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 3kkg_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXXQD RSPIETQNVE TVLRLFDEGW DATA SEQUENCE GAQDGWRDVW RETXTPGFRS IFHSNQAVEG IEQAIAFNAV LFEGFPRLEV DATA SEQUENCE VVENVTVEGD NVVVQARLTG AQDGPFLGVP PSGQXVDVPD VTLFTLADGQ DATA SEQUENCE VIEXRYFTDL LAVXTAISAP P 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 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.897 174.900 -0.004 0.000 0.946 0 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 29 D N 2.552 122.950 120.400 -0.003 0.000 2.362 29 D HA 0.188 4.826 4.640 -0.003 0.000 0.242 29 D C -0.137 176.161 176.300 -0.003 0.000 1.132 29 D CA 0.060 54.058 54.000 -0.004 0.000 0.907 29 D CB 0.719 41.516 40.800 -0.004 0.000 1.195 29 D HN 0.351 nan 8.370 nan 0.000 0.429 30 R N 0.517 121.015 120.500 -0.004 0.000 2.585 30 R HA 0.129 4.467 4.340 -0.003 0.000 0.275 30 R C 0.702 177.001 176.300 -0.002 0.000 1.018 30 R CA -0.100 55.999 56.100 -0.003 0.000 1.072 30 R CB 0.270 30.568 30.300 -0.004 0.000 0.953 30 R HN 0.501 nan 8.270 nan 0.000 0.419 31 S N 3.144 118.844 115.700 -0.000 0.000 2.589 31 S HA 0.101 4.569 4.470 -0.003 0.000 0.265 31 S C -1.692 172.908 174.600 -0.001 0.000 1.342 31 S CA -1.267 56.933 58.200 0.000 0.000 1.005 31 S CB 0.976 64.177 63.200 0.002 0.000 0.909 31 S HN 0.345 nan 8.310 nan 0.000 0.555 32 P HA -0.084 nan 4.420 nan 0.000 0.216 32 P C 1.346 178.645 177.300 -0.002 0.000 1.153 32 P CA 1.212 64.311 63.100 -0.001 0.000 0.858 32 P CB -0.092 31.607 31.700 -0.001 0.000 0.789 33 I N -0.681 119.890 120.570 0.000 0.000 2.252 33 I HA -0.212 3.956 4.170 -0.003 0.000 0.245 33 I C 2.325 178.442 176.117 0.000 0.000 1.102 33 I CA 1.446 62.747 61.300 0.001 0.000 1.385 33 I CB -0.580 37.422 38.000 0.005 0.000 1.064 33 I HN -0.019 nan 8.210 nan 0.000 0.414 34 E N -0.046 120.155 120.200 0.002 0.000 2.058 34 E HA -0.257 4.091 4.350 -0.003 0.000 0.194 34 E C 2.184 178.781 176.600 -0.005 0.000 0.997 34 E CA 1.944 58.345 56.400 0.002 0.000 0.801 34 E CB -0.227 29.475 29.700 0.003 0.000 0.746 34 E HN 0.365 nan 8.360 nan 0.000 0.450 35 T N 0.156 114.707 114.554 -0.006 0.000 2.788 35 T HA -0.212 4.136 4.350 -0.003 0.000 0.268 35 T C 1.925 176.617 174.700 -0.014 0.000 1.044 35 T CA 1.643 63.737 62.100 -0.010 0.000 1.139 35 T CB -0.051 68.812 68.868 -0.009 0.000 0.867 35 T HN -0.008 nan 8.240 nan 0.000 0.454 36 Q N 1.073 120.866 119.800 -0.012 0.000 2.119 36 Q HA -0.028 4.310 4.340 -0.003 0.000 0.201 36 Q C 2.133 178.119 176.000 -0.024 0.000 0.972 36 Q CA 1.619 57.413 55.803 -0.015 0.000 0.847 36 Q CB -0.520 28.212 28.738 -0.011 0.000 0.903 36 Q HN 0.454 nan 8.270 nan 0.000 0.433 37 N N -0.766 117.922 118.700 -0.021 0.000 2.120 37 N HA -0.126 4.612 4.740 -0.003 0.000 0.188 37 N C 1.634 177.113 175.510 -0.052 0.000 1.024 37 N CA 1.490 54.522 53.050 -0.030 0.000 0.852 37 N CB -0.413 38.068 38.487 -0.010 0.000 1.003 37 N HN 0.132 nan 8.380 nan 0.000 0.424 38 V N 1.661 121.552 119.914 -0.038 0.000 2.295 38 V HA -0.200 3.918 4.120 -0.003 0.000 0.246 38 V C 2.055 178.118 176.094 -0.052 0.000 1.049 38 V CA 1.563 63.835 62.300 -0.047 0.000 1.024 38 V CB -0.473 31.331 31.823 -0.032 0.000 0.648 38 V HN 0.347 nan 8.190 nan 0.000 0.447 39 E N -0.181 119.996 120.200 -0.037 0.000 2.058 39 E HA -0.217 