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 1dqg_1_A DATA FIRST_RESID 2 DATA SEQUENCE DARQFLIYNE DHKRcVDALS AISVQTATcN PEAESQKFRW VSDSQIMSVA DATA SEQUENCE FKLcLGVPSK TDWASVTLYA cDSKSEYQKW EcKNDTLFGI KGTELYFNYG DATA SEQUENCE NRQEKNIKLY KGSGLWSRWK VYGTTDDLcS RGYE 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.344 176.300 0.073 0.000 2.045 2 D CA 0.000 54.030 54.000 0.050 0.000 0.868 2 D CB 0.000 40.825 40.800 0.041 0.000 0.688 3 A N 2.485 125.349 122.820 0.073 0.000 2.076 3 A HA -0.184 4.132 4.320 -0.007 0.000 0.220 3 A C 2.041 179.699 177.584 0.124 0.000 1.160 3 A CA 1.270 53.357 52.037 0.083 0.000 0.653 3 A CB -0.137 18.896 19.000 0.055 0.000 0.801 3 A HN 0.499 nan 8.150 nan 0.000 0.455 4 R N -0.350 120.230 120.500 0.133 0.000 2.092 4 R HA -0.061 4.275 4.340 -0.007 0.000 0.231 4 R C 0.437 176.912 176.300 0.292 0.000 1.119 4 R CA 0.904 57.118 56.100 0.191 0.000 0.970 4 R CB -0.074 30.329 30.300 0.171 0.000 0.864 4 R HN 0.698 nan 8.270 nan 0.000 0.440 5 Q N 0.148 120.064 119.800 0.192 0.000 2.293 5 Q HA 0.265 4.601 4.340 -0.007 0.000 0.251 5 Q C -0.908 175.229 176.000 0.227 0.000 0.930 5 Q CA -0.087 55.785 55.803 0.116 0.000 0.893 5 Q CB 1.111 29.850 28.738 0.003 0.000 1.215 5 Q HN 0.099 nan 8.270 nan 0.000 0.425 6 F N -1.240 118.760 119.950 0.082 0.000 2.685 6 F HA 0.639 5.162 4.527 -0.008 0.000 0.315 6 F C -1.896 173.987 175.800 0.138 0.000 1.126 6 F CA -1.577 56.486 58.000 0.104 0.000 0.950 6 F CB 0.700 39.760 39.000 0.100 0.000 1.360 6 F HN 0.182 nan 8.300 nan 0.000 0.469 7 L N 2.287 123.716 121.223 0.343 0.000 2.334 7 L HA 0.553 4.889 4.340 -0.007 0.000 0.275 7 L C -0.381 176.721 176.870 0.386 0.000 1.036 7 L CA -0.652 54.337 54.840 0.248 0.000 0.807 7 L CB 1.602 43.712 42.059 0.086 0.000 1.231 7 L HN 0.570 nan 8.230 nan 0.000 0.438 8 I N 2.745 123.453 120.570 0.230 0.000 2.307 8 I HA 0.220 4.386 4.170 -0.007 0.000 0.289 8 I C -1.179 175.180 176.117 0.403 0.000 1.021 8 I CA -0.538 60.868 61.300 0.176 0.000 1.224 8 I CB 0.653 38.467 38.000 -0.310 0.000 1.376 8 I HN 0.425 nan 8.210 nan 0.000 0.470 9 Y N 7.622 128.149 120.300 0.379 0.000 2.352 9 Y HA 0.367 4.915 4.550 -0.004 0.000 0.339 9 Y C -0.354 175.707 175.900 0.268 0.000 0.992 9 Y CA -0.909 57.402 58.100 0.351 0.000 1.100 9 Y CB 1.323 39.985 38.460 0.336 0.000 1.192 9 Y HN 0.505 nan 8.280 nan 0.000 0.458 10 N N 5.511 123.902 118.700 -0.515 0.000 2.469 10 N HA 0.068 4.804 4.740 -0.007 0.000 0.253 10 N C 0.538 175.504 175.510 -0.906 0.000 0.970 10 N CA 0.017 52.572 53.050 -0.826 0.000 0.940 10 N CB 1.249 39.168 38.487 -0.946 0.000 1.128 10 N HN 1.067 nan 8.380 nan 0.000 0.503 11 E N 3.054 122.886 120.200 -0.614 0.000 2.051 11 E HA -0.244 4.102 4.350 -0.007 0.000 0.192 11 E C 0.696 177.173 176.600 -0.205 0.000 0.991 11 E CA 1.568 57.754 56.400 -0.356 0.000 0.799 11 E CB 0.086 29.754 29.700 -0.053 0.000 0.748 11 E HN 0.668 nan 8.360 nan 0.000 0.449 12 D N -0.841 119.466 120.400 -0.154 0.000 2.123 12 D HA -0.172 4.464 4.640 -0.007 0.000 0.196 12 D C 1.500 177.707 176.300 -0.156 0.000 0.992 12 D CA 1.461 55.404 54.000 -0.095 0.000 0.833 12 D CB -0.029 40.779 40.800 0.013 0.000 0.954 12 D HN 0.340 nan 8.370 nan 0.000 0.455 13 H N -0.423 118.584 119.070 -0.104 0.000 2.535 13 H HA 0.247 4.797 4.556 -0.011 0.000 0.273 13 H C 0.198 175.488 175.328 -0.063 0.000 0.983 13 H CA 0.486 56.484 56.048 -0.083 0.000 1.238 13 H CB 0.254 29.966 29.762 -0.084 0.000 1.412 13 H HN -0.014 nan 8.280 nan 0.000 0.562 14 K N 0.682 121.059 120.400 -0.039 0.000 3.148 14 K HA -0.226 4.090 4.320 -0.007 0.000 0.267 14 K C -0.601 176.082 176.600 0.138 0.000 0.996 14 K CA 0.394 56.723 56.287 0.069 0.000 0.737 14 K CB -1.020 31.587 32.500 0.178 0.000 1.308 14 K HN 0.377 nan 8.250 nan 0.000 0.470 15 R N -0.856 119.650 120.500 0.010 0.000 2.836 15 R HA 0.592 4.928 4.340 -0.007 0.000 0.269 15 R C -0.877 175.479 176.300 0.094 0.000 1.010 15 R CA -0.889 55.242 56.100 0.051 0.000 0.930 15 R CB 1.892 32.164 30.300 -0.047 0.000 1.218 15 R HN 0.171 nan 8.270 nan 0.000 0.473 16 c N 0.916 119.567 118.600 0.085 0.000 2.614 16 c HA 0.483 5.049 4.570 -0.007 0.000 0.320 16 c C 0.194 174.311 174.090 0.045 0.000 1.200 16 c CA -0.776 55.632 56.329 0.131 0.000 1.700 16 c CB 1.782 44.312 42.510 0.034 0.000 2.275 16 c HN 0.527 nan 8.230 nan 0.000 0.492 17 V N 2.476 122.425 119.914 0.058 0.000 2.763 17 V HA 0.178 4.294 4.120 -0.007 0.000 0.306 17 V C -0.065 176.081 176.094 0.086 0.000 1.059 17 V CA 0.892 63.170 62.300 -0.036 0.000 1.138 17 V CB 0.753 32.435 31.823 -0.235 0.000 0.940 17 V HN 0.895 nan 8.190 nan 0.000 0.489 18 D N 2.960 123.385 120.400 0.043 0.000 2.575 18 D HA 0.526 5.162 4.640 -0.007 0.000 0.250 18 D C -0.263 