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 1uuz_1_C DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.620 176.600 0.033 0.000 0.988 1 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 1 K CB 0.000 32.420 32.500 -0.134 0.000 1.064 2 V N 4.595 124.516 119.914 0.011 0.000 2.334 2 V HA 0.411 4.531 4.120 0.000 0.000 0.281 2 V C -0.340 175.803 176.094 0.082 0.000 1.016 2 V CA -0.622 61.748 62.300 0.117 0.000 0.832 2 V CB 0.413 32.304 31.823 0.113 0.000 0.999 2 V HN 0.580 nan 8.190 nan 0.000 0.439 3 F N 2.705 122.700 119.950 0.074 0.000 2.506 3 F HA 0.474 5.001 4.527 0.000 0.000 0.351 3 F C 1.400 177.180 175.800 -0.033 0.000 1.136 3 F CA 0.793 58.778 58.000 -0.024 0.000 1.298 3 F CB 0.713 39.626 39.000 -0.144 0.000 1.145 3 F HN 0.547 nan 8.300 nan 0.000 0.593 4 G N 2.271 111.142 108.800 0.119 0.000 2.539 4 G HA2 0.193 4.153 3.960 0.000 0.000 0.258 4 G HA3 0.193 4.153 3.960 0.000 0.000 0.258 4 G C 0.781 175.661 174.900 -0.033 0.000 1.202 4 G CA -0.582 44.567 45.100 0.081 0.000 0.851 4 G HN 0.795 nan 8.290 nan 0.000 0.556 5 R N 0.279 120.786 120.500 0.011 0.000 2.082 5 R HA -0.143 4.197 4.340 0.000 0.000 0.234 5 R C 2.358 178.612 176.300 -0.076 0.000 1.136 5 R CA 2.257 58.314 56.100 -0.072 0.000 0.935 5 R CB -0.669 29.776 30.300 0.241 0.000 0.842 5 R HN 0.542 nan 8.270 nan 0.000 0.430 6 c N 0.621 119.230 118.600 0.015 0.000 2.435 6 c HA -0.024 4.546 4.570 0.000 0.000 0.279 6 c C 2.535 176.632 174.090 0.012 0.000 1.321 6 c CA 0.760 57.102 56.329 0.022 0.000 1.752 6 c CB -0.782 41.750 42.510 0.037 0.000 1.959 6 c HN 0.666 nan 8.230 nan 0.000 0.500 7 E N 0.651 120.872 120.200 0.035 0.000 2.077 7 E HA -0.238 4.112 4.350 0.000 0.000 0.193 7 E C 2.046 178.711 176.600 0.107 0.000 0.989 7 E CA 1.130 57.593 56.400 0.104 0.000 0.800 7 E CB -0.173 29.623 29.700 0.160 0.000 0.746 7 E HN 0.507 nan 8.360 nan 0.000 0.452 8 L N 0.859 122.067 121.223 -0.026 0.000 2.056 8 L HA -0.012 4.328 4.340 0.000 0.000 0.207 8 L C 2.321 179.050 176.870 -0.235 0.000 1.078 8 L CA 2.062 56.698 54.840 -0.340 0.000 0.749 8 L CB -0.755 40.918 42.059 -0.643 0.000 0.901 8 L HN 0.188 nan 8.230 nan 0.000 0.433 9 A N -0.269 122.467 122.820 -0.140 0.000 1.883 9 A HA -0.200 4.120 4.320 0.000 0.000 0.217 9 A C 2.469 180.030 177.584 -0.040 0.000 1.186 9 A CA 2.189 54.195 52.037 -0.052 0.000 0.624 9 A CB -1.299 17.712 19.000 0.018 0.000 0.822 9 A HN 0.584 nan 8.150 nan 0.000 0.444 10 A N -0.223 122.583 122.820 -0.024 0.000 1.883 10 A HA 0.111 4.432 4.320 0.000 0.000 0.217 10 A C 2.560 180.125 177.584 -0.031 0.000 1.186 10 A CA 2.441 54.469 52.037 -0.015 0.000 0.624 10 A CB -1.182 17.822 19.000 0.007 0.000 0.822 10 A HN 1.168 nan 8.150 nan 0.000 0.444 11 A N -0.536 122.268 122.820 -0.027 0.000 1.883 11 A HA -0.171 4.149 4.320 0.000 0.000 0.217 11 A C 2.288 179.876 177.584 0.007 0.000 1.186 11 A CA 1.980 54.018 52.037 0.003 0.000 0.624 11 A CB -0.602 18.391 19.000 -0.012 0.000 0.822 11 A HN 0.553 nan 8.150 nan 0.000 0.444 12 M N -0.844 118.700 119.600 -0.093 0.000 2.159 12 M HA -0.168 4.312 4.480 0.000 0.000 0.263 12 M C 2.293 178.522 176.300 -0.118 0.000 1.063 12 M CA 2.055 57.275 55.300 -0.132 0.000 1.110 12 M CB -0.351 32.142 32.600 -0.179 0.000 1.374 12 M HN 0.498 nan 8.290 nan 0.000 0.411 13 K N 0.719 121.069 120.400 -0.084 0.000 2.057 13 K HA -0.145 4.175 4.320 0.000 0.000 0.207 13 K C 1.981 178.523 176.600 -0.096 0.000 1.049 13 K CA 1.333 57.577 56.287 -0.072 0.000 0.931 13 K CB 0.005 32.484 32.500 -0.035 0.000 0.714 13 K HN 0.277 nan 8.250 nan 0.000 0.440 14 R N -0.564 119.859 120.500 -0.128 0.000 2.152 14 R HA -0.083 4.257 4.340 0.000 0.000 0.232 14 R C 1.375 177.482 176.300 -0.322 0.000 1.117 14 R CA 0.895 56.862 56.100 -0.221 0.000 0.981 14 R CB -0.175 29.957 30.300 -0.280 0.000 0.870 14 R HN 0.375 nan 8.270 nan 0.000 0.451 15 H N -0.739 118.250 119.070 -0.136 0.000 2.519 15 H HA 0.144 4.700 4.556 0.000 0.000 0.289 15 H C 0.988 176.188 175.328 -0.213 0.000 1.040 15 H CA 0.695 56.642 56.048 -0.168 0.000 1.165 15 H CB 0.749 30.392 29.762 -0.198 0.000 1.462 15 H HN 0.450 nan 8.280 nan 0.000 0.555 16 G N 1.205 109.940 108.800 -0.108 0.000 2.143 16 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 16 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 16 G C 1.090 175.879 174.900 -0.186 0.000 0.991 16 G CA 0.386 45.419 45.100 -0.110 0.000 0.689 16 G HN 0.438 nan 8.290 nan 0.000 0.522 17 L N -0.168 120.859 121.223 -0.327 0.000 2.341 17 L HA 0.160 