 8.240 nan 0.000 0.425 128 R N 0.949 121.459 120.500 0.017 0.000 2.189 128 R HA 0.148 4.488 4.340 -0.000 0.000 0.218 128 R C 0.607 176.916 176.300 0.016 0.000 1.074 128 R CA 0.888 56.998 56.100 0.017 0.000 0.991 128 R CB 0.257 30.571 30.300 0.023 0.000 0.883 128 R HN 0.175 nan 8.270 nan 0.000 0.457 129 Q N -0.654 119.155 119.800 0.015 0.000 2.719 129 Q HA 0.199 4.539 4.340 -0.000 0.000 0.376 129 Q C -2.155 173.847 176.000 0.004 0.000 0.856 129 Q CA -1.508 54.301 55.803 0.010 0.000 1.038 129 Q CB 1.655 30.400 28.738 0.012 0.000 1.418 129 Q HN 0.184 nan 8.270 nan 0.000 0.395 130 P HA -0.194 nan 4.420 nan 0.000 0.221 130 P C 1.131 178.429 177.300 -0.003 0.000 1.145 130 P CA 1.274 64.375 63.100 0.001 0.000 0.795 130 P CB 0.399 32.100 31.700 0.001 0.000 0.775 131 Q N 0.338 120.135 119.800 -0.004 0.000 2.389 131 Q HA 0.104 4.444 4.340 -0.000 0.000 0.204 131 Q C 0.733 176.727 176.000 -0.011 0.000 0.944 131 Q CA 0.404 56.202 55.803 -0.008 0.000 0.908 131 Q CB -1.043 27.690 28.738 -0.007 0.000 1.002 131 Q HN 0.091 nan 8.270 nan 0.000 0.493 132 A N 1.673 124.486 122.820 -0.011 0.000 2.363 132 A HA 0.413 4.733 4.320 -0.000 0.000 0.270 132 A C -0.443 177.129 177.584 -0.021 0.000 1.121 132 A CA -0.500 51.526 52.037 -0.018 0.000 0.800 132 A CB 0.390 19.380 19.000 -0.017 0.000 1.052 132 A HN 0.208 nan 8.150 nan 0.000 0.493 133 K N 2.171 122.553 120.400 -0.028 0.000 2.201 133 K HA 0.514 4.834 4.320 -0.000 0.000 0.278 133 K C -1.070 175.503 176.600 -0.044 0.000 1.027 133 K CA 0.057 56.325 56.287 -0.032 0.000 0.909 133 K CB 1.328 33.809 32.500 -0.033 0.000 1.062 133 K HN 0.622 nan 8.250 nan 0.000 0.465 134 I N 4.170 124.715 120.570 -0.041 0.000 2.377 134 I HA 0.357 4.527 4.170 -0.000 0.000 0.293 134 I C -0.108 175.973 176.117 -0.061 0.000 0.987 134 I CA -0.793 60.476 61.300 -0.051 0.000 1.185 134 I CB 1.323 39.305 38.000 -0.030 0.000 1.341 134 I HN 0.370 nan 8.210 nan 0.000 0.455 135 I N 6.313 126.828 120.570 -0.091 0.000 2.354 135 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 135 I C -0.612 175.449 176.117 -0.094 0.000 0.989 135 I CA -0.844 60.396 61.300 -0.101 0.000 1.188 135 I CB 1.828 39.741 38.000 -0.144 0.000 1.342 135 I HN 0.186 nan 8.210 nan 0.000 0.457 136 V N 7.489 127.362 119.914 -0.067 0.000 2.347 136 V HA 0.340 4.460 4.120 -0.000 0.000 0.280 136 V C 0.183 176.218 176.094 -0.097 0.000 1.021 136 V CA -0.562 61.713 62.300 -0.043 0.000 0.847 136 V CB 1.526 33.352 31.823 0.004 0.000 0.990 136 V HN 0.497 nan 8.190 nan 0.000 0.444 137 L N 4.366 125.474 121.223 -0.193 0.000 2.331 137 L HA 0.492 4.832 4.340 -0.000 0.000 0.278 137 L C 1.261 178.005 176.870 -0.211 0.000 1.106 137 L CA 0.177 54.761 54.840 -0.426 0.000 0.824 137 L CB 0.767 42.155 42.059 -1.119 0.000 1.142 137 L HN 0.775 nan 8.230 nan 0.000 0.443 138 G N 3.586 112.322 108.800 -0.106 0.000 2.594 138 G HA2 0.314 4.274 3.960 -0.000 0.000 0.243 138 G HA3 0.314 4.274 3.960 -0.000 0.000 0.243 138 G C -0.089 174.971 174.900 0.266 0.000 1.229 138 G CA -0.757 44.387 45.100 0.072 0.000 0.843 138 G HN 0.449 nan 8.290 nan 0.000 0.578 139 L N 0.582 121.966 121.223 0.269 0.000 2.416 139 L HA 0.194 4.534 4.340 -0.000 0.000 0.272 139 L C 0.488 177.506 176.870 0.246 0.000 1.161 139 L CA -0.190 54.828 54.840 0.297 0.000 0.845 139 L CB 0.395 42.548 42.059 0.158 0.000 1.119 139 L HN 0.243 nan 8.230 nan 0.000 0.464 140 L N 4.059 125.440 