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 1g1q_1_D DATA FIRST_RESID 1 DATA SEQUENCE WTYHYSTKAY SWNISRKYcQ NRYTDLVAIQ NKNEIDYLNK VLPYYSSYYW DATA SEQUENCE IGIRKNNKTW TWVGTKKALT NEAENWADNE PNNKRNNEDc VEIYIKSPSA DATA SEQUENCE PGKWNDEHcL KKKHALcYTA ScQDMScSKQ GEcLETIGNY TcScYPGFYG DATA SEQUENCE PEcEYVRDDD 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.339 176.519 -0.299 0.000 1.175 1 W CA 0.000 57.273 57.345 -0.120 0.000 1.226 1 W CB 0.000 29.410 29.460 -0.082 0.000 1.126 2 T N -0.876 113.731 114.554 0.088 0.000 2.918 2 T HA 0.747 5.095 4.350 -0.004 0.000 0.286 2 T C -1.333 173.072 174.700 -0.491 0.000 1.026 2 T CA -0.575 61.424 62.100 -0.168 0.000 1.031 2 T CB 1.914 70.780 68.868 -0.002 0.000 1.046 2 T HN 0.368 nan 8.240 nan 0.000 0.479 3 Y N 0.794 120.867 120.300 -0.378 0.000 2.361 3 Y HA 0.563 5.111 4.550 -0.003 0.000 0.332 3 Y C 0.919 176.347 175.900 -0.787 0.000 1.101 3 Y CA -0.729 57.108 58.100 -0.438 0.000 1.137 3 Y CB 1.317 39.711 38.460 -0.110 0.000 1.207 3 Y HN 0.690 nan 8.280 nan 0.000 0.463 4 H N 1.567 120.685 119.070 0.081 0.000 2.980 4 H HA 0.418 4.972 4.556 -0.003 0.000 0.367 4 H C -1.592 173.863 175.328 0.211 0.000 1.206 4 H CA -1.009 55.029 56.048 -0.017 0.000 1.126 4 H CB 2.420 31.750 29.762 -0.719 0.000 1.838 4 H HN 0.696 nan 8.280 nan 0.000 0.552 5 Y N -1.081 119.382 120.300 0.272 0.000 2.571 5 Y HA 0.488 5.036 4.550 -0.003 0.000 0.341 5 Y C -0.525 175.560 175.900 0.309 0.000 1.076 5 Y CA -1.312 56.982 58.100 0.323 0.000 1.029 5 Y CB 1.077 39.826 38.460 0.481 0.000 1.308 5 Y HN 0.538 nan 8.280 nan 0.000 0.461 6 S N -0.217 115.583 115.700 0.167 0.000 2.513 6 S HA 0.231 4.699 4.470 -0.004 0.000 0.276 6 S C 0.648 175.268 174.600 0.034 0.000 1.254 6 S CA 0.015 58.167 58.200 -0.079 0.000 1.053 6 S CB 0.815 63.656 63.200 -0.599 0.000 0.958 6 S HN 0.994 nan 8.310 nan 0.000 0.491 7 T N -0.109 114.460 114.554 0.025 0.000 3.163 7 T HA 0.148 4.496 4.350 -0.004 0.000 0.260 7 T C 0.229 174.784 174.700 -0.242 0.000 1.156 7 T CA 0.177 62.308 62.100 0.051 0.000 1.072 7 T CB -0.478 68.453 68.868 0.106 0.000 0.937 7 T HN 0.520 nan 8.240 nan 0.000 0.528 8 K N 0.774 120.857 120.400 -0.529 0.000 2.469 8 K HA 0.757 5.075 4.320 -0.004 0.000 0.254 8 K C -0.763 174.917 176.600 -1.533 0.000 0.939 8 K CA -0.787 54.958 56.287 -0.902 0.000 0.812 8 K CB 2.289 34.450 32.500 -0.564 0.000 1.301 8 K HN 0.129 nan 8.250 nan 0.000 0.433 9 A N 1.934 123.878 122.820 -1.461 0.000 2.340 9 A HA 0.695 5.012 4.320 -0.004 0.000 0.268 9 A C -1.134 175.808 177.584 -1.069 0.000 1.100 9 A CA 0.035 51.407 52.037 -1.108 0.000 0.803 9 A CB 0.141 18.762 19.000 -0.631 0.000 1.043 9 A HN 0.566 nan 8.150 nan 0.000 0.488 10 Y N -0.650 119.596 120.300 -0.090 0.000 2.655 10 Y HA 0.467 5.016 4.550 -0.003 0.000 0.336 10 Y C 0.932 176.890 175.900 0.097 0.000 1.154 10 Y CA -0.371 57.715 58.100 -0.023 0.000 1.055 10 Y CB 0.907 39.323 38.460 -0.073 0.000 1.295 10 Y HN 0.907 nan 8.280 nan 0.000 0.465 11 S N -0.598 115.245 115.700 0.239 0.000 2.650 11 S HA -0.072 4.395 4.470 -0.004 0.000 0.251 11 S C 0.676 175.251 174.600 -0.041 0.000 1.325 11 S CA 0.107 58.408 58.200 0.169 0.000 0.967 11 S CB 0.234 63.490 63.200 0.093 0.000 1.000 11 S HN 0.868 nan 8.310 nan 0.000 0.584 12 W N 0.994 121.989 121.300 -0.508 0.000 2.443 12 W HA 0.105 4.763 4.660 -0.004 0.000 0.296 12 W C 2.080 178.353 176.519 -0.409 0.000 1.202 12 W CA 1.152 57.954 57.345 -0.904 0.000 1.312 12 W CB -0.416 28.351 29.460 -1.155 0.000 1.120 12 W HN 0.628 nan 8.180 nan 0.000 0.536 13 N N 0.554 119.252 118.700 -0.003 0.000 2.188 13 N HA -0.150 4.588 4.740 -0.004 0.000 0.184 13 N C 1.749 177.178 175.510 -0.134 0.000 1.018 13 N CA 1.934 54.964 53.050 -0.033 0.000 0.858 13 N CB -0.674 37.848 38.487 0.058 0.000 0.989 13 N HN 0.256 nan 8.380 nan 0.000 0.426 14 I N 0.596 121.112 120.570 -0.091 0.000 2.315 14 I HA -0.157 4.011 4.170 -0.004 0.000 0.248 14 I C 1.972 178.036 176.117 -0.089 0.000 1.117 14 I CA 0.651 61.897 61.300 -0.089 0.000 1.404 14 I CB -0.101 37.863 38.000 -0.061 0.000 1.071 14 I HN -0.001 nan 8.210 nan 0.000 0.419 15 S N 0.244 115.870 115.700 -0.123 0.000 2.382 15 S HA -0.183 4.285 4.470 -0.004 0.000 0.228 15 S C 2.059 176.546 174.600 -0.189 0.000 1.027 15 S CA 1.218 59.344 58.200 -0.123 0.000 0.991 15 S CB -0.242 62.843 63.200 -0.191 0.000 0.823 15 S HN 0.370 nan 8.310 nan 0.000 0.469 16 R N 1.281 121.535 120.500 -0.411 0.000 2.057 16 R HA -0.036 4.302 4.340 -0.004 0.000 0.229 16 R C 2.268 178.477 176.300 -0.152 0.000 1.136 16 R CA 1.482 57.350 56.100 -0.387 0.000 0.952 16 R CB -0.232 29.690 30.300 -0.631 0.000 0.848 16 R HN 0.080 nan 8.270 nan 0.000 0.430 17 K N -0.174 120.148 120.400 -0.129 0.000 2.113 17 K HA -0.238 4.080 4.320 -0.004 0.000 0.208 17 K C 1.893 178.465 176.600 -0.046 0.000 1.047 17 K CA 1.739 57.976 56.287 -0.084 0.000 0.928 17 K CB -0.643 31.806 32.500 -0.085 0.000 0.716 17 K HN 0.291 nan 8.250 nan 0.000 0.446 18 Y N 0.288 120.502 120.300 -0.142 0.000 2.070 18 Y HA -0.335 4.213 4.550 -0.003 0.000 0.280 18 Y C 2.168 178.040 175.900 -0.047 0.000 1.148 18 Y CA 1.969 60.006 58.100 -0.104 0.000 1.125 18 Y CB -0.863 37.559 38.460 -0.064 0.000 0.975 18 Y HN 0.174 nan 8.280 nan 0.000 0.492 19 c N 0.937 119.763 118.600 0.376 0.000 2.413 19 c HA -0.251 4.317 4.570 -0.004 0.000 0.278 19 c C 2.647 176.771 174.090 0.057 0.000 1.224 19 c CA 1.520 58.041 56.329 0.320 0.000 1.732 19 c CB -1.336 41.303 42.510 0.215 0.000 2.050 19 c HN 0.643 nan 8.230 nan 0.000 0.463 20 Q N 0.549 120.337 119.800 -0.020 0.000 2.197 20 Q HA -0.255 4.083 4.340 -0.004 0.000 0.211 20 Q C 