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 3phw_1_C DATA FIRST_RESID 2 DATA SEQUENCE DFLRSLDWTQ VIAGQYVSNP RFNISDYFEI VRQPGDGNCF YHSIAELTMP DATA SEQUENCE NKTDHSYHYI KRLTESAARK YYQEEPEARL VGLSLEDYLK RMLSDNEWGS DATA SEQUENCE TLEASMLAKE MGITIIIWTV XXSDEVEAGI KFGDGDVFTA VNLLHSGQTH DATA SEQUENCE FDALRILPQF 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 0.000 176.359 176.300 0.098 0.000 2.045 2 D CA 0.000 54.070 54.000 0.116 0.000 0.868 2 D CB 0.000 40.871 40.800 0.119 0.000 0.688 3 F N 3.570 123.498 119.950 -0.037 0.000 2.065 3 F HA -0.073 4.453 4.527 -0.002 0.000 0.298 3 F C 1.356 177.003 175.800 -0.255 0.000 1.112 3 F CA 1.610 59.507 58.000 -0.172 0.000 1.212 3 F CB -0.139 38.696 39.000 -0.276 0.000 0.975 3 F HN 0.538 nan 8.300 nan 0.000 0.476 4 L N -0.087 120.903 121.223 -0.389 0.000 2.362 4 L HA -0.131 4.208 4.340 -0.002 0.000 0.219 4 L C 2.288 179.059 176.870 -0.166 0.000 1.134 4 L CA 0.918 55.456 54.840 -0.504 0.000 0.807 4 L CB -0.545 41.279 42.059 -0.392 0.000 0.927 4 L HN 0.144 nan 8.230 nan 0.000 0.447 5 R N -0.580 119.939 120.500 0.031 0.000 2.276 5 R HA 0.000 4.339 4.340 -0.002 0.000 0.196 5 R C 2.080 178.360 176.300 -0.033 0.000 0.961 5 R CA 0.931 57.096 56.100 0.108 0.000 1.024 5 R CB 0.076 30.442 30.300 0.110 0.000 0.940 5 R HN 0.344 nan 8.270 nan 0.000 0.480 6 S N 0.117 115.711 115.700 -0.177 0.000 2.575 6 S HA 0.150 4.619 4.470 -0.002 0.000 0.215 6 S C 0.749 175.187 174.600 -0.270 0.000 0.966 6 S CA -0.387 57.703 58.200 -0.182 0.000 0.911 6 S CB -0.115 62.993 63.200 -0.154 0.000 0.780 6 S HN 0.086 nan 8.310 nan 0.000 0.514 7 L N 2.635 123.649 121.223 -0.348 0.000 2.540 7 L HA 0.176 4.515 4.340 -0.002 0.000 0.276 7 L C 0.186 176.833 176.870 -0.371 0.000 1.212 7 L CA 0.041 54.617 54.840 -0.439 0.000 0.893 7 L CB 0.066 41.874 42.059 -0.418 0.000 1.138 7 L HN 0.192 nan 8.230 nan 0.000 0.491 8 D N 3.678 123.824 120.400 -0.424 0.000 2.467 8 D HA 0.213 4.852 4.640 -0.002 0.000 0.220 8 D C -1.046 175.075 176.300 -0.299 0.000 1.103 8 D CA -0.306 53.543 54.000 -0.251 0.000 0.886 8 D CB 0.284 40.995 40.800 -0.149 0.000 1.025 8 D HN 0.140 nan 8.370 nan 0.000 0.514 9 W N 2.559 123.846 121.300 -0.021 0.000 2.316 9 W HA 0.341 5.000 4.660 -0.003 0.000 0.311 9 W C 0.420 177.002 176.519 0.104 0.000 1.217 9 W CA -0.671 56.682 57.345 0.013 0.000 1.199 9 W CB 1.476 30.871 29.460 -0.108 0.000 1.202 9 W HN 0.094 nan 8.180 nan 0.000 0.528 10 T N 3.512 118.279 114.554 0.354 0.000 2.772 10 T HA 0.129 4.478 4.350 -0.002 0.000 0.288 10 T C -0.374 174.438 174.700 0.187 0.000 0.994 10 T CA -0.664 61.567 62.100 0.217 0.000 0.951 10 T CB 0.941 69.867 68.868 0.096 0.000 0.933 10 T HN 0.241 nan 8.240 nan 0.000 0.447 11 Q N 3.126 122.971 119.800 0.075 0.000 2.271 11 Q HA 0.228 4.567 4.340 -0.002 0.000 0.273 11 Q C 0.809 176.703 176.000 -0.177 0.000 1.051 11 Q CA -0.016 55.633 55.803 -0.257 0.000 0.901 11 Q CB 0.518 29.101 28.738 -0.260 0.000 1.174 11 Q HN 0.590 nan 8.270 nan 0.000 0.385 12 V N 2.694 122.475 119.914 -0.221 0.000 2.806 12 V HA 0.435 4.554 4.120 -0.002 0.000 0.239 12 V C 0.684 176.691 176.094 -0.146 0.000 1.113 12 V CA 0.368 62.585 62.300 -0.138 0.000 1.137 12 V CB -0.140 31.619 31.823 -0.106 0.000 0.865 12 V HN 0.704 nan 8.190 nan 0.000 0.482 13 I N 0.046 120.499 120.570 -0.195 0.000 3.095 13 I HA 0.782 4.951 4.170 -0.002 0.000 0.310 13 I C 0.232 176.221 176.117 -0.213 0.000 1.196 13 I CA -0.900 60.304 61.300 -0.161 0.000 0.985 13 I CB 1.980 39.911 38.000 -0.115 0.000 1.250 13 I HN 0.267 nan 8.210 nan 0.000 0.446 14 A N 3.939 126.664 122.820 -0.158 0.000 2.567 14 A HA 0.330 4.649 4.320 -0.002 0.000 0.263 14 A C 1.210 178.690 177.584 -0.174 0.000 1.030 14 A CA 1.072 53.016 52.037 -0.155 0.000 0.833 14 A CB -1.354 17.589 19.000 -0.095 0.000 0.924 14 A HN 1.874 nan 8.150 nan 0.000 0.518 15 G N 1.875 110.532 108.800 -0.238 0.000 2.153 15 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.252 15 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.252 15 G C 0.010 174.787 174.900 -0.206 0.000 0.994 15 G CA 0.732 45.734 45.100 -0.163 0.000 0.698 15 G HN 1.056 nan 8.290 nan 0.000 0.521 16 Q N -0.826 118.730 119.800 -0.406 0.000 2.321 16 Q HA 0.647 4.986 4.340 -0.002 0.000 0.270 16 Q C -1.140 174.556 176.000 -0.508 0.000 1.032 16 Q CA -0.677 54.872 55.803 -0.424 0.000 0.784 16 Q CB 1.750 30.279 28.738 -0.349 0.000 1.264 16 Q HN 0.410 nan 8.270 nan 0.000 0.448 17 Y N 0.065 120.177 120.300 -0.314 0.000 2.524 17 Y HA 0.651 5.201 4.550 -0.001 0.000 0.344 17 Y C -0.193 175.720 175.900 0.022 0.000 1.012 17 Y CA -1.109 56.928 58.100 -0.104 0.000 1.068 17 Y CB 1.878 40.280 38.460 -0.097 0.000 1.249 17 Y HN 0.273 nan 8.280 nan 0.000 0.468 18 V N 1.916 122.013 119.914 0.305 0.000 2.735 18 V HA 0.691 4.810 4.120 -0.002 0.000 0.310 18 V C -0.705 175.482 176.094 0.155 0.000 1.061 18 V CA -0.725 61.704 62.300 0.215 0.000 0.913 18 V CB 1.959 33.819 31.823 0.060 0.000 1.005 18 V HN 0.862 nan 8.190 nan 0.000 0.428 19 S N 2.571 118.215 115.700 -0.093 0.000 2.595 19 S HA 0.621 5.090 4.470 -0.002 0.000 0.281 19 S C -0.903 173.606 174.600 -0.153 0.000 1.117 19 S CA -0.866 57.119 58.200 -0.359 0.000 0.873 19 S CB 2.234 64.741 63.200 -1.156 0.000 1.108 19 S HN 0.619 nan 8.310 nan 0.000 0.477 20 N N 2.152 120.793 118.700 -0.099 0.000 2.703 20 N HA 0.313 5.052 4.740 -0.002 0.000 0.283 20 N C -2.721 172.820 175.510 0.051 0.000 1.851 20 N CA -0.660 52.398 53.050 0.014 0.000 0.826 20 N CB 1.118 39.612 38.487 0.012 0.000 