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 1qtd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEWA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.827 176.300 -0.789 0.000 1.140 1 M CA 0.000 54.863 55.300 -0.728 0.000 0.988 1 M CB 0.000 31.877 32.600 -1.205 0.000 1.302 2 N N 1.681 120.000 118.700 -0.636 0.000 3.204 2 N HA 0.521 5.263 4.740 0.003 0.000 0.285 2 N C 0.023 175.358 175.510 -0.292 0.000 1.536 2 N CA -0.537 52.294 53.050 -0.364 0.000 0.832 2 N CB 0.316 38.766 38.487 -0.061 0.000 1.645 2 N HN 0.680 nan 8.380 nan 0.000 0.586 3 I N -0.263 120.262 120.570 -0.075 0.000 2.151 3 I HA -0.125 4.046 4.170 0.003 0.000 0.243 3 I C 1.249 177.243 176.117 -0.205 0.000 1.080 3 I CA 1.602 62.823 61.300 -0.132 0.000 1.339 3 I CB -0.536 37.360 38.000 -0.173 0.000 1.039 3 I HN 0.598 nan 8.210 nan 0.000 0.409 4 F N 0.981 120.854 119.950 -0.127 0.000 2.095 4 F HA -0.197 4.331 4.527 0.003 0.000 0.298 4 F C 2.614 178.435 175.800 0.036 0.000 1.104 4 F CA 2.060 60.020 58.000 -0.066 0.000 1.232 4 F CB -0.927 37.988 39.000 -0.142 0.000 0.987 4 F HN 0.137 nan 8.300 nan 0.000 0.475 5 E N -0.026 120.225 120.200 0.084 0.000 2.110 5 E HA -0.267 4.085 4.350 0.003 0.000 0.193 5 E C 2.207 178.744 176.600 -0.104 0.000 0.988 5 E CA 1.340 57.722 56.400 -0.030 0.000 0.804 5 E CB -0.270 29.327 29.700 -0.172 0.000 0.745 5 E HN 0.457 nan 8.360 nan 0.000 0.458 6 M N 0.583 120.040 119.600 -0.237 0.000 2.065 6 M HA -0.226 4.256 4.480 0.003 0.000 0.259 6 M C 2.014 178.247 176.300 -0.112 0.000 1.071 6 M CA 1.713 56.810 55.300 -0.337 0.000 1.109 6 M CB -0.095 32.274 32.600 -0.384 0.000 1.313 6 M HN 0.093 nan 8.290 nan 0.000 0.408 7 L N -0.244 120.938 121.223 -0.068 0.000 2.217 7 L HA -0.107 4.235 4.340 0.003 0.000 0.211 7 L C 2.699 179.534 176.870 -0.058 0.000 1.107 7 L CA 0.976 55.774 54.840 -0.070 0.000 0.783 7 L CB -0.525 41.409 42.059 -0.210 0.000 0.919 7 L HN 0.429 nan 8.230 nan 0.000 0.442 8 R N 0.801 121.302 120.500 0.002 0.000 2.092 8 R HA -0.151 4.191 4.340 0.003 0.000 0.231 8 R C 2.133 178.422 176.300 -0.018 0.000 1.119 8 R CA 1.492 57.556 56.100 -0.062 0.000 0.970 8 R CB -0.291 30.039 30.300 0.049 0.000 0.864 8 R HN 0.238 nan 8.270 nan 0.000 0.440 9 I N 1.001 121.594 120.570 0.039 0.000 2.202 9 I HA -0.252 3.920 4.170 0.003 0.000 0.242 9 I C 1.491 177.667 176.117 0.099 0.000 1.091 9 I CA 1.477 62.828 61.300 0.084 0.000 1.368 9 I CB -0.252 37.850 38.000 0.171 0.000 1.058 9 I HN 0.229 nan 8.210 nan 0.000 0.410 10 D N 0.335 120.818 120.400 0.138 0.000 2.219 10 D HA -0.136 4.506 4.640 0.003 0.000 0.205 10 D C 1.956 178.315 176.300 0.097 0.000 0.970 10 D CA 1.063 55.149 54.000 0.142 0.000 0.851 10 D CB -0.036 40.880 40.800 0.193 0.000 0.943 10 D HN 0.350 nan 8.370 nan 0.000 0.488 11 E N -0.286 119.945 120.200 0.052 0.000 2.447 11 E HA 0.230 4.581 4.350 0.003 0.000 0.204 11 E C 1.284 177.903 176.600 0.031 0.000 0.977 11 E CA 0.340 56.781 56.400 0.070 0.000 0.950 11 E CB 0.934 30.656 29.700 0.036 0.000 0.975 11 E HN 0.164 nan 8.360 nan 0.000 0.496 12 G N 1.821 110.610 108.800 -0.018 0.000 2.749 12 G HA2 -0.259 3.703 3.960 0.003 0.000 0.242 12 G HA3 -0.259 3.703 3.960 0.003 0.000 0.242 12 G C -0.706 174.149 174.900 -0.074 0.000 1.364 12 G CA 0.003 45.075 45.100 -0.047 0.000 0.888 12 G HN 0.207 nan 8.290 nan 0.000 0.566 13 L N -0.033 121.141 121.223 -0.082 0.000 2.457 13 L HA 0.747 5.088 4.340 0.003 0.000 0.266 13 L C -0.105 176.711 176.870 -0.090 0.000 0.979 13 L CA -0.632 54.166 54.840 -0.070 0.000 0.857 13 L CB 1.451 43.479 42.059 -0.051 0.000 1.213 13 L HN 0.674 nan 8.230 nan 0.000 0.418 14 R N 5.607 126.054 120.500 -0.089 0.000 2.393 14 R HA 0.446 4.788 4.340 0.003 0.000 0.315 14 R C 0.228 176.549 176.300 0.036 0.000 0.952 14 R CA -0.591 55.440 56.100 -0.114 0.000 0.842 14 R CB 1.862 31.900 30.300 -0.437 0.000 1.163 14 R HN 0.776 nan 8.270 nan 0.000 0.450 15 L N 1.835 123.075 121.223 0.028 0.000 2.591 15 L HA 0.024 4.365 4.340 0.003 0.000 0.228 15 L C 0.452 177.373 176.870 0.085 0.000 1.133 15 L CA 0.587 55.463 54.840 0.059 0.000 0.880 15 L CB -0.297 41.783 42.059 0.035 0.000 1.033 15 L HN 0.334 nan 8.230 nan 0.000 0.450 16 K N -0.041 120.423 120.400 0.108 0.000 2.422 16 K HA 0.412 4.734 4.320 0.003 0.000 0.251 16 K C -0.453 176.281 176.600 0.223 0.000 0.933 16 K CA -0.716 55.648 56.287 0.128 0.000 0.798 16 K CB 1.367 33.920 32.500 0.087 0.000 1.238 16 K HN -0.265 nan 8.250 nan 0.000 0.428 17 I N 3.209 123.906 120.570 0.212 0.000 3.185 17 I HA 0.036 4.208 4.170 0.003 0.000 0.300 17 I C 0.270 176.615 176.117 0.380 0.000 1.245 17 I CA 0.569 62.027 61.300 0.262 0.000 1.413 17 I CB -1.027 37.085 38.000 0.187 0.000 1.324 17 I HN 0.775 nan 8.210 nan 0.000 0.588 18 Y N 0.463 120.863 120.300 0.167 0.000 2.702 18 Y HA 0.595 5.146 4.550 0.003 0.000 0.336 18 Y C -1.313 174.617 175.900 0.050 0.000 1.203 18 Y CA -1.564 56.597 58.100 0.101 0.000 1.072 18 Y CB 0.968 39.462 38.460 0.058 0.000 1.327 18 Y HN 0.394 nan 8.280 nan 0.000 0.456 19 K N 3.156 123.552 120.400 -0.007 0.000 2.227 19 K HA 0.192 4.514 4.320 0.003 0.000 0.280 19 K C -0.586 175.956 176.600 -0.097 0.000 1.041 19 K CA -0.673 55.489 56.287 -0.207 0.000 0.905 19 K CB 1.182 33.518 32.500 -0.274 0.000 1.068 19 K HN 0.794 nan 8.250 nan 0.000 0.470 20 D N 2.032 122.329 120.400 -0.171 0.000 2.249 20 D HA -0.052 4.590 4.640 0.003 0.000 0.269 20 D C 0.882 177.132 176.300 -0.083 0.000 1.220 20 D CA 0.017 53.984 54.000 -0.054 0.000 1.016 20 D CB -0.084 40.694 40.800 -0.037 0.000 1.133 20 D HN 0.487 nan 8.370 nan 0.000 0.533 21 T N -1.030 113.486 114.554 -0.062 0.000 2.701 21 T HA -0.126 4.225 4.350 0.003 0.000 0.263 21 