4.500 4.340 0.000 0.000 0.214 17 L C 1.380 178.111 176.870 -0.231 0.000 1.115 17 L CA 0.372 54.856 54.840 -0.593 0.000 0.820 17 L CB -0.057 41.342 42.059 -1.100 0.000 0.944 17 L HN 0.275 nan 8.230 nan 0.000 0.452 18 D N 1.177 121.542 120.400 -0.058 0.000 2.451 18 D HA -0.095 4.545 4.640 0.000 0.000 0.254 18 D C 0.569 176.961 176.300 0.154 0.000 1.204 18 D CA 0.532 54.589 54.000 0.094 0.000 0.896 18 D CB 0.184 41.021 40.800 0.061 0.000 1.136 18 D HN 0.057 nan 8.370 nan 0.000 0.499 19 N N 2.072 120.925 118.700 0.255 0.000 2.828 19 N HA -0.303 4.437 4.740 0.000 0.000 0.248 19 N C -0.706 174.943 175.510 0.231 0.000 1.044 19 N CA 0.396 53.576 53.050 0.217 0.000 0.851 19 N CB -1.967 36.585 38.487 0.110 0.000 1.136 19 N HN 0.538 nan 8.380 nan 0.000 0.572 20 Y N 2.513 122.930 120.300 0.194 0.000 2.632 20 Y HA 0.002 4.552 4.550 0.000 0.000 0.329 20 Y C 1.374 177.451 175.900 0.294 0.000 1.174 20 Y CA 0.581 58.773 58.100 0.154 0.000 1.469 20 Y CB 0.423 38.889 38.460 0.010 0.000 1.242 20 Y HN 0.065 nan 8.280 nan 0.000 0.540 21 R N 3.512 123.848 120.500 -0.273 0.000 3.863 21 R HA -0.218 4.122 4.340 0.000 0.000 0.313 21 R C 1.025 177.197 176.300 -0.213 0.000 1.202 21 R CA 1.044 57.046 56.100 -0.164 0.000 0.852 21 R CB -2.246 28.109 30.300 0.092 0.000 1.292 21 R HN 1.472 nan 8.270 nan 0.000 0.519 22 G N -1.342 107.375 108.800 -0.138 0.000 2.157 22 G HA2 -0.366 3.594 3.960 0.000 0.000 0.248 22 G HA3 -0.366 3.594 3.960 0.000 0.000 0.248 22 G C -0.157 174.617 174.900 -0.209 0.000 0.979 22 G CA 0.463 45.442 45.100 -0.202 0.000 0.650 22 G HN 0.402 nan 8.290 nan 0.000 0.529 23 Y N 2.393 122.769 120.300 0.127 0.000 2.404 23 Y HA 0.513 5.063 4.550 0.000 0.000 0.344 23 Y C 1.285 177.333 175.900 0.246 0.000 0.970 23 Y CA -0.240 57.931 58.100 0.118 0.000 1.180 23 Y CB 1.083 39.504 38.460 -0.065 0.000 1.138 23 Y HN 0.367 nan 8.280 nan 0.000 0.510 24 S N 2.539 118.421 115.700 0.303 0.000 2.569 24 S HA -0.066 4.405 4.470 0.000 0.000 0.274 24 S C 1.212 176.023 174.600 0.353 0.000 1.353 24 S CA -0.736 57.627 58.200 0.272 0.000 1.023 24 S CB 0.721 64.037 63.200 0.193 0.000 0.876 24 S HN 0.789 nan 8.310 nan 0.000 0.540 25 L N 3.077 124.491 121.223 0.317 0.000 2.051 25 L HA -0.011 4.330 4.340 0.000 0.000 0.214 25 L C 2.470 179.525 176.870 0.309 0.000 1.076 25 L CA 2.606 57.649 54.840 0.339 0.000 0.758 25 L CB -1.564 40.608 42.059 0.189 0.000 0.890 25 L HN 1.013 nan 8.230 nan 0.000 0.433 26 G N -0.917 108.032 108.800 0.248 0.000 2.485 26 G HA2 -0.332 3.628 3.960 0.000 0.000 0.221 26 G HA3 -0.332 3.628 3.960 0.000 0.000 0.221 26 G C 1.484 176.463 174.900 0.131 0.000 1.115 26 G CA 0.913 46.164 45.100 0.252 0.000 0.751 26 G HN 0.523 nan 8.290 nan 0.000 0.567 27 N N 0.160 118.914 118.700 0.092 0.000 2.120 27 N HA -0.113 4.627 4.740 0.000 0.000 0.188 27 N C 1.961 177.272 175.510 -0.332 0.000 1.024 27 N CA 1.310 54.322 53.050 -0.062 0.000 0.852 27 N CB -0.268 38.120 38.487 -0.165 0.000 1.003 27 N HN 0.601 nan 8.380 nan 0.000 0.424 28 W N 1.089 122.318 121.300 -0.118 0.000 2.409 28 W HA 0.012 4.672 4.660 -0.000 0.000 0.299 28 W C 2.356 178.749 176.519 -0.208 0.000 1.203 28 W CA -0.025 57.176 57.345 -0.240 0.000 1.298 28 W CB -0.861 28.460 29.460 -0.231 0.000 1.127 28 W HN -0.207 nan 8.180 nan 0.000 0.528 29 V N -0.171 119.777 119.914 0.056 0.000 2.358 29 V HA -0.337 3.783 4.120 0.000 0.000 0.246 29 V C 2.249 178.205 176.094 -0.230 0.000 1.047 29 V CA 1.768 64.089 62.300 0.035 0.000 1.035 29 V CB -1.327 30.587 31.823 0.151 0.000 0.658 29 V HN 0.440 nan 8.190 nan 0.000 0.452 30 c N 0.586 118.793 118.600 -0.656 0.000 2.413 30 c HA -0.150 4.421 4.570 0.000 0.000 0.276 30 c C 3.122 176.930 174.090 -0.469 0.000 1.236 30 c CA 1.043 56.628 56.329 -1.241 0.000 1.735 30 c CB -1.240 40.704 42.510 -0.943 0.000 2.031 30 c HN 0.584 nan 8.230 nan 0.000 0.474 31 A N 0.387 123.057 122.820 -0.249 0.000 1.908 31 A HA 0.047 4.368 4.320 0.000 0.000 0.218 31 A C 2.490 180.000 177.584 -0.124 0.000 1.181 31 A CA 2.442 54.386 52.037 -0.155 0.000 0.627 31 A CB -1.223 17.571 19.000 -0.344 0.000 0.818 31 A HN 0.924 nan 8.150 nan 0.000 0.445 32 A N -0.432 122.326 122.820 -0.104 0.000 1.933 32 A HA -0.157 4.163 4.320 0.000 0.000 0.218 32 A C 2.076 179.607 177.584 -0.088 0.000 1.175 32 A CA 2.347 54.396 52.037 0.021 0.000 0.628 32 A CB -0.388 18.741 19.000 0.215 0.000 0.814 32 A HN 0.469 nan 8.150 nan 0.000 0.444 33 K N -0.740 119.444 120.400 -0.361 0.000 2.025 33 K HA -0.037 4.283 4.320 0.000 