1.239 20 N HN 0.580 nan 8.380 nan 0.000 0.495 21 P HA 0.235 nan 4.420 nan 0.000 0.274 21 P C -0.441 177.022 177.300 0.272 0.000 1.260 21 P CA -0.169 63.046 63.100 0.191 0.000 0.793 21 P CB 1.404 33.242 31.700 0.231 0.000 1.048 22 R N 0.662 121.357 120.500 0.324 0.000 2.409 22 R HA 0.669 5.008 4.340 -0.002 0.000 0.313 22 R C -0.626 175.863 176.300 0.315 0.000 0.953 22 R CA -0.443 55.782 56.100 0.209 0.000 0.849 22 R CB 0.990 31.351 30.300 0.102 0.000 1.171 22 R HN 0.617 nan 8.270 nan 0.000 0.458 23 F N -1.430 118.517 119.950 -0.005 0.000 2.799 23 F HA 0.327 4.853 4.527 -0.002 0.000 0.316 23 F C -1.719 174.086 175.800 0.009 0.000 1.155 23 F CA -1.402 56.574 58.000 -0.041 0.000 0.916 23 F CB 1.173 40.117 39.000 -0.094 0.000 1.294 23 F HN 0.235 nan 8.300 nan 0.000 0.447 24 N N 2.561 121.328 118.700 0.111 0.000 2.430 24 N HA 0.307 5.046 4.740 -0.002 0.000 0.265 24 N C 0.959 176.560 175.510 0.151 0.000 1.100 24 N CA -0.745 52.313 53.050 0.013 0.000 0.961 24 N CB 1.315 39.830 38.487 0.046 0.000 1.075 24 N HN 0.493 nan 8.380 nan 0.000 0.478 25 I N 1.347 121.887 120.570 -0.050 0.000 2.194 25 I HA -0.282 3.887 4.170 -0.002 0.000 0.246 25 I C 2.269 178.591 176.117 0.343 0.000 1.093 25 I CA 1.689 63.091 61.300 0.170 0.000 1.355 25 I CB -0.992 37.008 38.000 -0.001 0.000 1.046 25 I HN 0.597 nan 8.210 nan 0.000 0.413 26 S N -0.670 115.137 115.700 0.178 0.000 2.561 26 S HA -0.066 4.403 4.470 -0.002 0.000 0.225 26 S C 1.318 175.975 174.600 0.095 0.000 0.977 26 S CA 0.398 58.687 58.200 0.147 0.000 0.926 26 S CB -0.183 63.065 63.200 0.079 0.000 0.769 26 S HN 0.308 nan 8.310 nan 0.000 0.533 27 D N 0.571 121.015 120.400 0.074 0.000 2.269 27 D HA 0.059 4.698 4.640 -0.002 0.000 0.208 27 D C 0.566 176.589 176.300 -0.462 0.000 0.963 27 D CA 1.017 54.907 54.000 -0.184 0.000 0.864 27 D CB -0.073 40.570 40.800 -0.262 0.000 0.936 27 D HN 0.640 nan 8.370 nan 0.000 0.505 28 Y N -2.349 117.951 120.300 -0.001 0.000 2.448 28 Y HA 0.286 4.835 4.550 -0.001 0.000 0.257 28 Y C -0.066 175.603 175.900 -0.384 0.000 1.089 28 Y CA -0.368 57.547 58.100 -0.308 0.000 1.245 28 Y CB 0.727 38.786 38.460 -0.668 0.000 1.282 28 Y HN -0.245 nan 8.280 nan 0.000 0.529 29 F N 0.354 120.430 119.950 0.211 0.000 2.603 29 F HA 0.375 4.900 4.527 -0.002 0.000 0.317 29 F C -0.105 175.770 175.800 0.124 0.000 1.066 29 F CA -1.622 56.475 58.000 0.162 0.000 0.941 29 F CB 1.443 40.522 39.000 0.132 0.000 1.291 29 F HN -0.310 nan 8.300 nan 0.000 0.472 30 E N 2.526 122.921 120.200 0.325 0.000 2.197 30 E HA 0.449 4.798 4.350 -0.002 0.000 0.281 30 E C -1.153 175.564 176.600 0.195 0.000 0.995 30 E CA -0.382 56.143 56.400 0.207 0.000 0.808 30 E CB 0.930 30.724 29.700 0.156 0.000 1.093 30 E HN 0.537 nan 8.360 nan 0.000 0.394 31 I N 4.362 125.015 120.570 0.138 0.000 2.342 31 I HA 0.161 4.330 4.170 -0.002 0.000 0.291 31 I C -0.489 175.679 176.117 0.085 0.000 1.010 31 I CA -0.912 60.450 61.300 0.104 0.000 1.308 31 I CB 1.488 39.536 38.000 0.080 0.000 1.400 31 I HN 0.279 nan 8.210 nan 0.000 0.488 32 V N 6.809 126.772 119.914 0.081 0.000 2.294 32 V HA 0.339 4.458 4.120 -0.002 0.000 0.272 32 V C 0.390 176.521 176.094 0.061 0.000 1.027 32 V CA -0.887 61.452 62.300 0.066 0.000 0.823 32 V CB 0.689 32.552 31.823 0.066 0.000 1.030 32 V HN 0.624 nan 8.190 nan 0.000 0.457 33 R N 3.457 123.990 120.500 0.054 0.000 2.594 33 R HA 0.423 4.762 4.340 -0.002 0.000 0.272 33 R C -0.241 176.087 176.300 0.047 0.000 1.074 33 R CA -0.247 55.893 56.100 0.066 0.000 1.105 33 R CB 0.686 31.012 30.300 0.043 0.000 1.008 33 R HN 0.600 nan 8.270 nan 0.000 0.472 34 Q N 1.313 121.161 119.800 0.081 0.000 2.399 34 Q HA 0.476 4.815 4.340 -0.002 0.000 0.276 34 Q C -2.218 173.777 176.000 -0.008 0.000 1.098 34 Q CA -2.302 53.495 55.803 -0.010 0.000 0.827 34 Q CB 1.070 29.804 28.738 -0.006 0.000 1.386 34 Q HN 0.277 nan 8.270 nan 0.000 0.443 35 P HA -0.020 nan 4.420 nan 0.000 0.266 35 P C 0.369 177.702 177.300 0.055 0.000 1.186 35 P CA 0.344 63.363 63.100 -0.135 0.000 0.767 35 P CB 0.412 31.906 31.700 -0.344 0.000 0.820 36 G N 0.946 109.787 108.800 0.067 0.000 3.562 36 G HA2 0.106 4.065 3.960 -0.002 0.000 0.279 36 G HA3 0.106 4.065 3.960 -0.002 0.000 0.279 36 G C -0.135 174.838 174.900 0.121 0.000 1.314 36 G CA -0.273 44.899 45.100 0.120 0.000 1.189 36 G HN 0.527 nan 8.290 nan 0.000 0.562 37 D N -1.261 119.210 120.400 0.118 0.000 2.506 37 D HA 0.389 5.028 4.640 -0.002 0.000 0.272 37 D C 1.470 177.886 176.300 0.194 0.000 1.214 37 D CA -0.462 53.621 54.000 0.138 0.000 1.067 37 D CB 0.435 41.295 40.800 0.100 0.000 1.117 37 D HN -0.114 nan 8.370 nan 0.000 0.578 38 G N -1.593 107.353 108.800 0.244 0.000 3.124 38 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.212 38 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.212 38 G C 0.342 175.411 174.900 0.281 0.000 1.181 38 G CA -0.229 45.111 45.100 0.400 0.000 0.803 38 G HN 0.547 nan 8.290 nan 0.000 0.529 39 N N -0.463 118.297 118.700 0.101 0.000 2.236 39 N HA 0.032 4.771 4.740 -0.002 0.000 0.196 39 N C 2.100 177.606 175.510 -0.005 0.000 1.114 39 N CA 0.267 53.268 53.050 -0.083 0.000 0.859 39 N CB 0.200 38.184 38.487 -0.838 0.000 0.982 39 N HN 0.425 nan 8.380 nan 0.000 0.493 40 C N -0.238 119.134 119.300 0.119 0.000 2.403 40 C HA -0.117 4.342 4.460 -0.002 0.000 0.279 40 C C 2.290 177.285 174.990 0.008 0.000 1.269 40 C CA 0.074 59.137 59.018 0.075 0.000 1.774 40 C CB -1.665 25.942 27.740 -0.222 0.000 1.993 40 C HN 0.430 nan 8.230 nan 0.000 0.496 41 F N 1.640 121.474 