T C 1.390 175.974 174.700 -0.193 0.000 1.040 21 T CA 0.937 62.986 62.100 -0.085 0.000 1.147 21 T CB -0.408 68.441 68.868 -0.033 0.000 0.865 21 T HN 0.471 nan 8.240 nan 0.000 0.426 22 E N 1.622 121.637 120.200 -0.308 0.000 2.515 22 E HA 0.136 4.487 4.350 0.003 0.000 0.201 22 E C 1.548 177.660 176.600 -0.814 0.000 1.071 22 E CA 0.542 56.597 56.400 -0.576 0.000 0.880 22 E CB -0.553 28.689 29.700 -0.764 0.000 0.828 22 E HN 0.770 nan 8.360 nan 0.000 0.540 23 G N 1.016 109.491 108.800 -0.542 0.000 2.136 23 G HA2 -0.293 3.669 3.960 0.003 0.000 0.242 23 G HA3 -0.293 3.669 3.960 0.003 0.000 0.242 23 G C -0.076 174.572 174.900 -0.421 0.000 0.989 23 G CA 0.077 44.923 45.100 -0.423 0.000 0.682 23 G HN 0.343 nan 8.290 nan 0.000 0.522 24 Y N -1.156 119.012 120.300 -0.219 0.000 2.316 24 Y HA 0.566 5.118 4.550 0.003 0.000 0.324 24 Y C 0.933 176.629 175.900 -0.339 0.000 1.267 24 Y CA -1.295 56.660 58.100 -0.241 0.000 1.311 24 Y CB 0.728 39.117 38.460 -0.118 0.000 1.267 24 Y HN 0.135 nan 8.280 nan 0.000 0.516 25 Y N 0.944 121.279 120.300 0.058 0.000 2.359 25 Y HA 0.278 4.830 4.550 0.002 0.000 0.334 25 Y C 0.335 176.125 175.900 -0.183 0.000 1.058 25 Y CA 0.195 58.250 58.100 -0.076 0.000 1.244 25 Y CB 0.922 39.361 38.460 -0.035 0.000 1.187 25 Y HN 0.517 nan 8.280 nan 0.000 0.510 26 T N 4.529 118.954 114.554 -0.214 0.000 2.841 26 T HA 0.666 5.017 4.350 0.003 0.000 0.296 26 T C -1.422 173.094 174.700 -0.306 0.000 1.166 26 T CA -0.672 61.199 62.100 -0.381 0.000 1.007 26 T CB 2.018 70.409 68.868 -0.795 0.000 1.253 26 T HN 0.555 nan 8.240 nan 0.000 0.511 27 I N -0.702 119.883 120.570 0.024 0.000 3.149 27 I HA 0.568 4.739 4.170 0.003 0.000 0.310 27 I C 0.650 176.995 176.117 0.380 0.000 1.343 27 I CA 0.347 61.846 61.300 0.331 0.000 0.955 27 I CB 1.533 39.674 38.000 0.236 0.000 1.309 27 I HN 0.892 nan 8.210 nan 0.000 0.478 28 G N 3.759 112.746 108.800 0.311 0.000 2.591 28 G HA2 -0.290 3.672 3.960 0.003 0.000 0.298 28 G HA3 -0.290 3.672 3.960 0.003 0.000 0.298 28 G C -0.048 174.948 174.900 0.160 0.000 1.195 28 G CA 0.518 45.734 45.100 0.195 0.000 0.989 28 G HN 0.760 nan 8.290 nan 0.000 0.551 29 I N 2.435 123.053 120.570 0.079 0.000 2.578 29 I HA 0.481 4.653 4.170 0.003 0.000 0.284 29 I C 1.378 177.556 176.117 0.101 0.000 1.156 29 I CA 0.643 61.894 61.300 -0.081 0.000 1.165 29 I CB 0.215 37.873 38.000 -0.570 0.000 1.567 29 I HN 1.763 nan 8.210 nan 0.000 0.546 30 G N 2.593 111.547 108.800 0.257 0.000 2.148 30 G HA2 -0.341 3.620 3.960 0.003 0.000 0.254 30 G HA3 -0.341 3.620 3.960 0.003 0.000 0.254 30 G C 0.219 175.271 174.900 0.253 0.000 0.981 30 G CA 0.034 45.328 45.100 0.323 0.000 0.670 30 G HN 0.699 nan 8.290 nan 0.000 0.528 31 H N 0.091 119.250 119.070 0.148 0.000 2.864 31 H HA 0.510 5.068 4.556 0.002 0.000 0.281 31 H C 0.519 175.856 175.328 0.014 0.000 1.093 31 H CA -0.842 55.252 56.048 0.076 0.000 1.453 31 H CB 0.460 30.287 29.762 0.108 0.000 1.462 31 H HN 0.240 nan 8.280 nan 0.000 0.480 32 L N 6.830 127.719 121.223 -0.557 0.000 2.433 32 L HA 0.041 4.383 4.340 0.003 0.000 0.275 32 L C -0.037 176.551 176.870 -0.469 0.000 1.128 32 L CA 0.470 55.062 54.840 -0.412 0.000 0.875 32 L CB -0.312 41.568 42.059 -0.297 0.000 1.171 32 L HN 0.859 nan 8.230 nan 0.000 0.463 33 L N 2.921 124.020 121.223 -0.206 0.000 2.121 33 L HA 0.159 4.500 4.340 0.003 0.000 0.200 33 L C 0.776 177.601 176.870 -0.076 0.000 1.077 33 L CA 0.757 55.541 54.840 -0.094 0.000 0.766 33 L CB -0.298 41.763 42.059 0.003 0.000 0.931 33 L HN 0.703 nan 8.230 nan 0.000 0.452 34 T N -1.054 113.488 114.554 -0.021 0.000 3.105 34 T HA 0.189 4.540 4.350 0.003 0.000 0.321 34 T C -0.028 174.619 174.700 -0.089 0.000 1.135 34 T CA -0.630 61.446 62.100 -0.041 0.000 1.053 34 T CB 1.698 70.559 68.868 -0.012 0.000 1.133 34 T HN 0.019 nan 8.240 nan 0.000 0.463 35 K N 2.200 122.441 120.400 -0.266 0.000 2.611 35 K HA 0.107 4.428 4.320 0.003 0.000 0.193 35 K C 1.006 177.489 176.600 -0.196 0.000 1.026 35 K CA -0.019 55.927 56.287 -0.568 0.000 1.063 35 K CB 0.028 32.172 32.500 -0.592 0.000 0.839 35 K HN 0.578 nan 8.250 nan 0.000 0.505 36 S N -0.459 115.249 115.700 0.014 0.000 2.677 36 S HA 0.430 4.901 4.470 0.003 0.000 0.290 36 S C -2.168 172.611 174.600 0.298 0.000 1.124 36 S CA -1.180 57.089 58.200 0.116 0.000 1.017 36 S CB 1.375 64.608 63.200 0.055 0.000 1.215 36 S HN -0.146 nan 8.310 nan 0.000 0.524 37 P HA 0.306 nan 4.420 nan 0.000 0.280 37 P C -0.080 177.407 177.300 0.311 0.000 1.204 37 P CA -0.075 63.253 63.100 0.380 0.000 0.908 37 P CB 0.178 31.993 31.700 0.192 0.000 1.326 38 S N 1.343 117.100 115.700 0.095 0.000 2.507 38 S HA 0.032 4.504 4.470 0.003 0.000 0.299 38 S C 1.262 175.728 174.600 -0.222 0.000 1.214 38 S CA -0.383 57.803 58.200 -0.023 0.000 1.137 38 S CB -0.551 62.627 63.200 -0.037 0.000 1.009 38 S HN -0.055 nan 8.310 nan 0.000 0.512 39 L N 5.980 127.085 121.223 -0.197 0.000 2.349 39 L HA -0.056 4.285 4.340 0.003 0.000 0.220 39 L C 1.794 178.485 176.870 -0.298 0.000 1.130 39 L CA 1.665 56.256 54.840 -0.414 0.000 0.791 39 L CB -0.262 41.723 42.059 -0.123 0.000 0.918 39 L HN 0.676 nan 8.230 nan 0.000 0.444 40 N N -0.444 118.152 118.700 -0.174 0.000 2.368 40 N HA -0.010 4.731 4.740 0.003 0.000 0.176 40 N C 1.869 177.299 175.510 -0.135 0.000 1.021 40 N CA 0.976 53.952 53.050 -0.123 0.000 0.888 40 N CB -0.054 38.393 38.487 -0.067 0.000 0.995 40 N HN 0.475 nan 8.380 nan 0.000 0.437 41 A N 1.801 124.533 122.820 -0.147 0.000 1.903 41 A HA -0.162 4.160 4.320 0.003 0.000 0.219 41 A C 2.418 179.913 177.584 -0.149 0.000 1.191 41 A CA 2.224 54.189 52.037 -0.120 0.000 0.638 41 A CB -0.856 18.085 19.000 -0.097 0.000 0.823 41 A HN 0.333 