176.078 176.300 0.068 0.000 1.279 18 D CA -0.277 53.760 54.000 0.062 0.000 0.925 18 D CB 1.615 42.407 40.800 -0.014 0.000 1.261 18 D HN 0.792 nan 8.370 nan 0.000 0.567 19 A N 4.310 127.211 122.820 0.134 0.000 2.396 19 A HA 0.355 4.671 4.320 -0.007 0.000 0.279 19 A C 0.991 178.629 177.584 0.091 0.000 1.165 19 A CA -0.106 51.984 52.037 0.089 0.000 0.824 19 A CB 0.068 19.153 19.000 0.143 0.000 1.100 19 A HN 0.749 nan 8.150 nan 0.000 0.516 20 L N 2.171 123.358 121.223 -0.060 0.000 2.425 20 L HA 0.177 4.513 4.340 -0.007 0.000 0.215 20 L C 1.097 177.910 176.870 -0.095 0.000 1.065 20 L CA 0.939 55.772 54.840 -0.012 0.000 0.842 20 L CB -0.154 41.877 42.059 -0.047 0.000 1.033 20 L HN 0.867 nan 8.230 nan 0.000 0.474 21 S N -2.328 113.101 115.700 -0.452 0.000 2.661 21 S HA 0.502 4.969 4.470 -0.007 0.000 0.268 21 S C 0.373 174.517 174.600 -0.760 0.000 1.162 21 S CA -0.170 57.666 58.200 -0.607 0.000 0.817 21 S CB 1.343 64.405 63.200 -0.230 0.000 1.141 21 S HN -0.047 nan 8.310 nan 0.000 0.477 22 A N 0.731 123.211 122.820 -0.566 0.000 2.024 22 A HA 0.069 4.385 4.320 -0.007 0.000 0.220 22 A C 1.764 179.121 177.584 -0.377 0.000 1.164 22 A CA 1.676 53.447 52.037 -0.442 0.000 0.643 22 A CB -1.184 17.645 19.000 -0.285 0.000 0.806 22 A HN 1.394 nan 8.150 nan 0.000 0.451 23 I N -4.569 115.823 120.570 -0.296 0.000 3.914 23 I HA 0.411 4.577 4.170 -0.007 0.000 0.333 23 I C 0.242 176.241 176.117 -0.197 0.000 1.449 23 I CA 0.075 61.233 61.300 -0.236 0.000 1.135 23 I CB 0.491 38.387 38.000 -0.174 0.000 1.073 23 I HN 0.070 nan 8.210 nan 0.000 0.401 24 S N 1.006 116.572 115.700 -0.223 0.000 2.706 24 S HA 0.591 5.057 4.470 -0.007 0.000 0.270 24 S C -1.062 173.428 174.600 -0.184 0.000 1.163 24 S CA -0.364 57.730 58.200 -0.177 0.000 1.042 24 S CB 1.588 64.703 63.200 -0.143 0.000 1.079 24 S HN 0.075 nan 8.310 nan 0.000 0.474 25 V N 6.258 126.077 119.914 -0.159 0.000 2.409 25 V HA 0.522 4.638 4.120 -0.007 0.000 0.290 25 V C 0.015 176.014 176.094 -0.158 0.000 1.017 25 V CA -0.433 61.786 62.300 -0.135 0.000 0.841 25 V CB 1.326 33.075 31.823 -0.123 0.000 1.003 25 V HN 0.913 nan 8.190 nan 0.000 0.426 26 Q N 1.898 121.615 119.800 -0.138 0.000 3.274 26 Q HA 0.723 5.059 4.340 -0.007 0.000 0.240 26 Q C -0.185 175.671 176.000 -0.239 0.000 1.075 26 Q CA -0.749 54.949 55.803 -0.174 0.000 0.702 26 Q CB 1.997 30.662 28.738 -0.122 0.000 3.188 26 Q HN 0.798 nan 8.270 nan 0.000 0.369 27 T N -2.324 112.047 114.554 -0.305 0.000 2.887 27 T HA 0.908 5.254 4.350 -0.007 0.000 0.292 27 T C -1.069 173.515 174.700 -0.192 0.000 1.087 27 T CA -0.642 61.257 62.100 -0.334 0.000 1.009 27 T CB 1.928 70.376 68.868 -0.699 0.000 1.203 27 T HN 0.728 nan 8.240 nan 0.000 0.518 28 A N 0.414 123.155 122.820 -0.132 0.000 2.599 28 A HA 0.730 5.046 4.320 -0.007 0.000 0.290 28 A C -0.152 177.405 177.584 -0.046 0.000 1.101 28 A CA -0.980 51.012 52.037 -0.075 0.000 0.674 28 A CB 0.758 19.725 19.000 -0.055 0.000 1.277 28 A HN 0.919 nan 8.150 nan 0.000 0.419 29 T N 1.451 115.992 114.554 -0.022 0.000 2.871 29 T HA 0.235 4.581 4.350 -0.007 0.000 0.296 29 T C 0.438 175.118 174.700 -0.033 0.000 0.998 29 T CA 0.403 62.504 62.100 0.001 0.000 1.162 29 T CB -0.735 68.140 68.868 0.011 0.000 0.947 29 T HN 0.667 nan 8.240 nan 0.000 0.536 30 c N 5.021 123.592 118.600 -0.048 0.000 2.634 30 c HA 0.227 4.793 4.570 -0.007 0.000 0.418 30 c C 1.107 175.081 174.090 -0.195 0.000 1.373 30 c CA -0.631 55.566 56.329 -0.219 0.000 1.756 30 c CB -1.185 41.024 42.510 -0.503 0.000 2.589 30 c HN 0.841 nan 8.230 nan 0.000 0.602 31 N N 4.114 122.695 118.700 -0.198 0.000 2.558 31 N HA 0.292 5.028 4.740 -0.007 0.000 0.285 31 N C -1.695 173.752 175.510 -0.105 0.000 1.112 31 N CA -1.815 51.170 53.050 -0.108 0.000 0.857 31 N CB 1.829 40.278 38.487 -0.063 0.000 1.376 31 N HN 0.301 nan 8.380 nan 0.000 0.526 32 P HA -0.018 nan 4.420 nan 0.000 0.234 32 P C 0.119 177.415 177.300 -0.006 0.000 1.167 32 P CA 0.932 64.037 63.100 0.008 0.000 0.763 32 P CB 0.549 32.327 31.700 0.130 0.000 0.835 33 E N -0.192 119.996 120.200 -0.019 0.000 2.442 33 E HA 0.170 4.516 4.350 -0.007 0.000 0.195 33 E C 0.738 177.307 176.600 -0.051 0.000 1.030 33 E CA -0.224 56.160 56.400 -0.027 0.000 0.869 33 E CB 0.066 29.754 29.700 -0.020 0.000 0.857 33 E HN 0.171 nan 8.360 nan 0.000 0.505 34 A N 1.772 124.554 122.820 -0.064 0.000 2.310 34 A HA 0.075 4.391 4.320 -0.007 0.000 0.300 34 A C 0.906 178.423 177.584 -0.112 0.000 1.269 34 A CA -0.381 51.608 52.037 -0.081 0.000 0.909 34 A CB 0.359 19.314 19.000 -0.074 0.000 1.144 34 A HN -0.022 nan 8.150 nan 0.000 0.540 35 E N 1.884 122.007 120.200 -0.129 0.000 2.153 35 E HA -0.174 4.172 4.350 -0.007 0.000 0.194 35 E C 2.211 178.671 176.600 -0.232 0.000 