119.950 -0.193 0.000 2.102 41 F HA -0.059 4.467 4.527 -0.001 0.000 0.298 41 F C 2.289 177.796 175.800 -0.488 0.000 1.105 41 F CA 1.747 59.416 58.000 -0.551 0.000 1.239 41 F CB -0.653 37.794 39.000 -0.921 0.000 0.991 41 F HN 0.256 nan 8.300 nan 0.000 0.474 42 Y N -0.806 119.385 120.300 -0.183 0.000 2.263 42 Y HA -0.171 4.378 4.550 -0.002 0.000 0.292 42 Y C 2.772 178.546 175.900 -0.210 0.000 1.130 42 Y CA 1.387 59.344 58.100 -0.237 0.000 1.179 42 Y CB -0.907 37.542 38.460 -0.017 0.000 0.998 42 Y HN 0.109 nan 8.280 nan 0.000 0.532 43 H N -0.519 118.558 119.070 0.012 0.000 2.319 43 H HA -0.154 4.401 4.556 -0.002 0.000 0.297 43 H C 2.351 177.637 175.328 -0.070 0.000 1.097 43 H CA 1.716 57.756 56.048 -0.013 0.000 1.285 43 H CB -0.466 29.255 29.762 -0.068 0.000 1.368 43 H HN 0.266 nan 8.280 nan 0.000 0.495 44 S N 0.468 116.144 115.700 -0.040 0.000 2.356 44 S HA -0.087 4.382 4.470 -0.002 0.000 0.223 44 S C 2.456 176.960 174.600 -0.160 0.000 1.032 44 S CA 0.882 59.020 58.200 -0.104 0.000 1.005 44 S CB -0.200 62.905 63.200 -0.159 0.000 0.867 44 S HN 0.277 nan 8.310 nan 0.000 0.449 45 I N 1.663 122.042 120.570 -0.318 0.000 2.226 45 I HA -0.213 3.956 4.170 -0.002 0.000 0.245 45 I C 2.752 178.820 176.117 -0.081 0.000 1.100 45 I CA 1.090 62.233 61.300 -0.262 0.000 1.374 45 I CB -0.625 37.132 38.000 -0.405 0.000 1.057 45 I HN 0.268 nan 8.210 nan 0.000 0.413 46 A N 0.678 123.490 122.820 -0.014 0.000 1.883 46 A HA -0.297 4.022 4.320 -0.002 0.000 0.217 46 A C 2.188 179.815 177.584 0.071 0.000 1.186 46 A CA 2.168 54.248 52.037 0.073 0.000 0.624 46 A CB -0.656 18.427 19.000 0.138 0.000 0.822 46 A HN 0.427 nan 8.150 nan 0.000 0.444 47 E N 0.094 120.332 120.200 0.063 0.000 2.147 47 E HA -0.180 4.169 4.350 -0.002 0.000 0.199 47 E C 1.539 178.171 176.600 0.052 0.000 1.005 47 E CA 1.680 58.116 56.400 0.060 0.000 0.810 47 E CB -0.319 29.411 29.700 0.051 0.000 0.736 47 E HN 0.620 nan 8.360 nan 0.000 0.460 48 L N -0.793 120.452 121.223 0.035 0.000 2.616 48 L HA 0.184 4.523 4.340 -0.002 0.000 0.229 48 L C 1.566 178.463 176.870 0.045 0.000 1.110 48 L CA 0.931 55.797 54.840 0.043 0.000 0.884 48 L CB 0.208 42.287 42.059 0.034 0.000 1.115 48 L HN 0.234 nan 8.230 nan 0.000 0.481 49 T N -4.891 109.691 114.554 0.046 0.000 2.986 49 T HA 0.329 4.678 4.350 -0.002 0.000 0.264 49 T C 0.507 175.254 174.700 0.078 0.000 0.964 49 T CA -0.215 61.919 62.100 0.057 0.000 0.895 49 T CB 0.311 69.207 68.868 0.048 0.000 1.163 49 T HN -0.055 nan 8.240 nan 0.000 0.517 50 M N 2.736 122.385 119.600 0.082 0.000 2.125 50 M HA 0.497 4.976 4.480 -0.002 0.000 0.321 50 M C -2.858 173.480 176.300 0.064 0.000 0.983 50 M CA -2.113 53.239 55.300 0.086 0.000 0.934 50 M CB 1.935 34.604 32.600 0.114 0.000 1.542 50 M HN -0.125 nan 8.290 nan 0.000 0.424 51 P HA 0.114 nan 4.420 nan 0.000 0.269 51 P C -0.431 176.893 177.300 0.039 0.000 1.209 51 P CA 0.097 63.220 63.100 0.039 0.000 0.776 51 P CB 0.351 32.068 31.700 0.027 0.000 0.876 52 N N -1.228 117.496 118.700 0.040 0.000 2.725 52 N HA -0.184 4.555 4.740 -0.002 0.000 0.249 52 N C 0.202 175.747 175.510 0.057 0.000 1.103 52 N CA 0.942 54.017 53.050 0.042 0.000 0.707 52 N CB -0.892 37.614 38.487 0.031 0.000 1.043 52 N HN 0.548 nan 8.380 nan 0.000 0.553 53 K N 1.612 122.053 120.400 0.067 0.000 2.485 53 K HA 0.076 4.395 4.320 -0.002 0.000 0.277 53 K C 0.595 177.254 176.600 0.099 0.000 0.990 53 K CA 0.798 57.139 56.287 0.090 0.000 0.994 53 K CB 0.516 33.072 32.500 0.095 0.000 0.906 53 K HN 0.368 nan 8.250 nan 0.000 0.488 54 T N -0.375 114.258 114.554 0.132 0.000 2.831 54 T HA 0.227 4.576 4.350 -0.002 0.000 0.287 54 T C 0.390 175.178 174.700 0.147 0.000 1.070 54 T CA -0.765 61.418 62.100 0.139 0.000 1.010 54 T CB 0.958 69.946 68.868 0.199 0.000 1.264 54 T HN 0.427 nan 8.240 nan 0.000 0.532 55 D N -0.395 120.026 120.400 0.036 0.000 2.392 55 D HA 0.052 4.691 4.640 -0.002 0.000 0.228 55 D C 0.973 177.284 176.300 0.019 0.000 1.003 55 D CA 1.040 55.014 54.000 -0.044 0.000 0.917 55 D CB -0.169 40.482 40.800 -0.249 0.000 0.890 55 D HN 0.691 nan 8.370 nan 0.000 0.532 56 H N -1.968 117.303 119.070 0.335 0.000 2.827 56 H HA 0.257 4.812 4.556 -0.002 0.000 0.269 56 H C 1.883 177.309 175.328 0.162 0.000 1.031 56 H CA 0.101 56.329 56.048 0.300 0.000 1.202 56 H CB 0.591 30.482 29.762 0.216 0.000 1.511 56 H HN -0.108 nan 8.280 nan 0.000 0.517 57 S N 0.750 116.609 115.700 0.265 0.000 2.399 57 S HA -0.236 4.233 4.470 -0.002 0.000 0.231 57 S C 1.784 176.462 174.600 0.130 0.000 1.022 57 S CA 1.410 59.720 58.200 0.184 0.000 0.983 57 S CB -0.457 62.852 63.200 0.182 0.000 0.803 57 S HN 0.712 nan 8.310 nan 0.000 0.480 58 Y N 1.400 121.718 120.300 0.030 0.000 2.298 58 Y HA -0.227 4.322 4.550 -0.002 0.000 0.287 58 Y C 2.082 177.910 175.900 -0.121 0.000 1.164 58 Y CA 1.599 59.629 58.100 -0.117 0.000 1.229 58 Y CB -1.081 37.113 38.460 -0.443 0.000 0.977 58 Y HN 0.321 nan 8.280 nan 0.000 0.538 59 H N -0.853 117.772 119.070 -0.743 0.000 2.390 59 H HA -0.224 4.331 4.556 -0.002 0.000 0.298 59 H C 1.855 177.082 175.328 -0.168 0.000 1.106 59 H CA 2.119 57.845 56.048 -0.536 0.000 1.297 59 H CB -0.691 28.806 29.762 -0.442 0.000 1.375 59 H HN 0.584 nan 8.280 nan 0.000 0.509 60 Y N 1.311 121.578 120.300 -0.056 0.000 2.242 60 Y HA -0.139 4.410 4.550 -0.001 0.000 0.291 60 Y C 2.301 178.193 175.900 -0.014 0.000 1.137 60 Y CA 0.644 58.729 58.100 -0.024 0.000 1.181 60 Y CB -0.273 38.186 38.460 -0.002 0.000 0.989 60 Y HN 0.018 nan 8.280 nan 0.000 0.527 61 I N 0.330 