nan 8.150 nan 0.000 0.451 42 A N -0.132 122.524 122.820 -0.273 0.000 1.898 42 A HA -0.152 4.170 4.320 0.003 0.000 0.216 42 A C 2.075 179.566 177.584 -0.156 0.000 1.181 42 A CA 1.735 53.607 52.037 -0.276 0.000 0.620 42 A CB -0.447 18.236 19.000 -0.529 0.000 0.819 42 A HN 0.616 nan 8.150 nan 0.000 0.442 43 K N -0.042 120.270 120.400 -0.147 0.000 2.148 43 K HA -0.091 4.231 4.320 0.003 0.000 0.204 43 K C 2.314 178.887 176.600 -0.044 0.000 1.050 43 K CA 1.267 57.513 56.287 -0.070 0.000 0.942 43 K CB -0.312 32.157 32.500 -0.052 0.000 0.724 43 K HN 0.441 nan 8.250 nan 0.000 0.446 44 S N 1.671 117.338 115.700 -0.054 0.000 2.353 44 S HA -0.183 4.288 4.470 0.003 0.000 0.222 44 S C 1.921 176.510 174.600 -0.019 0.000 1.035 44 S CA 1.264 59.445 58.200 -0.032 0.000 1.025 44 S CB -0.133 63.047 63.200 -0.034 0.000 0.902 44 S HN 0.209 nan 8.310 nan 0.000 0.440 45 E N 0.813 120.999 120.200 -0.024 0.000 2.118 45 E HA -0.145 4.207 4.350 0.003 0.000 0.195 45 E C 2.070 178.686 176.600 0.027 0.000 0.992 45 E CA 0.992 57.392 56.400 -0.000 0.000 0.804 45 E CB -0.621 29.075 29.700 -0.007 0.000 0.741 45 E HN 0.512 nan 8.360 nan 0.000 0.458 46 L N 1.852 123.087 121.223 0.021 0.000 2.056 46 L HA -0.144 4.198 4.340 0.003 0.000 0.207 46 L C 1.444 178.332 176.870 0.029 0.000 1.078 46 L CA 1.876 56.743 54.840 0.044 0.000 0.749 46 L CB -0.537 41.545 42.059 0.040 0.000 0.901 46 L HN -0.130 nan 8.230 nan 0.000 0.433 47 D N 0.009 120.417 120.400 0.013 0.000 2.106 47 D HA -0.227 4.415 4.640 0.003 0.000 0.191 47 D C 2.164 178.471 176.300 0.011 0.000 0.997 47 D CA 1.596 55.601 54.000 0.009 0.000 0.834 47 D CB -0.158 40.643 40.800 0.002 0.000 0.956 47 D HN 0.346 nan 8.370 nan 0.000 0.448 48 K N 0.238 120.645 120.400 0.012 0.000 2.103 48 K HA -0.082 4.239 4.320 0.003 0.000 0.207 48 K C 2.074 178.685 176.600 0.017 0.000 1.048 48 K CA 1.183 57.478 56.287 0.013 0.000 0.930 48 K CB -0.094 32.414 32.500 0.014 0.000 0.716 48 K HN 0.079 nan 8.250 nan 0.000 0.444 49 A N 1.120 123.956 122.820 0.027 0.000 1.872 49 A HA -0.121 4.201 4.320 0.003 0.000 0.214 49 A C 1.940 179.527 177.584 0.005 0.000 1.187 49 A CA 1.195 53.246 52.037 0.023 0.000 0.614 49 A CB -0.229 18.797 19.000 0.044 0.000 0.826 49 A HN 0.085 nan 8.150 nan 0.000 0.442 50 I N -1.261 119.315 120.570 0.009 0.000 2.584 50 I HA 0.115 4.287 4.170 0.003 0.000 0.255 50 I C 1.834 177.955 176.117 0.007 0.000 1.145 50 I CA 1.152 62.456 61.300 0.007 0.000 1.462 50 I CB -1.647 36.361 38.000 0.013 0.000 1.102 50 I HN 0.560 nan 8.210 nan 0.000 0.433 51 G N 2.391 111.195 108.800 0.008 0.000 2.142 51 G HA2 -0.238 3.723 3.960 0.003 0.000 0.225 51 G HA3 -0.238 3.723 3.960 0.003 0.000 0.225 51 G C 0.364 175.268 174.900 0.006 0.000 1.015 51 G CA 0.348 45.451 45.100 0.006 0.000 0.716 51 G HN 0.626 nan 8.290 nan 0.000 0.508 52 R N -1.612 118.893 120.500 0.008 0.000 2.734 52 R HA 0.521 4.863 4.340 0.003 0.000 0.271 52 R C -0.900 175.404 176.300 0.008 0.000 1.021 52 R CA -0.822 55.283 56.100 0.007 0.000 0.893 52 R CB 0.392 30.697 30.300 0.008 0.000 1.244 52 R HN 0.070 nan 8.270 nan 0.000 0.464 53 N N 0.236 118.940 118.700 0.006 0.000 2.420 53 N HA 0.033 4.775 4.740 0.003 0.000 0.262 53 N C 0.520 176.035 175.510 0.009 0.000 1.144 53 N CA 0.159 53.212 53.050 0.006 0.000 0.952 53 N CB 1.066 39.555 38.487 0.004 0.000 1.081 53 N HN 0.685 nan 8.380 nan 0.000 0.480 54 T N 0.111 114.672 114.554 0.011 0.000 2.990 54 T HA 0.116 4.468 4.350 0.003 0.000 0.250 54 T C 0.748 175.458 174.700 0.018 0.000 1.041 54 T CA -0.225 61.885 62.100 0.017 0.000 1.010 54 T CB 0.055 68.937 68.868 0.024 0.000 1.003 54 T HN 0.536 nan 8.240 nan 0.000 0.499 55 N N 1.328 120.036 118.700 0.012 0.000 2.714 55 N HA -0.163 4.579 4.740 0.003 0.000 0.250 55 N C 0.932 176.454 175.510 0.020 0.000 1.117 55 N CA 1.373 54.430 53.050 0.012 0.000 0.719 55 N CB -1.657 36.838 38.487 0.013 0.000 1.081 55 N HN 1.136 nan 8.380 nan 0.000 0.557 56 G N -2.541 106.273 108.800 0.024 0.000 2.160 56 G HA2 -0.238 3.723 3.960 0.003 0.000 0.251 56 G HA3 -0.238 3.723 3.960 0.003 0.000 0.251 56 G C -0.185 174.750 174.900 0.058 0.000 1.008 56 G CA 0.420 45.544 45.100 0.041 0.000 0.724 56 G HN 0.689 nan 8.290 nan 0.000 0.514 57 V N 1.421 121.364 119.914 0.049 0.000 2.760 57 V HA 0.795 4.917 4.120 0.003 0.000 0.309 57 V C 0.440 176.563 176.094 0.048 0.000 1.077 57 V CA -0.371 61.960 62.300 0.052 0.000 0.910 57 V CB 2.070 33.917 31.823 0.040 0.000 1.008 57 V HN 0.723 nan 8.190 nan 0.000 0.424 58 I N 0.907 121.509 120.570 0.053 0.000 3.322 58 I HA 0.856 5.028 4.170 0.003 0.000 0.313 58 I C 0.012 176.153 176.117 0.040 0.000 1.129 58 I CA -0.739 60.589 61.300 0.045 0.000 0.963 58 I CB 2.487 40.519 38.000 0.053 0.000 1.273 58 I HN 0.643 nan 8.210 nan 0.000 0.473 59 T N -1.422 113.153 114.554 0.035 0.000 2.934 59 T HA 0.295 4.647 4.350 0.003 0.000 0.283 59 T C 0.797 175.519 174.700 0.037 0.000 1.005 59 T CA -0.594 61.524 62.100 0.031 0.000 1.041 59 T CB 1.873 70.756 68.868 0.024 0.000 1.042 59 T HN 0.850 nan 8.240 nan 0.000 0.505 60 K N 1.070 121.489 120.400 0.032 0.000 2.059 60 K HA -0.256 4.066 4.320 0.003 0.000 0.212 60 K C 1.423 178.051 176.600 0.047 0.000 1.050 60 K CA 2.690 58.999 56.287 0.037 0.000 0.927 60 K CB -0.611 31.905 32.500 0.027 0.000 0.714 60 K HN 0.802 nan 8.250 nan 0.000 0.447 61 D N 0.042 120.464 120.400 0.036 0.000 2.123 61 D HA -0.157 4.485 4.640 0.003 0.000 0.196 61 D C 1.666 177.993 176.300 0.044 0.000 0.992 61 D CA 1.407 55.428 54.000 0.035 0.000 0.833 61 D CB -0.010 40.803 40.800 0.021 0.000 0.954 61 D HN 0.409 nan 8.370 nan 0.000 0.455 62 E N 0.119 120.343 120.200 0.040 0.000 2.216 62 E HA 0.005 4.357 