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 1r4a_1_B DATA FIRST_RESID 16 DATA SEQUENCE REMRILILGL DGAGKTTILY RLQVGEVVTT IPTIGFNVET VTYKNLKFQV DATA SEQUENCE WDLGGQTSIR PYWRCYYSNT DAVIYVVDSC DRDRIGISKS ELVAMLEEEE DATA SEQUENCE LRKAILVVFA NKQDMEQAMT PSEMANALGL PALKDRKWQI FKTSATKGTG DATA SEQUENCE LDEAMEWLVE TLKSR 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 16 R HA 0.000 nan 4.340 nan 0.000 0.208 16 R C 0.000 176.236 176.300 -0.107 0.000 0.893 16 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 16 R CB 0.000 30.268 30.300 -0.053 0.000 0.687 17 E N 5.487 125.636 120.200 -0.085 0.000 2.081 17 E HA 0.298 4.506 4.350 -0.236 0.000 0.276 17 E C 0.056 176.609 176.600 -0.078 0.000 0.950 17 E CA -0.510 55.822 56.400 -0.112 0.000 0.776 17 E CB 0.967 30.634 29.700 -0.056 0.000 1.094 17 E HN 0.426 nan 8.360 nan 0.000 0.402 18 M N 2.082 121.596 119.600 -0.145 0.000 2.227 18 M HA 0.322 4.660 4.480 -0.236 0.000 0.316 18 M C 0.643 177.028 176.300 0.142 0.000 1.144 18 M CA -0.259 55.044 55.300 0.004 0.000 1.121 18 M CB 0.186 32.813 32.600 0.045 0.000 1.440 18 M HN 0.325 nan 8.290 nan 0.000 0.473 19 R N 0.804 121.419 120.500 0.191 0.000 2.561 19 R HA 0.859 5.058 4.340 -0.236 0.000 0.297 19 R C -1.582 174.857 176.300 0.232 0.000 0.969 19 R CA -0.586 55.663 56.100 0.249 0.000 0.879 19 R CB 1.340 31.784 30.300 0.239 0.000 1.178 19 R HN 0.698 nan 8.270 nan 0.000 0.445 20 I N 3.740 124.458 120.570 0.246 0.000 2.693 20 I HA 0.403 4.432 4.170 -0.236 0.000 0.303 20 I C -0.433 175.757 176.117 0.122 0.000 1.025 20 I CA -1.396 59.981 61.300 0.128 0.000 1.086 20 I CB 2.154 40.167 38.000 0.022 0.000 1.268 20 I HN 0.455 nan 8.210 nan 0.000 0.440 21 L N 5.804 127.036 121.223 0.015 0.000 2.341 21 L HA 0.554 4.753 4.340 -0.236 0.000 0.278 21 L C -0.667 176.131 176.870 -0.120 0.000 1.005 21 L CA -0.637 54.184 54.840 -0.031 0.000 0.818 21 L CB 2.067 44.078 42.059 -0.080 0.000 1.259 21 L HN 0.418 nan 8.230 nan 0.000 0.418 22 I N 4.873 125.356 120.570 -0.145 0.000 2.337 22 I HA 0.349 4.377 4.170 -0.236 0.000 0.285 22 I C -0.194 175.754 176.117 -0.282 0.000 1.041 22 I CA -0.212 60.959 61.300 -0.214 0.000 1.199 22 I CB 0.850 38.736 38.000 -0.189 0.000 1.370 22 I HN 0.402 nan 8.210 nan 0.000 0.470 23 L N 5.184 126.215 121.223 -0.320 0.000 2.335 23 L HA 0.985 5.183 4.340 -0.236 0.000 0.268 23 L C 0.481 177.126 176.870 -0.374 0.000 1.016 23 L CA -0.771 53.757 54.840 -0.521 0.000 0.805 23 L CB 1.827 43.513 42.059 -0.620 0.000 1.311 23 L HN 0.703 nan 8.230 nan 0.000 0.456 24 G N -0.113 108.493 108.800 -0.324 0.000 2.347 24 G HA2 0.142 3.960 3.960 -0.236 0.000 0.321 24 G HA3 0.142 3.960 3.960 -0.236 0.000 0.321 24 G C -1.441 173.571 174.900 0.187 0.000 1.412 24 G CA -1.093 43.896 45.100 -0.184 0.000 0.990 24 G HN 0.406 nan 8.290 nan 0.000 0.637 25 L N 1.135 122.420 121.223 0.104 0.000 2.472 25 L HA 0.263 4.461 4.340 -0.236 0.000 0.260 25 L C 0.909 177.838 176.870 0.098 0.000 1.209 25 L CA -0.700 54.224 54.840 0.139 0.000 0.817 25 L CB 0.339 42.437 42.059 0.066 0.000 1.106 25 L HN 0.799 nan 8.230 nan 0.000 0.479 26 D N 0.933 121.392 120.400 0.098 0.000 2.488 26 D HA 0.051 4.550 4.640 -0.236 0.000 0.238 26 D C 0.937 177.263 176.300 0.044 0.000 1.138 26 D CA 0.586 54.631 54.000 0.076 0.000 0.873 26 D CB 1.163 42.001 40.800 0.064 0.000 1.183 26 D HN 0.773 nan 8.370 nan 0.000 0.458 27 G N 1.819 110.642 108.800 0.038 0.000 2.299 27 G HA2 -0.357 3.461 3.960 -0.236 0.000 0.237 27 G HA3 -0.357 3.461 3.960 -0.236 0.000 0.237 27 G C 1.182 176.090 174.900 0.014 0.000 1.027 27 G CA 0.737 45.852 45.100 0.025 0.000 0.619 27 G HN 1.022 nan 8.290 nan 0.000 0.513 28 A N 0.167 122.988 122.820 0.002 0.000 2.032 28 A HA 0.371 4.550 4.320 -0.236 0.000 0.221 28 A C 2.896 180.477 177.584 -0.004 0.000 1.165 28 A CA 2.762 54.788 52.037 -0.018 0.000 0.645 28 A CB -0.688 18.271 19.000 -0.068 0.000 0.807 28 A HN 2.690 nan 8.150 nan 0.000 0.453 29 G N -1.812 106.992 108.800 0.007 0.000 2.143 29 G HA2 -0.199 3.619 3.960 -0.236 0.000 0.175 29 G HA3 -0.199 3.619 3.960 -0.236 0.000 0.175 29 G C 0.689 175.599 174.900 0.017 0.000 1.004 29 G CA 0.582 45.694 45.100 0.021 0.000 0.671 29 G HN 0.512 nan 8.290 nan 0.000 0.512 30 K N -0.213 120.183 120.400 -0.008 0.000 2.032 30 K HA -0.105 4.074 4.320 -0.236 0.000 0.209 30 K C 2.504 179.097 176.600 -0.011 0.000 1.048 30 K CA 1.958 58.224 56.287 -0.035 0.000 0.927 30 K CB -0.350 32.113 32.500 -0.061 0.000 0.712 30 K HN 0.348 nan 8.250 nan 0.000 0.441 31 T N 0.871 115.445 114.554 0.034 0.000 2.737 31 T HA -0.105 4.104 4.350 -0.236 0.000 0.265 31 T C 1.990 176.768 174.700 0.130 0.000 1.038 31 T CA 1.755 63.908 62.100 0.088 0.000 1.144 31 T CB -0.426 68.527 68.868 0.141 0.000 0.866 31 T HN 0.276 nan 8.240 nan 0.000 0.434 32 T N 2.309 116.925 114.554 0.104 0.000 2.759 32 T HA -0.013 4.195 4.350 -0.236 0.000 0.269 32 T C 1.937 176.690 174.700 0.088 0.000 1.042 32 T CA 0.905 63.070 62.100 0.108 0.000 1.140 32 T CB -0.403 68.507 68.868 0.070 0.000 0.864 32 T HN 0.337 nan 8.240 nan 0.000 0.455 33 I N 0.453 121.054 120.570 0.052 0.000 2.163 33 I HA -0.113 3.915 4.170 -0.236 0.000 0.240 33 I C 2.374 178.482 176.117 -0.015 0.000 1.081 33 I CA 0.804 62.129 61.300 0.042 0.000 1.353 33 I CB -0.432 37.603 38.000 0.058 0.000 1.054 33 I HN 0.184 nan 8.210 nan 0.000 0.407 34 L N 0.738 121.904 121.223 -0.095 0.000 2.021 34 L HA -0.288 3.911 4.340 -0.236 0.000 0.215 34 L C 2.271 178.941 176.870 -0.333 0.000 1.074 34 L CA 2.187 56.872 54.840 -0.258 0.000 0.760 34 L CB -0.946 40.864 42.059 -0.414 0.000 0.889 34 L HN 0.191 nan 8.230 nan 0.000 0.433 35 Y N -1.348 118.954 120.300 0.003 0.000 2.561 35 Y HA -0.050 4.367 4.550 -0.221 0.000 0.291 35 Y C 2.591 178.499 175.900 0.012 0.000 1.141 35 Y CA 0.755 58.858 58.100 0.005 0.000 1.303 35 Y CB -0.149 38.311 38.460 0.001 0.000 1.015 35 Y HN 0.198 nan 8.280 nan 0.000 0.547 36 R N 0.846 121.405 120.500 0.097 0.000 2.115 36 R HA 0.025 4.223 4.340 -0.236 0.000 0.226 36 R C -0.050 176.281 176.300 0.051 0.000 1.100 36 R CA 0.711 56.855 56.100 0.074 0.000 0.980 36 R CB -0.441 29.893 30.300 0.058 0.000 0.875 36 R HN 0.179 nan 8.270 nan 0.000 0.445 37 L N 1.696 122.931 121.223 0.020 0.000 2.350 37 L HA 0.239 4.438 4.340 -0.236 0.000 0.275 37 L C -0.034 176.850 176.870 0.024 0.000 1.099 37 L CA -0.562 54.289 54.840 0.017 0.000 0.808 37 L CB 1.007 43.052 42.059 -0.022 0.000 1.149 37 L HN 0.306 nan 8.230 nan 0.000 0.442 38 Q N 2.293 122.125 119.800 0.054 0.000 2.443 38 Q HA -0.139 4.059 4.340 -0.236 0.000 0.362 38 Q C -1.297 174.743 176.000 0.066 0.000 1.423 38 Q CA 0.613 56.451 55.803 0.058 0.000 1.037 38 Q CB -0.452 28.316 28.738 0.049 0.000 1.208 38 Q HN 0.491 nan 8.270 nan 0.000 0.334 39 V N 0.211 120.167 119.914 0.069 0.000 2.371 39 V HA 0.206 4.184 4.120 -0.236 0.000 0.300 39 V C 1.192 177.326 176.094 0.068 0.000 1.763 39 V CA -0.232 62.114 62.300 0.077 0.000 0.786 39 V CB -0.235 31.662 31.823 0.122 0.000 1.276 39 V HN 0.572 nan 8.190 nan 0.000 0.320 40 G N 1.276 110.109 108.800 0.055 0.000 2.866 40 G HA2 0.292 4.110 3.960 -0.236 0.000 0.207 40 G HA3 0.292 4.110 3.960 -0.236 0.000 0.207 40 G C 0.267 175.199 174.900 0.052 0.000 1.402 40 G CA 1.945 47.071 45.100 0.044 0.000 0.830 40 G HN 1.181 nan 8.290 nan 0.000 0.644 41 E N -1.934 118.296 120.200 0.049 0.000 3.260 41 E HA 0.266 4.474 4.350 -0.236 0.000 0.328 41 E C -2.194 174.426 176.600 0.032 0.000 1.112 41 E CA -0.402 56.030 56.400 0.053 0.000 0.898 41 E CB 1.010 30.738 29.700 0.046 0.000 1.191 41 E HN 0.352 nan 8.360 nan 0.000 0.480 42 V N 4.360 124.292 119.914 0.029 0.000 2.841 42 V HA 0.055 4.034 4.120 -0.236 0.000 0.258 42 V C 0.421 176.513 176.094 -0.002 0.000 0.973 42 V CA -0.547 61.754 62.300 0.002 0.000 0.921 42 V CB 1.656 33.466 31.823 -0.021 0.000 1.053 42 V HN 0.542 nan 8.190 nan 0.000 0.498 43 V N 2.019 121.941 119.914 0.013 0.000 3.366 43 V HA -0.044 3.934 4.120 -0.236 0.000 0.325 43 V C 1.338 177.429 176.094 -0.005 0.000 1.168 43 V CA 0.749 63.060 62.300 0.018 0.000 1.348 43 V CB -1.154 30.684 31.823 0.026 0.000 1.069 43 V HN 0.870 nan 8.190 nan 0.000 0.416 44 T N 2.004 116.538 114.554 -0.033 0.000 2.771 44 T HA 0.170 4.378 4.350 -0.236 0.000 0.277 44 T C 0.412 175.081 174.700 -0.051 0.000 0.919 44 T CA 0.943 63.016 62.100 -0.046 0.000 1.163 44 T CB -0.063 68.763 68.868 -0.070 0.000 0.876 44 T HN 0.549 nan 8.240 nan 0.000 0.545 45 T N 3.754 118.295 114.554 -0.022 0.000 2.916 45 T HA 0.712 4.920 4.350 -0.236 0.000 0.305 45 T C -0.707 173.993 174.700 0.001 0.000 1.119 45 T CA -0.755 61.341 62.100 -0.006 0.000 1.008 45 T CB 0.769 69.651 68.868 0.024 0.000 1.129 45 T HN 0.584 nan 8.240 nan 0.000 0.480 46 I N 0.531 121.104 120.570 0.006 0.000 2.934 46 I HA 0.742 4.771 4.170 -0.236 0.000 0.306 46 I C -2.715 173.417 176.117 0.025 0.000 1.110 46 I CA -3.131 58.175 61.300 0.010 0.000 1.019 46 I CB 1.560 39.560 38.000 0.001 0.000 1.227 46 I HN 0.351 nan 8.210 nan 0.000 0.434 47 P HA 0.080 nan 4.420 nan 0.000 0.261 47 P C -0.647 176.682 177.300 0.048 0.000 1.183 47 P CA 0.244 63.369 63.100 0.042 0.000 0.761 47 P CB 0.227 31.950 31.700 0.038 0.000 0.785 48 T N 4.963 119.556 114.554 0.066 0.000 2.855 48 T HA 0.242 4.451 4.350 -0.236 0.000 0.290 48 T C 0.727 175.484 174.700 0.095 0.000 0.941 48 T CA -0.060 62.084 62.100 0.075 0.000 1.030 48 T CB -0.606 68.318 68.868 0.094 0.000 0.935 48 T HN 0.257 nan 8.240 nan 0.000 0.564 49 I N 3.932 124.547 120.570 0.074 0.000 2.257 49 I HA 0.477 4.505 4.170 -0.236 0.000 0.290 49 I C 1.259 177.437 176.117 0.101 0.000 1.137 49 I CA -0.057 61.299 61.300 0.093 0.000 1.255 49 I CB -0.412 37.628 38.000 0.067 0.000 1.485 49 I HN 0.883 nan 8.210 nan 0.000 0.534 50 G N 5.424 114.325 108.800 0.167 0.000 2.061 50 G HA2 0.014 3.833 3.960 -0.236 0.000 0.059 50 G HA3 0.014 3.833 3.960 -0.236 0.000 0.059 50 G C -0.869 174.245 174.900 0.355 0.000 1.013 50 G CA -0.145 45.096 45.100 0.234 0.000 1.185 50 G HN 0.473 nan 8.290 nan 0.000 0.410 51 F N -0.250 119.781 119.950 0.134 0.000 2.770 51 F HA 0.793 5.176 4.527 -0.241 0.000 0.313 51 F C -1.673 174.178 175.800 0.085 0.000 1.154 51 F CA -1.404 56.666 58.000 0.116 0.000 0.923 51 F CB 1.004 40.113 39.000 0.181 0.000 1.301 51 F HN 0.454 nan 8.300 nan 0.000 0.449 52 N N 0.897 119.724 118.700 0.213 0.000 2.240 52 N HA 0.742 5.340 4.740 -0.236 0.000 0.302 52 N C -1.817 173.740 175.510 0.078 0.000 1.106 52 N CA -0.605 52.490 53.050 0.076 0.000 0.778 52 N CB 2.848 41.389 38.487 0.090 0.000 1.431 52 N HN 0.556 nan 8.380 nan 0.000 0.479 53 V N 1.133 121.009 119.914 -0.063 0.000 2.686 53 V HA 0.453 4.432 4.120 -0.236 0.000 0.306 53 V C -0.655 175.318 176.094 -0.201 0.000 1.065 53 V CA -0.574 61.555 62.300 -0.286 0.000 0.894 53 V CB 2.128 33.592 31.823 -0.599 0.000 1.004 53 V HN 0.606 nan 8.190 nan 0.000 0.424 54 E N 1.069 121.145 120.200 -0.206 0.000 2.390 54 E HA 0.643 4.851 4.350 -0.236 0.000 0.277 54 E C -0.988 175.557 176.600 -0.092 0.000 0.939 54 E CA -0.426 55.898 56.400 -0.127 0.000 0.769 54 E CB 2.345 31.951 29.700 -0.157 0.000 1.251 54 E HN 0.655 nan 8.360 nan 0.000 0.450 55 T N 1.331 115.863 114.554 -0.036 0.000 2.767 55 T HA 0.540 4.748 4.350 -0.236 0.000 0.288 55 T C -0.641 174.087 174.700 0.045 0.000 0.963 55 T CA -0.475 61.633 62.100 0.013 0.000 1.019 55 T CB 0.602 69.480 68.868 0.017 0.000 0.923 55 T HN 0.151 nan 8.240 nan 0.000 0.468 56 V N 3.764 123.740 119.914 0.103 0.000 2.628 56 V HA 0.682 4.660 4.120 -0.236 0.000 0.306 56 V C 0.333 176.572 176.094 0.241 0.000 1.045 56 V CA -0.978 61.406 62.300 0.138 0.000 0.905 56 V CB 2.104 33.987 31.823 0.101 0.000 0.997 56 V HN 