0.000 0.207 33 K C 1.449 177.764 176.600 -0.475 0.000 1.049 33 K CA 1.648 57.462 56.287 -0.790 0.000 0.933 33 K CB -0.587 31.354 32.500 -0.932 0.000 0.714 33 K HN 0.391 nan 8.250 nan 0.000 0.438 34 F N 1.213 121.005 119.950 -0.264 0.000 2.234 34 F HA -0.087 4.440 4.527 0.000 0.000 0.299 34 F C 2.208 177.959 175.800 -0.081 0.000 1.087 34 F CA 1.065 58.983 58.000 -0.137 0.000 1.340 34 F CB 0.068 39.000 39.000 -0.113 0.000 1.031 34 F HN 0.105 nan 8.300 nan 0.000 0.500 35 E N -0.654 119.599 120.200 0.089 0.000 2.122 35 E HA -0.055 4.295 4.350 0.000 0.000 0.190 35 E C 1.847 178.477 176.600 0.050 0.000 0.977 35 E CA 1.518 57.973 56.400 0.091 0.000 0.820 35 E CB -0.184 29.583 29.700 0.112 0.000 0.770 35 E HN 0.410 nan 8.360 nan 0.000 0.462 36 S N -0.878 114.825 115.700 0.004 0.000 2.820 36 S HA 0.095 4.566 4.470 0.000 0.000 0.265 36 S C 0.442 175.030 174.600 -0.020 0.000 1.043 36 S CA 0.248 58.459 58.200 0.019 0.000 1.245 36 S CB 0.100 63.346 63.200 0.077 0.000 1.187 36 S HN 0.102 nan 8.310 nan 0.000 0.673 37 N N 1.186 119.792 118.700 -0.156 0.000 2.741 37 N HA -0.236 4.504 4.740 0.000 0.000 0.250 37 N C -0.354 175.104 175.510 -0.087 0.000 1.115 37 N CA 1.030 53.930 53.050 -0.250 0.000 0.724 37 N CB -2.340 36.081 38.487 -0.111 0.000 1.090 37 N HN 0.638 nan 8.380 nan 0.000 0.558 38 F N -3.441 116.535 119.950 0.043 0.000 2.988 38 F HA -0.235 4.292 4.527 0.000 0.000 0.287 38 F C 0.681 176.569 175.800 0.146 0.000 0.781 38 F CA 0.590 58.644 58.000 0.090 0.000 1.221 38 F CB -2.172 36.909 39.000 0.136 0.000 1.392 38 F HN 0.408 nan 8.300 nan 0.000 0.425 39 N N 1.091 119.943 118.700 0.254 0.000 2.420 39 N HA 0.209 4.949 4.740 0.000 0.000 0.249 39 N C 1.319 176.941 175.510 0.186 0.000 1.033 39 N CA 0.816 53.984 53.050 0.196 0.000 0.944 39 N CB 1.199 39.757 38.487 0.119 0.000 1.113 39 N HN 0.290 nan 8.380 nan 0.000 0.502 40 T N 0.752 115.436 114.554 0.217 0.000 2.929 40 T HA -0.116 4.235 4.350 0.000 0.000 0.271 40 T C 1.002 175.790 174.700 0.146 0.000 1.085 40 T CA 1.204 63.420 62.100 0.194 0.000 1.125 40 T CB 0.016 69.021 68.868 0.228 0.000 0.874 40 T HN 0.548 nan 8.240 nan 0.000 0.494 41 Q N 0.675 120.548 119.800 0.122 0.000 2.280 41 Q HA 0.491 4.831 4.340 0.000 0.000 0.201 41 Q C 0.580 176.636 176.000 0.093 0.000 0.890 41 Q CA -0.285 55.581 55.803 0.105 0.000 0.947 41 Q CB 0.438 29.224 28.738 0.080 0.000 1.081 41 Q HN 0.681 nan 8.270 nan 0.000 0.502 42 A N 1.704 124.577 122.820 0.089 0.000 2.401 42 A HA 0.394 4.714 4.320 0.000 0.000 0.259 42 A C 0.327 177.929 177.584 0.030 0.000 1.103 42 A CA 0.048 52.119 52.037 0.056 0.000 0.789 42 A CB 0.326 19.359 19.000 0.055 0.000 1.035 42 A HN 0.188 nan 8.150 nan 0.000 0.491 43 T N -0.133 114.405 114.554 -0.027 0.000 2.912 43 T HA 0.549 4.899 4.350 0.000 0.000 0.299 43 T C -0.873 173.751 174.700 -0.127 0.000 1.052 43 T CA -0.800 61.210 62.100 -0.151 0.000 0.996 43 T CB 1.314 70.044 68.868 -0.229 0.000 1.070 43 T HN 0.681 nan 8.240 nan 0.000 0.465 44 N N 1.527 120.129 118.700 -0.164 0.000 2.442 44 N HA 0.287 5.027 4.740 0.000 0.000 0.274 44 N C -0.582 174.860 175.510 -0.112 0.000 1.002 44 N CA -0.866 52.128 53.050 -0.093 0.000 0.910 44 N CB 0.800 39.261 38.487 -0.043 0.000 1.244 44 N HN 0.363 nan 8.380 nan 0.000 0.492 45 R N 2.381 122.834 120.500 -0.079 0.000 2.316 45 R HA 0.156 4.496 4.340 0.000 0.000 0.314 45 R C -0.463 175.816 176.300 -0.035 0.000 1.069 45 R CA -0.055 56.007 56.100 -0.063 0.000 0.959 45 R CB -0.393 29.883 30.300 -0.040 0.000 0.987 45 R HN 0.655 nan 8.270 nan 0.000 0.446 46 N N -0.085 118.597 118.700 -0.030 0.000 2.515 46 N HA 0.027 4.767 4.740 0.000 0.000 0.279 46 N C 1.357 176.862 175.510 -0.008 0.000 1.164 46 N CA -0.107 52.937 53.050 -0.010 0.000 0.982 46 N CB 1.072 39.559 38.487 -0.000 0.000 1.170 46 N HN 0.499 nan 8.380 nan 0.000 0.474 47 T N -1.870 112.683 114.554 -0.001 0.000 2.759 47 T HA -0.244 4.106 4.350 0.000 0.000 0.269 47 T C 1.237 175.932 174.700 -0.007 0.000 1.042 47 T CA 1.656 63.755 62.100 -0.002 0.000 1.140 47 T CB -0.370 68.500 68.868 0.003 0.000 0.864 47 T HN 0.701 nan 8.240 nan 0.000 0.455 48 D N 1.145 121.540 120.400 -0.009 0.000 2.348 48 D HA 0.192 4.832 4.640 0.000 0.000 0.216 48 D C 1.741 178.023 176.300 -0.030 0.000 0.970 48 D CA 1.027 55.015 54.000 -0.020 0.000 0.889 48 D CB -0.733 40.053 40.800 -0.025 0.000 0.912 48 D HN 0.731 nan 8.370 nan 0.000 0.524 49 G N -0.395 108.391 108.800 -0.025 0.000 2.284 49 G HA2 -0.220 3.740 3.960 0.000 0.000 0.201 