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 2b8q_1_F DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN 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 0.000 174.924 174.900 0.041 0.000 0.946 0 G CA 0.000 45.117 45.100 0.029 0.000 0.502 1 L N 1.357 122.603 121.223 0.038 0.000 2.529 1 L HA 0.425 4.765 4.340 -0.000 0.000 0.287 1 L C 0.233 177.140 176.870 0.061 0.000 1.241 1 L CA 1.089 55.960 54.840 0.051 0.000 0.857 1 L CB 0.554 42.636 42.059 0.039 0.000 1.113 1 L HN 0.369 nan 8.230 nan 0.000 0.504 2 Q N 3.533 123.384 119.800 0.085 0.000 2.534 2 Q HA 0.559 4.899 4.340 -0.000 0.000 0.290 2 Q C -1.314 174.739 176.000 0.088 0.000 0.991 2 Q CA -1.052 54.798 55.803 0.078 0.000 0.783 2 Q CB 2.354 31.139 28.738 0.078 0.000 1.470 2 Q HN 0.569 nan 8.270 nan 0.000 0.406 3 R N 0.101 120.641 120.500 0.066 0.000 2.686 3 R HA 0.726 5.066 4.340 -0.000 0.000 0.283 3 R C -1.094 175.238 176.300 0.054 0.000 0.978 3 R CA -0.536 55.600 56.100 0.061 0.000 0.897 3 R CB 2.494 32.816 30.300 0.036 0.000 1.192 3 R HN 0.559 nan 8.270 nan 0.000 0.457 4 T N 1.490 116.079 114.554 0.060 0.000 2.868 4 T HA 0.461 4.810 4.350 -0.000 0.000 0.306 4 T C -1.785 172.966 174.700 0.086 0.000 1.224 4 T CA -0.649 61.486 62.100 0.057 0.000 1.012 4 T CB 1.513 70.386 68.868 0.008 0.000 1.221 4 T HN 0.356 nan 8.240 nan 0.000 0.499 5 L N 3.962 125.253 121.223 0.113 0.000 2.295 5 L HA 0.854 5.194 4.340 -0.000 0.000 0.285 5 L C -1.162 175.791 176.870 0.139 0.000 1.035 5 L CA -0.267 54.667 54.840 0.157 0.000 0.806 5 L CB 1.285 43.508 42.059 0.272 0.000 1.214 5 L HN 0.479 nan 8.230 nan 0.000 0.426 6 V N 6.092 126.078 119.914 0.120 0.000 2.656 6 V HA 0.497 4.617 4.120 -0.000 0.000 0.307 6 V C -0.450 175.662 176.094 0.029 0.000 1.051 6 V CA -0.605 61.762 62.300 0.112 0.000 0.893 6 V CB 1.994 33.959 31.823 0.237 0.000 0.999 6 V HN 0.583 nan 8.190 nan 0.000 0.426 7 L N 5.141 126.380 121.223 0.027 0.000 2.349 7 L HA 0.556 4.896 4.340 -0.000 0.000 0.278 7 L C -1.080 175.794 176.870 0.007 0.000 0.996 7 L CA -0.657 54.115 54.840 -0.114 0.000 0.825 7 L CB 1.959 43.838 42.059 -0.301 0.000 1.243 7 L HN 0.458 nan 8.230 nan 0.000 0.412 8 I N 4.136 124.728 120.570 0.038 0.000 2.322 8 I HA 0.146 4.316 4.170 -0.000 0.000 0.292 8 I C 0.505 176.708 176.117 0.143 0.000 1.060 8 I CA 0.015 61.372 61.300 0.095 0.000 1.309 8 I CB 0.604 38.659 38.000 0.091 0.000 1.415 8 I HN 0.411 nan 8.210 nan 0.000 0.492 9 K N 7.617 128.090 120.400 0.122 0.000 2.219 9 K HA 0.193 4.513 4.320 -0.000 0.000 0.258 9 K C -1.529 175.163 176.600 0.154 0.000 1.008 9 K CA -1.225 55.117 56.287 0.091 0.000 0.928 9 K CB 0.107 32.709 32.500 0.168 0.000 0.983 9 K HN 0.213 nan 8.250 nan 0.000 0.484 10 P HA -0.279 nan 4.420 nan 0.000 0.218 10 P C 0.653 178.071 177.300 0.196 0.000 1.154 10 P CA 1.645 64.732 63.100 -0.022 0.000 0.872 10 P CB 0.032 31.471 31.700 -0.435 0.000 0.790 11 D N -0.509 120.070 120.400 0.299 0.000 2.265 11 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 11 D C 1.681 178.102 176.300 0.202 0.000 0.977 11 D CA 1.531 55.719 54.000 0.314 0.000 0.871 11 D CB -0.915 40.108 40.800 0.373 0.000 0.925 11 D HN 0.161 nan 8.370 nan 0.000 0.485 12 A N 0.047 122.976 122.820 0.181 0.000 1.929 12 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 12 A C 1.996 179.576 177.584 -0.006 0.000 1.176 12 A CA 0.673 52.739 52.037 0.048 0.000 0.628 12 A CB -0.920 18.062 19.000 -0.028 0.000 0.816 12 A HN 0.182 nan 8.150 nan 0.000 0.444 13 F N -0.078 119.910 119.950 0.063 0.000 2.163 13 F HA -0.063 4.464 4.527 -0.000 0.000 0.297 13 F C 2.410 178.245 175.800 0.058 0.000 1.094 13 F CA 1.537 59.577 58.000 0.067 0.000 1.290 13 F CB -0.181 38.865 39.000 0.078 0.000 1.017 13 F HN 0.291 nan 8.300 nan 0.000 0.483 14 E N 0.645 120.992 120.200 0.245 0.000 2.051 14 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 14 E C 1.756 178.420 176.600 0.106 0.000 0.991 14 E CA 1.056 57.550 56.400 0.158 0.000 0.799 14 E CB -0.017 29.769 29.700 0.145 0.000 0.748 14 E HN 0.364 nan 8.360 nan 0.000 0.449 15 R N 0.031 120.585 120.500 0.089 0.000 2.335 15 R HA 0.125 4.465 4.340 -0.000 0.000 0.223 15 R C 0.207 176.524 176.300 0.029 0.000 0.940 15 R CA 0.229 56.361 56.100 0.053 0.000 1.086 15 R CB 0.296 30.624 30.300 0.046 0.000 1.073 15 R HN -0.062 nan 8.270 nan 0.000 0.504 16 S N 0.799 116.516 115.700 0.028 0.000 3.550 16 S HA -0.136 4.334 4.470 -0.000 0.000 0.372 16 S C 0.385 174.960 174.600 -0.041 0.000 0.966 16 S CA 0.441 58.636 58.200 -0.008 0.000 1.229 16 S CB -1.094 62.111 63.200 0.008 