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 2h4c_1_C DATA FIRST_RESID 1 DATA SEQUENCE NFFQFAEMIV KMTGXKEAVH SYAIYGcYcG WGGQGKPQDA TDRccFVHDc DATA SEQUENCE cYGTVNXDcX NXXXXXXPKM ATYSYSFENG DIVcGDXNNL cLKTVcEcDR DATA SEQUENCE AAAIcLGQNV NTYDKNYENY AIXSHcTEES EQc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.598 175.510 0.147 0.000 1.280 1 N CA 0.000 52.953 53.050 -0.162 0.000 0.885 1 N CB 0.000 38.433 38.487 -0.090 0.000 1.341 2 F N -0.961 119.092 119.950 0.171 0.000 2.202 2 F HA -0.068 4.459 4.527 0.000 0.000 0.301 2 F C 1.359 177.273 175.800 0.190 0.000 1.082 2 F CA 0.743 58.879 58.000 0.226 0.000 1.313 2 F CB -0.215 38.832 39.000 0.079 0.000 1.024 2 F HN 0.289 nan 8.300 nan 0.000 0.495 3 F N 0.986 121.104 119.950 0.281 0.000 2.095 3 F HA -0.256 4.271 4.527 0.000 0.000 0.298 3 F C 2.477 178.383 175.800 0.176 0.000 1.104 3 F CA 1.561 59.668 58.000 0.178 0.000 1.232 3 F CB -1.038 38.032 39.000 0.117 0.000 0.987 3 F HN 0.002 nan 8.300 nan 0.000 0.475 4 Q N -1.360 118.679 119.800 0.398 0.000 2.049 4 Q HA -0.174 4.166 4.340 0.000 0.000 0.198 4 Q C 2.204 178.412 176.000 0.348 0.000 0.971 4 Q CA 1.372 57.375 55.803 0.332 0.000 0.833 4 Q CB -0.637 28.241 28.738 0.233 0.000 0.896 4 Q HN 0.350 nan 8.270 nan 0.000 0.434 5 F N 1.939 122.060 119.950 0.285 0.000 2.065 5 F HA -0.247 4.280 4.527 0.000 0.000 0.298 5 F C 2.141 178.032 175.800 0.151 0.000 1.112 5 F CA 1.537 59.704 58.000 0.279 0.000 1.212 5 F CB -0.898 38.347 39.000 0.408 0.000 0.975 5 F HN 0.017 nan 8.300 nan 0.000 0.476 6 A N 0.148 122.995 122.820 0.046 0.000 1.883 6 A HA -0.222 4.098 4.320 0.000 0.000 0.217 6 A C 2.180 179.738 177.584 -0.044 0.000 1.186 6 A CA 1.789 53.744 52.037 -0.137 0.000 0.624 6 A CB -1.039 17.960 19.000 -0.001 0.000 0.822 6 A HN 0.575 nan 8.150 nan 0.000 0.444 7 E N -0.872 119.368 120.200 0.068 0.000 2.097 7 E HA -0.244 4.106 4.350 0.000 0.000 0.196 7 E C 2.144 178.705 176.600 -0.067 0.000 1.000 7 E CA 1.627 58.053 56.400 0.044 0.000 0.804 7 E CB -0.285 29.502 29.700 0.145 0.000 0.740 7 E HN 0.534 nan 8.360 nan 0.000 0.454 8 M N 0.245 119.788 119.600 -0.094 0.000 2.059 8 M HA -0.142 4.338 4.480 0.000 0.000 0.259 8 M C 2.464 178.693 176.300 -0.118 0.000 1.072 8 M CA 1.422 56.642 55.300 -0.133 0.000 1.117 8 M CB -1.185 31.406 32.600 -0.015 0.000 1.320 8 M HN 0.134 nan 8.290 nan 0.000 0.408 9 I N -0.135 120.367 120.570 -0.113 0.000 2.087 9 I HA -0.349 3.821 4.170 0.000 0.000 0.240 9 I C 2.493 178.546 176.117 -0.107 0.000 1.054 9 I CA 1.454 62.673 61.300 -0.136 0.000 1.311 9 I CB -0.727 37.105 38.000 -0.279 0.000 1.024 9 I HN 0.053 nan 8.210 nan 0.000 0.402 10 V N 0.952 120.800 119.914 -0.109 0.000 2.223 10 V HA -0.371 3.749 4.120 0.000 0.000 0.246 10 V C 2.283 178.299 176.094 -0.129 0.000 1.045 10 V CA 2.351 64.595 62.300 -0.092 0.000 1.004 10 V CB -0.755 31.027 31.823 -0.069 0.000 0.641 10 V HN 0.403 nan 8.190 nan 0.000 0.457 11 K N -0.441 119.847 120.400 -0.187 0.000 2.442 11 K HA -0.156 4.164 4.320 0.000 0.000 0.200 11 K C 1.629 177.961 176.600 -0.446 0.000 1.045 11 K CA 0.894 56.985 56.287 -0.327 0.000 0.937 11 K CB -0.231 32.005 32.500 -0.440 0.000 0.757 11 K HN 0.262 nan 8.250 nan 0.000 0.474 12 M N 0.531 119.961 119.600 -0.282 0.000 2.696 12 M HA -0.040 4.440 4.480 0.000 0.000 0.220 12 M C 0.710 176.985 176.300 -0.042 0.000 1.133 12 M CA 0.967 56.166 55.300 -0.168 0.000 1.016 12 M CB -0.846 31.709 32.600 -0.075 0.000 1.740 12 M HN 0.329 nan 8.290 nan 0.000 0.502 13 T N -3.171 111.355 114.554 -0.047 0.000 7.007 13 T HA -0.078 4.272 4.350 0.000 0.000 0.289 13 T C 0.797 175.485 174.700 -0.020 0.000 2.142 13 T CA 0.572 62.673 62.100 0.002 0.000 3.659 13 T CB -1.561 67.320 68.868 0.020 0.000 0.980 13 T HN 0.402 nan 8.240 nan 0.000 0.264 17 E N 0.027 120.206 120.200 -0.035 0.000 2.440 17 E HA -0.258 4.092 4.350 0.000 0.000 0.246 17 E C 0.022 176.598 176.600 -0.040 0.000 