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 3fbb_1_F DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDLCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIGEN LIHASDSEDS AVDEISIWFP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.928 174.900 0.046 0.000 0.946 0 G CA 0.000 45.119 45.100 0.032 0.000 0.502 1 L N 1.144 122.393 121.223 0.044 0.000 2.559 1 L HA 0.374 4.714 4.340 -0.000 0.000 0.282 1 L C 0.465 177.375 176.870 0.066 0.000 1.232 1 L CA 1.140 56.015 54.840 0.059 0.000 0.885 1 L CB 0.653 42.739 42.059 0.045 0.000 1.131 1 L HN 0.421 nan 8.230 nan 0.000 0.498 2 Q N 3.204 123.059 119.800 0.092 0.000 2.544 2 Q HA 0.616 4.955 4.340 -0.000 0.000 0.291 2 Q C -1.045 175.007 176.000 0.086 0.000 1.068 2 Q CA -1.054 54.796 55.803 0.078 0.000 0.785 2 Q CB 2.451 31.233 28.738 0.072 0.000 1.481 2 Q HN 0.493 nan 8.270 nan 0.000 0.430 3 R N -0.121 120.417 120.500 0.063 0.000 2.740 3 R HA 0.701 5.041 4.340 -0.000 0.000 0.282 3 R C -1.084 175.248 176.300 0.052 0.000 0.969 3 R CA -0.377 55.758 56.100 0.059 0.000 0.918 3 R CB 2.358 32.680 30.300 0.036 0.000 1.175 3 R HN 0.515 nan 8.270 nan 0.000 0.464 4 T N 1.460 116.048 114.554 0.057 0.000 2.883 4 T HA 0.483 4.833 4.350 -0.000 0.000 0.301 4 T C -1.821 172.934 174.700 0.092 0.000 1.158 4 T CA -0.657 61.479 62.100 0.060 0.000 1.007 4 T CB 1.353 70.227 68.868 0.009 0.000 1.186 4 T HN 0.342 nan 8.240 nan 0.000 0.499 5 L N 3.829 125.130 121.223 0.131 0.000 2.296 5 L HA 0.840 5.179 4.340 -0.000 0.000 0.286 5 L C -1.177 175.807 176.870 0.190 0.000 1.023 5 L CA -0.366 54.584 54.840 0.184 0.000 0.812 5 L CB 1.311 43.548 42.059 0.295 0.000 1.223 5 L HN 0.464 nan 8.230 nan 0.000 0.421 6 V N 6.259 126.261 119.914 0.146 0.000 2.555 6 V HA 0.463 4.582 4.120 -0.000 0.000 0.302 6 V C -0.237 175.882 176.094 0.042 0.000 1.038 6 V CA -0.579 61.807 62.300 0.142 0.000 0.887 6 V CB 1.880 33.840 31.823 0.227 0.000 0.991 6 V HN 0.589 nan 8.190 nan 0.000 0.434 7 L N 5.415 126.665 121.223 0.045 0.000 2.313 7 L HA 0.543 4.882 4.340 -0.000 0.000 0.283 7 L C -0.686 176.190 176.870 0.010 0.000 1.013 7 L CA -0.711 54.059 54.840 -0.116 0.000 0.816 7 L CB 1.711 43.589 42.059 -0.302 0.000 1.236 7 L HN 0.392 nan 8.230 nan 0.000 0.419 8 I N 3.657 124.244 120.570 0.029 0.000 2.337 8 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 8 I C 0.482 176.680 176.117 0.134 0.000 1.046 8 I CA -0.230 61.125 61.300 0.092 0.000 1.324 8 I CB 0.757 38.814 38.000 0.094 0.000 1.409 8 I HN 0.567 nan 8.210 nan 0.000 0.494 9 K N 7.684 128.158 120.400 0.124 0.000 2.090 9 K HA 0.313 4.632 4.320 -0.000 0.000 0.250 9 K C -1.553 175.133 176.600 0.143 0.000 1.004 9 K CA -1.348 54.983 56.287 0.074 0.000 0.919 9 K CB 0.512 33.092 32.500 0.132 0.000 1.045 9 K HN 0.188 nan 8.250 nan 0.000 0.471 10 P HA -0.198 nan 4.420 nan 0.000 0.220 10 P C 0.466 177.892 177.300 0.210 0.000 1.148 10 P CA 1.248 64.337 63.100 -0.019 0.000 0.803 10 P CB 0.071 31.557 31.700 -0.356 0.000 0.782 11 D N -0.121 120.469 120.400 0.317 0.000 2.218 11 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 11 D C 1.704 178.130 176.300 0.211 0.000 0.976 11 D CA 1.355 55.549 54.000 0.323 0.000 0.853 11 D CB -0.951 40.065 40.800 0.359 0.000 0.939 11 D HN 0.114 nan 8.370 nan 0.000 0.481 12 A N -0.018 122.916 122.820 0.190 0.000 1.969 12 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 12 A C 1.996 179.580 177.584 -0.001 0.000 1.169 12 A CA 0.725 52.796 52.037 0.055 0.000 0.635 12 A CB -0.936 18.048 19.000 -0.027 0.000 0.810 12 A HN 0.187 nan 8.150 nan 0.000 0.445 13 F N -0.144 119.844 119.950 0.064 0.000 2.163 13 F HA -0.065 4.461 4.527 -0.000 0.000 0.297 13 F C 2.436 178.272 175.800 0.060 0.000 1.094 13 F CA 1.487 59.527 58.000 0.067 0.000 1.290 13 F CB -0.199 38.846 39.000 0.075 0.000 1.017 13 F HN 0.246 nan 8.300 nan 0.000 0.483 14 E N 0.713 121.067 120.200 0.257 0.000 2.110 14 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 14 E C 1.801 178.467 176.600 0.110 0.000 0.988 14 E CA 1.103 57.602 56.400 0.164 0.000 0.804 14 E CB -0.019 29.772 29.700 0.151 0.000 0.745 14 E HN 0.383 nan 8.360 nan 0.000 0.458 15 R N -0.423 120.133 120.500 0.094 0.000 2.334 15 R HA 0.134 4.474 4.340 -0.000 0.000 0.216 15 R C 0.353 176.672 176.300 0.032 0.000 0.905 15 R CA 0.353 56.487 56.100 0.056 0.000 1.064 15 R CB 0.424 30.753 30.300 0.048 0.000 1.046 15 R HN -0.072 nan 8.270 nan 0.000 0.508 16 S N 0.674 116.391 115.700 0.029 0.000 3.682 16 S HA -0.133 4.337 4.470 -0.000 0.000 0.354 16 S C 0.426 175.002 174.600 -0.040 0.000 1.034 16 S CA 0.440 58.635 