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 3kby_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHXFNXLEQ QIIHSQDXAH FRSEFFYVNH EHRENYEALL IYYKNSIDNP DATA SEQUENCE IVDGACYILA LPEIFNSVDV FESELPFSWV YDENGITETX KSLSIPLQYL DATA SEQUENCE VAAALEVTDV NIFKPSGFTX GXNNWNIAQX RIFWQYTAII RKEAL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 4.107 3.960 0.246 0.000 0.244 -2 G C 0.000 174.946 174.900 0.077 0.000 0.946 -2 G CA 0.000 45.032 45.100 -0.113 0.000 0.502 -1 S N -0.895 114.859 115.700 0.090 0.000 2.606 -1 S HA 0.427 5.044 4.470 0.246 0.000 0.257 -1 S C 0.582 175.311 174.600 0.214 0.000 1.327 -1 S CA 0.130 58.413 58.200 0.139 0.000 0.984 -1 S CB 0.817 64.082 63.200 0.110 0.000 0.941 -1 S HN 0.946 nan 8.310 nan 0.000 0.576 6 E N 0.152 120.099 120.200 -0.421 0.000 2.085 6 E HA -0.215 4.282 4.350 0.246 0.000 0.194 6 E C 1.363 177.845 176.600 -0.197 0.000 0.994 6 E CA 1.676 57.850 56.400 -0.377 0.000 0.801 6 E CB 0.125 29.504 29.700 -0.535 0.000 0.743 6 E HN 0.510 nan 8.360 nan 0.000 0.453 7 Q N 0.241 119.937 119.800 -0.173 0.000 2.119 7 Q HA -0.154 4.333 4.340 0.246 0.000 0.201 7 Q C 2.035 178.009 176.000 -0.043 0.000 0.972 7 Q CA 0.913 56.660 55.803 -0.093 0.000 0.847 7 Q CB -0.405 28.274 28.738 -0.098 0.000 0.903 7 Q HN 0.274 nan 8.270 nan 0.000 0.433 8 Q N 0.832 120.593 119.800 -0.064 0.000 2.096 8 Q HA -0.115 4.373 4.340 0.246 0.000 0.204 8 Q C 2.110 178.116 176.000 0.009 0.000 0.982 8 Q CA 1.093 56.887 55.803 -0.016 0.000 0.850 8 Q CB -0.177 28.535 28.738 -0.043 0.000 0.901 8 Q HN 0.437 nan 8.270 nan 0.000 0.422 9 I N 0.271 120.817 120.570 -0.039 0.000 2.179 9 I HA -0.306 4.012 4.170 0.246 0.000 0.242 9 I C 2.438 178.543 176.117 -0.019 0.000 1.088 9 I CA 0.972 62.249 61.300 -0.038 0.000 1.357 9 I CB -0.293 37.667 38.000 -0.066 0.000 1.051 9 I HN 0.148 nan 8.210 nan 0.000 0.409 10 I N -0.026 120.536 120.570 -0.013 0.000 2.226 10 I HA -0.353 3.964 4.170 0.246 0.000 0.245 10 I C 2.689 178.828 176.117 0.037 0.000 1.100 10 I CA 1.644 62.949 61.300 0.010 0.000 1.374 10 I CB -0.554 37.450 38.000 0.007 0.000 1.057 10 I HN 0.296 nan 8.210 nan 0.000 0.413 11 H N 0.852 119.901 119.070 -0.035 0.000 2.353 11 H HA -0.177 4.527 4.556 0.248 0.000 0.300 11 H C 2.445 177.759 175.328 -0.024 0.000 1.090 11 H CA 2.023 58.053 56.048 -0.029 0.000 1.327 11 H CB -0.060 29.679 29.762 -0.037 0.000 1.383 11 H HN 0.356 nan 8.280 nan 0.000 0.508 12 S N -0.463 115.208 115.700 -0.050 0.000 2.402 12 S HA -0.194 4.423 4.470 0.246 0.000 0.229 12 S C 2.038 176.558 174.600 -0.134 0.000 1.021 12 S CA 1.208 59.344 58.200 -0.106 0.000 0.974 12 S CB -0.225 62.953 63.200 -0.036 0.000 0.800 12 S HN 0.618 nan 8.310 nan 0.000 0.484 13 Q N 1.235 120.975 119.800 -0.101 0.000 2.084 13 Q HA -0.020 4.468 4.340 0.246 0.000 0.202 13 Q C 0.355 176.298 176.000 -0.094 0.000 0.978 13 Q CA 1.105 56.835 55.803 -0.122 0.000 0.844 13 Q CB -0.249 28.460 28.738 -0.049 0.000 0.898 13 Q HN 0.603 nan 8.270 nan 0.000 0.426 17 H N -0.898 118.152 119.070 -0.033 0.000 2.353 17 H HA -0.060 4.642 4.556 0.243 0.000 0.300 17 H C 1.906 177.241 175.328 0.012 0.000 1.090 17 H CA 1.985 58.027 56.048 -0.010 0.000 1.327 17 H CB -0.448 29.320 29.762 0.011 0.000 1.383 17 H HN 0.538 nan 8.280 nan 0.000 0.508 18 F N 2.157 122.110 119.950 0.006 0.000 2.069 18 F HA -0.203 4.483 4.527 0.266 0.000 0.298 18 F C 2.558 178.196 175.800 -0.270 0.000 1.113 18 F CA 1.462 59.438 58.000 -0.041 0.000 1.214 18 F CB -0.134 38.863 39.000 -0.005 0.000 0.978 18 F HN -0.067 nan 8.300 nan 0.000 0.474 19 R N -0.028 120.177 120.500 -0.492 0.000 2.159 19 R HA -0.151 4.336 4.340 0.246 0.000 0.237 19 R C 2.463 178.414 176.300 -0.583 0.000 1.131 19 R CA 1.400 56.815 56.100 -1.142 0.000 0.982 19 R CB -0.833 29.150 30.300 -0.528 0.000 0.868 19 R HN 0.477 nan 8.270 nan 0.000 0.453 20 S N 0.905 116.471 115.700 -0.224 0.000 2.442 20 S HA -0.134 4.483 4.470 0.246 0.000 0.236 20 S C 1.365 175.995 174.600 0.049 0.000 1.007 20 S CA 1.045 59.227 58.200 -0.030 0.000 0.965 20 S CB -0.025 63.178 63.200 0.005 0.000 0.773 20 S HN 0.410 nan 8.310 nan 0.000 0.504 21 E N 0.034 120.207 120.200 -0.044 0.000 2.479 21 E HA 0.214 4.712 4.350 0.246 0.000 0.193 21 E C -0.469 176.207 176.600 0.127 0.000 1.049 21 E CA -0.425 55.993 56.400 0.031 0.000 0.870 21 E CB 0.058 29.746 29.700 -0.020 0.000 0.944 21 E