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 1jsh_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWPGLVAG WYGFQHSNDQ GVGMAADSDS TQKAIDKITS DATA SEQUENCE KVNNIVDKMN KQYGIIDHEF SEIETRLNMI NNKIDDQIQD IWTYNAELLV DATA SEQUENCE LLENQKTLDE HDANVNNLYN KVKRALGSNA MEDGKGCFEL YHKcDDQcME DATA SEQUENCE TIRNGTYNRR 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.886 174.900 -0.023 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 L N -0.617 120.575 121.223 -0.052 0.000 2.054 2 L HA -0.068 4.272 4.340 0.001 0.000 0.220 2 L C 2.302 178.954 176.870 -0.364 0.000 1.081 2 L CA 2.293 57.005 54.840 -0.214 0.000 0.780 2 L CB -0.537 41.373 42.059 -0.248 0.000 0.893 2 L HN 0.530 nan 8.230 nan 0.000 0.438 3 F N -1.106 118.830 119.950 -0.023 0.000 2.727 3 F HA 0.303 4.830 4.527 0.000 0.000 0.302 3 F C 1.843 177.646 175.800 0.004 0.000 1.097 3 F CA 0.487 58.478 58.000 -0.015 0.000 1.330 3 F CB -0.322 38.662 39.000 -0.026 0.000 1.084 3 F HN 0.171 nan 8.300 nan 0.000 0.578 4 G N 0.396 109.256 108.800 0.100 0.000 2.175 4 G HA2 -0.369 3.591 3.960 0.001 0.000 0.265 4 G HA3 -0.369 3.591 3.960 0.001 0.000 0.265 4 G C 1.177 176.162 174.900 0.141 0.000 0.979 4 G CA 0.604 45.764 45.100 0.099 0.000 0.663 4 G HN 0.563 nan 8.290 nan 0.000 0.533 5 A N -0.314 122.536 122.820 0.051 0.000 1.896 5 A HA 0.647 4.968 4.320 0.001 0.000 0.213 5 A C 1.237 178.653 177.584 -0.281 0.000 1.306 5 A CA 0.758 52.680 52.037 -0.193 0.000 0.626 5 A CB 0.012 18.899 19.000 -0.189 0.000 0.994 5 A HN 0.698 nan 8.150 nan 0.000 0.475 6 I N 0.419 120.882 120.570 -0.177 0.000 2.683 6 I HA 0.207 4.378 4.170 0.001 0.000 0.286 6 I C 1.296 177.334 176.117 -0.132 0.000 1.175 6 I CA 0.680 61.877 61.300 -0.172 0.000 1.429 6 I CB 0.662 38.594 38.000 -0.113 0.000 1.371 6 I HN 0.627 nan 8.210 nan 0.000 0.569 7 A N 4.382 127.114 122.820 -0.147 0.000 2.799 7 A HA -0.178 4.142 4.320 0.001 0.000 0.287 7 A C 0.872 178.406 177.584 -0.084 0.000 1.484 7 A CA 1.140 53.115 52.037 -0.103 0.000 0.813 7 A CB -2.077 16.880 19.000 -0.072 0.000 1.009 7 A HN 1.054 nan 8.150 nan 0.000 0.545 8 G N -1.289 107.442 108.800 -0.116 0.000 3.244 8 G HA2 0.498 4.458 3.960 0.001 0.000 0.197 8 G HA3 0.498 4.458 3.960 0.001 0.000 0.197 8 G C 0.648 175.524 174.900 -0.040 0.000 1.531 8 G CA 0.202 45.270 45.100 -0.053 0.000 0.747 8 G HN 1.174 nan 8.290 nan 0.000 0.763 9 F N 0.366 120.237 119.950 -0.131 0.000 2.558 9 F HA 0.454 4.981 4.527 0.001 0.000 0.298 9 F C 0.791 176.494 175.800 -0.161 0.000 1.119 9 F CA 0.047 57.960 58.000 -0.145 0.000 1.451 9 F CB -0.028 38.864 39.000 -0.180 0.000 1.091 9 F HN -0.105 nan 8.300 nan 0.000 0.563 10 I N 2.547 122.649 120.570 -0.780 0.000 2.317 10 I HA 0.108 4.278 4.170 0.001 0.000 0.286 10 I C 0.740 176.645 176.117 -0.355 0.000 1.119 10 I CA -0.249 60.661 61.300 -0.650 0.000 1.228 10 I CB 0.447 37.951 38.000 -0.827 0.000 1.476 10 I HN 0.218 nan 8.210 nan 0.000 0.514 11 E N 3.519 123.597 120.200 -0.204 0.000 2.169 11 E HA -0.164 4.186 4.350 0.001 0.000 0.202 11 E C 1.110 177.638 176.600 -0.119 0.000 1.016 11 E CA 0.907 57.233 56.400 -0.123 0.000 0.817 11 E CB 0.048 29.712 29.700 -0.061 0.000 0.736 11 E HN 0.727 nan 8.360 nan 0.000 0.462 12 G N -0.348 108.371 108.800 -0.136 0.000 2.680 12 G HA2 0.524 4.484 3.960 0.001 0.000 0.290 12 G HA3 0.524 4.484 3.960 0.001 0.000 0.290 12 G C -0.599 174.186 174.900 -0.191 0.000 1.355 12 G CA -0.307 44.726 45.100 -0.112 0.000 0.903 12 G HN 0.172 nan 8.290 nan 0.000 0.474 13 G N -1.467 107.255 108.800 -0.130 0.000 2.547 13 G HA2 0.507 4.467 3.960 0.001 0.000 0.291 13 G HA3 0.507 4.467 3.960 0.001 0.000 0.291 13 G C -1.108 173.809 174.900 0.028 0.000 1.211 13 G CA -0.572 44.430 45.100 -0.163 0.000 0.950 13 G HN 0.396 nan 8.290 nan 0.000 0.504 14 W N 0.523 121.818 121.300 -0.008 0.000 2.361 14 W HA 0.377 5.038 4.660 0.000 0.000 0.314 14 W C -1.491 175.029 176.519 0.001 0.000 1.041 14 W CA -2.450 54.893 57.345 -0.003 0.000 1.241 14 W CB 1.460 30.923 29.460 0.006 0.000 1.279 14 W HN 0.422 nan 8.180 nan 0.000 0.436 15 P HA -0.029 nan 4.420 nan 0.000 0.229 15 P C 1.389 178.745 177.300 0.093 0.000 1.160 15 P CA 1.020 64.189 63.100 0.113 0.000 0.777 15 P CB 0.346 32.089 31.700 0.073 0.000 0.814 16 G N 0.138 108.994 108.800 0.092 0.000 2.744 16 G HA2 -0.033 3.927 3.960 0.001 0.000 0.211 16 G HA3 -0.033 3.927 3.960 0.001 0.000 0.211 16 G C 0.533 175.472 174.900 0.065 0.000 1.143 16 G CA -0.114 45.007 45.100 0.035 0.000 0.788 16 G HN 0.226 nan 8.290 nan 0.000 0.534 17 L N 2.590 123.906 121.223 0.155 0.000 2.375 17 L HA 0.327 4.667 4.340 0.001 0.000 0.276 17 L C 1.481 178.407 176.870 0.092 0.000 1.162 17 L CA -0.365 54.578 54.840 0.171 0.000 0.991 17 L CB 0.901 43.146 42.059 0.310 0.000 1.315 17 L HN -0.000 nan 8.230 nan 0.000 0.431 18 V N 1.325 121.268 119.914 0.048 0.000 3.052 18 V HA 0.179 4.300 4.120 0.001 0.000 0.254 18 V C 1.845 177.923 176.094 -0.027 0.000 1.100 18 V CA 1.180 63.486 62.300 0.011 0.000 1.112 18 V CB -0.529 31.296 31.823 0.004 0.000 0.738 18 V HN 0.621 nan 8.190 nan 0.000 0.469 19 A N 0.606 123.412 122.820 -0.023 0.000 1.975 19 A HA 0.613 4.933 4.320 0.001 0.000 0.215 19 A C 1.405 178.904 177.584 -0.142 0.000 1.170 19 A CA 1.252 53.250 52.037 -0.064 0.000 0.656 19 A CB -0.547 18.437 19.000 -0.027 0.000 0.821 19 A HN 0.962 nan 8.150 nan 0.000 0.449 20 G N -3.934 104.786 108.800 -0.134 0.000 2.663 20 G HA2 0.396 4.357 3.960 0.001 0.000 0.299 20 G HA3 0.396 4.357 3.960 0.001 0.000 0.299 20 G C -0.039 174.737 174.900 -0.207 0.000 1.372 20 G CA -0.169 44.763 45.100 -0.280 0.000 0.781 20 G HN 0.052 nan 8.290 nan 0.000 0.491 21 W N -0.460 120.613 121.300 -0.379 0.000 2.453 21 W HA 0.227 4.887 4.660 0.000 0.000 0.289 21 W C 0.189 176.441 176.519 -0.444 0.000 1.215 21 W CA 0.519 57.526 57.345 -0.563 0.000 1.297 21 W CB -0.438 28.431 29.460 -0.986 0.000 1.113 21 W HN 0.333 nan 8.180 nan 0.000 0.551 22 Y N -0.637 119.776 120.300 0.190 0.000 2.485 22 Y HA 0.729 5.280 4.550 0.001 0.000 0.345 22 Y C 0.721 176.652 175.900 0.053 0.000 0.998 22 Y CA -0.852 57.279 58.100 0.052 0.000 1.059 22 Y CB 1.656 40.131 38.460 0.024 0.000 1.234 22 Y HN -0.168 nan 8.280 nan 0.000 0.461 23 G N 0.895 109.789 108.800 0.156 0.000 2.561 23 G HA2 0.642 4.602 3.960 0.001 0.000 0.310 23 G HA3 0.642 4.602 3.960 0.001 0.000 0.310 23 G C -2.277 172.701 174.900 0.130 0.000 1.292 23 G CA -0.886 44.336 45.100 0.204 0.000 0.811 23 G HN 0.334 nan 8.290 nan 0.000 0.482 24 F N -0.187 120.002 119.950 0.398 0.000 2.577 24 F HA 0.747 5.275 4.527 0.001 0.000 0.318 24 F C 0.141 176.084 175.800 0.238 0.000 1.065 24 F CA -0.715 57.512 58.000 0.378 0.000 0.929 24 F CB 2.731 41.873 39.000 0.238 0.000 1.237 24 F HN 0.443 nan 8.300 nan 0.000 0.468 25 Q N 2.956 122.963 119.800 0.345 0.000 2.304 25 Q HA 0.306 4.647 4.340 0.001 0.000 0.270 25 Q C -1.529 174.526 176.000 0.093 0.000 1.035 25 Q CA -0.732 55.038 55.803 -0.055 0.000 0.781 25 Q CB 1.593 29.985 28.738 -0.576 0.000 1.261 25 Q HN 0.876 nan 8.270 nan 0.000 0.444 26 H N 0.332 119.412 119.070 0.018 0.000 2.710 26 H HA 0.713 5.270 4.556 0.001 0.000 0.361 26 H C -1.348 173.978 175.328 -0.004 0.000 1.175 26 H CA -1.005 55.061 56.048 0.030 0.000 1.206 26 H CB 2.099 31.873 29.762 0.020 0.000 1.750 26 H HN 0.431 nan 8.280 nan 0.000 0.553 27 S N 2.222 117.934 115.700 0.019 0.000 2.776 27 S HA 0.271 4.741 4.470 0.001 0.000 0.284 27 S C -0.823 173.825 174.600 0.078 0.000 1.160 27 S CA -0.879 57.307 58.200 -0.024 0.000 1.051 27 S CB 0.761 63.942 63.200 -0.033 0.000 1.037 27 S HN 0.895 nan 8.310 nan 0.000 0.485 28 N N 0.580 119.343 118.700 0.105 0.000 3.278 28 N HA 0.433 5.174 4.740 0.001 0.000 0.307 28 N C -0.208 175.342 175.510 0.067 0.000 1.551 28 N CA -0.804 52.304 53.050 0.097 0.000 0.794 28 N CB -0.088 38.475 38.487 0.127 0.000 1.770 28 N HN 0.091 nan 8.380 nan 0.000 0.612 29 D N -0.225 120.210 120.400 0.059 0.000 2.149 29 D HA -0.150 4.490 4.640 0.001 0.000 0.198 29 D C 0.985 177.310 176.300 0.041 0.000 0.990 29 D CA 1.553 55.578 54.000 0.043 0.000 0.839 29 D CB -0.112 40.712 40.800 0.040 0.000 0.948 29 D HN 0.597 nan 8.370 nan 0.000 0.460 30 Q N -0.060 119.774 119.800 0.056 0.000 2.515 30 Q HA 0.269 4.610 4.340 0.001 0.000 0.212 30 Q C 0.974 177.009 176.000 0.058 0.000 0.970 30 Q CA 0.479 56.315 55.803 0.055 0.000 0.941 30 Q CB 0.421 29.196 28.738 0.061 0.000 0.998 30 Q HN 0.244 nan 8.270 nan 0.000 0.518 31 G N -0.515 108.313 108.800 0.047 0.000 2.373 31 G HA2 -0.096 3.864 3.960 0.001 0.000 0.634 31 G HA3 -0.096 3.864 3.960 0.001 0.000 0.634 31 G C -1.256 173.603 174.900 -0.069 0.000 1.267 31 G CA -0.806 44.295 45.100 0.002 0.000 1.008 31 G HN 0.007 nan 8.290 nan 0.000 0.497 32 V N 0.219 120.039 119.914 -0.156 0.000 2.815 32 V HA 0.997 5.117 4.120 0.001 0.000 0.314 32 V C 0.884 176.753 176.094 -0.375 0.000 1.064 32 V CA 0.471 62.567 62.300 -0.340 0.000 0.952 32 V CB 1.492 33.175 31.823 -0.234 0.000 1.020 32 V HN 2.372 nan 8.190 nan 0.000 0.439 33 G N 3.155 111.607 108.800 -0.581 0.000 2.519 33 G HA2 0.639 4.600 3.960 0.001 0.000 0.292 33 G HA3 0.639 4.600 3.960 0.001 0.000 0.292 33 G C -1.446 173.327 174.900 -0.212 0.000 1.507 33 G CA -0.688 44.238 45.100 -0.290 0.000 0.806 33 G HN 0.869 nan 8.290 nan 0.000 0.523 34 M N -0.157 119.377 119.600 -0.109 0.000 2.550 34 M HA 0.936 5.416 4.480 0.001 0.000 0.292 34 M C -0.661 175.681 176.300 0.070 0.000 1.221 34 M CA -1.105 54.168 55.300 -0.046 0.000 0.873 34 M CB 2.483 34.920 32.600 -0.271 0.000 1.727 34 M HN 1.635 nan 8.290 nan 0.000 0.459 35 A N 1.370 124.294 122.820 0.173 0.000 2.594 35 A HA 0.919 5.239 4.320 0.001 0.000 0.295 35 A C -0.943 176.792 177.584 0.251 0.000 1.071 35 A CA -0.551 51.588 52.037 0.169 0.000 0.685 35 A CB 1.381 20.464 19.000 0.138 0.000 1.285 35 A HN 1.352 nan 8.150 nan 0.000 0.405 36 A N 0.525 123.456 122.820 0.186 0.000 2.386 36 A HA 0.515 4.836 4.320 0.001 0.000 0.248 36 A C -0.068 177.661 177.584 0.241 0.000 1.082 36 A CA 0.326 52.478 52.037 0.191 0.000 0.789 36 A CB -0.014 19.034 19.000 0.080 0.000 1.025 36 A HN 0.890 nan 8.150 nan 0.000 0.490 37 D N 1.184 121.752 120.400 0.280 0.000 2.347 37 D HA 0.387 5.027 4.640 0.001 0.000 0.235 37 D C 0.992 177.417 176.300 0.208 0.000 1.149 37 D CA 0.136 54.338 54.000 0.337 0.000 0.850 37 D CB 0.832 41.869 40.800 0.395 0.000 1.061 37 D HN 0.289 nan 8.370 nan 0.000 0.487 38 S N 2.945 118.737 115.700 0.153 0.000 2.356 38 S HA -0.211 4.260 4.470 0.001 0.000 0.223 38 S C 1.363 176.025 174.600 0.103 0.000 1.032 38 S CA 1.346 59.602 58.200 0.092 0.000 1.005 38 S CB -0.312 62.925 63.200 0.062 0.000 0.867 38 S HN 0.796 nan 8.310 nan 0.000 0.449 39 D N 1.587 122.061 120.400 0.123 0.000 2.108 39 D HA -0.168 4.472 4.640 0.001 0.000 0.190 39 D C 2.196 178.583 176.300 0.145 0.000 0.995 39 D CA 2.382 56.452 54.000 0.116 0.000 0.834 39 D CB -0.393 40.477 40.800 0.116 0.000 0.967 39 D HN 0.427 nan 8.370 nan 0.000 0.446 40 S N -1.398 114.419 115.700 0.195 0.000 2.368 40 S HA -0.181 4.289 4.470 0.001 0.000 0.225 40 S C 2.140 176.975 174.600 0.391 0.000 1.030 40 S CA 1.798 60.156 58.200 0.263 0.000 0.999 40 S CB -1.092 62.266 63.200 0.263 0.000 0.844 40 S HN 0.333 nan 8.310 nan 0.000 0.459 41 T N 1.752 116.492 114.554 0.310 0.000 2.708 41 T HA -0.094 4.257 4.350 