58.200 -0.008 0.000 1.084 16 S CB -1.302 61.904 63.200 0.011 0.000 0.903 16 S HN 0.399 nan 8.310 nan 0.000 0.470 17 L N -0.333 120.853 121.223 -0.061 0.000 2.700 17 L HA 0.160 4.499 4.340 -0.000 0.000 0.234 17 L C 1.846 178.651 176.870 -0.108 0.000 1.156 17 L CA -0.091 54.712 54.840 -0.061 0.000 0.946 17 L CB 0.141 42.182 42.059 -0.030 0.000 1.216 17 L HN 0.311 nan 8.230 nan 0.000 0.493 18 V N 0.527 120.321 119.914 -0.199 0.000 2.261 18 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 18 V C 2.718 178.736 176.094 -0.126 0.000 1.047 18 V CA 2.185 64.328 62.300 -0.261 0.000 1.015 18 V CB -0.645 30.887 31.823 -0.484 0.000 0.642 18 V HN 0.571 nan 8.190 nan 0.000 0.446 19 A N 0.059 122.824 122.820 -0.091 0.000 1.930 19 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 19 A C 2.192 179.760 177.584 -0.026 0.000 1.175 19 A CA 1.880 53.892 52.037 -0.042 0.000 0.627 19 A CB -0.506 18.474 19.000 -0.033 0.000 0.815 19 A HN 0.612 nan 8.150 nan 0.000 0.443 20 E N 0.521 120.702 120.200 -0.032 0.000 2.058 20 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 20 E C 1.652 178.243 176.600 -0.016 0.000 0.997 20 E CA 1.865 58.253 56.400 -0.020 0.000 0.801 20 E CB -0.425 29.262 29.700 -0.021 0.000 0.746 20 E HN 0.636 nan 8.360 nan 0.000 0.450 21 I N -0.179 120.379 120.570 -0.021 0.000 2.202 21 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 21 I C 2.590 178.710 176.117 0.004 0.000 1.091 21 I CA 1.285 62.578 61.300 -0.010 0.000 1.368 21 I CB -0.264 37.730 38.000 -0.010 0.000 1.058 21 I HN 0.213 nan 8.210 nan 0.000 0.410 22 M N 0.257 119.870 119.600 0.023 0.000 2.213 22 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 22 M C 2.310 178.635 176.300 0.042 0.000 1.062 22 M CA 1.848 57.192 55.300 0.073 0.000 1.105 22 M CB -0.731 31.928 32.600 0.098 0.000 1.385 22 M HN 0.379 nan 8.290 nan 0.000 0.417 23 G N 0.187 108.998 108.800 0.018 0.000 2.402 23 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 23 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 23 G C 1.594 176.494 174.900 -0.001 0.000 1.162 23 G CA 0.510 45.617 45.100 0.011 0.000 0.777 23 G HN 0.376 nan 8.290 nan 0.000 0.539 24 R N -0.211 120.282 120.500 -0.010 0.000 2.127 24 R HA 0.026 4.366 4.340 -0.000 0.000 0.238 24 R C 2.481 178.765 176.300 -0.025 0.000 1.134 24 R CA 1.090 57.181 56.100 -0.015 0.000 0.975 24 R CB -0.310 29.980 30.300 -0.018 0.000 0.865 24 R HN 0.410 nan 8.270 nan 0.000 0.447 25 I N 0.036 120.564 120.570 -0.070 0.000 2.277 25 I HA -0.193 3.976 4.170 -0.000 0.000 0.243 25 I C 2.502 178.586 176.117 -0.055 0.000 1.094 25 I CA 1.014 62.222 61.300 -0.152 0.000 1.393 25 I CB -0.266 37.438 38.000 -0.493 0.000 1.078 25 I HN 0.207 nan 8.210 nan 0.000 0.417 26 E N 1.648 121.834 120.200 -0.022 0.000 2.070 26 E HA -0.282 4.068 4.350 -0.000 0.000 0.197 26 E C 2.065 178.672 176.600 0.011 0.000 1.004 26 E CA 1.537 57.956 56.400 0.031 0.000 0.805 26 E CB 0.082 29.813 29.700 0.052 0.000 0.744 26 E HN 0.358 nan 8.360 nan 0.000 0.451 27 K N 0.154 120.556 120.400 0.003 0.000 2.280 27 K HA -0.135 4.184 4.320 -0.000 0.000 0.202 27 K C 1.911 178.499 176.600 -0.019 0.000 1.047 27 K CA 0.893 57.175 56.287 -0.007 0.000 0.942 27 K CB -0.005 32.492 32.500 -0.005 0.000 0.739 27 K HN -0.054 nan 8.250 nan 0.000 0.457 28 K N 0.866 121.268 120.400 0.004 0.000 2.458 28 K HA -0.010 4.310 4.320 -0.000 0.000 0.194 28 K C -0.125 176.349 176.600 -0.209 0.000 1.024 28 K CA 0.225 56.500 56.287 -0.020 0.000 1.108 28 K CB -0.061 32.523 32.500 0.140 0.000 0.846 28 K HN 0.140 nan 8.250 nan 0.000 0.518 29 N N -0.675 117.931 118.700 -0.157 0.000 2.869 29 N HA -0.170 4.569 4.740 -0.000 0.000 0.249 29 N C -1.139 174.174 175.510 -0.327 0.000 1.104 29 N CA -0.117 52.799 53.050 -0.225 0.000 0.760 29 N CB -0.914 37.422 38.487 -0.252 0.000 1.108 29 N HN 0.042 nan 8.380 nan 0.000 0.555 30 F N 1.233 121.147 119.950 -0.060 0.000 2.375 30 F HA 0.430 4.957 4.527 -0.000 0.000 0.333 30 F C 0.946 176.789 175.800 0.071 0.000 1.104 30 F CA -0.051 57.928 58.000 -0.034 0.000 1.149 30 F CB 0.831 39.735 39.000 -0.159 0.000 1.190 30 F HN -0.243 nan 8.300 nan 0.000 0.533 31 K N 3.137 123.740 120.400 0.338 0.000 2.207 31 K HA 0.469 4.788 4.320 -0.000 0.000 0.255 31 K C -0.600 176.194 176.600 0.323 0.000 0.941 31 K CA -0.590 55.856 56.287 0.266 0.000 0.825 31 K CB 2.196 34.775 32.500 0.133 0.000 1.119 31 K HN 0.554 nan 8.250 nan 0.000 0.430 32 I N 2.481 123.168 120.570 0.196 0.000 2.436 32 I HA -0.062 4.108 4.170 -0.000 0.000 0.289 32 I C 1.416 177.504 176.117 -0.047 0.000 1.083 32 I CA -0.061 61.218 