49 G HA3 -0.220 3.740 3.960 0.000 0.000 0.201 49 G C 0.470 175.357 174.900 -0.021 0.000 0.998 49 G CA 0.247 45.332 45.100 -0.024 0.000 0.651 49 G HN 0.755 nan 8.290 nan 0.000 0.489 50 S N -0.113 115.571 115.700 -0.028 0.000 2.641 50 S HA 0.764 5.234 4.470 0.000 0.000 0.261 50 S C -0.018 174.580 174.600 -0.003 0.000 1.257 50 S CA 0.735 58.929 58.200 -0.009 0.000 0.983 50 S CB 1.907 65.088 63.200 -0.032 0.000 0.990 50 S HN 0.732 nan 8.310 nan 0.000 0.572 51 T N 0.806 115.370 114.554 0.016 0.000 2.916 51 T HA 0.480 4.830 4.350 0.000 0.000 0.305 51 T C -1.783 172.800 174.700 -0.195 0.000 1.119 51 T CA -0.675 61.330 62.100 -0.158 0.000 1.008 51 T CB 1.555 70.218 68.868 -0.342 0.000 1.129 51 T HN 0.605 nan 8.240 nan 0.000 0.480 52 D N 1.220 121.468 120.400 -0.254 0.000 2.177 52 D HA 0.486 5.127 4.640 0.000 0.000 0.247 52 D C -0.986 175.144 176.300 -0.284 0.000 1.063 52 D CA 0.098 54.042 54.000 -0.092 0.000 0.867 52 D CB 0.779 41.582 40.800 0.004 0.000 1.168 52 D HN 0.375 nan 8.370 nan 0.000 0.445 53 Y N 0.497 120.863 120.300 0.111 0.000 2.409 53 Y HA 0.530 5.080 4.550 0.000 0.000 0.343 53 Y C 1.138 177.098 175.900 0.101 0.000 0.973 53 Y CA -0.443 57.714 58.100 0.096 0.000 1.064 53 Y CB 2.107 40.620 38.460 0.088 0.000 1.207 53 Y HN 0.620 nan 8.280 nan 0.000 0.452 54 G N 1.777 110.720 108.800 0.237 0.000 2.750 54 G HA2 -0.279 3.681 3.960 0.000 0.000 0.228 54 G HA3 -0.279 3.681 3.960 0.000 0.000 0.228 54 G C 0.827 175.813 174.900 0.143 0.000 1.367 54 G CA -0.104 45.102 45.100 0.177 0.000 0.871 54 G HN 1.115 nan 8.290 nan 0.000 0.560 55 I N -2.159 118.484 120.570 0.121 0.000 2.335 55 I HA 0.014 4.184 4.170 0.000 0.000 0.251 55 I C 2.092 178.262 176.117 0.088 0.000 1.129 55 I CA 1.843 63.208 61.300 0.108 0.000 1.402 55 I CB -0.356 37.680 38.000 0.060 0.000 1.069 55 I HN 0.325 nan 8.210 nan 0.000 0.424 56 L N 0.790 122.073 121.223 0.101 0.000 2.728 56 L HA 0.207 4.547 4.340 0.000 0.000 0.238 56 L C 0.169 177.231 176.870 0.320 0.000 1.143 56 L CA -0.128 54.791 54.840 0.133 0.000 0.937 56 L CB -0.116 42.002 42.059 0.098 0.000 1.225 56 L HN 0.274 nan 8.230 nan 0.000 0.507 57 Q N 1.241 121.182 119.800 0.235 0.000 2.431 57 Q HA -0.188 4.152 4.340 0.000 0.000 0.344 57 Q C -0.208 175.953 176.000 0.268 0.000 1.384 57 Q CA 1.012 56.949 55.803 0.223 0.000 0.984 57 Q CB -1.623 27.228 28.738 0.189 0.000 1.204 57 Q HN 0.503 nan 8.270 nan 0.000 0.392 58 I N 0.986 121.725 120.570 0.283 0.000 2.416 58 I HA 0.072 4.242 4.170 0.000 0.000 0.288 58 I C 1.243 177.565 176.117 0.342 0.000 1.051 58 I CA 0.025 61.475 61.300 0.250 0.000 1.375 58 I CB 0.645 38.769 38.000 0.207 0.000 1.407 58 I HN 0.207 nan 8.210 nan 0.000 0.516 59 N N 3.137 122.064 118.700 0.378 0.000 2.529 59 N HA 0.027 4.767 4.740 0.000 0.000 0.278 59 N C 1.052 176.799 175.510 0.395 0.000 1.146 59 N CA -0.261 53.016 53.050 0.378 0.000 0.980 59 N CB 0.933 39.618 38.487 0.331 0.000 1.124 59 N HN 0.695 nan 8.380 nan 0.000 0.458 60 S N 2.692 118.564 115.700 0.286 0.000 2.561 60 S HA -0.031 4.439 4.470 0.000 0.000 0.225 60 S C 1.672 176.241 174.600 -0.052 0.000 0.977 60 S CA 0.123 58.423 58.200 0.167 0.000 0.926 60 S CB 0.030 63.367 63.200 0.228 0.000 0.769 60 S HN 0.621 nan 8.310 nan 0.000 0.533 61 R N -0.267 120.142 120.500 -0.152 0.000 2.096 61 R HA -0.037 4.303 4.340 0.000 0.000 0.235 61 R C 0.820 176.540 176.300 -0.966 0.000 1.127 61 R CA 2.001 57.743 56.100 -0.596 0.000 0.968 61 R CB -0.031 29.873 30.300 -0.660 0.000 0.861 61 R HN 0.682 nan 8.270 nan 0.000 0.440 62 W N -3.755 117.343 121.300 -0.337 0.000 2.977 62 W HA 0.234 4.895 4.660 0.000 0.000 0.236 62 W C 0.957 176.998 176.519 -0.798 0.000 1.053 62 W CA -0.849 56.080 57.345 -0.693 0.000 1.375 62 W CB -0.315 28.463 29.460 -1.136 0.000 0.814 62 W HN -0.011 nan 8.180 nan 0.000 0.713 63 W N 0.836 122.254 121.300 0.197 0.000 2.872 63 W HA 0.308 4.969 4.660 0.000 0.000 0.266 63 W C 0.893 177.446 176.519 0.057 0.000 1.276 63 W CA 0.239 57.655 57.345 0.119 0.000 1.471 63 W CB -0.223 29.303 29.460 0.109 0.000 1.071 63 W HN -0.247 nan 8.180 nan 0.000 0.619 64 c N -1.440 117.266 118.600 0.175 0.000 3.241 64 c HA 0.599 5.169 4.570 0.000 0.000 0.312 64 c C -0.701 173.383 174.090 -0.010 0.000 1.350 64 c CA -1.451 54.917 56.329 0.065 0.000 1.415 64 c CB 1.037 43.559 42.510 0.020 0.000 1.770 64 c HN 0.243 nan 8.230 nan 0.000 0.466 65 N N 0.707 119.380 118.700 -0.046 0.000 2.444 65 N HA 0.455 5.195 4.740 0.000 0.000 0.262 65 N C -0.089 175.371 175.510 -0.084 0.000 0.974 65 N CA -0.241 52.776 53.050 -0.054 0.000 0.933 65 N CB 0.852 39.314 38.487 -0.041 0.000 1.137 65 N HN 0.854 nan 8.380 nan 0.000 0.498 66 D N 2.747 123.108 120.400 -0.065 0.000 2.431 66 D HA 0.160 4.800 4.640 0.000 0.000 0.213 66 D C 1.155 177.448 176.300 -0.012 0.000 1.130 66 D CA -0.044 53.920 54.000 -0.060 0.000 0.834 66 D CB -0.018 40.782 40.800 -0.001 0.000 0.985 66 D HN 0.706 nan 8.370 nan 0.000 0.504 67 G N 2.058 110.847 108.800 -0.018 0.000 2.180 67 G HA2 -0.406 3.554 3.960 0.000 0.000 0.263 67 G HA3 -0.406 3.554 3.960 0.000 0.000 0.263 67 G C 0.924 175.822 174.900 -0.002 0.000 0.989 67 G CA 0.765 45.858 45.100 -0.012 0.000 0.692 67 G HN 0.650 nan 8.290 nan 0.000 0.526 68 R N -1.546 118.959 120.500 0.008 0.000 2.566 68 R HA 0.386 4.726 4.340 0.000 0.000 0.388 68 R C -0.029 176.271 176.300 -0.000 0.000 0.989 68 R CA 0.437 56.544 56.100 0.012 0.000 1.164 68 R CB 0.077 30.399 30.300 0.036 0.000 1.459 68 R HN 0.160 nan 8.270 nan 0.000 0.553 69 T N 2.442 116.986 114.554 -0.017 0.000 3.390 69 T HA 0.335 4.685 4.350 0.000 0.000 0.351 69 T C -2.635 172.020 174.700 -0.074 0.000 1.759 69 T CA -1.440 60.632 62.100 -0.047 0.000 1.561 69 T CB 1.294 70.130 68.868 -0.053 0.000 1.011 69 T HN -0.021 nan 8.240 nan 0.000 0.689 70 P HA 0.200 nan 4.420 nan 0.000 0.261 70 P C 1.222 178.467 177.300 -0.092 0.000 1.173 70 P CA 1.205 64.266 63.100 -0.065 0.000 0.760 70 P CB 0.212 31.883 31.700 -0.050 0.000 0.783 71 G N 1.769 110.515 108.800 -0.090 0.000 2.205 71 G HA2 -0.267 3.693 3.960 0.000 0.000 0.261 71 G HA3 -0.267 3.693 3.960 0.000 0.000 0.261 71 G C 0.656 175.461 174.900 -0.159 0.000 0.980 71 G CA 0.252 45.288 45.100 -0.107 0.000 0.632 71 G HN 0.592 nan 8.290 nan 0.000 0.533 72 S N 0.434 116.022 115.700 -0.187 0.000 2.617 72 S HA 0.642 5.112 4.470 0.000 0.000 0.259 72 S C 0.827 175.302 174.600 -0.208 0.000 1.301 72 S CA -0.236 57.800 58.200 -0.273 0.000 0.984 72 S CB 0.739 63.782 63.200 -0.262 0.000 0.954 72 S HN 0.463 nan 8.310 nan 0.000 0.572 73 R N 1.350 121.704 120.500 -0.244 0.000 2.758 73 R HA 0.442 4.782 4.340 0.000 0.000 0.265 73 R C -0.497 175.737 176.300 -0.110 0.000 1.016 73 R CA -0.700 55.319 56.100 -0.134 0.000 1.040 73 R CB 0.451 30.709 30.300 -0.069 0.000 1.152 73 R HN 0.586 nan 8.270 nan 0.000 0.503 74 N N 1.519 120.185 118.700 -0.056 0.000 2.733 74 N HA 0.145 4.885 4.740 0.000 0.000 0.271 74 N C 0.378 175.906 175.510 0.030 0.000 1.720 74 N CA -0.031 53.014 53.050 -0.009 0.000 0.803 74 N CB 0.071 38.553 38.487 -0.009 0.000 1.208 74 N HN 0.537 nan 8.380 nan 0.000 0.498 75 L N -0.719 120.520 121.223 0.026 0.000 2.191 75 L HA -0.100 4.240 4.340 0.000 0.000 0.212 75 L C 1.396 178.386 176.870 0.200 0.000 1.103 75 L CA 0.925 55.819 54.840 0.092 0.000 0.769 75 L CB -0.257 41.810 42.059 0.014 0.000 0.908 75 L HN 0.459 nan 8.230 nan 0.000 0.438 76 c N -0.533 118.218 118.600 0.251 0.000 2.626 76 c HA 0.117 4.687 4.570 0.000 0.000 0.266 76 c C 1.299 175.452 174.090 0.106 0.000 1.317 76 c CA -0.546 55.902 56.329 0.198 0.000 1.716 76 c CB -1.706 40.937 42.510 0.221 0.000 1.819 76 c HN 0.707 nan 8.230 nan 0.000 0.578 77 N N 1.298 120.048 118.700 0.084 0.000 2.667 77 N HA -0.201 4.540 4.740 0.000 0.000 0.263 77 N C -0.607 174.921 175.510 0.029 0.000 1.038 77 N CA 1.038 54.114 53.050 0.044 0.000 0.749 77 N CB -1.181 37.328 38.487 0.037 0.000 0.892 77 N HN 0.761 nan 8.380 nan 0.000 0.546 78 I N -3.380 117.204 120.570 0.023 0.000 2.918 78 I HA 0.693 4.863 4.170 0.000 0.000 0.301 78 I C -2.710 173.392 176.117 -0.026 0.000 1.312 78 I CA -2.287 59.013 61.300 0.000 0.000 1.007 78 I CB 2.663 40.665 38.000 0.004 0.000 1.281 78 I HN -0.184 nan 8.210 nan 0.000 0.440 79 P HA 0.177 nan 4.420 nan 0.000 0.275 79 P C 0.495 177.710 177.300 -0.141 0.000 1.227 79 P CA -0.224 62.828 63.100 -0.081 0.000 0.781 79 P CB 1.423 33.086 31.700 -0.063 0.000 0.906 80 c N 1.448 119.892 118.600 -0.261 0.000 2.410 80 c HA -0.130 4.440 4.570 0.000 0.000 0.281 80 c C 2.917 176.747 174.090 -0.433 0.000 1.318 80 c CA 1.762 57.782 56.329 -0.515 0.000 1.776 80 c CB -1.962 39.835 42.510 -1.188 0.000 1.942 80 c HN 0.705 nan 8.230 nan 0.000 0.508 81 S N 1.917 117.463 115.700 -0.256 0.000 2.419 81 S HA -0.120 4.350 4.470 0.000 0.000 0.235 81 S C 1.920 176.487 174.600 -0.054 0.000 1.019 81 S CA 1.290 59.425 58.200 -0.110 0.000 0.982 81 S CB -0.506 62.662 63.200 -0.055 0.000 0.789 81 S HN 0.666 nan 8.310 nan 0.000 0.490 82 A N 1.706 124.488 122.820 -0.064 