1.692 177.615 176.000 -0.127 0.000 0.993 20 Q CA 2.003 57.760 55.803 -0.076 0.000 0.883 20 Q CB -0.498 28.196 28.738 -0.073 0.000 0.916 20 Q HN 0.783 nan 8.270 nan 0.000 0.418 21 N N -0.214 118.379 118.700 -0.178 0.000 2.251 21 N HA -0.040 4.698 4.740 -0.004 0.000 0.181 21 N C 1.459 176.756 175.510 -0.356 0.000 1.019 21 N CA 0.466 53.371 53.050 -0.242 0.000 0.862 21 N CB 0.122 38.459 38.487 -0.251 0.000 0.992 21 N HN 0.117 nan 8.380 nan 0.000 0.429 22 R N -0.865 119.318 120.500 -0.528 0.000 2.280 22 R HA 0.150 4.488 4.340 -0.004 0.000 0.195 22 R C 0.006 175.597 176.300 -1.183 0.000 0.935 22 R CA 0.617 56.185 56.100 -0.887 0.000 1.033 22 R CB 0.241 29.835 30.300 -1.177 0.000 0.964 22 R HN 0.249 nan 8.270 nan 0.000 0.489 23 Y N -2.281 117.890 120.300 -0.215 0.000 3.193 23 Y HA 0.274 4.822 4.550 -0.003 0.000 0.256 23 Y C 1.571 177.339 175.900 -0.220 0.000 2.210 23 Y CA -0.827 57.145 58.100 -0.213 0.000 0.989 23 Y CB 0.243 38.590 38.460 -0.189 0.000 1.988 23 Y HN -0.360 nan 8.280 nan 0.000 0.441 24 T N -0.793 113.687 114.554 -0.123 0.000 2.898 24 T HA 0.127 4.475 4.350 -0.004 0.000 0.241 24 T C -0.186 174.338 174.700 -0.294 0.000 1.024 24 T CA 1.276 63.191 62.100 -0.309 0.000 1.174 24 T CB 0.128 68.620 68.868 -0.627 0.000 0.873 24 T HN 0.491 nan 8.240 nan 0.000 0.422 25 D N -1.390 118.746 120.400 -0.440 0.000 3.182 25 D HA 0.297 4.935 4.640 -0.004 0.000 0.352 25 D C -1.497 174.801 176.300 -0.004 0.000 1.421 25 D CA -0.583 53.333 54.000 -0.140 0.000 0.912 25 D CB 0.714 41.520 40.800 0.009 0.000 1.461 25 D HN 0.007 nan 8.370 nan 0.000 0.548 26 L N 1.773 123.055 121.223 0.099 0.000 2.349 26 L HA 0.253 4.591 4.340 -0.004 0.000 0.275 26 L C 0.612 177.644 176.870 0.269 0.000 1.115 26 L CA -0.761 54.162 54.840 0.138 0.000 0.820 26 L CB 1.368 43.444 42.059 0.027 0.000 1.135 26 L HN 0.270 nan 8.230 nan 0.000 0.445 27 V N 1.556 121.588 119.914 0.198 0.000 2.790 27 V HA 0.202 4.319 4.120 -0.004 0.000 0.304 27 V C 0.449 176.389 176.094 -0.255 0.000 1.142 27 V CA -0.457 61.822 62.300 -0.035 0.000 1.282 27 V CB -0.124 31.637 31.823 -0.104 0.000 0.877 27 V HN 0.807 nan 8.190 nan 0.000 0.504 28 A N 5.961 128.294 122.820 -0.811 0.000 2.325 28 A HA 0.889 5.207 4.320 -0.004 0.000 0.333 28 A C -0.382 176.341 177.584 -1.435 0.000 1.155 28 A CA -0.945 50.312 52.037 -1.302 0.000 0.814 28 A CB 0.989 19.402 19.000 -0.978 0.000 1.206 28 A HN 0.920 nan 8.150 nan 0.000 0.482 29 I N 0.800 120.149 120.570 -2.035 0.000 2.530 29 I HA 0.312 4.480 4.170 -0.004 0.000 0.297 29 I C 0.471 176.413 176.117 -0.291 0.000 1.011 29 I CA -0.320 60.586 61.300 -0.658 0.000 1.107 29 I CB 2.250 40.209 38.000 -0.068 0.000 1.285 29 I HN 0.916 nan 8.210 nan 0.000 0.436 30 Q N 3.279 123.098 119.800 0.032 0.000 2.422 30 Q HA 0.193 4.531 4.340 -0.004 0.000 0.255 30 Q C -0.498 175.576 176.000 0.123 0.000 0.864 30 Q CA 0.039 55.901 55.803 0.097 0.000 0.968 30 Q CB 0.734 29.519 28.738 0.078 0.000 1.130 30 Q HN 0.827 nan 8.270 nan 0.000 0.556 31 N N -1.362 117.409 118.700 0.118 0.000 2.934 31 N HA 0.189 4.927 4.740 -0.004 0.000 0.253 31 N C -0.219 175.338 175.510 0.077 0.000 1.466 31 N CA -0.772 52.329 53.050 0.085 0.000 0.858 31 N CB 0.728 39.248 38.487 0.054 0.000 1.459 31 N HN -0.355 nan 8.380 nan 0.000 0.532 32 K N -0.106 120.316 120.400 0.038 0.000 2.283 32 K HA 0.035 4.352 4.320 -0.004 0.000 0.202 32 K C 0.496 177.118 176.600 0.038 0.000 1.048 32 K CA 0.628 56.925 56.287 0.016 0.000 0.948 32 K CB -0.502 31.988 32.500 -0.016 0.000 0.742 32 K HN 0.492 nan 8.250 nan 0.000 0.458 33 N N 1.587 120.317 118.700 0.050 0.000 2.120 33 N HA -0.140 4.598 4.740 -0.004 0.000 0.188 33 N C 1.605 177.184 175.510 0.114 0.000 1.024 33 N CA 1.072 54.161 53.050 0.065 0.000 0.852 33 N CB -0.049 38.465 38.487 0.045 0.000 1.003 33 N HN 0.415 nan 8.380 nan 0.000 0.424 34 E N 0.533 120.810 120.200 0.129 0.000 2.077 34 E HA -0.067 4.281 4.350 -0.004 0.000 0.193 34 E C 2.038 178.707 176.600 0.115 0.000 0.989 34 E CA 0.659 57.167 56.400 0.180 0.000 0.800 34 E CB -0.047 29.790 29.700 0.230 0.000 0.746 34 E HN 0.349 nan 8.360 nan 0.000 0.452 35 I N 1.480 122.100 120.570 0.082 0.000 2.179 35 I HA -0.270 3.898 4.170 -0.004 0.000 0.242 35 I C 2.536 178.661 176.117 0.014 0.000 1.088 35 I CA 1.192 62.519 61.300 0.045 0.000 1.357 35 I CB -0.400 37.630 38.000 0.050 0.000 1.051 35 I HN 0.173 nan 8.210 nan 0.000 0.409 36 D N 0.490 120.909 120.400 0.033 0.000 2.133 36 D HA -0.291 4.347 4.640 -0.004 0.000 0.195 36 D C 2.160 178.472 176.300 0.020 0.000 0.997 36 D CA 1.728 55.740 54.000 0.019 0.000 0.840 36 D CB -0.088 40.734 40.800 0.036 0.000 0.947 36 D HN 0.351 nan 8.370 nan 0.000 0.452 37 Y N 1.377 121.650 120.300 -0.044 0.000 2.070 37 Y HA -0.189 4.359 4.550 -0.004 0.000 0.279 37 Y C 2.517 178.343 175.900 -0.122 0.000 1.134 37 Y CA 1.582 59.652 58.100 -0.050 0.000 1.113 37 Y CB -0.705 37.756 38.460 0.002 0.000 0.981 37 Y HN -0.066 nan 8.280 nan 0.000 0.487 38 L N 0.275 121.387 121.223 -0.186 0.000 2.013 38 L HA -0.329 4.009 4.340 -0.004 0.000 0.212 38 L C 2.304 178.967 176.870 -0.344 0.000 1.073 38 L CA 2.055 56.667 54.840 -0.380 0.000 0.753 38 L CB -0.887 40.946 42.059 -0.377 0.000 0.890 38 L HN 0.322 nan 8.230 nan 0.000 0.432 39 N N 0.130 118.702 118.700 -0.214 0.000 2.348 39 N HA -0.214 4.523 4.740 -0.004 0.000 0.185 39 N C 1.617 177.021 175.510 -0.177 0.000 1.019 39 N CA 1.234 54.189 53.050 -0.158 0.000 0.880 39 N CB 0.111 38.547 38.487 -0.085 0.000 0.965 39 N HN 0.412 nan 8.380 nan 0.000 0.437 40 K N -0.812 119.446 120.400 -0.237 0.000 2.348 40 K HA 0.076 4.394 4.320 -0.004 0.000 0.194 40 K C 1.689 