HN 0.426 nan 8.360 nan 0.000 0.492 22 F N 0.820 120.694 119.950 -0.127 0.000 2.485 22 F HA 0.103 4.767 4.527 0.229 0.000 0.327 22 F C 0.668 176.269 175.800 -0.332 0.000 1.203 22 F CA -1.710 56.090 58.000 -0.334 0.000 1.295 22 F CB -0.129 38.498 39.000 -0.621 0.000 1.191 22 F HN -0.083 nan 8.300 nan 0.000 0.588 23 F N 2.169 121.999 119.950 -0.200 0.000 2.529 23 F HA 0.272 4.847 4.527 0.080 0.000 0.365 23 F C -1.172 174.439 175.800 -0.315 0.000 1.102 23 F CA -0.309 57.619 58.000 -0.119 0.000 1.271 23 F CB -0.050 38.943 39.000 -0.013 0.000 1.120 23 F HN 0.204 nan 8.300 nan 0.000 0.579 24 Y N 4.083 123.910 120.300 -0.789 0.000 2.524 24 Y HA 0.305 5.001 4.550 0.243 0.000 0.347 24 Y C 0.633 176.040 175.900 -0.820 0.000 1.005 24 Y CA -0.802 56.961 58.100 -0.563 0.000 1.025 24 Y CB 1.424 39.686 38.460 -0.330 0.000 1.275 24 Y HN 0.448 nan 8.280 nan 0.000 0.460 25 V N -0.999 118.894 119.914 -0.034 0.000 2.626 25 V HA -0.017 4.251 4.120 0.246 0.000 0.252 25 V C 0.009 176.068 176.094 -0.059 0.000 1.067 25 V CA 1.910 64.163 62.300 -0.079 0.000 1.081 25 V CB -0.946 30.883 31.823 0.009 0.000 0.686 25 V HN 0.928 nan 8.190 nan 0.000 0.468 26 N N -1.555 117.132 118.700 -0.022 0.000 3.339 26 N HA 0.147 5.034 4.740 0.246 0.000 0.275 26 N C 0.628 176.065 175.510 -0.122 0.000 1.514 26 N CA -0.096 52.896 53.050 -0.096 0.000 0.879 26 N CB -0.101 38.240 38.487 -0.243 0.000 1.557 26 N HN 0.204 nan 8.380 nan 0.000 0.524 27 H N -1.211 117.819 119.070 -0.066 0.000 2.423 27 H HA 0.091 4.790 4.556 0.239 0.000 0.297 27 H C 0.353 175.599 175.328 -0.138 0.000 1.075 27 H CA 1.539 57.514 56.048 -0.123 0.000 1.342 27 H CB -0.166 29.541 29.762 -0.091 0.000 1.395 27 H HN 0.661 nan 8.280 nan 0.000 0.530 28 E N 0.659 120.664 120.200 -0.326 0.000 2.051 28 E HA -0.177 4.320 4.350 0.246 0.000 0.192 28 E C 2.338 178.836 176.600 -0.169 0.000 0.991 28 E CA 1.140 57.412 56.400 -0.213 0.000 0.799 28 E CB -0.456 29.110 29.700 -0.224 0.000 0.748 28 E HN 0.717 nan 8.360 nan 0.000 0.449 29 H N 0.293 119.215 119.070 -0.245 0.000 2.319 29 H HA -0.155 4.544 4.556 0.238 0.000 0.297 29 H C 2.340 177.557 175.328 -0.185 0.000 1.097 29 H CA 1.557 57.493 56.048 -0.186 0.000 1.285 29 H CB 0.168 29.869 29.762 -0.102 0.000 1.368 29 H HN -0.013 nan 8.280 nan 0.000 0.495 30 R N 0.581 120.815 120.500 -0.443 0.000 2.073 30 R HA -0.139 4.348 4.340 0.246 0.000 0.234 30 R C 2.244 178.357 176.300 -0.311 0.000 1.134 30 R CA 1.903 57.534 56.100 -0.781 0.000 0.952 30 R CB -0.021 29.637 30.300 -1.069 0.000 0.850 30 R HN 0.539 nan 8.270 nan 0.000 0.433 31 E N 0.010 120.073 120.200 -0.228 0.000 2.051 31 E HA -0.179 4.318 4.350 0.246 0.000 0.192 31 E C 1.827 178.336 176.600 -0.151 0.000 0.991 31 E CA 1.307 57.614 56.400 -0.156 0.000 0.799 31 E CB -0.094 29.534 29.700 -0.121 0.000 0.748 31 E HN 0.384 nan 8.360 nan 0.000 0.449 32 N N 0.408 118.945 118.700 -0.271 0.000 2.104 32 N HA -0.210 4.677 4.740 0.246 0.000 0.190 32 N C 1.675 177.164 175.510 -0.035 0.000 1.024 32 N CA 1.060 53.832 53.050 -0.463 0.000 0.853 32 N CB -0.587 37.336 38.487 -0.939 0.000 1.008 32 N HN 0.248 nan 8.380 nan 0.000 0.424 33 Y N 2.218 122.474 120.300 -0.073 0.000 2.145 33 Y HA -0.128 4.571 4.550 0.249 0.000 0.286 33 Y C 2.030 177.994 175.900 0.107 0.000 1.145 33 Y CA 1.398 59.552 58.100 0.090 0.000 1.148 33 Y CB -0.324 38.231 38.460 0.158 0.000 0.981 33 Y HN 0.001 nan 8.280 nan 0.000 0.507 34 E N 0.264 120.421 120.200 -0.073 0.000 2.110 34 E HA -0.171 4.326 4.350 0.246 0.000 0.193 34 E C 2.430 179.022 176.600 -0.013 0.000 0.988 34 E CA 1.121 57.430 56.400 -0.152 0.000 0.804 34 E CB -0.693 28.925 29.700 -0.136 0.000 0.745 34 E HN 0.546 nan 8.360 nan 0.000 0.458 35 A N 1.130 123.995 122.820 0.074 0.000 1.902 35 A HA -0.132 4.336 4.320 0.246 0.000 0.217 35 A C 2.374 180.171 177.584 0.355 0.000 1.181 35 A CA 1.082 53.242 52.037 0.205 0.000 0.623 35 A CB -0.669 18.502 19.000 0.286 0.000 0.818 35 A HN 0.173 nan 8.150 nan 0.000 0.443 36 L N -0.677 120.764 121.223 0.362 0.000 2.109 36 L HA -0.108 4.379 4.340 0.246 0.000 0.207 36 L C 2.471 179.584 176.870 0.405 0.000 1.086 36 L CA 0.697 55.806 54.840 0.449 0.000 0.760 36 L CB -0.379 41.942 42.059 0.436 0.000 0.910 36 L HN 0.367 nan 8.230 nan 0.000 0.437 37 L N -0.560 120.792 121.223 0.215 0.000 2.083 37 L HA -0.248 4.240 4.340 0.246 0.000 0.209 37 L C 