121.223 0.263 0.000 2.399 140 L HA 0.399 4.739 4.340 -0.000 0.000 0.266 140 L C -1.933 174.993 176.870 0.093 0.000 1.114 140 L CA -1.845 53.113 54.840 0.197 0.000 0.804 140 L CB 0.942 43.105 42.059 0.173 0.000 1.146 140 L HN 0.368 nan 8.230 nan 0.000 0.451 141 P HA 0.155 nan 4.420 nan 0.000 0.270 141 P C -1.340 175.958 177.300 -0.003 0.000 1.227 141 P CA -0.186 62.949 63.100 0.058 0.000 0.788 141 P CB 0.490 32.251 31.700 0.101 0.000 0.926 142 R N -0.458 120.042 120.500 -0.000 0.000 2.734 142 R HA 0.761 5.101 4.340 -0.000 0.000 0.271 142 R C -0.800 175.502 176.300 0.002 0.000 1.021 142 R CA -0.964 55.125 56.100 -0.018 0.000 0.893 142 R CB 0.900 31.175 30.300 -0.042 0.000 1.244 142 R HN 0.719 nan 8.270 nan 0.000 0.464 143 G N 0.728 109.542 108.800 0.023 0.000 2.721 143 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.686 143 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.686 143 G C 0.136 174.938 174.900 -0.165 0.000 1.236 143 G CA 0.148 45.212 45.100 -0.060 0.000 0.786 143 G HN 0.930 nan 8.290 nan 0.000 0.616 144 E N 0.282 120.164 120.200 -0.530 0.000 2.047 144 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 144 E C 1.077 177.524 176.600 -0.254 0.000 0.987 144 E CA 1.332 57.328 56.400 -0.673 0.000 0.799 144 E CB 0.007 29.046 29.700 -1.102 0.000 0.752 144 E HN 0.569 nan 8.360 nan 0.000 0.449 145 K N 0.580 120.857 120.400 -0.206 0.000 2.267 145 K HA 0.378 4.698 4.320 -0.000 0.000 0.246 145 K C -2.619 173.939 176.600 -0.069 0.000 0.954 145 K CA -2.426 53.797 56.287 -0.107 0.000 0.824 145 K CB 1.749 34.187 32.500 -0.104 0.000 1.167 145 K HN -0.115 nan 8.250 nan 0.000 0.431 146 P HA -0.113 nan 4.420 nan 0.000 0.266 146 P C -1.138 176.148 177.300 -0.024 0.000 1.180 146 P CA 0.382 63.472 63.100 -0.017 0.000 0.765 146 P CB 0.350 32.046 31.700 -0.006 0.000 0.806 147 N N 1.022 119.714 118.700 -0.014 0.000 3.185 147 N HA 0.143 4.883 4.740 -0.000 0.000 0.238 147 N C -2.886 172.622 175.510 -0.002 0.000 1.451 147 N CA -1.620 51.422 53.050 -0.014 0.000 0.888 147 N CB 0.391 38.863 38.487 -0.025 0.000 1.413 147 N HN -0.045 nan 8.380 nan 0.000 0.511 148 P HA -0.125 nan 4.420 nan 0.000 0.219 148 P C 1.441 178.750 177.300 0.016 0.000 1.153 148 P CA 1.350 64.454 63.100 0.007 0.000 0.865 148 P CB 0.276 31.980 31.700 0.006 0.000 0.788 149 L N -1.792 119.442 121.223 0.019 0.000 2.131 149 L HA -0.030 4.310 4.340 -0.000 0.000 0.206 149 L C 2.608 179.493 176.870 0.024 0.000 1.087 149 L CA 1.077 55.935 54.840 0.030 0.000 0.767 149 L CB -0.705 41.380 42.059 0.044 0.000 0.917 149 L HN -0.069 nan 8.230 nan 0.000 0.441 150 R N 0.254 120.766 120.500 0.020 0.000 2.117 150 R HA -0.232 4.108 4.340 -0.000 0.000 0.243 150 R C 2.278 178.595 176.300 0.029 0.000 1.143 150 R CA 1.637 57.752 56.100 0.026 0.000 0.968 150 R CB -0.201 30.113 30.300 0.023 0.000 0.863 150 R HN 0.437 nan 8.270 nan 0.000 0.444 151 Q N 0.114 119.927 119.800 0.022 0.000 2.046 151 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 151 Q C 2.032 178.046 176.000 0.023 0.000 0.975 151 Q CA 1.540 57.355 55.803 0.021 0.000 0.836 151 Q CB 0.033 28.781 28.738 0.016 0.000 0.896 151 Q HN 0.162 nan 8.270 nan 0.000 0.428 152 K N 0.256 120.670 120.400 0.023 0.000 1.985 152 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 152 K C 1.666 178.282 176.600 0.026 0.000 1.047 152 K CA 1.642 57.942 56.287 0.022 0.000 0.932 152 K