4.350 0.003 0.000 0.192 62 E C 2.087 178.719 176.600 0.054 0.000 0.988 62 E CA 0.605 57.028 56.400 0.039 0.000 0.834 62 E CB 0.002 29.720 29.700 0.031 0.000 0.772 62 E HN 0.287 nan 8.360 nan 0.000 0.479 63 A N 1.352 124.213 122.820 0.069 0.000 2.014 63 A HA -0.175 4.147 4.320 0.003 0.000 0.218 63 A C 1.793 179.467 177.584 0.151 0.000 1.163 63 A CA 1.010 53.102 52.037 0.091 0.000 0.652 63 A CB -0.202 18.846 19.000 0.080 0.000 0.808 63 A HN 0.141 nan 8.150 nan 0.000 0.449 64 E N -0.372 119.920 120.200 0.154 0.000 2.152 64 E HA -0.153 4.199 4.350 0.003 0.000 0.192 64 E C 1.941 178.663 176.600 0.204 0.000 0.983 64 E CA 1.184 57.723 56.400 0.232 0.000 0.818 64 E CB -0.084 29.714 29.700 0.163 0.000 0.758 64 E HN 0.679 nan 8.360 nan 0.000 0.467 65 K N 1.315 121.784 120.400 0.116 0.000 2.062 65 K HA -0.064 4.257 4.320 0.003 0.000 0.205 65 K C 2.076 178.725 176.600 0.081 0.000 1.051 65 K CA 0.567 56.899 56.287 0.075 0.000 0.941 65 K CB 0.046 32.567 32.500 0.035 0.000 0.719 65 K HN 0.033 nan 8.250 nan 0.000 0.440 66 L N 0.371 121.633 121.223 0.064 0.000 2.079 66 L HA -0.172 4.169 4.340 0.003 0.000 0.210 66 L C 2.382 179.347 176.870 0.158 0.000 1.081 66 L CA 0.931 55.758 54.840 -0.021 0.000 0.752 66 L CB -0.526 41.419 42.059 -0.190 0.000 0.896 66 L HN 0.232 nan 8.230 nan 0.000 0.433 67 F N 1.426 121.433 119.950 0.095 0.000 2.069 67 F HA -0.233 4.295 4.527 0.003 0.000 0.298 67 F C 2.501 178.453 175.800 0.254 0.000 1.113 67 F CA 1.503 59.628 58.000 0.208 0.000 1.214 67 F CB -0.678 38.447 39.000 0.207 0.000 0.978 67 F HN 0.115 nan 8.300 nan 0.000 0.474 68 N N 0.545 119.329 118.700 0.140 0.000 2.104 68 N HA -0.210 4.532 4.740 0.003 0.000 0.190 68 N C 1.842 177.412 175.510 0.100 0.000 1.024 68 N CA 1.756 54.874 53.050 0.113 0.000 0.853 68 N CB -0.441 38.090 38.487 0.073 0.000 1.008 68 N HN 0.557 nan 8.380 nan 0.000 0.424 69 Q N 0.381 120.240 119.800 0.099 0.000 2.050 69 Q HA -0.121 4.220 4.340 0.003 0.000 0.202 69 Q C 1.192 177.255 176.000 0.104 0.000 0.980 69 Q CA 1.063 56.913 55.803 0.078 0.000 0.840 69 Q CB -0.127 28.641 28.738 0.050 0.000 0.898 69 Q HN 0.342 nan 8.270 nan 0.000 0.424 70 D N 0.428 120.935 120.400 0.177 0.000 2.117 70 D HA -0.117 4.524 4.640 0.003 0.000 0.197 70 D C 2.074 178.529 176.300 0.258 0.000 0.987 70 D CA 0.933 55.083 54.000 0.250 0.000 0.829 70 D CB -0.182 40.869 40.800 0.419 0.000 0.961 70 D HN 0.038 nan 8.370 nan 0.000 0.460 71 V N 1.076 121.080 119.914 0.150 0.000 2.307 71 V HA -0.214 3.907 4.120 0.003 0.000 0.245 71 V C 2.140 178.224 176.094 -0.017 0.000 1.045 71 V CA 1.638 63.912 62.300 -0.043 0.000 1.024 71 V CB -0.413 31.051 31.823 -0.599 0.000 0.651 71 V HN 0.062 nan 8.190 nan 0.000 0.449 72 D N 0.498 120.907 120.400 0.016 0.000 2.103 72 D HA -0.212 4.430 4.640 0.003 0.000 0.190 72 D C 2.195 178.504 176.300 0.015 0.000 0.997 72 D CA 1.970 55.984 54.000 0.024 0.000 0.833 72 D CB -0.334 40.491 40.800 0.041 0.000 0.961 72 D HN 0.343 nan 8.370 nan 0.000 0.447 73 A N 0.561 123.399 122.820 0.030 0.000 1.927 73 A HA -0.174 4.148 4.320 0.003 0.000 0.220 73 A C 2.376 179.966 177.584 0.010 0.000 1.185 73 A CA 3.122 55.170 52.037 0.018 0.000 0.639 73 A CB -1.159 17.857 19.000 0.028 0.000 0.820 73 A HN 0.357 nan 8.150 nan 0.000 0.451 74 A N -0.652 122.191 122.820 0.038 0.000 1.858 74 A HA -0.019 4.302 4.320 0.003 0.000 0.216 74 A C 2.207 179.787 177.584 -0.006 0.000 1.190 74 A CA 1.877 53.938 52.037 0.040 0.000 0.617 74 A CB -1.176 17.905 19.000 0.134 0.000 0.827 74 A HN 0.561 nan 8.150 nan 0.000 0.443 75 V N -0.033 119.868 119.914 -0.021 0.000 2.317 75 V HA -0.356 3.765 4.120 0.003 0.000 0.251 75 V C 2.690 178.708 176.094 -0.127 0.000 1.065 75 V CA 2.613 64.863 62.300 -0.083 0.000 1.049 75 V CB -0.897 30.887 31.823 -0.066 0.000 0.651 75 V HN 0.536 nan 8.190 nan 0.000 0.450 76 R N 0.238 120.692 120.500 -0.076 0.000 2.093 76 R HA 0.088 4.429 4.340 0.003 0.000 0.224 76 R C 2.480 178.739 176.300 -0.069 0.000 1.101 76 R CA 1.064 57.119 56.100 -0.075 0.000 0.979 76 R CB -1.033 29.240 30.300 -0.045 0.000 0.877 76 R HN 0.542 nan 8.270 nan 0.000 0.441 77 G N 1.036 109.806 108.800 -0.051 0.000 2.476 77 G HA2 -0.285 3.677 3.960 0.003 0.000 0.218 77 G HA3 -0.285 3.677 3.960 0.003 0.000 0.218 77 G C 1.410 176.275 174.900 -0.059 0.000 1.164 77 G CA 0.980 46.055 45.100 -0.043 0.000 0.768 77 G HN 0.173 nan 8.290 nan 0.000 0.560 78 I N 0.762 121.283 120.570 -0.082 0.000 2.091 78 I HA -0.193 3.979 4.170 0.003 0.000 0.239 78 I C 2.640 178.674 176.117 -0.138 0.000 1.061 78 I CA 1.097 62.333 61.300 -0.107 0.000 1.317 78 I CB -0.170 37.720 38.000 -0.183 0.000 1.031 78 I HN 0.120 nan 8.210 nan 0.000 0.401 79 L N -0.056 121.047 121.223 -0.200 0.000 2.353 79 L HA -0.165 4.177 4.340 0.003 0.000 0.220 79 L C 2.292 179.111 176.870 -0.086 0.000 1.133 79 L CA 1.097 55.837 54.840 -0.167 0.000 0.798 79 L CB -0.777 41.172 42.059 -0.184 0.000 0.922 79 L HN 0.301 nan 8.230 nan 0.000 0.445 80 R N -1.165 119.295 120.500 -0.067 0.000 2.206 80 R HA 0.105 4.447 4.340 0.003 0.000 0.198 80 R C 0.870 177.154 176.300 -0.027 0.000 0.986 80 R CA -0.209 55.867 56.100 -0.040 0.000 1.029 80 R CB -0.225 30.056 30.300 -0.032 0.000 0.966 80 R HN 0.202 nan 8.270 nan 0.000 0.487 81 N N 1.258 119.940 118.700 -0.028 0.000 2.492 81 N HA 0.023 4.764 4.740 0.003 0.000 0.262 81 N C 0.457 175.966 175.510 -0.002 0.000 1.202 81 N CA 0.201 53.244 53.050 -0.012 0.000 0.926 81 N CB 1.438 39.920 38.487 -0.009 0.000 1.078 81 N HN 0.200 nan 8.380 nan 0.000 0.454 82 A N 4.046 126.870 122.820 0.006 0.000 2.016 82 A HA -0.039 4.282 4.320 0.003 0.000 0.217 82 A C 1.723 179.322 177.584 0.024 0.000 1.162 82 A CA 