0.001 0.000 0.266 41 T C 1.977 176.733 174.700 0.094 0.000 1.037 41 T CA 1.685 63.871 62.100 0.143 0.000 1.146 41 T CB -0.517 68.315 68.868 -0.060 0.000 0.865 41 T HN 0.456 nan 8.240 nan 0.000 0.435 42 Q N 1.300 121.139 119.800 0.064 0.000 2.124 42 Q HA -0.027 4.314 4.340 0.001 0.000 0.202 42 Q C 2.047 178.098 176.000 0.085 0.000 0.977 42 Q CA 1.616 57.440 55.803 0.036 0.000 0.850 42 Q CB -0.173 28.580 28.738 0.026 0.000 0.901 42 Q HN 0.450 nan 8.270 nan 0.000 0.429 43 K N -0.600 119.874 120.400 0.122 0.000 2.057 43 K HA -0.047 4.273 4.320 0.001 0.000 0.207 43 K C 2.022 178.717 176.600 0.158 0.000 1.049 43 K CA 1.142 57.501 56.287 0.119 0.000 0.931 43 K CB -0.240 32.325 32.500 0.108 0.000 0.714 43 K HN 0.256 nan 8.250 nan 0.000 0.440 44 A N 1.331 124.309 122.820 0.264 0.000 1.930 44 A HA -0.110 4.211 4.320 0.001 0.000 0.217 44 A C 2.118 179.937 177.584 0.392 0.000 1.175 44 A CA 1.138 53.380 52.037 0.342 0.000 0.627 44 A CB -0.533 18.834 19.000 0.612 0.000 0.815 44 A HN 0.162 nan 8.150 nan 0.000 0.443 45 I N 0.084 120.873 120.570 0.365 0.000 2.226 45 I HA -0.252 3.918 4.170 0.001 0.000 0.245 45 I C 1.773 177.988 176.117 0.163 0.000 1.100 45 I CA 1.501 62.953 61.300 0.254 0.000 1.374 45 I CB -0.402 37.584 38.000 -0.022 0.000 1.057 45 I HN 0.268 nan 8.210 nan 0.000 0.413 46 D N 0.777 121.244 120.400 0.111 0.000 2.117 46 D HA -0.166 4.474 4.640 0.001 0.000 0.198 46 D C 2.135 178.480 176.300 0.075 0.000 0.982 46 D CA 1.181 55.226 54.000 0.075 0.000 0.828 46 D CB -0.167 40.667 40.800 0.056 0.000 0.967 46 D HN 0.152 nan 8.370 nan 0.000 0.464 47 K N 0.291 120.740 120.400 0.082 0.000 2.009 47 K HA -0.101 4.219 4.320 0.001 0.000 0.210 47 K C 2.002 178.631 176.600 0.047 0.000 1.049 47 K CA 0.520 56.837 56.287 0.050 0.000 0.929 47 K CB -0.407 32.111 32.500 0.030 0.000 0.714 47 K HN 0.009 nan 8.250 nan 0.000 0.440 48 I N 0.736 121.350 120.570 0.074 0.000 2.315 48 I HA -0.228 3.942 4.170 0.001 0.000 0.248 48 I C 1.588 177.755 176.117 0.084 0.000 1.117 48 I CA 1.692 63.032 61.300 0.068 0.000 1.404 48 I CB -0.448 37.614 38.000 0.104 0.000 1.071 48 I HN 0.181 nan 8.210 nan 0.000 0.419 49 T N -0.179 114.436 114.554 0.101 0.000 2.746 49 T HA -0.148 4.203 4.350 0.001 0.000 0.267 49 T C 2.075 176.805 174.700 0.050 0.000 1.039 49 T CA 1.819 63.964 62.100 0.076 0.000 1.142 49 T CB -0.284 68.623 68.868 0.066 0.000 0.866 49 T HN 0.356 nan 8.240 nan 0.000 0.444 50 S N 0.730 116.456 115.700 0.044 0.000 2.356 50 S HA -0.080 4.390 4.470 0.001 0.000 0.223 50 S C 2.019 176.635 174.600 0.026 0.000 1.032 50 S CA 1.079 59.297 58.200 0.031 0.000 1.005 50 S CB -0.229 62.988 63.200 0.027 0.000 0.867 50 S HN 0.487 nan 8.310 nan 0.000 0.449 51 K N 1.154 121.569 120.400 0.025 0.000 2.063 51 K HA -0.113 4.207 4.320 0.001 0.000 0.208 51 K C 1.964 178.577 176.600 0.021 0.000 1.048 51 K CA 1.401 57.699 56.287 0.018 0.000 0.928 51 K CB -0.298 32.208 32.500 0.009 0.000 0.713 51 K HN 0.178 nan 8.250 nan 0.000 0.442 52 V N 2.288 122.219 119.914 0.029 0.000 2.255 52 V HA -0.289 3.831 4.120 0.001 0.000 0.247 52 V C 2.053 178.159 176.094 0.022 0.000 1.051 52 V CA 2.057 64.374 62.300 0.028 0.000 1.018 52 V CB -0.688 31.158 31.823 0.038 0.000 0.641 52 V HN 0.423 nan 8.190 nan 0.000 0.445 53 N N 0.744 119.458 118.700 0.022 0.000 2.069 53 N HA -0.154 4.586 4.740 0.001 0.000 0.191 53 N C 1.677 177.196 175.510 0.014 0.000 1.031 53 N CA 1.530 54.590 53.050 0.017 0.000 0.852 53 N CB -0.662 37.835 38.487 0.017 0.000 1.018 53 N HN 0.491 nan 8.380 nan 0.000 0.423 54 N N 1.108 119.818 118.700 0.017 0.000 2.166 54 N HA -0.033 4.708 4.740 0.001 0.000 0.186 54 N C 1.958 177.479 175.510 0.018 0.000 1.019 54 N CA 0.489 53.549 53.050 0.018 0.000 0.856 54 N CB -0.196 38.303 38.487 0.019 0.000 0.993 54 N HN 0.315 nan 8.380 nan 0.000 0.426 55 I N 0.584 121.165 120.570 0.018 0.000 2.179 55 I HA -0.223 3.947 4.170 0.001 0.000 0.242 55 I C 2.142 178.267 176.117 0.013 0.000 1.088 55 I CA 0.801 62.113 61.300 0.019 0.000 1.357 55 I CB -0.268 37.743 38.000 0.018 0.000 1.051 55 I HN -0.104 nan 8.210 nan 0.000 0.409 56 V N 0.900 120.818 119.914 0.007 0.000 2.287 56 V HA -0.357 3.763 4.120 0.001 0.000 0.248 56 V C 2.179 178.267 176.094 -0.009 0.000 1.053 56 V CA 2.489 64.787 62.300 -0.003 0.000 1.027 56 V CB -0.687 31.135 31.823 -0.002 0.000 0.646 56 V HN 0.497 nan 8.190 nan 0.000 0.447 57 D N -0.454 119.945 120.400 -0.001 0.000 2.144 57 D HA -0.183 4.457 4.640 0.001 0.000 0.200 57 D C 2.112 178.412 176.300 -0.001 0.000 0.978 57 D CA 1.098 55.096 54.000 -0.003 0.000 0.833 57 D CB -0.030 40.773 40.800 0.004 0.000 0.961 57 D HN 0.183 nan 8.370 nan 0.000 0.470 58 K N -0.795 119.612 120.400 0.011 0.000 2.228 58 K HA 0.160 4.481 4.320 0.001 0.000 0.202 58 K C 1.500 178.109 176.600 0.015 0.000 1.051 58 K CA 0.722 57.025 56.287 0.026 0.000 0.960 58 K CB 0.171 32.699 32.500 0.047 0.000 0.743 58 K HN 0.203 nan 8.250 nan 0.000 0.458 59 M N 0.205 119.801 119.600 -0.007 0.000 2.337 59 M HA 0.077 4.557 4.480 0.001 0.000 0.256 59 M C 0.617 176.852 176.300 -0.109 0.000 1.075 59 M CA 0.407 55.681 55.300 -0.044 0.000 1.024 59 M CB -0.076 32.525 32.600 0.000 0.000 1.429 59 M HN 0.274 nan 8.290 nan 0.000 0.497 60 N N 0.766 119.413 118.700 -0.088 0.000 2.461 60 N HA -0.042 4.699 4.740 0.001 0.000 0.188 60 N C 0.570 175.995 175.510 -0.142 0.000 1.134 60 N CA -0.037 52.949 53.050 -0.106 0.000 0.878 60 N CB 0.258 38.703 38.487 -0.070 0.000 0.972 60 N HN 0.196 nan 8.380 nan 0.000 0.456 61 K N 2.380 122.678 120.400 -0.169 0.000 2.339 61 K HA -0.020 4.300 4.320 0.001 0.000 0.286 61 K C 0.288 176.727 176.600 -0.268 0.000 1.050 