CB 0.009 32.522 32.500 0.021 0.000 0.716 152 K HN 0.117 nan 8.250 nan 0.000 0.439 153 N N 0.797 119.515 118.700 0.030 0.000 2.094 153 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 153 N C 1.620 177.159 175.510 0.049 0.000 1.023 153 N CA 1.492 54.567 53.050 0.042 0.000 0.857 153 N CB -0.630 37.886 38.487 0.049 0.000 1.013 153 N HN 0.361 nan 8.380 nan 0.000 0.426 154 A N 1.126 123.972 122.820 0.044 0.000 1.873 154 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 154 A C 2.195 179.799 177.584 0.035 0.000 1.193 154 A CA 1.859 53.920 52.037 0.041 0.000 0.629 154 A CB -0.662 18.359 19.000 0.035 0.000 0.826 154 A HN 0.286 nan 8.150 nan 0.000 0.447 155 K N -0.652 119.765 120.400 0.028 0.000 2.032 155 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 155 K C 1.912 178.528 176.600 0.026 0.000 1.048 155 K CA 1.582 57.883 56.287 0.024 0.000 0.927 155 K CB -0.399 32.112 32.500 0.019 0.000 0.712 155 K HN 0.286 nan 8.250 nan 0.000 0.441 156 V N 2.311 122.243 119.914 0.031 0.000 2.250 156 V HA -0.373 3.747 4.120 -0.000 0.000 0.250 156 V C 1.945 178.062 176.094 0.039 0.000 1.060 156 V CA 2.137 64.458 62.300 0.036 0.000 1.030 156 V CB -0.688 31.162 31.823 0.044 0.000 0.643 156 V HN 0.425 nan 8.190 nan 0.000 0.445 157 N N -0.219 118.509 118.700 0.046 0.000 2.094 157 N HA -0.253 4.487 4.740 -0.000 0.000 0.191 157 N C 1.914 177.442 175.510 0.029 0.000 1.023 157 N CA 1.883 54.959 53.050 0.043 0.000 0.857 157 N CB -0.396 38.121 38.487 0.049 0.000 1.013 157 N HN 0.591 nan 8.380 nan 0.000 0.426 158 Q N 0.859 120.674 119.800 0.026 0.000 1.998 158 Q HA -0.060 4.280 4.340 -0.000 0.000 0.209 158 Q C 2.222 178.232 176.000 0.017 0.000 1.002 158 Q CA 1.390 57.204 55.803 0.019 0.000 0.858 158 Q CB -0.265 28.483 28.738 0.017 0.000 0.932 158 Q HN 0.321 nan 8.270 nan 0.000 0.416 159 L N -0.086 121.148 121.223 0.019 0.000 2.079 159 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 159 L C 2.338 179.219 176.870 0.017 0.000 1.081 159 L CA 1.075 55.925 54.840 0.017 0.000 0.752 159 L CB -0.616 41.453 42.059 0.018 0.000 0.896 159 L HN 0.394 nan 8.230 nan 0.000 0.433 160 L N -0.314 120.921 121.223 0.021 0.000 2.056 160 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 160 L C 2.618 179.496 176.870 0.013 0.000 1.078 160 L CA 1.207 56.059 54.840 0.020 0.000 0.749 160 L CB -0.478 41.598 42.059 0.028 0.000 0.901 160 L HN 0.258 nan 8.230 nan 0.000 0.433 161 K N -0.133 120.274 120.400 0.012 0.000 2.152 161 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 161 K C 1.907 178.510 176.600 0.005 0.000 1.048 161 K CA 1.174 57.465 56.287 0.006 0.000 0.933 161 K CB 0.118 32.622 32.500 0.006 0.000 0.721 161 K HN 0.107 nan 8.250 nan 0.000 0.447 162 V N 0.081 119.999 119.914 0.007 0.000 2.379 162 V HA -0.156 3.964 4.120 -0.000 0.000 0.243 162 V C 2.165 178.263 176.094 0.006 0.000 1.035 162 V CA 1.947 64.251 62.300 0.006 0.000 1.035 162 V CB 0.081 31.908 31.823 0.007 0.000 0.673 162 V HN 0.469 nan 8.190 nan 0.000 0.457 163 S N -0.758 114.947 115.700 0.008 0.000 2.501 163 S HA 0.098 4.568 4.470 -0.000 0.000 0.220 163 S C 1.826 176.431 174.600 0.008 0.000 0.997 163 S CA 0.584 58.789 58.200 0.009 0.000 0.919 163 S CB -0.219 62.988 63.200 0.011 0.000 0.778 163 S HN 0.479 nan 8.310 nan 0.000 0.523 164 L N 1.425 122.652 121.223 0.007 0.000 2.209 164 L HA 0.147 4.487 4.340 -0.000 0.000 0.207 164 L C -0.711 