0.988 35 E CA 1.673 57.966 56.400 -0.177 0.000 0.811 35 E CB -0.289 29.302 29.700 -0.182 0.000 0.746 35 E HN 0.895 nan 8.360 nan 0.000 0.466 36 S N 0.532 116.122 115.700 -0.183 0.000 2.442 36 S HA -0.152 4.314 4.470 -0.007 0.000 0.236 36 S C 1.725 176.213 174.600 -0.187 0.000 1.007 36 S CA 0.814 58.925 58.200 -0.147 0.000 0.965 36 S CB -0.179 62.998 63.200 -0.039 0.000 0.773 36 S HN 0.253 nan 8.310 nan 0.000 0.504 37 Q N 0.489 120.190 119.800 -0.165 0.000 2.360 37 Q HA 0.242 4.578 4.340 -0.007 0.000 0.202 37 Q C -0.238 175.655 176.000 -0.178 0.000 0.915 37 Q CA 0.238 55.992 55.803 -0.082 0.000 0.943 37 Q CB 0.243 28.949 28.738 -0.053 0.000 1.064 37 Q HN 0.527 nan 8.270 nan 0.000 0.511 38 K N 0.632 120.775 120.400 -0.428 0.000 2.183 38 K HA 0.391 4.707 4.320 -0.007 0.000 0.274 38 K C -0.960 175.122 176.600 -0.863 0.000 1.009 38 K CA -0.146 55.883 56.287 -0.429 0.000 0.888 38 K CB 0.921 33.246 32.500 -0.291 0.000 1.078 38 K HN -0.147 nan 8.250 nan 0.000 0.459 39 F N 1.266 120.881 119.950 -0.558 0.000 2.611 39 F HA 0.552 5.076 4.527 -0.006 0.000 0.324 39 F C -0.089 175.212 175.800 -0.832 0.000 1.061 39 F CA -1.007 56.574 58.000 -0.698 0.000 0.954 39 F CB 1.815 40.292 39.000 -0.873 0.000 1.301 39 F HN 0.406 nan 8.300 nan 0.000 0.482 40 R N -0.114 120.206 120.500 -0.300 0.000 2.604 40 R HA 0.428 4.764 4.340 -0.007 0.000 0.270 40 R C -2.344 174.046 176.300 0.150 0.000 1.052 40 R CA -0.924 55.177 56.100 0.002 0.000 0.902 40 R CB 0.931 31.289 30.300 0.097 0.000 1.233 40 R HN 0.605 nan 8.270 nan 0.000 0.455 41 W N 2.342 123.842 121.300 0.333 0.000 2.253 41 W HA 0.218 4.874 4.660 -0.006 0.000 0.322 41 W C 1.336 178.073 176.519 0.362 0.000 1.342 41 W CA -0.105 57.430 57.345 0.317 0.000 1.218 41 W CB 1.347 30.953 29.460 0.243 0.000 1.205 41 W HN 0.539 nan 8.180 nan 0.000 0.551 42 V N 0.423 120.653 119.914 0.527 0.000 3.477 42 V HA 0.377 4.493 4.120 -0.007 0.000 0.297 42 V C 0.330 176.615 176.094 0.319 0.000 1.433 42 V CA 0.349 62.873 62.300 0.372 0.000 1.052 42 V CB -0.846 31.114 31.823 0.230 0.000 0.895 42 V HN 0.493 nan 8.190 nan 0.000 0.438 43 S N -0.126 115.848 115.700 0.457 0.000 2.683 43 S HA 0.281 4.747 4.470 -0.007 0.000 0.269 43 S C 0.167 175.049 174.600 0.470 0.000 1.165 43 S CA 0.210 58.600 58.200 0.317 0.000 0.840 43 S CB 1.024 64.359 63.200 0.225 0.000 1.169 43 S HN 0.303 nan 8.310 nan 0.000 0.490 44 D N 0.934 121.506 120.400 0.288 0.000 2.310 44 D HA -0.010 4.626 4.640 -0.007 0.000 0.212 44 D C 1.440 177.914 176.300 0.290 0.000 0.965 44 D CA 1.567 55.696 54.000 0.215 0.000 0.879 44 D CB -0.380 40.488 40.800 0.114 0.000 0.921 44 D HN 0.653 nan 8.370 nan 0.000 0.510 45 S N -2.466 113.504 115.700 0.449 0.000 2.687 45 S HA 0.170 4.636 4.470 -0.007 0.000 0.247 45 S C 0.465 175.470 174.600 0.675 0.000 1.050 45 S CA -0.652 57.874 58.200 0.544 0.000 1.063 45 S CB 0.324 63.683 63.200 0.265 0.000 1.039 45 S HN 0.110 nan 8.310 nan 0.000 0.580 46 Q N 0.831 120.996 119.800 0.610 0.000 2.312 46 Q HA 0.653 4.989 4.340 -0.007 0.000 0.263 46 Q C -1.320 174.823 176.000 0.238 0.000 0.995 46 Q CA -0.414 55.642 55.803 0.422 0.000 0.853 46 Q CB 2.338 31.262 28.738 0.310 0.000 1.300 46 Q HN 0.398 nan 8.270 nan 0.000 0.448 47 I N 2.592 123.166 120.570 0.007 0.000 2.389 47 I HA 0.369 4.535 4.170 -0.007 0.000 0.288 47 I C -0.651 175.455 176.117 -0.019 0.000 0.999 47 I CA -0.553 60.593 61.300 -0.258 0.000 1.129 47 I CB 1.508 39.089 38.000 -0.699 0.000 1.288 47 I HN 0.486 nan 8.210 nan 0.000 0.444 48 M N 5.331 124.952 119.600 0.036 0.000 2.300 48 M HA 0.307 4.783 4.480 -0.007 0.000 0.348 48 M C 0.132 176.469 176.300 0.061 0.000 1.151 48 M CA -0.233 55.117 55.300 0.083 0.000 1.046 48 M CB 1.598 34.243 32.600 0.075 0.000 1.647 48 M HN 0.599 nan 8.290 nan 0.000 0.451 49 S N 3.207 118.940 115.700 0.055 0.000 2.498 49 S HA 0.129 4.595 4.470 -0.007 0.000 0.281 49 S C 0.917 175.370 174.600 -0.246 0.000 1.265 49 S CA -0.704 57.345 58.200 -0.252 0.000 1.071 49 S CB 0.582 63.758 63.200 -0.040 0.000 0.894 49 S HN 0.655 nan 8.310 nan 0.000 0.491 50 V N 5.913 125.585 119.914 -0.403 0.000 2.358 50 V HA -0.134 3.982 4.120 -0.007 0.000 0.246 50 V C 2.739 178.689 176.094 -0.240 0.000 1.047 50 V CA 2.223 64.367 62.300 -0.260 0.000 1.035 50 V CB -1.411 30.249 31.823 -0.270 0.000 0.658 50 V HN 0.987 nan 8.190 nan 0.000 0.452 51 A N -1.057 121.575 122.820 -0.314 0.000 1.969 51 A HA -0.089 4.227 4.320 -0.007 0.000 0.218 51 A C 1.916 179.170 177.584 -0.551 0.000 1.169 51 A CA 1.637 53.418 52.037 -0.427 0.000 0.635 51 A CB -0.474 18.205 19.000 -0.535 0.000 0.810 51 A HN 0.530 nan 8.150 nan 0.000 0.445 52 F N -1.567 118.292 119.950 -0.151 0.000 2.717 52 F HA 0.252 4.776 4.527 -0.005 0.000 0.297 