0.000 0.917 16 S HN 0.432 nan 8.310 nan 0.000 0.496 17 L N -0.504 120.677 121.223 -0.069 0.000 2.959 17 L HA 0.162 4.502 4.340 -0.000 0.000 0.259 17 L C 1.777 178.577 176.870 -0.117 0.000 1.185 17 L CA -0.106 54.693 54.840 -0.068 0.000 0.998 17 L CB 0.300 42.338 42.059 -0.034 0.000 1.337 17 L HN 0.342 nan 8.230 nan 0.000 0.555 18 V N 0.683 120.469 119.914 -0.214 0.000 2.255 18 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 18 V C 2.738 178.753 176.094 -0.132 0.000 1.051 18 V CA 2.272 64.409 62.300 -0.271 0.000 1.018 18 V CB -0.670 30.861 31.823 -0.487 0.000 0.641 18 V HN 0.561 nan 8.190 nan 0.000 0.445 19 A N -0.002 122.759 122.820 -0.098 0.000 1.933 19 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 19 A C 2.190 179.756 177.584 -0.031 0.000 1.175 19 A CA 2.008 54.016 52.037 -0.048 0.000 0.628 19 A CB -0.526 18.451 19.000 -0.038 0.000 0.814 19 A HN 0.619 nan 8.150 nan 0.000 0.444 20 E N 0.483 120.661 120.200 -0.037 0.000 2.058 20 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 20 E C 1.676 178.264 176.600 -0.021 0.000 0.997 20 E CA 1.800 58.185 56.400 -0.025 0.000 0.801 20 E CB -0.408 29.277 29.700 -0.025 0.000 0.746 20 E HN 0.636 nan 8.360 nan 0.000 0.450 21 I N -0.167 120.387 120.570 -0.027 0.000 2.163 21 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 21 I C 2.600 178.714 176.117 -0.005 0.000 1.081 21 I CA 1.297 62.586 61.300 -0.019 0.000 1.353 21 I CB -0.278 37.710 38.000 -0.019 0.000 1.054 21 I HN 0.213 nan 8.210 nan 0.000 0.407 22 M N 0.310 119.918 119.600 0.014 0.000 2.213 22 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 22 M C 2.312 178.635 176.300 0.039 0.000 1.062 22 M CA 1.863 57.201 55.300 0.063 0.000 1.105 22 M CB -0.767 31.885 32.600 0.086 0.000 1.385 22 M HN 0.388 nan 8.290 nan 0.000 0.417 23 G N 0.331 109.140 108.800 0.015 0.000 2.422 23 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 23 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 23 G C 1.633 176.534 174.900 0.002 0.000 1.146 23 G CA 0.562 45.668 45.100 0.011 0.000 0.769 23 G HN 0.411 nan 8.290 nan 0.000 0.547 24 R N -0.213 120.280 120.500 -0.010 0.000 2.092 24 R HA 0.113 4.453 4.340 -0.000 0.000 0.231 24 R C 2.509 178.797 176.300 -0.020 0.000 1.119 24 R CA 0.854 56.945 56.100 -0.015 0.000 0.970 24 R CB -0.314 29.973 30.300 -0.022 0.000 0.864 24 R HN 0.386 nan 8.270 nan 0.000 0.440 25 I N 0.591 121.122 120.570 -0.065 0.000 2.286 25 I HA -0.219 3.950 4.170 -0.000 0.000 0.245 25 I C 2.605 178.713 176.117 -0.014 0.000 1.104 25 I CA 1.170 62.387 61.300 -0.138 0.000 1.397 25 I CB -0.280 37.446 38.000 -0.457 0.000 1.072 25 I HN 0.250 nan 8.210 nan 0.000 0.417 26 E N 1.721 121.924 120.200 0.005 0.000 2.077 26 E HA -0.246 4.103 4.350 -0.000 0.000 0.193 26 E C 2.050 178.668 176.600 0.030 0.000 0.989 26 E CA 1.298 57.731 56.400 0.054 0.000 0.800 26 E CB 0.097 29.837 29.700 0.066 0.000 0.746 26 E HN 0.353 nan 8.360 nan 0.000 0.452 27 K N 0.233 120.643 120.400 0.017 0.000 2.362 27 K HA -0.108 4.212 4.320 -0.000 0.000 0.200 27 K C 1.741 178.336 176.600 -0.009 0.000 1.046 27 K CA 0.745 57.033 56.287 0.002 0.000 0.952 27 K CB 0.025 32.525 32.500 0.001 0.000 0.753 27 K HN -0.043 nan 8.250 nan 0.000 0.466 28 K N 1.005 121.417 120.400 0.021 0.000 2.469 28 K HA 0.013 4.333 4.320 -0.000 0.000 0.201 28 K C -0.227 176.248 176.600 -0.208 0.000 1.028 28 K CA 0.120 56.405 56.287 -0.003 0.000 1.170 28 K CB -0.173 32.431 32.500 0.174 0.000 0.874 28 K HN 0.129 nan 8.250 nan 0.000 0.507 29 N N -0.270 118.337 118.700 -0.154 0.000 2.776 29 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 29 N C -1.174 174.143 175.510 -0.322 0.000 1.112 29 N CA -0.042 52.873 53.050 -0.225 0.000 0.733 29 N CB -0.787 37.546 38.487 -0.258 0.000 1.097 29 N HN 0.073 nan 8.380 nan 0.000 0.558 30 F N 1.204 121.128 119.950 -0.044 0.000 2.385 30 F HA 0.399 4.925 4.527 -0.000 0.000 0.336 30 F C 0.960 176.815 175.800 0.090 0.000 1.100 30 F CA -0.150 57.842 58.000 -0.015 0.000 1.116 30 F CB 0.873 39.793 39.000 -0.134 0.000 1.166 30 F HN -0.246 nan 8.300 nan 0.000 0.511 31 K N 3.471 124.054 120.400 0.305 0.000 2.118 31 K HA 0.484 4.804 4.320 -0.000 0.000 0.254 31 K C -0.495 176.273 176.600 0.281 0.000 0.961 31 K CA -0.599 55.834 56.287 0.244 0.000 0.876 31 K CB 2.077 34.647 32.500 0.117 0.000 1.077 31 K HN 0.571 nan 8.250 nan 0.000 0.440 32 I N 2.566 123.223 120.570 0.145 0.000 2.363 32 I HA -0.049 4.121 4.170 -0.000 0.000 0.292 32 I C 1.397 177.472 176.117 -0.071 0.000 1.075 32 I CA -0.168 61.097 61.300 -0.058 0.000 1.333 32 