1.004 53.048 52.037 0.013 0.000 0.662 82 A CB 0.130 19.137 19.000 0.012 0.000 0.812 82 A HN 0.536 nan 8.150 nan 0.000 0.450 83 K N -0.364 120.053 120.400 0.028 0.000 2.242 83 K HA 0.287 4.608 4.320 0.003 0.000 0.200 83 K C 1.645 178.276 176.600 0.051 0.000 1.050 83 K CA 0.581 56.893 56.287 0.041 0.000 0.981 83 K CB -0.404 32.123 32.500 0.045 0.000 0.795 83 K HN 0.501 nan 8.250 nan 0.000 0.477 84 L N 0.701 121.951 121.223 0.044 0.000 2.168 84 L HA 0.079 4.421 4.340 0.003 0.000 0.203 84 L C 2.530 179.449 176.870 0.081 0.000 1.078 84 L CA 0.642 55.519 54.840 0.062 0.000 0.780 84 L CB -0.401 41.682 42.059 0.040 0.000 0.939 84 L HN 0.084 nan 8.230 nan 0.000 0.451 85 K N 0.872 121.296 120.400 0.039 0.000 2.032 85 K HA -0.223 4.098 4.320 0.003 0.000 0.218 85 K C -0.537 176.128 176.600 0.109 0.000 1.054 85 K CA 2.362 58.671 56.287 0.036 0.000 0.941 85 K CB -1.000 31.495 32.500 -0.008 0.000 0.720 85 K HN 0.193 nan 8.250 nan 0.000 0.449 86 P HA -0.088 nan 4.420 nan 0.000 0.219 86 P C 1.622 178.983 177.300 0.102 0.000 1.150 86 P CA 0.826 63.977 63.100 0.085 0.000 0.814 86 P CB 0.005 31.738 31.700 0.055 0.000 0.787 87 V N -0.881 119.100 119.914 0.111 0.000 2.295 87 V HA -0.264 3.858 4.120 0.003 0.000 0.246 87 V C 2.467 178.638 176.094 0.127 0.000 1.049 87 V CA 1.757 64.121 62.300 0.107 0.000 1.024 87 V CB -1.342 30.550 31.823 0.115 0.000 0.648 87 V HN -0.012 nan 8.190 nan 0.000 0.447 88 Y N 1.328 121.643 120.300 0.025 0.000 2.114 88 Y HA -0.317 4.234 4.550 0.001 0.000 0.282 88 Y C 2.386 178.287 175.900 0.001 0.000 1.165 88 Y CA 2.331 60.437 58.100 0.010 0.000 1.148 88 Y CB -0.319 38.144 38.460 0.005 0.000 0.972 88 Y HN 0.335 nan 8.280 nan 0.000 0.504 89 D N -0.852 119.716 120.400 0.279 0.000 2.178 89 D HA -0.166 4.476 4.640 0.003 0.000 0.201 89 D C 2.343 178.660 176.300 0.029 0.000 0.980 89 D CA 1.607 55.702 54.000 0.158 0.000 0.842 89 D CB -0.466 40.416 40.800 0.138 0.000 0.948 89 D HN 0.457 nan 8.370 nan 0.000 0.472 90 S N -0.713 115.000 115.700 0.023 0.000 2.561 90 S HA 0.037 4.508 4.470 0.003 0.000 0.225 90 S C 0.816 175.403 174.600 -0.021 0.000 0.977 90 S CA -0.156 58.048 58.200 0.006 0.000 0.926 90 S CB -0.198 63.017 63.200 0.025 0.000 0.769 90 S HN 0.071 nan 8.310 nan 0.000 0.533 91 L N 1.865 123.033 121.223 -0.093 0.000 2.358 91 L HA 0.544 4.885 4.340 0.003 0.000 0.268 91 L C 0.292 177.049 176.870 -0.188 0.000 1.032 91 L CA -1.221 53.539 54.840 -0.133 0.000 0.805 91 L CB 0.788 42.708 42.059 -0.231 0.000 1.253 91 L HN 0.217 nan 8.230 nan 0.000 0.452 92 D N 0.199 120.489 120.400 -0.182 0.000 2.398 92 D HA 0.266 4.907 4.640 0.003 0.000 0.264 92 D C 0.835 176.981 176.300 -0.257 0.000 1.263 92 D CA -0.016 53.875 54.000 -0.182 0.000 1.037 92 D CB 0.655 41.355 40.800 -0.166 0.000 1.101 92 D HN 0.528 nan 8.370 nan 0.000 0.551 93 A N -0.564 122.131 122.820 -0.209 0.000 1.970 93 A HA 0.011 4.333 4.320 0.003 0.000 0.216 93 A C 2.152 179.585 177.584 -0.251 0.000 1.170 93 A CA 0.809 52.732 52.037 -0.190 0.000 0.645 93 A CB -0.802 18.154 19.000 -0.074 0.000 0.816 93 A HN 0.367 nan 8.150 nan 0.000 0.447 94 V N 0.066 119.756 119.914 -0.375 0.000 2.323 94 V HA -0.206 3.916 4.120 0.003 0.000 0.244 94 V C 2.575 178.243 176.094 -0.709 0.000 1.041 94 V CA 1.968 63.869 62.300 -0.664 0.000 1.025 94 V CB -0.770 30.518 31.823 -0.891 0.000 0.656 94 V HN 0.501 nan 8.190 nan 0.000 0.451 95 R N -0.112 119.987 120.500 -0.669 0.000 2.105 95 R HA -0.154 4.188 4.340 0.003 0.000 0.239 95 R C 2.520 178.354 176.300 -0.778 0.000 1.135 95 R CA 1.505 57.093 56.100 -0.855 0.000 0.967 95 R CB -0.364 29.483 30.300 -0.756 0.000 0.861 95 R HN 0.502 nan 8.270 nan 0.000 0.442 96 R N 0.294 120.462 120.500 -0.554 0.000 2.091 96 R HA -0.110 4.232 4.340 0.003 0.000 0.238 96 R C 2.386 178.527 176.300 -0.265 0.000 1.136 96 R CA 1.433 57.240 56.100 -0.488 0.000 0.959 96 R CB -0.473 29.435 30.300 -0.653 0.000 0.856 96 R HN 0.211 nan 8.270 nan 0.000 0.437 97 A N 1.521 124.206 122.820 -0.224 0.000 1.908 97 A HA -0.184 4.138 4.320 0.003 0.000 0.218 97 A C 2.429 179.955 177.584 -0.098 0.000 1.181 97 A CA 1.848 53.847 52.037 -0.063 0.000 0.627 97 A CB -0.726 18.359 19.000 0.141 0.000 0.818 97 A HN 0.424 nan 8.150 nan 0.000 0.445 98 A N -0.553 122.088 122.820 -0.299 0.000 1.883 98 A HA -0.088 4.234 4.320 0.003 0.000 0.217 98 A C 2.132 179.709 177.584 -0.011 0.000 1.186 98 A CA 1.862 53.755 52.037 -0.240 0.000 0.624 98 A CB -0.683 17.859 19.000 -0.763 0.000 0.822 98 A HN 0.668 nan 8.150 nan 0.000 0.444 99 L N 0.094 121.248 121.223 -0.115 0.000 1.970 99 L HA -0.163 4.178 4.340 0.003 0.000 0.212 99 L C 2.305 179.259 176.870 0.141 0.000 1.071 99 L CA 2.009 56.951 54.840 0.169 0.000 0.751 99 L CB -0.608 41.551 42.059 0.166 0.000 0.889 99 L HN 0.458 nan 8.230 nan 0.000 0.432 100 I N -0.170 120.467 120.570 0.112 0.000 2.264 100 I HA -0.332 3.839 4.170 0.003 0.000 0.248 100 I C 2.364 178.551 176.117 0.116 0.000 1.111 100 I CA 1.452 62.819 61.300 0.112 0.000 1.382 100 I CB -0.561 37.484 38.000 0.075 0.000 1.060 100 I HN 0.489 nan 8.210 nan 0.000 0.418 101 N N 1.157 119.918 118.700 0.101 0.000 2.142 101 N HA -0.161 4.581 4.740 0.003 0.000 0.186 101 N C 1.942 177.574 175.510 0.204 0.000 1.023 101 N CA 1.517 54.648 53.050 0.135 0.000 0.852 101 N CB -0.034 38.550 38.487 0.163 0.000 0.998 101 N HN 0.293 nan 8.380 nan 0.000 0.424 102 M N -0.085 119.612 119.600 0.160 0.000 2.067 102 M HA -0.139 4.342 4.480 0.003 0.000 0.260 102 M C 2.260 178.566 176.300 0.011 0.000 1.069 102 M CA 1.152 56.473 55.300 0.034 0.000 1.117 102 M CB -0.325 32.197 32.600 -0.130 0.000 1.334 102 M HN -0.084 nan 8.290 nan 0.000 0.407 103 V N 0.057 119.995 