120.858 120.570 -0.070 0.000 2.394 61 I HA -0.242 3.927 4.170 -0.002 0.000 0.251 61 I C 2.035 178.100 176.117 -0.087 0.000 1.136 61 I CA 1.332 62.576 61.300 -0.093 0.000 1.425 61 I CB -1.085 36.961 38.000 0.077 0.000 1.079 61 I HN 0.250 nan 8.210 nan 0.000 0.425 62 K N 0.436 120.724 120.400 -0.187 0.000 2.103 62 K HA -0.141 4.178 4.320 -0.002 0.000 0.204 62 K C 2.223 178.723 176.600 -0.167 0.000 1.052 62 K CA 0.769 56.875 56.287 -0.301 0.000 0.945 62 K CB -0.119 32.109 32.500 -0.454 0.000 0.722 62 K HN 0.193 nan 8.250 nan 0.000 0.443 63 R N 1.423 121.836 120.500 -0.145 0.000 2.081 63 R HA -0.099 4.240 4.340 -0.002 0.000 0.235 63 R C 2.156 178.371 176.300 -0.142 0.000 1.131 63 R CA 1.112 57.144 56.100 -0.114 0.000 0.960 63 R CB -0.217 30.050 30.300 -0.055 0.000 0.856 63 R HN 0.129 nan 8.270 nan 0.000 0.436 64 L N -0.048 121.027 121.223 -0.247 0.000 2.083 64 L HA -0.146 4.193 4.340 -0.002 0.000 0.209 64 L C 2.293 179.133 176.870 -0.049 0.000 1.083 64 L CA 1.635 56.357 54.840 -0.197 0.000 0.752 64 L CB -0.488 41.395 42.059 -0.293 0.000 0.899 64 L HN 0.298 nan 8.230 nan 0.000 0.433 65 T N -1.201 113.350 114.554 -0.005 0.000 2.821 65 T HA -0.210 4.139 4.350 -0.002 0.000 0.267 65 T C 1.750 176.498 174.700 0.079 0.000 1.046 65 T CA 1.264 63.421 62.100 0.095 0.000 1.139 65 T CB -0.069 68.912 68.868 0.187 0.000 0.871 65 T HN 0.386 nan 8.240 nan 0.000 0.454 66 E N 0.961 121.166 120.200 0.009 0.000 2.047 66 E HA -0.128 4.221 4.350 -0.002 0.000 0.191 66 E C 2.290 178.891 176.600 0.002 0.000 0.987 66 E CA 1.255 57.654 56.400 -0.002 0.000 0.799 66 E CB -0.039 29.635 29.700 -0.044 0.000 0.752 66 E HN 0.371 nan 8.360 nan 0.000 0.449 67 S N 0.870 116.561 115.700 -0.015 0.000 2.348 67 S HA -0.185 4.284 4.470 -0.002 0.000 0.221 67 S C 2.118 176.699 174.600 -0.031 0.000 1.033 67 S CA 1.067 59.251 58.200 -0.027 0.000 1.010 67 S CB -0.460 62.723 63.200 -0.029 0.000 0.891 67 S HN 0.498 nan 8.310 nan 0.000 0.442 68 A N 2.009 124.848 122.820 0.030 0.000 1.884 68 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 68 A C 2.416 180.037 177.584 0.062 0.000 1.197 68 A CA 2.247 54.353 52.037 0.114 0.000 0.637 68 A CB -1.410 17.725 19.000 0.225 0.000 0.827 68 A HN 0.575 nan 8.150 nan 0.000 0.450 69 A N -0.536 122.350 122.820 0.110 0.000 1.902 69 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 69 A C 2.184 179.798 177.584 0.050 0.000 1.181 69 A CA 1.562 53.679 52.037 0.133 0.000 0.623 69 A CB -0.547 18.567 19.000 0.191 0.000 0.818 69 A HN 0.587 nan 8.150 nan 0.000 0.443 70 R N -0.247 120.244 120.500 -0.014 0.000 2.139 70 R HA -0.160 4.179 4.340 -0.002 0.000 0.243 70 R C 1.911 178.148 176.300 -0.106 0.000 1.145 70 R CA 1.722 57.796 56.100 -0.044 0.000 0.976 70 R CB -0.264 30.003 30.300 -0.054 0.000 0.866 70 R HN 0.563 nan 8.270 nan 0.000 0.449 71 K N -1.084 119.161 120.400 -0.258 0.000 2.202 71 K HA 0.003 4.322 4.320 -0.002 0.000 0.201 71 K C 1.227 177.574 176.600 -0.422 0.000 1.051 71 K CA 0.914 56.916 56.287 -0.476 0.000 0.977 71 K CB 0.257 32.230 32.500 -0.879 0.000 0.792 71 K HN 0.171 nan 8.250 nan 0.000 0.469 72 Y N -1.704 118.626 120.300 0.051 0.000 2.483 72 Y HA 0.061 4.610 4.550 -0.002 0.000 0.258 72 Y C 1.893 177.811 175.900 0.030 0.000 1.083 72 Y CA -0.896 57.222 58.100 0.030 0.000 1.283 72 Y CB -0.538 37.932 38.460 0.017 0.000 1.178 72 Y HN 0.013 nan 8.280 nan 0.000 0.515 73 Y N 2.083 122.405 120.300 0.036 0.000 2.139 73 Y HA -0.320 4.230 4.550 -0.001 0.000 0.282 73 Y C 2.130 177.996 175.900 -0.056 0.000 1.179 73 Y CA 2.052 60.112 58.100 -0.066 0.000 1.161 73 Y CB -0.191 38.192 38.460 -0.128 0.000 0.970 73 Y HN 0.101 nan 8.280 nan 0.000 0.511 74 Q N -0.017 119.791 119.800 0.013 0.000 2.291 74 Q HA -0.183 4.156 4.340 -0.002 0.000 0.206 74 Q C 0.893 176.826 176.000 -0.111 0.000 0.976 74 Q CA 1.834 57.598 55.803 -0.064 0.000 0.875 74 Q CB -0.191 28.560 28.738 0.022 0.000 0.927 74 Q HN 0.709 nan 8.270 nan 0.000 0.450 75 E N 0.285 120.445 120.200 -0.067 0.000 2.693 75 E HA 0.106 4.455 4.350 -0.002 0.000 0.214 75 E C -0.537 176.024 176.600 -0.065 0.000 0.990 75 E CA -0.145 56.225 56.400 -0.051 0.000 1.047 75 E CB 0.725 30.429 29.700 0.006 0.000 1.039 75 E HN 0.126 nan 8.360 nan 0.000 0.475 76 E N 1.375 121.502 120.200 -0.122 0.000 2.167 76 E HA 0.096 4.445 4.350 -0.002 0.000 0.284 76 E C -1.862 174.649 176.600 -0.149 0.000 1.016 76 E CA -2.072 54.257 56.400 -0.118 0.000 0.817 76 E CB 1.361 30.986 29.700 -0.126 0.000 1.080 76 E HN -0.015 nan 8.360 nan 0.000 0.397 77 P HA -0.199 nan 4.420 nan 0.000 0.215 77 P C 1.202 178.445 177.300 -0.095 0.000 1.157 77 P CA 1.160 64.208 63.100 -0.087 0.000 0.874 77 P CB 0.349 32.016 31.700 -0.056 0.000 0.790 78 E N -0.367 119.787 120.200 -0.077 0.000 2.333 78 E HA -0.155 4.194 4.350 -0.002 0.000 0.198 78 E C 1.765 178.295 176.600 -0.116 0.000 1.007 78 E CA 0.776 57.136 56.400 -0.066 0.000 0.845 78 E CB -0.482 29.200 29.700 -0.029 0.000 0.766 78 E HN 0.088 nan 8.360 nan 0.000 0.507 79 A N 0.850 123.538 122.820 -0.219 0.000 2.121 79 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 79 A C 1.955 179.377 177.584 -0.271 0.000 1.154 79 A CA 0.779 52.588 52.037 -0.380 0.000 0.679 79 A CB -0.293 18.181 19.000 -0.877 0.000 0.795 79 A HN 0.179 nan 8.150 nan 0.000 0.458 80 R N -1.102 119.290 120.500 -0.180 0.000 2.148 80 R HA -0.034 4.305 4.340 -0.002 0.000 0.227 80 R C 1.349 177.617 176.300 -0.055 0.000 1.103 80 R CA 0.960 56.994 56.100 -0.109 0.000 0.983 80 R CB -0.327 29.924 30.300 -0.083 