I CB 0.764 38.718 38.000 -0.077 0.000 1.415 32 I HN 0.274 nan 8.210 nan 0.000 0.502 33 V N 4.509 124.346 119.914 -0.129 0.000 2.426 33 V HA 0.023 4.143 4.120 -0.000 0.000 0.242 33 V C 0.780 176.764 176.094 -0.184 0.000 1.036 33 V CA 1.181 63.409 62.300 -0.121 0.000 1.044 33 V CB 0.289 32.041 31.823 -0.118 0.000 0.688 33 V HN 0.724 nan 8.190 nan 0.000 0.462 34 S N -0.378 115.132 115.700 -0.316 0.000 2.541 34 S HA 0.739 5.209 4.470 -0.000 0.000 0.271 34 S C -0.866 173.572 174.600 -0.269 0.000 1.133 34 S CA -0.387 57.589 58.200 -0.372 0.000 0.876 34 S CB 2.398 65.109 63.200 -0.816 0.000 1.105 34 S HN 0.308 nan 8.310 nan 0.000 0.470 35 M N 2.635 122.281 119.600 0.076 0.000 2.371 35 M HA 0.548 5.027 4.480 -0.000 0.000 0.287 35 M C -2.323 174.168 176.300 0.318 0.000 1.149 35 M CA -0.350 55.090 55.300 0.234 0.000 0.929 35 M CB 1.702 34.341 32.600 0.066 0.000 1.683 35 M HN 0.565 nan 8.290 nan 0.000 0.470 36 K N 3.397 123.969 120.400 0.287 0.000 2.513 36 K HA 0.462 4.782 4.320 -0.000 0.000 0.251 36 K C -1.948 174.625 176.600 -0.046 0.000 0.939 36 K CA -0.567 55.716 56.287 -0.007 0.000 0.793 36 K CB 2.795 35.150 32.500 -0.241 0.000 1.241 36 K HN 0.591 nan 8.250 nan 0.000 0.431 37 F N 2.708 122.482 119.950 -0.293 0.000 2.415 37 F HA 0.491 5.018 4.527 -0.000 0.000 0.348 37 F C -1.463 174.115 175.800 -0.370 0.000 1.119 37 F CA -0.616 57.284 58.000 -0.166 0.000 1.069 37 F CB 0.688 39.650 39.000 -0.064 0.000 1.124 37 F HN 0.450 nan 8.300 nan 0.000 0.472 38 W N 5.367 126.116 121.300 -0.920 0.000 2.411 38 W HA 0.354 5.013 4.660 -0.000 0.000 0.317 38 W C 1.073 176.927 176.519 -1.109 0.000 1.030 38 W CA -0.616 56.281 57.345 -0.746 0.000 1.239 38 W CB 1.499 30.735 29.460 -0.373 0.000 1.304 38 W HN 0.639 nan 8.180 nan 0.000 0.437 39 S N 1.381 116.694 115.700 -0.644 0.000 2.382 39 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 39 S C 0.607 175.039 174.600 -0.280 0.000 1.027 39 S CA 0.979 58.929 58.200 -0.416 0.000 0.991 39 S CB 0.078 63.229 63.200 -0.082 0.000 0.823 39 S HN 0.481 nan 8.310 nan 0.000 0.469 40 K N 0.627 120.936 120.400 -0.152 0.000 2.695 40 K HA 0.551 4.871 4.320 -0.000 0.000 0.255 40 K C -1.173 175.404 176.600 -0.038 0.000 1.016 40 K CA -0.377 55.843 56.287 -0.111 0.000 0.928 40 K CB 1.478 33.929 32.500 -0.081 0.000 1.235 40 K HN 0.268 nan 8.250 nan 0.000 0.467 41 A N 4.798 127.555 122.820 -0.104 0.000 2.511 41 A HA 0.308 4.628 4.320 -0.000 0.000 0.242 41 A C -2.291 175.192 177.584 -0.167 0.000 1.069 41 A CA -0.843 51.078 52.037 -0.194 0.000 0.763 41 A CB -0.351 18.464 19.000 -0.308 0.000 1.001 41 A HN 0.474 nan 8.150 nan 0.000 0.498 42 P HA 0.099 nan 4.420 nan 0.000 0.267 42 P C 0.914 178.109 177.300 -0.175 0.000 1.209 42 P CA -0.155 62.859 63.100 -0.142 0.000 0.763 42 P CB 0.517 32.133 31.700 -0.140 0.000 0.816 43 R N 4.190 124.622 120.500 -0.114 0.000 2.119 43 R HA -0.277 4.063 4.340 -0.000 0.000 0.246 43 R C 2.002 178.239 176.300 -0.105 0.000 1.146 43 R CA 1.883 57.925 56.100 -0.097 0.000 0.962 43 R CB -0.463 29.802 30.300 -0.058 0.000 0.863 43 R HN 0.589 nan 8.270 nan 0.000 0.442 44 N N 0.455 119.088 118.700 -0.112 0.000 2.021 44 N HA -0.237 4.503 4.740 -0.000 0.000 0.198 44 N C 1.676 177.071 175.510 -0.193 0.000 1.041 44 N CA 1.758 54.738 53.050 -0.117 0.000 0.862 44 N CB -0.080 38.337 38.487 -0.116 0.000 1.048 44 N HN 0.091 nan 8.380 nan 0.000 0.427 45 L N 1.491 122.507 121.223 -0.345 0.000 2.042 45 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 45 L C 2.440 179.028 176.870 -0.470 0.000 1.076 45 L CA 1.017 55.486 54.840 -0.618 0.000 0.749 45 L CB -0.847 40.560 42.059 -1.086 0.000 0.893 45 L HN 0.324 nan 8.230 nan 0.000 0.432 46 I N -0.426 119.994 120.570 -0.250 0.000 2.286 46 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 46 I C 2.430 178.610 176.117 0.104 0.000 1.115 46 I CA 1.284 62.579 61.300 -0.008 0.000 1.392 46 I CB -0.995 37.001 38.000 -0.006 0.000 1.065 46 I HN 0.448 nan 8.210 nan 0.000 0.418 47 E N 0.251 120.491 120.200 0.066 0.000 2.072 47 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 47 E C 2.142 178.875 176.600 0.222 0.000 0.985 47 E CA 0.851 57.395 56.400 0.240 0.000 0.801 47 E CB -0.110 29.725 29.700 0.225 0.000 0.750 47 E HN 0.593 nan 8.360 nan 0.000 0.452 48 Q N 0.130 119.958 119.800 0.047 0.000 1.993 48 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 48 Q C 2.197 178.221 176.000 0.038 0.000 0.984 48 Q CA 1.762 57.564 55.803 -0.002 0.000 0.837 48 Q CB -0.422 28.240 28.738 -0.127 0.000 0.902 48 Q HN 0.384 nan 8.270 nan 0.000 0.423 49 