119.914 0.040 0.000 2.392 103 V HA -0.291 3.831 4.120 0.003 0.000 0.249 103 V C 2.103 178.253 176.094 0.094 0.000 1.059 103 V CA 1.993 64.310 62.300 0.028 0.000 1.051 103 V CB -0.691 31.155 31.823 0.040 0.000 0.658 103 V HN 0.415 nan 8.190 nan 0.000 0.455 104 F N 0.347 120.309 119.950 0.019 0.000 2.102 104 F HA -0.248 4.280 4.527 0.002 0.000 0.298 104 F C 2.588 178.428 175.800 0.065 0.000 1.105 104 F CA 2.382 60.415 58.000 0.054 0.000 1.239 104 F CB -0.129 38.921 39.000 0.083 0.000 0.991 104 F HN 0.108 nan 8.300 nan 0.000 0.474 105 Q N 0.114 120.157 119.800 0.406 0.000 2.079 105 Q HA -0.163 4.179 4.340 0.003 0.000 0.200 105 Q C 1.673 177.727 176.000 0.091 0.000 0.974 105 Q CA 1.850 57.817 55.803 0.273 0.000 0.840 105 Q CB -0.047 28.886 28.738 0.323 0.000 0.898 105 Q HN 0.585 nan 8.270 nan 0.000 0.430 106 M N -2.114 117.493 119.600 0.012 0.000 2.502 106 M HA 0.396 4.878 4.480 0.003 0.000 0.351 106 M C 0.196 176.470 176.300 -0.043 0.000 1.118 106 M CA 0.367 55.652 55.300 -0.025 0.000 0.952 106 M CB 0.998 33.571 32.600 -0.046 0.000 1.424 106 M HN 0.113 nan 8.290 nan 0.000 0.529 107 G N 2.166 110.936 108.800 -0.050 0.000 2.750 107 G HA2 -0.227 3.735 3.960 0.003 0.000 0.686 107 G HA3 -0.227 3.735 3.960 0.003 0.000 0.686 107 G C 0.040 174.911 174.900 -0.047 0.000 1.395 107 G CA 0.079 45.149 45.100 -0.050 0.000 0.918 107 G HN 0.703 nan 8.290 nan 0.000 0.594 108 E N 0.400 120.578 120.200 -0.037 0.000 2.070 108 E HA -0.230 4.122 4.350 0.003 0.000 0.197 108 E C 2.821 179.405 176.600 -0.027 0.000 1.004 108 E CA 2.429 58.809 56.400 -0.032 0.000 0.805 108 E CB -0.418 29.268 29.700 -0.023 0.000 0.744 108 E HN 1.014 nan 8.360 nan 0.000 0.451 109 T N -0.588 113.956 114.554 -0.017 0.000 2.635 109 T HA -0.196 4.155 4.350 0.003 0.000 0.267 109 T C 2.187 176.896 174.700 0.015 0.000 1.040 109 T CA 1.413 63.514 62.100 0.001 0.000 1.156 109 T CB -1.325 67.546 68.868 0.004 0.000 0.863 109 T HN 0.280 nan 8.240 nan 0.000 0.430 110 G N 1.157 109.959 108.800 0.004 0.000 2.491 110 G HA2 -0.190 3.772 3.960 0.003 0.000 0.218 110 G HA3 -0.190 3.772 3.960 0.003 0.000 0.218 110 G C 1.714 176.624 174.900 0.016 0.000 1.180 110 G CA 1.267 46.387 45.100 0.033 0.000 0.774 110 G HN 0.507 nan 8.290 nan 0.000 0.562 111 V N 1.625 121.454 119.914 -0.141 0.000 2.261 111 V HA -0.090 4.031 4.120 0.003 0.000 0.246 111 V C 3.230 179.215 176.094 -0.182 0.000 1.047 111 V CA 1.908 63.993 62.300 -0.359 0.000 1.015 111 V CB -0.941 30.675 31.823 -0.344 0.000 0.642 111 V HN 0.473 nan 8.190 nan 0.000 0.446 112 A N 0.305 123.102 122.820 -0.039 0.000 2.259 112 A HA 0.030 4.352 4.320 0.003 0.000 0.212 112 A C 2.087 179.740 177.584 0.115 0.000 1.178 112 A CA 1.293 53.352 52.037 0.036 0.000 0.734 112 A CB -0.874 18.144 19.000 0.029 0.000 0.774 112 A HN 0.576 nan 8.150 nan 0.000 0.481 113 G N -1.681 107.240 108.800 0.201 0.000 2.683 113 G HA2 0.139 4.100 3.960 0.003 0.000 0.213 113 G HA3 0.139 4.100 3.960 0.003 0.000 0.213 113 G C 0.536 175.625 174.900 0.314 0.000 1.142 113 G CA -0.085 45.155 45.100 0.234 0.000 0.793 113 G HN 0.392 nan 8.290 nan 0.000 0.534 114 F N 3.296 123.252 119.950 0.010 0.000 2.678 114 F HA 0.064 4.591 4.527 0.001 0.000 0.299 114 F C 2.288 178.112 175.800 0.041 0.000 1.337 114 F CA 0.011 58.018 58.000 0.011 0.000 1.454 114 F CB -1.546 37.470 39.000 0.027 0.000 1.097 114 F HN 0.006 nan 8.300 nan 0.000 0.529 115 T N -1.164 113.496 114.554 0.177 0.000 2.731 115 T HA -0.396 3.955 4.350 0.003 0.000 0.259 115 T C 1.706 176.472 174.700 0.111 0.000 1.054 115 T CA 2.234 64.404 62.100 0.117 0.000 1.158 115 T CB -0.578 68.330 68.868 0.068 0.000 0.847 115 T HN 0.517 nan 8.240 nan 0.000 0.470 116 N N 0.681 119.431 118.700 0.082 0.000 2.141 116 N HA -0.026 4.716 4.740 0.003 0.000 0.187 116 N C 2.018 177.625 175.510 0.161 0.000 1.068 116 N CA 0.852 53.946 53.050 0.073 0.000 0.906 116 N CB -0.478 38.013 38.487 0.007 0.000 1.069 116 N HN 0.181 nan 8.380 nan 0.000 0.461 117 S N 1.254 117.043 115.700 0.149 0.000 2.426 117 S HA -0.296 4.175 4.470 0.003 0.000 0.332 117 S C 1.903 176.840 174.600 0.562 0.000 1.213 117 S CA 1.805 60.224 58.200 0.365 0.000 1.436 117 S CB -1.207 62.239 63.200 0.411 0.000 1.351 117 S HN 0.310 nan 8.310 nan 0.000 0.474 118 L N 0.632 122.101 121.223 0.410 0.000 2.331 118 L HA -0.382 3.960 4.340 0.003 0.000 0.245 118 L C 2.719 179.699 176.870 0.184 0.000 1.126 118 L CA 2.698 57.694 54.840 0.260 0.000 0.834 118 L CB -0.862 41.303 42.059 0.177 0.000 0.982 118 L HN 0.500 nan 8.230 nan 0.000 0.432 119 R N 0.277 120.863 120.500 0.143 0.000 2.127 119 R HA -0.057 4.284 4.340 0.003 0.000 0.217 119 R C 2.105 178.437 176.300 0.053 0.000 1.074 119 R CA 1.392 57.538 56.100 0.077 0.000 0.991 119 R CB -0.364 29.963 30.300 0.045 0.000 0.895 119 R HN 0.459 nan 8.270 nan 0.000 0.450 120 M N 1.134 120.810 119.600 0.127 0.000 2.204 120 M HA -0.282 4.200 4.480 0.003 0.000 0.255 120 M C 2.131 178.392 176.300 -0.066 0.000 1.073 120 M CA 1.800 57.151 55.300 0.085 0.000 1.084 120 M CB -0.854 31.911 32.600 0.275 0.000 1.289 120 M HN 0.063 nan 8.290 nan 0.000 0.419 121 L N 0.550 121.720 121.223 -0.088 0.000 2.012 121 L HA -0.336 4.006 4.340 0.003 0.000 0.236 121 L C 2.613 179.398 176.870 -0.143 0.000 1.099 121 L CA 2.274 56.930 54.840 -0.307 0.000 0.821 121 L CB -1.381 40.494 42.059 -0.307 0.000 0.918 121 L HN 0.450 nan 8.230 nan 0.000 0.445 122 Q N -1.487 118.279 119.800 -0.057 0.000 2.217 122 Q HA -0.298 4.043 4.340 0.003 0.000 0.209 122 Q C 2.081 178.018 176.000 -0.105 0.000 0.988 122 Q CA 1.899 57.679 55.803 -0.037 0.000 0.878 122 Q CB -0.023 28.716 28.738 0.002 0.000 0.909 122 Q HN 0.513 nan 8.270 nan 