61.300 -0.034 0.000 1.372 32 I CB 0.673 38.638 38.000 -0.058 0.000 1.408 32 I HN 0.280 nan 8.210 nan 0.000 0.516 33 V N 4.645 124.495 119.914 -0.108 0.000 2.949 33 V HA 0.066 4.186 4.120 -0.000 0.000 0.245 33 V C 0.762 176.752 176.094 -0.174 0.000 1.086 33 V CA 1.159 63.397 62.300 -0.103 0.000 1.097 33 V CB 0.681 32.454 31.823 -0.084 0.000 0.762 33 V HN 0.736 nan 8.190 nan 0.000 0.470 34 S N -0.209 115.315 115.700 -0.293 0.000 2.541 34 S HA 0.748 5.217 4.470 -0.000 0.000 0.271 34 S C -0.950 173.498 174.600 -0.253 0.000 1.133 34 S CA -0.393 57.576 58.200 -0.385 0.000 0.876 34 S CB 2.059 64.677 63.200 -0.970 0.000 1.105 34 S HN 0.283 nan 8.310 nan 0.000 0.470 35 M N 2.970 122.604 119.600 0.057 0.000 2.365 35 M HA 0.490 4.970 4.480 -0.000 0.000 0.288 35 M C -2.379 174.078 176.300 0.262 0.000 1.152 35 M CA -0.349 55.070 55.300 0.199 0.000 0.948 35 M CB 1.577 34.201 32.600 0.039 0.000 1.729 35 M HN 0.563 nan 8.290 nan 0.000 0.487 36 K N 3.334 123.870 120.400 0.227 0.000 2.468 36 K HA 0.527 4.847 4.320 -0.000 0.000 0.252 36 K C -1.929 174.620 176.600 -0.084 0.000 0.932 36 K CA -0.572 55.677 56.287 -0.063 0.000 0.794 36 K CB 2.907 35.208 32.500 -0.332 0.000 1.241 36 K HN 0.587 nan 8.250 nan 0.000 0.428 37 F N 2.692 122.453 119.950 -0.316 0.000 2.427 37 F HA 0.494 5.021 4.527 -0.000 0.000 0.346 37 F C -1.528 174.063 175.800 -0.348 0.000 1.120 37 F CA -0.578 57.315 58.000 -0.178 0.000 1.033 37 F CB 0.727 39.690 39.000 -0.061 0.000 1.126 37 F HN 0.454 nan 8.300 nan 0.000 0.462 38 W N 5.280 126.075 121.300 -0.842 0.000 2.411 38 W HA 0.364 5.024 4.660 -0.000 0.000 0.317 38 W C 1.033 176.915 176.519 -1.062 0.000 1.030 38 W CA -0.677 56.248 57.345 -0.700 0.000 1.239 38 W CB 1.476 30.720 29.460 -0.360 0.000 1.304 38 W HN 0.633 nan 8.180 nan 0.000 0.437 39 S N 1.281 116.636 115.700 -0.576 0.000 2.382 39 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 39 S C 0.590 175.041 174.600 -0.248 0.000 1.027 39 S CA 0.919 58.900 58.200 -0.365 0.000 0.991 39 S CB 0.082 63.258 63.200 -0.040 0.000 0.823 39 S HN 0.486 nan 8.310 nan 0.000 0.469 40 K N 0.775 121.096 120.400 -0.132 0.000 2.652 40 K HA 0.576 4.896 4.320 -0.000 0.000 0.249 40 K C -1.202 175.364 176.600 -0.058 0.000 0.986 40 K CA -0.435 55.783 56.287 -0.114 0.000 0.867 40 K CB 1.643 34.094 32.500 -0.081 0.000 1.201 40 K HN 0.269 nan 8.250 nan 0.000 0.450 41 A N 4.867 127.604 122.820 -0.139 0.000 2.477 41 A HA 0.317 4.637 4.320 -0.000 0.000 0.246 41 A C -2.268 175.189 177.584 -0.212 0.000 1.078 41 A CA -0.937 50.947 52.037 -0.255 0.000 0.770 41 A CB -0.371 18.395 19.000 -0.389 0.000 1.011 41 A HN 0.467 nan 8.150 nan 0.000 0.494 42 P HA 0.041 nan 4.420 nan 0.000 0.261 42 P C 0.831 178.005 177.300 -0.209 0.000 1.183 42 P CA 0.071 63.064 63.100 -0.179 0.000 0.761 42 P CB 0.424 32.012 31.700 -0.187 0.000 0.785 43 R N 4.566 124.981 120.500 -0.141 0.000 2.105 43 R HA -0.243 4.097 4.340 -0.000 0.000 0.239 43 R C 2.006 178.229 176.300 -0.129 0.000 1.135 43 R CA 1.805 57.831 56.100 -0.124 0.000 0.967 43 R CB -0.439 29.808 30.300 -0.087 0.000 0.861 43 R HN 0.543 nan 8.270 nan 0.000 0.442 44 N N 0.112 118.731 118.700 -0.135 0.000 2.037 44 N HA -0.226 4.514 4.740 -0.000 0.000 0.196 44 N C 1.546 176.928 175.510 -0.214 0.000 1.034 44 N CA 1.563 54.531 53.050 -0.136 0.000 0.861 44 N CB -0.027 38.381 38.487 -0.132 0.000 1.039 44 N HN 0.132 nan 8.380 nan 0.000 0.427 45 L N 1.586 122.591 121.223 -0.364 0.000 2.042 45 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 45 L C 2.346 178.902 176.870 -0.523 0.000 1.076 45 L CA 1.059 55.508 54.840 -0.652 0.000 0.749 45 L CB -0.919 40.506 42.059 -1.057 0.000 0.893 45 L HN 0.328 nan 8.230 nan 0.000 0.432 46 I N -0.667 119.740 120.570 -0.272 0.000 2.286 46 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 46 I C 2.410 178.586 176.117 0.098 0.000 1.115 46 I CA 1.125 62.413 61.300 -0.019 0.000 1.392 46 I CB -1.021 36.974 38.000 -0.009 0.000 1.065 46 I HN 0.401 nan 8.210 nan 0.000 0.418 47 E N 0.297 120.526 120.200 0.048 0.000 2.106 47 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 47 E C 2.212 178.912 176.600 0.167 0.000 0.984 47 E CA 0.881 57.404 56.400 0.204 0.000 0.806 47 E CB 0.003 29.803 29.700 0.167 0.000 0.750 47 E HN 0.553 nan 8.360 nan 0.000 0.458 48 Q N -0.323 119.476 119.800 -0.002 0.000 1.993 48 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 48 Q C 2.128 178.111 176.000 -0.029 0.000 0.984 48 Q CA 1.662 57.433 55.803 -0.054 0.000 0.837 48 Q CB -0.330 28.302 28.738 -0.176 0.000 0.902 48 Q HN 0.377 nan 8.270 nan 0.000 0.423 