H N -0.328 118.679 119.070 -0.105 0.000 2.292 49 H HA -0.209 4.347 4.556 -0.000 0.000 0.292 49 H C 0.521 175.787 175.328 -0.103 0.000 1.100 49 H CA 1.951 57.929 56.048 -0.117 0.000 1.238 49 H CB -0.123 29.575 29.762 -0.107 0.000 1.355 49 H HN 0.274 nan 8.280 nan 0.000 0.484 50 Y N 0.945 121.406 120.300 0.268 0.000 2.718 50 Y HA 0.077 4.627 4.550 -0.000 0.000 0.322 50 Y C 1.755 177.947 175.900 0.487 0.000 1.122 50 Y CA -0.298 58.020 58.100 0.364 0.000 1.348 50 Y CB 0.144 38.777 38.460 0.287 0.000 1.174 50 Y HN 0.355 nan 8.280 nan 0.000 0.523 51 K N -0.498 120.119 120.400 0.361 0.000 2.044 51 K HA -0.275 4.045 4.320 -0.000 0.000 0.210 51 K C 1.315 177.975 176.600 0.101 0.000 1.049 51 K CA 2.167 58.572 56.287 0.195 0.000 0.927 51 K CB -0.178 32.362 32.500 0.067 0.000 0.713 51 K HN 0.172 nan 8.250 nan 0.000 0.443 52 E N 0.669 120.919 120.200 0.083 0.000 2.130 52 E HA -0.164 4.185 4.350 -0.000 0.000 0.196 52 E C 1.746 178.254 176.600 -0.154 0.000 0.998 52 E CA 1.434 57.780 56.400 -0.091 0.000 0.806 52 E CB -0.159 29.421 29.700 -0.201 0.000 0.738 52 E HN 0.518 nan 8.360 nan 0.000 0.459 53 H N -0.777 118.388 119.070 0.158 0.000 2.547 53 H HA 0.087 4.643 4.556 -0.000 0.000 0.266 53 H C 1.977 177.251 175.328 -0.090 0.000 0.988 53 H CA 0.883 57.012 56.048 0.134 0.000 1.147 53 H CB 0.027 30.022 29.762 0.388 0.000 1.365 53 H HN 0.192 nan 8.280 nan 0.000 0.589 54 S N 1.178 116.681 115.700 -0.329 0.000 2.407 54 S HA -0.217 4.253 4.470 -0.000 0.000 0.235 54 S C 1.739 175.957 174.600 -0.637 0.000 1.036 54 S CA 1.539 59.073 58.200 -1.111 0.000 1.013 54 S CB -0.023 62.733 63.200 -0.740 0.000 0.820 54 S HN 0.264 nan 8.310 nan 0.000 0.476 55 E N 0.671 120.676 120.200 -0.325 0.000 2.400 55 E HA 0.230 4.580 4.350 -0.000 0.000 0.195 55 E C 0.629 177.121 176.600 -0.181 0.000 1.012 55 E CA 0.103 56.374 56.400 -0.216 0.000 0.875 55 E CB 0.018 29.626 29.700 -0.153 0.000 0.859 55 E HN 0.533 nan 8.360 nan 0.000 0.498 56 Q N -0.138 119.527 119.800 -0.225 0.000 2.492 56 Q HA 0.057 4.397 4.340 -0.000 0.000 0.238 56 Q C 1.451 177.264 176.000 -0.312 0.000 1.045 56 Q CA 0.444 56.050 55.803 -0.329 0.000 0.934 56 Q CB 1.051 29.370 28.738 -0.699 0.000 1.276 56 Q HN 0.207 nan 8.270 nan 0.000 0.521 57 S N 0.564 116.116 115.700 -0.246 0.000 2.368 57 S HA -0.202 4.267 4.470 -0.000 0.000 0.224 57 S C 1.697 176.267 174.600 -0.050 0.000 1.029 57 S CA 1.636 59.780 58.200 -0.092 0.000 0.988 57 S CB -0.652 62.548 63.200 -0.000 0.000 0.838 57 S HN 0.683 nan 8.310 nan 0.000 0.462 58 Y N 0.092 120.438 120.300 0.076 0.000 2.616 58 Y HA 0.294 4.844 4.550 -0.000 0.000 0.296 58 Y C 1.777 177.698 175.900 0.034 0.000 1.154 58 Y CA -0.723 57.397 58.100 0.032 0.000 1.325 58 Y CB -1.088 37.365 38.460 -0.012 0.000 1.007 58 Y HN 0.228 nan 8.280 nan 0.000 0.542 59 F N 2.508 122.331 119.950 -0.212 0.000 2.087 59 F HA -0.319 4.208 4.527 -0.000 0.000 0.299 59 F C 1.859 177.662 175.800 0.005 0.000 1.100 59 F CA 2.282 60.238 58.000 -0.074 0.000 1.226 59 F CB -0.370 38.563 39.000 -0.111 0.000 0.983 59 F HN 0.084 nan 8.300 nan 0.000 0.479 60 N N 0.525 119.268 118.700 0.072 0.000 2.142 60 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 60 N C 1.461 176.934 175.510 -0.061 0.000 1.023 60 N CA 1.628 54.671 53.050 -0.012 0.000 0.852 60 N CB -0.743 37.794 38.487 0.083 0.000 0.998 60 N HN 0.401 nan 8.380 nan 0.000 0.424 61 D N 0.748 121.145 120.400 -0.005 0.000 2.097 61 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 61 D C 1.613 177.908 176.300 -0.007 0.000 0.984 61 D CA 0.569 54.573 54.000 0.006 0.000 0.826 61 D CB -0.504 40.313 40.800 0.028 0.000 0.973 61 D HN 0.371 nan 8.370 nan 0.000 0.460 62 N N 0.450 119.125 118.700 -0.042 0.000 2.104 62 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 62 N C 1.825 177.272 175.510 -0.106 0.000 1.024 62 N CA 1.071 54.073 53.050 -0.080 0.000 0.853 62 N CB -0.022 38.338 38.487 -0.213 0.000 1.008 62 N HN 0.106 nan 8.380 nan 0.000 0.424 63 C N 1.063 120.207 119.300 -0.260 0.000 2.413 63 C HA -0.083 4.377 4.460 -0.000 0.000 0.276 63 C C 2.220 177.141 174.990 -0.116 0.000 1.248 63 C CA 0.439 59.309 59.018 -0.247 0.000 1.742 63 C CB -1.045 26.450 27.740 -0.407 0.000 2.017 63 C HN 0.526 nan 8.230 nan 0.000 0.481 64 D N -0.224 120.136 120.400 -0.066 0.000 2.117 64 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 64 D C 1.766 178.073 176.300 0.012 0.000 0.987 64 D CA 1.183 55.170 54.000 -0.021 0.000 0.829 64 D CB -0.535 40.270 40.800 0.008 0.000 0.961 64 D HN 0.598 nan 8.370 nan 0.000 0.460 65 F N 1.061 120.962 