0.000 2.070 82 A HA 0.187 4.507 4.320 0.000 0.000 0.220 82 A C 2.066 179.644 177.584 -0.011 0.000 1.159 82 A CA 1.079 53.098 52.037 -0.030 0.000 0.656 82 A CB -0.720 18.261 19.000 -0.031 0.000 0.800 82 A HN 0.591 nan 8.150 nan 0.000 0.453 83 L N -0.822 120.396 121.223 -0.009 0.000 2.599 83 L HA 0.134 4.475 4.340 0.000 0.000 0.230 83 L C 1.292 178.215 176.870 0.089 0.000 1.141 83 L CA 0.062 54.927 54.840 0.042 0.000 0.877 83 L CB -0.076 42.032 42.059 0.081 0.000 1.009 83 L HN 0.329 nan 8.230 nan 0.000 0.447 84 L N -1.806 119.465 121.223 0.081 0.000 2.693 84 L HA 0.172 4.512 4.340 0.000 0.000 0.235 84 L C 1.338 178.262 176.870 0.090 0.000 1.127 84 L CA -0.114 54.793 54.840 0.111 0.000 0.914 84 L CB 0.316 42.450 42.059 0.125 0.000 1.193 84 L HN 0.106 nan 8.230 nan 0.000 0.502 85 S N -0.567 115.173 115.700 0.067 0.000 2.589 85 S HA 0.047 4.517 4.470 0.000 0.000 0.265 85 S C 1.356 176.016 174.600 0.101 0.000 1.342 85 S CA -0.223 58.015 58.200 0.063 0.000 1.005 85 S CB 1.279 64.502 63.200 0.038 0.000 0.909 85 S HN 0.173 nan 8.310 nan 0.000 0.555 86 S N 1.071 116.825 115.700 0.089 0.000 2.562 86 S HA 0.057 4.527 4.470 0.000 0.000 0.221 86 S C 0.138 174.848 174.600 0.184 0.000 0.975 86 S CA 0.096 58.370 58.200 0.122 0.000 0.918 86 S CB -0.217 62.994 63.200 0.018 0.000 0.772 86 S HN 0.756 nan 8.310 nan 0.000 0.531 87 D N 1.862 122.328 120.400 0.110 0.000 2.396 87 D HA 0.139 4.779 4.640 0.000 0.000 0.225 87 D C 1.008 177.313 176.300 0.008 0.000 1.121 87 D CA -0.584 53.463 54.000 0.078 0.000 0.853 87 D CB 0.422 41.247 40.800 0.042 0.000 1.043 87 D HN 0.318 nan 8.370 nan 0.000 0.500 88 I N 0.961 121.503 120.570 -0.047 0.000 3.444 88 I HA -0.049 4.121 4.170 0.000 0.000 0.287 88 I C 1.132 177.036 176.117 -0.355 0.000 1.302 88 I CA -0.024 61.162 61.300 -0.190 0.000 1.368 88 I CB -0.311 37.519 38.000 -0.285 0.000 1.048 88 I HN 0.076 nan 8.210 nan 0.000 0.487 89 T N 2.048 116.367 114.554 -0.392 0.000 2.624 89 T HA -0.261 4.089 4.350 0.000 0.000 0.268 89 T C 2.162 176.717 174.700 -0.241 0.000 1.041 89 T CA 2.274 64.123 62.100 -0.419 0.000 1.159 89 T CB -0.342 68.413 68.868 -0.190 0.000 0.863 89 T HN 0.669 nan 8.240 nan 0.000 0.434 90 A N 1.109 123.845 122.820 -0.139 0.000 1.908 90 A HA -0.113 4.207 4.320 0.000 0.000 0.218 90 A C 2.639 180.172 177.584 -0.085 0.000 1.181 90 A CA 2.108 54.095 52.037 -0.084 0.000 0.627 90 A CB -0.900 18.073 19.000 -0.044 0.000 0.818 90 A HN 0.452 nan 8.150 nan 0.000 0.445 91 S N -0.614 115.028 115.700 -0.097 0.000 2.368 91 S HA -0.111 4.359 4.470 0.000 0.000 0.225 91 S C 1.899 176.420 174.600 -0.133 0.000 1.030 91 S CA 1.385 59.542 58.200 -0.073 0.000 0.999 91 S CB -0.390 62.774 63.200 -0.060 0.000 0.844 91 S HN 0.347 nan 8.310 nan 0.000 0.459 92 V N 2.686 122.458 119.914 -0.236 0.000 2.307 92 V HA -0.193 3.927 4.120 0.000 0.000 0.245 92 V C 1.882 177.804 176.094 -0.287 0.000 1.045 92 V CA 1.686 63.794 62.300 -0.320 0.000 1.024 92 V CB -0.924 30.657 31.823 -0.402 0.000 0.651 92 V HN 0.512 nan 8.190 nan 0.000 0.449 93 N N -0.865 117.705 118.700 -0.216 0.000 2.149 93 N HA -0.235 4.505 4.740 0.000 0.000 0.188 93 N C 1.889 177.333 175.510 -0.111 0.000 1.019 93 N CA 1.566 54.521 53.050 -0.158 0.000 0.857 93 N CB -0.279 38.149 38.487 -0.098 0.000 0.997 93 N HN 0.504 nan 8.380 nan 0.000 0.426 94 c N 0.738 119.291 118.600 -0.078 0.000 2.457 94 c HA 0.164 4.734 4.570 0.000 0.000 0.278 94 c C 2.882 176.915 174.090 -0.096 0.000 1.309 94 c CA 0.664 56.968 56.329 -0.041 0.000 1.735 94 c CB -1.102 41.414 42.510 0.010 0.000 1.992 94 c HN 0.464 nan 8.230 nan 0.000 0.493 95 A N 0.394 123.184 122.820 -0.050 0.000 1.933 95 A HA -0.178 4.142 4.320 0.000 0.000 0.218 95 A C 2.205 179.819 177.584 0.051 0.000 1.175 95 A CA 1.748 53.859 52.037 0.123 0.000 0.628 95 A CB -0.560 18.488 19.000 0.080 0.000 0.814 95 A HN 0.746 nan 8.150 nan 0.000 0.444 96 K N -0.175 120.123 120.400 -0.170 0.000 2.097 96 K HA -0.137 4.183 4.320 0.000 0.000 0.206 96 K C 2.020 178.656 176.600 0.059 0.000 1.049 96 K CA 1.638 57.805 56.287 -0.201 0.000 0.933 96 K CB -0.153 32.048 32.500 -0.498 0.000 0.717 96 K HN 0.449 nan 8.250 nan 0.000 0.442 97 K N 0.609 121.005 120.400 -0.006 0.000 2.097 97 K HA -0.047 4.274 4.320 0.000 0.000 0.205 97 K C 2.102 178.667 176.600 -0.058 0.000 1.050 97 K CA 1.010 57.319 56.287 0.037 0.000 0.938 97 K CB -0.072 32.477 32.500 0.082 0.000 0.718 97 K HN 0.097 nan 8.250 nan 0.000 0.442 98 I N 0.507 120.878 120.570 -0.332 0.000 2.142 98 