61 K CA -0.538 55.643 56.287 -0.177 0.000 0.956 61 K CB 0.741 33.159 32.500 -0.138 0.000 0.990 61 K HN 0.261 nan 8.250 nan 0.000 0.475 62 Q N 3.621 123.285 119.800 -0.225 0.000 2.312 62 Q HA 0.135 4.475 4.340 0.001 0.000 0.236 62 Q C -1.112 174.762 176.000 -0.210 0.000 0.965 62 Q CA -0.587 55.033 55.803 -0.305 0.000 0.894 62 Q CB 0.636 29.232 28.738 -0.237 0.000 1.225 62 Q HN 0.580 nan 8.270 nan 0.000 0.478 63 Y N -1.842 118.367 120.300 -0.151 0.000 2.485 63 Y HA 0.760 5.310 4.550 0.000 0.000 0.345 63 Y C -0.290 175.595 175.900 -0.026 0.000 0.998 63 Y CA -1.313 56.746 58.100 -0.069 0.000 1.059 63 Y CB 1.313 39.752 38.460 -0.035 0.000 1.234 63 Y HN 0.729 nan 8.280 nan 0.000 0.461 64 G N 3.314 112.246 108.800 0.220 0.000 2.335 64 G HA2 0.624 4.584 3.960 0.001 0.000 0.316 64 G HA3 0.624 4.584 3.960 0.001 0.000 0.316 64 G C -1.292 173.717 174.900 0.182 0.000 1.129 64 G CA -0.859 44.325 45.100 0.140 0.000 0.899 64 G HN 0.712 nan 8.290 nan 0.000 0.448 65 I N 2.961 123.618 120.570 0.145 0.000 2.439 65 I HA 0.327 4.497 4.170 0.001 0.000 0.285 65 I C -0.432 175.683 176.117 -0.002 0.000 1.021 65 I CA -0.567 60.801 61.300 0.114 0.000 1.091 65 I CB 2.013 40.112 38.000 0.165 0.000 1.242 65 I HN 0.221 nan 8.210 nan 0.000 0.439 66 I N 4.930 125.429 120.570 -0.119 0.000 2.359 66 I HA 0.151 4.322 4.170 0.001 0.000 0.294 66 I C 0.160 176.017 176.117 -0.433 0.000 0.987 66 I CA -0.395 60.707 61.300 -0.330 0.000 1.225 66 I CB 1.399 39.075 38.000 -0.540 0.000 1.366 66 I HN 0.497 nan 8.210 nan 0.000 0.466 67 D N 6.083 126.330 120.400 -0.255 0.000 2.600 67 D HA 0.063 4.703 4.640 0.001 0.000 0.226 67 D C 0.173 176.359 176.300 -0.190 0.000 1.119 67 D CA -0.075 53.840 54.000 -0.142 0.000 1.051 67 D CB -0.319 40.444 40.800 -0.063 0.000 1.106 67 D HN 0.355 nan 8.370 nan 0.000 0.491 68 H N 0.653 119.664 119.070 -0.098 0.000 2.948 68 H HA 0.105 4.661 4.556 0.001 0.000 0.351 68 H C 0.513 175.515 175.328 -0.543 0.000 1.079 68 H CA 0.340 56.193 56.048 -0.326 0.000 1.407 68 H CB 0.672 30.169 29.762 -0.442 0.000 1.373 68 H HN 0.262 nan 8.280 nan 0.000 0.605 69 E N 1.865 121.812 120.200 -0.421 0.000 2.216 69 E HA 0.302 4.652 4.350 0.001 0.000 0.279 69 E C -0.924 175.296 176.600 -0.633 0.000 0.997 69 E CA -0.400 55.780 56.400 -0.367 0.000 0.817 69 E CB 1.058 30.660 29.700 -0.162 0.000 1.096 69 E HN 0.290 nan 8.360 nan 0.000 0.393 70 F N 0.712 120.690 119.950 0.047 0.000 2.551 70 F HA 0.243 4.770 4.527 0.000 0.000 0.316 70 F C 0.733 176.546 175.800 0.021 0.000 1.089 70 F CA -0.922 57.096 58.000 0.030 0.000 0.915 70 F CB 1.737 40.754 39.000 0.028 0.000 1.186 70 F HN 0.378 nan 8.300 nan 0.000 0.456 71 S N 0.825 116.643 115.700 0.196 0.000 2.641 71 S HA 0.207 4.678 4.470 0.001 0.000 0.261 71 S C 0.935 175.598 174.600 0.104 0.000 1.257 71 S CA -0.560 57.707 58.200 0.112 0.000 0.983 71 S CB 0.756 64.003 63.200 0.079 0.000 0.990 71 S HN 0.612 nan 8.310 nan 0.000 0.572 72 E N 0.783 121.022 120.200 0.066 0.000 2.118 72 E HA -0.127 4.223 4.350 0.001 0.000 0.195 72 E C 1.550 178.174 176.600 0.040 0.000 0.992 72 E CA 1.368 57.797 56.400 0.049 0.000 0.804 72 E CB -0.607 29.113 29.700 0.034 0.000 0.741 72 E HN 0.830 nan 8.360 nan 0.000 0.458 73 I N -1.374 119.220 120.570 0.040 0.000 3.864 73 I HA 0.205 4.375 4.170 0.001 0.000 0.326 73 I C 0.206 176.339 176.117 0.027 0.000 1.444 73 I CA 0.172 61.488 61.300 0.027 0.000 1.195 73 I CB -0.082 37.932 38.000 0.022 0.000 1.124 73 I HN -0.229 nan 8.210 nan 0.000 0.407 74 E N 1.188 121.412 120.200 0.041 0.000 3.157 74 E HA 0.052 4.402 4.350 0.001 0.000 0.203 74 E C 1.282 177.837 176.600 -0.074 0.000 0.982 74 E CA 0.171 56.583 56.400 0.019 0.000 1.217 74 E CB 0.693 30.477 29.700 0.140 0.000 1.123 74 E HN 0.562 nan 8.360 nan 0.000 0.457 75 T N -1.569 112.951 114.554 -0.057 0.000 2.867 75 T HA -0.121 4.229 4.350 0.001 0.000 0.268 75 T C 1.852 176.470 174.700 -0.136 0.000 1.057 75 T CA 0.703 62.752 62.100 -0.086 0.000 1.136 75 T CB 0.029 68.872 68.868 -0.041 0.000 0.874 75 T HN 0.091 nan 8.240 nan 0.000 0.466 76 R N 0.127 120.557 120.500 -0.117 0.000 2.073 76 R HA 0.183 4.523 4.340 0.001 0.000 0.229 76 R C 2.443 178.632 176.300 -0.185 0.000 1.120 76 R CA 1.094 57.123 56.100 -0.119 0.000 0.967 76 R CB -0.619 29.634 30.300 -0.078 0.000 0.862 76 R HN 0.274 nan 8.270 nan 0.000 0.436 77 L N 1.692 122.774 121.223 -0.234 0.000 2.046 77 L HA -0.181 4.160 4.340 0.001 0.000 0.208 77 L C 1.773 178.249 176.870 -0.656 0.000 1.077 77 L CA 1.787 56.428 54.840 -0.333 0.000 0.747 77 L CB -0.847 41.061 42.059 -0.253 0.000 0.896 77 L HN 0.224 nan 8.230 nan 0.000 0.432 78 N N -1.139 117.031 118.700 -0.884 0.000 2.069 78 N HA -0.242 4.498 4.740 0.001 0.000 0.191 78 N C 1.903 177.175 175.510 -0.397 0.000 1.031 78 N CA 1.696 54.157 53.050 -0.982 0.000 0.852 78 N CB -0.104 38.058 38.487 -0.541 0.000 1.018 78 N HN 0.404 nan 8.380 nan 0.000 0.423 79 M N 0.376 119.826 119.600 -0.250 0.000 2.175 79 M HA -0.102 4.379 4.480 0.001 0.000 0.264 79 M C 2.065 178.298 176.300 -0.112 0.000 1.063 79 M CA 1.143 56.363 55.300 -0.133 0.000 1.119 79 M CB -0.152 32.389 32.600 -0.097 0.000 1.377 79 M HN 0.227 nan 8.290 nan 0.000 0.415 80 I N 0.224 120.713 120.570 -0.136 0.000 2.226 80 I HA -0.305 3.865 4.170 0.001 0.000 0.245 80 I C 2.176 178.255 176.117 -0.062 0.000 1.100 80 I CA 1.225 62.471 61.300 -0.090 0.000 1.374 80 I CB -0.551 37.395 38.000 -0.089 0.000 1.057 80 I HN 0.373 nan 8.210 nan 0.000 0.413 81 N N 1.296 119.945 118.700 -0.086 0.000 2.120 81 N HA -0.191 4.549 4.740 0.001 0.000 0.188 81 N C 1.609 177.146 175.510 0.045 0.000 1.024 81 N CA 1.533 54.595 53.050 0.020 