119.950 -0.080 0.000 2.146 65 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 65 F C 2.134 177.901 175.800 -0.055 0.000 1.096 65 F CA 0.984 58.947 58.000 -0.062 0.000 1.275 65 F CB -0.027 38.933 39.000 -0.068 0.000 1.008 65 F HN -0.213 nan 8.300 nan 0.000 0.480 66 M N -0.206 119.205 119.600 -0.314 0.000 2.539 66 M HA -0.061 4.419 4.480 -0.000 0.000 0.261 66 M C 1.673 177.785 176.300 -0.314 0.000 1.069 66 M CA 0.707 55.784 55.300 -0.371 0.000 1.081 66 M CB -0.919 31.620 32.600 -0.102 0.000 1.412 66 M HN 0.228 nan 8.290 nan 0.000 0.482 67 V N -0.065 119.702 119.914 -0.244 0.000 3.276 67 V HA 0.074 4.194 4.120 -0.000 0.000 0.319 67 V C 1.525 177.517 176.094 -0.170 0.000 1.427 67 V CA 0.722 62.909 62.300 -0.188 0.000 1.102 67 V CB -0.031 31.716 31.823 -0.127 0.000 1.020 67 V HN 0.506 nan 8.190 nan 0.000 0.456 68 S N -0.643 114.934 115.700 -0.205 0.000 2.593 68 S HA 0.506 4.976 4.470 -0.000 0.000 0.217 68 S C 0.771 175.289 174.600 -0.136 0.000 0.966 68 S CA 0.396 58.520 58.200 -0.127 0.000 0.914 68 S CB 0.317 63.486 63.200 -0.052 0.000 0.776 68 S HN 0.883 nan 8.310 nan 0.000 0.523 69 G N 0.493 109.169 108.800 -0.206 0.000 2.488 69 G HA2 0.548 4.508 3.960 -0.000 0.000 0.301 69 G HA3 0.548 4.508 3.960 -0.000 0.000 0.301 69 G C -3.576 171.131 174.900 -0.321 0.000 1.339 69 G CA -1.172 43.805 45.100 -0.205 0.000 0.803 69 G HN 0.075 nan 8.290 nan 0.000 0.482 70 P HA 0.576 nan 4.420 nan 0.000 0.273 70 P C -0.438 176.442 177.300 -0.699 0.000 1.250 70 P CA -0.205 62.424 63.100 -0.784 0.000 0.793 70 P CB 0.841 31.801 31.700 -1.233 0.000 1.011 71 I N -0.014 120.234 120.570 -0.536 0.000 2.918 71 I HA 0.372 4.542 4.170 -0.000 0.000 0.301 71 I C -0.880 175.290 176.117 0.089 0.000 1.312 71 I CA -0.693 60.532 61.300 -0.125 0.000 1.007 71 I CB 2.144 40.008 38.000 -0.227 0.000 1.281 71 I HN 0.124 nan 8.210 nan 0.000 0.440 72 I N 3.525 124.233 120.570 0.230 0.000 2.447 72 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 72 I C -0.361 175.795 176.117 0.066 0.000 1.023 72 I CA -0.439 61.019 61.300 0.263 0.000 1.083 72 I CB 2.181 40.388 38.000 0.344 0.000 1.245 72 I HN 0.502 nan 8.210 nan 0.000 0.434 73 S N 7.297 123.051 115.700 0.089 0.000 2.437 73 S HA 0.786 5.256 4.470 -0.000 0.000 0.305 73 S C -0.667 174.071 174.600 0.229 0.000 1.109 73 S CA -0.647 57.520 58.200 -0.054 0.000 1.099 73 S CB 1.244 64.305 63.200 -0.231 0.000 1.004 73 S HN 0.454 nan 8.310 nan 0.000 0.475 74 I N 2.295 122.923 120.570 0.097 0.000 2.608 74 I HA 0.438 4.608 4.170 -0.000 0.000 0.295 74 I C -0.986 175.014 176.117 -0.193 0.000 1.049 74 I CA -1.284 59.961 61.300 -0.091 0.000 1.063 74 I CB 2.340 40.113 38.000 -0.378 0.000 1.248 74 I HN 0.363 nan 8.210 nan 0.000 0.424 75 V N 5.984 125.662 119.914 -0.393 0.000 2.347 75 V HA 0.349 4.469 4.120 -0.000 0.000 0.280 75 V C -0.844 175.060 176.094 -0.317 0.000 1.021 75 V CA -0.395 61.711 62.300 -0.322 0.000 0.847 75 V CB 0.981 32.520 31.823 -0.474 0.000 0.990 75 V HN 0.439 nan 8.190 nan 0.000 0.444 76 Y N 3.144 123.416 120.300 -0.046 0.000 2.361 76 Y HA 0.564 5.114 4.550 -0.000 0.000 0.332 76 Y C 0.385 176.303 175.900 0.030 0.000 1.101 76 Y CA -0.419 57.677 58.100 -0.006 0.000 1.137 76 Y CB 1.805 40.241 38.460 -0.040 0.000 1.207 76 Y HN 0.606 nan 8.280 nan 0.000 0.463 77 E N 1.526 121.899 120.200 0.288 0.000 2.248 77 E HA 0.731 5.081 4.350 -0.000 0.000 0.267 77 E C -0.810 175.978 176.600 0.312 0.000 0.877 77 E CA -0.685 55.847 56.400 0.220 0.000 0.759 77 E CB 1.890 31.660 29.700 0.116 0.000 1.182 77 E HN 0.856 nan 8.360 nan 0.000 0.418 78 G N 1.383 110.354 108.800 0.286 0.000 2.328 78 G HA2 0.104 4.064 3.960 -0.000 0.000 0.299 78 G HA3 0.104 4.064 3.960 -0.000 0.000 0.299 78 G C -1.011 174.019 174.900 0.218 0.000 1.435 78 G CA -0.789 44.444 45.100 0.222 0.000 0.865 78 G HN 0.412 nan 8.290 nan 0.000 0.601 79 T N 1.066 115.667 114.554 0.079 0.000 2.871 79 T HA 0.322 4.671 4.350 -0.000 0.000 0.296 79 T C 0.803 175.616 174.700 0.187 0.000 0.998 79 T CA 1.747 63.898 62.100 0.085 0.000 1.162 79 T CB 0.639 69.510 68.868 0.006 0.000 0.947 79 T HN 1.112 nan 8.240 nan 0.000 0.536 80 D N 1.419 121.904 120.400 0.141 0.000 2.882 80 D HA -0.277 4.363 4.640 -0.000 0.000 0.229 80 D C 1.292 177.691 176.300 0.165 0.000 1.167 80 D CA 0.870 54.948 54.000 0.130 0.000 0.759 80 D CB -1.012 39.853 40.800 0.108 0.000 1.088 80 D HN 0.708 nan 8.370 nan 0.000 0.425 81 A N -0.018 122.934 122.820 0.220 0.000 1.915 81 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 81 A C 2.466 179.962 177.584 -0.147 0.000 