52 F C 0.722 176.482 175.800 -0.068 0.000 1.113 52 F CA 0.186 58.127 58.000 -0.098 0.000 1.319 52 F CB 0.319 39.265 39.000 -0.090 0.000 1.097 52 F HN -0.007 nan 8.300 nan 0.000 0.595 53 K N 1.455 121.887 120.400 0.053 0.000 3.077 53 K HA -0.193 4.123 4.320 -0.007 0.000 0.264 53 K C -0.833 175.819 176.600 0.087 0.000 1.008 53 K CA 0.361 56.674 56.287 0.044 0.000 0.740 53 K CB -1.958 30.550 32.500 0.015 0.000 1.273 53 K HN 0.295 nan 8.250 nan 0.000 0.477 54 L N -0.712 120.581 121.223 0.117 0.000 2.371 54 L HA 0.468 4.804 4.340 -0.007 0.000 0.262 54 L C 0.125 177.078 176.870 0.137 0.000 1.006 54 L CA -1.159 53.752 54.840 0.119 0.000 0.818 54 L CB 2.172 44.286 42.059 0.091 0.000 1.354 54 L HN -0.012 nan 8.230 nan 0.000 0.415 55 c N 1.732 120.436 118.600 0.174 0.000 2.358 55 c HA 0.487 5.053 4.570 -0.007 0.000 0.342 55 c C 0.405 174.661 174.090 0.277 0.000 1.234 55 c CA -0.768 55.687 56.329 0.210 0.000 1.969 55 c CB 0.988 43.630 42.510 0.220 0.000 2.346 55 c HN 0.532 nan 8.230 nan 0.000 0.525 56 L N 3.307 124.685 121.223 0.257 0.000 2.499 56 L HA 0.487 4.823 4.340 -0.007 0.000 0.273 56 L C 0.877 178.119 176.870 0.620 0.000 1.195 56 L CA 0.773 55.801 54.840 0.313 0.000 0.882 56 L CB 0.053 42.111 42.059 -0.002 0.000 1.133 56 L HN 0.969 nan 8.230 nan 0.000 0.483 57 G N 2.220 111.380 108.800 0.600 0.000 2.600 57 G HA2 0.620 4.576 3.960 -0.007 0.000 0.293 57 G HA3 0.620 4.576 3.960 -0.007 0.000 0.293 57 G C -1.459 173.623 174.900 0.305 0.000 1.408 57 G CA -0.234 45.111 45.100 0.409 0.000 0.782 57 G HN 0.562 nan 8.290 nan 0.000 0.482 58 V N -2.752 117.153 119.914 -0.015 0.000 3.040 58 V HA 0.822 4.938 4.120 -0.007 0.000 0.312 58 V C -2.000 173.965 176.094 -0.215 0.000 1.115 58 V CA -1.785 60.521 62.300 0.010 0.000 0.998 58 V CB 2.237 34.088 31.823 0.047 0.000 1.042 58 V HN 0.574 nan 8.190 nan 0.000 0.433 59 P HA 0.071 nan 4.420 nan 0.000 0.225 59 P C 0.386 177.457 177.300 -0.381 0.000 1.156 59 P CA 1.357 64.326 63.100 -0.219 0.000 0.787 59 P CB 0.265 31.935 31.700 -0.050 0.000 0.802 60 S N -2.025 113.561 115.700 -0.191 0.000 2.578 60 S HA 0.352 4.818 4.470 -0.007 0.000 0.272 60 S C -1.009 173.656 174.600 0.108 0.000 1.145 60 S CA -1.075 57.086 58.200 -0.065 0.000 0.835 60 S CB 0.957 64.122 63.200 -0.058 0.000 1.104 60 S HN -0.175 nan 8.310 nan 0.000 0.458 61 K N 2.130 122.639 120.400 0.183 0.000 2.307 61 K HA 0.373 4.689 4.320 -0.007 0.000 0.240 61 K C -0.229 176.394 176.600 0.038 0.000 1.214 61 K CA -0.017 56.304 56.287 0.057 0.000 1.149 61 K CB -0.174 32.317 32.500 -0.015 0.000 1.668 61 K HN 0.754 nan 8.250 nan 0.000 0.314 62 T N -2.527 112.058 114.554 0.052 0.000 2.909 62 T HA 0.172 4.518 4.350 -0.007 0.000 0.299 62 T C -0.435 174.331 174.700 0.110 0.000 1.073 62 T CA -1.138 61.002 62.100 0.066 0.000 0.999 62 T CB 1.696 70.605 68.868 0.067 0.000 1.098 62 T HN 0.088 nan 8.240 nan 0.000 0.477 63 D N 1.228 121.704 120.400 0.127 0.000 2.533 63 D HA -0.061 4.575 4.640 -0.007 0.000 0.236 63 D C 0.632 177.155 176.300 0.371 0.000 1.137 63 D CA 0.871 55.002 54.000 0.218 0.000 0.867 63 D CB 0.046 40.938 40.800 0.152 0.000 1.170 63 D HN 0.755 nan 8.370 nan 0.000 0.474 64 W N 1.526 122.915 121.300 0.149 0.000 2.829 64 W HA -0.332 4.341 4.660 0.021 0.000 0.293 64 W C -0.581 175.992 176.519 0.089 0.000 1.133 64 W CA 0.265 57.692 57.345 0.136 0.000 0.572 64 W CB -1.318 28.217 29.460 0.125 0.000 2.175 64 W HN 0.560 nan 8.180 nan 0.000 1.311 65 A N 1.654 124.541 122.820 0.112 0.000 2.477 65 A HA 0.434 4.750 4.320 -0.007 0.000 0.246 65 A C 0.684 178.216 177.584 -0.086 0.000 1.078 65 A CA 0.720 52.767 52.037 0.016 0.000 0.770 65 A CB 0.393 19.421 19.000 0.047 0.000 1.011 65 A HN 0.195 nan 8.150 nan 0.000 0.494 66 S N 0.686 116.322 115.700 -0.107 0.000 2.548 66 S HA 0.332 4.798 4.470 -0.007 0.000 0.277 66 S C 0.074 174.654 174.600 -0.033 0.000 1.315 66 S CA -0.477 57.635 58.200 -0.146 0.000 1.050 66 S CB 0.846 63.963 63.200 -0.139 0.000 0.918 66 S HN 0.531 nan 8.310 nan 0.000 0.497 67 V N 4.848 124.718 119.914 -0.072 0.000 2.368 67 V HA 0.423 4.539 4.120 -0.007 0.000 0.266 67 V C 0.852 176.947 176.094 0.001 0.000 1.045 67 V CA -0.233 62.088 62.300 0.035 0.000 0.899 67 V CB 0.186 31.963 31.823 -0.077 0.000 1.006 67 V HN 1.116 nan 8.190 nan 0.000 0.470 68 T N 3.032 117.658 114.554 0.119 0.000 2.551 68 T HA 0.747 5.093 4.350 -0.007 0.000 0.249 68 T C -0.649 174.075 174.700 0.039 0.000 0.851 68 T CA -0.847 61.243 62.100 -0.016 0.000 1.149 68 T CB 1.121 69.899 68.868 -0.150 0.000 1.456 68 T HN 0.221 nan 8.240 nan 0.000 0.514 69 L N 0.878 121.976 121.223 -0.208 0.000 2.362 69 L HA 0.687 5.023 4.340 -0.007 0.000 0.275 69 L C -1.559 175.116 176.870 -0.325 0.000 0.998 69 L CA -0.996 53.777 54.840 -0.112 0.000 0.820 69 L CB 1.698 43.659 42.059 -0.163 0.000 1.270 69 L HN 0.658 nan 8.230 nan 0.000 0.415 70 Y N 0.631 120.955 120.300 0.041 0.000 2.545 70 Y HA 0.615 5.160 4.550 -0.008 0.000 0.348 70 Y C 0.428 176.363 175.900 0.057 0.000 1.002 70 Y CA -1.074 57.051 58.100 0.042 0.000 1.039 70 Y CB 1.872 40.365 38.460 0.057 0.000 1.271 70 Y HN 0.609 nan 8.280 nan 0.000 0.467 71 A N 0.862 123.797 122.820 0.192 0.000 2.580 71 A HA 0.112 4.428 4.320 -0.007 0.000 0.244 71 A C -0.126 177.549 177.584 0.152 0.000 1.045 71 A CA -0.254 51.866 52.037 0.139 0.000 0.761 71 A CB -0.741 18.323 19.000 0.106 0.000 0.962 71 A HN 0.849 nan 8.150 nan 0.000 0.512 72 c N 2.993 121.671 118.600 0.130 0.000 2.633 72 c HA 0.356 4.922 4.570 -0.007 0.000 0.415 72 c C 0.572 174.726 174.090 0.108 0.000 1.393 72 c CA 0.362 56.770 56.329 0.131 0.000 1.700 72 c CB -0.931 41.653 42.510 0.122 0.000 2.541 72 c HN 0.858 nan 8.230 nan 0.000 0.603 73 D N 1.015 121.478 120.400 0.105 0.000 2.478 73 D HA 0.183 4.819 4.640 -0.007 0.000 0.240 73 D C 0.789 177.132 176.300 0.072 0.000 1.364 73 D CA -0.348 53.700 54.000 0.080 0.000 0.987 73 D CB 1.249 42.093 40.800 0.074 0.000 1.328 73 D HN 0.539 nan 8.370 nan 0.000 0.584 74 S N 2.916 118.655 115.700 0.065 0.000 2.507 74 S HA -0.098 4.368 4.470 -0.007 0.000 0.235 74 S C 1.281 175.904 174.600 0.037 0.000 0.988 74 S CA 0.614 58.850 58.200 0.060 0.000 0.944 74 S CB 0.046 63.278 63.200 0.054 0.000 0.762 74 S HN 0.446 nan 8.310 nan 0.000 0.526 75 K N 1.192 121.610 120.400 0.031 0.000 2.374 75 K HA 0.245 4.561 4.320 -0.007 0.000 0.196 75 K C 0.474 177.076 176.600 0.003 0.000 1.023 75 K CA -0.035 56.260 56.287 0.013 0.000 1.103 75 K CB 0.426 32.936 32.500 0.017 0.000 0.848 75 K HN 0.284 nan 8.250 nan 0.000 0.528 76 S N 1.488 117.197 115.700 0.015 0.000 2.499 76 S HA 0.042 4.508 4.470 -0.007 0.000 0.275 76 S C 0.742 175.298 174.600 -0.073 0.000 1.257 76 S CA -0.467 57.741 58.200 0.013 0.000 1.050 76 S CB 0.634 63.863 63.200 0.049 0.000 0.937 76 S HN 0.095 nan 8.310 nan 0.000 0.490 77 E N 4.019 124.103 120.200 -0.193 0.000 2.502 77 E HA 0.001 4.347 4.350 -0.007 0.000 0.194 77 E C -0.089 176.173 176.600 -0.563 0.000 1.062 77 E CA 0.547 56.715 56.400 -0.387 0.000 0.867 77 E CB -0.063 29.342 29.700 -0.491 0.000 0.888 77 E HN 0.856 nan 8.360 nan 0.000 0.510 78 Y N 0.816 120.996 120.300 -0.199 0.000 2.524 78 Y HA 0.103 4.649 4.550 -0.007 0.000 0.266 78 Y C 1.298 177.016 175.900 -0.303 0.000 1.180 78 Y CA 0.012 57.947 58.100 -0.274 0.000 1.244 78 Y CB 0.518 38.808 38.460 -0.283 0.000 1.125 78 Y HN 0.061 nan 8.280 nan 0.000 0.524 79 Q N -0.680 119.034 119.800 -0.143 0.000 2.063 79 Q HA 0.284 4.620 4.340 -0.007 0.000 0.245 79 Q C -0.719 175.222 176.000 -0.097 0.000 0.828 79 Q CA -0.309 55.475 55.803 -0.031 0.000 1.089 79 Q CB 0.392 29.216 28.738 0.142 0.000 1.232 79 Q HN 0.139 nan 8.270 nan 0.000 0.445 80 K N 1.111 121.290 120.400 -0.368 0.000 2.265 80 K HA 0.414 4.730 4.320 -0.007 0.000 0.267 80 K C -1.478 174.811 176.600 -0.519 0.000 0.994 80 K CA -0.286 55.862 56.287 -0.232 0.000 0.860 80 K CB 0.951 33.360 32.500 -0.152 0.000 1.099 80 K HN 0.078 nan 8.250 nan 0.000 0.448 81 W N 1.685 123.029 121.300 0.074 0.000 2.719 81 W HA 0.342 4.997 4.660 -0.010 0.000 0.352 81 W C 0.011 176.540 176.519 0.017 0.000 1.085 81 W CA -0.549 56.769 57.345 -0.045 0.000 1.187 81 W CB 1.309 30.742 29.460 -0.046 0.000 1.417 81 W HN 0.545 nan 8.180 nan 0.000 0.557 82 E N -0.128 120.082 120.200 0.017 0.000 2.412 82 E HA 0.573 4.919 4.350 -0.007 0.000 0.279 82 E C -1.494 175.115 176.600 0.015 0.000 0.984 82 E CA -0.922 55.531 56.400 0.088 0.000 0.788 82 E CB 1.242 30.974 29.700 0.055 0.000 1.277 82 E HN 0.306 nan 8.360 nan 0.000 0.455 83 c N 2.607 121.342 118.600 0.224 0.000 2.527 83 c HA 0.399 4.965 4.570 -0.007 0.000 0.396 83 c C 0.577 174.781 174.090 0.189 0.000 1.289 83 c CA -0.423 56.085 56.329 0.299 0.000 2.047 83 c CB -0.108 42.582 42.510 0.299 0.000 2.568 83 c HN 0.596 nan 8.230 nan 0.000 0.573 84 K N 2.466 123.000 120.400 0.222 0.000 2.415 84 K HA 0.345 4.661 4.320 -0.007 0.000 0.275 84 K C -0.268 176.421 176.600 0.148 0.000 1.019 84 K CA -0.527 55.872 56.287 0.187 0.000 1.173 84 K CB 0.142 32.799 32.500 0.260 0.000 1.602 84 K HN 0.635 nan 8.250 nan 0.000 0.717 85 N N 1.226 119.995 118.700 0.115 0.000 2.434 85 N HA 0.041 4.777 4.740 -0.007 0.000 0.266 85 N C -0.982 174.578 175.510 0.082 0.000 1.223 85 N CA -0.451 52.650 53.050 0.085 0.000 0.972 85 N CB 0.391 38.913 38.487 0.058 0.000 1.207 85 N HN 0.338 nan 8.380 nan 0.000 0.525 86 D N 0.981 121.421 120.400 0.067 0.000 2.704 86 D HA -0.219 4.417 4.640 -0.007 0.000 0.232 86 D C 0.425 176.771 176.300 