2.429 179.381 176.870 0.137 0.000 1.083 37 L CA 1.369 56.286 54.840 0.129 0.000 0.752 37 L CB -0.396 41.614 42.059 -0.080 0.000 0.899 37 L HN 0.238 nan 8.230 nan 0.000 0.433 38 I N -1.532 119.115 120.570 0.128 0.000 2.202 38 I HA -0.339 3.979 4.170 0.246 0.000 0.242 38 I C 2.548 178.749 176.117 0.141 0.000 1.091 38 I CA 1.411 62.775 61.300 0.107 0.000 1.368 38 I CB -0.356 37.696 38.000 0.086 0.000 1.058 38 I HN 0.164 nan 8.210 nan 0.000 0.410 39 Y N 1.195 121.550 120.300 0.093 0.000 2.145 39 Y HA -0.214 4.483 4.550 0.245 0.000 0.286 39 Y C 0.712 176.548 175.900 -0.107 0.000 1.145 39 Y CA 1.205 59.308 58.100 0.004 0.000 1.148 39 Y CB -0.301 38.225 38.460 0.109 0.000 0.981 39 Y HN 0.045 nan 8.280 nan 0.000 0.507 40 Y N 2.228 122.589 120.300 0.102 0.000 2.714 40 Y HA 0.187 4.884 4.550 0.245 0.000 0.333 40 Y C 1.266 177.167 175.900 0.002 0.000 1.220 40 Y CA -0.993 57.101 58.100 -0.009 0.000 1.513 40 Y CB 0.093 38.613 38.460 0.100 0.000 1.435 40 Y HN -0.034 nan 8.280 nan 0.000 0.489 41 K N 0.927 121.358 120.400 0.052 0.000 2.218 41 K HA -0.214 4.253 4.320 0.246 0.000 0.205 41 K C 0.812 177.453 176.600 0.068 0.000 1.046 41 K CA 1.059 57.373 56.287 0.045 0.000 0.933 41 K CB -0.197 32.302 32.500 -0.003 0.000 0.728 41 K HN 0.704 nan 8.250 nan 0.000 0.454 42 N N 0.707 119.460 118.700 0.087 0.000 2.609 42 N HA -0.105 4.783 4.740 0.246 0.000 0.190 42 N C 1.491 177.056 175.510 0.091 0.000 1.157 42 N CA 0.790 53.888 53.050 0.080 0.000 0.918 42 N CB 0.037 38.571 38.487 0.079 0.000 0.978 42 N HN 0.231 nan 8.380 nan 0.000 0.448 43 S N 0.733 116.504 115.700 0.119 0.000 2.406 43 S HA -0.118 4.499 4.470 0.246 0.000 0.228 43 S C 1.979 176.643 174.600 0.107 0.000 1.020 43 S CA 0.459 58.736 58.200 0.129 0.000 0.965 43 S CB -0.564 62.739 63.200 0.170 0.000 0.798 43 S HN 0.507 nan 8.310 nan 0.000 0.488 44 I N 2.237 122.859 120.570 0.087 0.000 2.423 44 I HA -0.156 4.162 4.170 0.246 0.000 0.254 44 I C 1.311 177.474 176.117 0.076 0.000 1.151 44 I CA 2.076 63.422 61.300 0.077 0.000 1.421 44 I CB -0.435 37.601 38.000 0.060 0.000 1.079 44 I HN 0.354 nan 8.210 nan 0.000 0.431 45 D N -1.400 119.039 120.400 0.065 0.000 2.473 45 D HA 0.081 4.869 4.640 0.246 0.000 0.242 45 D C 0.579 176.910 176.300 0.051 0.000 1.106 45 D CA -0.183 53.849 54.000 0.052 0.000 0.854 45 D CB -0.408 40.413 40.800 0.036 0.000 1.192 45 D HN 0.260 nan 8.370 nan 0.000 0.503 46 N N 0.807 119.542 118.700 0.059 0.000 2.501 46 N HA 0.254 5.141 4.740 0.246 0.000 0.245 46 N C -2.011 173.538 175.510 0.066 0.000 0.974 46 N CA -2.215 50.868 53.050 0.055 0.000 0.941 46 N CB 1.895 40.413 38.487 0.052 0.000 1.122 46 N HN -0.241 nan 8.380 nan 0.000 0.507 47 P HA -0.076 nan 4.420 nan 0.000 0.218 47 P C 1.311 178.642 177.300 0.052 0.000 1.146 47 P CA 1.022 64.152 63.100 0.050 0.000 0.813 47 P CB 0.410 32.117 31.700 0.012 0.000 0.778 48 I N -1.564 119.040 120.570 0.057 0.000 2.315 48 I HA -0.179 4.138 4.170 0.246 0.000 0.248 48 I C 2.076 178.270 176.117 0.129 0.000 1.117 48 I CA 1.150 62.506 61.300 0.093 0.000 1.404 48 I CB -0.464 37.592 38.000 0.094 0.000 1.071 48 I HN -0.160 nan 8.210 nan 0.000 0.419 49 V N 0.444 120.411 119.914 0.089 0.000 2.379 49 V HA -0.270 3.997 4.120 0.246 0.000 0.245 49 V C 2.271 178.441 176.094 0.125 0.000 1.044 49 V CA 2.012 64.344 62.300 0.053 0.000 1.036 49 V CB -0.627 31.218 31.823 0.037 0.000 0.664 49 V HN 0.449 nan 8.190 nan 0.000 0.453 50 D N 1.072 121.577 120.400 0.175 0.000 2.106 50 D HA -0.158 4.630 4.640 0.246 0.000 0.191 50 D C 2.210 178.733 176.300 0.372 0.000 0.997 50 D CA 1.959 56.128 54.000 0.282 0.000 0.834 50 D CB -0.582 40.367 40.800 0.248 0.000 0.956 50 D HN 0.352 nan 8.370 nan 0.000 0.448 51 G N 0.298 109.259 108.800 0.268 0.000 2.440 51 G HA2 -0.206 3.901 3.960 0.246 0.000 0.218 51 G HA3 -0.206 3.901 3.960 0.246 0.000 0.218 51 G C 1.787 177.054 174.900 0.611 0.000 1.154 51 G CA 1.735 47.051 45.100 0.359 0.000 0.767 51 G HN 0.490 nan 8.290 nan 0.000 0.552 52 A N 0.110 123.187 122.820 0.429 0.000 1.883 52 A HA -0.115 4.353 4.320 0.246 0.000 0.217 52 A C 2.598 180.256 177.584 0.124 0.000 1.186 52 A CA 1.855 54.018 52.037 0.211 0.000 0.624 52 A CB -1.108 17.794 19.000 -0.163 0.000 0.822 52 A HN 0.434 nan 8.150 nan 0.000 0.444 53 C N -2.252 117.174 119.300 0.210 0.000 2.401 53 C HA -0.158 4.450 4.460 0.246 0.000 0.276 53 C C 