0.000 0.874 80 R HN 0.406 nan 8.270 nan 0.000 0.451 81 L N -0.266 120.932 121.223 -0.042 0.000 2.240 81 L HA -0.082 4.257 4.340 -0.002 0.000 0.211 81 L C 2.092 178.974 176.870 0.020 0.000 1.106 81 L CA 1.076 55.912 54.840 -0.007 0.000 0.793 81 L CB -0.168 41.891 42.059 0.001 0.000 0.927 81 L HN -0.074 nan 8.230 nan 0.000 0.446 82 V N -0.554 119.377 119.914 0.029 0.000 2.379 82 V HA 0.045 4.164 4.120 -0.002 0.000 0.245 82 V C 2.178 178.328 176.094 0.094 0.000 1.044 82 V CA 1.491 63.848 62.300 0.095 0.000 1.036 82 V CB -0.981 30.948 31.823 0.177 0.000 0.664 82 V HN 0.597 nan 8.190 nan 0.000 0.453 83 G N -0.028 108.809 108.800 0.062 0.000 2.347 83 G HA2 -0.290 3.670 3.960 -0.002 0.000 0.247 83 G HA3 -0.290 3.670 3.960 -0.002 0.000 0.247 83 G C 0.277 175.237 174.900 0.100 0.000 1.037 83 G CA 0.466 45.600 45.100 0.057 0.000 0.622 83 G HN 0.444 nan 8.290 nan 0.000 0.521 84 L N 2.126 123.452 121.223 0.172 0.000 2.467 84 L HA 0.435 4.774 4.340 -0.002 0.000 0.270 84 L C 1.674 178.692 176.870 0.246 0.000 1.205 84 L CA 0.138 55.093 54.840 0.193 0.000 0.828 84 L CB 0.769 42.959 42.059 0.218 0.000 1.101 84 L HN 0.541 nan 8.230 nan 0.000 0.479 85 S N 1.456 117.256 115.700 0.165 0.000 2.584 85 S HA 0.028 4.497 4.470 -0.002 0.000 0.270 85 S C 0.879 175.572 174.600 0.156 0.000 1.346 85 S CA -0.660 57.639 58.200 0.164 0.000 1.018 85 S CB 0.885 64.138 63.200 0.087 0.000 0.899 85 S HN 0.571 nan 8.310 nan 0.000 0.542 86 L N 1.116 122.425 121.223 0.143 0.000 2.013 86 L HA -0.121 4.218 4.340 -0.002 0.000 0.212 86 L C 2.394 179.224 176.870 -0.066 0.000 1.073 86 L CA 1.991 56.790 54.840 -0.068 0.000 0.753 86 L CB -1.183 40.902 42.059 0.044 0.000 0.890 86 L HN 0.883 nan 8.230 nan 0.000 0.432 87 E N -0.725 119.469 120.200 -0.010 0.000 2.150 87 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 87 E C 1.689 178.271 176.600 -0.030 0.000 0.985 87 E CA 1.248 57.634 56.400 -0.022 0.000 0.814 87 E CB -0.109 29.586 29.700 -0.008 0.000 0.752 87 E HN 0.613 nan 8.360 nan 0.000 0.466 88 D N -0.002 120.396 120.400 -0.003 0.000 2.137 88 D HA -0.129 4.510 4.640 -0.002 0.000 0.202 88 D C 1.668 177.958 176.300 -0.017 0.000 0.970 88 D CA 0.614 54.613 54.000 -0.001 0.000 0.837 88 D CB -0.374 40.445 40.800 0.033 0.000 0.981 88 D HN 0.180 nan 8.370 nan 0.000 0.475 89 Y N 1.456 121.670 120.300 -0.144 0.000 2.151 89 Y HA -0.193 4.356 4.550 -0.001 0.000 0.284 89 Y C 1.912 177.706 175.900 -0.176 0.000 1.166 89 Y CA 1.455 59.434 58.100 -0.200 0.000 1.163 89 Y CB -0.463 37.678 38.460 -0.531 0.000 0.974 89 Y HN -0.063 nan 8.280 nan 0.000 0.511 90 L N -0.157 120.851 121.223 -0.357 0.000 2.093 90 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 90 L C 2.493 179.187 176.870 -0.294 0.000 1.085 90 L CA 1.453 56.057 54.840 -0.393 0.000 0.755 90 L CB -0.512 41.441 42.059 -0.176 0.000 0.904 90 L HN 0.071 nan 8.230 nan 0.000 0.435 91 K N 0.410 120.695 120.400 -0.191 0.000 2.026 91 K HA -0.185 4.134 4.320 -0.002 0.000 0.208 91 K C 2.212 178.724 176.600 -0.145 0.000 1.048 91 K CA 1.418 57.626 56.287 -0.132 0.000 0.929 91 K CB -0.184 32.266 32.500 -0.082 0.000 0.713 91 K HN 0.033 nan 8.250 nan 0.000 0.439 92 R N -0.428 119.968 120.500 -0.173 0.000 2.073 92 R HA -0.070 4.269 4.340 -0.002 0.000 0.234 92 R C 2.292 178.477 176.300 -0.192 0.000 1.134 92 R CA 1.615 57.625 56.100 -0.149 0.000 0.952 92 R CB -0.249 29.982 30.300 -0.116 0.000 0.850 92 R HN 0.218 nan 8.270 nan 0.000 0.433 93 M N 0.672 120.050 119.600 -0.371 0.000 2.080 93 M HA -0.160 4.319 4.480 -0.002 0.000 0.260 93 M C 1.617 177.797 176.300 -0.199 0.000 1.068 93 M CA 1.734 56.825 55.300 -0.348 0.000 1.109 93 M CB -0.245 31.942 32.600 -0.689 0.000 1.342 93 M HN 0.243 nan 8.290 nan 0.000 0.405 94 L N 0.200 121.304 121.223 -0.199 0.000 2.627 94 L HA 0.028 4.367 4.340 -0.002 0.000 0.233 94 L C 0.705 177.535 176.870 -0.067 0.000 1.144 94 L CA -0.474 54.287 54.840 -0.132 0.000 0.892 94 L CB -0.307 41.681 42.059 -0.120 0.000 1.039 94 L HN 0.080 nan 8.230 nan 0.000 0.442 95 S N -0.425 115.240 115.700 -0.059 0.000 2.592 95 S HA 0.051 4.520 4.470 -0.002 0.000 0.271 95 S C -0.015 174.603 174.600 0.029 0.000 1.326 95 S CA -0.639 57.552 58.200 -0.016 0.000 1.024 95 S CB 1.079 64.263 63.200 -0.027 0.000 0.921 95 S HN 0.153 nan 8.310 nan 0.000 0.527 96 D N 1.596 122.029 120.400 0.056 0.000 2.488 96 D HA 0.034 4.673 4.640 -0.002 0.000 0.238 96 D C 0.313 176.668 176.300 0.092 0.000 1.138 96 D CA 0.739 54.797 54.000 0.098 0.000 0.873 96 D CB 0.045 40.906 40.800 0.101 0.000 1.183 96 D HN 0.462 nan 8.370 nan 0.000 0.458 97 N N 0.988 119.760 118.700 0.120 0.000 2.741 97 N HA -0.255 4.484 4.740 -0.002 0.000 0.250 97 N C -0.815 174.804 175.510 0.182 0.000 1.115 97 N CA 0.718 53.856 53.050 0.147 0.000 0.724 97 N CB -1.083 37.479 38.487 0.126 0.000 1.090 97 N HN 0.577 nan 8.380 nan 0.000 0.558 98 E N 0.138 120.440 120.200 0.171 0.000 2.229 98 E HA 0.152 4.501 4.350 -0.002 0.000 0.283 98 E C -0.305 176.534 176.600 0.399 0.000 1.030 98 E CA -0.466 56.041 56.400 0.180 0.000 0.836 98 E CB 0.335 30.090 29.700 0.091 0.000 1.068 98 E HN 0.044 nan 8.360 nan 0.000 0.401 99 W N 3.390 124.762 121.300 0.121 0.000 2.264 99 W HA 0.315 4.973 4.660 -0.002 0.000 0.331 99 W C 1.042 177.608 176.519 0.078 0.000 1.364 99 W CA -0.410 57.011 57.345 0.126 0.000 1.253 99 W CB 0.188 29.709 29.460 0.102 0.000 1.215 99 W HN 0.614 nan 8.180 nan 0.000 0.561 100 G N 1.590 110.458 108.800 0.113 0.000 2.563 100 G HA2 0.595 4.554 3.960 -0.002 0.000 0.283 