0.000 0.852 81 N CB -0.117 38.436 38.487 0.111 0.000 1.003 81 N HN 0.168 nan 8.380 nan 0.000 0.424 82 N N 0.676 119.383 118.700 0.012 0.000 2.104 82 N HA -0.181 4.559 4.740 0.001 0.000 0.190 82 N C 1.482 177.001 175.510 0.014 0.000 1.024 82 N CA 0.855 53.923 53.050 0.029 0.000 0.853 82 N CB -0.354 38.140 38.487 0.012 0.000 1.008 82 N HN 0.480 nan 8.380 nan 0.000 0.424 83 K N 1.111 121.506 120.400 -0.008 0.000 2.032 83 K HA -0.091 4.229 4.320 0.001 0.000 0.209 83 K C 2.018 178.612 176.600 -0.010 0.000 1.048 83 K CA 1.101 57.379 56.287 -0.014 0.000 0.927 83 K CB -0.181 32.303 32.500 -0.027 0.000 0.712 83 K HN 0.077 nan 8.250 nan 0.000 0.441 84 I N 1.586 122.154 120.570 -0.002 0.000 2.099 84 I HA -0.317 3.853 4.170 0.001 0.000 0.239 84 I C 1.965 178.081 176.117 -0.002 0.000 1.066 84 I CA 1.580 62.880 61.300 -0.000 0.000 1.324 84 I CB -0.538 37.475 38.000 0.023 0.000 1.037 84 I HN 0.244 nan 8.210 nan 0.000 0.401 85 D N 1.001 121.418 120.400 0.027 0.000 2.104 85 D HA -0.191 4.449 4.640 0.001 0.000 0.194 85 D C 1.824 178.131 176.300 0.012 0.000 0.994 85 D CA 1.415 55.434 54.000 0.031 0.000 0.830 85 D CB -0.506 40.340 40.800 0.076 0.000 0.959 85 D HN 0.331 nan 8.370 nan 0.000 0.452 86 D N 0.227 120.637 120.400 0.016 0.000 2.117 86 D HA -0.118 4.522 4.640 0.001 0.000 0.197 86 D C 2.134 178.430 176.300 -0.007 0.000 0.987 86 D CA 0.795 54.803 54.000 0.014 0.000 0.829 86 D CB -0.105 40.701 40.800 0.011 0.000 0.961 86 D HN 0.172 nan 8.370 nan 0.000 0.460 87 Q N 0.142 119.924 119.800 -0.029 0.000 2.123 87 Q HA 0.035 4.376 4.340 0.001 0.000 0.199 87 Q C 2.586 178.537 176.000 -0.082 0.000 0.966 87 Q CA 0.252 56.022 55.803 -0.054 0.000 0.845 87 Q CB -0.122 28.579 28.738 -0.063 0.000 0.907 87 Q HN 0.418 nan 8.270 nan 0.000 0.439 88 I N 0.701 121.211 120.570 -0.101 0.000 2.163 88 I HA -0.331 3.840 4.170 0.001 0.000 0.243 88 I C 2.692 178.731 176.117 -0.130 0.000 1.085 88 I CA 1.374 62.572 61.300 -0.170 0.000 1.347 88 I CB -0.251 37.584 38.000 -0.276 0.000 1.044 88 I HN 0.292 nan 8.210 nan 0.000 0.408 89 Q N 0.763 120.518 119.800 -0.075 0.000 2.020 89 Q HA -0.254 4.086 4.340 0.001 0.000 0.202 89 Q C 1.772 177.851 176.000 0.132 0.000 0.982 89 Q CA 2.043 57.903 55.803 0.095 0.000 0.838 89 Q CB 0.045 28.860 28.738 0.127 0.000 0.899 89 Q HN 0.415 nan 8.270 nan 0.000 0.423 90 D N 0.256 120.694 120.400 0.063 0.000 2.117 90 D HA -0.139 4.501 4.640 0.001 0.000 0.197 90 D C 1.849 178.191 176.300 0.069 0.000 0.987 90 D CA 1.062 55.100 54.000 0.063 0.000 0.829 90 D CB -0.132 40.677 40.800 0.014 0.000 0.961 90 D HN 0.337 nan 8.370 nan 0.000 0.460 91 I N -0.785 119.776 120.570 -0.016 0.000 2.163 91 I HA -0.210 3.961 4.170 0.001 0.000 0.240 91 I C 2.154 178.263 176.117 -0.013 0.000 1.081 91 I CA 0.927 62.174 61.300 -0.088 0.000 1.353 91 I CB -0.236 37.596 38.000 -0.281 0.000 1.054 91 I HN 0.086 nan 8.210 nan 0.000 0.407 92 W N 0.755 122.101 121.300 0.076 0.000 2.363 92 W HA -0.182 4.478 4.660 0.000 0.000 0.296 92 W C 2.745 179.342 176.519 0.130 0.000 1.212 92 W CA 1.122 58.539 57.345 0.120 0.000 1.260 92 W CB -0.532 29.037 29.460 0.182 0.000 1.131 92 W HN -0.003 nan 8.180 nan 0.000 0.530 93 T N -0.619 114.148 114.554 0.356 0.000 2.788 93 T HA -0.300 4.050 4.350 0.001 0.000 0.268 93 T C 1.297 176.115 174.700 0.196 0.000 1.044 93 T CA 1.606 63.852 62.100 0.244 0.000 1.139 93 T CB -0.671 68.312 68.868 0.192 0.000 0.867 93 T HN 0.226 nan 8.240 nan 0.000 0.454 94 Y N 2.810 123.160 120.300 0.084 0.000 2.145 94 Y HA -0.172 4.378 4.550 0.000 0.000 0.286 94 Y C 2.190 178.121 175.900 0.053 0.000 1.145 94 Y CA 1.320 59.445 58.100 0.042 0.000 1.148 94 Y CB -0.502 37.956 38.460 -0.003 0.000 0.981 94 Y HN 0.100 nan 8.280 nan 0.000 0.507 95 N N 0.711 119.443 118.700 0.055 0.000 2.104 95 N HA -0.201 4.539 4.740 0.001 0.000 0.190 95 N C 2.011 177.521 175.510 -0.000 0.000 1.024 95 N CA 1.629 54.673 53.050 -0.009 0.000 0.853 95 N CB -0.920 37.653 38.487 0.142 0.000 1.008 95 N HN 0.549 nan 8.380 nan 0.000 0.424 96 A N 1.448 124.332 122.820 0.107 0.000 1.858 96 A HA -0.157 4.164 4.320 0.001 0.000 0.216 96 A C 2.138 179.719 177.584 -0.006 0.000 1.190 96 A CA 1.513 53.598 52.037 0.080 0.000 0.617 96 A CB -0.660 18.410 19.000 0.118 0.000 0.827 96 A HN 0.330 nan 8.150 nan 0.000 0.443 97 E N -0.427 119.752 120.200 -0.035 0.000 2.058 97 E HA -0.170 4.181 4.350 0.001 0.000 0.194 97 E C 1.971 178.495 176.600 -0.127 0.000 0.997 97 E CA 1.108 57.469 56.400 -0.065 0.000 0.801 97 E CB -0.232 29.438 29.700 -0.049 0.000 0.746 97 E HN 0.403 nan 8.360 nan 0.000 0.450 98 L N 0.602 121.664 121.223 -0.268 0.000 2.083 98 L HA -0.154 4.186 4.340 0.001 0.000 0.209 98 L C 2.540 179.321 176.870 -0.148 0.000 1.083 98 L CA 1.002 55.676 54.840 -0.277 0.000 0.752 98 L CB -0.879 40.854 42.059 -0.543 0.000 0.899 98 L HN 0.247 nan 8.230 nan 0.000 0.433 99 L N -0.458 120.698 121.223 -0.111 0.000 2.012 99 L HA -0.177 4.163 4.340 0.001 0.000 0.210 99 L C 2.460 179.311 176.870 -0.032 0.000 1.073 99 L CA 1.621 56.434 54.840 -0.046 0.000 0.748 99 L CB -0.554 41.502 42.059 -0.006 0.000 0.891 99 L HN -0.055 nan 8.230 nan 0.000 0.431 100 V N -0.425 119.471 119.914 -0.031 0.000 2.307 100 V HA -0.286 3.834 4.120 0.001 0.000 0.245 100 V C 2.549 178.629 176.094 -0.023 0.000 1.045 100 V CA 1.958 64.247 62.300 -0.019 0.000 1.024 100 V CB -0.511 31.305 31.823 -0.012 0.000 0.651 100 V HN 0.437 nan 8.190 nan 0.000 0.449 101 L N -0.995 120.207 121.223 -0.035 0.000 2.017 101 L HA -0.189 4.151 4.340 0.001 0.000 0.208 101 L C 2.443 179.298 176.870 -0.025 0.000 1.073 101 L CA 1.198 56.020 54.840 -0.029 0.000 0.745 101 L CB -0.621 41.416 42.059 -0.037 0.000 0.894 101 L HN 0.291 nan 8.230 nan 0.000 0.432 102 L N -0.493 120.711 121.223 -0.033 0.000 2.056 102 L HA -0.157 4.183 4.340 0.001 0.000 0.207 102 L C 2.666 179.527 176.870 -0.015 0.000 1.078 102 L CA 1.606 56.433 54.840 -0.023 0.000 0.749 102 L CB -0.888 41.154 42.059 -0.028 0.000 0.901 102 L HN 0.191 nan 8.230 nan 0.000 0.433 103 E N -0.485 119.706 120.200 -0.015 0.000 2.150 103 E HA -0.137 4.213 4.350 0.001 0.000 0.193 103 E C 1.963 178.555 176.600 -0.012 0.000 0.985 103 E CA 0.541 56.934 56.400 -0.011 0.000 0.814 103 E CB -0.324 29.371 29.700 -0.008 0.000 0.752 103 E HN 0.452 nan 8.360 nan 0.000 0.466 104 N N 1.070 119.763 118.700 -0.011 0.000 2.149 104 N HA -0.182 4.559 4.740 0.001 0.000 0.188 104 N C 1.817 177.323 175.510 -0.007 0.000 1.019 104 N CA 1.025 54.070 53.050 -0.009 0.000 0.857 104 N CB -0.279 38.204 38.487 -0.008 0.000 0.997 104 N HN 0.137 nan 8.380 nan 0.000 0.426 105 Q N 1.400 121.197 119.800 -0.006 0.000 2.050 105 Q HA -0.012 4.328 4.340 0.001 0.000 0.202 105 Q C 1.606 177.610 176.000 0.007 0.000 0.980 105 Q CA 1.634 57.437 55.803 0.001 0.000 0.840 105 Q CB -0.047 28.691 28.738 -0.001 0.000 0.898 105 Q HN 0.278 nan 8.270 nan 0.000 0.424 106 K N -0.947 119.454 120.400 0.001 0.000 2.057 106 K HA -0.094 4.226 4.320 0.001 0.000 0.207 106 K C 2.169 178.750 176.600 -0.032 0.000 1.049 106 K CA 1.657 57.944 56.287 0.000 0.000 0.931 106 K CB -0.243 32.254 32.500 -0.005 0.000 0.714 106 K HN 0.222 nan 8.250 nan 0.000 0.440 107 T N 2.051 116.576 114.554 -0.048 0.000 2.708 107 T HA -0.109 4.242 4.350 0.001 0.000 0.266 107 T C 1.861 176.514 174.700 -0.078 0.000 1.037 107 T CA 1.129 63.166 62.100 -0.105 0.000 1.146 107 T CB -0.224 68.606 68.868 -0.064 0.000 0.865 107 T HN 0.107 nan 8.240 nan 0.000 0.435 108 L N 0.869 122.098 121.223 0.010 0.000 2.046 108 L HA -0.123 4.217 4.340 0.001 0.000 0.208 108 L C 2.449 179.349 176.870 0.050 0.000 1.077 108 L CA 1.194 56.068 54.840 0.055 0.000 0.747 108 L CB -0.588 41.485 42.059 0.024 0.000 0.896 108 L HN 0.183 nan 8.230 nan 0.000 0.432 109 D N -0.358 120.072 120.400 0.049 0.000 2.183 109 D HA -0.186 4.455 4.640 0.001 0.000 0.203 109 D C 2.029 178.352 176.300 0.037 0.000 0.969 109 D CA 0.949 55.029 54.000 0.134 0.000 0.842 109 D CB 0.127 41.050 40.800 0.204 0.000 0.957 109 D HN 0.400 nan 8.370 nan 0.000 0.484 110 E N -0.126 120.019 120.200 -0.093 0.000 2.106 110 E HA -0.184 4.167 4.350 0.001 0.000 0.192 110 E C 1.884 178.316 176.600 -0.280 0.000 0.984 110 E CA 0.834 57.089 56.400 -0.242 0.000 0.806 110 E CB 0.125 29.675 29.700 -0.250 0.000 0.750 110 E HN 0.299 nan 8.360 nan 0.000 0.458 111 H N 0.263 119.246 119.070 -0.145 0.000 2.353 111 H HA -0.123 4.434 4.556 0.001 0.000 0.300 111 H C 1.838 177.051 175.328 -0.191 0.000 1.090 111 H CA 1.636 57.619 56.048 -0.108 0.000 1.327 111 H CB -0.211 29.477 29.762 -0.124 0.000 1.383 111 H HN 0.322 nan 8.280 nan 0.000 0.508 112 D N 0.600 120.984 120.400 -0.026 0.000 2.104 112 D HA -0.102 4.539 4.640 0.001 0.000 0.194 112 D C 2.282 178.463 176.300 -0.198 0.000 0.994 112 D CA 1.397 55.366 54.000 -0.051 0.000 0.830 112 D CB -0.162 40.696 40.800 0.096 0.000 0.959 112 D HN 0.295 nan 8.370 nan 0.000 0.452 113 A N 0.368 122.888 122.820 -0.500 0.000 1.933 113 A HA -0.181 4.139 4.320 0.001 0.000 0.218 113 A C 2.084 179.358 177.584 -0.516 0.000 1.175 113 A CA 1.488 52.970 52.037 -0.925 0.000 0.628 113 A CB -0.595 17.348 19.000 -1.761 0.000 0.814 113 A HN 0.229 nan 8.150 nan 0.000 0.444 114 N N 0.197 118.610 118.700 -0.479 0.000 2.166 114 N HA -0.116 4.625 4.740 0.001 0.000 0.186 114 N C 1.670 176.832 175.510 -0.579 0.000 1.019 114 N CA 1.555 54.294 53.050 -0.518 0.000 0.856 114 N CB -0.504 37.588 38.487 -0.658 0.000 0.993 114 N HN 0.289 nan 8.380 nan 0.000 0.426 115 V N 1.466 121.047 119.914 -0.556 0.000 2.307 115 V HA -0.176 3.944 4.120 0.001 0.000 0.245 115 V C 2.168 178.160 176.094 -0.171 0.000 1.045 115 V CA 1.479 63.547 62.300 -0.387 0.000 1.024 115 V CB -0.681 30.969 31.823 -0.288 0.000 0.651 115 V HN 0.303 nan 8.190 nan 0.000 0.449 116 N N 1.020 119.647 118.700 -0.122 0.000 2.104 116 N HA -0.188 4.552 4.740 0.001 0.000 0.190 116 N C 1.590 177.146 175.510 0.076 0.000 1.024 116 N CA 1.792 54.865 53.050 0.038 0.000 0.853 116 N CB -0.269 38.266 38.487 0.080 0.000 1.008 116 N HN 0.432 nan 8.380 nan 0.000 0.424 117 N N 0.103 118.776 118.700 -0.044 0.000 2.244 117 N HA -0.116 4.625 4.740 0.001 0.000 0.183 117 N C 1.560 177.082 175.510 0.020 0.000 1.016 117 N CA 0.497 53.538 53.050 -0.015 0.000 0.866 117 N CB -0.422 38.015 38.487 -0.083 0.000 0.980 117 N HN 0.282 nan 8.380 nan 0.000 0.430 118 L N 0.235 121.445 121.223 -0.022 0.000 2.027 118 L HA -0.110 4.230 4.340 0.001 0.000 0.206 118 L C 2.191 179.117 176.870 0.094 0.000 1.074 118 L CA 1.466 56.305 54.840 -0.002 0.000 0.745 118 L CB -1.038 40.956 42.059 -0.108 0.000 0.898 118 L HN 0.118 nan 8.230 nan 0.000 0.433 119 Y N 0.471 120.792 120.300 0.035 0.000 2.128 119 Y HA -0.302 4.249 4.550 0.001 0.000 0.284 119 Y C 2.414 178.457 175.900 0.237 0.000 1.154 119 Y CA 2.247 60.465 58.100 0.196 0.000 1.149 119 Y CB -0.297 38.304 38.460 0.235 0.000 0.976 119 Y HN 0.344 nan 8.280 nan 0.000 0.505 120 N N 0.574 119.472 118.700 0.330 0.000 2.309 120 N HA -0.175 4.565 4.740 0.001 0.000 0.182 120 N C 1.791 177.331 175.510 0.051 0.000 1.018 120 N CA 1.307 54.474 53.050 0.195 0.000 0.876 120 N CB -0.343 38.261 38.487 0.196 0.000 0.972 120 N HN 0.475 nan 8.380 nan 0.000 0.434 121 K N 0.937 121.362 120.400 0.042 0.000 2.057 121 K HA -0.023 4.298 4.320 0.001 0.000 0.206 121 K C 1.718 