49 H N -0.468 118.500 119.070 -0.170 0.000 2.325 49 H HA -0.212 4.344 4.556 -0.000 0.000 0.293 49 H C 0.561 175.772 175.328 -0.195 0.000 1.106 49 H CA 1.982 57.911 56.048 -0.197 0.000 1.247 49 H CB -0.067 29.576 29.762 -0.199 0.000 1.359 49 H HN 0.279 nan 8.280 nan 0.000 0.488 50 Y N 0.815 121.261 120.300 0.243 0.000 2.683 50 Y HA 0.078 4.628 4.550 -0.000 0.000 0.297 50 Y C 1.760 177.878 175.900 0.363 0.000 1.147 50 Y CA -0.288 58.006 58.100 0.324 0.000 1.274 50 Y CB 0.200 38.860 38.460 0.334 0.000 1.143 50 Y HN 0.321 nan 8.280 nan 0.000 0.527 51 K N -0.127 120.433 120.400 0.267 0.000 2.052 51 K HA -0.312 4.008 4.320 -0.000 0.000 0.215 51 K C 1.198 177.814 176.600 0.026 0.000 1.053 51 K CA 2.383 58.728 56.287 0.097 0.000 0.934 51 K CB -0.379 32.131 32.500 0.016 0.000 0.717 51 K HN 0.271 nan 8.250 nan 0.000 0.450 52 E N 0.348 120.596 120.200 0.079 0.000 2.219 52 E HA -0.154 4.196 4.350 -0.000 0.000 0.198 52 E C 1.712 178.228 176.600 -0.139 0.000 0.998 52 E CA 1.330 57.701 56.400 -0.049 0.000 0.818 52 E CB -0.103 29.549 29.700 -0.081 0.000 0.741 52 E HN 0.512 nan 8.360 nan 0.000 0.477 53 H N -0.898 118.192 119.070 0.032 0.000 2.539 53 H HA 0.108 4.664 4.556 -0.000 0.000 0.267 53 H C 1.779 176.885 175.328 -0.371 0.000 0.982 53 H CA 0.823 56.857 56.048 -0.024 0.000 1.146 53 H CB 0.272 30.191 29.762 0.261 0.000 1.382 53 H HN 0.181 nan 8.280 nan 0.000 0.577 54 S N 0.669 115.981 115.700 -0.646 0.000 2.493 54 S HA -0.131 4.339 4.470 -0.000 0.000 0.243 54 S C 1.545 175.714 174.600 -0.718 0.000 0.991 54 S CA 1.122 58.435 58.200 -1.479 0.000 0.957 54 S CB 0.094 62.671 63.200 -1.039 0.000 0.756 54 S HN 0.205 nan 8.310 nan 0.000 0.521 55 E N 0.324 120.289 120.200 -0.392 0.000 2.489 55 E HA 0.251 4.601 4.350 -0.000 0.000 0.204 55 E C 0.362 176.847 176.600 -0.192 0.000 1.006 55 E CA 0.008 56.268 56.400 -0.233 0.000 0.936 55 E CB 0.156 29.752 29.700 -0.174 0.000 1.002 55 E HN 0.509 nan 8.360 nan 0.000 0.488 56 Q N -0.114 119.529 119.800 -0.262 0.000 2.443 56 Q HA 0.095 4.434 4.340 -0.000 0.000 0.232 56 Q C 1.392 177.212 176.000 -0.299 0.000 1.026 56 Q CA 0.448 56.040 55.803 -0.352 0.000 0.924 56 Q CB 0.934 29.195 28.738 -0.796 0.000 1.256 56 Q HN 0.164 nan 8.270 nan 0.000 0.519 57 S N 0.122 115.699 115.700 -0.205 0.000 2.402 57 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 57 S C 1.594 176.191 174.600 -0.005 0.000 1.021 57 S CA 1.593 59.765 58.200 -0.047 0.000 0.974 57 S CB -0.561 62.668 63.200 0.047 0.000 0.800 57 S HN 0.686 nan 8.310 nan 0.000 0.484 58 Y N -0.622 119.735 120.300 0.095 0.000 2.490 58 Y HA 0.434 4.984 4.550 -0.000 0.000 0.281 58 Y C 1.710 177.651 175.900 0.067 0.000 1.174 58 Y CA -1.130 57.004 58.100 0.057 0.000 1.295 58 Y CB -0.915 37.559 38.460 0.022 0.000 1.062 58 Y HN 0.213 nan 8.280 nan 0.000 0.522 59 F N 2.379 122.216 119.950 -0.187 0.000 2.161 59 F HA -0.240 4.287 4.527 -0.000 0.000 0.300 59 F C 1.620 177.418 175.800 -0.003 0.000 1.089 59 F CA 1.914 59.859 58.000 -0.091 0.000 1.282 59 F CB -0.122 38.804 39.000 -0.124 0.000 1.010 59 F HN 0.066 nan 8.300 nan 0.000 0.485 60 N N 0.333 118.979 118.700 -0.090 0.000 2.250 60 N HA -0.126 4.614 4.740 -0.000 0.000 0.181 60 N C 1.305 176.737 175.510 -0.129 0.000 1.017 60 N CA 1.338 54.289 53.050 -0.165 0.000 0.866 60 N CB -0.575 37.904 38.487 -0.014 0.000 0.985 60 N HN 0.338 nan 8.380 nan 0.000 0.429 61 D N 1.152 121.527 120.400 -0.042 0.000 2.097 61 D HA -0.087 4.553 4.640 -0.000 0.000 0.197 61 D C 2.074 178.372 176.300 -0.002 0.000 0.984 61 D CA 0.296 54.292 54.000 -0.007 0.000 0.826 61 D CB -0.387 40.428 40.800 0.025 0.000 0.973 61 D HN 0.076 nan 8.370 nan 0.000 0.460 62 L N 0.777 121.986 121.223 -0.024 0.000 2.013 62 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 62 L C 2.192 179.007 176.870 -0.093 0.000 1.073 62 L CA 1.708 56.518 54.840 -0.051 0.000 0.753 62 L CB -0.822 41.155 42.059 -0.137 0.000 0.890 62 L HN 0.072 nan 8.230 nan 0.000 0.432 63 C N -0.165 118.979 119.300 -0.260 0.000 2.429 63 C HA -0.144 4.316 4.460 -0.000 0.000 0.277 63 C C 2.388 177.297 174.990 -0.135 0.000 1.262 63 C CA 0.835 59.700 59.018 -0.254 0.000 1.733 63 C CB -1.162 26.305 27.740 -0.455 0.000 2.010 63 C HN 0.611 nan 8.230 nan 0.000 0.483 64 D N -0.022 120.323 120.400 -0.093 0.000 2.104 64 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 64 D C 1.748 178.050 176.300 0.004 0.000 0.994 64 D CA 1.216 55.193 54.000 -0.040 0.000 0.830 64 D CB -0.595 40.199 40.800 -0.011 0.000 0.959 64 D HN 0.596 nan 8.370 nan 0.000 0.452 65 F N 0.845 120.744 119.950 -0.085 0.000 