100 G HA3 0.595 4.554 3.960 -0.002 0.000 0.283 100 G C -0.463 174.093 174.900 -0.573 0.000 1.309 100 G CA 0.032 44.826 45.100 -0.510 0.000 1.022 100 G HN 0.663 nan 8.290 nan 0.000 0.501 101 S N -3.447 111.585 115.700 -1.112 0.000 2.669 101 S HA 0.343 4.812 4.470 -0.002 0.000 0.266 101 S C 1.105 175.310 174.600 -0.658 0.000 1.149 101 S CA 0.548 58.408 58.200 -0.566 0.000 0.842 101 S CB 0.607 63.710 63.200 -0.162 0.000 1.160 101 S HN 1.189 nan 8.310 nan 0.000 0.487 102 T N 0.245 114.622 114.554 -0.296 0.000 2.778 102 T HA -0.098 4.251 4.350 -0.002 0.000 0.269 102 T C 1.825 176.293 174.700 -0.386 0.000 1.050 102 T CA 1.366 63.295 62.100 -0.284 0.000 1.137 102 T CB -0.735 68.159 68.868 0.044 0.000 0.860 102 T HN 0.545 nan 8.240 nan 0.000 0.468 103 L N 0.583 121.665 121.223 -0.235 0.000 1.989 103 L HA -0.159 4.180 4.340 -0.002 0.000 0.211 103 L C 2.733 179.481 176.870 -0.202 0.000 1.071 103 L CA 2.104 56.842 54.840 -0.171 0.000 0.749 103 L CB -0.397 41.619 42.059 -0.071 0.000 0.890 103 L HN 0.236 nan 8.230 nan 0.000 0.431 104 E N 0.039 120.096 120.200 -0.239 0.000 2.110 104 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 104 E C 2.095 178.613 176.600 -0.136 0.000 0.988 104 E CA 1.305 57.626 56.400 -0.131 0.000 0.804 104 E CB -0.309 29.275 29.700 -0.193 0.000 0.745 104 E HN 0.579 nan 8.360 nan 0.000 0.458 105 A N 0.267 122.886 122.820 -0.335 0.000 1.902 105 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 105 A C 2.321 179.573 177.584 -0.553 0.000 1.181 105 A CA 1.893 53.718 52.037 -0.354 0.000 0.623 105 A CB -0.853 17.782 19.000 -0.608 0.000 0.818 105 A HN 0.264 nan 8.150 nan 0.000 0.443 106 S N -0.827 114.418 115.700 -0.759 0.000 2.356 106 S HA -0.163 4.306 4.470 -0.002 0.000 0.223 106 S C 2.121 176.606 174.600 -0.192 0.000 1.032 106 S CA 1.830 59.771 58.200 -0.433 0.000 1.005 106 S CB -0.408 62.665 63.200 -0.212 0.000 0.867 106 S HN 0.535 nan 8.310 nan 0.000 0.449 107 M N 0.455 119.981 119.600 -0.123 0.000 2.175 107 M HA -0.011 4.468 4.480 -0.002 0.000 0.264 107 M C 2.063 178.374 176.300 0.020 0.000 1.063 107 M CA 1.163 56.459 55.300 -0.007 0.000 1.119 107 M CB -0.373 32.313 32.600 0.143 0.000 1.377 107 M HN 0.321 nan 8.290 nan 0.000 0.415 108 L N -0.397 120.829 121.223 0.004 0.000 2.109 108 L HA -0.114 4.225 4.340 -0.002 0.000 0.207 108 L C 2.805 179.664 176.870 -0.019 0.000 1.086 108 L CA 0.830 55.682 54.840 0.020 0.000 0.760 108 L CB -0.689 41.391 42.059 0.035 0.000 0.910 108 L HN 0.277 nan 8.230 nan 0.000 0.437 109 A N 0.188 122.974 122.820 -0.057 0.000 1.908 109 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 109 A C 2.321 179.871 177.584 -0.057 0.000 1.181 109 A CA 1.740 53.752 52.037 -0.042 0.000 0.627 109 A CB -0.301 18.694 19.000 -0.009 0.000 0.818 109 A HN 0.329 nan 8.150 nan 0.000 0.445 110 K N -0.974 119.348 120.400 -0.131 0.000 2.031 110 K HA -0.129 4.190 4.320 -0.002 0.000 0.205 110 K C 2.146 178.739 176.600 -0.013 0.000 1.049 110 K CA 1.375 57.544 56.287 -0.196 0.000 0.939 110 K CB -0.113 31.983 32.500 -0.673 0.000 0.717 110 K HN 0.476 nan 8.250 nan 0.000 0.438 111 E N 1.267 121.523 120.200 0.093 0.000 2.077 111 E HA -0.107 4.242 4.350 -0.002 0.000 0.193 111 E C 1.697 178.344 176.600 0.079 0.000 0.989 111 E CA 1.509 58.013 56.400 0.174 0.000 0.800 111 E CB 0.029 29.831 29.700 0.171 0.000 0.746 111 E HN 0.192 nan 8.360 nan 0.000 0.452 112 M N -0.996 118.627 119.600 0.039 0.000 2.556 112 M HA 0.204 4.683 4.480 -0.002 0.000 0.245 112 M C 0.990 177.305 176.300 0.026 0.000 1.128 112 M CA 0.620 55.936 55.300 0.026 0.000 1.069 112 M CB 0.351 32.956 32.600 0.009 0.000 1.469 112 M HN 0.258 nan 8.290 nan 0.000 0.494 113 G N 3.564 112.376 108.800 0.020 0.000 2.350 113 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.298 113 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.298 113 G C -0.121 174.784 174.900 0.009 0.000 1.037 113 G CA 0.628 45.736 45.100 0.014 0.000 1.074 113 G HN 0.679 nan 8.290 nan 0.000 0.511 114 I N -3.813 116.758 120.570 0.001 0.000 3.074 114 I HA 0.864 5.033 4.170 -0.002 0.000 0.310 114 I C -0.131 175.980 176.117 -0.010 0.000 1.153 114 I CA -1.278 60.022 61.300 -0.001 0.000 0.993 114 I CB 2.201 40.202 38.000 0.002 0.000 1.237 114 I HN -0.044 nan 8.210 nan 0.000 0.443 115 T N 4.358 118.902 114.554 -0.017 0.000 2.795 115 T HA 0.615 4.964 4.350 -0.002 0.000 0.282 115 T C -0.233 174.454 174.700 -0.022 0.000 0.980 115 T CA -0.194 61.885 62.100 -0.035 0.000 1.012 115 T CB 0.892 69.708 68.868 -0.088 0.000 0.936 115 T HN 0.342 nan 8.240 nan 0.000 0.457 116 I N 4.069 124.644 120.570 0.009 0.000 2.406 116 I HA 0.467 4.636 4.170 -0.002 0.000 0.290 116 I C -0.479 175.660 176.117 0.038 0.000 0.999 116 I CA -0.784 60.531 61.300 0.025 0.000 1.124 116 I CB 1.559 39.573 38.000 0.023 0.000 1.289 116 I HN 0.440 nan 8.210 nan 0.000 0.441 117 I N 6.957 127.500 120.570 -0.046 0.000 2.378 117 I HA 0.416 4.585 4.170 -0.002 0.000 0.291 117 I C -0.305 175.715 176.117 -0.161 0.000 0.992 117 I CA -0.546 60.642 61.300 -0.188 0.000 1.154 117 I CB 1.851 39.648 38.000 -0.337 0.000 1.315 117 I HN 0.360 nan 8.210 nan 0.000 0.448 118 I N 5.381 125.885 120.570 -0.109 0.000 2.307 118 I HA 0.184 4.353 4.170 -0.002 0.000 0.289 118 I C -0.995 175.061 176.117 -0.102 0.000 1.021 118 I CA -0.356 60.959 61.300 0.025 0.000 1.224 118 I CB 0.691 38.824 38.000 0.222 0.000 1.376 118 I HN 0.491 nan 8.210 nan 0.000 0.470 119 W N 5.327 126.718 121.300 0.151 0.000 2.342 119 W HA 0.308 4.967 4.660 -0.002 