178.129 176.600 -0.266 0.000 1.052 40 K CA 0.867 57.024 56.287 -0.216 0.000 1.004 40 K CB 0.081 32.478 32.500 -0.172 0.000 0.873 40 K HN 0.152 nan 8.250 nan 0.000 0.523 41 V N 0.136 119.804 119.914 -0.409 0.000 2.374 41 V HA 0.135 4.253 4.120 -0.004 0.000 0.241 41 V C 1.318 177.245 176.094 -0.278 0.000 1.034 41 V CA 0.001 62.086 62.300 -0.359 0.000 1.037 41 V CB -0.771 30.745 31.823 -0.512 0.000 0.682 41 V HN 0.066 nan 8.190 nan 0.000 0.463 42 L N 3.226 124.234 121.223 -0.359 0.000 2.543 42 L HA 0.196 4.533 4.340 -0.004 0.000 0.285 42 L C -1.783 174.911 176.870 -0.293 0.000 1.236 42 L CA -1.055 53.528 54.840 -0.427 0.000 0.871 42 L CB -0.103 41.583 42.059 -0.622 0.000 1.121 42 L HN 0.258 nan 8.230 nan 0.000 0.501 43 P HA 0.021 nan 4.420 nan 0.000 0.278 43 P C -1.339 175.809 177.300 -0.254 0.000 1.266 43 P CA -0.456 62.481 63.100 -0.272 0.000 0.807 43 P CB 0.667 32.162 31.700 -0.342 0.000 1.094 44 Y N 1.399 121.463 120.300 -0.393 0.000 2.365 44 Y HA 0.327 4.875 4.550 -0.003 0.000 0.340 44 Y C -1.107 174.458 175.900 -0.558 0.000 1.016 44 Y CA -0.347 57.557 58.100 -0.326 0.000 1.196 44 Y CB -0.048 38.306 38.460 -0.176 0.000 1.167 44 Y HN 0.186 nan 8.280 nan 0.000 0.509 45 Y N 3.664 123.412 120.300 -0.919 0.000 2.329 45 Y HA 0.179 4.727 4.550 -0.003 0.000 0.328 45 Y C 1.253 176.398 175.900 -1.257 0.000 0.992 45 Y CA -0.938 56.518 58.100 -1.073 0.000 1.151 45 Y CB 1.802 39.524 38.460 -1.230 0.000 1.150 45 Y HN 0.676 nan 8.280 nan 0.000 0.450 46 S N -0.480 114.618 115.700 -1.003 0.000 2.440 46 S HA -0.191 4.277 4.470 -0.004 0.000 0.240 46 S C 1.462 175.640 174.600 -0.702 0.000 1.014 46 S CA 1.834 59.565 58.200 -0.781 0.000 0.980 46 S CB -0.209 62.767 63.200 -0.373 0.000 0.775 46 S HN 0.553 nan 8.310 nan 0.000 0.499 47 S N -0.011 115.395 115.700 -0.491 0.000 2.478 47 S HA 0.323 4.791 4.470 -0.004 0.000 0.222 47 S C -0.146 174.328 174.600 -0.210 0.000 1.008 47 S CA -0.063 57.974 58.200 -0.271 0.000 0.928 47 S CB -0.464 62.657 63.200 -0.133 0.000 0.781 47 S HN 0.593 nan 8.310 nan 0.000 0.518 48 Y N -1.322 118.884 120.300 -0.157 0.000 2.508 48 Y HA -0.264 4.284 4.550 -0.004 0.000 0.274 48 Y C -0.444 175.336 175.900 -0.199 0.000 1.554 48 Y CA -0.651 57.387 58.100 -0.104 0.000 1.359 48 Y CB -1.056 37.381 38.460 -0.038 0.000 2.175 48 Y HN 0.169 nan 8.280 nan 0.000 0.310 49 Y N -1.812 118.532 120.300 0.074 0.000 2.549 49 Y HA 0.583 5.131 4.550 -0.004 0.000 0.339 49 Y C -0.201 175.672 175.900 -0.044 0.000 1.053 49 Y CA -1.462 56.660 58.100 0.036 0.000 1.105 49 Y CB 1.042 39.550 38.460 0.081 0.000 1.258 49 Y HN 0.466 nan 8.280 nan 0.000 0.478 50 W N 2.723 124.175 121.300 0.254 0.000 2.497 50 W HA 0.749 5.407 4.660 -0.003 0.000 0.359 50 W C -0.576 176.030 176.519 0.145 0.000 1.131 50 W CA -0.721 56.742 57.345 0.196 0.000 1.280 50 W CB 1.367 30.929 29.460 0.171 0.000 1.319 50 W HN 0.317 nan 8.180 nan 0.000 0.626 51 I N -0.791 120.083 120.570 0.505 0.000 2.686 51 I HA 0.603 4.771 4.170 -0.004 0.000 0.295 51 I C 0.647 177.024 176.117 0.433 0.000 1.114 51 I CA -1.178 60.310 61.300 0.314 0.000 1.038 51 I CB 1.996 40.061 38.000 0.108 0.000 1.238 51 I HN 0.596 nan 8.210 nan 0.000 0.420 52 G N 5.686 114.713 108.800 0.379 0.000 3.327 52 G HA2 0.137 4.095 3.960 -0.004 0.000 0.218 52 G HA3 0.137 4.095 3.960 -0.004 0.000 0.218 52 G C -0.100 175.144 174.900 0.574 0.000 1.261 52 G CA 0.260 45.629 45.100 0.449 0.000 1.438 52 G HN 0.630 nan 8.290 nan 0.000 0.530 53 I N -0.378 120.448 120.570 0.427 0.000 2.474 53 I HA 0.658 4.826 4.170 -0.004 0.000 0.294 53 I C -0.776 175.419 176.117 0.129 0.000 1.005 53 I CA -1.228 60.111 61.300 0.066 0.000 1.113 53 I CB 1.499 39.096 38.000 -0.670 0.000 1.289 53 I HN -0.046 nan 8.210 nan 0.000 0.436 54 R N 5.229 125.740 120.500 0.019 0.000 2.836 54 R HA 0.426 4.764 4.340 -0.004 0.000 0.269 54 R C -1.351 174.721 176.300 -0.381 0.000 1.010 54 R CA -1.015 54.977 56.100 -0.179 0.000 0.930 54 R CB 1.768 31.928 30.300 -0.234 0.000 1.218 54 R HN 0.529 nan 8.270 nan 0.000 0.473 55 K N 1.690 121.611 120.400 -0.799 0.000 2.211 55 K HA 0.216 4.534 4.320 -0.004 0.000 0.275 55 K C 0.037 176.311 176.600 -0.543 0.000 1.024 55 K CA -0.371 55.269 56.287 -1.079 0.000 0.887 55 K CB 0.981 32.478 32.500 -1.672 0.000 1.084 55 K HN 0.374 nan 8.250 nan 0.000 0.463 56 N N 2.502 120.976 118.700 -0.375 0.000 1.824 56 N HA -0.060 4.678 4.740 -0.004 0.000 0.236 56 N C 0.879 176.277 175.510 -0.187 0.000 1.097 56 N CA 0.283 53.206 53.050 -0.212 0.000 1.053 56 N CB -0.152 38.264 38.487 -0.119 0.000 1.409 56 N HN 0.635 nan 8.380 nan 0.000 0.500 57 N N 0.506 119.134 118.700 -0.121 0.000 2.143 57 N HA -0.012 4.726 4.740 -0.004 0.000 0.190 57 N C 0.125 175.574 175.510 -0.103 0.000 1.058 57 N CA 1.357 54.354 53.050 -0.089 0.000 0.860 57 N CB 0.129 38.589 38.487 -0.046 0.000 1.044 57 N HN 0.167 nan 8.380 nan 0.000 0.445 58 K N 0.279 120.639 120.400 -0.068 0.000 2.761 58 K HA 0.240 4.558 4.320 -0.004 0.000 0.196 58 K C -1.149 175.466 176.600 0.025 0.000 1.134 58 K CA -0.004 56.264 56.287 -0.032 0.000 1.082 58 K CB 0.906 33.413 32.500 0.013 0.000 0.768 58 K HN 0.153 nan 8.250 nan 0.000 0.475 59 T N 0.111 114.649 114.554 -0.026 0.000 2.864 59 T HA 0.313 4.661 4.350 -0.004 0.000 0.299 59 T C -0.495 174.208 174.700 0.005 0.000 1.011 59 T CA -0.575 61.562 62.100 0.063 0.000 0.975 59 T CB 0.664 69.565 68.868 0.055 0.000 0.962 59 T HN 0.035 nan 8.240 nan 0.000 0.448 60 W N 2.832 124.139 121.300 0.011 0.000 2.308 60 W HA 0.408 5.066 4.660 -0.003 0.000 0.324 60 W C 0.573 177.010 176.519 -0.137 0.000 1.387 60 W CA 0.074 57.390 57.345 -0.049 0.000 1.250 