0.077 0.000 1.183 86 D CA 1.639 55.673 54.000 0.057 0.000 0.647 86 D CB -1.423 39.397 40.800 0.033 0.000 1.013 86 D HN 0.971 nan 8.370 nan 0.000 0.415 87 T N -5.590 109.033 114.554 0.116 0.000 6.412 87 T HA -0.338 4.008 4.350 -0.007 0.000 0.279 87 T C 0.335 175.178 174.700 0.239 0.000 2.177 87 T CA 1.000 63.198 62.100 0.163 0.000 3.599 87 T CB -1.740 67.202 68.868 0.123 0.000 1.259 87 T HN 0.368 nan 8.240 nan 0.000 1.146 88 L N 1.531 122.874 121.223 0.201 0.000 2.490 88 L HA 0.669 5.005 4.340 -0.007 0.000 0.274 88 L C -0.048 177.087 176.870 0.442 0.000 1.201 88 L CA -0.017 54.969 54.840 0.242 0.000 0.869 88 L CB 0.351 42.447 42.059 0.062 0.000 1.123 88 L HN 0.373 nan 8.230 nan 0.000 0.484 89 F N 4.247 124.449 119.950 0.419 0.000 2.556 89 F HA 0.799 5.321 4.527 -0.008 0.000 0.314 89 F C 0.108 176.265 175.800 0.595 0.000 1.106 89 F CA 0.161 58.417 58.000 0.427 0.000 0.911 89 F CB 1.878 41.041 39.000 0.271 0.000 1.190 89 F HN 0.623 nan 8.300 nan 0.000 0.448 90 G N 4.682 113.458 108.800 -0.040 0.000 2.548 90 G HA2 0.355 4.311 3.960 -0.007 0.000 0.301 90 G HA3 0.355 4.311 3.960 -0.007 0.000 0.301 90 G C -1.692 173.234 174.900 0.043 0.000 1.349 90 G CA -0.989 44.247 45.100 0.227 0.000 0.792 90 G HN 0.480 nan 8.290 nan 0.000 0.481 91 I N 1.095 121.596 120.570 -0.114 0.000 2.710 91 I HA 0.091 4.257 4.170 -0.007 0.000 0.286 91 I C 1.054 177.007 176.117 -0.273 0.000 1.181 91 I CA 0.078 61.121 61.300 -0.428 0.000 1.430 91 I CB 1.060 38.800 38.000 -0.433 0.000 1.367 91 I HN 0.496 nan 8.210 nan 0.000 0.577 92 K N 4.504 124.736 120.400 -0.280 0.000 2.447 92 K HA 0.179 4.495 4.320 -0.007 0.000 0.281 92 K C 0.973 177.480 176.600 -0.155 0.000 1.031 92 K CA 0.846 57.040 56.287 -0.154 0.000 1.019 92 K CB 0.179 32.610 32.500 -0.116 0.000 0.918 92 K HN 0.909 nan 8.250 nan 0.000 0.476 93 G N 2.746 111.483 108.800 -0.104 0.000 2.179 93 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.260 93 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.260 93 G C -0.088 174.747 174.900 -0.109 0.000 0.977 93 G CA 0.508 45.550 45.100 -0.096 0.000 0.641 93 G HN 0.645 nan 8.290 nan 0.000 0.533 94 T N 0.121 114.592 114.554 -0.139 0.000 2.893 94 T HA 0.492 4.838 4.350 -0.007 0.000 0.293 94 T C -0.192 174.383 174.700 -0.207 0.000 1.027 94 T CA -0.614 61.395 62.100 -0.153 0.000 0.988 94 T CB 1.894 70.659 68.868 -0.171 0.000 1.043 94 T HN 0.204 nan 8.240 nan 0.000 0.461 95 E N 2.570 122.643 120.200 -0.211 0.000 2.261 95 E HA 0.264 4.610 4.350 -0.007 0.000 0.308 95 E C -0.701 175.549 176.600 -0.584 0.000 1.400 95 E CA 0.003 56.186 56.400 -0.361 0.000 1.542 95 E CB -0.082 29.548 29.700 -0.117 0.000 1.369 95 E HN 0.322 nan 8.360 nan 0.000 0.493 96 L N 1.609 122.449 121.223 -0.639 0.000 2.385 96 L HA 0.446 4.782 4.340 -0.007 0.000 0.273 96 L C -0.839 175.793 176.870 -0.397 0.000 0.990 96 L CA -0.968 53.611 54.840 -0.435 0.000 0.821 96 L CB 1.189 43.165 42.059 -0.137 0.000 1.279 96 L HN 0.227 nan 8.230 nan 0.000 0.412 97 Y N 1.358 121.832 120.300 0.290 0.000 2.446 97 Y HA 0.331 4.875 4.550 -0.010 0.000 0.338 97 Y C -0.096 176.120 175.900 0.527 0.000 1.055 97 Y CA -0.694 57.653 58.100 0.410 0.000 1.101 97 Y CB 1.741 40.447 38.460 0.410 0.000 1.221 97 Y HN 0.353 nan 8.280 nan 0.000 0.460 98 F N 4.586 124.894 119.950 0.598 0.000 2.557 98 F HA 0.079 4.604 4.527 -0.003 0.000 0.384 98 F C 0.052 176.209 175.800 0.594 0.000 1.057 98 F CA 0.458 58.711 58.000 0.422 0.000 1.169 98 F CB -0.027 39.088 39.000 0.191 0.000 1.070 98 F HN 0.532 nan 8.300 nan 0.000 0.554 99 N N 5.625 124.559 118.700 0.390 0.000 2.235 99 N HA 0.269 5.005 4.740 -0.007 0.000 0.293 99 N C -2.260 173.485 175.510 0.392 0.000 1.083 99 N CA -0.425 52.967 53.050 0.570 0.000 0.801 99 N CB 2.018 40.830 38.487 0.540 0.000 1.559 99 N HN 0.621 nan 8.380 nan 0.000 0.472 100 Y N 1.013 121.509 120.300 0.328 0.000 2.470 100 Y HA 0.547 5.100 4.550 0.004 0.000 0.341 100 Y C 0.384 176.137 175.900 -0.245 0.000 1.021 100 Y CA 0.360 58.468 58.100 0.013 0.000 1.025 100 Y CB 1.434 39.929 38.460 0.059 0.000 1.266 100 Y HN 0.741 nan 8.280 nan 0.000 0.448 101 G N 3.566 111.602 108.800 -1.275 0.000 2.624 101 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.190 101 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.190 101 G C -0.564 173.931 174.900 -0.676 0.000 1.008 101 G CA -0.359 43.824 45.100 -1.528 0.000 0.731 101 G HN 0.655 nan 8.290 nan 0.000 0.478 102 N N 1.127 119.740 118.700 -0.146 0.000 2.513 102 N HA 0.573 5.309 4.740 -0.007 0.000 0.274 102 N C 0.773 176.340 175.510 0.096 0.000 1.189 102 N CA -0.551 52.552 53.050 0.089 0.000 0.975 102 N CB 0.375 38.850 38.487 -0.021 0.000 1.157 102 N HN 0.132 nan 8.380 nan 0.000 0.465 103 R N 1.657 