1.198 81 A CA 1.897 53.955 52.037 0.033 0.000 0.647 81 A CB -0.661 18.391 19.000 0.086 0.000 0.825 81 A HN 0.568 nan 8.150 nan 0.000 0.456 82 I N -0.838 119.705 120.570 -0.045 0.000 2.091 82 I HA -0.275 3.895 4.170 -0.000 0.000 0.239 82 I C 2.892 178.966 176.117 -0.071 0.000 1.061 82 I CA 1.889 63.155 61.300 -0.056 0.000 1.317 82 I CB -0.526 37.469 38.000 -0.009 0.000 1.031 82 I HN 0.484 nan 8.210 nan 0.000 0.401 83 S N 0.569 116.248 115.700 -0.034 0.000 2.355 83 S HA -0.149 4.321 4.470 -0.000 0.000 0.222 83 S C 2.120 176.694 174.600 -0.043 0.000 1.031 83 S CA 1.134 59.319 58.200 -0.025 0.000 0.993 83 S CB -0.050 63.153 63.200 0.006 0.000 0.859 83 S HN 0.222 nan 8.310 nan 0.000 0.453 84 K N 1.105 121.485 120.400 -0.034 0.000 2.057 84 K HA 0.038 4.358 4.320 -0.000 0.000 0.207 84 K C 2.057 178.559 176.600 -0.163 0.000 1.049 84 K CA 1.314 57.588 56.287 -0.022 0.000 0.931 84 K CB -0.734 31.880 32.500 0.190 0.000 0.714 84 K HN 0.503 nan 8.250 nan 0.000 0.440 85 I N 0.597 120.955 120.570 -0.354 0.000 2.546 85 I HA -0.168 4.002 4.170 -0.000 0.000 0.255 85 I C 2.590 178.581 176.117 -0.210 0.000 1.163 85 I CA 0.539 61.607 61.300 -0.387 0.000 1.457 85 I CB -0.108 37.577 38.000 -0.526 0.000 1.092 85 I HN 0.087 nan 8.210 nan 0.000 0.434 86 R N 1.131 121.539 120.500 -0.154 0.000 2.092 86 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 86 R C 2.284 178.541 176.300 -0.073 0.000 1.119 86 R CA 1.248 57.286 56.100 -0.103 0.000 0.970 86 R CB -0.224 30.032 30.300 -0.073 0.000 0.864 86 R HN 0.342 nan 8.270 nan 0.000 0.440 87 R N -0.112 120.350 120.500 -0.063 0.000 2.090 87 R HA -0.082 4.258 4.340 -0.000 0.000 0.228 87 R C 2.209 178.484 176.300 -0.041 0.000 1.110 87 R CA 0.718 56.796 56.100 -0.037 0.000 0.973 87 R CB -0.242 30.047 30.300 -0.019 0.000 0.869 87 R HN 0.037 nan 8.270 nan 0.000 0.440 88 L N 1.399 122.584 121.223 -0.064 0.000 2.017 88 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 88 L C 2.576 179.413 176.870 -0.056 0.000 1.073 88 L CA 1.753 56.557 54.840 -0.060 0.000 0.745 88 L CB -0.683 41.318 42.059 -0.097 0.000 0.894 88 L HN 0.201 nan 8.230 nan 0.000 0.432 89 Q N -0.606 119.151 119.800 -0.070 0.000 2.045 89 Q HA -0.092 4.248 4.340 -0.000 0.000 0.206 89 Q C 1.348 177.331 176.000 -0.029 0.000 0.991 89 Q CA 1.444 57.218 55.803 -0.050 0.000 0.851 89 Q CB -0.292 28.411 28.738 -0.059 0.000 0.911 89 Q HN 0.568 nan 8.270 nan 0.000 0.418 90 G N 1.042 109.826 108.800 -0.027 0.000 2.574 90 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.282 90 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.282 90 G C -0.342 174.553 174.900 -0.008 0.000 1.257 90 G CA 0.310 45.401 45.100 -0.015 0.000 0.956 90 G HN 0.878 nan 8.290 nan 0.000 0.560 91 N N -2.464 116.232 118.700 -0.007 0.000 2.853 91 N HA 0.577 5.317 4.740 -0.000 0.000 0.258 91 N C 0.851 176.356 175.510 -0.009 0.000 1.444 91 N CA -0.396 52.650 53.050 -0.006 0.000 0.837 91 N CB 0.404 38.889 38.487 -0.004 0.000 1.489 91 N HN 0.434 nan 8.380 nan 0.000 0.529 92 I N -0.035 120.527 120.570 -0.012 0.000 2.502 92 I HA -0.144 4.026 4.170 -0.000 0.000 0.258 92 I C 1.355 177.465 176.117 -0.013 0.000 1.172 92 I CA 1.203 62.494 61.300 -0.015 0.000 1.430 92 I CB -1.183 36.803 38.000 -0.023 0.000 1.086 92 I HN 0.587 nan 8.210 nan 0.000 0.440 93 L N -0.636 120.581 121.223 -0.010 0.000 2.513 93 L HA 0.059 4.399 4.340 -0.000 0.000 0.222 93 L C 0.468 177.335 176.870 -0.006 0.000 1.096 93 L CA 0.328 55.163 54.840 -0.008 0.000 0.857 93 L CB -0.221 41.834 42.059 -0.006 0.000 1.026 93 L HN 0.020 nan 8.230 nan 0.000 0.469 94 T N 1.788 116.338 114.554 -0.006 0.000 2.781 94 T HA 0.333 4.683 4.350 -0.000 0.000 0.305 94 T C -2.387 172.310 174.700 -0.006 0.000 1.001 94 T CA -1.269 60.828 62.100 -0.005 0.000 0.950 94 T CB 1.264 70.129 68.868 -0.005 0.000 0.955 94 T HN -0.172 nan 8.240 nan 0.000 0.471 95 P HA 0.361 nan 4.420 nan 0.000 0.272 95 P C 1.178 178.475 177.300 -0.005 0.000 1.230 95 P CA 0.600 63.697 63.100 -0.005 0.000 0.788 95 P CB 0.538 32.235 31.700 -0.005 0.000 0.949 96 G N -0.073 108.724 108.800 -0.006 0.000 2.279 96 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.223 96 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.223 96 G C 0.453 175.349 174.900 -0.007 0.000 1.015 96 G CA 0.374 45.470 45.100 -0.005 0.000 0.621 96 G HN 0.835 nan 8.290 nan 0.000 0.506 97 T N -0.934 113.615 114.554 -0.009 0.000 2.849 97 T HA 0.740 5.090 4.350 -0.000 0.000 0.276 97 T C 1.756 176.448 174.700 -0.013 0.000 0.971 97 T CA -0.112 61.980 62.100 -0.013 0.000 