60 W CB 0.334 29.795 29.460 0.002 0.000 1.257 60 W HN 0.448 nan 8.180 nan 0.000 0.554 61 T N 2.771 117.312 114.554 -0.022 0.000 2.876 61 T HA 0.292 4.640 4.350 -0.004 0.000 0.289 61 T C -1.187 173.485 174.700 -0.046 0.000 1.014 61 T CA -0.827 61.254 62.100 -0.032 0.000 0.986 61 T CB 0.800 69.692 68.868 0.039 0.000 1.021 61 T HN 0.200 nan 8.240 nan 0.000 0.458 62 W N 2.705 124.094 121.300 0.148 0.000 2.311 62 W HA 0.355 5.013 4.660 -0.004 0.000 0.310 62 W C 1.755 178.358 176.519 0.141 0.000 1.274 62 W CA -0.908 56.516 57.345 0.132 0.000 1.215 62 W CB 0.458 29.978 29.460 0.101 0.000 1.227 62 W HN 0.607 nan 8.180 nan 0.000 0.523 63 V N 1.517 121.671 119.914 0.398 0.000 2.358 63 V HA -0.140 3.978 4.120 -0.004 0.000 0.246 63 V C 1.874 178.134 176.094 0.275 0.000 1.047 63 V CA 2.198 64.677 62.300 0.299 0.000 1.035 63 V CB -1.422 30.589 31.823 0.314 0.000 0.658 63 V HN 0.813 nan 8.190 nan 0.000 0.452 64 G N 0.616 109.611 108.800 0.325 0.000 2.422 64 G HA2 -0.169 3.789 3.960 -0.004 0.000 0.218 64 G HA3 -0.169 3.789 3.960 -0.004 0.000 0.218 64 G C 1.643 176.727 174.900 0.307 0.000 1.140 64 G CA 1.696 47.001 45.100 0.342 0.000 0.775 64 G HN 0.740 nan 8.290 nan 0.000 0.545 65 T N -3.878 110.842 114.554 0.278 0.000 2.985 65 T HA 0.289 4.637 4.350 -0.004 0.000 0.254 65 T C 1.187 176.017 174.700 0.217 0.000 1.021 65 T CA 0.630 62.869 62.100 0.231 0.000 0.957 65 T CB 0.294 69.277 68.868 0.191 0.000 1.047 65 T HN 0.082 nan 8.240 nan 0.000 0.511 66 K N 0.424 120.967 120.400 0.239 0.000 3.341 66 K HA -0.111 4.206 4.320 -0.004 0.000 0.305 66 K C -0.439 176.283 176.600 0.203 0.000 1.270 66 K CA 0.758 57.161 56.287 0.193 0.000 0.897 66 K CB -1.833 30.752 32.500 0.142 0.000 1.264 66 K HN 0.579 nan 8.250 nan 0.000 0.468 67 K N 0.043 120.613 120.400 0.283 0.000 2.110 67 K HA 0.634 4.952 4.320 -0.004 0.000 0.263 67 K C 0.028 176.820 176.600 0.321 0.000 0.975 67 K CA -0.108 56.355 56.287 0.293 0.000 0.895 67 K CB 1.436 34.128 32.500 0.321 0.000 1.060 67 K HN 0.207 nan 8.250 nan 0.000 0.448 68 A N 2.434 125.397 122.820 0.239 0.000 2.354 68 A HA 0.224 4.542 4.320 -0.004 0.000 0.269 68 A C -0.408 177.319 177.584 0.239 0.000 1.109 68 A CA -0.585 51.567 52.037 0.191 0.000 0.800 68 A CB 0.262 19.352 19.000 0.151 0.000 1.045 68 A HN 0.682 nan 8.150 nan 0.000 0.489 69 L N 2.613 123.938 121.223 0.171 0.000 2.543 69 L HA 0.267 4.604 4.340 -0.004 0.000 0.285 69 L C 0.988 177.999 176.870 0.235 0.000 1.236 69 L CA 1.496 56.465 54.840 0.214 0.000 0.871 69 L CB 0.262 42.404 42.059 0.138 0.000 1.121 69 L HN 0.912 nan 8.230 nan 0.000 0.501 70 T N 0.452 115.165 114.554 0.265 0.000 2.940 70 T HA 0.398 4.746 4.350 -0.004 0.000 0.288 70 T C 0.886 175.673 174.700 0.146 0.000 1.045 70 T CA -0.782 61.431 62.100 0.188 0.000 1.018 70 T CB 0.955 69.930 68.868 0.179 0.000 1.151 70 T HN 0.567 nan 8.240 nan 0.000 0.529 71 N N 0.459 119.220 118.700 0.101 0.000 2.309 71 N HA -0.088 4.650 4.740 -0.004 0.000 0.182 71 N C 1.424 176.959 175.510 0.042 0.000 1.018 71 N CA 0.959 54.045 53.050 0.061 0.000 0.876 71 N CB -0.190 38.327 38.487 0.049 0.000 0.972 71 N HN 0.651 nan 8.380 nan 0.000 0.434 72 E N 0.953 121.193 120.200 0.066 0.000 2.110 72 E HA -0.040 4.308 4.350 -0.004 0.000 0.193 72 E C 1.780 178.419 176.600 0.065 0.000 0.988 72 E CA 1.151 57.585 56.400 0.056 0.000 0.804 72 E CB -0.171 29.570 29.700 0.069 0.000 0.745 72 E HN 0.377 nan 8.360 nan 0.000 0.458 73 A N 0.447 123.348 122.820 0.136 0.000 1.973 73 A HA -0.006 4.312 4.320 -0.004 0.000 0.210 73 A C 1.037 178.653 177.584 0.054 0.000 1.200 73 A CA -0.112 52.055 52.037 0.218 0.000 0.707 73 A CB -0.082 19.197 19.000 0.464 0.000 0.862 73 A HN 0.094 nan 8.150 nan 0.000 0.461 74 E N 1.264 121.449 120.200 -0.026 0.000 2.820 74 E HA -0.158 4.190 4.350 -0.004 0.000 0.251 74 E C -0.895 175.205 176.600 -0.832 0.000 0.944 74 E CA 0.659 56.828 56.400 -0.385 0.000 0.955 74 E CB -0.151 29.468 29.700 -0.134 0.000 0.904 74 E HN 0.372 nan 8.360 nan 0.000 0.513 75 N N 5.015 122.644 118.700 -1.785 0.000 2.598 75 N HA 0.125 4.863 4.740 -0.004 0.000 0.295 75 N C -1.376 173.451 175.510 -1.139 0.000 1.729 75 N CA -0.438 51.762 53.050 -1.417 0.000 0.877 75 N CB 0.131 37.731 38.487 -1.478 0.000 1.405 75 N HN 0.332 nan 8.380 nan 0.000 0.491 76 W N 1.605 122.597 121.300 -0.513 0.000 2.231 76 W HA 0.323 4.981 4.660 -0.004 0.000 0.341 76 W C 1.177 177.618 176.519 -0.131 0.000 1.298 76 W CA -0.628 56.606 57.345 -0.185 0.000 1.266 76 W CB 0.458 29.842 29.460 -0.128 0.000 1.172 76 W HN 0.130 nan 8.180 nan 0.000 0.568 77 A N 2.642 125.637 122.820 0.291 0.000 2.327 77 A HA 0.102 4.420 4.320 -0.004 0.000 0.255 77 A C 0.000 177.657 177.584 0.121 0.000 1.099 77 A CA -0.677 51.465 52.037 0.175 0.000 0.801 77 A CB 0.105 19.267 19.000 0.270 0.000 1.062 77 A HN 0.593 nan 8.150 nan 0.000 0.496 78 D N 0.703 121.129 120.400 0.043 0.000 2.581 78 D HA 0.049 4.687 4.640 -0.004 0.000 0.238 78 D C 0.737 177.050 176.300 0.021 0.000 1.145 78 D CA 1.569 55.580 54.000 0.018 0.000 0.866 78 D CB -0.109 40.684 40.800 -0.011 0.000 1.151 78 D HN 0.646 nan 8.370 nan 0.000 0.500 79 N N -0.077 118.625 118.700 0.003 0.000 2.896 79 N HA -0.170 4.568 4.740 -0.004 0.000 0.198 79 N C -0.499 174.970 175.510 -0.067 0.000 1.061 79 N CA 0.925 53.960 53.050 -0.025 0.000 1.096 79 N CB -0.402 38.077 38.487 -0.014 0.000 0.963 79 N HN 0.423 nan 8.380 nan 0.000 0.570 80 E N 2.020 122.194 120.200 -0.044 0.000 2.390 80 E HA 0.172 4.520 4.350 -0.004 0.000 0.261 80 E C -2.290 173.969 176.600 -0.568 0.000 1.076 80 E CA -1.014 55.284 56.400 -0.170 0.000 0.905 80 E CB 0.015 29.756 29.700 0.068 