122.190 120.500 0.055 0.000 3.610 103 R HA -0.227 4.109 4.340 -0.007 0.000 0.274 103 R C -0.486 175.856 176.300 0.072 0.000 1.123 103 R CA 0.371 56.505 56.100 0.056 0.000 0.747 103 R CB -1.828 28.506 30.300 0.057 0.000 1.149 103 R HN 0.801 nan 8.270 nan 0.000 0.471 104 Q N -2.187 117.618 119.800 0.009 0.000 2.393 104 Q HA -0.233 4.103 4.340 -0.007 0.000 0.235 104 Q C 0.124 176.137 176.000 0.022 0.000 0.823 104 Q CA 2.003 57.804 55.803 -0.002 0.000 1.284 104 Q CB -1.067 27.684 28.738 0.020 0.000 1.669 104 Q HN 0.684 nan 8.270 nan 0.000 0.597 105 E N 0.934 121.167 120.200 0.055 0.000 2.223 105 E HA 0.149 4.495 4.350 -0.007 0.000 0.282 105 E C 0.677 177.282 176.600 0.008 0.000 1.046 105 E CA 0.197 56.630 56.400 0.056 0.000 0.857 105 E CB 0.643 30.420 29.700 0.128 0.000 1.055 105 E HN 0.107 nan 8.360 nan 0.000 0.409 106 K N 2.967 123.381 120.400 0.022 0.000 2.228 106 K HA -0.019 4.297 4.320 -0.007 0.000 0.202 106 K C 0.285 176.899 176.600 0.023 0.000 1.051 106 K CA 0.372 56.700 56.287 0.068 0.000 0.960 106 K CB -0.031 32.478 32.500 0.016 0.000 0.743 106 K HN 0.436 nan 8.250 nan 0.000 0.458 107 N N 0.772 119.429 118.700 -0.072 0.000 2.529 107 N HA 0.051 4.787 4.740 -0.007 0.000 0.278 107 N C -0.419 174.979 175.510 -0.187 0.000 1.146 107 N CA -0.371 52.592 53.050 -0.145 0.000 0.980 107 N CB 0.563 38.942 38.487 -0.181 0.000 1.124 107 N HN -0.140 nan 8.380 nan 0.000 0.458 108 I N 2.550 122.969 120.570 -0.252 0.000 2.845 108 I HA -0.060 4.106 4.170 -0.007 0.000 0.296 108 I C 0.531 176.414 176.117 -0.390 0.000 1.216 108 I CA 0.860 61.930 61.300 -0.385 0.000 1.438 108 I CB -0.288 37.272 38.000 -0.734 0.000 1.342 108 I HN 0.501 nan 8.210 nan 0.000 0.577 109 K N 6.057 126.241 120.400 -0.360 0.000 2.385 109 K HA 0.548 4.864 4.320 -0.007 0.000 0.248 109 K C -0.634 175.937 176.600 -0.048 0.000 0.955 109 K CA -1.031 55.051 56.287 -0.342 0.000 0.816 109 K CB 2.315 34.361 32.500 -0.757 0.000 1.250 109 K HN 0.388 nan 8.250 nan 0.000 0.434 110 L N 2.054 123.319 121.223 0.069 0.000 2.416 110 L HA 0.194 4.530 4.340 -0.007 0.000 0.272 110 L C -0.519 176.618 176.870 0.444 0.000 1.161 110 L CA -0.133 54.855 54.840 0.246 0.000 0.845 110 L CB -0.005 42.160 42.059 0.178 0.000 1.119 110 L HN 0.489 nan 8.230 nan 0.000 0.464 111 Y N 2.016 122.512 120.300 0.326 0.000 2.534 111 Y HA 0.219 4.763 4.550 -0.011 0.000 0.345 111 Y C 0.564 176.667 175.900 0.339 0.000 1.031 111 Y CA -1.150 57.183 58.100 0.387 0.000 1.022 111 Y CB 1.733 40.475 38.460 0.471 0.000 1.292 111 Y HN 0.449 nan 8.280 nan 0.000 0.459 112 K N 2.406 122.695 120.400 -0.184 0.000 2.288 112 K HA 0.105 4.421 4.320 -0.007 0.000 0.201 112 K C 0.731 177.353 176.600 0.037 0.000 1.048 112 K CA 0.713 56.940 56.287 -0.100 0.000 0.956 112 K CB -0.025 32.359 32.500 -0.193 0.000 0.746 112 K HN 0.777 nan 8.250 nan 0.000 0.461 113 G N 0.698 109.346 108.800 -0.254 0.000 2.503 113 G HA2 0.098 4.054 3.960 -0.007 0.000 0.257 113 G HA3 0.098 4.054 3.960 -0.007 0.000 0.257 113 G C 0.194 175.248 174.900 0.256 0.000 1.214 113 G CA -0.432 44.706 45.100 0.064 0.000 0.839 113 G HN 0.181 nan 8.290 nan 0.000 0.559 114 S N 0.816 116.538 115.700 0.037 0.000 2.809 114 S HA 0.433 4.899 4.470 -0.007 0.000 0.248 114 S C 0.987 175.523 174.600 -0.107 0.000 1.071 114 S CA -0.016 58.044 58.200 -0.234 0.000 1.059 114 S CB 0.470 63.399 63.200 -0.452 0.000 0.923 114 S HN 0.890 nan 8.310 nan 0.000 0.516 115 G N 1.571 110.363 108.800 -0.013 0.000 2.514 115 G HA2 0.421 4.377 3.960 -0.007 0.000 0.245 115 G HA3 0.421 4.377 3.960 -0.007 0.000 0.245 115 G C 0.789 175.656 174.900 -0.055 0.000 1.488 115 G CA -0.725 44.333 45.100 -0.070 0.000 1.063 115 G HN 0.351 nan 8.290 nan 0.000 0.557 116 L N -1.395 119.744 121.223 -0.139 0.000 2.275 116 L HA -0.022 4.314 4.340 -0.007 0.000 0.215 116 L C 2.251 179.185 176.870 0.107 0.000 1.119 116 L CA 0.526 55.322 54.840 -0.073 0.000 0.790 116 L CB -0.182 41.798 42.059 -0.131 0.000 0.919 116 L HN 0.435 nan 8.230 nan 0.000 0.443 117 W N -1.062 120.223 121.300 -0.024 0.000 3.256 117 W HA 0.117 4.763 4.660 -0.024 0.000 0.269 117 W C 1.891 178.496 176.519 0.144 0.000 1.310 117 W CA -0.220 57.143 57.345 0.030 0.000 1.673 117 W CB -0.608 28.924 29.460 0.121 0.000 1.115 117 W HN -0.018 nan 8.180 nan 0.000 0.686 118 S N -0.518 115.406 115.700 0.373 0.000 2.554 118 S HA 0.221 4.687 4.470 -0.007 0.000 0.226 118 S C 0.498 175.369 174.600 0.452 0.000 0.980 118 S CA -0.295 58.232 58.200 0.545 0.000 0.939 118 S CB 0.388 63.842 63.200 0.424 0.000 0.832 118 S HN 0.018 nan 8.310 nan 0.000 0.486 119 R N 0.612 121.146 120.500 0.058 0.000 2.338 119 R HA 0.480 4.816 4.340 -0.007 0.000 0.317 119 R C -1.730 174.395 176.300 -0.292 0.000 0.968 119 