0.949 97 T CB 1.396 70.256 68.868 -0.014 0.000 1.093 97 T HN 0.239 nan 8.240 nan 0.000 0.545 98 I N 0.212 120.771 120.570 -0.017 0.000 2.163 98 I HA -0.100 4.070 4.170 -0.000 0.000 0.240 98 I C 3.119 179.232 176.117 -0.008 0.000 1.081 98 I CA 1.213 62.504 61.300 -0.014 0.000 1.353 98 I CB -0.371 37.618 38.000 -0.018 0.000 1.054 98 I HN 0.622 nan 8.210 nan 0.000 0.407 99 R N 0.689 121.185 120.500 -0.007 0.000 2.148 99 R HA -0.060 4.280 4.340 -0.000 0.000 0.227 99 R C 2.370 178.666 176.300 -0.007 0.000 1.103 99 R CA 1.168 57.266 56.100 -0.004 0.000 0.983 99 R CB -0.485 29.813 30.300 -0.003 0.000 0.874 99 R HN 0.455 nan 8.270 nan 0.000 0.451 100 G N 0.866 109.661 108.800 -0.008 0.000 2.408 100 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 100 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 100 G C 0.828 175.723 174.900 -0.007 0.000 1.150 100 G CA 0.728 45.823 45.100 -0.008 0.000 0.776 100 G HN 0.225 nan 8.290 nan 0.000 0.542 101 D N -0.205 120.191 120.400 -0.007 0.000 2.355 101 D HA 0.119 4.759 4.640 -0.000 0.000 0.206 101 D C 2.212 178.509 176.300 -0.005 0.000 1.010 101 D CA 0.316 54.312 54.000 -0.006 0.000 0.875 101 D CB 0.459 41.255 40.800 -0.006 0.000 0.966 101 D HN 0.360 nan 8.370 nan 0.000 0.512 102 L N -0.497 120.723 121.223 -0.005 0.000 2.749 102 L HA 0.413 4.753 4.340 -0.000 0.000 0.242 102 L C 0.789 177.659 176.870 -0.001 0.000 1.103 102 L CA -0.128 54.711 54.840 -0.002 0.000 0.906 102 L CB 0.579 42.637 42.059 -0.001 0.000 1.228 102 L HN -0.173 nan 8.230 nan 0.000 0.517 103 A N 0.289 123.107 122.820 -0.004 0.000 2.322 103 A HA 0.679 4.999 4.320 -0.000 0.000 0.327 103 A C -0.342 177.231 177.584 -0.018 0.000 1.134 103 A CA -0.236 51.797 52.037 -0.008 0.000 0.831 103 A CB 1.194 20.190 19.000 -0.005 0.000 1.288 103 A HN 0.124 nan 8.150 nan 0.000 0.472 104 N N -0.302 118.381 118.700 -0.029 0.000 2.550 104 N HA 0.196 4.936 4.740 -0.000 0.000 0.277 104 N C -1.580 173.900 175.510 -0.050 0.000 1.595 104 N CA 0.055 53.085 53.050 -0.033 0.000 0.888 104 N CB 0.441 38.913 38.487 -0.025 0.000 1.424 104 N HN 0.768 nan 8.380 nan 0.000 0.501 105 D N -0.855 119.504 120.400 -0.068 0.000 2.602 105 D HA 0.250 4.890 4.640 -0.000 0.000 0.236 105 D C 1.286 177.519 176.300 -0.112 0.000 1.209 105 D CA -0.701 53.240 54.000 -0.097 0.000 0.831 105 D CB 1.135 41.855 40.800 -0.134 0.000 1.478 105 D HN -0.026 nan 8.370 nan 0.000 0.438 106 I N 0.151 120.644 120.570 -0.128 0.000 3.059 106 I HA 0.176 4.346 4.170 -0.000 0.000 0.270 106 I C 1.474 177.470 176.117 -0.202 0.000 1.238 106 I CA 0.870 62.083 61.300 -0.145 0.000 1.478 106 I CB -0.663 37.252 38.000 -0.141 0.000 1.097 106 I HN 0.419 nan 8.210 nan 0.000 0.455 107 R N 1.399 121.751 120.500 -0.247 0.000 2.119 107 R HA 0.192 4.532 4.340 -0.000 0.000 0.202 107 R C 0.536 176.585 176.300 -0.418 0.000 1.114 107 R CA 0.090 55.989 56.100 -0.335 0.000 1.089 107 R CB 0.343 30.410 30.300 -0.389 0.000 1.000 107 R HN 0.297 nan 8.270 nan 0.000 0.487 108 E N 2.310 122.217 120.200 -0.488 0.000 1.852 108 E HA -0.001 4.349 4.350 -0.000 0.000 0.276 108 E C -0.727 175.803 176.600 -0.118 0.000 1.163 108 E CA -0.200 55.935 56.400 -0.441 0.000 1.117 108 E CB 0.241 29.686 29.700 -0.424 0.000 1.124 108 E HN 0.378 nan 8.360 nan 0.000 0.458 109 N N 2.538 121.224 118.700 -0.023 0.000 2.273 109 N HA 0.096 4.836 4.740 -0.000 0.000 0.231 109 N C 0.664 176.220 175.510 0.077 0.000 1.134 109 N CA -0.246 52.816 53.050 0.020 0.000 0.856 109 N CB 0.067 38.559 38.487 0.008 0.000 1.068 109 N HN 0.359 nan 8.380 nan 0.000 0.510 110 L N -2.034 119.267 121.223 0.130 0.000 5.036 110 L HA -0.308 4.032 4.340 -0.000 0.000 0.395 110 L C 0.271 177.212 176.870 0.117 0.000 0.792 110 L CA 1.751 56.667 54.840 0.126 0.000 2.205 110 L CB -1.100 40.999 42.059 0.067 0.000 1.065 110 L HN 0.511 nan 8.230 nan 0.000 0.632 111 I N -1.967 118.671 120.570 0.113 0.000 2.913 111 I HA 0.518 4.687 4.170 -0.000 0.000 0.302 111 I C -1.025 175.185 176.117 0.155 0.000 1.246 111 I CA -0.736 60.630 61.300 0.109 0.000 1.010 111 I CB 2.266 40.298 38.000 0.053 0.000 1.259 111 I HN 0.136 nan 8.210 nan 0.000 0.434 112 H N 5.342 124.452 119.070 0.067 0.000 2.600 112 H HA 0.863 5.419 4.556 -0.000 0.000 0.357 112 H C -1.608 173.763 175.328 0.073 0.000 1.106 112 H CA -0.180 55.926 56.048 0.097 0.000 1.193 112 H CB 1.954 31.795 29.762 0.131 0.000 1.594 112 H HN 0.774 nan 8.280 nan 0.000 0.526 113 A N 3.292 125.652 122.820 -0.766 0.000 2.449 113 A HA 0.544 4.864 4.320 -0.000 0.000 0.302 113 A C -0.643 176.593 177.584 -0.579 0.000 