0.000 0.310 119 W C 0.711 177.292 176.519 0.103 0.000 1.128 119 W CA -0.457 56.951 57.345 0.105 0.000 1.322 119 W CB 1.266 30.741 29.460 0.025 0.000 1.251 119 W HN 0.314 nan 8.180 nan 0.000 0.439 120 T N 4.094 118.835 114.554 0.311 0.000 2.799 120 T HA 0.529 4.878 4.350 -0.002 0.000 0.286 120 T C -0.118 174.669 174.700 0.145 0.000 0.973 120 T CA -0.492 61.752 62.100 0.239 0.000 1.035 120 T CB 0.318 69.326 68.868 0.233 0.000 0.932 120 T HN 0.311 nan 8.240 nan 0.000 0.469 125 D N -0.039 120.322 120.400 -0.064 0.000 2.495 125 D HA -0.270 4.369 4.640 -0.002 0.000 0.175 125 D C -0.209 176.019 176.300 -0.119 0.000 1.040 125 D CA 1.994 55.951 54.000 -0.071 0.000 1.049 125 D CB -1.683 39.089 40.800 -0.048 0.000 1.105 125 D HN 0.783 nan 8.370 nan 0.000 0.457 126 E N 0.143 120.274 120.200 -0.115 0.000 2.174 126 E HA 0.480 4.829 4.350 -0.002 0.000 0.282 126 E C -0.344 176.157 176.600 -0.166 0.000 0.992 126 E CA -0.919 55.389 56.400 -0.153 0.000 0.803 126 E CB 1.458 31.101 29.700 -0.095 0.000 1.090 126 E HN 0.197 nan 8.360 nan 0.000 0.396 127 V N 4.767 124.512 119.914 -0.282 0.000 2.572 127 V HA -0.024 4.095 4.120 -0.002 0.000 0.291 127 V C 0.936 177.000 176.094 -0.050 0.000 1.039 127 V CA 0.481 62.660 62.300 -0.202 0.000 1.055 127 V CB 1.058 32.633 31.823 -0.414 0.000 0.969 127 V HN 0.852 nan 8.190 nan 0.000 0.482 128 E N 2.971 123.188 120.200 0.028 0.000 2.162 128 E HA 0.445 4.794 4.350 -0.002 0.000 0.193 128 E C 0.488 177.139 176.600 0.086 0.000 0.953 128 E CA 0.845 57.273 56.400 0.047 0.000 0.849 128 E CB 0.638 30.365 29.700 0.044 0.000 0.810 128 E HN 0.818 nan 8.360 nan 0.000 0.470 129 A N 0.501 123.407 122.820 0.142 0.000 2.605 129 A HA 0.636 4.955 4.320 -0.002 0.000 0.294 129 A C -0.844 176.860 177.584 0.199 0.000 1.062 129 A CA -0.254 51.869 52.037 0.142 0.000 0.682 129 A CB 1.620 20.667 19.000 0.078 0.000 1.278 129 A HN 0.117 nan 8.150 nan 0.000 0.410 130 G N 0.226 109.070 108.800 0.073 0.000 2.461 130 G HA2 0.622 4.581 3.960 -0.002 0.000 0.323 130 G HA3 0.622 4.581 3.960 -0.002 0.000 0.323 130 G C -0.872 173.999 174.900 -0.047 0.000 1.229 130 G CA -0.478 44.472 45.100 -0.250 0.000 0.941 130 G HN 0.666 nan 8.290 nan 0.000 0.477 131 I N 1.216 121.722 120.570 -0.106 0.000 2.436 131 I HA 0.402 4.571 4.170 -0.002 0.000 0.289 131 I C -0.258 175.685 176.117 -0.291 0.000 1.010 131 I CA -0.791 60.432 61.300 -0.129 0.000 1.098 131 I CB 2.396 40.318 38.000 -0.130 0.000 1.266 131 I HN 0.337 nan 8.210 nan 0.000 0.434 132 K N 6.572 126.708 120.400 -0.439 0.000 2.323 132 K HA 0.557 4.876 4.320 -0.002 0.000 0.259 132 K C -1.677 174.587 176.600 -0.560 0.000 0.947 132 K CA -0.439 55.523 56.287 -0.543 0.000 0.819 132 K CB 1.196 33.078 32.500 -1.030 0.000 1.109 132 K HN 0.342 nan 8.250 nan 0.000 0.429 133 F N 3.219 123.084 119.950 -0.141 0.000 2.332 133 F HA 0.572 5.098 4.527 -0.001 0.000 0.368 133 F C 0.774 176.514 175.800 -0.099 0.000 1.110 133 F CA -0.071 57.876 58.000 -0.088 0.000 1.087 133 F CB 1.828 40.777 39.000 -0.085 0.000 1.235 133 F HN 0.800 nan 8.300 nan 0.000 0.470 134 G N 2.822 111.657 108.800 0.059 0.000 2.392 134 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.677 134 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.677 134 G C -0.721 174.150 174.900 -0.049 0.000 1.334 134 G CA -0.911 44.191 45.100 0.004 0.000 0.961 134 G HN 0.400 nan 8.290 nan 0.000 0.616 135 D N -0.178 120.181 120.400 -0.068 0.000 2.379 135 D HA 0.310 4.949 4.640 -0.002 0.000 0.208 135 D C 1.779 177.941 176.300 -0.230 0.000 1.065 135 D CA 1.055 54.969 54.000 -0.143 0.000 0.848 135 D CB 0.200 40.982 40.800 -0.031 0.000 0.949 135 D HN 0.759 nan 8.370 nan 0.000 0.509 136 G N 0.683 109.375 108.800 -0.181 0.000 2.712 136 G HA2 0.258 4.217 3.960 -0.002 0.000 0.258 136 G HA3 0.258 4.217 3.960 -0.002 0.000 0.258 136 G C 0.109 174.880 174.900 -0.215 0.000 1.241 136 G CA -0.309 44.707 45.100 -0.140 0.000 0.923 136 G HN 0.118 nan 8.290 nan 0.000 0.548 137 D N -2.293 118.054 120.400 -0.089 0.000 2.442 137 D HA 0.198 4.837 4.640 -0.002 0.000 0.254 137 D C 1.269 177.571 176.300 0.003 0.000 1.069 137 D CA -0.661 53.308 54.000 -0.052 0.000 1.017 137 D CB 1.175 42.039 40.800 0.107 0.000 1.172 137 D HN 0.256 nan 8.370 nan 0.000 0.561 138 V N -0.129 119.793 119.914 0.012 0.000 2.568 138 V HA -0.199 3.920 4.120 -0.002 0.000 0.253 138 V C 1.442 177.497 176.094 -0.065 0.000 1.072 138 V CA 1.608 63.910 62.300 0.003 0.000 1.084 138 V CB -0.863 30.946 31.823 -0.023 0.000 0.676 138 V HN 0.524 nan 8.190 nan 0.000 0.469 139 F N 0.842 120.862 119.950 0.118 0.000 2.456 139 F HA 0.001 4.527 4.527 -0.002 0.000 0.298 139 F C 2.516 178.367 175.800 0.084 0.000 1.104 139 F CA 1.465 59.525 58.000 0.099 0.000 1.435 139 F CB -0.702 38.336 39.000 0.063 0.000 1.078 139 F HN 0.398 nan 8.300 nan 0.000 0.546 140 T N -2.602 112.077 114.554 0.209 0.000 3.015 140 T HA 0.455 4.804 4.350 -0.002 0.000 0.250 140 T C 1.060 175.813 174.700 0.088 0.000 1.057 140 T CA 0.282 62.459 62.100 0.128 0.000 1.066 140 T CB -0.460 68.457 68.868 0.082 0.000 0.959 140 T HN 0.068 nan 8.240 nan 0.000 0.488 141 A N 1.386 124.250 122.820 0.073 0.000 2.386 141 A HA 0.580 4.899 4.320 -0.002 0.000 0.246 141 A C 0.151 177.780 177.584 0.076 0.000 1.089 141 A CA -0.446 51.616 52.037 0.043 0.000 0.790 141 A CB 0.258 19.260 19.000 0.002 0.000 1.042 141 A HN 0.334 nan 8.150 nan 0.000 0.497 142 V N 3.465 123.405 119.914 0.044 0.000 2.353 142 V HA 0.107 4.226 4.120 -0.002 0.000 0.264 142 V C 0.002 176.126 