2.508 177.791 174.990 0.490 0.000 1.233 53 C CA 1.109 60.346 59.018 0.365 0.000 1.753 53 C CB -1.663 26.374 27.740 0.495 0.000 2.029 53 C HN 0.730 nan 8.230 nan 0.000 0.478 54 Y N 1.425 121.924 120.300 0.331 0.000 2.224 54 Y HA -0.136 4.553 4.550 0.232 0.000 0.289 54 Y C 2.235 178.282 175.900 0.245 0.000 1.146 54 Y CA 1.534 59.645 58.100 0.018 0.000 1.182 54 Y CB -0.258 38.100 38.460 -0.171 0.000 0.983 54 Y HN 0.187 nan 8.280 nan 0.000 0.524 55 I N -0.088 120.633 120.570 0.251 0.000 2.233 55 I HA -0.252 4.065 4.170 0.246 0.000 0.243 55 I C 2.361 178.578 176.117 0.167 0.000 1.093 55 I CA 1.188 62.581 61.300 0.155 0.000 1.380 55 I CB -1.397 36.772 38.000 0.282 0.000 1.067 55 I HN 0.305 nan 8.210 nan 0.000 0.413 56 L N 0.913 122.276 121.223 0.233 0.000 2.187 56 L HA -0.173 4.314 4.340 0.246 0.000 0.213 56 L C 2.633 179.652 176.870 0.248 0.000 1.100 56 L CA 1.158 56.139 54.840 0.236 0.000 0.765 56 L CB -0.674 41.484 42.059 0.165 0.000 0.904 56 L HN 0.189 nan 8.230 nan 0.000 0.437 57 A N -0.178 122.778 122.820 0.227 0.000 2.121 57 A HA 0.005 4.473 4.320 0.246 0.000 0.218 57 A C 1.200 178.811 177.584 0.045 0.000 1.154 57 A CA 0.228 52.371 52.037 0.177 0.000 0.679 57 A CB -0.564 18.601 19.000 0.275 0.000 0.795 57 A HN 0.273 nan 8.150 nan 0.000 0.458 58 L N 0.175 121.317 121.223 -0.136 0.000 2.559 58 L HA 0.013 4.500 4.340 0.246 0.000 0.274 58 L C -1.403 175.400 176.870 -0.112 0.000 1.205 58 L CA -1.104 53.515 54.840 -0.368 0.000 0.907 58 L CB 0.454 42.315 42.059 -0.331 0.000 1.153 58 L HN 0.109 nan 8.230 nan 0.000 0.490 59 P HA -0.196 nan 4.420 nan 0.000 0.216 59 P C 1.052 178.362 177.300 0.017 0.000 1.150 59 P CA 1.270 64.363 63.100 -0.013 0.000 0.843 59 P CB 0.228 31.891 31.700 -0.061 0.000 0.787 60 E N -1.135 119.048 120.200 -0.029 0.000 2.153 60 E HA -0.137 4.360 4.350 0.246 0.000 0.194 60 E C 1.883 178.474 176.600 -0.015 0.000 0.988 60 E CA 0.853 57.241 56.400 -0.020 0.000 0.811 60 E CB -0.351 29.332 29.700 -0.029 0.000 0.746 60 E HN 0.301 nan 8.360 nan 0.000 0.466 61 I N -0.298 120.275 120.570 0.004 0.000 2.385 61 I HA -0.156 4.161 4.170 0.246 0.000 0.244 61 I C 2.124 178.210 176.117 -0.053 0.000 1.089 61 I CA 0.361 61.651 61.300 -0.017 0.000 1.410 61 I CB -0.207 37.841 38.000 0.080 0.000 1.117 61 I HN 0.036 nan 8.210 nan 0.000 0.429 62 F N 2.437 122.315 119.950 -0.119 0.000 2.154 62 F HA -0.269 4.408 4.527 0.251 0.000 0.301 62 F C 2.153 177.879 175.800 -0.122 0.000 1.087 62 F CA 1.778 59.702 58.000 -0.127 0.000 1.274 62 F CB -0.211 38.748 39.000 -0.068 0.000 1.009 62 F HN 0.119 nan 8.300 nan 0.000 0.485 63 N N -0.928 117.804 118.700 0.054 0.000 2.353 63 N HA 0.014 4.901 4.740 0.246 0.000 0.185 63 N C 1.180 176.633 175.510 -0.096 0.000 1.098 63 N CA 0.912 53.958 53.050 -0.008 0.000 0.872 63 N CB 0.309 38.834 38.487 0.062 0.000 0.970 63 N HN 0.177 nan 8.380 nan 0.000 0.467 64 S N -0.406 115.211 115.700 -0.137 0.000 2.603 64 S HA 0.238 4.856 4.470 0.246 0.000 0.232 64 S C 0.305 174.762 174.600 -0.238 0.000 1.016 64 S CA -0.298 57.813 58.200 -0.148 0.000 0.976 64 S CB 1.408 64.543 63.200 -0.108 0.000 0.921 64 S HN -0.113 nan 8.310 nan 0.000 0.516 65 V N 2.144 121.850 119.914 -0.347 0.000 2.686 65 V HA 0.363 4.630 4.120 0.246 0.000 0.306 65 V C -1.093 174.706 176.094 -0.491 0.000 1.065 65 V CA -1.053 60.940 62.300 -0.511 0.000 0.894 65 V CB 2.005 33.300 31.823 -0.879 0.000 1.004 65 V HN 0.051 nan 8.190 nan 0.000 0.424 66 D N 3.120 123.281 120.400 -0.397 0.000 2.455 66 D HA 0.090 4.877 4.640 0.246 0.000 0.234 66 D C 1.147 177.227 176.300 -0.366 0.000 1.224 66 D CA 0.031 53.839 54.000 -0.320 0.000 0.999 66 D CB 1.130 41.824 40.800 -0.177 0.000 1.072 66 D HN 0.475 nan 8.370 nan 0.000 0.514 67 V N 1.047 120.638 119.914 -0.538 0.000 3.141 67 V HA 0.000 4.268 4.120 0.246 0.000 0.265 67 V C 1.308 177.074 176.094 -0.546 0.000 1.126 67 V CA 0.782 62.776 62.300 -0.510 0.000 1.141 67 V CB -1.013 30.453 31.823 -0.594 0.000 0.743 67 V HN 0.220 nan 8.190 nan 0.000 0.492 68 F N 1.821 121.536 119.950 -0.391 0.000 2.693 68 F HA 0.288 4.962 4.527 0.245 0.000 0.303 68 F C 2.063 177.678 175.800 -0.309 0.000 1.097 68 F CA 0.414 57.999 58.000 -0.691 0.000 1.330 68 F CB -0.144 38.425 39.000 -0.718 0.000 1.067 68 F HN 0.407 nan 8.300 nan 0.000 0.565 69 E N -0.197 120.006 120.200 0.006 0.000 2.389 69 E HA 0.065 4.562 4.350 