0.000 0.984 80 E HN 0.246 nan 8.360 nan 0.000 0.427 81 P HA 0.087 nan 4.420 nan 0.000 0.282 81 P C -0.142 176.986 177.300 -0.287 0.000 1.262 81 P CA -0.300 62.359 63.100 -0.734 0.000 0.773 81 P CB 0.459 31.565 31.700 -0.990 0.000 0.879 82 N N 1.853 120.475 118.700 -0.131 0.000 2.204 82 N HA 0.036 4.774 4.740 -0.004 0.000 0.219 82 N C -0.261 175.244 175.510 -0.008 0.000 1.151 82 N CA -0.213 52.804 53.050 -0.056 0.000 0.867 82 N CB -0.248 38.222 38.487 -0.027 0.000 1.043 82 N HN 0.127 nan 8.380 nan 0.000 0.516 83 N N 0.860 119.571 118.700 0.018 0.000 2.489 83 N HA 0.170 4.908 4.740 -0.004 0.000 0.284 83 N C 0.388 175.914 175.510 0.028 0.000 1.158 83 N CA -0.155 52.919 53.050 0.040 0.000 0.965 83 N CB 2.152 40.687 38.487 0.081 0.000 1.195 83 N HN 0.137 nan 8.380 nan 0.000 0.506 84 K N -0.144 120.267 120.400 0.019 0.000 2.558 84 K HA 0.227 4.545 4.320 -0.004 0.000 0.215 84 K C -0.105 176.496 176.600 0.001 0.000 1.298 84 K CA 0.059 56.349 56.287 0.006 0.000 1.008 84 K CB 0.586 33.086 32.500 0.001 0.000 1.073 84 K HN 0.341 nan 8.250 nan 0.000 0.606 85 R N 1.218 121.725 120.500 0.012 0.000 2.410 85 R HA 0.244 4.582 4.340 -0.004 0.000 0.288 85 R C -0.531 175.777 176.300 0.013 0.000 1.051 85 R CA -0.468 55.639 56.100 0.012 0.000 1.021 85 R CB 0.647 30.958 30.300 0.018 0.000 1.032 85 R HN 0.151 nan 8.270 nan 0.000 0.481 86 N N 1.717 120.418 118.700 0.000 0.000 2.395 86 N HA -0.163 4.575 4.740 -0.004 0.000 0.246 86 N C -0.221 175.293 175.510 0.008 0.000 1.246 86 N CA 0.847 53.887 53.050 -0.018 0.000 0.879 86 N CB 0.312 38.786 38.487 -0.021 0.000 1.098 86 N HN 0.706 nan 8.380 nan 0.000 0.444 87 N N 0.304 118.976 118.700 -0.047 0.000 2.815 87 N HA -0.187 4.551 4.740 -0.004 0.000 0.249 87 N C -1.118 174.371 175.510 -0.034 0.000 1.114 87 N CA 1.356 54.361 53.050 -0.075 0.000 0.717 87 N CB -1.095 37.375 38.487 -0.030 0.000 1.074 87 N HN 0.815 nan 8.380 nan 0.000 0.555 88 E N -0.774 119.424 120.200 -0.003 0.000 2.759 88 E HA 0.049 4.397 4.350 -0.004 0.000 0.220 88 E C -0.467 176.166 176.600 0.055 0.000 0.974 88 E CA 0.169 56.626 56.400 0.095 0.000 1.148 88 E CB 0.278 30.081 29.700 0.171 0.000 1.059 88 E HN 0.536 nan 8.360 nan 0.000 0.493 89 D N 0.492 120.838 120.400 -0.089 0.000 2.413 89 D HA 0.015 4.653 4.640 -0.004 0.000 0.237 89 D C 0.173 176.424 176.300 -0.082 0.000 1.171 89 D CA -0.231 53.692 54.000 -0.127 0.000 0.839 89 D CB -0.384 40.143 40.800 -0.454 0.000 0.950 89 D HN -0.042 nan 8.370 nan 0.000 0.499 90 c N 0.812 119.376 118.600 -0.059 0.000 2.350 90 c HA 0.533 5.101 4.570 -0.004 0.000 0.348 90 c C 0.438 174.844 174.090 0.527 0.000 1.260 90 c CA -0.701 55.560 56.329 -0.114 0.000 1.966 90 c CB 1.163 43.291 42.510 -0.637 0.000 2.380 90 c HN 0.149 nan 8.230 nan 0.000 0.535 91 V N 3.537 123.821 119.914 0.616 0.000 2.715 91 V HA 0.561 4.679 4.120 -0.004 0.000 0.310 91 V C -0.057 176.249 176.094 0.353 0.000 1.054 91 V CA -0.581 62.005 62.300 0.475 0.000 0.928 91 V CB 1.684 33.645 31.823 0.231 0.000 1.007 91 V HN 0.971 nan 8.190 nan 0.000 0.437 92 E N 3.544 123.722 120.200 -0.036 0.000 2.264 92 E HA 0.773 5.121 4.350 -0.004 0.000 0.260 92 E C -1.110 175.324 176.600 -0.277 0.000 0.961 92 E CA -0.894 55.337 56.400 -0.282 0.000 0.834 92 E CB 3.006 32.375 29.700 -0.552 0.000 1.230 92 E HN 0.600 nan 8.360 nan 0.000 0.412 93 I N 1.781 122.205 120.570 -0.243 0.000 2.478 93 I HA 0.208 4.376 4.170 -0.004 0.000 0.287 93 I C -1.241 174.729 176.117 -0.244 0.000 1.042 93 I CA -1.164 60.040 61.300 -0.159 0.000 1.067 93 I CB 0.928 38.922 38.000 -0.009 0.000 1.233 93 I HN 0.605 nan 8.210 nan 0.000 0.431 94 Y N 7.707 127.915 120.300 -0.153 0.000 2.790 94 Y HA 0.102 4.650 4.550 -0.003 0.000 0.348 94 Y C 0.599 176.434 175.900 -0.109 0.000 1.183 94 Y CA -0.300 57.537 58.100 -0.439 0.000 2.002 94 Y CB -0.899 37.327 38.460 -0.391 0.000 2.086 94 Y HN 0.280 nan 8.280 nan 0.000 0.412 95 I N 2.747 123.450 120.570 0.222 0.000 2.578 95 I HA -0.130 4.037 4.170 -0.004 0.000 0.286 95 I C 0.945 177.270 176.117 0.347 0.000 1.126 95 I CA 0.209 61.647 61.300 0.230 0.000 1.380 95 I CB -0.183 37.929 38.000 0.186 0.000 1.408 95 I HN 0.582 nan 8.210 nan 0.000 0.532 96 K N 2.240 122.728 120.400 0.147 0.000 3.160 96 K HA -0.166 4.152 4.320 -0.004 0.000 0.280 96 K C 0.389 176.999 176.600 0.016 0.000 1.154 96 K CA 0.548 56.862 56.287 0.045 0.000 0.822 96 K CB -1.051 31.451 32.500 0.003 0.000 1.239 96 K HN 0.665 nan 8.250 nan 0.000 0.489 97 S N 1.168 116.947 115.700 0.132 0.000 2.510 97 S HA 0.170 4.638 4.470 -0.004 0.000 0.279 97 S C -0.522 174.050 174.600 -0.047 0.000 1.284 97 S CA -1.390 56.873 58.200 0.105 0.000 1.059 97 S CB 0.941 64.127 63.200 -0.024 0.000 0.901 97 S HN 0.107 nan 8.310 nan 0.000 0.491 98 P HA -0.125 nan 4.420 nan 0.000 0.219 98 P C 1.267 178.516 177.300 -0.086 0.000 1.146 98 P CA 1.345 64.387 63.100 -0.097 0.000 0.808 98 P CB -0.079 31.563 31.700 -0.096 0.000 0.779 99 S N 0.053 115.694 115.700 -0.100 0.000 2.371 99 S HA 0.241 4.709 4.470 -0.004 0.000 0.219 99 S C 1.603 176.124 174.600 -0.132 0.000 1.040 99 S CA 0.560 58.690 58.200 -0.116 0.000 0.958 99 S CB -0.630 62.486 63.200 -0.140 0.000 0.860 99 S HN 0.165 nan 8.310 nan 0.000 0.487 100 A N 2.674 125.384 122.820 -0.183 0.000 3.355 100 A HA 0.524 4.842 4.320 -0.004 0.000 0.290 100 A C -2.907 174.630 177.584 -0.079 0.000 0.973 100 A CA -1.524 50.423 52.037 -0.150 0.000 0.933 100 A CB 0.269 19.147 19.000 -0.203 0.000 1.138 100 A HN 0.400 nan 8.150 nan 0.000 0.490 101 P HA 0.154 nan 4.420 nan 0.000 0.260 101 P C 1.027 178.333 177.300 0.010 0.000 1.185 101 P CA 2.122 65.220 63.100 -0.003 0.000 