1.050 nan 8.190 nan 0.000 0.436 57 T N 1.251 115.924 114.554 0.198 0.000 2.815 57 T HA 0.587 4.796 4.350 -0.236 0.000 0.289 57 T C -0.411 174.440 174.700 0.252 0.000 1.000 57 T CA -0.360 61.864 62.100 0.206 0.000 0.958 57 T CB 1.319 70.246 68.868 0.097 0.000 0.944 57 T HN 0.511 nan 8.240 nan 0.000 0.442 58 Y N 3.728 124.151 120.300 0.205 0.000 2.984 58 Y HA 0.450 4.862 4.550 -0.229 0.000 0.193 58 Y C 1.152 177.115 175.900 0.105 0.000 0.897 58 Y CA -0.510 57.684 58.100 0.157 0.000 1.183 58 Y CB 0.206 38.798 38.460 0.221 0.000 1.064 58 Y HN 0.622 nan 8.280 nan 0.000 0.462 59 K N 2.445 122.768 120.400 -0.128 0.000 2.081 59 K HA 0.015 4.194 4.320 -0.236 0.000 0.230 59 K C -0.088 176.499 176.600 -0.022 0.000 1.199 59 K CA 0.830 57.013 56.287 -0.173 0.000 1.130 59 K CB -1.362 31.122 32.500 -0.026 0.000 1.386 59 K HN 0.739 nan 8.250 nan 0.000 0.280 60 N N 0.819 119.496 118.700 -0.038 0.000 2.650 60 N HA -0.265 4.334 4.740 -0.236 0.000 0.249 60 N C -0.887 174.621 175.510 -0.003 0.000 1.155 60 N CA 1.648 54.689 53.050 -0.015 0.000 0.747 60 N CB -1.718 36.753 38.487 -0.027 0.000 1.132 60 N HN 0.394 nan 8.380 nan 0.000 0.564 61 L N -2.404 118.835 121.223 0.026 0.000 2.492 61 L HA 0.634 4.833 4.340 -0.236 0.000 0.263 61 L C 0.513 177.333 176.870 -0.084 0.000 1.062 61 L CA -1.161 53.641 54.840 -0.065 0.000 0.817 61 L CB 0.633 42.609 42.059 -0.138 0.000 1.441 61 L HN -0.037 nan 8.230 nan 0.000 0.493 62 K N 0.241 120.480 120.400 -0.267 0.000 2.471 62 K HA 0.592 4.770 4.320 -0.236 0.000 0.252 62 K C -1.687 174.706 176.600 -0.346 0.000 0.938 62 K CA -0.181 56.001 56.287 -0.175 0.000 0.796 62 K CB 1.113 33.557 32.500 -0.093 0.000 1.161 62 K HN 0.212 nan 8.250 nan 0.000 0.425 63 F N 1.373 121.344 119.950 0.036 0.000 2.551 63 F HA 0.404 4.792 4.527 -0.231 0.000 0.316 63 F C 0.005 175.821 175.800 0.026 0.000 1.089 63 F CA -0.753 57.268 58.000 0.036 0.000 0.915 63 F CB 2.260 41.278 39.000 0.030 0.000 1.186 63 F HN 0.339 nan 8.300 nan 0.000 0.456 64 Q N 3.008 122.950 119.800 0.237 0.000 2.368 64 Q HA 0.589 4.787 4.340 -0.236 0.000 0.256 64 Q C -1.801 174.301 176.000 0.170 0.000 0.980 64 Q CA -0.500 55.386 55.803 0.138 0.000 0.887 64 Q CB 1.305 30.142 28.738 0.166 0.000 1.221 64 Q HN 0.598 nan 8.270 nan 0.000 0.458 65 V N 4.710 124.645 119.914 0.035 0.000 2.398 65 V HA 0.384 4.362 4.120 -0.236 0.000 0.286 65 V C -0.889 175.172 176.094 -0.055 0.000 1.026 65 V CA -0.691 61.630 62.300 0.035 0.000 0.868 65 V CB 0.570 32.364 31.823 -0.047 0.000 0.982 65 V HN 0.716 nan 8.190 nan 0.000 0.443 66 W N 2.545 123.816 121.300 -0.049 0.000 2.429 66 W HA 0.540 5.017 4.660 -0.306 0.000 0.314 66 W C -0.119 176.331 176.519 -0.115 0.000 1.062 66 W CA -0.645 56.666 57.345 -0.056 0.000 1.211 66 W CB 1.145 30.541 29.460 -0.106 0.000 1.305 66 W HN 0.600 nan 8.180 nan 0.000 0.476 67 D N 3.881 124.348 120.400 0.112 0.000 2.427 67 D HA 0.360 4.858 4.640 -0.236 0.000 0.226 67 D C -1.082 175.259 176.300 0.069 0.000 1.076 67 D CA -0.241 53.773 54.000 0.024 0.000 0.849 67 D CB 0.567 41.360 40.800 -0.012 0.000 1.052 67 D HN 0.282 nan 8.370 nan 0.000 0.515 68 L N 3.253 124.445 121.223 -0.051 0.000 2.289 68 L HA 0.567 4.766 4.340 -0.236 0.000 0.285 68 L C 1.370 178.302 176.870 0.104 0.000 1.049 68 L CA -1.322 53.502 54.840 -0.028 0.000 0.804 68 L CB 1.645 43.515 42.059 -0.315 0.000 1.195 68 L HN 0.454 nan 8.230 nan 0.000 0.428 69 G N 1.390 110.321 108.800 0.218 0.000 2.414 69 G HA2 0.281 4.099 3.960 -0.236 0.000 0.236 69 G HA3 0.281 4.099 3.960 -0.236 0.000 0.236 69 G C 0.778 175.904 174.900 0.377 0.000 1.293 69 G CA 0.086 45.327 45.100 0.236 0.000 0.869 69 G HN 0.899 nan 8.290 nan 0.000 0.556 70 G N 0.833 109.819 108.800 0.310 0.000 3.453 70 G HA2 0.243 4.061 3.960 -0.236 0.000 0.263 70 G HA3 0.243 4.061 3.960 -0.236 0.000 0.263 70 G C 0.661 175.666 174.900 0.174 0.000 1.060 70 G CA -0.206 45.130 45.100 0.394 0.000 0.793 70 G HN 0.841 nan 8.290 nan 0.000 0.532 71 Q N -0.096 119.774 119.800 0.117 0.000 2.454 71 Q HA 0.234 4.433 4.340 -0.236 0.000 0.247 71 Q C 1.004 176.995 176.000 -0.015 0.000 1.028 71 Q CA 0.273 56.105 55.803 0.049 0.000 0.910 71 Q CB 0.366 29.135 28.738 0.052 0.000 1.276 71 Q HN -0.010 nan 8.270 nan 0.000 0.489 72 T N 1.152 115.682 114.554 -0.041 0.000 2.649 72 T HA -0.292 3.916 4.350 -0.236 0.000 0.268 72 T C 1.964 176.591 174.700 -0.122 0.000 1.036 72 T CA 2.260 64.305 62.100 -0.093 0.000 1.157 72 T CB -0.604 68.225 68.868 -0.064 0.000 0.861 72 T HN 0.842 nan 8.240 nan 0.000 0.445 73 S N 1.954 117.618 115.700 -0.059 0.000 2.447 73 S HA -0.031 4.297 4.470 -0.236 0.000 0.233 73 S C 2.019 176.592 174.600 -0.044 0.000 1.006 73 S CA 1.087 59.262 58.200 -0.041 0.000 0.957 73 S CB -0.840 62.378 63.200 0.030 0.000 0.773 73 S HN 0.814 nan 8.310 nan 0.000 0.507 74 I N -2.785 117.776 120.570 -0.016 0.000 4.057 74 I HA 0.410 4.438 4.170 -0.236 0.000 0.334 74 I C 2.279 178.293 176.117 -0.172 0.000 1.308 74 I CA -0.436 60.919 61.300 0.092 0.000 1.125 74 I CB -0.107 38.055 38.000 0.270 0.000 1.034 74 I HN 0.019 nan 8.210 nan 0.000 0.401 75 R N 1.799 122.037 120.500 -0.437 0.000 2.127 75 R HA -0.059 4.139 4.340 -0.236 0.000 0.238 75 R C -0.518 175.233 176.300 -0.914 0.000 1.134 75 R CA 1.725 57.190 56.100 -1.058 0.000 0.975 75 R CB -1.071 28.640 30.300 -0.981 0.000 0.865 75 R HN 0.336 nan 8.270 nan 0.000 0.447 76 P HA -0.150 nan 4.420 nan 0.000 0.221 76 P C -0.028 176.937 177.300 -0.559 0.000 1.145 76 P CA 1.289 63.989 63.100 -0.666 0.000 0.795 76 P CB 0.017 31.236 31.700 -0.801 0.000 0.775 77 Y N -4.190 116.074 120.300 -0.061 0.000 2.461 77 Y HA 0.062 4.465 4.550 -0.245 0.000 0.277 77 Y C 1.653 177.692 175.900 0.232 0.000 1.182 77 Y CA -0.815 57.325 58.100 0.066 0.000 1.276 77 Y CB -0.480 38.054 38.460 0.124 0.000 1.087 77 Y HN -0.050 nan 8.280 nan 