0.246 0.000 0.199 69 E C 0.557 177.249 176.600 0.152 0.000 0.978 69 E CA 0.228 56.674 56.400 0.076 0.000 0.912 69 E CB -0.007 29.711 29.700 0.029 0.000 0.907 69 E HN 0.165 nan 8.360 nan 0.000 0.494 70 S N 0.318 116.145 115.700 0.212 0.000 2.525 70 S HA 0.200 4.817 4.470 0.246 0.000 0.278 70 S C 0.666 175.472 174.600 0.343 0.000 1.234 70 S CA -0.611 57.750 58.200 0.269 0.000 1.058 70 S CB 1.907 65.308 63.200 0.335 0.000 0.983 70 S HN 0.151 nan 8.310 nan 0.000 0.495 71 E N 2.668 123.014 120.200 0.244 0.000 2.106 71 E HA 0.045 4.542 4.350 0.246 0.000 0.192 71 E C -0.065 176.720 176.600 0.308 0.000 0.984 71 E CA 1.047 57.580 56.400 0.222 0.000 0.806 71 E CB -0.107 29.669 29.700 0.126 0.000 0.750 71 E HN 0.797 nan 8.360 nan 0.000 0.458 72 L N 0.360 121.727 121.223 0.240 0.000 2.334 72 L HA 0.320 4.807 4.340 0.246 0.000 0.276 72 L C -1.762 175.145 176.870 0.061 0.000 1.014 72 L CA -2.247 52.676 54.840 0.139 0.000 0.815 72 L CB 1.538 43.633 42.059 0.060 0.000 1.268 72 L HN -0.126 nan 8.230 nan 0.000 0.428 73 P HA -0.201 nan 4.420 nan 0.000 0.217 73 P C 0.551 177.638 177.300 -0.355 0.000 1.158 73 P CA 1.805 64.565 63.100 -0.567 0.000 0.887 73 P CB 0.113 31.302 31.700 -0.851 0.000 0.792 74 F N -1.714 118.157 119.950 -0.130 0.000 2.708 74 F HA 0.174 4.847 4.527 0.243 0.000 0.300 74 F C 1.794 177.264 175.800 -0.551 0.000 1.118 74 F CA -0.219 57.516 58.000 -0.441 0.000 1.307 74 F CB -1.007 37.791 39.000 -0.336 0.000 0.986 74 F HN -0.104 nan 8.300 nan 0.000 0.522 75 S N 0.156 115.776 115.700 -0.134 0.000 2.442 75 S HA -0.195 4.422 4.470 0.246 0.000 0.236 75 S C 1.732 176.233 174.600 -0.165 0.000 1.007 75 S CA 0.959 59.069 58.200 -0.149 0.000 0.965 75 S CB -0.824 62.380 63.200 0.007 0.000 0.773 75 S HN 0.668 nan 8.310 nan 0.000 0.504 76 W N 1.007 122.310 121.300 0.006 0.000 3.180 76 W HA 0.339 5.145 4.660 0.243 0.000 0.254 76 W C 0.958 177.487 176.519 0.017 0.000 1.318 76 W CA 0.001 57.349 57.345 0.004 0.000 1.608 76 W CB -0.730 28.749 29.460 0.032 0.000 1.124 76 W HN 0.133 nan 8.180 nan 0.000 0.694 77 V N 1.110 120.702 119.914 -0.537 0.000 2.407 77 V HA -0.115 4.152 4.120 0.246 0.000 0.245 77 V C 0.527 176.599 176.094 -0.038 0.000 1.041 77 V CA 1.787 63.819 62.300 -0.446 0.000 1.040 77 V CB -0.916 30.542 31.823 -0.608 0.000 0.671 77 V HN 0.259 nan 8.190 nan 0.000 0.455 78 Y N -0.427 119.786 120.300 -0.144 0.000 2.625 78 Y HA 0.728 5.425 4.550 0.245 0.000 0.338 78 Y C -1.101 174.779 175.900 -0.033 0.000 1.123 78 Y CA -1.652 56.398 58.100 -0.082 0.000 1.046 78 Y CB 1.288 39.669 38.460 -0.131 0.000 1.299 78 Y HN 0.167 nan 8.280 nan 0.000 0.464 79 D N -0.926 119.534 120.400 0.099 0.000 2.867 79 D HA 0.132 4.919 4.640 0.246 0.000 0.308 79 D C 0.718 177.095 176.300 0.129 0.000 1.202 79 D CA -0.277 53.749 54.000 0.044 0.000 1.035 79 D CB -0.026 40.781 40.800 0.011 0.000 1.427 79 D HN 0.657 nan 8.370 nan 0.000 0.570 80 E N -0.050 120.199 120.200 0.080 0.000 2.267 80 E HA -0.195 4.303 4.350 0.246 0.000 0.197 80 E C 0.103 176.743 176.600 0.067 0.000 0.998 80 E CA 1.003 57.448 56.400 0.075 0.000 0.830 80 E CB -0.519 29.211 29.700 0.050 0.000 0.751 80 E HN 0.377 nan 8.360 nan 0.000 0.491 81 N N 0.913 119.654 118.700 0.068 0.000 2.270 81 N HA 0.162 5.050 4.740 0.246 0.000 0.198 81 N C 0.756 176.307 175.510 0.068 0.000 1.117 81 N CA 0.855 53.941 53.050 0.059 0.000 0.845 81 N CB 1.280 39.797 38.487 0.051 0.000 0.980 81 N HN 0.403 nan 8.380 nan 0.000 0.486 82 G N 1.354 110.206 108.800 0.087 0.000 2.428 82 G HA2 -0.193 3.915 3.960 0.246 0.000 0.202 82 G HA3 -0.193 3.915 3.960 0.246 0.000 0.202 82 G C -0.292 174.677 174.900 0.114 0.000 1.247 82 G CA -0.407 44.743 45.100 0.083 0.000 1.020 82 G HN 0.249 nan 8.290 nan 0.000 0.529 83 I N 0.018 120.649 120.570 0.102 0.000 2.754 83 I HA 0.547 4.865 4.170 0.246 0.000 0.285 83 I C 1.107 177.301 176.117 0.127 0.000 1.166 83 I CA 0.145 61.516 61.300 0.118 0.000 1.417 83 I CB 0.770 38.847 38.000 0.129 0.000 1.382 83 I HN 0.973 nan 8.210 nan 0.000 0.588 84 T N 1.169 115.806 114.554 0.138 0.000 2.847 84 T HA 0.241 4.739 4.350 0.246 0.000 0.279 84 T C 0.904 175.688 174.700 0.140 0.000 0.984 84 T CA -0.565 61.616 62.100 0.135 0.000 0.988 84 T CB 1.401 70.366 68.868 0.162 0.000 1.040 84 T HN 0.680 nan 8.240 nan 0.000 0.528 85 E N 0.800 121.067 120.200 0.111 0.000 2.160 85 E HA -0.038 