1.165 17 E CA 1.055 57.437 56.400 -0.031 0.000 0.726 17 E CB -1.331 28.355 29.700 -0.023 0.000 1.271 17 E HN 0.737 nan 8.360 nan 0.000 0.397 18 A N -0.134 122.655 122.820 -0.052 0.000 2.582 18 A HA 0.305 4.625 4.320 0.000 0.000 0.248 18 A C 0.857 178.416 177.584 -0.042 0.000 1.127 18 A CA 0.807 52.806 52.037 -0.062 0.000 0.822 18 A CB 0.705 19.663 19.000 -0.070 0.000 1.069 18 A HN 1.154 nan 8.150 nan 0.000 0.522 19 V N 1.125 121.017 119.914 -0.037 0.000 5.600 19 V HA 0.472 4.592 4.120 0.000 0.000 0.282 19 V C -0.757 175.382 176.094 0.076 0.000 1.052 19 V CA 1.003 63.305 62.300 0.003 0.000 1.673 19 V CB -1.228 30.590 31.823 -0.008 0.000 0.150 19 V HN 2.112 nan 8.190 nan 0.000 0.441 20 H N 1.801 120.805 119.070 -0.111 0.000 2.868 20 H HA 0.277 4.833 4.556 0.000 0.000 0.228 20 H C 0.915 176.111 175.328 -0.220 0.000 1.488 20 H CA 1.090 57.066 56.048 -0.120 0.000 1.113 20 H CB -0.470 29.228 29.762 -0.107 0.000 1.533 20 H HN 1.399 nan 8.280 nan 0.000 0.500 21 S N -2.275 113.228 115.700 -0.328 0.000 1.539 21 S HA -0.306 4.164 4.470 0.000 0.000 0.239 21 S C 0.774 174.997 174.600 -0.630 0.000 0.755 21 S CA 2.084 59.955 58.200 -0.549 0.000 1.322 21 S CB -1.570 61.118 63.200 -0.853 0.000 1.628 21 S HN 0.544 nan 8.310 nan 0.000 0.515 22 Y N 1.308 121.544 120.300 -0.107 0.000 2.507 22 Y HA 0.674 5.224 4.550 0.000 0.000 0.254 22 Y C 1.833 177.711 175.900 -0.036 0.000 1.171 22 Y CA 0.263 58.328 58.100 -0.058 0.000 1.238 22 Y CB -0.389 38.014 38.460 -0.095 0.000 1.148 22 Y HN 0.435 nan 8.280 nan 0.000 0.525 23 A N 0.488 123.295 122.820 -0.023 0.000 2.024 23 A HA 0.013 4.333 4.320 0.000 0.000 0.220 23 A C 0.699 178.337 177.584 0.089 0.000 1.164 23 A CA 1.398 53.434 52.037 -0.003 0.000 0.643 23 A CB -0.436 18.488 19.000 -0.127 0.000 0.806 23 A HN 0.345 nan 8.150 nan 0.000 0.451 24 I N -2.749 117.878 120.570 0.095 0.000 2.675 24 I HA 0.380 4.550 4.170 0.000 0.000 0.284 24 I C -1.334 174.955 176.117 0.286 0.000 1.285 24 I CA -0.435 60.966 61.300 0.168 0.000 1.079 24 I CB 1.709 39.757 38.000 0.079 0.000 1.318 24 I HN 0.179 nan 8.210 nan 0.000 0.439 25 Y N 4.979 125.372 120.300 0.155 0.000 2.573 25 Y HA 0.581 5.131 4.550 0.000 0.000 0.328 25 Y C 0.381 176.373 175.900 0.154 0.000 1.170 25 Y CA 0.514 58.700 58.100 0.144 0.000 1.078 25 Y CB 1.693 40.242 38.460 0.150 0.000 1.341 25 Y HN 0.857 nan 8.280 nan 0.000 0.459 26 G N 1.829 110.362 108.800 -0.446 0.000 2.598 26 G HA2 -0.313 3.648 3.960 0.000 0.000 0.269 26 G HA3 -0.313 3.648 3.960 0.000 0.000 0.269 26 G C 0.672 175.675 174.900 0.171 0.000 1.289 26 G CA 0.081 44.996 45.100 -0.308 0.000 0.926 26 G HN 1.184 nan 8.290 nan 0.000 0.567 27 c N -1.478 117.158 118.600 0.061 0.000 2.735 27 c HA 0.432 5.002 4.570 0.000 0.000 0.271 27 c C 1.573 175.496 174.090 -0.279 0.000 1.281 27 c CA 1.131 57.408 56.329 -0.086 0.000 1.719 27 c CB -0.932 41.518 42.510 -0.100 0.000 2.024 27 c HN 0.489 nan 8.230 nan 0.000 0.566 28 Y N -2.287 118.055 120.300 0.070 0.000 2.610 28 Y HA 0.242 4.792 4.550 0.000 0.000 0.254 28 Y C 1.184 177.151 175.900 0.111 0.000 1.110 28 Y CA -0.286 57.880 58.100 0.110 0.000 1.238 28 Y CB 0.042 38.616 38.460 0.190 0.000 1.322 28 Y HN 0.101 nan 8.280 nan 0.000 0.547 29 c N 1.984 120.735 118.600 0.251 0.000 2.687 29 c HA 0.763 5.333 4.570 0.000 0.000 0.490 29 c C 1.202 175.432 174.090 0.233 0.000 1.265 29 c CA 0.331 56.810 56.329 0.251 0.000 1.569 29 c CB -1.631 41.117 42.510 0.397 0.000 2.080 29 c HN 0.816 nan 8.230 nan 0.000 0.618 30 G N -0.032 108.865 108.800 0.161 0.000 2.347 30 G HA2 0.019 3.979 3.960 0.000 0.000 0.224 30 G HA3 0.019 3.979 3.960 0.000 0.000 0.224 30 G C -1.366 173.637 174.900 0.173 0.000 1.318 30 G CA -0.735 44.479 45.100 0.191 0.000 1.016 30 G HN 0.226 nan 8.290 nan 0.000 0.469 31 W N 3.053 124.344 121.300 -0.014 0.000 1.830 31 W HA 0.521 5.181 4.660 0.000 0.000 0.461 31 W C 1.081 177.567 176.519 -0.055 