1.048 113 A CA -0.757 50.986 52.037 -0.489 0.000 0.708 113 A CB 1.281 20.140 19.000 -0.234 0.000 1.274 113 A HN 0.751 nan 8.150 nan 0.000 0.410 114 S N 0.859 116.416 115.700 -0.239 0.000 2.560 114 S HA 0.194 4.664 4.470 -0.000 0.000 0.284 114 S C 0.472 175.040 174.600 -0.054 0.000 1.327 114 S CA 0.609 58.777 58.200 -0.054 0.000 1.055 114 S CB 0.595 63.822 63.200 0.044 0.000 0.868 114 S HN 0.796 nan 8.310 nan 0.000 0.506 115 D N -0.720 119.684 120.400 0.008 0.000 2.369 115 D HA 0.153 4.793 4.640 -0.000 0.000 0.211 115 D C 0.414 176.727 176.300 0.021 0.000 1.077 115 D CA -0.160 53.847 54.000 0.012 0.000 0.842 115 D CB 0.060 40.888 40.800 0.046 0.000 0.947 115 D HN 0.419 nan 8.370 nan 0.000 0.509 116 S N -1.634 114.082 115.700 0.026 0.000 2.636 116 S HA 0.297 4.767 4.470 -0.000 0.000 0.268 116 S C 0.308 174.925 174.600 0.030 0.000 1.159 116 S CA -0.877 57.339 58.200 0.026 0.000 0.815 116 S CB 1.193 64.411 63.200 0.030 0.000 1.130 116 S HN -0.123 nan 8.310 nan 0.000 0.471 117 E N 0.504 120.721 120.200 0.028 0.000 2.106 117 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 117 E C 0.730 177.351 176.600 0.035 0.000 0.984 117 E CA 1.451 57.870 56.400 0.031 0.000 0.806 117 E CB -0.144 29.572 29.700 0.027 0.000 0.750 117 E HN 0.573 nan 8.360 nan 0.000 0.458 118 D N 0.429 120.849 120.400 0.032 0.000 2.084 118 D HA -0.084 4.555 4.640 -0.000 0.000 0.196 118 D C 2.148 178.472 176.300 0.039 0.000 0.985 118 D CA 0.978 54.997 54.000 0.031 0.000 0.826 118 D CB -0.347 40.468 40.800 0.024 0.000 0.978 118 D HN -0.039 nan 8.370 nan 0.000 0.456 119 S N 1.194 116.920 115.700 0.042 0.000 2.368 119 S HA -0.257 4.213 4.470 -0.000 0.000 0.226 119 S C 2.144 176.789 174.600 0.075 0.000 1.044 119 S CA 1.578 59.809 58.200 0.052 0.000 1.062 119 S CB -0.483 62.755 63.200 0.064 0.000 0.931 119 S HN 0.404 nan 8.310 nan 0.000 0.440 120 A N 1.457 124.322 122.820 0.074 0.000 1.849 120 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 120 A C 2.415 180.061 177.584 0.103 0.000 1.202 120 A CA 2.209 54.300 52.037 0.090 0.000 0.629 120 A CB -1.291 17.747 19.000 0.064 0.000 0.834 120 A HN 0.365 nan 8.150 nan 0.000 0.447 121 V N 0.751 120.712 119.914 0.078 0.000 2.332 121 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 121 V C 2.398 178.545 176.094 0.089 0.000 1.055 121 V CA 2.556 64.903 62.300 0.078 0.000 1.038 121 V CB -1.052 30.804 31.823 0.055 0.000 0.651 121 V HN 0.733 nan 8.190 nan 0.000 0.450 122 D N 0.395 120.840 120.400 0.074 0.000 2.084 122 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 122 D C 2.155 178.511 176.300 0.094 0.000 0.990 122 D CA 1.876 55.913 54.000 0.061 0.000 0.826 122 D CB -0.174 40.645 40.800 0.032 0.000 0.971 122 D HN 0.595 nan 8.370 nan 0.000 0.453 123 E N -0.130 120.151 120.200 0.135 0.000 2.110 123 E HA -0.119 4.230 4.350 -0.000 0.000 0.193 123 E C 2.479 179.330 176.600 0.418 0.000 0.988 123 E CA 0.558 57.118 56.400 0.266 0.000 0.804 123 E CB -0.057 29.822 29.700 0.299 0.000 0.745 123 E HN 0.425 nan 8.360 nan 0.000 0.458 124 I N 1.585 122.353 120.570 0.330 0.000 2.286 124 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 124 I C 2.653 178.992 176.117 0.370 0.000 1.115 124 I CA 1.338 62.869 61.300 0.385 0.000 1.392 124 I CB -0.343 37.792 38.000 0.226 0.000 1.065 124 I HN 0.150 nan 8.210 nan 0.000 0.418 125 S N 0.820 116.652 115.700 0.219 0.000 2.406 125 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 125 S C 1.942 176.593 174.600 0.086 0.000 1.020 125 S CA 0.584 58.874 58.200 0.150 0.000 0.965 125 S CB -0.618 62.633 63.200 0.085 0.000 0.798 125 S HN 0.399 nan 8.310 nan 0.000 0.488 126 I N -0.374 120.212 120.570 0.026 0.000 2.202 126 I HA -0.106 4.064 4.170 -0.000 0.000 0.242 126 I C 2.130 178.035 176.117 -0.353 0.000 1.091 126 I CA 1.439 62.607 61.300 -0.221 0.000 1.368 126 I CB -0.311 37.465 38.000 -0.373 0.000 1.058 126 I HN 0.372 nan 8.210 nan 0.000 0.410 127 W N -0.543 120.769 121.300 0.019 0.000 2.812 127 W HA 0.137 4.797 4.660 0.000 0.000 0.263 127 W C 0.186 176.474 176.519 -0.385 0.000 1.284 127 W CA -0.192 57.053 57.345 -0.166 0.000 1.430 127 W CB 0.118 29.474 29.460 -0.173 0.000 1.088 127 W HN -0.154 nan 8.180 nan 0.000 0.623 128 F N 0.631 120.752 119.950 0.285 0.000 2.824 128 F HA 0.380 4.907 4.527 -0.000 0.000 0.375 128 F C -2.447 173.425 175.800 0.121 0.000 1.190 128 F CA -2.114 56.006 58.000 0.200 0.000 1.180 128 F CB 0.429 39.538 39.000 0.182 0.000 1.477 128 F HN -0.403 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 31.746 31.700 0.076 0.000 0.726