4.460 4.350 0.246 0.000 0.195 85 E C 1.184 177.848 176.600 0.106 0.000 0.991 85 E CA 0.934 57.390 56.400 0.092 0.000 0.810 85 E CB -0.800 28.938 29.700 0.063 0.000 0.742 85 E HN 0.718 nan 8.360 nan 0.000 0.466 89 S N 1.143 116.888 115.700 0.075 0.000 2.489 89 S HA 0.115 4.733 4.470 0.246 0.000 0.228 89 S C 0.895 175.513 174.600 0.030 0.000 0.995 89 S CA -0.054 58.169 58.200 0.039 0.000 0.934 89 S CB -0.265 62.950 63.200 0.024 0.000 0.771 89 S HN 0.115 nan 8.310 nan 0.000 0.522 90 L N 2.985 124.243 121.223 0.059 0.000 2.436 90 L HA 0.308 4.795 4.340 0.246 0.000 0.265 90 L C 0.939 177.815 176.870 0.011 0.000 1.168 90 L CA -0.572 54.297 54.840 0.048 0.000 0.815 90 L CB 0.661 42.785 42.059 0.108 0.000 1.109 90 L HN 0.339 nan 8.230 nan 0.000 0.462 91 S N 1.602 117.295 115.700 -0.011 0.000 2.558 91 S HA 0.018 4.635 4.470 0.246 0.000 0.291 91 S C 1.400 175.938 174.600 -0.103 0.000 1.306 91 S CA -0.695 57.477 58.200 -0.047 0.000 1.056 91 S CB 0.575 63.752 63.200 -0.038 0.000 0.836 91 S HN 0.437 nan 8.310 nan 0.000 0.504 92 I N 2.830 123.289 120.570 -0.184 0.000 2.151 92 I HA -0.088 4.230 4.170 0.246 0.000 0.243 92 I C -0.511 175.212 176.117 -0.656 0.000 1.080 92 I CA 1.098 62.150 61.300 -0.414 0.000 1.339 92 I CB -3.005 34.752 38.000 -0.406 0.000 1.039 92 I HN 0.545 nan 8.210 nan 0.000 0.409 93 P HA -0.107 nan 4.420 nan 0.000 0.218 93 P C 2.309 179.698 177.300 0.149 0.000 1.149 93 P CA 1.263 64.329 63.100 -0.057 0.000 0.817 93 P CB -0.048 31.759 31.700 0.179 0.000 0.785 94 L N -0.832 120.410 121.223 0.033 0.000 2.109 94 L HA -0.139 4.349 4.340 0.246 0.000 0.207 94 L C 2.716 179.658 176.870 0.120 0.000 1.086 94 L CA 1.329 56.215 54.840 0.076 0.000 0.760 94 L CB -0.807 41.279 42.059 0.046 0.000 0.910 94 L HN 0.002 nan 8.230 nan 0.000 0.437 95 Q N -0.817 119.017 119.800 0.057 0.000 2.096 95 Q HA -0.239 4.249 4.340 0.246 0.000 0.204 95 Q C 2.156 178.365 176.000 0.349 0.000 0.982 95 Q CA 1.721 57.626 55.803 0.169 0.000 0.850 95 Q CB -0.190 28.626 28.738 0.130 0.000 0.901 95 Q HN 0.457 nan 8.270 nan 0.000 0.422 96 Y N 0.493 120.960 120.300 0.279 0.000 2.181 96 Y HA -0.178 4.518 4.550 0.243 0.000 0.288 96 Y C 2.100 178.259 175.900 0.432 0.000 1.146 96 Y CA 0.617 58.889 58.100 0.288 0.000 1.164 96 Y CB -0.757 37.746 38.460 0.073 0.000 0.982 96 Y HN 0.079 nan 8.280 nan 0.000 0.515 97 L N -1.241 120.352 121.223 0.616 0.000 2.017 97 L HA -0.206 4.281 4.340 0.246 0.000 0.208 97 L C 2.378 179.298 176.870 0.083 0.000 1.073 97 L CA 0.947 55.978 54.840 0.318 0.000 0.745 97 L CB -0.817 41.262 42.059 0.034 0.000 0.894 97 L HN 0.023 nan 8.230 nan 0.000 0.432 98 V N -0.075 119.851 119.914 0.020 0.000 2.343 98 V HA -0.303 3.964 4.120 0.246 0.000 0.247 98 V C 2.705 178.604 176.094 -0.326 0.000 1.051 98 V CA 1.853 63.995 62.300 -0.263 0.000 1.036 98 V CB -0.905 30.790 31.823 -0.214 0.000 0.654 98 V HN 0.496 nan 8.190 nan 0.000 0.451 99 A N -0.149 122.617 122.820 -0.090 0.000 1.930 99 A HA -0.059 4.409 4.320 0.246 0.000 0.217 99 A C 2.399 179.974 177.584 -0.016 0.000 1.175 99 A CA 1.902 53.864 52.037 -0.125 0.000 0.627 99 A CB -0.674 18.338 19.000 0.019 0.000 0.815 99 A HN 0.563 nan 8.150 nan 0.000 0.443 100 A N -0.127 122.778 122.820 0.142 0.000 1.930 100 A HA 0.204 4.671 4.320 0.246 0.000 0.217 100 A C 2.470 180.155 177.584 0.169 0.000 1.175 100 A CA 1.870 54.060 52.037 0.256 0.000 0.627 100 A CB -0.908 18.413 19.000 0.536 0.000 0.815 100 A HN 0.992 nan 8.150 nan 0.000 0.443 101 A N -0.116 122.691 122.820 -0.022 0.000 1.902 101 A HA -0.059 4.409 4.320 0.246 0.000 0.217 101 A C 2.142 179.748 177.584 0.037 0.000 1.181 101 A CA 1.509 53.531 52.037 -0.026 0.000 0.623 101 A CB -0.613 18.231 19.000 -0.261 0.000 0.818 101 A HN 0.470 nan 8.150 nan 0.000 0.443 102 L N -0.873 120.258 121.223 -0.154 0.000 2.131 102 L HA -0.198 4.290 4.340 0.246 0.000 0.210 102 L C 2.488 179.341 176.870 -0.029 0.000 1.092 102 L CA 1.531 56.306 54.840 -0.108 0.000 0.759 102 L CB -0.527 41.387 42.059 -0.242 0.000 0.903 102 L HN 0.447 nan 8.230 nan 0.000 0.435 103 E N -0.472 119.723 120.200 -0.007 0.000 2.204 103 E HA -0.177 4.321 4.350 0.246 0.000 0.195 103 E C 2.223 178.851 176.600 0.048 0.000 0.990 103 E CA 0.985 57.397 56.400 0.020 0.000 0.821 103 E CB -0.025 29.707 29.700 0.052 0.000 0.750 103 E HN 0.248 nan 8.360 nan 0.000 0.477 104 V N 1.121 