0.000 0.519 78 W N 1.703 123.031 121.300 0.047 0.000 2.358 78 W HA -0.180 4.507 4.660 0.046 0.000 0.303 78 W C 2.352 178.590 176.519 -0.467 0.000 1.208 78 W CA 1.370 58.691 57.345 -0.040 0.000 1.274 78 W CB -0.823 28.646 29.460 0.015 0.000 1.138 78 W HN 0.238 nan 8.180 nan 0.000 0.515 79 R N -0.287 119.918 120.500 -0.492 0.000 2.249 79 R HA -0.149 4.049 4.340 -0.236 0.000 0.230 79 R C 1.802 177.753 176.300 -0.582 0.000 1.121 79 R CA 1.747 57.172 56.100 -1.125 0.000 0.997 79 R CB -1.651 28.404 30.300 -0.408 0.000 0.867 79 R HN 0.075 nan 8.270 nan 0.000 0.465 80 C N 0.309 119.451 119.300 -0.263 0.000 2.422 80 C HA -0.020 4.299 4.460 -0.236 0.000 0.286 80 C C 1.389 176.098 174.990 -0.469 0.000 1.412 80 C CA 0.252 59.075 59.018 -0.325 0.000 1.786 80 C CB -1.214 26.291 27.740 -0.392 0.000 1.835 80 C HN 0.528 nan 8.230 nan 0.000 0.533 81 Y N -2.971 117.113 120.300 -0.360 0.000 2.444 81 Y HA 0.162 4.614 4.550 -0.162 0.000 0.249 81 Y C 2.016 177.811 175.900 -0.174 0.000 1.134 81 Y CA -0.105 57.769 58.100 -0.376 0.000 1.261 81 Y CB -0.381 37.796 38.460 -0.473 0.000 1.143 81 Y HN 0.204 nan 8.280 nan 0.000 0.523 82 Y N 0.374 120.663 120.300 -0.018 0.000 2.384 82 Y HA -0.145 4.228 4.550 -0.296 0.000 0.289 82 Y C 1.643 177.506 175.900 -0.062 0.000 1.152 82 Y CA 0.100 58.177 58.100 -0.038 0.000 1.258 82 Y CB -1.041 37.418 38.460 -0.003 0.000 0.979 82 Y HN -0.098 nan 8.280 nan 0.000 0.549 83 S N 1.607 117.351 115.700 0.072 0.000 2.563 83 S HA -0.068 4.261 4.470 -0.236 0.000 0.294 83 S C 0.723 175.324 174.600 0.002 0.000 1.279 83 S CA -0.091 58.119 58.200 0.016 0.000 1.069 83 S CB -0.275 62.903 63.200 -0.035 0.000 0.828 83 S HN 0.591 nan 8.310 nan 0.000 0.497 84 N N 1.963 120.671 118.700 0.012 0.000 2.735 84 N HA -0.139 4.460 4.740 -0.236 0.000 0.248 84 N C -0.579 174.944 175.510 0.021 0.000 1.083 84 N CA 1.186 54.245 53.050 0.015 0.000 0.703 84 N CB -1.981 36.515 38.487 0.015 0.000 1.005 84 N HN 0.563 nan 8.380 nan 0.000 0.550 85 T N 0.275 114.839 114.554 0.016 0.000 2.817 85 T HA 0.180 4.388 4.350 -0.236 0.000 0.293 85 T C 1.139 175.850 174.700 0.019 0.000 0.964 85 T CA -0.473 61.636 62.100 0.015 0.000 1.085 85 T CB 1.550 70.410 68.868 -0.013 0.000 0.921 85 T HN 0.021 nan 8.240 nan 0.000 0.502 86 D N 1.571 121.999 120.400 0.048 0.000 2.201 86 D HA 0.238 4.736 4.640 -0.236 0.000 0.209 86 D C 0.711 177.043 176.300 0.053 0.000 0.961 86 D CA 0.519 54.553 54.000 0.057 0.000 0.861 86 D CB 0.444 41.299 40.800 0.092 0.000 0.997 86 D HN 0.622 nan 8.370 nan 0.000 0.486 87 A N 0.243 123.095 122.820 0.053 0.000 2.549 87 A HA 0.555 4.733 4.320 -0.236 0.000 0.297 87 A C -1.249 176.327 177.584 -0.014 0.000 1.061 87 A CA -0.525 51.534 52.037 0.037 0.000 0.690 87 A CB 2.063 21.101 19.000 0.064 0.000 1.287 87 A HN -0.098 nan 8.150 nan 0.000 0.402 88 V N 2.797 122.690 119.914 -0.035 0.000 2.378 88 V HA 0.355 4.333 4.120 -0.236 0.000 0.288 88 V C -0.397 175.642 176.094 -0.091 0.000 1.016 88 V CA -0.151 62.098 62.300 -0.084 0.000 0.840 88 V CB 1.294 33.043 31.823 -0.123 0.000 0.994 88 V HN 0.713 nan 8.190 nan 0.000 0.431 89 I N 5.508 125.969 120.570 -0.181 0.000 2.291 89 I HA 0.251 4.280 4.170 -0.236 0.000 0.292 89 I C -0.798 175.166 176.117 -0.255 0.000 1.064 89 I CA -0.404 60.684 61.300 -0.352 0.000 1.269 89 I CB 0.481 38.122 38.000 -0.598 0.000 1.418 89 I HN 0.561 nan 8.210 nan 0.000 0.485 90 Y N 7.507 127.632 120.300 -0.293 0.000 2.404 90 Y HA 0.384 4.763 4.550 -0.284 0.000 0.344 90 Y C -0.262 175.548 175.900 -0.150 0.000 0.970 90 Y CA -0.662 57.319 58.100 -0.197 0.000 1.180 90 Y CB 0.908 39.298 38.460 -0.116 0.000 1.138 90 Y HN 0.211 nan 8.280 nan 0.000 0.510 91 V N 7.224 126.876 119.914 -0.436 0.000 2.432 91 V HA 0.438 4.416 4.120 -0.236 0.000 0.275 91 V C -0.462 175.421 176.094 -0.352 0.000 1.043 91 V CA -0.702 61.431 62.300 -0.278 0.000 0.925 91 V CB 1.083 32.796 31.823 -0.183 0.000 0.985 91 V HN 0.521 nan 8.190 nan 0.000 0.466 92 V N 3.344 123.157 119.914 -0.168 0.000 2.588 92 V HA 0.358 4.337 4.120 -0.236 0.000 0.304 92 V C -0.300 175.771 176.094 -0.038 0.000 1.042 92 V CA -0.769 61.453 62.300 -0.131 0.000 0.877 92 V CB 2.103 33.882 31.823 -0.073 0.000 0.996 92 V HN 0.871 nan 8.190 nan 0.000 0.425 93 D N 2.716 123.097 120.400 -0.031 0.000 2.342 93 D HA 0.103 4.601 4.640 -0.236 0.000 0.260 93 D C 1.208 177.510 176.300 0.003 0.000 1.278 93 D CA 0.348 54.345 54.000 -0.006 0.000 0.910 93 D CB 1.482 42.280 40.800 -0.004 0.000 1.079 93 D HN 0.520 nan 8.370 nan 0.000 0.496 94 S N 2.251 117.957 115.700 0.010 0.000 2.419 94 S HA -0.148 4.180 4.470 -0.236 0.000 0.235 94 S C 1.831 176.436 174.600 0.008 0.000 1.019 94 S CA 0.594 58.801 58.200 0.011 0.000 0.982 94 S CB 0.036 63.244 63.200 0.013 0.000 0.789 94 S HN 0.696 nan 8.310 nan 0.000 0.490 95 C N 1.063 120.367 119.300 0.007 0.000 2.563 95 C HA 0.163 4.481 4.460 -0.236 0.000 0.268 95 C C 1.166 176.160 174.990 0.006 0.000 1.365 95 C CA -0.762 58.260 59.018 0.006 0.000 1.754 95 C CB -0.949 26.795 27.740 0.006 0.000 1.932 95 C HN 0.431 nan 8.230 nan 0.000 0.536 96 D N 1.104 121.508 120.400 0.006 0.000 2.619 96 D HA 0.094 4.593 4.640 -0.236 0.000 0.224 96 D C 1.398 177.703 176.300 0.007 0.000 1.133 96 D CA 0.076 54.080 54.000 0.006 0.000 1.017 96 D CB -0.035 40.768 40.800 0.006 0.000 1.077 96 D HN 0.394 nan 8.370 nan 0.000 0.503 97 R N 0.674 121.178 120.500 0.007 0.000 2.148 97 R HA -0.072 4.126 4.340 -0.236 0.000 0.227 97 R C 1.025 177.329 176.300 0.007 0.000 1.103 97 R CA 0.755 56.859 56.100 0.007 0.000 0.983 97 R CB 0.253 30.557 30.300 0.006 0.000 0.874 97 R HN 0.300 nan 8.270 nan 0.000 0.451 98 D N 0.375 120.778 120.400 0.006 0.000 2.218 98 D HA -0.122 4.377 4.640 -0.236 0.000 0.204 98 D C 1.347 177.652 176.300 0.007 0.000 0.976 98 D CA 1.142 55.145 54.000 0.006 0.000 0.853 98 D CB 