176.159 176.870 0.001 0.000 1.094 164 L CA 0.468 55.311 54.840 0.005 0.000 0.790 164 L CB -1.225 40.837 42.059 0.005 0.000 0.932 164 L HN 0.284 nan 8.230 nan 0.000 0.447 165 P HA -0.088 nan 4.420 nan 0.000 0.234 165 P C 0.430 177.730 177.300 -0.001 0.000 1.167 165 P CA 0.898 63.996 63.100 -0.003 0.000 0.763 165 P CB 0.112 31.810 31.700 -0.003 0.000 0.835 166 K N -0.313 120.088 120.400 0.001 0.000 2.440 166 K HA 0.389 4.709 4.320 -0.000 0.000 0.252 166 K C -0.049 176.552 176.600 0.002 0.000 1.044 166 K CA -0.668 55.620 56.287 0.002 0.000 0.962 166 K CB -0.277 32.225 32.500 0.003 0.000 1.269 166 K HN -0.264 nan 8.250 nan 0.000 0.505 167 L N -0.620 120.605 121.223 0.003 0.000 0.651 167 L HA -0.209 4.131 4.340 -0.000 0.000 0.358 167 L C -0.602 176.268 176.870 0.001 0.000 1.004 167 L CA 0.708 55.550 54.840 0.003 0.000 1.222 167 L CB -1.214 40.848 42.059 0.006 0.000 0.111 167 L HN 0.783 nan 8.230 nan 0.000 0.117 168 A N 3.516 126.336 122.820 0.001 0.000 2.363 168 A HA 0.643 4.963 4.320 -0.000 0.000 0.270 168 A C 0.736 178.317 177.584 -0.005 0.000 1.121 168 A CA 0.214 52.249 52.037 -0.002 0.000 0.800 168 A CB 0.077 19.076 19.000 -0.001 0.000 1.052 168 A HN 1.148 nan 8.150 nan 0.000 0.493 169 N N -0.572 118.123 118.700 -0.008 0.000 2.667 169 N HA -0.135 4.605 4.740 -0.000 0.000 0.263 169 N C -0.694 174.807 175.510 -0.015 0.000 1.038 169 N CA 1.351 54.394 53.050 -0.013 0.000 0.749 169 N CB -1.809 36.670 38.487 -0.014 0.000 0.892 169 N HN 0.812 nan 8.380 nan 0.000 0.546 170 V N -1.301 118.605 119.914 -0.014 0.000 2.888 170 V HA 0.693 4.813 4.120 -0.000 0.000 0.309 170 V C -0.061 176.022 176.094 -0.018 0.000 1.114 170 V CA -1.126 61.165 62.300 -0.016 0.000 0.940 170 V CB 2.470 34.288 31.823 -0.008 0.000 1.021 170 V HN 0.365 nan 8.190 nan 0.000 0.426 171 Q N 2.826 122.610 119.800 -0.026 0.000 2.379 171 Q HA 0.819 5.159 4.340 -0.000 0.000 0.278 171 Q C -1.397 174.584 176.000 -0.032 0.000 1.068 171 Q CA -0.978 54.809 55.803 -0.026 0.000 0.816 171 Q CB 2.885 31.606 28.738 -0.029 0.000 1.387 171 Q HN 0.701 nan 8.270 nan 0.000 0.413 172 L N 2.172 123.379 121.223 -0.026 0.000 2.292 172 L HA 0.493 4.833 4.340 -0.000 0.000 0.284 172 L C -1.462 175.383 176.870 -0.043 0.000 1.065 172 L CA -0.641 54.181 54.840 -0.029 0.000 0.806 172 L CB 1.258 43.309 42.059 -0.012 0.000 1.175 172 L HN 0.726 nan 8.230 nan 0.000 0.431 173 L N 5.234 126.416 121.223 -0.067 0.000 2.301 173 L HA 0.427 4.767 4.340 -0.000 0.000 0.278 173 L C -0.944 175.878 176.870 -0.082 0.000 1.022 173 L CA -0.227 54.568 54.840 -0.075 0.000 0.854 173 L CB 0.605 42.606 42.059 -0.096 0.000 1.226 173 L HN 0.787 nan 8.230 nan 0.000 0.429 174 D N 3.179 123.553 120.400 -0.045 0.000 2.468 174 D HA 0.157 4.797 4.640 -0.000 0.000 0.218 174 D C -0.456 175.830 176.300 -0.023 0.000 1.155 174 D CA -0.081 53.906 54.000 -0.023 0.000 0.924 174 D CB 0.436 41.237 40.800 0.001 0.000 1.029 174 D HN 0.526 nan 8.370 nan 0.000 0.515 175 T N 3.058 117.593 114.554 -0.032 0.000 2.916 175 T HA 0.151 4.501 4.350 -0.000 0.000 0.303 175 T C -0.162 174.536 174.700 -0.004 0.000 1.025 175 T CA -0.132 61.954 62.100 -0.024 0.000 1.142 175 T CB 0.701 69.562 68.868 -0.011 0.000 0.947 175 T HN 0.296 nan 8.240 nan 0.000 0.544 176 D N 1.682 122.050 120.400 -0.053 0.000 2.389 176 D HA 0.414 5.054 4.640 -0.000 0.000 0.256 176 D C 0.493 176.650 176.300 -0.237 0.000 1.239 176 