R CA -0.316 55.792 56.100 0.013 0.000 0.849 119 R CB 1.118 31.407 30.300 -0.019 0.000 1.128 119 R HN 0.190 nan 8.270 nan 0.000 0.448 120 W N 2.009 123.380 121.300 0.117 0.000 3.129 120 W HA 0.434 5.088 4.660 -0.011 0.000 0.333 120 W C -0.402 176.127 176.519 0.018 0.000 1.141 120 W CA -0.681 56.685 57.345 0.035 0.000 1.224 120 W CB 1.629 31.023 29.460 -0.110 0.000 1.393 120 W HN 0.224 nan 8.180 nan 0.000 0.499 121 K N 0.931 121.500 120.400 0.280 0.000 2.295 121 K HA 0.659 4.975 4.320 -0.007 0.000 0.239 121 K C -0.800 175.934 176.600 0.223 0.000 0.991 121 K CA -1.162 55.253 56.287 0.213 0.000 0.845 121 K CB 2.137 34.778 32.500 0.234 0.000 1.197 121 K HN 0.157 nan 8.250 nan 0.000 0.441 122 V N 2.901 122.871 119.914 0.094 0.000 2.485 122 V HA -0.087 4.029 4.120 -0.007 0.000 0.287 122 V C -0.211 175.985 176.094 0.169 0.000 1.022 122 V CA 0.033 62.389 62.300 0.093 0.000 1.067 122 V CB -0.609 31.171 31.823 -0.072 0.000 0.967 122 V HN 0.556 nan 8.190 nan 0.000 0.479 123 Y N 4.857 125.232 120.300 0.125 0.000 2.717 123 Y HA 0.353 4.899 4.550 -0.007 0.000 0.330 123 Y C 1.277 177.134 175.900 -0.072 0.000 1.217 123 Y CA 1.070 59.153 58.100 -0.029 0.000 1.506 123 Y CB 0.307 38.777 38.460 0.017 0.000 1.268 123 Y HN 0.944 nan 8.280 nan 0.000 0.561 124 G N 3.167 111.541 108.800 -0.711 0.000 2.157 124 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.248 124 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.248 124 G C 0.050 174.796 174.900 -0.256 0.000 0.979 124 G CA 0.381 45.148 45.100 -0.556 0.000 0.650 124 G HN 1.347 nan 8.290 nan 0.000 0.529 125 T N -3.801 110.653 114.554 -0.165 0.000 2.812 125 T HA 0.675 5.021 4.350 -0.007 0.000 0.294 125 T C 0.738 175.417 174.700 -0.035 0.000 1.159 125 T CA 0.783 62.835 62.100 -0.081 0.000 1.008 125 T CB 1.590 70.427 68.868 -0.051 0.000 1.289 125 T HN 0.990 nan 8.240 nan 0.000 0.514 126 T N -1.592 112.953 114.554 -0.016 0.000 3.176 126 T HA 0.314 4.660 4.350 -0.007 0.000 0.263 126 T C -0.375 174.338 174.700 0.022 0.000 1.021 126 T CA -0.479 61.630 62.100 0.016 0.000 0.905 126 T CB -0.337 68.537 68.868 0.010 0.000 1.057 126 T HN 0.585 nan 8.240 nan 0.000 0.558 127 D N 3.109 123.514 120.400 0.009 0.000 2.229 127 D HA 0.325 4.961 4.640 -0.007 0.000 0.249 127 D C -0.105 176.203 176.300 0.014 0.000 1.027 127 D CA -0.314 53.687 54.000 0.001 0.000 0.923 127 D CB 1.399 42.180 40.800 -0.032 0.000 1.174 127 D HN 0.464 nan 8.370 nan 0.000 0.443 128 D N -0.431 119.981 120.400 0.022 0.000 2.384 128 D HA -0.011 4.625 4.640 -0.007 0.000 0.244 128 D C 1.368 177.659 176.300 -0.014 0.000 1.251 128 D CA -0.387 53.643 54.000 0.050 0.000 0.961 128 D CB 0.780 41.641 40.800 0.103 0.000 1.116 128 D HN 0.222 nan 8.370 nan 0.000 0.484 129 L N -0.513 120.697 121.223 -0.022 0.000 2.275 129 L HA -0.078 4.258 4.340 -0.007 0.000 0.215 129 L C 1.928 178.822 176.870 0.041 0.000 1.119 129 L CA 0.530 55.295 54.840 -0.124 0.000 0.790 129 L CB -0.319 41.532 42.059 -0.345 0.000 0.919 129 L HN 0.506 nan 8.230 nan 0.000 0.443 130 c N -0.263 118.369 118.600 0.054 0.000 2.511 130 c HA -0.046 4.520 4.570 -0.007 0.000 0.277 130 c C 2.891 176.809 174.090 -0.287 0.000 1.451 130 c CA 0.738 56.945 56.329 -0.204 0.000 1.735 130 c CB -1.321 41.119 42.510 -0.117 0.000 1.704 130 c HN 0.647 nan 8.230 nan 0.000 0.571 131 S N 0.482 116.064 115.700 -0.196 0.000 2.515 131 S HA -0.000 4.466 4.470 -0.007 0.000 0.231 131 S C 1.486 175.940 174.600 -0.244 0.000 0.987 131 S CA 0.826 58.912 58.200 -0.190 0.000 0.936 131 S CB -0.214 62.908 63.200 -0.129 0.000 0.766 131 S HN 0.579 nan 8.310 nan 0.000 0.528 132 R N 0.928 121.231 120.500 -0.327 0.000 2.546 132 R HA 0.410 4.746 4.340 -0.007 0.000 0.320 132 R C 0.898 176.976 176.300 -0.371 0.000 1.021 132 R CA 0.391 56.324 56.100 -0.278 0.000 1.088 132 R CB 0.420 30.510 30.300 -0.350 0.000 1.278 132 R HN 0.504 nan 8.270 nan 0.000 0.557 133 G N -0.766 107.578 108.800 -0.760 0.000 3.008 133 G HA2 0.478 4.434 3.960 -0.007 0.000 0.181 133 G HA3 0.478 4.434 3.960 -0.007 0.000 0.181 133 G C -1.066 173.233 174.900 -1.000 0.000 1.309 133 G CA -0.279 44.083 45.100 -1.230 0.000 1.009 133 G HN 0.026 nan 8.290 nan 0.000 0.584 134 Y N -0.421 119.665 120.300 -0.357 0.000 2.587 134 Y HA 0.530 5.076 4.550 -0.007 0.000 0.337 134 Y C 0.476 176.278 175.900 -0.163 0.000 1.065 134 Y CA -0.366 57.634 58.100 -0.167 0.000 1.126 134 Y CB 1.550 39.971 38.460 -0.066 0.000 1.279 134 Y HN 0.786 nan 8.280 nan 0.000 0.489 135 E N 0.000 120.243 120.200 0.071 0.000 2.725 135 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 135 E CA 0.000 56.406 56.400 0.009 0.000 0.976 135 E CB 0.000 29.705 29.700 0.009 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440