0.065 40.867 40.800 0.005 0.000 0.939 98 D HN 0.209 nan 8.370 nan 0.000 0.481 99 R N 0.017 120.523 120.500 0.009 0.000 2.472 99 R HA 0.265 4.463 4.340 -0.236 0.000 0.279 99 R C 1.940 178.252 176.300 0.020 0.000 0.953 99 R CA -0.214 55.894 56.100 0.013 0.000 1.088 99 R CB 0.506 30.814 30.300 0.013 0.000 1.197 99 R HN 0.140 nan 8.270 nan 0.000 0.536 100 I N 0.562 121.143 120.570 0.019 0.000 2.567 100 I HA -0.163 3.865 4.170 -0.236 0.000 0.257 100 I C 1.810 177.946 176.117 0.032 0.000 1.184 100 I CA 1.300 62.616 61.300 0.027 0.000 1.451 100 I CB 0.016 38.028 38.000 0.020 0.000 1.089 100 I HN 0.216 nan 8.210 nan 0.000 0.441 101 G N 0.831 109.644 108.800 0.022 0.000 2.403 101 G HA2 -0.170 3.648 3.960 -0.236 0.000 0.216 101 G HA3 -0.170 3.648 3.960 -0.236 0.000 0.216 101 G C 1.579 176.494 174.900 0.026 0.000 1.154 101 G CA 0.508 45.619 45.100 0.019 0.000 0.784 101 G HN 0.427 nan 8.290 nan 0.000 0.538 102 I N 0.955 121.542 120.570 0.029 0.000 2.315 102 I HA -0.136 3.893 4.170 -0.236 0.000 0.248 102 I C 2.908 179.070 176.117 0.075 0.000 1.117 102 I CA 0.810 62.129 61.300 0.033 0.000 1.404 102 I CB -0.110 37.903 38.000 0.022 0.000 1.071 102 I HN 0.073 nan 8.210 nan 0.000 0.419 103 S N 0.403 116.163 115.700 0.101 0.000 2.382 103 S HA -0.207 4.121 4.470 -0.236 0.000 0.228 103 S C 2.019 176.749 174.600 0.215 0.000 1.027 103 S CA 1.273 59.593 58.200 0.201 0.000 0.991 103 S CB -0.173 63.122 63.200 0.159 0.000 0.823 103 S HN 0.356 nan 8.310 nan 0.000 0.469 104 K N 1.152 121.616 120.400 0.106 0.000 2.025 104 K HA -0.062 4.116 4.320 -0.236 0.000 0.207 104 K C 2.262 178.874 176.600 0.021 0.000 1.049 104 K CA 1.411 57.725 56.287 0.045 0.000 0.933 104 K CB -0.236 32.272 32.500 0.012 0.000 0.714 104 K HN 0.211 nan 8.250 nan 0.000 0.438 105 S N 1.388 117.105 115.700 0.028 0.000 2.365 105 S HA -0.175 4.154 4.470 -0.236 0.000 0.221 105 S C 1.692 176.303 174.600 0.020 0.000 1.037 105 S CA 1.528 59.735 58.200 0.011 0.000 1.060 105 S CB -0.384 62.820 63.200 0.006 0.000 0.974 105 S HN 0.371 nan 8.310 nan 0.000 0.427 106 E N 0.788 121.027 120.200 0.066 0.000 2.070 106 E HA -0.157 4.052 4.350 -0.236 0.000 0.197 106 E C 2.155 178.796 176.600 0.069 0.000 1.004 106 E CA 0.797 57.264 56.400 0.112 0.000 0.805 106 E CB -0.627 29.225 29.700 0.252 0.000 0.744 106 E HN 0.328 nan 8.360 nan 0.000 0.451 107 L N 0.760 121.968 121.223 -0.026 0.000 2.012 107 L HA -0.159 4.040 4.340 -0.236 0.000 0.210 107 L C 2.424 179.185 176.870 -0.182 0.000 1.073 107 L CA 1.326 55.988 54.840 -0.296 0.000 0.748 107 L CB -0.614 41.183 42.059 -0.436 0.000 0.891 107 L HN -0.085 nan 8.230 nan 0.000 0.431 108 V N -0.050 119.800 119.914 -0.106 0.000 2.287 108 V HA -0.340 3.638 4.120 -0.236 0.000 0.248 108 V C 2.776 178.837 176.094 -0.055 0.000 1.053 108 V CA 1.755 64.005 62.300 -0.083 0.000 1.027 108 V CB -1.260 30.530 31.823 -0.055 0.000 0.646 108 V HN 0.634 nan 8.190 nan 0.000 0.447 109 A N 0.637 123.443 122.820 -0.024 0.000 1.883 109 A HA -0.301 3.878 4.320 -0.236 0.000 0.217 109 A C 2.296 179.896 177.584 0.026 0.000 1.186 109 A CA 2.606 54.647 52.037 0.007 0.000 0.624 109 A CB -0.573 18.441 19.000 0.024 0.000 0.822 109 A HN 0.697 nan 8.150 nan 0.000 0.444 110 M N -0.936 118.681 119.600 0.028 0.000 2.159 110 M HA -0.005 4.334 4.480 -0.236 0.000 0.263 110 M C 1.718 177.950 176.300 -0.113 0.000 1.063 110 M CA 1.811 57.115 55.300 0.008 0.000 1.110 110 M CB -0.552 32.033 32.600 -0.026 0.000 1.374 110 M HN 0.236 nan 8.290 nan 0.000 0.411 111 L N 0.550 121.698 121.223 -0.125 0.000 2.201 111 L HA -0.108 4.091 4.340 -0.236 0.000 0.212 111 L C 2.272 179.098 176.870 -0.074 0.000 1.105 111 L CA 1.254 56.019 54.840 -0.125 0.000 0.775 111 L CB -0.718 41.262 42.059 -0.132 0.000 0.913 111 L HN 0.460 nan 8.230 nan 0.000 0.440 112 E N -0.210 119.964 120.200 -0.044 0.000 2.204 112 E HA -0.159 4.049 4.350 -0.236 0.000 0.194 112 E C 0.554 177.152 176.600 -0.004 0.000 0.989 112 E CA 0.170 56.559 56.400 -0.019 0.000 0.824 112 E CB 0.008 29.705 29.700 -0.006 0.000 0.756 112 E HN 0.224 nan 8.360 nan 0.000 0.477 113 E N 1.389 121.592 120.200 0.005 0.000 2.729 113 E HA -0.143 4.066 4.350 -0.236 0.000 0.246 113 E C 0.659 177.267 176.600 0.012 0.000 0.984 113 E CA 0.136 56.561 56.400 0.041 0.000 0.951 113 E CB 0.516 30.265 29.700 0.081 0.000 0.914 113 E HN 0.050 nan 8.360 nan 0.000 0.509 114 E N 3.836 124.053 120.200 0.028 0.000 2.130 114 E HA -0.250 3.958 4.350 -0.236 0.000 0.196 114 E C 0.742 177.351 176.600 0.015 0.000 0.998 114 E CA 1.804 58.214 56.400 0.017 0.000 0.806 114 E CB 0.102 29.815 29.700 0.021 0.000 0.738 114 E HN 0.666 nan 8.360 nan 0.000 0.459 115 E N -0.701 119.520 120.200 0.035 0.000 2.418 115 E HA -0.051 4.157 4.350 -0.236 0.000 0.197 115 E C 1.231 177.826 176.600 -0.007 0.000 1.026 115 E CA 0.430 56.850 56.400 0.033 0.000 0.862 115 E CB 0.076 29.826 29.700 0.083 0.000 0.799 115 E HN 0.354 nan 8.360 nan 0.000 0.518 116 L N 0.036 121.227 121.223 -0.053 0.000 2.693 116 L HA 0.158 4.356 4.340 -0.236 0.000 0.235 116 L C 1.800 178.632 176.870 -0.065 0.000 1.127 116 L CA -0.333 54.444 54.840 -0.106 0.000 0.914 116 L CB 0.152 42.065 42.059 -0.242 0.000 1.193 116 L HN -0.064 nan 8.230 nan 0.000 0.502 117 R N 1.057 121.536 120.500 -0.035 0.000 2.134 117 R HA -0.161 4.037 4.340 -0.236 0.000 0.248 117 R C 1.457 177.754 176.300 -0.004 0.000 1.143 117 R CA 1.304 57.394 56.100 -0.017 0.000 0.957 117 R CB -0.384 29.913 30.300 -0.005 0.000 0.867 117 R HN 0.194 nan 8.270 nan 0.000 0.441 118 K N 0.122 120.521 120.400 -0.001 0.000 2.404 118 K HA 0.232 4.411 4.320 -0.236 0.000 0.194 118 K C 0.341 176.949 176.600 0.015 0.000 1.023 118 K CA 0.046 56.339 56.287 0.010 0.000 1.094 118 K CB 0.377 32.882 32.500 0.010 0.000 0.841 118 K HN 0.098 nan 8.250 nan 0.000 0.523 119 A N 1.949 124.770 122.820 