0.763 101 P CB 0.673 32.355 31.700 -0.030 0.000 0.776 102 G N 2.234 111.068 108.800 0.057 0.000 2.194 102 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.236 102 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.236 102 G C 0.188 175.116 174.900 0.046 0.000 0.987 102 G CA -0.047 45.080 45.100 0.045 0.000 0.635 102 G HN 0.529 nan 8.290 nan 0.000 0.520 103 K N -0.047 120.416 120.400 0.105 0.000 2.126 103 K HA 0.610 4.928 4.320 -0.004 0.000 0.257 103 K C 0.244 177.026 176.600 0.303 0.000 1.007 103 K CA -0.460 55.873 56.287 0.076 0.000 0.928 103 K CB 0.328 32.907 32.500 0.131 0.000 1.013 103 K HN 0.232 nan 8.250 nan 0.000 0.473 104 W N 0.294 121.600 121.300 0.010 0.000 2.485 104 W HA 0.476 5.135 4.660 -0.003 0.000 0.364 104 W C -0.159 176.459 176.519 0.164 0.000 1.171 104 W CA -0.703 56.590 57.345 -0.087 0.000 1.304 104 W CB 0.247 29.480 29.460 -0.378 0.000 1.335 104 W HN 0.537 nan 8.180 nan 0.000 0.643 105 N N 0.952 119.873 118.700 0.368 0.000 2.554 105 N HA 0.073 4.811 4.740 -0.004 0.000 0.271 105 N C -1.983 173.711 175.510 0.306 0.000 1.081 105 N CA -0.390 52.867 53.050 0.345 0.000 0.994 105 N CB 0.874 39.485 38.487 0.206 0.000 1.641 105 N HN 0.284 nan 8.380 nan 0.000 0.511 106 D N 1.316 121.908 120.400 0.318 0.000 2.338 106 D HA 0.297 4.934 4.640 -0.004 0.000 0.255 106 D C -0.071 176.375 176.300 0.242 0.000 1.237 106 D CA 0.148 54.337 54.000 0.315 0.000 0.883 106 D CB 1.189 42.159 40.800 0.284 0.000 1.087 106 D HN 0.482 nan 8.370 nan 0.000 0.485 107 E N 0.807 121.174 120.200 0.279 0.000 2.334 107 E HA 0.306 4.654 4.350 -0.004 0.000 0.256 107 E C -1.288 175.544 176.600 0.387 0.000 0.958 107 E CA -1.060 55.502 56.400 0.270 0.000 0.821 107 E CB 0.856 30.652 29.700 0.159 0.000 1.269 107 E HN 0.483 nan 8.360 nan 0.000 0.413 108 H N 0.395 119.617 119.070 0.253 0.000 2.848 108 H HA 0.111 4.665 4.556 -0.003 0.000 0.317 108 H C 0.641 176.153 175.328 0.307 0.000 1.046 108 H CA -0.192 55.984 56.048 0.212 0.000 1.470 108 H CB 0.353 30.205 29.762 0.150 0.000 1.483 108 H HN 0.532 nan 8.280 nan 0.000 0.548 109 c N 4.784 123.261 118.600 -0.206 0.000 2.399 109 c HA -0.112 4.456 4.570 -0.004 0.000 0.296 109 c C 2.419 176.408 174.090 -0.168 0.000 1.415 109 c CA 0.667 56.825 56.329 -0.286 0.000 1.798 109 c CB -1.287 40.966 42.510 -0.429 0.000 1.802 109 c HN 0.756 nan 8.230 nan 0.000 0.549 110 L N -0.550 120.563 121.223 -0.183 0.000 2.585 110 L HA 0.090 4.428 4.340 -0.004 0.000 0.226 110 L C 1.201 178.203 176.870 0.220 0.000 1.113 110 L CA 0.253 55.108 54.840 0.025 0.000 0.876 110 L CB -0.344 41.730 42.059 0.026 0.000 1.072 110 L HN 0.207 nan 8.230 nan 0.000 0.468 111 K N 1.743 122.359 120.400 0.361 0.000 2.397 111 K HA 0.062 4.380 4.320 -0.004 0.000 0.265 111 K C -0.005 176.842 176.600 0.412 0.000 0.982 111 K CA 0.331 56.839 56.287 0.369 0.000 0.931 111 K CB 0.478 33.203 32.500 0.376 0.000 0.943 111 K HN 0.006 nan 8.250 nan 0.000 0.501 112 K N 3.164 123.711 120.400 0.245 0.000 2.299 112 K HA 0.180 4.498 4.320 -0.004 0.000 0.268 112 K C -0.479 176.174 176.600 0.087 0.000 1.075 112 K CA -0.190 56.208 56.287 0.183 0.000 0.936 112 K CB 0.724 33.251 32.500 0.045 0.000 1.228 112 K HN 0.314 nan 8.250 nan 0.000 0.454 113 K N 1.692 122.214 120.400 0.204 0.000 2.375 113 K HA 0.318 4.636 4.320 -0.004 0.000 0.249 113 K C -0.809 175.832 176.600 0.067 0.000 0.942 113 K CA -1.098 55.158 56.287 -0.052 0.000 0.806 113 K CB 1.469 33.584 32.500 -0.641 0.000 1.227 113 K HN 0.369 nan 8.250 nan 0.000 0.430 114 H N 0.604 119.518 119.070 -0.259 0.000 2.871 114 H HA 0.130 4.684 4.556 -0.003 0.000 0.355 114 H C -0.016 175.352 175.328 0.068 0.000 1.092 114 H CA 0.286 56.172 56.048 -0.269 0.000 1.420 114 H CB 0.512 29.897 29.762 -0.628 0.000 1.400 114 H HN 0.670 nan 8.280 nan 0.000 0.604 115 A N 2.925 125.844 122.820 0.165 0.000 2.331 115 A HA 0.405 4.723 4.320 -0.004 0.000 0.283 115 A C -0.609 177.185 177.584 0.351 0.000 1.142 115 A CA -0.511 51.651 52.037 0.208 0.000 0.812 115 A CB 0.156 19.138 19.000 -0.030 0.000 1.074 115 A HN 0.502 nan 8.150 nan 0.000 0.497 116 L N 3.800 125.223 121.223 0.333 0.000 2.294 116 L HA 0.562 4.900 4.340 -0.004 0.000 0.283 116 L C -0.558 176.433 176.870 0.201 0.000 1.015 116 L CA -0.108 54.893 54.840 0.268 0.000 0.831 116 L CB 0.502 42.641 42.059 0.133 0.000 1.217 116 L HN 0.745 nan 8.230 nan 0.000 0.420 117 c N 3.841 122.564 118.600 0.204 0.000 2.486 117 c HA 0.786 5.354 4.570 -0.004 0.000 0.348 117 c C -0.571 173.614 174.090 0.159 0.000 1.203 117 c CA -0.829 55.597 56.329 0.162 0.000 1.911 117 c CB 1.318 43.911 42.510 0.140 0.000 2.340 117 c HN 0.785 nan 8.230 nan 0.000 0.511 118 Y N -1.589 118.703 120.300 -0.013 0.000 2.534 118 Y HA 0.684 5.232 4.550 -0.003 0.000 0.345 118 Y C -0.677 175.269 175.900 0.078 0.000 1.031 118 Y CA -0.656 57.382 58.100 -0.103 0.000 1.022 118 Y CB 1.083 39.270 38.460 -0.455 0.000 1.292 118 Y HN 0.496 nan 8.280 nan 0.000 0.459 119 T N 3.956 118.631 114.554 0.201 0.000 2.809 119 T HA 0.631 4.979 4.350 -0.004 0.000 0.296 119 T C -0.150 174.745 174.700 0.324 0.000 1.015 119 T CA -0.349 61.856 62.100 0.175 0.000 0.954 119 T CB 0.512 69.579 68.868 0.332 0.000 0.950 119 T HN 0.971 nan 8.240 nan 0.000 0.450 120 A N 3.196 126.205 122.820 0.315 0.000 2.550 120 A HA 0.133 4.451 4.320 -0.004 0.000 0.263 120 A C 1.681 179.385 177.584 0.201 0.000 1.065 120 A CA 0.066 52.352 52.037 0.414 0.000 0.786 120 A CB -0.145 19.045 19.000 0.318 0.000 0.985 120 A HN 0.814 nan 8.150 nan 0.000 0.518 121 S N 1.188 116.990 115.700 0.169 0.000 2.419 121 S HA -0.111 4.357 4.470 -0.004 0.000 0.233 121 S C 0.852 