178.282 176.600 -0.060 0.000 1.050 121 K CA 0.789 57.083 56.287 0.010 0.000 0.935 121 K CB 0.132 32.656 32.500 0.041 0.000 0.715 121 K HN -0.123 nan 8.250 nan 0.000 0.439 122 V N 1.780 121.624 119.914 -0.116 0.000 2.453 122 V HA -0.196 3.925 4.120 0.001 0.000 0.247 122 V C 2.410 178.142 176.094 -0.604 0.000 1.048 122 V CA 1.758 63.873 62.300 -0.308 0.000 1.049 122 V CB -0.420 31.234 31.823 -0.281 0.000 0.672 122 V HN 0.397 nan 8.190 nan 0.000 0.457 123 K N 0.070 120.124 120.400 -0.576 0.000 2.063 123 K HA -0.216 4.104 4.320 0.001 0.000 0.208 123 K C 2.412 178.876 176.600 -0.227 0.000 1.048 123 K CA 1.607 57.624 56.287 -0.450 0.000 0.928 123 K CB -0.120 32.356 32.500 -0.040 0.000 0.713 123 K HN 0.306 nan 8.250 nan 0.000 0.442 124 R N -0.272 120.151 120.500 -0.129 0.000 2.075 124 R HA -0.083 4.257 4.340 0.001 0.000 0.232 124 R C 2.358 178.626 176.300 -0.053 0.000 1.126 124 R CA 1.221 57.289 56.100 -0.054 0.000 0.963 124 R CB -0.262 30.029 30.300 -0.014 0.000 0.858 124 R HN 0.262 nan 8.270 nan 0.000 0.435 125 A N 1.107 123.876 122.820 -0.086 0.000 1.877 125 A HA -0.143 4.177 4.320 0.001 0.000 0.216 125 A C 2.147 179.729 177.584 -0.004 0.000 1.186 125 A CA 1.168 53.195 52.037 -0.017 0.000 0.620 125 A CB -0.597 18.381 19.000 -0.037 0.000 0.822 125 A HN 0.207 nan 8.150 nan 0.000 0.443 126 L N -1.318 119.755 121.223 -0.250 0.000 2.083 126 L HA 0.009 4.350 4.340 0.001 0.000 0.209 126 L C 2.039 178.893 176.870 -0.027 0.000 1.083 126 L CA 0.706 55.364 54.840 -0.302 0.000 0.752 126 L CB -1.325 40.417 42.059 -0.529 0.000 0.899 126 L HN 0.708 nan 8.230 nan 0.000 0.433 127 G N 0.480 109.263 108.800 -0.028 0.000 2.574 127 G HA2 -0.412 3.549 3.960 0.001 0.000 0.286 127 G HA3 -0.412 3.549 3.960 0.001 0.000 0.286 127 G C 0.647 175.588 174.900 0.068 0.000 1.212 127 G CA 0.544 45.670 45.100 0.043 0.000 0.979 127 G HN 0.456 nan 8.290 nan 0.000 0.557 128 S N 0.605 116.376 115.700 0.119 0.000 2.660 128 S HA 0.195 4.666 4.470 0.001 0.000 0.227 128 S C 1.186 175.952 174.600 0.277 0.000 0.948 128 S CA 0.738 59.044 58.200 0.176 0.000 0.948 128 S CB 0.078 63.370 63.200 0.154 0.000 0.779 128 S HN 0.564 nan 8.310 nan 0.000 0.487 129 N N 1.851 120.680 118.700 0.214 0.000 2.398 129 N HA 0.339 5.079 4.740 0.001 0.000 0.188 129 N C 0.264 175.760 175.510 -0.022 0.000 1.122 129 N CA 0.449 53.660 53.050 0.268 0.000 0.866 129 N CB 0.665 39.359 38.487 0.345 0.000 0.970 129 N HN 0.639 nan 8.380 nan 0.000 0.462 130 A N 0.572 123.273 122.820 -0.197 0.000 2.610 130 A HA 0.691 5.012 4.320 0.001 0.000 0.291 130 A C -1.151 176.214 177.584 -0.365 0.000 1.086 130 A CA -0.758 50.958 52.037 -0.535 0.000 0.677 130 A CB 1.212 20.052 19.000 -0.266 0.000 1.278 130 A HN 0.146 nan 8.150 nan 0.000 0.414 131 M N -0.288 119.085 119.600 -0.378 0.000 2.465 131 M HA 0.754 5.235 4.480 0.001 0.000 0.316 131 M C -0.847 175.447 176.300 -0.010 0.000 1.121 131 M CA -0.100 55.152 55.300 -0.081 0.000 0.934 131 M CB 1.631 34.229 32.600 -0.002 0.000 1.692 131 M HN 0.536 nan 8.290 nan 0.000 0.444 132 E N 2.117 122.329 120.200 0.021 0.000 2.316 132 E HA 0.047 4.397 4.350 0.001 0.000 0.275 132 E C -0.202 176.372 176.600 -0.043 0.000 1.029 132 E CA -0.191 56.167 56.400 -0.070 0.000 0.871 132 E CB 0.841 30.525 29.700 -0.026 0.000 1.022 132 E HN 0.807 nan 8.360 nan 0.000 0.418 133 D N 2.727 123.093 120.400 -0.057 0.000 2.340 133 D HA 0.001 4.641 4.640 0.001 0.000 0.220 133 D C 1.153 177.458 176.300 0.008 0.000 1.039 133 D CA 0.554 54.548 54.000 -0.010 0.000 0.866 133 D CB 0.215 41.016 40.800 0.001 0.000 0.913 133 D HN 0.715 nan 8.370 nan 0.000 0.523 134 G N 0.866 109.668 108.800 0.005 0.000 2.159 134 G HA2 -0.326 3.634 3.960 0.001 0.000 0.256 134 G HA3 -0.326 3.634 3.960 0.001 0.000 0.256 134 G C 0.839 175.829 174.900 0.150 0.000 0.977 134 G CA 0.465 45.575 45.100 0.017 0.000 0.652 134 G HN 0.478 nan 8.290 nan 0.000 0.531 135 K N -0.612 119.877 120.400 0.148 0.000 2.469 135 K HA 0.455 4.775 4.320 0.001 0.000 0.204 135 K C 1.535 178.156 176.600 0.036 0.000 1.047 135 K CA 0.339 56.700 56.287 0.122 0.000 1.072 135 K CB 1.146 33.680 32.500 0.056 0.000 0.863 135 K HN 1.185 nan 8.250 nan 0.000 0.530 136 G N 0.987 109.877 108.800 0.150 0.000 2.192 136 G HA2 -0.201 3.759 3.960 0.001 0.000 0.193 136 G HA3 -0.201 3.759 3.960 0.001 0.000 0.193 136 G C 0.147 175.146 174.900 0.164 0.000 0.999 136 G CA -0.455 44.702 45.100 0.094 0.000 0.659 136 G HN 0.276 nan 8.290 nan 0.000 0.503 137 C N 0.146 119.461 119.300 0.026 0.000 2.470 137 C HA 0.857 5.318 4.460 0.001 0.000 0.341 137 C C -0.261 174.551 174.990 -0.297 0.000 1.190 137 C CA -0.712 58.293 59.018 -0.022 0.000 1.904 137 C CB 0.715 28.494 27.740 0.065 0.000 2.354 137 C HN 0.292 nan 8.230 nan 0.000 0.509 138 F N 1.256 121.236 119.950 0.050 0.000 2.460 138 F HA 0.305 4.832 4.527 0.001 0.000 0.341 138 F C 0.505 176.243 175.800 -0.104 0.000 1.130 138 F CA -0.358 57.608 58.000 -0.056 0.000 0.962 138 F CB 0.937 39.861 39.000 -0.127 0.000 1.171 138 F HN 0.455 nan 8.300 nan 0.000 0.436 139 E N 5.124 125.318 120.200 -0.010 0.000 2.003 139 E HA 0.205 4.556 4.350 0.001 0.000 0.279 139 E C -0.206 176.234 176.600 -0.268 0.000 1.132 139 E CA -0.192 56.151 56.400 -0.096 0.000 0.888 139 E CB 0.884 30.533 29.700 -0.086 0.000 1.056 139 E HN 0.592 nan 8.360 nan 0.000 0.399 140 L N 2.775 123.863 121.223 -0.224 0.000 2.456 140 L HA 0.028 4.368 4.340 0.001 0.000 0.272 140 L C 1.185 177.890 176.870 -0.276 0.000 1.189 140 L CA -0.005 54.621 54.840 -0.356 0.000 0.846 140 L CB 0.232 42.061 42.059 -0.383 0.000 1.111 140 L HN 0.611 nan 8.230 nan 0.000 0.475 141 Y N 0.043 120.260 120.300 -0.140 0.000 2.511 141 Y HA -0.026 4.524 4.550 0.001 0.000 0.279 141 Y C 0.611 176.531 175.900 0.033 0.000 1.157 141 Y CA -0.643 57.443 58.100 -0.023 0.000 1.300 141 Y CB 0.095 38.577 38.460 0.037 0.000 1.052 141 Y HN 0.683 nan 8.280 nan 0.000 0.529 142 H N -2.945 116.240 119.070 0.191 0.000 2.865 142 H HA 0.454 5.011 4.556 0.001 0.000 0.372 142 H C -0.846 174.543 175.328 0.102 0.000 1.173 142 H CA -1.771 54.359 56.048 0.137 0.000 1.147 142 H CB 0.671 30.513 29.762 0.133 0.000 1.805 142 H HN -0.373 nan 8.280 nan 0.000 0.553 143 K N 0.846 121.434 120.400 0.314 0.000 2.436 143 K HA 0.240 4.560 4.320 0.001 0.000 0.275 143 K C -0.712 176.098 176.600 0.351 0.000 0.999 143 K CA -0.120 56.302 56.287 0.225 0.000 0.980 143 K CB 0.741 33.327 32.500 0.142 0.000 0.919 143 K HN 0.727 nan 8.250 nan 0.000 0.484 144 c N 5.056 123.785 118.600 0.214 0.000 2.789 144 c HA 0.183 4.753 4.570 0.001 0.000 0.324 144 c C -0.610 173.545 174.090 0.108 0.000 1.042 144 c CA -1.007 55.449 56.329 0.212 0.000 1.396 144 c CB -0.705 41.928 42.510 0.206 0.000 1.870 144 c HN 0.907 nan 8.230 nan 0.000 0.470 145 D N 2.839 123.286 120.400 0.077 0.000 2.398 145 D HA 0.143 4.784 4.640 0.001 0.000 0.247 145 D C 0.900 177.192 176.300 -0.013 0.000 1.227 145 D CA -0.065 53.956 54.000 0.035 0.000 0.980 145 D CB 0.648 41.463 40.800 0.025 0.000 1.106 145 D HN 0.425 nan 8.370 nan 0.000 0.493 146 D N -0.741 119.629 120.400 -0.050 0.000 2.172 146 D HA -0.184 4.457 4.640 0.001 0.000 0.196 146 D C 1.842 178.077 176.300 -0.108 0.000 0.999 146 D CA 1.352 55.272 54.000 -0.133 0.000 0.856 146 D CB -0.015 40.721 40.800 -0.107 0.000 0.934 146 D HN 0.352 nan 8.370 nan 0.000 0.453 147 Q N -0.225 119.542 119.800 -0.056 0.000 2.079 147 Q HA -0.085 4.255 4.340 0.001 0.000 0.200 147 Q C 2.467 178.449 176.000 -0.029 0.000 0.974 147 Q CA 0.585 56.361 55.803 -0.044 0.000 0.840 147 Q CB -1.005 27.715 28.738 -0.029 0.000 0.898 147 Q HN 0.435 nan 8.270 nan 0.000 0.430 148 c N 0.586 119.186 118.600 0.001 0.000 2.436 148 c HA -0.131 4.439 4.570 0.001 0.000 0.277 148 c C 2.622 176.737 174.090 0.042 0.000 1.241 148 c CA 0.678 57.043 56.329 0.061 0.000 1.721 148 c CB -0.840 41.744 42.510 0.123 0.000 2.043 148 c HN 0.430 nan 8.230 nan 0.000 0.472 149 M N 0.774 120.357 119.600 -0.028 0.000 2.108 149 M HA -0.157 4.324 4.480 0.001 0.000 0.257 149 M C 1.955 178.163 176.300 -0.154 0.000 1.071 149 M CA 2.166 57.401 55.300 -0.108 0.000 1.093 149 M CB -1.811 30.647 32.600 -0.236 0.000 1.345 149 M HN 0.575 nan 8.290 nan 0.000 0.403 150 E N 0.485 120.600 120.200 -0.141 0.000 2.110 150 E HA -0.140 4.210 4.350 0.001 0.000 0.193 150 E C 1.857 178.394 176.600 -0.104 0.000 0.988 150 E CA 2.289 58.604 56.400 -0.141 0.000 0.804 150 E CB -0.280 29.358 29.700 -0.103 0.000 0.745 150 E HN 0.626 nan 8.360 nan 0.000 0.458 151 T N -1.507 113.024 114.554 -0.038 0.000 2.867 151 T HA -0.103 4.248 4.350 0.001 0.000 0.268 151 T C 2.027 176.741 174.700 0.023 0.000 1.057 151 T CA 1.320 63.427 62.100 0.012 0.000 1.136 151 T CB -0.443 68.463 68.868 0.064 0.000 0.874 151 T HN 0.187 nan 8.240 nan 0.000 0.466 152 I N 0.982 121.542 120.570 -0.018 0.000 2.202 152 I HA -0.106 4.064 4.170 0.001 0.000 0.242 152 I C 3.182 179.166 176.117 -0.221 0.000 1.091 152 I CA 1.261 62.494 61.300 -0.111 0.000 1.368 152 I CB -0.326 37.550 38.000 -0.206 0.000 1.058 152 I HN 0.164 nan 8.210 nan 0.000 0.410 153 R N 1.342 121.597 120.500 -0.408 0.000 2.081 153 R HA -0.157 4.183 4.340 0.001 0.000 0.235 153 R C 1.646 177.789 176.300 -0.261 0.000 1.131 153 R CA 1.788 57.471 56.100 -0.694 0.000 0.960 153 R CB -0.630 29.212 30.300 -0.763 0.000 0.856 153 R HN 0.505 nan 8.270 nan 0.000 0.436 154 N N -0.131 118.485 118.700 -0.140 0.000 2.370 154 N HA 0.028 4.768 4.740 0.001 0.000 0.198 154 N C 0.600 176.107 175.510 -0.005 0.000 1.156 154 N CA 0.737 53.760 53.050 -0.045 0.000 0.839 154 N CB 0.472 38.937 38.487 -0.037 0.000 0.989 154 N HN 0.276 nan 8.380 nan 0.000 0.468 155 G N -0.259 108.541 108.800 -0.001 0.000 2.246 155 G HA2 -0.281 3.679 3.960 0.001 0.000 0.273 155 G HA3 -0.281 3.679 3.960 0.001 0.000 0.273 155 G C 0.435 175.357 174.900 0.037 0.000 1.055 155 G CA 0.791 45.909 45.100 0.030 0.000 0.851 155 G HN 0.773 nan 8.290 nan 0.000 0.500 156 T N -3.474 111.104 114.554 0.040 0.000 3.231 156 T HA 0.378 4.729 4.350 0.001 0.000 0.292 156 T C 0.551 175.274 174.700 0.040 0.000 1.001 156 T CA -0.111 62.005 62.100 0.027 0.000 0.920 156 T CB 0.215 69.084 68.868 0.000 0.000 1.140 156 T HN 0.851 nan 8.240 nan 0.000 0.525 157 Y N 3.209 123.485 120.300 -0.040 0.000 2.729 157 Y HA 0.347 4.897 4.550 0.001 0.000 0.331 157 Y C 0.477 176.362 175.900 -0.024 0.000 1.208 157 Y CA 0.211 58.290 58.100 -0.034 0.000 1.521 157 Y CB -0.435 38.002 38.460 -0.039 0.000 1.233 157 Y HN 0.483 nan 8.280 nan 0.000 0.539 158 N N 3.692 122.007 118.700 -0.641 0.000 2.444 158 N HA 0.639 5.380 4.740 0.001 0.000 0.271 158 N C 0.498 175.591 175.510 -0.695 0.000 1.069 158 N CA -0.040 52.714 53.050 -0.494 0.000 0.965 158 N CB 0.911 39.204 38.487 -0.323 0.000 1.092 158 N HN 1.471 nan 8.380 nan 0.000 0.476 159 R N -2.009 118.306 120.500 -0.310 0.000 3.173 159 R HA 0.190 4.530 4.340 0.001 0.000 0.398 159 R C 0.589 176.933 176.300 0.074 0.000 1.030 159 R CA 1.481 57.508 56.100 -0.122 0.000 0.860 159 R CB -2.660 27.562 30.300 -0.130 0.000 1.729 159 R HN 2.052 nan 8.270 nan 0.000 0.466 160 R N 0.000 120.541 120.500 0.068 0.000 2.786 160 R HA 0.000 4.340 4.340 0.001 0.000 0.208 160 R CA 0.000 56.177 56.100 0.128 0.000 0.921 160 R CB 0.000 30.369 30.300 0.116 0.000 0.687 160 R HN 0.000 nan 8.270 nan 0.000 0.535