0.001 0.000 2.407 119 A HA 0.347 4.526 4.320 -0.236 0.000 0.248 119 A C 0.463 178.072 177.584 0.042 0.000 1.082 119 A CA -0.492 51.549 52.037 0.006 0.000 0.785 119 A CB -0.157 18.820 19.000 -0.039 0.000 1.020 119 A HN 0.394 nan 8.150 nan 0.000 0.489 120 I N 0.633 121.249 120.570 0.077 0.000 2.440 120 I HA 0.668 4.696 4.170 -0.236 0.000 0.294 120 I C -0.680 175.543 176.117 0.177 0.000 0.995 120 I CA -0.815 60.578 61.300 0.155 0.000 1.306 120 I CB 1.197 39.301 38.000 0.172 0.000 1.407 120 I HN 0.515 nan 8.210 nan 0.000 0.501 121 L N 7.412 128.780 121.223 0.241 0.000 2.309 121 L HA 0.651 4.850 4.340 -0.236 0.000 0.282 121 L C -0.853 176.187 176.870 0.283 0.000 1.036 121 L CA -0.319 54.635 54.840 0.189 0.000 0.806 121 L CB 1.651 43.771 42.059 0.101 0.000 1.220 121 L HN 0.557 nan 8.230 nan 0.000 0.429 122 V N 5.742 125.775 119.914 0.197 0.000 2.482 122 V HA 0.441 4.420 4.120 -0.236 0.000 0.295 122 V C -0.504 175.712 176.094 0.204 0.000 1.026 122 V CA -0.726 61.713 62.300 0.231 0.000 0.856 122 V CB 1.827 33.793 31.823 0.239 0.000 1.001 122 V HN 0.521 nan 8.190 nan 0.000 0.424 123 V N 5.431 125.525 119.914 0.300 0.000 2.439 123 V HA 0.467 4.445 4.120 -0.236 0.000 0.282 123 V C -0.362 176.035 176.094 0.505 0.000 1.039 123 V CA -0.235 62.246 62.300 0.302 0.000 0.913 123 V CB 1.483 33.438 31.823 0.219 0.000 0.983 123 V HN 0.704 nan 8.190 nan 0.000 0.460 124 F N 3.301 123.293 119.950 0.069 0.000 2.332 124 F HA 0.534 4.955 4.527 -0.178 0.000 0.368 124 F C 0.726 176.538 175.800 0.019 0.000 1.110 124 F CA -0.921 57.106 58.000 0.045 0.000 1.087 124 F CB 1.335 40.327 39.000 -0.013 0.000 1.235 124 F HN 0.565 nan 8.300 nan 0.000 0.470 125 A N 4.223 127.144 122.820 0.168 0.000 2.805 125 A HA 0.162 4.341 4.320 -0.236 0.000 0.301 125 A C -0.157 177.462 177.584 0.058 0.000 1.557 125 A CA -0.349 51.739 52.037 0.085 0.000 1.254 125 A CB -0.487 18.545 19.000 0.053 0.000 1.114 125 A HN 0.741 nan 8.150 nan 0.000 0.553 126 N N 1.206 119.948 118.700 0.070 0.000 2.463 126 N HA 0.305 4.903 4.740 -0.236 0.000 0.270 126 N C 0.095 175.620 175.510 0.026 0.000 1.205 126 N CA -0.014 53.066 53.050 0.051 0.000 0.974 126 N CB 0.292 38.830 38.487 0.084 0.000 1.197 126 N HN 0.501 nan 8.380 nan 0.000 0.504 127 K N -0.077 120.334 120.400 0.018 0.000 3.299 127 K HA -0.159 4.019 4.320 -0.236 0.000 0.284 127 K C -0.127 176.477 176.600 0.006 0.000 1.235 127 K CA 0.178 56.472 56.287 0.012 0.000 0.833 127 K CB -1.028 31.480 32.500 0.013 0.000 1.330 127 K HN 0.604 nan 8.250 nan 0.000 0.510 128 Q N 0.344 120.145 119.800 0.002 0.000 2.488 128 Q HA -0.109 4.089 4.340 -0.236 0.000 0.211 128 Q C 0.997 176.996 176.000 -0.002 0.000 0.967 128 Q CA 1.937 57.739 55.803 -0.002 0.000 0.926 128 Q CB -0.056 28.677 28.738 -0.009 0.000 0.992 128 Q HN 0.682 nan 8.270 nan 0.000 0.506 129 D N -1.595 118.804 120.400 -0.001 0.000 2.363 129 D HA -0.068 4.431 4.640 -0.236 0.000 0.220 129 D C 0.295 176.596 176.300 0.002 0.000 0.994 129 D CA 0.344 54.344 54.000 0.000 0.000 0.890 129 D CB 0.145 40.946 40.800 0.002 0.000 0.906 129 D HN -0.039 nan 8.370 nan 0.000 0.530 130 M N 1.169 120.770 119.600 0.003 0.000 2.144 130 M HA 0.178 4.516 4.480 -0.236 0.000 0.356 130 M C 1.107 177.408 176.300 0.002 0.000 1.217 130 M CA -0.146 55.156 55.300 0.003 0.000 1.087 130 M CB 1.347 33.949 32.600 0.005 0.000 1.609 130 M HN 0.030 nan 8.290 nan 0.000 0.467 131 E N 1.755 121.956 120.200 0.002 0.000 2.086 131 E HA -0.224 3.984 4.350 -0.236 0.000 0.200 131 E C 0.830 177.431 176.600 0.001 0.000 1.012 131 E CA 1.467 57.868 56.400 0.001 0.000 0.812 131 E CB 0.352 30.053 29.700 0.001 0.000 0.743 131 E HN 0.571 nan 8.360 nan 0.000 0.453 132 Q N -0.580 119.222 119.800 0.002 0.000 2.466 132 Q HA 0.104 4.303 4.340 -0.236 0.000 0.210 132 Q C -0.106 175.896 176.000 0.003 0.000 0.961 132 Q CA 0.135 55.940 55.803 0.003 0.000 0.953 132 Q CB 0.453 29.193 28.738 0.003 0.000 1.011 132 Q HN 0.107 nan 8.270 nan 0.000 0.516 133 A N 1.665 124.486 122.820 0.003 0.000 2.454 133 A HA 0.320 4.498 4.320 -0.236 0.000 0.260 133 A C 0.495 178.082 177.584 0.004 0.000 1.106 133 A CA -0.500 51.540 52.037 0.004 0.000 0.780 133 A CB -0.114 18.889 19.000 0.004 0.000 1.044 133 A HN 0.331 nan 8.150 nan 0.000 0.498 134 M N 2.357 121.960 119.600 0.005 0.000 2.232 134 M HA 0.444 4.783 4.480 -0.236 0.000 0.321 134 M C 0.652 176.954 176.300 0.005 0.000 1.101 134 M CA 0.154 55.457 55.300 0.005 0.000 1.181 134 M CB -0.622 31.982 32.600 0.007 0.000 1.432 134 M HN 0.667 nan 8.290 nan 0.000 0.457 135 T N -1.260 113.295 114.554 0.003 0.000 2.899 135 T HA 0.347 4.556 4.350 -0.236 0.000 0.295 135 T C -2.025 172.677 174.700 0.003 0.000 1.033 135 T CA -1.380 60.720 62.100 -0.000 0.000 1.084 135 T CB 0.270 69.136 68.868 -0.003 0.000 0.979 135 T HN 0.558 nan 8.240 nan 0.000 0.532 136 P HA -0.073 nan 4.420 nan 0.000 0.217 136 P C 1.659 178.965 177.300 0.010 0.000 1.148 136 P CA 0.930 64.030 63.100 -0.000 0.000 0.828 136 P CB -0.026 31.657 31.700 -0.028 0.000 0.783 137 S N -0.688 115.015 115.700 0.005 0.000 2.357 137 S HA -0.132 4.197 4.470 -0.236 0.000 0.221 137 S C 1.821 176.432 174.600 0.017 0.000 1.031 137 S CA 1.054 59.262 58.200 0.014 0.000 0.982 137 S CB -0.709 62.494 63.200 0.004 0.000 0.853 137 S HN 0.302 nan 8.310 nan 0.000 0.458 138 E N 0.889 121.095 120.200 0.011 0.000 2.058 138 E HA -0.192 4.016 4.350 -0.236 0.000 0.194 138 E C 2.076 178.682 176.600 0.010 0.000 0.997 138 E CA 1.271 57.677 56.400 0.009 0.000 0.801 138 E CB -0.201 29.503 29.700 0.007 0.000 0.746 138 E HN 0.421 nan 8.360 nan 0.000 0.450 139 M N 0.460 120.068 119.600 0.013 0.000 2.067 139 M HA -0.198 4.140 4.480 -0.236 0.000 0.260 139 M C 2.283 178.586 176.300 0.005 0.000 1.069 139 M CA 1.904 57.213 55.300 0.015 0.000 1.117 139 M CB -0.093 32.522 32.600 0.025 0.000 1.334 