D CA -0.208 53.730 54.000 -0.102 0.000 0.925 176 D CB 0.494 41.269 40.800 -0.043 0.000 1.145 176 D HN 0.631 nan 8.370 nan 0.000 0.542 177 G N 0.861 109.371 108.800 -0.484 0.000 2.667 177 G HA2 0.383 4.343 3.960 -0.000 0.000 0.250 177 G HA3 0.383 4.343 3.960 -0.000 0.000 0.250 177 G C 0.945 175.428 174.900 -0.695 0.000 1.212 177 G CA -0.413 44.279 45.100 -0.679 0.000 0.874 177 G HN 0.424 nan 8.290 nan 0.000 0.561 178 G N -0.524 107.995 108.800 -0.468 0.000 3.263 178 G HA2 0.199 4.159 3.960 -0.000 0.000 0.246 178 G HA3 0.199 4.159 3.960 -0.000 0.000 0.246 178 G C 0.811 175.615 174.900 -0.160 0.000 0.982 178 G CA -0.377 44.538 45.100 -0.308 0.000 1.897 178 G HN 0.527 nan 8.290 nan 0.000 0.624 179 F N -0.056 119.889 119.950 -0.007 0.000 2.171 179 F HA -0.037 4.490 4.527 -0.000 0.000 0.300 179 F C 1.146 177.005 175.800 0.097 0.000 1.090 179 F CA 0.169 58.203 58.000 0.056 0.000 1.293 179 F CB 0.267 39.299 39.000 0.053 0.000 1.013 179 F HN 0.009 nan 8.300 nan 0.000 0.486 180 V N -0.148 119.902 119.914 0.227 0.000 2.398 180 V HA 0.230 4.350 4.120 -0.000 0.000 0.286 180 V C -0.402 175.747 176.094 0.091 0.000 1.026 180 V CA -0.976 61.432 62.300 0.181 0.000 0.868 180 V CB 1.030 32.928 31.823 0.126 0.000 0.982 180 V HN 0.001 nan 8.190 nan 0.000 0.443 181 H N 1.628 120.741 119.070 0.071 0.000 2.417 181 H HA 0.329 4.885 4.556 -0.000 0.000 0.325 181 H C 1.565 176.915 175.328 0.035 0.000 1.549 181 H CA 0.327 56.404 56.048 0.049 0.000 1.476 181 H CB 0.560 30.352 29.762 0.050 0.000 1.732 181 H HN 0.604 nan 8.280 nan 0.000 0.695 182 S N 0.145 115.943 115.700 0.164 0.000 2.359 182 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 182 S C 1.412 176.060 174.600 0.080 0.000 1.035 182 S CA 1.610 59.863 58.200 0.089 0.000 1.018 182 S CB -0.354 62.892 63.200 0.076 0.000 0.876 182 S HN 0.830 nan 8.310 nan 0.000 0.448 183 D N 0.952 121.407 120.400 0.091 0.000 2.392 183 D HA 0.079 4.719 4.640 -0.000 0.000 0.228 183 D C 1.229 177.561 176.300 0.053 0.000 1.003 183 D CA 0.845 54.878 54.000 0.056 0.000 0.917 183 D CB -0.975 39.850 40.800 0.041 0.000 0.890 183 D HN 0.481 nan 8.370 nan 0.000 0.532 184 G N -0.537 108.310 108.800 0.078 0.000 2.147 184 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.244 184 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.244 184 G C 0.324 175.262 174.900 0.064 0.000 1.005 184 G CA 0.235 45.375 45.100 0.066 0.000 0.713 184 G HN 0.872 nan 8.290 nan 0.000 0.515 185 A N -0.283 122.587 122.820 0.084 0.000 2.306 185 A HA 0.813 5.133 4.320 -0.000 0.000 0.314 185 A C 0.275 177.945 177.584 0.143 0.000 1.164 185 A CA -0.598 51.477 52.037 0.063 0.000 0.822 185 A CB 0.815 19.826 19.000 0.019 0.000 1.130 185 A HN 0.658 nan 8.150 nan 0.000 0.496 186 I N 1.907 122.565 120.570 0.147 0.000 2.315 186 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 186 I C 0.742 177.018 176.117 0.265 0.000 1.006 186 I CA -0.122 61.319 61.300 0.235 0.000 1.265 186 I CB 1.629 39.769 38.000 0.234 0.000 1.387 186 I HN 0.616 nan 8.210 nan 0.000 0.475 187 S N 4.845 120.666 115.700 0.201 0.000 2.528 187 S HA 0.038 4.508 4.470 -0.000 0.000 0.277 187 S C 1.256 175.879 174.600 0.037 0.000 1.297 187 S CA -0.920 57.338 58.200 0.097 0.000 1.052 187 S CB 0.539 63.768 63.200 0.047 0.000 0.917 187 S HN 0.861 nan 8.310 nan 0.000 0.492 188 C N 4.886 124.124 119.300 -0.103 0.000 2.485 188 C HA 0.130 4.590 