2.134 65 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 65 F C 2.068 177.834 175.800 -0.057 0.000 1.097 65 F CA 1.062 59.023 58.000 -0.064 0.000 1.264 65 F CB -0.051 38.910 39.000 -0.065 0.000 1.001 65 F HN -0.191 nan 8.300 nan 0.000 0.479 66 M N -0.163 119.197 119.600 -0.400 0.000 2.629 66 M HA -0.059 4.421 4.480 -0.000 0.000 0.257 66 M C 1.510 177.603 176.300 -0.345 0.000 1.071 66 M CA 0.658 55.683 55.300 -0.459 0.000 1.077 66 M CB -0.789 31.714 32.600 -0.161 0.000 1.423 66 M HN 0.221 nan 8.290 nan 0.000 0.508 67 V N -0.399 119.358 119.914 -0.262 0.000 3.432 67 V HA 0.041 4.161 4.120 -0.000 0.000 0.298 67 V C 1.717 177.709 176.094 -0.169 0.000 1.464 67 V CA 0.801 62.985 62.300 -0.194 0.000 1.046 67 V CB 0.282 32.021 31.823 -0.140 0.000 0.887 67 V HN 0.507 nan 8.190 nan 0.000 0.441 68 S N -0.655 114.931 115.700 -0.189 0.000 2.562 68 S HA 0.414 4.884 4.470 -0.000 0.000 0.221 68 S C 0.799 175.329 174.600 -0.117 0.000 0.975 68 S CA 0.524 58.661 58.200 -0.105 0.000 0.918 68 S CB 0.450 63.640 63.200 -0.017 0.000 0.772 68 S HN 0.693 nan 8.310 nan 0.000 0.531 69 G N 0.489 109.171 108.800 -0.197 0.000 2.619 69 G HA2 0.578 4.537 3.960 -0.000 0.000 0.305 69 G HA3 0.578 4.537 3.960 -0.000 0.000 0.305 69 G C -3.563 171.129 174.900 -0.346 0.000 1.330 69 G CA -1.284 43.690 45.100 -0.209 0.000 0.789 69 G HN 0.080 nan 8.290 nan 0.000 0.487 70 P HA 0.522 nan 4.420 nan 0.000 0.272 70 P C -0.477 176.337 177.300 -0.809 0.000 1.240 70 P CA -0.194 62.386 63.100 -0.867 0.000 0.791 70 P CB 0.954 31.845 31.700 -1.348 0.000 0.978 71 I N 0.790 121.000 120.570 -0.601 0.000 2.827 71 I HA 0.373 4.543 4.170 -0.000 0.000 0.298 71 I C -0.672 175.453 176.117 0.013 0.000 1.235 71 I CA -0.756 60.431 61.300 -0.189 0.000 1.021 71 I CB 2.199 40.037 38.000 -0.269 0.000 1.259 71 I HN 0.157 nan 8.210 nan 0.000 0.427 72 I N 3.876 124.559 120.570 0.188 0.000 2.406 72 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 72 I C -0.103 176.030 176.117 0.027 0.000 0.999 72 I CA -0.416 61.011 61.300 0.212 0.000 1.124 72 I CB 2.166 40.349 38.000 0.306 0.000 1.289 72 I HN 0.516 nan 8.210 nan 0.000 0.441 73 S N 7.348 123.076 115.700 0.046 0.000 2.442 73 S HA 0.794 5.264 4.470 -0.000 0.000 0.297 73 S C -0.675 174.049 174.600 0.207 0.000 1.131 73 S CA -0.640 57.512 58.200 -0.080 0.000 1.092 73 S CB 1.247 64.273 63.200 -0.289 0.000 0.998 73 S HN 0.459 nan 8.310 nan 0.000 0.478 74 I N 2.327 122.956 120.570 0.097 0.000 2.619 74 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 74 I C -1.049 174.967 176.117 -0.169 0.000 1.100 74 I CA -1.217 60.030 61.300 -0.087 0.000 1.043 74 I CB 2.377 40.154 38.000 -0.372 0.000 1.239 74 I HN 0.375 nan 8.210 nan 0.000 0.420 75 V N 6.116 125.818 119.914 -0.354 0.000 2.370 75 V HA 0.343 4.463 4.120 -0.000 0.000 0.279 75 V C -0.814 175.103 176.094 -0.294 0.000 1.029 75 V CA -0.394 61.731 62.300 -0.292 0.000 0.870 75 V CB 0.986 32.561 31.823 -0.413 0.000 0.984 75 V HN 0.442 nan 8.190 nan 0.000 0.451 76 Y N 3.023 123.300 120.300 -0.038 0.000 2.387 76 Y HA 0.531 5.081 4.550 -0.000 0.000 0.336 76 Y C 0.371 176.287 175.900 0.027 0.000 1.067 76 Y CA -0.434 57.664 58.100 -0.004 0.000 1.114 76 Y CB 1.834 40.272 38.460 -0.038 0.000 1.208 76 Y HN 0.615 nan 8.280 nan 0.000 0.458 77 E N 1.724 122.091 120.200 0.278 0.000 2.199 77 E HA 0.736 5.086 4.350 -0.000 0.000 0.269 77 E C -0.721 176.077 176.600 0.330 0.000 0.899 77 E CA -0.665 55.868 56.400 0.221 0.000 0.772 77 E CB 1.723 31.495 29.700 0.121 0.000 1.155 77 E HN 0.858 nan 8.360 nan 0.000 0.408 78 G N 1.416 110.407 108.800 0.317 0.000 2.325 78 G HA2 0.084 4.044 3.960 -0.000 0.000 0.297 78 G HA3 0.084 4.044 3.960 -0.000 0.000 0.297 78 G C -0.999 174.058 174.900 0.262 0.000 1.448 78 G CA -0.833 44.430 45.100 0.271 0.000 0.838 78 G HN 0.409 nan 8.290 nan 0.000 0.579 79 T N 1.121 115.737 114.554 0.103 0.000 2.822 79 T HA 0.301 4.651 4.350 -0.000 0.000 0.288 79 T C 0.808 175.635 174.700 0.210 0.000 0.991 79 T CA 1.996 64.157 62.100 0.101 0.000 1.176 79 T CB 0.414 69.289 68.868 0.012 0.000 0.951 79 T HN 1.221 nan 8.240 nan 0.000 0.526 80 D N 1.650 122.144 120.400 0.157 0.000 2.837 80 D HA -0.263 4.377 4.640 -0.000 0.000 0.230 80 D C 1.233 177.631 176.300 0.164 0.000 1.152 80 D CA 0.896 54.978 54.000 0.137 0.000 0.736 80 D CB -1.065 39.803 40.800 0.113 0.000 1.084 80 D HN 0.694 nan 8.370 nan 0.000 0.429 81 A N -0.224 122.715 122.820 0.198 0.000 1.917 81 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 81 A C 2.424 179.897 177.584 -0.185 0.000 1.182 81 A CA 1.741 53.758 52.037 -0.034 