121.097 119.914 0.104 0.000 2.469 104 V HA -0.249 4.019 4.120 0.246 0.000 0.251 104 V C 2.355 178.492 176.094 0.071 0.000 1.064 104 V CA 2.135 64.498 62.300 0.105 0.000 1.066 104 V CB -0.861 31.074 31.823 0.186 0.000 0.667 104 V HN 0.500 nan 8.190 nan 0.000 0.461 105 T N -3.639 110.960 114.554 0.075 0.000 3.144 105 T HA 0.103 4.600 4.350 0.246 0.000 0.249 105 T C 0.769 175.486 174.700 0.028 0.000 1.089 105 T CA 0.527 62.662 62.100 0.059 0.000 0.989 105 T CB -0.304 68.614 68.868 0.083 0.000 0.992 105 T HN 0.446 nan 8.240 nan 0.000 0.540 106 D N -0.263 120.144 120.400 0.012 0.000 2.835 106 D HA -0.146 4.641 4.640 0.246 0.000 0.230 106 D C -0.843 175.438 176.300 -0.031 0.000 1.130 106 D CA 0.340 54.335 54.000 -0.008 0.000 0.738 106 D CB -1.689 39.110 40.800 -0.003 0.000 1.090 106 D HN 0.428 nan 8.370 nan 0.000 0.433 107 V N 2.081 121.962 119.914 -0.054 0.000 2.326 107 V HA 0.390 4.658 4.120 0.246 0.000 0.281 107 V C 0.043 176.029 176.094 -0.179 0.000 1.015 107 V CA -0.924 61.303 62.300 -0.122 0.000 0.823 107 V CB 1.626 33.383 31.823 -0.111 0.000 1.009 107 V HN 0.192 nan 8.190 nan 0.000 0.436 108 N N 5.667 124.256 118.700 -0.184 0.000 2.501 108 N HA 0.345 5.232 4.740 0.246 0.000 0.245 108 N C 0.820 176.178 175.510 -0.254 0.000 0.974 108 N CA -0.303 52.645 53.050 -0.169 0.000 0.941 108 N CB 2.183 40.618 38.487 -0.086 0.000 1.122 108 N HN 0.798 nan 8.380 nan 0.000 0.507 109 I N -2.662 117.684 120.570 -0.373 0.000 3.228 109 I HA 0.335 4.652 4.170 0.246 0.000 0.279 109 I C -0.566 175.323 176.117 -0.380 0.000 1.221 109 I CA 0.688 61.680 61.300 -0.513 0.000 1.458 109 I CB 0.169 37.706 38.000 -0.770 0.000 1.105 109 I HN -0.057 nan 8.210 nan 0.000 0.445 110 F N 1.715 121.615 119.950 -0.082 0.000 2.561 110 F HA 0.639 5.313 4.527 0.244 0.000 0.321 110 F C -0.134 175.632 175.800 -0.058 0.000 1.065 110 F CA -1.469 56.500 58.000 -0.052 0.000 0.934 110 F CB 1.584 40.568 39.000 -0.026 0.000 1.215 110 F HN -0.179 nan 8.300 nan 0.000 0.471 111 K N 2.839 123.342 120.400 0.172 0.000 2.578 111 K HA 0.551 5.019 4.320 0.246 0.000 0.250 111 K C -2.778 173.819 176.600 -0.004 0.000 0.955 111 K CA -1.518 54.800 56.287 0.053 0.000 0.825 111 K CB 1.432 33.947 32.500 0.026 0.000 1.151 111 K HN 0.415 nan 8.250 nan 0.000 0.432 112 P HA 0.031 nan 4.420 nan 0.000 0.271 112 P C -0.586 176.694 177.300 -0.033 0.000 1.233 112 P CA -0.403 62.657 63.100 -0.067 0.000 0.789 112 P CB 0.586 32.201 31.700 -0.142 0.000 0.951 113 S N -0.517 115.172 115.700 -0.019 0.000 2.589 113 S HA 0.209 4.827 4.470 0.246 0.000 0.265 113 S C 1.564 176.161 174.600 -0.005 0.000 1.342 113 S CA -0.104 58.123 58.200 0.045 0.000 1.005 113 S CB 0.677 63.920 63.200 0.072 0.000 0.909 113 S HN 0.605 nan 8.310 nan 0.000 0.555 114 G N 0.413 109.286 108.800 0.121 0.000 2.422 114 G HA2 -0.167 3.940 3.960 0.246 0.000 0.218 114 G HA3 -0.167 3.940 3.960 0.246 0.000 0.218 114 G C 1.003 175.831 174.900 -0.121 0.000 1.146 114 G CA 0.792 45.950 45.100 0.097 0.000 0.769 114 G HN 0.735 nan 8.290 nan 0.000 0.547 115 F N 2.311 122.185 119.950 -0.125 0.000 2.102 115 F HA 0.043 4.715 4.527 0.243 0.000 0.298 115 F C 1.802 177.381 175.800 -0.368 0.000 1.105 115 F CA 1.169 59.060 58.000 -0.183 0.000 1.239 115 F CB -0.844 38.157 39.000 0.002 0.000 0.991 115 F HN -0.018 nan 8.300 nan 0.000 0.474 121 N N -0.728 117.776 118.700 -0.327 0.000 2.160 121 N HA 0.057 4.944 4.740 0.246 0.000 0.242 121 N C -0.409 175.078 175.510 -0.039 0.000 1.204 121 N CA -0.020 52.923 53.050 -0.178 0.000 0.813 121 N CB 0.961 39.367 38.487 -0.135 0.000 1.384 121 N HN 0.047 nan 8.380 nan 0.000 0.476 122 W N 4.853 126.097 121.300 -0.094 0.000 2.264 122 W HA 0.045 4.860 4.660 0.257 0.000 0.331 122 W C 1.074 177.525 176.519 -0.113 0.000 1.364 122 W CA -0.375 56.907 57.345 -0.104 0.000 1.253 122 W CB -0.333 29.019 29.460 -0.180 0.000 1.215 122 W HN 0.193 nan 8.180 nan 0.000 0.561 123 N N 1.622 120.412 118.700 0.150 0.000 2.328 123 N HA 0.122 5.010 4.740 0.246 0.000 0.277 123 N C 0.899 176.386 175.510 -0.039 0.000 1.286 123 N CA -0.213 52.860 53.050 0.039 0.000 0.949 123 N CB 0.231 38.736 38.487 0.029 0.000 1.136 123 N HN 0.395 nan 8.380 nan 0.000 0.550 124 I N -0.927 119.611 120.570 -0.053 0.000 2.202 124 I HA -0.227 4.091 4.170 0.246 0.000 0.242 124 I C 2.353 178.349 176.117 -0.202 0.000 1.091 124 I CA 1.629 62.860 