4.460 -0.000 0.000 0.283 188 C C 1.724 176.673 174.990 -0.069 0.000 1.478 188 C CA -0.089 58.761 59.018 -0.280 0.000 1.741 188 C CB -1.913 25.609 27.740 -0.363 0.000 1.675 188 C HN 0.905 nan 8.230 nan 0.000 0.573 189 H N 0.434 119.525 119.070 0.035 0.000 2.551 189 H HA 0.117 4.673 4.556 -0.000 0.000 0.266 189 H C 1.296 176.679 175.328 0.091 0.000 0.977 189 H CA 1.147 57.235 56.048 0.066 0.000 1.163 189 H CB -0.105 29.699 29.762 0.070 0.000 1.381 189 H HN 0.642 nan 8.280 nan 0.000 0.581 190 D N -0.753 119.757 120.400 0.184 0.000 2.482 190 D HA 0.128 4.768 4.640 -0.000 0.000 0.251 190 D C 0.115 176.402 176.300 -0.021 0.000 1.073 190 D CA 0.277 54.376 54.000 0.165 0.000 0.892 190 D CB 1.175 42.152 40.800 0.295 0.000 1.202 190 D HN 0.182 nan 8.370 nan 0.000 0.496 191 M N 1.117 120.650 119.600 -0.112 0.000 2.060 191 M HA 0.160 4.640 4.480 -0.000 0.000 0.275 191 M C -0.180 175.858 176.300 -0.437 0.000 0.919 191 M CA -0.618 54.492 55.300 -0.317 0.000 0.970 191 M CB 1.907 34.305 32.600 -0.337 0.000 1.670 191 M HN -0.166 nan 8.290 nan 0.000 0.440 192 F N 0.244 120.102 119.950 -0.153 0.000 2.604 192 F HA 0.063 4.590 4.527 -0.000 0.000 0.298 192 F C 1.079 176.688 175.800 -0.319 0.000 1.131 192 F CA 0.631 58.517 58.000 -0.190 0.000 1.457 192 F CB -0.337 38.646 39.000 -0.029 0.000 1.095 192 F HN 0.505 nan 8.300 nan 0.000 0.574 193 D N -1.503 118.575 120.400 -0.536 0.000 2.620 193 D HA 0.036 4.676 4.640 -0.000 0.000 0.260 193 D C 0.239 176.376 176.300 -0.271 0.000 1.367 193 D CA -0.904 52.919 54.000 -0.296 0.000 0.805 193 D CB -1.329 39.495 40.800 0.041 0.000 1.096 193 D HN 0.270 nan 8.370 nan 0.000 0.488 194 F N -0.551 119.285 119.950 -0.190 0.000 3.018 194 F HA -0.267 4.260 4.527 -0.000 0.000 0.287 194 F C 0.709 176.364 175.800 -0.243 0.000 0.813 194 F CA 0.730 58.624 58.000 -0.176 0.000 1.209 194 F CB -1.596 37.344 39.000 -0.100 0.000 1.321 194 F HN 0.315 nan 8.300 nan 0.000 0.477 195 L N -1.673 119.372 121.223 -0.297 0.000 1.906 195 L HA 0.391 4.731 4.340 -0.000 0.000 0.169 195 L C 0.509 177.052 176.870 -0.545 0.000 1.261 195 L CA 0.566 55.161 54.840 -0.408 0.000 1.110 195 L CB 0.171 41.932 42.059 -0.497 0.000 2.318 195 L HN 0.068 nan 8.230 nan 0.000 0.489 196 H N 1.211 119.991 119.070 -0.483 0.000 2.525 196 H HA 0.587 5.143 4.556 -0.000 0.000 0.339 196 H C -0.577 174.402 175.328 -0.582 0.000 1.109 196 H CA -0.432 55.327 56.048 -0.481 0.000 1.352 196 H CB 0.838 30.325 29.762 -0.460 0.000 1.461 196 H HN 0.134 nan 8.280 nan 0.000 0.533 197 L N 1.988 123.151 121.223 -0.101 0.000 2.418 197 L HA 0.217 4.557 4.340 -0.000 0.000 0.265 197 L C 1.045 178.127 176.870 0.353 0.000 1.143 197 L CA -0.568 54.212 54.840 -0.099 0.000 0.809 197 L CB 0.803 42.555 42.059 -0.512 0.000 1.124 197 L HN 0.751 nan 8.230 nan 0.000 0.456 198 T N -1.538 113.168 114.554 0.254 0.000 2.849 198 T HA 0.287 4.637 4.350 -0.000 0.000 0.276 198 T C 1.310 175.930 174.700 -0.134 0.000 0.971 198 T CA -0.191 62.049 62.100 0.233 0.000 0.949 198 T CB 1.237 70.234 68.868 0.215 0.000 1.093 198 T HN 0.666 nan 8.240 nan 0.000 0.545 199 G N 0.393 108.903 108.800 -0.485 0.000 2.553 199 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.218 199 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.218 199 G C 1.652 176.507 174.900 -0.075 0.000 1.195 199 G CA 0.974 45.794 45.100 -0.467 0.000 0.779 199 G HN 1.095 nan 8.290 nan 