0.000 0.633 81 A CB -0.523 18.492 19.000 0.025 0.000 0.819 81 A HN 0.561 nan 8.150 nan 0.000 0.448 82 I N -1.151 119.385 120.570 -0.057 0.000 2.142 82 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 82 I C 2.855 178.930 176.117 -0.069 0.000 1.078 82 I CA 1.674 62.939 61.300 -0.058 0.000 1.343 82 I CB -0.349 37.647 38.000 -0.008 0.000 1.046 82 I HN 0.398 nan 8.210 nan 0.000 0.405 83 S N 0.341 116.022 115.700 -0.031 0.000 2.368 83 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 83 S C 2.104 176.684 174.600 -0.034 0.000 1.029 83 S CA 1.159 59.347 58.200 -0.020 0.000 0.988 83 S CB -0.041 63.165 63.200 0.009 0.000 0.838 83 S HN 0.214 nan 8.310 nan 0.000 0.462 84 K N 1.088 121.470 120.400 -0.031 0.000 2.057 84 K HA 0.075 4.395 4.320 -0.000 0.000 0.206 84 K C 2.031 178.550 176.600 -0.136 0.000 1.050 84 K CA 1.086 57.368 56.287 -0.008 0.000 0.935 84 K CB -0.601 32.022 32.500 0.205 0.000 0.715 84 K HN 0.474 nan 8.250 nan 0.000 0.439 85 I N 0.655 121.036 120.570 -0.314 0.000 2.353 85 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 85 I C 2.559 178.572 176.117 -0.173 0.000 1.119 85 I CA 0.607 61.706 61.300 -0.336 0.000 1.417 85 I CB -0.179 37.538 38.000 -0.473 0.000 1.078 85 I HN 0.111 nan 8.210 nan 0.000 0.421 86 R N 0.778 121.199 120.500 -0.132 0.000 2.103 86 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 86 R C 2.349 178.614 176.300 -0.058 0.000 1.142 86 R CA 1.545 57.594 56.100 -0.085 0.000 0.960 86 R CB -0.475 29.789 30.300 -0.061 0.000 0.858 86 R HN 0.198 nan 8.270 nan 0.000 0.439 87 R N 0.454 120.924 120.500 -0.050 0.000 2.066 87 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 87 R C 2.185 178.469 176.300 -0.027 0.000 1.131 87 R CA 0.935 57.020 56.100 -0.026 0.000 0.955 87 R CB -0.836 29.458 30.300 -0.009 0.000 0.851 87 R HN 0.078 nan 8.270 nan 0.000 0.432 88 L N 1.018 122.215 121.223 -0.044 0.000 2.042 88 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 88 L C 2.423 179.269 176.870 -0.040 0.000 1.076 88 L CA 1.961 56.776 54.840 -0.042 0.000 0.749 88 L CB -0.822 41.196 42.059 -0.069 0.000 0.893 88 L HN 0.377 nan 8.230 nan 0.000 0.432 89 Q N -0.765 119.005 119.800 -0.051 0.000 2.050 89 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 89 Q C 1.423 177.413 176.000 -0.018 0.000 0.980 89 Q CA 1.340 57.123 55.803 -0.033 0.000 0.840 89 Q CB -0.231 28.481 28.738 -0.043 0.000 0.898 89 Q HN 0.539 nan 8.270 nan 0.000 0.424 90 G N 1.241 110.030 108.800 -0.019 0.000 2.582 90 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.288 90 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.288 90 G C -0.198 174.700 174.900 -0.003 0.000 1.247 90 G CA 0.464 45.558 45.100 -0.009 0.000 0.972 90 G HN 0.879 nan 8.290 nan 0.000 0.557 91 N N -2.747 115.952 118.700 -0.001 0.000 3.243 91 N HA 0.578 5.318 4.740 -0.000 0.000 0.280 91 N C 0.411 175.920 175.510 -0.003 0.000 1.545 91 N CA -0.243 52.807 53.050 0.000 0.000 0.854 91 N CB 0.449 38.937 38.487 0.002 0.000 1.612 91 N HN 0.563 nan 8.380 nan 0.000 0.577 92 I N -0.330 120.237 120.570 -0.006 0.000 3.001 92 I HA 0.156 4.326 4.170 -0.000 0.000 0.268 92 I C 1.017 177.129 176.117 -0.008 0.000 1.267 92 I CA 0.713 62.007 61.300 -0.009 0.000 1.472 92 I CB -0.358 37.633 38.000 -0.017 0.000 1.089 92 I HN 0.552 nan 8.210 nan 0.000 0.468 93 L N -1.140 120.079 121.223 -0.006 0.000 2.616 93 L HA 0.167 4.507 4.340 -0.000 0.000 0.229 93 L C 0.224 177.092 176.870 -0.003 0.000 1.110 93 L CA 0.191 55.028 54.840 -0.005 0.000 0.884 93 L CB -0.253 41.804 42.059 -0.004 0.000 1.115 93 L HN -0.048 nan 8.230 nan 0.000 0.481 94 T N 1.352 115.904 114.554 -0.003 0.000 2.947 94 T HA 0.350 4.700 4.350 -0.000 0.000 0.337 94 T C -2.485 172.213 174.700 -0.002 0.000 1.139 94 T CA -1.393 60.706 62.100 -0.002 0.000 0.992 94 T CB 1.158 70.025 68.868 -0.001 0.000 1.043 94 T HN -0.207 nan 8.240 nan 0.000 0.498 95 P HA 0.345 nan 4.420 nan 0.000 0.269 95 P C 1.181 178.480 177.300 -0.002 0.000 1.209 95 P CA 0.721 63.819 63.100 -0.002 0.000 0.776 95 P CB 0.572 32.271 31.700 -0.002 0.000 0.876 96 G N 0.713 109.512 108.800 -0.002 0.000 2.279 96 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.223 96 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.223 96 G C 0.381 175.280 174.900 -0.003 0.000 1.015 96 G CA 0.321 45.419 45.100 -0.002 0.000 0.621 96 G HN 0.837 nan 8.290 nan 0.000 0.506 97 T N -0.942 113.609 114.554 -0.004 0.000 2.912 97 T HA 0.737 5.087 4.350 -0.000 0.000 0.280 97 T C 1.731 176.428 174.700 -0.006 0.000 0.989 97 T CA -0.130 61.966 62.100 -0.007 0.000 0.995 97 T CB 1.634 