175.349 174.600 -0.171 0.000 1.016 121 S CA 0.696 58.930 58.200 0.058 0.000 0.974 121 S CB -0.348 62.925 63.200 0.122 0.000 0.786 121 S HN 0.831 nan 8.310 nan 0.000 0.492 122 c N 3.871 122.337 118.600 -0.222 0.000 2.667 122 c HA 0.272 4.840 4.570 -0.004 0.000 0.392 122 c C 0.915 174.853 174.090 -0.252 0.000 1.332 122 c CA -0.779 55.311 56.329 -0.399 0.000 1.594 122 c CB -1.226 41.132 42.510 -0.253 0.000 2.345 122 c HN 0.448 nan 8.230 nan 0.000 0.594 123 Q N 1.638 121.252 119.800 -0.309 0.000 2.179 123 Q HA 0.122 4.460 4.340 -0.004 0.000 0.174 123 Q C 1.213 177.127 176.000 -0.144 0.000 1.044 123 Q CA -0.174 55.528 55.803 -0.169 0.000 1.105 123 Q CB 0.274 28.931 28.738 -0.135 0.000 1.213 123 Q HN 0.758 nan 8.270 nan 0.000 0.574 124 D N -0.773 119.569 120.400 -0.096 0.000 2.120 124 D HA -0.080 4.558 4.640 -0.004 0.000 0.202 124 D C 1.184 177.433 176.300 -0.084 0.000 0.972 124 D CA 0.837 54.791 54.000 -0.076 0.000 0.837 124 D CB 0.282 41.050 40.800 -0.052 0.000 0.989 124 D HN 0.143 nan 8.370 nan 0.000 0.469 125 M N 0.884 120.434 119.600 -0.083 0.000 2.628 125 M HA 0.165 4.643 4.480 -0.004 0.000 0.232 125 M C -0.020 176.226 176.300 -0.090 0.000 1.128 125 M CA 0.228 55.483 55.300 -0.076 0.000 1.040 125 M CB -0.617 31.950 32.600 -0.054 0.000 1.608 125 M HN -0.141 nan 8.290 nan 0.000 0.507 126 S N -0.458 115.156 115.700 -0.143 0.000 2.533 126 S HA 0.064 4.532 4.470 -0.004 0.000 0.282 126 S C 1.189 175.727 174.600 -0.103 0.000 1.304 126 S CA -0.222 57.874 58.200 -0.173 0.000 1.063 126 S CB 0.228 63.153 63.200 -0.459 0.000 0.881 126 S HN 0.612 nan 8.310 nan 0.000 0.493 127 c N 2.206 120.795 118.600 -0.018 0.000 4.326 127 c HA -0.218 4.350 4.570 -0.004 0.000 0.284 127 c C 1.149 175.148 174.090 -0.152 0.000 1.419 127 c CA 0.290 56.572 56.329 -0.078 0.000 1.920 127 c CB -3.240 39.194 42.510 -0.127 0.000 1.306 127 c HN 1.124 nan 8.230 nan 0.000 0.786 128 S N -1.014 114.612 115.700 -0.123 0.000 3.445 128 S HA -0.278 4.189 4.470 -0.004 0.000 0.319 128 S C 0.627 175.130 174.600 -0.162 0.000 1.209 128 S CA 1.567 59.685 58.200 -0.137 0.000 0.934 128 S CB -0.986 62.121 63.200 -0.154 0.000 0.999 128 S HN 1.007 nan 8.310 nan 0.000 0.582 129 K N -1.073 119.237 120.400 -0.151 0.000 3.020 129 K HA -0.279 4.039 4.320 -0.004 0.000 0.266 129 K C 0.317 176.812 176.600 -0.175 0.000 1.067 129 K CA 1.477 57.693 56.287 -0.118 0.000 0.780 129 K CB -1.226 31.230 32.500 -0.074 0.000 1.220 129 K HN 0.740 nan 8.250 nan 0.000 0.483 130 Q N -0.816 118.768 119.800 -0.360 0.000 2.110 130 Q HA 0.252 4.590 4.340 -0.004 0.000 0.232 130 Q C 0.423 175.879 176.000 -0.908 0.000 0.810 130 Q CA 0.103 55.512 55.803 -0.657 0.000 1.083 130 Q CB 1.888 30.053 28.738 -0.955 0.000 1.193 130 Q HN 0.405 nan 8.270 nan 0.000 0.471 131 G N 0.509 108.604 108.800 -1.176 0.000 2.495 131 G HA2 0.242 4.200 3.960 -0.004 0.000 0.294 131 G HA3 0.242 4.200 3.960 -0.004 0.000 0.294 131 G C -2.025 172.354 174.900 -0.868 0.000 1.397 131 G CA -0.665 43.626 45.100 -1.349 0.000 0.790 131 G HN 0.054 nan 8.290 nan 0.000 0.486 132 E N -0.977 118.946 120.200 -0.461 0.000 2.231 132 E HA 0.481 4.829 4.350 -0.004 0.000 0.277 132 E C -0.641 175.898 176.600 -0.101 0.000 0.999 132 E CA -0.667 55.652 56.400 -0.136 0.000 0.827 132 E CB 1.570 31.282 29.700 0.019 0.000 1.101 132 E HN 0.531 nan 8.360 nan 0.000 0.393 133 c N 5.698 124.256 118.600 -0.070 0.000 2.307 133 c HA 0.506 5.074 4.570 -0.004 0.000 0.340 133 c C -0.973 173.086 174.090 -0.052 0.000 1.275 133 c CA -0.582 55.715 56.329 -0.053 0.000 1.811 133 c CB -0.969 41.464 42.510 -0.129 0.000 2.372 133 c HN 0.618 nan 8.230 nan 0.000 0.531 134 L N 6.524 127.727 121.223 -0.033 0.000 2.313 134 L HA 0.464 4.802 4.340 -0.004 0.000 0.283 134 L C 0.272 177.033 176.870 -0.182 0.000 1.013 134 L CA 0.217 54.992 54.840 -0.108 0.000 0.816 134 L CB 1.338 43.338 42.059 -0.097 0.000 1.236 134 L HN 0.609 nan 8.230 nan 0.000 0.419 135 E N 1.894 121.861 120.200 -0.388 0.000 2.373 135 E HA 0.416 4.764 4.350 -0.004 0.000 0.267 135 E C 0.013 176.149 176.600 -0.775 0.000 1.032 135 E CA 0.018 55.998 56.400 -0.700 0.000 0.889 135 E CB 1.244 30.135 29.700 -1.348 0.000 0.984 135 E HN 0.682 nan 8.360 nan 0.000 0.425 136 T N -1.941 112.211 114.554 -0.671 0.000 2.831 136 T HA 0.510 4.858 4.350 -0.004 0.000 0.287 136 T C 0.512 174.932 174.700 -0.468 0.000 1.070 136 T CA -0.881 60.932 62.100 -0.477 0.000 1.010 136 T CB 0.483 69.185 68.868 -0.276 0.000 1.264 136 T HN 0.320 nan 8.240 nan 0.000 0.532 137 I N 2.041 122.457 120.570 -0.257 0.000 2.574 137 I HA 0.322 4.490 4.170 -0.004 0.000 0.291 137 I C 1.527 177.518 176.117 -0.210 0.000 1.131 137 I CA 0.919 62.098 61.300 -0.201 0.000 1.352 137 I CB -0.597 37.221 38.000 -0.303 0.000 1.431 137 I HN 1.186 nan 8.210 nan 0.000 0.543 138 G N 3.999 112.701 108.800 -0.164 0.000 2.221 138 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.265 138 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.265 138 G C -0.067 174.797 174.900 -0.060 0.000 1.041 138 G CA 0.611 45.659 45.100 -0.086 0.000 0.807 138 G HN 0.755 nan 8.290 nan 0.000 0.502 139 N N -1.617 117.033 118.700 -0.083 0.000 3.283 139 N HA 0.487 5.225 4.740 -0.004 0.000 0.337 139 N C -0.925 174.585 175.510 -0.001 0.000 1.335 139 N CA 0.342 53.379 53.050 -0.021 0.000 0.838 139 N CB -0.011 38.401 38.487 -0.125 0.000 1.878 139 N HN 1.069 nan 8.380 nan 0.000 0.394 140 Y N -2.405 117.789 120.300 -0.176 0.000 2.750 140 Y HA 0.742 5.290 4.550 -0.003 0.000 0.335 140 Y C -0.882 174.928 175.900 -0.149 0.000 1.252 140 Y CA -0.348 57.632 58.100 -0.199 0.000 1.064 140 Y CB 0.633 38.986 