I HA -0.247 3.923 4.170 0.000 0.000 0.240 98 I C 2.303 178.281 176.117 -0.232 0.000 1.078 98 I CA 0.989 61.884 61.300 -0.674 0.000 1.343 98 I CB -0.256 37.109 38.000 -1.059 0.000 1.046 98 I HN -0.022 nan 8.210 nan 0.000 0.405 99 V N -0.266 119.669 119.914 0.034 0.000 3.078 99 V HA -0.149 3.971 4.120 0.000 0.000 0.265 99 V C 1.934 178.124 176.094 0.160 0.000 1.122 99 V CA 1.855 64.257 62.300 0.171 0.000 1.141 99 V CB -0.081 31.999 31.823 0.428 0.000 0.735 99 V HN 0.353 nan 8.190 nan 0.000 0.498 100 S N -0.537 115.252 115.700 0.148 0.000 2.556 100 S HA 0.027 4.497 4.470 0.000 0.000 0.216 100 S C 1.394 176.047 174.600 0.089 0.000 0.970 100 S CA 0.442 58.718 58.200 0.127 0.000 0.912 100 S CB 0.016 63.310 63.200 0.157 0.000 0.790 100 S HN 0.702 nan 8.310 nan 0.000 0.504 101 D N 2.149 122.597 120.400 0.080 0.000 2.263 101 D HA -0.018 4.622 4.640 0.000 0.000 0.208 101 D C 1.201 177.533 176.300 0.052 0.000 0.971 101 D CA 1.237 55.295 54.000 0.097 0.000 0.867 101 D CB -0.197 40.695 40.800 0.153 0.000 0.929 101 D HN 0.490 nan 8.370 nan 0.000 0.492 102 G N 0.231 109.055 108.800 0.041 0.000 2.337 102 G HA2 -0.186 3.774 3.960 0.000 0.000 0.134 102 G HA3 -0.186 3.774 3.960 0.000 0.000 0.134 102 G C 0.282 175.193 174.900 0.020 0.000 1.052 102 G CA 0.097 45.214 45.100 0.027 0.000 0.737 102 G HN 0.341 nan 8.290 nan 0.000 0.485 103 N N -0.269 118.446 118.700 0.025 0.000 1.958 103 N HA 0.307 5.047 4.740 0.000 0.000 0.223 103 N C 1.240 176.774 175.510 0.041 0.000 1.395 103 N CA 1.493 54.557 53.050 0.023 0.000 0.737 103 N CB 0.609 39.092 38.487 -0.006 0.000 1.155 103 N HN 1.694 nan 8.380 nan 0.000 0.529 104 G N 1.893 110.731 108.800 0.063 0.000 2.601 104 G HA2 -0.320 3.640 3.960 0.000 0.000 0.261 104 G HA3 -0.320 3.640 3.960 0.000 0.000 0.261 104 G C 0.800 175.637 174.900 -0.106 0.000 1.289 104 G CA 0.308 45.461 45.100 0.088 0.000 0.920 104 G HN 0.219 nan 8.290 nan 0.000 0.571 105 M N 1.286 120.563 119.600 -0.539 0.000 2.686 105 M HA -0.008 4.472 4.480 0.000 0.000 0.246 105 M C 2.073 178.253 176.300 -0.200 0.000 1.096 105 M CA 0.612 55.443 55.300 -0.783 0.000 1.076 105 M CB -0.445 30.710 32.600 -2.409 0.000 1.504 105 M HN 0.508 nan 8.290 nan 0.000 0.524 106 N N 1.167 119.870 118.700 0.005 0.000 2.430 106 N HA -0.113 4.627 4.740 0.000 0.000 0.186 106 N C 1.602 177.162 175.510 0.083 0.000 1.032 106 N CA 1.188 54.359 53.050 0.201 0.000 0.893 106 N CB -0.122 38.460 38.487 0.159 0.000 0.957 106 N HN 0.368 nan 8.380 nan 0.000 0.442 107 A N 0.064 122.851 122.820 -0.054 0.000 2.131 107 A HA -0.124 4.196 4.320 0.000 0.000 0.220 107 A C 0.584 177.955 177.584 -0.355 0.000 1.158 107 A CA 0.640 52.513 52.037 -0.273 0.000 0.665 107 A CB -0.226 18.443 19.000 -0.552 0.000 0.795 107 A HN 0.309 nan 8.150 nan 0.000 0.460 108 W N 0.100 121.383 121.300 -0.029 0.000 2.322 108 W HA 0.398 5.058 4.660 0.000 0.000 0.321 108 W C 0.457 177.017 176.519 0.069 0.000 0.991 108 W CA -0.906 56.445 57.345 0.011 0.000 1.448 108 W CB 1.113 30.558 29.460 -0.024 0.000 1.239 108 W HN -0.024 nan 8.180 nan 0.000 0.399 109 V N 3.291 123.310 119.914 0.175 0.000 2.469 109 V HA -0.342 3.778 4.120 0.000 0.000 0.251 109 V C 2.322 178.464 176.094 0.081 0.000 1.064 109 V CA 2.553 64.918 62.300 0.108 0.000 1.066 109 V CB -0.973 30.884 31.823 0.057 0.000 0.667 109 V HN 0.637 nan 8.190 nan 0.000 0.461 110 A N -0.647 122.249 122.820 0.128 0.000 1.908 110 A HA -0.301 4.019 4.320 0.000 0.000 0.218 110 A C 1.959 179.501 177.584 -0.071 0.000 1.181 110 A CA 2.166 54.222 52.037 0.032 0.000 0.627 110 A CB -0.892 18.185 19.000 0.129 0.000 0.818 110 A HN 0.759 nan 8.150 nan 0.000 0.445 111 W N 0.429 121.668 121.300 -0.100 0.000 2.379 111 W HA -0.134 4.526 4.660 -0.000 0.000 0.307 111 W C 2.428 178.835 176.519 -0.187 0.000 1.200 111 W CA 1.893 59.113 57.345 -0.209 0.000 1.297 111 W CB -0.248 29.067 29.460 -0.242 0.000 1.140 111 W HN 0.288 nan 8.180 nan 0.000 0.507 112 R N 0.293 120.773 120.500 -0.034 0.000 2.083 112 R HA -0.215 4.125 4.340 0.000 0.000 0.237 112 R C 1.739 177.825 176.300 -0.358 0.000 1.137 112 R CA 2.107 58.069 56.100 -0.230 0.000 0.951 112 R CB -0.661 29.677 30.300 0.063 0.000 0.851 112 R HN 0.216 nan 8.270 nan 0.000 0.434 113 N N -0.257 118.285 118.700 -0.264 0.000 2.376 113 N HA -0.044 4.696 4.740 0.000 0.000 0.177 113 N C 1.193 176.483 175.510 -0.366 0.000 1.024 113 N CA 0.830 53.724 53.050 -0.260 0.000 0.893 113 N CB 0.156 38.540 38.487 -0.171 0.000 0.980 113 N HN 0.216 nan 8.380 nan 