0.000 0.424 123 Q N 0.109 119.816 119.800 -0.154 0.000 2.500 123 Q HA -0.066 4.275 4.340 0.003 0.000 0.213 123 Q C -0.355 175.436 176.000 -0.348 0.000 0.974 123 Q CA 0.638 56.327 55.803 -0.190 0.000 0.918 123 Q CB 0.363 29.008 28.738 -0.156 0.000 0.980 123 Q HN 0.131 nan 8.270 nan 0.000 0.505 124 K N -1.292 118.764 120.400 -0.573 0.000 3.167 124 K HA -0.270 4.051 4.320 0.003 0.000 0.272 124 K C 0.419 176.126 176.600 -1.489 0.000 1.137 124 K CA 0.793 56.425 56.287 -1.091 0.000 0.800 124 K CB -1.374 30.851 32.500 -0.458 0.000 1.253 124 K HN 0.271 nan 8.250 nan 0.000 0.497 125 R N -0.331 119.458 120.500 -1.185 0.000 2.052 125 R HA -0.001 4.341 4.340 0.003 0.000 0.224 125 R C 0.759 176.794 176.300 -0.443 0.000 1.149 125 R CA 1.758 57.469 56.100 -0.648 0.000 0.962 125 R CB -0.007 30.166 30.300 -0.211 0.000 0.856 125 R HN 0.400 nan 8.270 nan 0.000 0.433 126 W N -0.823 120.539 121.300 0.102 0.000 2.642 126 W HA -0.445 4.217 4.660 0.004 0.000 0.206 126 W C 0.948 177.605 176.519 0.230 0.000 0.665 126 W CA 0.471 57.939 57.345 0.205 0.000 0.814 126 W CB -1.232 28.305 29.460 0.128 0.000 1.001 126 W HN 0.312 nan 8.180 nan 0.000 0.397 127 D N -0.706 120.016 120.400 0.537 0.000 4.553 127 D HA -0.393 4.249 4.640 0.003 0.000 0.265 127 D C 1.438 177.870 176.300 0.219 0.000 0.755 127 D CA 2.887 57.066 54.000 0.297 0.000 1.832 127 D CB -1.450 39.483 40.800 0.220 0.000 1.065 127 D HN 0.766 nan 8.370 nan 0.000 0.415 128 E N -0.545 119.766 120.200 0.184 0.000 2.077 128 E HA -0.182 4.169 4.350 0.003 0.000 0.193 128 E C 2.135 178.824 176.600 0.149 0.000 0.989 128 E CA 1.338 57.810 56.400 0.119 0.000 0.800 128 E CB -0.405 29.345 29.700 0.082 0.000 0.746 128 E HN 0.710 nan 8.360 nan 0.000 0.452 129 W N 2.243 123.581 121.300 0.064 0.000 2.388 129 W HA -0.035 4.626 4.660 0.001 0.000 0.294 129 W C 2.461 179.021 176.519 0.069 0.000 1.212 129 W CA 1.869 59.255 57.345 0.069 0.000 1.271 129 W CB -0.081 29.448 29.460 0.114 0.000 1.126 129 W HN 0.088 nan 8.180 nan 0.000 0.535 130 A N 0.027 123.046 122.820 0.331 0.000 1.877 130 A HA -0.197 4.124 4.320 0.003 0.000 0.216 130 A C 2.008 179.515 177.584 -0.128 0.000 1.186 130 A CA 2.344 54.441 52.037 0.100 0.000 0.620 130 A CB -1.299 17.872 19.000 0.285 0.000 0.822 130 A HN 0.180 nan 8.150 nan 0.000 0.443 131 V N 1.033 120.902 119.914 -0.075 0.000 2.332 131 V HA -0.323 3.799 4.120 0.003 0.000 0.248 131 V C 2.419 178.379 176.094 -0.223 0.000 1.055 131 V CA 2.215 64.430 62.300 -0.141 0.000 1.038 131 V CB -1.068 30.710 31.823 -0.076 0.000 0.651 131 V HN 0.711 nan 8.190 nan 0.000 0.450 132 N N 0.037 118.599 118.700 -0.230 0.000 2.037 132 N HA -0.209 4.532 4.740 0.003 0.000 0.196 132 N C 1.888 177.190 175.510 -0.347 0.000 1.034 132 N CA 1.737 54.619 53.050 -0.281 0.000 0.861 132 N CB -0.122 38.170 38.487 -0.325 0.000 1.039 132 N HN 0.383 nan 8.380 nan 0.000 0.427 133 L N 0.704 121.660 121.223 -0.444 0.000 2.079 133 L HA -0.160 4.182 4.340 0.003 0.000 0.210 133 L C 2.449 179.158 176.870 -0.267 0.000 1.081 133 L CA 1.285 55.948 54.840 -0.294 0.000 0.752 133 L CB -0.875 41.003 42.059 -0.302 0.000 0.896 133 L HN 0.235 nan 8.230 nan 0.000 0.433 134 A N -0.299 122.215 122.820 -0.509 0.000 2.216 134 A HA -0.144 4.178 4.320 0.003 0.000 0.214 134 A C 1.567 178.724 177.584 -0.712 0.000 1.160 134 A CA 0.999 52.367 52.037 -1.115 0.000 0.725 134 A CB -0.320 18.080 19.000 -1.000 0.000 0.784 134 A HN 0.239 nan 8.150 nan 0.000 0.472 135 K N 0.886 121.079 120.400 -0.347 0.000 3.095 135 K HA 0.209 4.531 4.320 0.003 0.000 0.220 135 K C -0.450 176.085 176.600 -0.107 0.000 1.216 135 K CA 0.207 56.382 56.287 -0.187 0.000 1.167 135 K CB 0.392 32.788 32.500 -0.173 0.000 1.199 135 K HN 0.467 nan 8.250 nan 0.000 0.458 136 S N -2.029 113.660 115.700 -0.018 0.000 2.595 136 S HA 0.364 4.836 4.470 0.003 0.000 0.281 136 S C 0.632 175.328 174.600 0.159 0.000 1.117 136 S CA -1.091 57.137 58.200 0.046 0.000 0.873 136 S CB 2.043 65.314 63.200 0.118 0.000 1.108 136 S HN 0.295 nan 8.310 nan 0.000 0.477 137 R N -0.049 120.536 120.500 0.141 0.000 2.091 137 R HA -0.129 4.213 4.340 0.003 0.000 0.238 137 R C 1.950 178.386 176.300 0.227 0.000 1.136 137 R CA 2.164 58.354 56.100 0.151 0.000 0.959 137 R CB -0.570 29.811 30.300 0.136 0.000 0.856 137 R HN 0.811 nan 8.270 nan 0.000 0.437 138 W N 0.729 122.096 121.300 0.113 0.000 2.290 138 W HA -0.348 4.314 4.660 0.004 0.000 0.328 138 W C 1.903 178.510 176.519 0.146 0.000 1.272 138 W CA 2.074 59.507 57.345 0.147 0.000 1.262 138 W CB -1.228 28.366 29.460 0.223 0.000 1.151 138 W HN 0.250 nan 8.180 nan 0.000 0.473 139 Y N 1.755 121.936 120.300 -0.198 0.000 2.128 139 Y HA -0.289 4.262 4.550 0.003 0.000 0.284 139 Y C 2.193 177.932 175.900 -0.268 0.000 1.154 139 Y CA 2.815 60.622 58.100 -0.488 0.000 1.149 139 Y CB -1.158 37.148 38.460 -0.256 0.000 0.976 139 Y HN 0.094 nan 8.280 nan 0.000 0.505 140 N N -0.593 118.064 118.700 -0.071 0.000 2.309 140 N HA -0.155 4.587 4.740 0.003 0.000 0.182 140 N C 1.555 176.975 175.510 -0.149 0.000 1.018 140 N CA 1.263 54.247 53.050 -0.111 0.000 0.876 140 N CB -0.048 38.466 38.487 0.046 0.000 0.972 140 N HN 0.444 nan 8.380 nan 0.000 0.434 141 Q N -0.654 119.085 119.800 -0.102 0.000 2.354 141 Q HA 0.068 4.410 4.340 0.003 0.000 0.203 141 Q C 0.206 176.130 176.000 -0.126 0.000 0.933 141 Q CA 0.887 56.643 55.803 -0.079 0.000 0.901 141 Q CB 0.569 29.305 28.738 -0.004 0.000 1.007 141 Q HN 0.398 nan 8.270 nan 0.000 0.495 142 T N -2.251 112.170 114.554 -0.221 0.000 3.428 142 T HA 0.271 4.622 4.350 0.003 0.000 0.301 142 T C -2.507 171.946 174.700 -0.410 0.000 1.323 142 T CA -1.431 60.533 62.100 -0.227 0.000 1.647 142 T CB 1.359 