0.000 0.613 31 W CA 0.571 57.901 57.345 -0.025 0.000 2.422 31 W CB 0.032 29.479 29.460 -0.021 0.000 1.059 31 W HN 0.830 nan 8.180 nan 0.000 0.479 32 G N -0.695 108.133 108.800 0.047 0.000 3.345 32 G HA2 0.540 4.501 3.960 0.000 0.000 0.202 32 G HA3 0.540 4.501 3.960 0.000 0.000 0.202 32 G C 0.865 175.662 174.900 -0.171 0.000 1.740 32 G CA 0.110 45.156 45.100 -0.090 0.000 0.806 32 G HN 0.462 nan 8.290 nan 0.000 0.718 33 G N -1.470 107.106 108.800 -0.373 0.000 2.227 33 G HA2 -0.005 3.955 3.960 0.000 0.000 0.168 33 G HA3 -0.005 3.955 3.960 0.000 0.000 0.168 33 G C 0.128 174.778 174.900 -0.417 0.000 1.006 33 G CA 0.686 45.584 45.100 -0.337 0.000 0.684 33 G HN 1.129 nan 8.290 nan 0.000 0.489 34 Q N -0.702 118.763 119.800 -0.558 0.000 2.456 34 Q HA 0.690 5.030 4.340 0.000 0.000 0.284 34 Q C 0.308 176.126 176.000 -0.304 0.000 1.061 34 Q CA -0.413 55.212 55.803 -0.298 0.000 0.799 34 Q CB 2.510 31.157 28.738 -0.152 0.000 1.445 34 Q HN 1.868 nan 8.270 nan 0.000 0.411 35 G N 1.113 109.893 108.800 -0.033 0.000 2.526 35 G HA2 -0.090 3.870 3.960 0.000 0.000 0.250 35 G HA3 -0.090 3.870 3.960 0.000 0.000 0.250 35 G C -1.562 173.450 174.900 0.186 0.000 1.289 35 G CA -0.577 44.523 45.100 -0.001 0.000 0.947 35 G HN 0.636 nan 8.290 nan 0.000 0.517 36 K N 0.756 121.192 120.400 0.061 0.000 2.203 36 K HA 0.644 4.964 4.320 0.000 0.000 0.251 36 K C -2.643 173.936 176.600 -0.034 0.000 0.944 36 K CA -1.848 54.397 56.287 -0.071 0.000 0.829 36 K CB 1.607 34.025 32.500 -0.137 0.000 1.125 36 K HN 0.299 nan 8.250 nan 0.000 0.430 37 P HA -0.086 nan 4.420 nan 0.000 0.250 37 P C 0.088 177.321 177.300 -0.112 0.000 1.161 37 P CA 0.312 63.369 63.100 -0.071 0.000 0.863 37 P CB 0.364 31.970 31.700 -0.156 0.000 0.827 38 Q N 1.742 121.441 119.800 -0.168 0.000 2.217 38 Q HA -0.175 4.165 4.340 0.000 0.000 0.209 38 Q C 0.804 176.634 176.000 -0.283 0.000 0.988 38 Q CA 1.760 57.379 55.803 -0.306 0.000 0.878 38 Q CB -0.294 28.005 28.738 -0.732 0.000 0.909 38 Q HN 0.633 nan 8.270 nan 0.000 0.424 39 D N -4.107 116.154 120.400 -0.232 0.000 2.665 39 D HA 0.272 4.912 4.640 0.000 0.000 0.287 39 D C 0.350 176.648 176.300 -0.003 0.000 1.266 39 D CA 0.158 54.111 54.000 -0.078 0.000 0.830 39 D CB 0.221 41.007 40.800 -0.024 0.000 1.356 39 D HN -0.148 nan 8.370 nan 0.000 0.437 40 A N 0.434 123.281 122.820 0.044 0.000 1.903 40 A HA -0.207 4.113 4.320 0.000 0.000 0.219 40 A C 1.962 179.594 177.584 0.079 0.000 1.191 40 A CA 3.189 55.261 52.037 0.058 0.000 0.638 40 A CB -1.442 17.601 19.000 0.072 0.000 0.823 40 A HN 0.707 nan 8.150 nan 0.000 0.451 41 T N -0.536 114.097 114.554 0.133 0.000 2.652 41 T HA -0.163 4.187 4.350 0.000 0.000 0.267 41 T C 1.630 176.427 174.700 0.163 0.000 1.039 41 T CA 1.713 63.916 62.100 0.172 0.000 1.153 41 T CB -0.474 68.596 68.868 0.336 0.000 0.863 41 T HN 0.610 nan 8.240 nan 0.000 0.428 42 D N 0.344 120.844 120.400 0.167 0.000 2.371 42 D HA -0.006 4.634 4.640 0.000 0.000 0.221 42 D C 2.005 178.374 176.300 0.116 0.000 0.986 42 D CA 0.444 54.524 54.000 0.134 0.000 0.899 42 D CB -0.030 40.752 40.800 -0.029 0.000 0.902 42 D HN 0.211 nan 8.370 nan 0.000 0.530 43 R N -1.206 119.337 120.500 0.072 0.000 2.312 43 R HA 0.167 4.507 4.340 0.000 0.000 0.205 43 R C 1.448 177.810 176.300 0.104 0.000 0.904 43 R CA 0.036 56.179 56.100 0.072 0.000 1.052 43 R CB -0.038 30.273 30.300 0.019 0.000 1.014 43 R HN 0.217 nan 8.270 nan 0.000 0.503 44 c N -0.709 117.934 118.600 0.072 0.000 2.500 44 c HA -0.043 4.527 4.570 0.000 0.000 0.279 44 c C 2.560 176.678 174.090 0.047 0.000 1.288 44 c CA 0.331 56.682 56.329 0.037 0.000 1.710 44 c CB -0.473 42.022 42.510 -0.025 0.000 2.052 44 c HN 0.652 nan 8.230 nan 0.000 0.488 45 c N 0.114 118.750 118.600 0.060 0.000 2.457 45 c HA -0.069 4.501 4.570 0.000 0.000 0.278 45 c C 2.385 176.541 174.090 0.109 0.000 1.309 45 c CA 0.453 56.825 56.329 0.073 0.000 1.735 45 c CB -1.797 