38.460 -0.179 0.000 1.321 140 Y HN 0.659 nan 8.280 nan 0.000 0.451 141 T N -1.661 112.838 114.554 -0.092 0.000 2.804 141 T HA 0.778 5.126 4.350 -0.004 0.000 0.290 141 T C -1.397 173.314 174.700 0.020 0.000 1.099 141 T CA -0.810 61.213 62.100 -0.129 0.000 1.011 141 T CB 1.421 70.219 68.868 -0.118 0.000 1.291 141 T HN 0.976 nan 8.240 nan 0.000 0.523 142 c N 1.214 119.800 118.600 -0.023 0.000 2.547 142 c HA 0.798 5.366 4.570 -0.004 0.000 0.313 142 c C -0.039 174.025 174.090 -0.045 0.000 1.191 142 c CA -0.702 55.613 56.329 -0.023 0.000 1.474 142 c CB 1.413 43.909 42.510 -0.023 0.000 2.081 142 c HN 0.935 nan 8.230 nan 0.000 0.476 143 S N 1.615 117.273 115.700 -0.069 0.000 2.520 143 S HA 0.343 4.811 4.470 -0.004 0.000 0.324 143 S C -0.077 174.453 174.600 -0.115 0.000 1.069 143 S CA -0.404 57.769 58.200 -0.046 0.000 1.121 143 S CB 0.239 63.431 63.200 -0.014 0.000 0.971 143 S HN 0.827 nan 8.310 nan 0.000 0.463 144 c N 3.429 121.992 118.600 -0.063 0.000 2.657 144 c HA 0.340 4.907 4.570 -0.004 0.000 0.404 144 c C 0.386 174.499 174.090 0.037 0.000 1.291 144 c CA -0.751 55.524 56.329 -0.090 0.000 2.218 144 c CB -0.978 41.587 42.510 0.092 0.000 2.687 144 c HN 0.667 nan 8.230 nan 0.000 0.634 145 Y N 1.040 121.427 120.300 0.145 0.000 2.300 145 Y HA 0.323 4.871 4.550 -0.004 0.000 0.328 145 Y C -1.590 174.499 175.900 0.316 0.000 1.270 145 Y CA -2.475 55.737 58.100 0.186 0.000 1.352 145 Y CB -0.667 37.876 38.460 0.138 0.000 1.286 145 Y HN 0.490 nan 8.280 nan 0.000 0.536 146 P HA 0.068 nan 4.420 nan 0.000 0.263 146 P C 0.633 178.071 177.300 0.230 0.000 1.175 146 P CA 2.009 65.260 63.100 0.251 0.000 0.761 146 P CB 0.317 32.116 31.700 0.166 0.000 0.794 147 G N 0.826 109.679 108.800 0.090 0.000 2.176 147 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.253 147 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.253 147 G C -0.172 174.513 174.900 -0.359 0.000 0.979 147 G CA -0.458 44.555 45.100 -0.144 0.000 0.641 147 G HN 0.414 nan 8.290 nan 0.000 0.530 148 F N -0.052 120.014 119.950 0.193 0.000 2.563 148 F HA 0.791 5.316 4.527 -0.003 0.000 0.316 148 F C 0.217 176.164 175.800 0.245 0.000 1.076 148 F CA -1.054 57.040 58.000 0.158 0.000 0.921 148 F CB 1.754 40.794 39.000 0.068 0.000 1.209 148 F HN 0.316 nan 8.300 nan 0.000 0.462 149 Y N -0.687 119.773 120.300 0.266 0.000 2.705 149 Y HA 0.910 5.458 4.550 -0.003 0.000 0.332 149 Y C -0.281 175.774 175.900 0.258 0.000 1.221 149 Y CA -1.818 56.402 58.100 0.199 0.000 1.059 149 Y CB 1.387 39.928 38.460 0.135 0.000 1.298 149 Y HN 1.069 nan 8.280 nan 0.000 0.459 150 G N 0.241 109.276 108.800 0.390 0.000 2.570 150 G HA2 0.010 3.968 3.960 -0.004 0.000 0.686 150 G HA3 0.010 3.968 3.960 -0.004 0.000 0.686 150 G C -2.527 172.458 174.900 0.142 0.000 1.257 150 G CA -0.562 44.731 45.100 0.322 0.000 0.846 150 G HN 0.671 nan 8.290 nan 0.000 0.627 151 P HA -0.019 nan 4.420 nan 0.000 0.219 151 P C 0.711 177.998 177.300 -0.021 0.000 1.146 151 P CA 1.441 64.552 63.100 0.018 0.000 0.808 151 P CB 0.288 31.989 31.700 0.002 0.000 0.779 152 E N -1.767 118.411 120.200 -0.037 0.000 2.651 152 E HA 0.154 4.502 4.350 -0.004 0.000 0.208 152 E C 0.075 176.622 176.600 -0.088 0.000 0.997 152 E CA -0.381 55.989 56.400 -0.050 0.000 1.020 152 E CB -0.602 29.061 29.700 -0.062 0.000 1.052 152 E HN 0.134 nan 8.360 nan 0.000 0.465 153 c N 2.396 120.961 118.600 -0.057 0.000 4.274 153 c HA -0.154 4.413 4.570 -0.004 0.000 0.297 153 c C 1.901 175.935 174.090 -0.094 0.000 1.446 153 c CA 1.171 57.478 56.329 -0.037 0.000 2.016 153 c CB -2.040 40.407 42.510 -0.106 0.000 1.273 153 c HN 0.570 nan 8.230 nan 0.000 0.782 154 E N -0.831 119.224 120.200 -0.241 0.000 2.427 154 E HA -0.074 4.274 4.350 -0.004 0.000 0.196 154 E C 0.112 176.423 176.600 -0.481 0.000 1.028 154 E CA 0.985 57.155 56.400 -0.384 0.000 0.864 154 E CB 0.009 29.388 29.700 -0.535 0.000 0.813 154 E HN 0.762 nan 8.360 nan 0.000 0.514 155 Y N 0.464 120.596 120.300 -0.281 0.000 2.361 155 Y HA 0.391 4.939 4.550 -0.003 0.000 0.332 155 Y C 0.171 175.835 175.900 -0.393 0.000 1.101 155 Y CA -1.138 56.658 58.100 -0.507 0.000 1.137 155 Y CB 1.942 39.698 38.460 -1.172 0.000 1.207 155 Y HN -0.285 nan 8.280 nan 0.000 0.463 156 V N 4.548 124.427 119.914 -0.060 0.000 2.378 156 V HA 0.404 4.522 4.120 -0.004 0.000 0.288 156 V C -0.034 176.061 176.094 0.002 0.000 1.016 156 V CA -1.388 60.856 62.300 -0.092 0.000 0.840 156 V CB 0.981 32.774 31.823 -0.050 0.000 0.994 156 V HN 0.637 nan 8.190 nan 0.000 0.431 157 R N 2.572 123.092 120.500 0.034 0.000 2.583 157 R HA 0.035 4.373 4.340 -0.004 0.000 0.274 157 R C 0.668 176.975 176.300 0.011 0.000 0.998 157 R CA 0.128 56.290 56.100 0.102 0.000 1.081 157 R CB 0.502 30.823 30.300 0.035 0.000 0.940 157 R HN 0.669 nan 8.270 nan 0.000 0.413 158 D N 1.205 121.625 120.400 0.033 0.000 2.120 158 D HA -0.056 4.582 4.640 -0.004 0.000 0.202 158 D C 0.420 176.716 176.300 -0.006 0.000 0.972 158 D CA 1.499 55.505 54.000 0.010 0.000 0.837 158 D CB 0.158 40.969 40.800 0.019 0.000 0.989 158 D HN 0.750 nan 8.370 nan 0.000 0.469 159 D N -0.342 120.053 120.400 -0.008 0.000 2.248 159 D HA 0.510 5.148 4.640 -0.004 0.000 0.246 159 D C -0.124 176.165 176.300 -0.019 0.000 1.027 159 D CA 0.013 54.006 54.000 -0.013 0.000 0.853 159 D CB 0.799 41.592 40.800 -0.011 0.000 1.243 159 D HN 0.152 nan 8.370 nan 0.000 0.462 160 D N 0.000 120.389 120.400 -0.018 0.000 6.856 160 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 160 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 160 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 160 D HN 0.000 nan 8.370 nan 0.000 0.683