139 M HN 0.137 nan 8.290 nan 0.000 0.407 140 A N 0.839 123.667 122.820 0.014 0.000 1.917 140 A HA -0.234 3.944 4.320 -0.236 0.000 0.219 140 A C 1.797 179.367 177.584 -0.024 0.000 1.182 140 A CA 2.268 54.303 52.037 -0.004 0.000 0.633 140 A CB -1.105 17.951 19.000 0.094 0.000 0.819 140 A HN 0.675 nan 8.150 nan 0.000 0.448 141 N N 0.184 118.887 118.700 0.005 0.000 2.142 141 N HA -0.057 4.542 4.740 -0.236 0.000 0.186 141 N C 1.835 177.337 175.510 -0.014 0.000 1.023 141 N CA 1.505 54.555 53.050 0.001 0.000 0.852 141 N CB -0.591 37.902 38.487 0.011 0.000 0.998 141 N HN 0.474 nan 8.380 nan 0.000 0.424 142 A N 0.640 123.454 122.820 -0.010 0.000 2.067 142 A HA 0.033 4.211 4.320 -0.236 0.000 0.219 142 A C 2.098 179.671 177.584 -0.018 0.000 1.158 142 A CA 0.746 52.778 52.037 -0.009 0.000 0.661 142 A CB -0.368 18.633 19.000 0.001 0.000 0.801 142 A HN 0.212 nan 8.150 nan 0.000 0.452 143 L N -1.738 119.463 121.223 -0.036 0.000 2.585 143 L HA 0.226 4.424 4.340 -0.236 0.000 0.226 143 L C 1.672 178.480 176.870 -0.104 0.000 1.113 143 L CA 0.522 55.329 54.840 -0.055 0.000 0.876 143 L CB 0.018 42.042 42.059 -0.058 0.000 1.072 143 L HN 0.540 nan 8.230 nan 0.000 0.468 144 G N 0.190 108.931 108.800 -0.097 0.000 2.148 144 G HA2 -0.305 3.514 3.960 -0.236 0.000 0.254 144 G HA3 -0.305 3.514 3.960 -0.236 0.000 0.254 144 G C 0.940 175.730 174.900 -0.183 0.000 0.981 144 G CA 0.471 45.508 45.100 -0.105 0.000 0.670 144 G HN 0.292 nan 8.290 nan 0.000 0.528 145 L N -0.072 120.965 121.223 -0.310 0.000 2.051 145 L HA -0.127 4.071 4.340 -0.236 0.000 0.214 145 L C 0.421 177.083 176.870 -0.347 0.000 1.076 145 L CA 2.270 56.701 54.840 -0.683 0.000 0.758 145 L CB -1.487 39.894 42.059 -1.131 0.000 0.890 145 L HN 0.227 nan 8.230 nan 0.000 0.433 146 P HA -0.176 nan 4.420 nan 0.000 0.218 146 P C 1.288 178.684 177.300 0.160 0.000 1.146 146 P CA 1.694 64.931 63.100 0.229 0.000 0.813 146 P CB 0.023 31.807 31.700 0.139 0.000 0.778 147 A N -1.079 121.771 122.820 0.049 0.000 2.021 147 A HA 0.005 4.183 4.320 -0.236 0.000 0.216 147 A C 0.841 178.456 177.584 0.051 0.000 1.163 147 A CA 0.270 52.331 52.037 0.040 0.000 0.676 147 A CB -0.959 18.040 19.000 -0.002 0.000 0.818 147 A HN 0.009 nan 8.150 nan 0.000 0.453 148 L N 1.867 123.102 121.223 0.021 0.000 2.737 148 L HA -0.019 4.179 4.340 -0.236 0.000 0.279 148 L C 0.089 177.048 176.870 0.148 0.000 1.200 148 L CA 0.886 55.747 54.840 0.035 0.000 0.952 148 L CB -0.996 41.007 42.059 -0.092 0.000 1.240 148 L HN 0.444 nan 8.230 nan 0.000 0.486 149 K N 2.211 122.663 120.400 0.088 0.000 2.118 149 K HA 0.426 4.604 4.320 -0.236 0.000 0.254 149 K C 0.303 176.955 176.600 0.087 0.000 0.961 149 K CA -0.787 55.554 56.287 0.090 0.000 0.876 149 K CB 0.739 33.271 32.500 0.054 0.000 1.077 149 K HN 0.384 nan 8.250 nan 0.000 0.440 150 D N 0.014 120.465 120.400 0.085 0.000 2.955 150 D HA -0.177 4.321 4.640 -0.236 0.000 0.226 150 D C -0.716 175.644 176.300 0.100 0.000 1.178 150 D CA 0.926 54.970 54.000 0.074 0.000 0.808 150 D CB -0.381 40.447 40.800 0.047 0.000 1.099 150 D HN 0.435 nan 8.370 nan 0.000 0.421 151 R N 0.645 121.244 120.500 0.163 0.000 2.393 151 R HA 0.319 4.517 4.340 -0.236 0.000 0.315 151 R C 0.255 176.759 176.300 0.339 0.000 0.952 151 R CA -0.507 55.734 56.100 0.236 0.000 0.842 151 R CB 1.308 31.757 30.300 0.248 0.000 1.163 151 R HN 0.020 nan 8.270 nan 0.000 0.450 152 K N 4.607 125.169 120.400 0.271 0.000 2.273 152 K HA 0.259 4.438 4.320 -0.236 0.000 0.287 152 K C -0.054 176.833 176.600 0.477 0.000 1.089 152 K CA -0.202 56.252 56.287 0.279 0.000 0.909 152 K CB 0.856 33.475 32.500 0.197 0.000 1.123 152 K HN 0.515 nan 8.250 nan 0.000 0.473 153 W N 1.770 123.224 121.300 0.256 0.000 3.039 153 W HA 0.638 5.155 4.660 -0.238 0.000 0.354 153 W C -1.336 175.132 176.519 -0.084 0.000 1.206 153 W CA -0.930 56.508 57.345 0.155 0.000 1.134 153 W CB 1.149 30.636 29.460 0.046 0.000 1.493 153 W HN 0.389 nan 8.180 nan 0.000 0.591 154 Q N 1.267 121.106 119.800 0.065 0.000 2.617 154 Q HA 0.519 4.717 4.340 -0.236 0.000 0.270 154 Q C -2.371 173.613 176.000 -0.026 0.000 0.967 154 Q CA -0.459 55.101 55.803 -0.404 0.000 0.887 154 Q CB 2.354 30.238 28.738 -1.424 0.000 1.516 154 Q HN 0.642 nan 8.270 nan 0.000 0.395 155 I N 3.267 123.753 120.570 -0.141 0.000 2.474 155 I HA 0.722 4.750 4.170 -0.236 0.000 0.294 155 I C -1.492 174.450 176.117 -0.292 0.000 1.005 155 I CA -0.834 60.474 61.300 0.015 0.000 1.113 155 I CB 0.789 38.860 38.000 0.118 0.000 1.289 155 I HN 0.628 nan 8.210 nan 0.000 0.436 156 F N 5.841 125.752 119.950 -0.065 0.000 2.551 156 F HA 0.443 4.830 4.527 -0.234 0.000 0.316 156 F C -0.481 175.226 175.800 -0.155 0.000 1.089 156 F CA -0.801 57.105 58.000 -0.157 0.000 0.915 156 F CB 1.857 40.686 39.000 -0.285 0.000 1.186 156 F HN 0.288 nan 8.300 nan 0.000 0.456 157 K N 0.497 120.912 120.400 0.026 0.000 2.201 157 K HA 0.748 4.927 4.320 -0.236 0.000 0.278 157 K C -0.605 175.953 176.600 -0.070 0.000 1.027 157 K CA -0.488 55.790 56.287 -0.015 0.000 0.909 157 K CB 1.382 33.872 32.500 -0.016 0.000 1.062 157 K HN 0.730 nan 8.250 nan 0.000 0.465 158 T N -1.689 112.809 114.554 -0.093 0.000 2.865 158 T HA 0.459 4.667 4.350 -0.236 0.000 0.294 158 T C -0.841 173.824 174.700 -0.057 0.000 1.119 158 T CA -0.997 61.020 62.100 -0.138 0.000 1.007 158 T CB 1.788 70.477 68.868 -0.299 0.000 1.225 158 T HN 0.494 nan 8.240 nan 0.000 0.515 159 S N -0.722 114.948 115.700 -0.050 0.000 2.750 159 S HA 0.597 4.925 4.470 -0.236 0.000 0.276 159 S C 0.894 175.492 174.600 -0.004 0.000 1.165 159 S CA -0.115 58.076 58.200 -0.015 0.000 1.047 159 S CB 0.681 63.874 63.200 -0.012 0.000 1.056 159 S HN 1.149 nan 8.310 nan 0.000 0.481 160 A N 3.487 126.318 122.820 0.018 0.000 1.929 160 A HA 0.018 4.196 4.320 -0.236 0.000 0.216 160 A C 2.159 179.760 177.584 0.028 0.000 