40.778 42.510 0.109 0.000 1.992 45 c HN 0.670 nan 8.230 nan 0.000 0.493 46 F N 2.420 122.349 119.950 -0.035 0.000 2.095 46 F HA -0.158 4.369 4.527 0.000 0.000 0.298 46 F C 2.189 177.876 175.800 -0.189 0.000 1.104 46 F CA 1.742 59.581 58.000 -0.268 0.000 1.232 46 F CB -0.657 37.990 39.000 -0.587 0.000 0.987 46 F HN 0.053 nan 8.300 nan 0.000 0.475 47 V N 0.589 120.331 119.914 -0.286 0.000 2.233 47 V HA -0.378 3.742 4.120 0.000 0.000 0.247 47 V C 2.604 178.487 176.094 -0.351 0.000 1.050 47 V CA 2.449 64.540 62.300 -0.349 0.000 1.010 47 V CB -1.176 30.587 31.823 -0.100 0.000 0.637 47 V HN 0.497 nan 8.190 nan 0.000 0.444 48 H N 0.094 118.966 119.070 -0.329 0.000 2.426 48 H HA -0.188 4.368 4.556 0.000 0.000 0.298 48 H C 1.779 176.826 175.328 -0.469 0.000 1.107 48 H CA 1.934 57.719 56.048 -0.439 0.000 1.298 48 H CB -0.105 29.411 29.762 -0.410 0.000 1.377 48 H HN 0.446 nan 8.280 nan 0.000 0.519 49 D N -1.347 118.931 120.400 -0.204 0.000 2.363 49 D HA 0.002 4.642 4.640 0.000 0.000 0.226 49 D C 0.709 176.869 176.300 -0.234 0.000 1.020 49 D CA 0.297 54.220 54.000 -0.129 0.000 0.892 49 D CB -0.047 40.755 40.800 0.002 0.000 0.900 49 D HN 0.203 nan 8.370 nan 0.000 0.531 50 c N -0.945 117.430 118.600 -0.374 0.000 3.489 50 c HA 0.240 4.810 4.570 0.000 0.000 0.264 50 c C 1.710 175.654 174.090 -0.243 0.000 2.026 50 c CA -0.723 55.407 56.329 -0.332 0.000 1.705 50 c CB -0.835 41.346 42.510 -0.548 0.000 3.389 50 c HN 0.493 nan 8.230 nan 0.000 0.459 51 c N -1.355 117.106 118.600 -0.232 0.000 3.123 51 c HA 0.267 4.837 4.570 0.000 0.000 0.399 51 c C 2.000 176.052 174.090 -0.063 0.000 1.320 51 c CA 0.457 56.667 56.329 -0.198 0.000 1.949 51 c CB -0.888 41.423 42.510 -0.332 0.000 2.692 51 c HN 0.709 nan 8.230 nan 0.000 0.623 52 Y N 0.880 121.047 120.300 -0.221 0.000 2.176 52 Y HA 0.058 4.608 4.550 0.000 0.000 0.291 52 Y C 2.654 178.488 175.900 -0.111 0.000 1.122 52 Y CA 0.876 58.880 58.100 -0.161 0.000 1.128 52 Y CB -0.462 37.934 38.460 -0.107 0.000 1.005 52 Y HN 0.414 nan 8.280 nan 0.000 0.509 53 G N -0.607 108.241 108.800 0.080 0.000 2.537 53 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 53 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 53 G C 1.481 176.372 174.900 -0.015 0.000 1.111 53 G CA 1.662 46.770 45.100 0.013 0.000 0.748 53 G HN 0.486 nan 8.290 nan 0.000 0.564 54 T N -2.161 112.381 114.554 -0.021 0.000 3.037 54 T HA 0.279 4.629 4.350 0.000 0.000 0.251 54 T C 1.027 175.708 174.700 -0.031 0.000 1.079 54 T CA -0.030 62.051 62.100 -0.031 0.000 1.067 54 T CB 0.027 68.870 68.868 -0.042 0.000 0.948 54 T HN -0.047 nan 8.240 nan 0.000 0.496 55 V N 3.308 123.203 119.914 -0.031 0.000 2.928 55 V HA 0.184 4.304 4.120 0.000 0.000 0.307 55 V C 0.379 176.446 176.094 -0.045 0.000 1.105 55 V CA -0.155 62.119 62.300 -0.042 0.000 1.223 55 V CB 0.051 31.834 31.823 -0.067 0.000 0.930 55 V HN 0.537 nan 8.190 nan 0.000 0.499 69 K N 0.144 120.245 120.400 -0.499 0.000 2.025 69 K HA -0.002 4.318 4.320 0.000 0.000 0.207 69 K C 1.690 178.071 176.600 -0.365 0.000 1.049 69 K CA 1.514 57.494 56.287 -0.510 0.000 0.933 69 K CB -0.123 32.157 32.500 -0.368 0.000 0.714 69 K HN 0.175 nan 8.250 nan 0.000 0.438 70 M N 0.671 120.122 119.600 -0.248 0.000 2.248 70 M HA 0.098 4.578 4.480 0.000 0.000 0.265 70 M C 1.142 177.347 176.300 -0.158 0.000 1.079 70 M CA 0.378 55.578 55.300 -0.167 0.000 1.150 70 M CB -1.139 31.391 32.600 -0.118 0.000 1.366 70 M HN -0.084 nan 8.290 nan 0.000 0.433 71 A N 1.837 124.555 122.820 -0.169 0.000 2.615 71 A HA 0.087 4.407 4.320 0.000 0.000 0.240 71 A C 0.157 177.635 177.584 -0.177 0.000 1.003 71 A CA 0.895 52.852 52.037 -0.134 0.000 0.778 71 A CB -0.481 18.449 19.000 -0.117 0.000 0.907 71 A HN 0.505 nan 8.150 nan 0.000 0.507 72 T N 4.094 118.571 114.554 -0.129 0.000 3.401 72 T HA 0.436 4.786 4.350 0.000 0.000 0.341 72 T C -0.036 174.616 174.700 -0.078 0.000 1.674 72 T CA -0.222 61.776 62.100 -0.170 0.000 1.600 72 T CB -0.574 68.246 68.868 -0.080 0.000 0.974 72 T HN 0.602 nan 8.240 nan 0.000 0.672 73 Y N 0.675 121.027 120.300 0.087 0.000 2.183 73 Y HA 0.615 5.165 4.550 0.000 0.000 0.380 73 Y C 0.512 176.494 175.900 0.136 0.000 1.308 73 Y CA -1.633 56.529 58.100 0.104 0.000 1.813 73 Y CB -0.166 38.367 38.460 0.122 0.000 1.584 73 Y HN 0.346 nan 8.280 nan 0.000 0.665 74 S N -0.581 115.428 115.700 0.514 0.000 2.540 74 S HA 0.728 5.198 4.470 0.000 0.000 0.275 74 S C -1.497 173.257 174.600 0.257 0.000 1.123 74 S CA -0.702 57.659 58.200 0.268 0.000 0.907 74 S CB 1.408 64.658 63.200 0.082 0.000 1.081 74 S HN 1.029 nan 8.310 nan 0.000 0.476 75 Y N -1.086 119.321 120.300 0.178 0.000 2.889 75 Y HA 0.913 5.463 4.550 0.000 0.000 0.317 75 Y C -0.876 175.094 175.900 0.115 0.000 1.414 75 Y CA -1.396 56.772 58.100 0.113 0.000 1.091 75 Y CB 0.929 39.453 38.460 0.106 0.000 1.358 75 Y HN 0.675 nan 8.280 nan 0.000 0.487 76 S N 0.684 116.569 115.700 0.308 0.000 2.616 76 S HA 0.221 4.691 4.470 0.000 0.000 0.276 76 S C -2.003 172.799 174.600 0.336 0.000 1.159 76 S CA -0.632 57.706 58.200 0.231 0.000 1.000 76 S CB 0.675 63.933 63.200 0.096 0.000 1.117 76 S HN 0.657 nan 8.310 nan 0.000 0.464 77 F N 4.026 124.098 119.950 0.204 0.000 2.613 77 F HA 0.293 4.820 4.527 0.000 0.000 0.341 77 F C 1.208 177.060 175.800 0.086 0.000 1.288 77 F CA -0.675 57.410 58.000 0.141 0.000 1.103 77 F CB -0.344 38.739 39.000 0.138 0.000 1.423 77 F HN 0.761 nan 8.300 nan 0.000 0.651 78 E N 3.718 123.867 120.200 -0.084 0.000 2.557 78 E HA -0.168 4.182 4.350 0.000 0.000 0.342 78 E C 0.607 176.967 176.600 -0.400 0.000 0.840 78 E CA 1.683 57.979 56.400 -0.173 0.000 1.962 78 E CB -0.087 29.553 29.700 -0.099 0.000 0.849 78 E HN 0.782 nan 8.360 nan 0.000 0.579 79 N N -2.064 116.414 118.700 -0.370 0.000 2.592 79 N HA 0.291 5.031 4.740 0.000 0.000 0.290 79 N C 0.294 175.422 175.510 -0.637 0.000 1.364 79 N CA -0.052 52.769 53.050 -0.382 0.000 0.878 79 N CB 0.011 38.386 38.487 -0.187 0.000 1.104 79 N HN 0.319 nan 8.380 nan 0.000 0.485 80 G N -0.120 108.494 108.800 -0.311 0.000 3.356 80 G HA2 0.020 3.980 3.960 0.000 0.000 0.239 80 G HA3 0.020 3.980 3.960 0.000 0.000 0.239 80 G C -0.817 174.068 174.900 -0.025 0.000 1.252 80 G CA 0.466 45.491 45.100 -0.125 0.000 1.611 80 G HN 0.431 nan 8.290 nan 0.000 0.580 81 D N -0.406 119.892 120.400 -0.171 0.000 2.857 81 D HA 0.429 5.069 4.640 0.000 0.000 0.227 81 D C -0.019 176.296 176.300 0.026 0.000 1.192 81 D CA -0.676 53.318 54.000 -0.009 0.000 0.857 81 D CB 1.704 42.479 40.800 -0.041 0.000 1.645 81 D HN -0.007 nan 8.370 nan 0.000 0.482 82 I N 0.882 121.574 120.570 0.203 0.000 3.204 82 I HA 0.734 4.904 4.170 0.000 0.000 0.313 82 I C -0.154 176.048 176.117 0.142 0.000 1.082 82 I CA -1.109 60.359 61.300 0.279 0.000 1.033 82 I CB 1.635 39.800 38.000 0.275 0.000 1.304 82 I HN 0.162 nan 8.210 nan 0.000 0.536 83 V N 0.038 120.045 119.914 0.156 0.000 3.147 83 V HA 0.259 4.379 4.120 0.000 0.000 0.299 83 V C -1.341 174.820 176.094 0.111 0.000 1.302 83 V CA -0.749 61.610 62.300 0.098 0.000 1.015 83 V CB 1.857 33.725 31.823 0.074 0.000 1.086 83 V HN 0.831 nan 8.190 nan 0.000 0.437 84 c N 2.095 120.730 118.600 0.058 0.000 2.301 84 c HA 0.573 5.143 4.570 0.000 0.000 0.313 84 c C 1.483 175.599 174.090 0.043 0.000 1.121 84 c CA 0.076 56.432 56.329 0.045 0.000 1.507 84 c CB -0.036 42.462 42.510 -0.020 0.000 1.975 84 c HN 1.186 nan 8.230 nan 0.000 0.425 85 G N 1.139 109.974 108.800 0.058 0.000 2.920 85 G HA2 -0.051 3.909 3.960 0.000 0.000 0.208 85 G HA3 -0.051 3.909 3.960 0.000 0.000 0.208 85 G C 0.572 175.496 174.900 0.040 0.000 1.159 85 G CA 0.221 45.344 45.100 0.039 0.000 0.784 85 G HN 0.771 nan 8.290 nan 0.000 0.535 89 N N 1.685 120.400 118.700 0.024 0.000 2.521 89 N HA 0.177 4.917 4.740 0.000 0.000 0.269 89 N C 0.276 175.797 175.510 0.017 0.000 1.079 89 N CA -0.461 52.602 53.050 0.021 0.000 0.980 89 N CB 1.733 40.238 38.487 0.031 0.000 1.667 89 N HN 0.168 nan 8.380 nan 0.000 0.498 90 L N 1.627 122.854 121.223 0.007 0.000 1.955 90 L HA -0.162 4.178 4.340 0.000 0.000 0.213 90 L C 2.269 179.139 176.870 -0.001 0.000 1.072 90 L CA 1.904 56.744 54.840 0.000 0.000 0.755 90 L CB -0.196 41.860 42.059 -0.005 0.000 0.888 90 L HN 0.733 nan 8.230 nan 0.000 0.432 91 c N -0.248 118.350 118.600 -0.003 0.000 2.448 91 c HA -0.049 4.521 4.570 0.000 0.000 0.280 91 c C 2.641 176.735 174.090 0.006 0.000 1.398 91 c CA 0.101 56.424 56.329 -0.011 0.000 1.774 91 c CB -0.958 41.538 42.510 -0.024 0.000 1.888 91 c HN 0.479 nan 8.230 nan 0.000 0.519 92 L N 1.475 122.718 121.223 0.034 0.000 2.007 92 L HA -0.103 4.237 4.340 0.000 0.000 0.205 92 L C 2.803 179.732 176.870 0.099 0.000 1.073 92 L CA 2.030 56.927 54.840 0.094 0.000 0.744 92 L CB -0.902 41.227 42.059 0.115 0.000 0.898 92 L HN 0.391 nan 8.230 nan 0.000 0.435 93 K N 0.454 120.883 120.400 0.049 0.000 2.059 93 K HA -0.250 4.070 4.320 0.000 0.000 0.212 93 K C 1.877 178.458 176.600 -0.031 0.000 1.050 93 K CA 2.259 58.546 56.287 -0.000 0.000 0.927 93 K CB -1.278 31.221 32.500 -0.002 0.000 0.714 93 K HN 0.417 nan 8.250 nan 0.000 0.447 94 T N -0.897 113.648 114.554 -0.016 0.000 2.822 94 T HA -0.109 4.241 4.350 0.000 0.000 0.270 94 T C 2.004 176.688 174.700 -0.026 0.000 1.064 94 T CA 1.420 63.503 62.100 -0.029 0.000 1.131 94 T CB -0.556 68.297 68.868 -0.025 0.000 0.858 94 T HN 0.119 nan 8.240 nan 0.000 0.483 95 V N 0.518 120.442 119.914 0.016 0.000 2.446 95 V HA -0.046 4.074 4.120 0.000 0.000 0.244 95 V C 3.038 179.115 176.094 -0.028 0.000 1.039 95 V CA 1.099 63.456 62.300 0.096 0.000 1.045 95 V CB -0.782 31.157 31.823 0.193 0.000 0.681 95 V HN 0.762 nan 8.190 nan 0.000 0.459 96 c N 0.282 118.711 118.600 -0.285 0.000 2.422 96 c HA -0.119 4.451 4.570 0.000 0.000 0.286 96 c C 2.566 176.455 174.090 -0.335 0.000 1.412 96 c CA 1.417 57.270 56.329 -0.794 0.000 1.786 96 c CB -0.736 41.361 42.510 -0.688 0.000 1.835 96 c HN 0.627 nan 8.230 nan 0.000 0.533 97 E N -0.015 120.077 120.200 -0.180 0.000 2.022 97 E HA -0.039 4.311 4.350 0.000 0.000 0.190 97 E C 2.269 178.791 176.600 -0.130 0.000 0.973 97 E CA 1.837 58.165 56.400 -0.120 0.000 0.816 97 E CB -0.795 28.854 29.700 -0.087 0.000 0.781 97 E HN 0.667 nan 8.360 nan 0.000 0.456 98 c N 1.373 119.870 118.600 -0.171 0.000 2.367 98 c HA -0.197 4.373 4.570 0.000 0.000 0.276 98 c C 2.180 176.098 174.090 -0.287 0.000 1.195 98 c CA 1.328 57.455 56.329 -0.336 0.000 1.756 98 c CB -1.191 40.974 42.510 -0.574 0.000 2.046 98 c HN 0.512 nan 8.230 nan 0.000 0.453 99 D N -0.214 120.082 120.400 -0.174 0.000 2.228 99 D HA -0.147 4.493 4.640 0.000 0.000 0.203 99 D C 2.224 178.595 176.300 0.118 0.000 0.988 99 D CA 1.098 55.133 54.000 0.058 0.000 0.864 99 D CB -0.464 40.449 40.800 0.189 0.000 0.928 99 D HN 0.598 nan 8.370 nan 0.000 0.469 100 R N 0.431 120.924 120.500 -0.010 0.000 2.093 100 R HA 0.092 4.432 4.340 0.000 0.000 0.224 100 R C 1.862 178.179 176.300 0.029 0.000 1.101 100 R CA 1.179 57.282 56.100 0.004 0.000 0.979 100 R CB -0.063 30.215 30.300 -0.036 0.000 0.877 100 R HN 0.081 nan 8.270 nan 0.000 0.441 101 A N 0.091 122.911 122.820 -0.001 0.000 2.167 101 A HA 0.167 4.487 4.320 0.000 0.000 0.214 101 A C 2.027 179.641 177.584 0.050 0.000 1.151 101 A CA 1.053 53.093 52.037 0.004 0.000 0.735 101 A CB -0.238 18.736 19.000 -0.043 0.000 0.802 101 A HN 0.528 nan 8.150 nan 0.000 0.467 102 A N -0.359 122.537 122.820 0.127 0.000 1.924 102 A HA 0.441 4.761 4.320 0.000 0.000 0.211 102 A C 2.385 180.054 177.584 0.142 0.000 1.198 102 A CA 1.180 53.335 52.037 0.197 0.000 0.657 102 A CB -0.902 18.364 19.000 0.443 0.000 0.852 102 A HN 0.903 nan 8.150 nan 0.000 0.454 103 A N 0.125 123.049 122.820 0.173 0.000 1.978 103 A HA -0.102 4.218 4.320 0.000 0.000 0.220 103 A C 2.039 179.651 