176.094 0.051 0.000 1.049 142 V CA -0.434 61.892 62.300 0.042 0.000 0.896 142 V CB 0.139 31.958 31.823 -0.006 0.000 1.025 142 V HN 0.795 nan 8.190 nan 0.000 0.475 143 N N 5.260 124.023 118.700 0.105 0.000 2.434 143 N HA 0.462 5.201 4.740 -0.002 0.000 0.272 143 N C -0.984 174.581 175.510 0.091 0.000 1.040 143 N CA -0.552 52.579 53.050 0.135 0.000 0.956 143 N CB 2.256 40.866 38.487 0.205 0.000 1.108 143 N HN 0.302 nan 8.380 nan 0.000 0.481 144 L N 2.211 123.504 121.223 0.116 0.000 2.346 144 L HA 0.472 4.811 4.340 -0.002 0.000 0.274 144 L C -0.466 176.557 176.870 0.256 0.000 1.007 144 L CA -0.804 54.124 54.840 0.147 0.000 0.818 144 L CB 1.638 43.770 42.059 0.122 0.000 1.284 144 L HN 0.381 nan 8.230 nan 0.000 0.424 145 L N 3.100 124.464 121.223 0.235 0.000 2.280 145 L HA 0.425 4.764 4.340 -0.002 0.000 0.287 145 L C -0.858 176.141 176.870 0.216 0.000 1.023 145 L CA -0.192 54.776 54.840 0.214 0.000 0.819 145 L CB 0.693 42.817 42.059 0.108 0.000 1.212 145 L HN 0.634 nan 8.230 nan 0.000 0.420 146 H N 3.443 122.545 119.070 0.053 0.000 2.556 146 H HA 0.709 5.264 4.556 -0.002 0.000 0.310 146 H C -0.762 174.476 175.328 -0.150 0.000 1.057 146 H CA -0.017 55.902 56.048 -0.214 0.000 1.264 146 H CB 0.943 30.562 29.762 -0.238 0.000 1.404 146 H HN 0.701 nan 8.280 nan 0.000 0.462 147 S N 2.615 117.990 115.700 -0.540 0.000 2.599 147 S HA 0.525 4.994 4.470 -0.002 0.000 0.287 147 S C 0.952 175.301 174.600 -0.419 0.000 1.105 147 S CA -0.427 57.555 58.200 -0.363 0.000 0.899 147 S CB 1.498 64.604 63.200 -0.156 0.000 1.100 147 S HN 1.265 nan 8.310 nan 0.000 0.482 148 G N 0.869 109.504 108.800 -0.274 0.000 2.200 148 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.267 148 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.267 148 G C 0.609 175.370 174.900 -0.232 0.000 0.993 148 G CA 0.592 45.568 45.100 -0.207 0.000 0.701 148 G HN 1.120 nan 8.290 nan 0.000 0.524 149 Q N -2.228 117.338 119.800 -0.391 0.000 2.468 149 Q HA -0.273 4.066 4.340 -0.002 0.000 0.256 149 Q C 1.370 177.219 176.000 -0.251 0.000 0.984 149 Q CA 2.716 58.344 55.803 -0.291 0.000 1.110 149 Q CB -2.431 26.296 28.738 -0.020 0.000 1.527 149 Q HN 1.737 nan 8.270 nan 0.000 0.535 150 T N -5.141 109.148 114.554 -0.441 0.000 3.407 150 T HA 0.339 4.688 4.350 -0.002 0.000 0.308 150 T C -0.420 173.925 174.700 -0.591 0.000 0.919 150 T CA 0.192 62.014 62.100 -0.463 0.000 0.960 150 T CB 0.271 69.007 68.868 -0.220 0.000 1.193 150 T HN 0.363 nan 8.240 nan 0.000 0.568 151 H N -0.373 118.282 119.070 -0.690 0.000 3.038 151 H HA 0.604 5.159 4.556 -0.002 0.000 0.362 151 H C -2.142 172.895 175.328 -0.485 0.000 1.167 151 H CA -0.815 54.934 56.048 -0.499 0.000 1.197 151 H CB 1.280 30.852 29.762 -0.317 0.000 1.840 151 H HN 0.131 nan 8.280 nan 0.000 0.540 152 F N 2.717 122.326 119.950 -0.568 0.000 2.469 152 F HA 0.411 4.937 4.527 -0.002 0.000 0.332 152 F C -0.029 175.555 175.800 -0.359 0.000 1.103 152 F CA -0.410 57.427 58.000 -0.271 0.000 0.979 152 F CB 1.596 40.528 39.000 -0.113 0.000 1.137 152 F HN 0.458 nan 8.300 nan 0.000 0.463 153 D N 0.717 121.180 120.400 0.104 0.000 2.497 153 D HA 0.650 5.289 4.640 -0.002 0.000 0.243 153 D C -0.860 175.492 176.300 0.087 0.000 1.039 153 D CA -0.554 53.501 54.000 0.091 0.000 1.052 153 D CB 2.284 43.164 40.800 0.133 0.000 1.344 153 D HN 0.548 nan 8.370 nan 0.000 0.553 154 A N 0.563 123.420 122.820 0.061 0.000 2.303 154 A HA 0.704 5.023 4.320 -0.002 0.000 0.317 154 A C -0.600 177.025 177.584 0.067 0.000 1.149 154 A CA -0.415 51.653 52.037 0.051 0.000 0.822 154 A CB 0.514 19.538 19.000 0.041 0.000 1.131 154 A HN 0.450 nan 8.150 nan 0.000 0.493 155 L N 1.339 122.600 121.223 0.063 0.000 2.354 155 L HA 0.635 4.974 4.340 -0.002 0.000 0.269 155 L C -0.021 176.973 176.870 0.207 0.000 1.005 155 L CA -0.544 54.344 54.840 0.080 0.000 0.819 155 L CB 2.116 44.058 42.059 -0.196 0.000 1.311 155 L HN 0.767 nan 8.230 nan 0.000 0.423 156 R N 2.590 123.287 120.500 0.327 0.000 2.513 156 R HA 0.548 4.887 4.340 -0.002 0.000 0.301 156 R C -0.796 175.767 176.300 0.439 0.000 0.968 156 R CA -0.821 55.483 56.100 0.339 0.000 0.872 156 R CB 2.387 32.813 30.300 0.210 0.000 1.177 156 R HN 0.515 nan 8.270 nan 0.000 0.444 157 I N 4.084 124.880 120.570 0.376 0.000 2.815 157 I HA -0.085 4.084 4.170 -0.002 0.000 0.291 157 I C 0.635 176.840 176.117 0.146 0.000 1.209 157 I CA 0.296 61.661 61.300 0.108 0.000 1.431 157 I CB 0.356 38.401 38.000 0.075 0.000 1.351 157 I HN 0.381 nan 8.210 nan 0.000 0.585 158 L N 8.278 129.587 121.223 0.143 0.000 2.439 158 L HA 0.078 4.417 4.340 -0.002 0.000 0.269 158 L C -1.232 175.685 176.870 0.079 0.000 1.179 158 L CA -1.226 53.697 54.840 0.139 0.000 0.828 158 L CB 0.060 42.220 42.059 0.169 0.000 1.106 158 L HN 0.429 nan 8.230 nan 0.000 0.467 159 P HA -0.269 nan 4.420 nan 0.000 0.218 159 P C 1.198 178.441 177.300 -0.095 0.000 1.154 159 P CA 1.273 64.362 63.100 -0.019 0.000 0.872 159 P CB -0.012 31.668 31.700 -0.034 0.000 0.790 160 Q N -1.485 118.159 119.800 -0.260 0.000 2.369 160 Q HA -0.048 4.291 4.340 -0.002 0.000 0.206 160 Q C 0.316 175.992 176.000 -0.539 0.000 0.963 160 Q CA 1.048 56.571 55.803 -0.467 0.000 0.894 160 Q CB -0.455 27.857 28.738 -0.710 0.000 0.965 160 Q HN 0.217 nan 8.270 nan 0.000 0.475 161 F N 0.000 119.980 119.950 0.050 0.000 2.286 161 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 161 F CA 0.000 58.071 58.000 0.119 0.000 1.383 161 F CB 0.000 39.080 39.000 0.134 0.000 1.145 161 F HN 0.000 nan 8.300 nan 0.000 0.574