61.300 -0.114 0.000 1.368 124 I CB -0.700 37.277 38.000 -0.039 0.000 1.058 124 I HN 0.712 nan 8.210 nan 0.000 0.410 125 A N 0.149 122.901 122.820 -0.114 0.000 1.883 125 A HA -0.203 4.264 4.320 0.246 0.000 0.217 125 A C 1.566 179.020 177.584 -0.217 0.000 1.186 125 A CA 1.244 53.222 52.037 -0.099 0.000 0.624 125 A CB -0.682 18.341 19.000 0.038 0.000 0.822 125 A HN 0.436 nan 8.150 nan 0.000 0.444 129 I N 1.329 121.712 120.570 -0.311 0.000 2.179 129 I HA -0.235 4.083 4.170 0.246 0.000 0.242 129 I C 2.331 178.505 176.117 0.095 0.000 1.088 129 I CA 1.816 63.181 61.300 0.108 0.000 1.357 129 I CB -0.315 37.706 38.000 0.036 0.000 1.051 129 I HN -0.016 nan 8.210 nan 0.000 0.409 130 F N 1.198 120.948 119.950 -0.333 0.000 2.095 130 F HA -0.264 4.407 4.527 0.240 0.000 0.298 130 F C 2.147 177.973 175.800 0.044 0.000 1.104 130 F CA 1.611 59.463 58.000 -0.248 0.000 1.232 130 F CB -0.432 38.223 39.000 -0.575 0.000 0.987 130 F HN 0.074 nan 8.300 nan 0.000 0.475 131 W N 0.488 121.705 121.300 -0.139 0.000 2.355 131 W HA -0.189 4.593 4.660 0.202 0.000 0.309 131 W C 2.649 178.981 176.519 -0.312 0.000 1.206 131 W CA 1.420 58.614 57.345 -0.250 0.000 1.284 131 W CB -1.626 27.748 29.460 -0.143 0.000 1.145 131 W HN 0.166 nan 8.180 nan 0.000 0.502 132 Q N -0.129 119.641 119.800 -0.050 0.000 2.096 132 Q HA -0.262 4.225 4.340 0.246 0.000 0.204 132 Q C 2.244 177.927 176.000 -0.528 0.000 0.982 132 Q CA 2.050 57.635 55.803 -0.364 0.000 0.850 132 Q CB -1.283 27.226 28.738 -0.381 0.000 0.901 132 Q HN 0.346 nan 8.270 nan 0.000 0.422 133 Y N 0.693 120.767 120.300 -0.378 0.000 2.097 133 Y HA -0.264 4.430 4.550 0.240 0.000 0.282 133 Y C 2.323 178.071 175.900 -0.254 0.000 1.152 133 Y CA 2.776 60.734 58.100 -0.237 0.000 1.136 133 Y CB -0.962 37.515 38.460 0.028 0.000 0.975 133 Y HN 0.353 nan 8.280 nan 0.000 0.498 134 T N -1.470 112.818 114.554 -0.445 0.000 2.833 134 T HA -0.144 4.354 4.350 0.246 0.000 0.269 134 T C 2.037 176.504 174.700 -0.389 0.000 1.054 134 T CA 1.255 63.059 62.100 -0.493 0.000 1.135 134 T CB -1.018 67.585 68.868 -0.442 0.000 0.869 134 T HN 0.408 nan 8.240 nan 0.000 0.466 135 A N 1.211 123.818 122.820 -0.355 0.000 1.968 135 A HA 0.210 4.678 4.320 0.246 0.000 0.217 135 A C 2.337 179.749 177.584 -0.285 0.000 1.169 135 A CA 0.981 52.842 52.037 -0.293 0.000 0.638 135 A CB -0.701 18.110 19.000 -0.314 0.000 0.812 135 A HN 0.588 nan 8.150 nan 0.000 0.446 136 I N -0.047 120.289 120.570 -0.390 0.000 2.202 136 I HA -0.208 4.110 4.170 0.246 0.000 0.242 136 I C 2.118 178.117 176.117 -0.197 0.000 1.091 136 I CA 0.789 61.937 61.300 -0.253 0.000 1.368 136 I CB -0.259 37.587 38.000 -0.256 0.000 1.058 136 I HN 0.207 nan 8.210 nan 0.000 0.410 137 I N 0.591 120.950 120.570 -0.351 0.000 2.194 137 I HA -0.249 4.069 4.170 0.246 0.000 0.246 137 I C 1.872 177.893 176.117 -0.161 0.000 1.093 137 I CA 1.639 62.769 61.300 -0.283 0.000 1.355 137 I CB -1.057 36.685 38.000 -0.429 0.000 1.046 137 I HN 0.266 nan 8.210 nan 0.000 0.413 138 R N 1.342 121.742 120.500 -0.166 0.000 2.586 138 R HA 0.046 4.534 4.340 0.246 0.000 0.306 138 R C 1.709 177.968 176.300 -0.069 0.000 1.079 138 R CA -0.079 55.958 56.100 -0.105 0.000 1.083 138 R CB -0.025 30.208 30.300 -0.110 0.000 1.306 138 R HN 0.538 nan 8.270 nan 0.000 0.567 139 K N -0.001 120.370 120.400 -0.049 0.000 2.211 139 K HA -0.123 4.345 4.320 0.246 0.000 0.204 139 K C 0.837 177.429 176.600 -0.013 0.000 1.047 139 K CA 1.172 57.457 56.287 -0.004 0.000 0.935 139 K CB 0.194 32.719 32.500 0.043 0.000 0.728 139 K HN -0.087 nan 8.250 nan 0.000 0.452 140 E N 0.951 121.140 120.200 -0.019 0.000 2.481 140 E HA 0.095 4.592 4.350 0.246 0.000 0.195 140 E C 0.368 176.953 176.600 -0.024 0.000 1.047 140 E CA 0.438 56.827 56.400 -0.019 0.000 0.867 140 E CB 0.048 29.740 29.700 -0.015 0.000 0.858 140 E HN 0.462 nan 8.360 nan 0.000 0.513 141 A N 1.213 124.016 122.820 -0.029 0.000 2.531 141 A HA 0.208 4.675 4.320 0.246 0.000 0.236 141 A C 0.325 177.894 177.584 -0.025 0.000 1.062 141 A CA 0.210 52.229 52.037 -0.029 0.000 0.760 141 A CB 0.057 19.035 19.000 -0.037 0.000 0.995 141 A HN 0.133 nan 8.150 nan 0.000 0.501 142 L N 0.000 121.210 121.223 -0.022 0.000 2.949 142 L HA 0.000 4.487 4.340 0.246 0.000 0.249 142 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 142 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502