0.000 0.577 200 G N 0.859 109.659 108.800 -0.000 0.000 2.513 200 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.219 200 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.219 200 G C 1.823 176.813 174.900 0.151 0.000 1.160 200 G CA 1.565 46.711 45.100 0.077 0.000 0.767 200 G HN 0.730 nan 8.290 nan 0.000 0.571 201 G N -0.068 108.838 108.800 0.177 0.000 2.514 201 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.217 201 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.217 201 G C 1.639 176.699 174.900 0.267 0.000 1.198 201 G CA 1.066 46.321 45.100 0.259 0.000 0.780 201 G HN 0.466 nan 8.290 nan 0.000 0.565 202 Y N 1.377 121.807 120.300 0.217 0.000 2.256 202 Y HA -0.043 4.507 4.550 -0.000 0.000 0.288 202 Y C 3.172 179.218 175.900 0.244 0.000 1.155 202 Y CA 0.919 59.189 58.100 0.283 0.000 1.203 202 Y CB -0.157 38.484 38.460 0.302 0.000 0.980 202 Y HN 0.283 nan 8.280 nan 0.000 0.530 203 A N 0.088 123.088 122.820 0.301 0.000 1.940 203 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 203 A C 2.129 179.810 177.584 0.162 0.000 1.176 203 A CA 2.007 54.162 52.037 0.197 0.000 0.631 203 A CB -0.526 18.547 19.000 0.122 0.000 0.814 203 A HN 0.412 nan 8.150 nan 0.000 0.446 204 K N -0.882 119.612 120.400 0.156 0.000 2.148 204 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 204 K C 1.682 178.337 176.600 0.091 0.000 1.050 204 K CA 1.063 57.389 56.287 0.066 0.000 0.942 204 K CB -0.105 32.369 32.500 -0.044 0.000 0.724 204 K HN 0.386 nan 8.250 nan 0.000 0.446 205 I N 0.256 120.949 120.570 0.204 0.000 2.400 205 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 205 I C 2.069 178.319 176.117 0.222 0.000 1.109 205 I CA 0.949 62.370 61.300 0.201 0.000 1.425 205 I CB -0.546 37.618 38.000 0.273 0.000 1.094 205 I HN 0.237 nan 8.210 nan 0.000 0.425 206 C N 0.498 119.985 119.300 0.312 0.000 2.476 206 C HA -0.097 4.362 4.460 -0.000 0.000 0.278 206 C C 2.791 177.947 174.990 0.276 0.000 1.274 206 C CA 0.331 59.589 59.018 0.399 0.000 1.713 206 C CB -0.637 27.363 27.740 0.434 0.000 2.039 206 C HN 0.428 nan 8.230 nan 0.000 0.484 207 K N 1.042 121.542 120.400 0.166 0.000 2.015 207 K HA -0.226 4.094 4.320 -0.000 0.000 0.220 207 K C -0.577 176.101 176.600 0.130 0.000 1.055 207 K CA 2.541 58.895 56.287 0.113 0.000 0.951 207 K CB -1.392 31.148 32.500 0.067 0.000 0.725 207 K HN 0.337 nan 8.250 nan 0.000 0.449 208 P HA -0.162 nan 4.420 nan 0.000 0.216 208 P C 1.682 179.034 177.300 0.086 0.000 1.153 208 P CA 1.028 64.166 63.100 0.064 0.000 0.848 208 P CB -0.147 31.570 31.700 0.028 0.000 0.787 209 L N -0.247 121.062 121.223 0.143 0.000 2.017 209 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 209 L C 2.741 179.759 176.870 0.247 0.000 1.073 209 L CA 1.894 56.834 54.840 0.168 0.000 0.745 209 L CB -1.730 40.457 42.059 0.214 0.000 0.894 209 L HN 0.032 nan 8.230 nan 0.000 0.432 210 H N -0.433 118.780 119.070 0.239 0.000 2.293 210 H HA -0.217 4.339 4.556 -0.000 0.000 0.300 210 H C 2.076 177.440 175.328 0.059 0.000 1.082 210 H CA 1.966 58.106 56.048 0.154 0.000 1.308 210 H CB -0.019 29.677 29.762 -0.110 0.000 1.375 210 H HN 0.571 nan 8.280 nan 0.000 0.495 211 E N 0.383 120.543 120.200 -0.066 0.000 2.130 211 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 211 E C 2.412 178.936 176.600 -0.127 0.000 0.998 211 E CA 1.129 57.444 56.400 -0.143 0.000 0.806 211 E CB -0.078 29.612 29.700 -0.017 0.000 0.738 211 E HN 0.411 nan 8.360 nan 0.000 0.459 212 L N 0.891 122.079 121.223 -0.059 0.000 2.023 212 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 212 L C 2.314 179.142 176.870 -0.069 0.000 1.073 212 L CA 1.368 56.176 54.840 -0.053 0.000 0.745 212 L CB -0.488 41.552 42.059 -0.032 0.000 0.900 212 L HN 0.144 nan 8.230 nan 0.000 0.435 213 I N -0.897 119.643 120.570 -0.049 0.000 2.087 213 I HA -0.413 3.757 4.170 -0.000 0.000 0.240 213 I C 2.485 178.552 176.117 -0.083 0.000 1.054 213 I CA 1.721 62.999 61.300 -0.037 0.000 1.311 213 I CB -0.422 37.621 38.000 0.073 0.000 1.024 213 I HN 0.325 nan 8.210 nan 0.000 0.402 214 M N -0.222 119.267 119.600 -0.185 0.000 2.108 214 M HA -0.319 4.161 4.480 -0.000 0.000 0.257 214 M C 2.289 178.524 176.300 -0.108 0.000 1.071 214 M CA 1.863 57.052 55.300 -0.185 0.000 1.093 214 M CB -1.397 31.014 32.600 -0.315 0.000 1.345 214 M HN 0.382 nan 8.290 nan 0.000 0.403 215 Q N 0.156 119.896 119.800 -0.100 0.000 1.975 215 Q HA -0.197 4.143 4.340 -0.000 0.000 0.205 215 Q C 1.993 177.962 176.000 -0.051 0.000 0.990 215 Q CA 1.526 57.290 55.803 -0.066 0.000 0.845 215 Q CB -0.065 28.638 28.738 -0.059 0.000 0.913 215 Q HN 0.281 nan 8.270 nan 0.000 0.420 216 L N 0.621 121.814 121.223 -0.050 0.000 2.051 216 L HA -0.234 4.106 4.340 -0.000 0.000 0.214 216 L C 2.285 179.134 176.870 -0.035 0.000 1.076 216 L CA 1.601 56.416 54.840 -0.041 0.000 0.758 216 L CB -1.300 40.733 42.059 -0.043 0.000 0.890 216 L HN 0.409 nan 8.230 nan 0.000 0.433 217 L N -0.483 120.719 121.223 -0.036 0.000 2.027 217 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 217 L C 2.719 179.572 176.870 -0.027 0.000 1.074 217 L CA 1.708 56.532 54.840 -0.027 0.000 0.745 217 L CB -1.131 40.916 42.059 -0.020 0.000 0.898 217 L HN 0.388 nan 8.230 nan 0.000 0.433 218 E N 0.550 120.731 120.200 -0.033 0.000 2.463 218 E HA -0.162 4.188 4.350 -0.000 0.000 0.201 218 E C 1.953 178.537 176.600 -0.025 0.000 1.045 218 E CA 1.270 57.653 56.400 -0.029 0.000 0.872 218 E CB -0.985 28.695 29.700 -0.033 0.000 0.797 218 E HN 0.693 nan 8.360 nan 0.000 0.538 219 E N 0.195 120.379 120.200 -0.026 0.000 2.046 219 E HA 0.077 4.427 4.350 -0.000 0.000 0.190 219 E C 1.429 178.018 176.600 -0.020 0.000 0.982 219 E CA 1.275 57.661 56.400 -0.023 0.000 0.800 219 E CB -0.189 29.497 29.700 -0.024 0.000 0.756 219 E HN 0.662 nan 8.360 nan 0.000 0.449 220 T N -0.602 113.940 114.554 -0.020 0.000 3.143 220 T HA 0.515 4.865 4.350 -0.000 0.000 0.312 220 T C -2.669 172.019 174.700 -0.019 0.000 0.986 220 T CA -0.683 61.406 62.100 -0.018 0.000 1.024 220 T CB 2.092 70.950 68.868 -0.017 0.000 1.030 220 T HN 0.154 nan 8.240 nan 0.000 0.448 221 P HA 0.339 nan 4.420 nan 0.000 0.291 221 P C -0.141 177.145 177.300 -0.022 0.000 1.388 221 P CA -0.108 62.979 63.100 -0.022 0.000 1.061 221 P CB 0.798 32.484 31.700 -0.022 0.000 1.534 222 E N 1.328 121.516 120.200 -0.019 0.000 2.079 222 E HA 0.391 4.741 4.350 -0.000 0.000 0.252 222 E C -0.127 176.463 176.600 -0.017 0.000 0.992 222 E CA 0.029 56.418 56.400 -0.018 0.000 0.829 222 E CB 0.413 30.104 29.700 -0.015 0.000 1.158 222 E HN 0.287 nan 8.360 nan 0.000 0.435 223 E N 0.000 120.188 120.200 -0.020 0.000 2.725 223 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 223 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 223 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440