177.584 0.047 0.000 1.170 103 A CA 1.634 53.719 52.037 0.081 0.000 0.636 103 A CB -0.595 18.446 19.000 0.069 0.000 0.810 103 A HN 0.512 nan 8.150 nan 0.000 0.448 104 I N -1.710 118.894 120.570 0.057 0.000 2.339 104 I HA -0.194 3.976 4.170 0.000 0.000 0.245 104 I C 2.640 178.779 176.117 0.036 0.000 1.096 104 I CA 0.781 62.111 61.300 0.048 0.000 1.408 104 I CB -0.552 37.476 38.000 0.048 0.000 1.092 104 I HN 0.525 nan 8.210 nan 0.000 0.423 105 c N 1.645 120.265 118.600 0.033 0.000 2.396 105 c HA -0.213 4.357 4.570 0.000 0.000 0.281 105 c C 2.827 176.922 174.090 0.007 0.000 1.208 105 c CA 1.212 57.554 56.329 0.022 0.000 1.754 105 c CB -1.055 41.468 42.510 0.021 0.000 2.044 105 c HN 0.385 nan 8.230 nan 0.000 0.449 106 L N 0.722 121.923 121.223 -0.036 0.000 1.997 106 L HA -0.129 4.211 4.340 0.000 0.000 0.216 106 L C 2.820 179.699 176.870 0.016 0.000 1.074 106 L CA 2.099 56.885 54.840 -0.089 0.000 0.763 106 L CB -1.358 40.553 42.059 -0.248 0.000 0.890 106 L HN 0.663 nan 8.230 nan 0.000 0.434 107 G N -0.978 107.834 108.800 0.021 0.000 2.459 107 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 107 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 107 G C 1.321 176.247 174.900 0.044 0.000 1.183 107 G CA 0.314 45.435 45.100 0.035 0.000 0.776 107 G HN 0.448 nan 8.290 nan 0.000 0.552 108 Q N 0.510 120.336 119.800 0.042 0.000 2.491 108 Q HA 0.059 4.399 4.340 0.000 0.000 0.214 108 Q C 0.383 176.417 176.000 0.056 0.000 0.970 108 Q CA 0.252 56.083 55.803 0.045 0.000 0.960 108 Q CB 0.066 28.828 28.738 0.040 0.000 0.996 108 Q HN 0.470 nan 8.270 nan 0.000 0.524 109 N N -0.163 118.580 118.700 0.072 0.000 2.387 109 N HA 0.039 4.779 4.740 0.000 0.000 0.259 109 N C 0.786 176.387 175.510 0.152 0.000 1.369 109 N CA 0.241 53.350 53.050 0.099 0.000 0.867 109 N CB 1.540 40.084 38.487 0.094 0.000 1.341 109 N HN 0.052 nan 8.380 nan 0.000 0.495 110 V N -1.577 118.414 119.914 0.129 0.000 3.541 110 V HA 0.020 4.140 4.120 0.000 0.000 0.267 110 V C 1.892 178.069 176.094 0.140 0.000 1.213 110 V CA 0.466 62.854 62.300 0.147 0.000 1.149 110 V CB -0.478 31.358 31.823 0.022 0.000 0.822 110 V HN 0.213 nan 8.190 nan 0.000 0.462 111 N N 2.739 121.506 118.700 0.110 0.000 2.171 111 N HA -0.162 4.578 4.740 0.000 0.000 0.184 111 N C 1.737 177.321 175.510 0.123 0.000 1.021 111 N CA 2.029 55.135 53.050 0.092 0.000 0.854 111 N CB -0.827 37.700 38.487 0.067 0.000 0.994 111 N HN 0.679 nan 8.380 nan 0.000 0.426 112 T N -3.373 111.267 114.554 0.142 0.000 3.107 112 T HA -0.014 4.336 4.350 0.000 0.000 0.249 112 T C 0.501 175.330 174.700 0.214 0.000 1.096 112 T CA -0.627 61.562 62.100 0.148 0.000 1.012 112 T CB -0.930 68.011 68.868 0.121 0.000 0.977 112 T HN 0.227 nan 8.240 nan 0.000 0.527 113 Y N 3.473 123.843 120.300 0.117 0.000 2.815 113 Y HA 0.205 4.755 4.550 0.000 0.000 0.346 113 Y C 0.245 176.258 175.900 0.187 0.000 1.267 113 Y CA -0.874 57.319 58.100 0.155 0.000 1.604 113 Y CB -0.383 38.112 38.460 0.058 0.000 1.218 113 Y HN 0.118 nan 8.280 nan 0.000 0.527 114 D N 4.964 125.391 120.400 0.044 0.000 2.348 114 D HA 0.133 4.773 4.640 0.000 0.000 0.249 114 D C 0.354 176.610 176.300 -0.073 0.000 1.110 114 D CA -0.179 53.840 54.000 0.033 0.000 0.967 114 D CB 1.670 42.471 40.800 0.002 0.000 1.139 114 D HN 0.731 nan 8.370 nan 0.000 0.466 115 K N 0.727 121.133 120.400 0.010 0.000 2.230 115 K HA 0.016 4.336 4.320 0.000 0.000 0.219 115 K C 1.394 178.015 176.600 0.035 0.000 1.033 115 K CA -0.044 56.307 56.287 0.108 0.000 0.937 115 K CB -0.074 32.503 32.500 0.128 0.000 1.018 115 K HN 0.176 nan 8.250 nan 0.000 0.463 116 N N 0.385 119.036 118.700 -0.083 0.000 2.567 116 N HA -0.199 4.541 4.740 0.000 0.000 0.198 116 N C 0.666 176.043 175.510 -0.220 0.000 1.054 116 N CA 0.984 53.956 53.050 -0.130 0.000 0.924 116 N CB -0.187 38.196 38.487 -0.172 0.000 0.945 116 N HN 0.264 nan 8.380 nan 0.000 0.452 117 Y N 1.032 121.112 