70.166 68.868 -0.102 0.000 0.871 142 T HN -0.171 nan 8.240 nan 0.000 0.627 143 P HA -0.070 nan 4.420 nan 0.000 0.214 143 P C 1.446 178.499 177.300 -0.412 0.000 1.162 143 P CA 1.047 63.719 63.100 -0.713 0.000 0.879 143 P CB 0.157 31.435 31.700 -0.703 0.000 0.786 144 N N 0.057 118.602 118.700 -0.258 0.000 2.027 144 N HA -0.218 4.524 4.740 0.003 0.000 0.200 144 N C 1.943 177.367 175.510 -0.144 0.000 1.042 144 N CA 1.581 54.533 53.050 -0.163 0.000 0.871 144 N CB -1.012 37.406 38.487 -0.116 0.000 1.063 144 N HN 0.158 nan 8.380 nan 0.000 0.438 145 R N 0.648 121.076 120.500 -0.119 0.000 2.081 145 R HA -0.037 4.304 4.340 0.003 0.000 0.235 145 R C 2.008 178.283 176.300 -0.041 0.000 1.131 145 R CA 1.602 57.679 56.100 -0.038 0.000 0.960 145 R CB -0.386 29.947 30.300 0.055 0.000 0.856 145 R HN 0.215 nan 8.270 nan 0.000 0.436 146 A N 1.301 123.965 122.820 -0.260 0.000 1.948 146 A HA -0.198 4.124 4.320 0.003 0.000 0.220 146 A C 2.017 179.538 177.584 -0.105 0.000 1.177 146 A CA 1.781 53.531 52.037 -0.478 0.000 0.636 146 A CB -0.389 17.907 19.000 -1.173 0.000 0.815 146 A HN 0.418 nan 8.150 nan 0.000 0.449 147 K N -1.104 119.263 120.400 -0.055 0.000 2.057 147 K HA -0.093 4.228 4.320 0.003 0.000 0.206 147 K C 2.359 178.997 176.600 0.064 0.000 1.050 147 K CA 1.351 57.670 56.287 0.055 0.000 0.935 147 K CB -0.156 32.353 32.500 0.015 0.000 0.715 147 K HN 0.383 nan 8.250 nan 0.000 0.439 148 R N 0.668 121.163 120.500 -0.008 0.000 2.096 148 R HA -0.113 4.228 4.340 0.003 0.000 0.235 148 R C 2.106 178.508 176.300 0.169 0.000 1.127 148 R CA 1.011 57.059 56.100 -0.086 0.000 0.968 148 R CB -0.042 30.038 30.300 -0.366 0.000 0.861 148 R HN -0.001 nan 8.270 nan 0.000 0.440 149 V N 0.422 120.519 119.914 0.306 0.000 2.379 149 V HA -0.189 3.933 4.120 0.003 0.000 0.245 149 V C 2.130 178.545 176.094 0.535 0.000 1.044 149 V CA 1.534 64.128 62.300 0.489 0.000 1.036 149 V CB -0.269 31.934 31.823 0.634 0.000 0.664 149 V HN 0.304 nan 8.190 nan 0.000 0.453 150 I N 0.030 120.884 120.570 0.474 0.000 2.315 150 I HA -0.208 3.964 4.170 0.003 0.000 0.248 150 I C 2.541 178.877 176.117 0.366 0.000 1.117 150 I CA 1.556 63.154 61.300 0.498 0.000 1.404 150 I CB -0.479 37.722 38.000 0.335 0.000 1.071 150 I HN 0.310 nan 8.210 nan 0.000 0.419 151 T N 0.072 114.770 114.554 0.239 0.000 2.708 151 T HA -0.180 4.172 4.350 0.003 0.000 0.266 151 T C 1.911 176.669 174.700 0.097 0.000 1.037 151 T CA 2.106 64.293 62.100 0.146 0.000 1.146 151 T CB -0.328 68.597 68.868 0.095 0.000 0.865 151 T HN 0.356 nan 8.240 nan 0.000 0.435 152 T N 1.459 116.087 114.554 0.123 0.000 2.720 152 T HA -0.053 4.298 4.350 0.003 0.000 0.268 152 T C 1.575 176.147 174.700 -0.213 0.000 1.037 152 T CA 1.086 63.163 62.100 -0.039 0.000 1.144 152 T CB -0.570 68.320 68.868 0.037 0.000 0.864 152 T HN 0.285 nan 8.240 nan 0.000 0.444 153 F N 1.171 121.027 119.950 -0.157 0.000 2.046 153 F HA -0.106 4.422 4.527 0.002 0.000 0.297 153 F C 2.768 178.197 175.800 -0.618 0.000 1.123 153 F CA 1.548 59.344 58.000 -0.339 0.000 1.199 153 F CB -0.139 38.783 39.000 -0.129 0.000 0.972 153 F HN -0.066 nan 8.300 nan 0.000 0.474 154 R N -0.303 120.138 120.500 -0.099 0.000 2.097 154 R HA -0.233 4.108 4.340 0.003 0.000 0.236 154 R C 2.345 178.326 176.300 -0.531 0.000 1.135 154 R CA 2.441 58.352 56.100 -0.315 0.000 0.934 154 R CB -0.847 29.468 30.300 0.024 0.000 0.846 154 R HN 0.404 nan 8.270 nan 0.000 0.431 155 T N -2.582 111.804 114.554 -0.279 0.000 3.055 155 T HA 0.067 4.418 4.350 0.003 0.000 0.265 155 T C 1.315 175.834 174.700 -0.302 0.000 1.111 155 T CA 0.911 62.870 62.100 -0.235 0.000 1.118 155 T CB -0.011 68.791 68.868 -0.111 0.000 0.909 155 T HN 0.531 nan 8.240 nan 0.000 0.501 156 G N 1.510 110.053 108.800 -0.429 0.000 2.212 156 G HA2 -0.255 3.706 3.960 0.003 0.000 0.267 156 G HA3 -0.255 3.706 3.960 0.003 0.000 0.267 156 G C 0.288 174.943 174.900 -0.407 0.000 1.002 156 G CA 1.079 45.911 45.100 -0.447 0.000 0.729 156 G HN 1.347 nan 8.290 nan 0.000 0.517 157 T N -4.460 109.876 114.554 -0.364 0.000 2.916 157 T HA 0.555 4.906 4.350 0.003 0.000 0.292 157 T C 0.372 174.897 174.700 -0.292 0.000 1.055 157 T CA -0.601 61.325 62.100 -0.291 0.000 1.009 157 T CB 1.352 70.162 68.868 -0.097 0.000 1.118 157 T HN 0.296 nan 8.240 nan 0.000 0.497 158 W N 0.747 122.054 121.300 0.012 0.000 3.400 158 W HA 0.237 4.899 4.660 0.003 0.000 0.347 158 W C 0.965 177.561 176.519 0.130 0.000 1.218 158 W CA -0.590 56.800 57.345 0.076 0.000 1.837 158 W CB -0.168 29.311 29.460 0.032 0.000 1.067 158 W HN 0.750 nan 8.180 nan 0.000 0.701 159 D N 1.277 121.813 120.400 0.226 0.000 2.127 159 D HA -0.280 4.362 4.640 0.003 0.000 0.190 159 D C 2.282 178.677 176.300 0.159 0.000 1.000 159 D CA 2.234 56.330 54.000 0.160 0.000 0.839 159 D CB -0.884 39.966 40.800 0.084 0.000 0.955 159 D HN 0.164 nan 8.370 nan 0.000 0.446 160 A N -0.400 122.503 122.820 0.139 0.000 2.093 160 A HA -0.223 4.098 4.320 0.003 0.000 0.222 160 A C 1.643 179.173 177.584 -0.090 0.000 1.162 160 A CA 1.274 53.311 52.037 -0.001 0.000 0.655 160 A CB -0.886 18.065 19.000 -0.082 0.000 0.805 160 A HN 0.372 nan 8.150 nan 0.000 0.461 161 Y N -1.625 118.762 120.300 0.145 0.000 2.457 161 Y HA 0.363 4.915 4.550 0.002 0.000 0.263 161 Y C 0.992 176.937 175.900 0.075 0.000 1.164 161 Y CA 0.383 58.558 58.100 0.125 0.000 1.274 161 Y CB 0.326 38.900 38.460 0.189 0.000 1.097 161 Y HN 0.169 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.507 120.400 0.178 0.000 2.780 162 K HA 0.000 4.322 4.320 0.003 0.000 0.191 162 K CA 0.000 56.353 56.287 0.111 0.000 0.838 162 K CB 0.000 32.560 32.500 0.101 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543