0.000 0.439 114 R N -0.975 119.199 120.500 -0.543 0.000 2.419 114 R HA 0.338 4.678 4.340 0.000 0.000 0.235 114 R C 1.191 177.097 176.300 -0.657 0.000 0.899 114 R CA 0.080 55.735 56.100 -0.742 0.000 1.048 114 R CB -0.214 29.177 30.300 -1.515 0.000 1.182 114 R HN 0.198 nan 8.270 nan 0.000 0.544 115 c N 0.579 118.772 118.600 -0.678 0.000 2.553 115 c HA 0.249 4.819 4.570 0.000 0.000 0.447 115 c C 1.181 174.880 174.090 -0.650 0.000 1.351 115 c CA -0.531 55.463 56.329 -0.558 0.000 2.354 115 c CB 0.365 42.540 42.510 -0.558 0.000 2.905 115 c HN 0.270 nan 8.230 nan 0.000 0.554 116 K N 1.290 120.972 120.400 -1.196 0.000 2.491 116 K HA 0.291 4.612 4.320 0.000 0.000 0.279 116 K C 1.120 177.462 176.600 -0.430 0.000 1.026 116 K CA 1.304 56.969 56.287 -1.036 0.000 1.070 116 K CB -0.195 31.437 32.500 -1.447 0.000 0.887 116 K HN 0.673 nan 8.250 nan 0.000 0.481 117 G N 2.471 111.149 108.800 -0.202 0.000 2.176 117 G HA2 -0.302 3.659 3.960 0.000 0.000 0.253 117 G HA3 -0.302 3.659 3.960 0.000 0.000 0.253 117 G C 0.215 175.079 174.900 -0.060 0.000 0.979 117 G CA 0.647 45.688 45.100 -0.098 0.000 0.641 117 G HN 0.865 nan 8.290 nan 0.000 0.530 118 T N -2.374 112.144 114.554 -0.059 0.000 2.884 118 T HA 0.549 4.899 4.350 0.000 0.000 0.277 118 T C 0.022 174.762 174.700 0.066 0.000 0.976 118 T CA 0.278 62.382 62.100 0.007 0.000 0.956 118 T CB 1.865 70.754 68.868 0.035 0.000 1.113 118 T HN 0.038 nan 8.240 nan 0.000 0.554 119 D N 1.133 121.586 120.400 0.089 0.000 2.608 119 D HA 0.108 4.748 4.640 0.000 0.000 0.224 119 D C 1.685 178.097 176.300 0.188 0.000 1.123 119 D CA -0.390 53.670 54.000 0.101 0.000 1.030 119 D CB -0.535 40.298 40.800 0.056 0.000 1.093 119 D HN 0.513 nan 8.370 nan 0.000 0.497 120 V N 1.049 121.106 119.914 0.238 0.000 2.688 120 V HA -0.257 3.863 4.120 0.000 0.000 0.256 120 V C 2.077 178.401 176.094 0.384 0.000 1.084 120 V CA 1.491 64.025 62.300 0.389 0.000 1.103 120 V CB -0.819 31.162 31.823 0.264 0.000 0.688 120 V HN 0.293 nan 8.190 nan 0.000 0.480 121 Q N 1.372 121.309 119.800 0.228 0.000 2.226 121 Q HA -0.034 4.306 4.340 0.000 0.000 0.204 121 Q C 2.161 178.250 176.000 0.148 0.000 0.975 121 Q CA 1.955 57.864 55.803 0.176 0.000 0.866 121 Q CB -0.776 28.030 28.738 0.114 0.000 0.915 121 Q HN 0.772 nan 8.270 nan 0.000 0.440 122 A N -0.870 122.008 122.820 0.097 0.000 2.019 122 A HA -0.164 4.156 4.320 0.000 0.000 0.219 122 A C 1.500 179.034 177.584 -0.084 0.000 1.164 122 A CA 1.226 53.235 52.037 -0.047 0.000 0.644 122 A CB -1.039 17.859 19.000 -0.169 0.000 0.805 122 A HN 0.651 nan 8.150 nan 0.000 0.449 123 W N 0.075 121.427 121.300 0.088 0.000 2.525 123 W HA 0.055 4.715 4.660 0.000 0.000 0.259 123 W C 1.684 178.259 176.519 0.093 0.000 1.253 123 W CA 0.984 58.394 57.345 0.109 0.000 1.262 123 W CB -0.166 29.380 29.460 0.143 0.000 1.122 123 W HN 0.519 nan 8.180 nan 0.000 0.607 124 I N -2.377 118.340 120.570 0.245 0.000 4.081 124 I HA 0.362 4.532 4.170 0.000 0.000 0.333 124 I C 0.526 176.701 176.117 0.097 0.000 1.413 124 I CA -0.532 60.866 61.300 0.164 0.000 1.110 124 I CB -0.208 37.884 38.000 0.154 0.000 1.082 124 I HN -0.353 nan 8.210 nan 0.000 0.402 125 R N 1.997 122.539 120.500 0.070 0.000 2.491 125 R HA 0.425 4.765 4.340 0.000 0.000 0.283 125 R C 1.136 177.453 176.300 0.028 0.000 1.072 125 R CA 0.868 56.990 56.100 0.037 0.000 1.048 125 R CB 0.686 30.993 30.300 0.012 0.000 0.983 125 R HN 0.511 nan 8.270 nan 0.000 0.450 126 G N 1.377 110.191 108.800 0.024 0.000 2.176 126 G HA2 -0.280 3.680 3.960 0.000 0.000 0.253 126 G HA3 -0.280 3.680 3.960 0.000 0.000 0.253 126 G C 0.051 174.967 174.900 0.027 0.000 0.979 126 G CA -0.147 44.965 45.100 0.020 0.000 0.641 126 G HN 0.619 nan 8.290 nan 0.000 0.530 127 c N -0.080 118.541 118.600 0.035 0.000 2.370 127 c HA 0.671 5.241 4.570 0.000 0.000 0.354 127 c C 1.949 176.056 174.090 0.028 0.000 1.218 127 c CA -0.496 55.854 56.329 0.036 0.000 2.154 127 c CB 1.347 43.885 42.510 0.048 0.000 2.391 127 c HN 0.594 nan 8.230 nan 0.000 0.540 128 R N 1.458 121.972 120.500 0.023 0.000 2.082 128 R HA 0.298 4.639 4.340 0.000 0.000 0.228 128 R C 0.658 176.968 176.300 0.018 0.000 1.140 128 R CA 2.108 58.218 56.100 0.018 0.000 0.920 128 R CB -0.569 29.739 30.300 0.014 0.000 0.828 128 R HN 0.784 nan 8.270 nan 0.000 0.430 129 L N 0.000 121.233 121.223 0.016 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 nan 54.840 nan 0.000 0.813 129 L CB 0.000 nan 42.059 nan 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502