70.497 68.868 -0.007 0.000 1.077 97 T HN 0.231 nan 8.240 nan 0.000 0.531 98 I N 0.393 120.958 120.570 -0.009 0.000 2.127 98 I HA -0.165 4.005 4.170 -0.000 0.000 0.241 98 I C 3.122 179.239 176.117 0.000 0.000 1.075 98 I CA 1.424 62.721 61.300 -0.005 0.000 1.334 98 I CB -0.356 37.639 38.000 -0.007 0.000 1.040 98 I HN 0.656 nan 8.210 nan 0.000 0.405 99 R N 0.554 121.055 120.500 0.001 0.000 2.115 99 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 99 R C 2.400 178.699 176.300 -0.001 0.000 1.111 99 R CA 1.256 57.359 56.100 0.004 0.000 0.976 99 R CB -0.593 29.710 30.300 0.006 0.000 0.870 99 R HN 0.481 nan 8.270 nan 0.000 0.445 100 G N 0.910 109.709 108.800 -0.002 0.000 2.408 100 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 100 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 100 G C 0.843 175.741 174.900 -0.003 0.000 1.150 100 G CA 0.819 45.917 45.100 -0.003 0.000 0.776 100 G HN 0.219 nan 8.290 nan 0.000 0.542 101 D N -0.137 120.261 120.400 -0.003 0.000 2.277 101 D HA 0.098 4.738 4.640 -0.000 0.000 0.209 101 D C 2.288 178.587 176.300 -0.002 0.000 0.970 101 D CA 0.449 54.447 54.000 -0.003 0.000 0.874 101 D CB 0.309 41.107 40.800 -0.003 0.000 0.982 101 D HN 0.354 nan 8.370 nan 0.000 0.504 102 L N -0.638 120.584 121.223 -0.000 0.000 2.781 102 L HA 0.429 4.769 4.340 -0.000 0.000 0.245 102 L C 0.668 177.541 176.870 0.004 0.000 1.118 102 L CA -0.169 54.672 54.840 0.002 0.000 0.918 102 L CB 0.669 42.730 42.059 0.003 0.000 1.246 102 L HN -0.172 nan 8.230 nan 0.000 0.526 103 A N 0.041 122.862 122.820 0.001 0.000 2.384 103 A HA 0.696 5.016 4.320 -0.000 0.000 0.312 103 A C -0.358 177.219 177.584 -0.011 0.000 1.113 103 A CA -0.266 51.770 52.037 -0.002 0.000 0.779 103 A CB 1.343 20.345 19.000 0.003 0.000 1.307 103 A HN 0.054 nan 8.150 nan 0.000 0.436 104 N N -0.242 118.445 118.700 -0.021 0.000 2.361 104 N HA 0.177 4.916 4.740 -0.000 0.000 0.253 104 N C -1.550 173.935 175.510 -0.042 0.000 1.413 104 N CA 0.018 53.052 53.050 -0.026 0.000 0.821 104 N CB 0.499 38.974 38.487 -0.021 0.000 1.380 104 N HN 0.750 nan 8.380 nan 0.000 0.493 105 D N -0.561 119.805 120.400 -0.057 0.000 2.645 105 D HA 0.222 4.862 4.640 -0.000 0.000 0.228 105 D C 1.308 177.552 176.300 -0.094 0.000 1.148 105 D CA -0.684 53.266 54.000 -0.084 0.000 0.860 105 D CB 1.180 41.909 40.800 -0.118 0.000 1.548 105 D HN -0.032 nan 8.370 nan 0.000 0.460 106 I N 0.745 121.250 120.570 -0.107 0.000 3.251 106 I HA 0.284 4.454 4.170 -0.000 0.000 0.277 106 I C 0.993 177.009 176.117 -0.170 0.000 1.268 106 I CA 1.009 62.238 61.300 -0.118 0.000 1.449 106 I CB -1.017 36.915 38.000 -0.114 0.000 1.083 106 I HN 0.429 nan 8.210 nan 0.000 0.464 107 G N 1.173 109.847 108.800 -0.211 0.000 2.692 107 G HA2 0.045 4.005 3.960 -0.000 0.000 0.209 107 G HA3 0.045 4.005 3.960 -0.000 0.000 0.209 107 G C 0.377 175.062 174.900 -0.359 0.000 1.166 107 G CA -0.262 44.663 45.100 -0.292 0.000 0.844 107 G HN 0.486 nan 8.290 nan 0.000 0.596 108 E N 1.897 121.841 120.200 -0.426 0.000 1.861 108 E HA 0.166 4.516 4.350 -0.000 0.000 0.263 108 E C -0.316 176.229 176.600 -0.092 0.000 1.137 108 E CA -0.275 55.885 56.400 -0.399 0.000 0.944 108 E CB 0.319 29.762 29.700 -0.429 0.000 1.092 108 E HN 0.535 nan 8.360 nan 0.000 0.420 109 N N 3.872 122.584 118.700 0.020 0.000 2.305 109 N HA 0.103 4.843 4.740 -0.000 0.000 0.248 109 N C 0.572 176.138 175.510 0.092 0.000 1.290 109 N CA -0.308 52.766 53.050 0.040 0.000 0.873 109 N CB 0.136 38.633 38.487 0.017 0.000 1.261 109 N HN 0.478 nan 8.380 nan 0.000 0.504 110 L N -1.653 119.660 121.223 0.150 0.000 3.121 110 L HA -0.231 4.108 4.340 -0.000 0.000 0.404 110 L C -0.079 176.866 176.870 0.125 0.000 0.695 110 L CA 1.548 56.468 54.840 0.133 0.000 3.096 110 L CB -1.009 41.095 42.059 0.074 0.000 0.683 110 L HN 0.430 nan 8.230 nan 0.000 0.743 111 I N -1.200 119.446 120.570 0.126 0.000 2.752 111 I HA 0.438 4.608 4.170 -0.000 0.000 0.295 111 I C -0.914 175.303 176.117 0.168 0.000 1.219 111 I CA -0.619 60.752 61.300 0.118 0.000 1.030 111 I CB 2.048 40.089 38.000 0.067 0.000 1.259 111 I HN 0.162 nan 8.210 nan 0.000 0.423 112 H N 6.201 125.320 119.070 0.082 0.000 2.469 112 H HA 0.854 5.410 4.556 -0.000 0.000 0.342 112 H C -1.303 174.081 175.328 0.093 0.000 1.115 112 H CA -0.233 55.886 56.048 0.118 0.000 1.204 112 H CB 1.853 31.708 29.762 0.155 0.000 1.492 112 H HN 0.713 nan 8.280 nan 0.000 0.499 113 A N 3.391 125.864 122.820 -0.578 0.000 2.393 113 A HA 0.494 4.814 4.320 -0.000 0.000 0.306 113 A C -0.551 176.729 177.584 -0.507 0.000 1.050 113 A CA -0.805 51.014 52.037 -0.363 0.000 0.724 113 A CB 1.200 20.094 19.000 -0.176 0.000 1.248 113 A HN 0.778 nan 8.150 nan 0.000 0.424 114 S N 1.184 116.793 115.700 -0.150 0.000 2.558 114 S HA 0.168 4.637 4.470 -0.000 0.000 0.288 114 S C 0.485 175.059 174.600 -0.042 0.000 1.318 114 S CA 0.600 58.797 58.200 -0.006 0.000 1.056 114 S CB 0.490 63.741 63.200 0.086 0.000 0.853 114 S HN 0.799 nan 8.310 nan 0.000 0.505 115 D N -0.644 119.760 120.400 0.005 0.000 2.402 115 D HA 0.160 4.800 4.640 -0.000 0.000 0.216 115 D C 0.164 176.476 176.300 0.020 0.000 1.128 115 D CA -0.243 53.761 54.000 0.006 0.000 0.833 115 D CB -0.109 40.710 40.800 0.031 0.000 0.971 115 D HN 0.427 nan 8.370 nan 0.000 0.503 116 S N -1.487 114.229 115.700 0.026 0.000 2.597 116 S HA 0.164 4.634 4.470 -0.000 0.000 0.274 116 S C 0.374 174.994 174.600 0.032 0.000 1.132 116 S CA -0.841 57.375 58.200 0.027 0.000 0.835 116 S CB 0.886 64.104 63.200 0.030 0.000 1.092 116 S HN -0.079 nan 8.310 nan 0.000 0.457 117 E N 0.820 121.037 120.200 0.029 0.000 2.153 117 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 117 E C 0.568 177.189 176.600 0.035 0.000 0.988 117 E CA 1.399 57.819 56.400 0.032 0.000 0.811 117 E CB -0.242 29.475 29.700 0.028 0.000 0.746 117 E HN 0.631 nan 8.360 nan 0.000 0.466 118 D N 0.860 121.278 120.400 0.031 0.000 2.097 118 D HA -0.114 4.526 4.640 -0.000 0.000 0.195 118 D C 2.275 178.596 176.300 0.035 0.000 0.989 118 D CA 1.788 55.805 54.000 0.029 0.000 0.827 118 D CB -0.230 40.583 40.800 0.022 0.000 0.966 118 D HN 0.143 nan 8.370 nan 0.000 0.456 119 S N 0.332 116.056 115.700 0.041 0.000 2.428 119 S HA 0.022 4.492 4.470 -0.000 0.000 0.230 119 S C 2.094 176.737 174.600 0.073 0.000 1.014 119 S CA 0.876 59.105 58.200 0.048 0.000 0.957 119 S CB -0.162 63.075 63.200 0.061 0.000 0.784 119 S HN 0.264 nan 8.310 nan 0.000 0.499 120 A N 2.061 124.926 122.820 0.074 0.000 1.855 120 A HA 0.056 4.376 4.320 -0.000 0.000 0.215 120 A C 2.399 180.042 177.584 0.099 0.000 1.191 120 A CA 1.628 53.721 52.037 0.093 0.000 0.613 120 A CB -1.198 17.844 19.000 0.070 0.000 0.829 120 A HN 0.398 nan 8.150 nan 0.000 0.442 121 V N 0.792 120.750 119.914 0.073 0.000 2.287 121 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 121 V C 2.431 178.573 176.094 0.079 0.000 1.053 121 V CA 2.601 64.943 62.300 0.070 0.000 1.027 121 V CB -0.890 30.962 31.823 0.049 0.000 0.646 121 V HN 0.716 nan 8.190 nan 0.000 0.447 122 D N -0.034 120.403 120.400 0.062 0.000 2.097 122 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 122 D C 2.162 178.503 176.300 0.068 0.000 0.984 122 D CA 1.597 55.624 54.000 0.044 0.000 0.826 122 D CB -0.133 40.676 40.800 0.015 0.000 0.973 122 D HN 0.561 nan 8.370 nan 0.000 0.460 123 E N -0.365 119.898 120.200 0.106 0.000 2.110 123 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 123 E C 2.352 179.180 176.600 0.381 0.000 0.988 123 E CA 0.576 57.111 56.400 0.225 0.000 0.804 123 E CB -0.027 29.823 29.700 0.250 0.000 0.745 123 E HN 0.415 nan 8.360 nan 0.000 0.458 124 I N 1.115 121.863 120.570 0.297 0.000 2.315 124 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 124 I C 2.594 178.919 176.117 0.347 0.000 1.117 124 I CA 1.220 62.736 61.300 0.359 0.000 1.404 124 I CB -0.172 37.954 38.000 0.210 0.000 1.071 124 I HN 0.119 nan 8.210 nan 0.000 0.419 125 S N 0.652 116.472 115.700 0.199 0.000 2.436 125 S HA -0.030 4.440 4.470 -0.000 0.000 0.228 125 S C 1.972 176.612 174.600 0.066 0.000 1.014 125 S CA 0.497 58.776 58.200 0.133 0.000 0.950 125 S CB -0.569 62.674 63.200 0.072 0.000 0.784 125 S HN 0.392 nan 8.310 nan 0.000 0.504 126 I N -0.398 120.178 120.570 0.009 0.000 2.179 126 I HA -0.114 4.056 4.170 -0.000 0.000 0.242 126 I C 2.141 178.041 176.117 -0.361 0.000 1.088 126 I CA 1.514 62.675 61.300 -0.232 0.000 1.357 126 I CB -0.304 37.473 38.000 -0.371 0.000 1.051 126 I HN 0.386 nan 8.210 nan 0.000 0.409 127 W N -0.557 120.754 121.300 0.019 0.000 2.812 127 W HA 0.128 4.788 4.660 0.000 0.000 0.263 127 W C 0.188 176.474 176.519 -0.389 0.000 1.284 127 W CA -0.194 57.053 57.345 -0.164 0.000 1.430 127 W CB 0.182 29.541 29.460 -0.169 0.000 1.088 127 W HN -0.154 nan 8.180 nan 0.000 0.623 128 F N 1.012 121.138 119.950 0.292 0.000 2.824 128 F HA 0.372 4.898 4.527 -0.000 0.000 0.375 128 F C -2.486 173.386 175.800 0.119 0.000 1.190 128 F CA -2.076 56.044 58.000 0.200 0.000 1.180 128 F CB 0.435 39.540 39.000 0.174 0.000 1.477 128 F HN -0.376 nan 8.300 nan 0.000 0.542 129 P HA 0.000 nan 4.420 nan 0.000 0.216 129 P CA 0.000 63.182 63.100 0.137 0.000 0.800 129 P CB 0.000 31.744 31.700 0.074 0.000 0.726