1.176 160 A CA 2.108 54.164 52.037 0.032 0.000 0.628 160 A CB -1.208 17.821 19.000 0.049 0.000 0.816 160 A HN 0.996 nan 8.150 nan 0.000 0.444 161 T N -2.239 112.328 114.554 0.022 0.000 2.732 161 T HA -0.056 4.152 4.350 -0.236 0.000 0.261 161 T C 1.719 176.428 174.700 0.015 0.000 1.040 161 T CA 1.243 63.355 62.100 0.020 0.000 1.145 161 T CB -0.196 68.682 68.868 0.016 0.000 0.866 161 T HN 0.237 nan 8.240 nan 0.000 0.427 162 K N 1.364 121.769 120.400 0.009 0.000 2.366 162 K HA 0.207 4.386 4.320 -0.236 0.000 0.198 162 K C 1.790 178.393 176.600 0.005 0.000 1.044 162 K CA 0.775 57.065 56.287 0.006 0.000 0.973 162 K CB -0.791 31.710 32.500 0.002 0.000 0.767 162 K HN 0.703 nan 8.250 nan 0.000 0.475 163 G N 2.517 111.319 108.800 0.003 0.000 2.176 163 G HA2 -0.269 3.550 3.960 -0.236 0.000 0.252 163 G HA3 -0.269 3.550 3.960 -0.236 0.000 0.252 163 G C 0.206 175.098 174.900 -0.013 0.000 1.024 163 G CA 0.799 45.900 45.100 0.001 0.000 0.755 163 G HN 0.423 nan 8.290 nan 0.000 0.507 164 T N -3.284 111.255 114.554 -0.024 0.000 2.902 164 T HA 0.708 4.917 4.350 -0.236 0.000 0.283 164 T C 1.508 176.167 174.700 -0.069 0.000 1.009 164 T CA 0.650 62.731 62.100 -0.032 0.000 1.051 164 T CB 1.939 70.795 68.868 -0.020 0.000 0.999 164 T HN 2.037 nan 8.240 nan 0.000 0.474 165 G N 1.382 110.141 108.800 -0.069 0.000 2.199 165 G HA2 -0.259 3.560 3.960 -0.236 0.000 0.254 165 G HA3 -0.259 3.560 3.960 -0.236 0.000 0.254 165 G C 0.726 175.491 174.900 -0.224 0.000 0.982 165 G CA 0.365 45.400 45.100 -0.110 0.000 0.632 165 G HN 0.734 nan 8.290 nan 0.000 0.529 166 L N 0.218 121.326 121.223 -0.192 0.000 2.044 166 L HA 0.050 4.248 4.340 -0.236 0.000 0.205 166 L C 2.550 179.316 176.870 -0.174 0.000 1.075 166 L CA 1.643 56.349 54.840 -0.224 0.000 0.747 166 L CB -0.550 41.448 42.059 -0.102 0.000 0.903 166 L HN 0.114 nan 8.230 nan 0.000 0.435 167 D N 0.314 120.680 120.400 -0.057 0.000 2.149 167 D HA -0.189 4.309 4.640 -0.236 0.000 0.198 167 D C 2.013 178.304 176.300 -0.015 0.000 0.990 167 D CA 1.364 55.384 54.000 0.033 0.000 0.839 167 D CB -0.024 40.839 40.800 0.105 0.000 0.948 167 D HN 0.375 nan 8.370 nan 0.000 0.460 168 E N 1.310 121.487 120.200 -0.038 0.000 2.051 168 E HA -0.096 4.112 4.350 -0.236 0.000 0.192 168 E C 2.141 178.634 176.600 -0.178 0.000 0.991 168 E CA 1.177 57.586 56.400 0.014 0.000 0.799 168 E CB -0.407 29.367 29.700 0.124 0.000 0.748 168 E HN 0.230 nan 8.360 nan 0.000 0.449 169 A N 0.954 123.412 122.820 -0.604 0.000 1.908 169 A HA -0.205 3.973 4.320 -0.236 0.000 0.218 169 A C 2.104 179.388 177.584 -0.501 0.000 1.181 169 A CA 1.670 52.987 52.037 -1.200 0.000 0.627 169 A CB -0.427 17.861 19.000 -1.188 0.000 0.818 169 A HN 0.124 nan 8.150 nan 0.000 0.445 170 M N -0.551 118.797 119.600 -0.420 0.000 2.213 170 M HA -0.093 4.245 4.480 -0.236 0.000 0.263 170 M C 1.941 177.917 176.300 -0.540 0.000 1.062 170 M CA 1.170 56.116 55.300 -0.590 0.000 1.105 170 M CB -1.313 30.694 32.600 -0.988 0.000 1.385 170 M HN 0.405 nan 8.290 nan 0.000 0.417 171 E N -1.089 118.958 120.200 -0.255 0.000 2.051 171 E HA -0.224 3.984 4.350 -0.236 0.000 0.192 171 E C 1.860 178.517 176.600 0.095 0.000 0.991 171 E CA 1.234 57.664 56.400 0.050 0.000 0.799 171 E CB -0.399 29.403 29.700 0.169 0.000 0.748 171 E HN 0.686 nan 8.360 nan 0.000 0.449 172 W N 1.018 122.298 121.300 -0.032 0.000 2.363 172 W HA -0.189 4.322 4.660 -0.248 0.000 0.296 172 W C 2.114 178.655 176.519 0.037 0.000 1.212 172 W CA 1.181 58.570 57.345 0.074 0.000 1.260 172 W CB -0.280 29.356 29.460 0.293 0.000 1.131 172 W HN 0.118 nan 8.180 nan 0.000 0.530 173 L N 0.172 121.515 121.223 0.199 0.000 2.027 173 L HA -0.132 4.067 4.340 -0.236 0.000 0.206 173 L C 2.279 179.119 176.870 -0.051 0.000 1.074 173 L CA 1.990 56.872 54.840 0.071 0.000 0.745 173 L CB -1.408 40.683 42.059 0.054 0.000 0.898 173 L HN -0.059 nan 8.230 nan 0.000 0.433 174 V N 0.110 120.021 119.914 -0.006 0.000 2.287 174 V HA -0.300 3.678 4.120 -0.236 0.000 0.248 174 V C 2.547 178.656 176.094 0.024 0.000 1.053 174 V CA 2.207 64.578 62.300 0.118 0.000 1.027 174 V CB -0.623 31.334 31.823 0.224 0.000 0.646 174 V HN 0.531 nan 8.190 nan 0.000 0.447 175 E N -0.494 119.672 120.200 -0.057 0.000 2.072 175 E HA -0.146 4.063 4.350 -0.236 0.000 0.190 175 E C 2.272 178.743 176.600 -0.214 0.000 0.982 175 E CA 1.595 57.932 56.400 -0.105 0.000 0.803 175 E CB -0.312 29.330 29.700 -0.096 0.000 0.755 175 E HN 0.579 nan 8.360 nan 0.000 0.453 176 T N 2.391 116.692 114.554 -0.422 0.000 2.652 176 T HA -0.160 4.049 4.350 -0.236 0.000 0.267 176 T C 1.977 176.528 174.700 -0.248 0.000 1.039 176 T CA 1.585 63.385 62.100 -0.500 0.000 1.153 176 T CB -0.253 68.019 68.868 -0.993 0.000 0.863 176 T HN 0.132 nan 8.240 nan 0.000 0.428 177 L N 0.182 121.307 121.223 -0.165 0.000 2.291 177 L HA 0.282 4.481 4.340 -0.236 0.000 0.214 177 L C 1.923 178.767 176.870 -0.042 0.000 1.120 177 L CA 1.328 56.131 54.840 -0.062 0.000 0.799 177 L CB -0.831 41.236 42.059 0.014 0.000 0.925 177 L HN -0.013 nan 8.230 nan 0.000 0.446 178 K N 0.195 120.567 120.400 -0.046 0.000 2.283 178 K HA -0.036 4.143 4.320 -0.236 0.000 0.202 178 K C 1.864 178.439 176.600 -0.041 0.000 1.048 178 K CA 1.045 57.312 56.287 -0.033 0.000 0.948 178 K CB -0.006 32.480 32.500 -0.022 0.000 0.742 178 K HN 0.487 nan 8.250 nan 0.000 0.458 179 S N 0.511 116.175 115.700 -0.060 0.000 2.310 179 S HA -0.078 4.250 4.470 -0.236 0.000 0.201 179 S C 0.504 175.080 174.600 -0.040 0.000 1.032 179 S CA 0.270 58.437 58.200 -0.054 0.000 0.993 179 S CB -0.236 62.919 63.200 -0.075 0.000 0.970 179 S HN 0.408 nan 8.310 nan 0.000 0.446 180 R N 0.000 120.474 120.500 -0.043 0.000 2.786 180 R HA 0.000 4.198 4.340 -0.236 0.000 0.208 180 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 180 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535