120.300 -0.367 0.000 2.578 117 Y HA 0.107 4.657 4.550 0.000 0.000 0.297 117 Y C 0.787 176.311 175.900 -0.627 0.000 1.176 117 Y CA -0.212 57.373 58.100 -0.858 0.000 1.315 117 Y CB -0.427 37.292 38.460 -1.235 0.000 1.031 117 Y HN 0.149 nan 8.280 nan 0.000 0.524 118 E N 0.091 120.307 120.200 0.027 0.000 2.369 118 E HA 0.006 4.356 4.350 0.000 0.000 0.255 118 E C 0.212 176.930 176.600 0.196 0.000 1.172 118 E CA -0.629 55.898 56.400 0.211 0.000 0.932 118 E CB 0.197 30.025 29.700 0.214 0.000 1.040 118 E HN 0.129 nan 8.360 nan 0.000 0.454 119 N N 1.203 120.017 118.700 0.188 0.000 2.782 119 N HA -0.249 4.491 4.740 0.000 0.000 0.274 119 N C -1.115 174.524 175.510 0.216 0.000 0.962 119 N CA 1.184 54.325 53.050 0.152 0.000 0.848 119 N CB -1.320 37.211 38.487 0.074 0.000 0.923 119 N HN 0.397 nan 8.380 nan 0.000 0.575 120 Y N -2.430 117.886 120.300 0.027 0.000 2.570 120 Y HA 0.659 5.209 4.550 0.000 0.000 0.345 120 Y C 0.026 175.953 175.900 0.045 0.000 1.014 120 Y CA -0.836 57.287 58.100 0.037 0.000 1.063 120 Y CB 1.501 39.996 38.460 0.058 0.000 1.272 120 Y HN 0.245 nan 8.280 nan 0.000 0.477 121 A N 3.330 125.989 122.820 -0.269 0.000 3.033 121 A HA -0.038 4.282 4.320 0.000 0.000 0.262 121 A C -0.835 176.668 177.584 -0.135 0.000 1.301 121 A CA -0.063 51.798 52.037 -0.293 0.000 0.727 121 A CB -2.402 16.226 19.000 -0.621 0.000 1.094 121 A HN 0.821 nan 8.150 nan 0.000 0.374 125 H N -0.983 118.003 119.070 -0.141 0.000 2.935 125 H HA 0.500 5.056 4.556 0.000 0.000 0.297 125 H C 0.026 175.244 175.328 -0.184 0.000 1.423 125 H CA 0.299 56.258 56.048 -0.148 0.000 1.161 125 H CB 0.385 30.055 29.762 -0.154 0.000 1.841 125 H HN 0.490 nan 8.280 nan 0.000 0.506 126 c N 0.376 118.156 118.600 -1.367 0.000 4.761 126 c HA -0.153 4.417 4.570 0.000 0.000 0.250 126 c C 1.135 175.008 174.090 -0.363 0.000 1.232 126 c CA 1.413 57.187 56.329 -0.925 0.000 1.596 126 c CB -2.643 39.477 42.510 -0.650 0.000 1.604 126 c HN 0.964 nan 8.230 nan 0.000 0.685 127 T N -1.001 113.434 114.554 -0.199 0.000 2.924 127 T HA 0.472 4.822 4.350 0.000 0.000 0.301 127 T C 0.966 175.649 174.700 -0.028 0.000 1.120 127 T CA 1.261 63.311 62.100 -0.085 0.000 0.940 127 T CB 0.561 69.404 68.868 -0.041 0.000 1.591 127 T HN 0.648 nan 8.240 nan 0.000 0.578 128 E N -0.942 119.253 120.200 -0.008 0.000 4.028 128 E HA -0.235 4.115 4.350 0.000 0.000 0.343 128 E C 0.552 177.157 176.600 0.008 0.000 0.700 128 E CA 1.239 57.644 56.400 0.008 0.000 1.288 128 E CB -1.068 28.646 29.700 0.025 0.000 1.677 128 E HN 0.784 nan 8.360 nan 0.000 0.424 129 E N -1.345 118.858 120.200 0.005 0.000 2.967 129 E HA 0.208 4.558 4.350 0.000 0.000 0.287 129 E C -0.887 175.733 176.600 0.033 0.000 1.132 129 E CA 0.180 56.589 56.400 0.015 0.000 2.067 129 E CB 0.645 30.352 29.700 0.011 0.000 2.121 129 E HN 0.125 nan 8.360 nan 0.000 1.046 130 S N 1.104 116.832 115.700 0.046 0.000 3.027 130 S HA -0.111 4.359 4.470 0.000 0.000 0.809 130 S C -0.426 174.229 174.600 0.092 0.000 0.729 130 S CA 0.727 59.003 58.200 0.126 0.000 1.515 130 S CB -0.715 62.575 63.200 0.151 0.000 1.062 130 S HN 0.617 nan 8.310 nan 0.000 0.682 131 E N 2.195 122.396 120.200 0.002 0.000 2.459 131 E HA 0.078 4.428 4.350 0.000 0.000 0.264 131 E C 0.476 177.109 176.600 0.054 0.000 1.055 131 E CA 0.354 56.681 56.400 -0.122 0.000 0.957 131 E CB 0.476 29.863 29.700 -0.522 0.000 0.952 131 E HN 0.589 nan 8.360 nan 0.000 0.448 132 Q N 1.358 121.205 119.800 0.078 0.000 2.207 132 Q HA 0.430 4.770 4.340 0.000 0.000 0.237 132 Q C -0.744 175.395 176.000 0.232 0.000 0.998 132 Q CA -1.047 54.846 55.803 0.150 0.000 0.951 132 Q CB 1.729 30.514 28.738 0.078 0.000 1.213 132 Q HN 0.591 nan 8.270 nan 0.000 0.499 133 c N 0.000 118.690 118.600 0.150 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.389 56.329 0.100 0.000 1.963 133 c CB 0.000 42.502 42.510 -0.014 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568