4.131 4.350 -0.003 0.000 0.194 39 E C 2.290 178.867 176.600 -0.037 0.000 0.997 39 E CA 1.910 58.293 56.400 -0.028 0.000 0.801 39 E CB -0.343 29.345 29.700 -0.019 0.000 0.746 39 E HN 0.576 nan 8.360 nan 0.000 0.450 40 T N 0.815 115.336 114.554 -0.055 0.000 2.708 40 T HA -0.130 4.218 4.350 -0.003 0.000 0.266 40 T C 2.103 176.728 174.700 -0.126 0.000 1.037 40 T CA 1.124 63.178 62.100 -0.076 0.000 1.146 40 T CB -0.216 68.606 68.868 -0.078 0.000 0.865 40 T HN -0.025 nan 8.240 nan 0.000 0.435 41 V N 1.398 121.200 119.914 -0.187 0.000 2.407 41 V HA -0.075 4.043 4.120 -0.003 0.000 0.248 41 V C 2.431 178.472 176.094 -0.087 0.000 1.055 41 V CA 1.334 63.431 62.300 -0.337 0.000 1.049 41 V CB -0.599 30.911 31.823 -0.523 0.000 0.662 41 V HN 0.444 nan 8.190 nan 0.000 0.455 42 L N -0.548 120.677 121.223 0.002 0.000 2.275 42 L HA -0.133 4.205 4.340 -0.003 0.000 0.215 42 L C 2.690 179.666 176.870 0.178 0.000 1.119 42 L CA 1.180 56.101 54.840 0.135 0.000 0.790 42 L CB -0.516 41.559 42.059 0.027 0.000 0.919 42 L HN 0.283 nan 8.230 nan 0.000 0.443 43 R N 0.042 120.589 120.500 0.078 0.000 2.159 43 R HA -0.146 4.192 4.340 -0.003 0.000 0.237 43 R C 2.041 178.408 176.300 0.113 0.000 1.131 43 R CA 1.051 57.199 56.100 0.081 0.000 0.982 43 R CB -0.360 29.962 30.300 0.038 0.000 0.868 43 R HN 0.383 nan 8.270 nan 0.000 0.453 44 L N -0.446 120.813 121.223 0.060 0.000 2.465 44 L HA -0.057 4.281 4.340 -0.003 0.000 0.224 44 L C 1.011 177.838 176.870 -0.073 0.000 1.145 44 L CA 0.742 55.575 54.840 -0.012 0.000 0.834 44 L CB -0.072 41.849 42.059 -0.231 0.000 0.944 44 L HN 0.100 nan 8.230 nan 0.000 0.451 45 F N -1.233 118.820 119.950 0.173 0.000 2.695 45 F HA 0.093 4.619 4.527 -0.002 0.000 0.303 45 F C 1.388 177.188 175.800 -0.001 0.000 1.091 45 F CA -0.044 57.998 58.000 0.070 0.000 1.300 45 F CB 0.168 39.138 39.000 -0.050 0.000 1.071 45 F HN 0.046 nan 8.300 nan 0.000 0.578 46 D N -0.338 120.185 120.400 0.204 0.000 3.029 46 D HA -0.045 4.593 4.640 -0.003 0.000 0.181 46 D C 2.002 178.419 176.300 0.196 0.000 1.356 46 D CA 0.528 54.621 54.000 0.154 0.000 1.532 46 D CB -0.224 40.641 40.800 0.108 0.000 1.204 46 D HN -0.019 nan 8.370 nan 0.000 0.184 47 E N 0.367 120.664 120.200 0.162 0.000 2.204 47 E HA -0.032 4.316 4.350 -0.003 0.000 0.195 47 E C 1.493 178.231 176.600 0.231 0.000 0.990 47 E CA 1.357 57.856 56.400 0.165 0.000 0.821 47 E CB -0.414 29.357 29.700 0.119 0.000 0.750 47 E HN 0.338 nan 8.360 nan 0.000 0.477 48 G N 0.589 109.553 108.800 0.273 0.000 3.284 48 G HA2 -0.041 3.917 3.960 -0.003 0.000 0.236 48 G HA3 -0.041 3.917 3.960 -0.003 0.000 0.236 48 G C -0.171 174.977 174.900 0.413 0.000 1.158 48 G CA -0.651 44.697 45.100 0.414 0.000 0.774 48 G HN 0.239 nan 8.290 nan 0.000 0.545 49 W N 1.172 122.482 121.300 0.017 0.000 2.238 49 W HA 0.336 4.995 4.660 -0.002 0.000 0.321 49 W C 1.032 177.149 176.519 -0.671 0.000 1.293 49 W CA -0.479 56.734 57.345 -0.220 0.000 1.204 49 W CB 1.429 30.834 29.460 -0.092 0.000 1.167 49 W HN 0.038 nan 8.180 nan 0.000 0.553 50 G N 2.642 110.113 108.800 -2.215 0.000 2.559 50 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.216 50 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.216 50 G C 1.191 174.810 174.900 -2.135 0.000 1.126 50 G CA 0.748 43.871 45.100 -3.295 0.000 0.778 50 G HN 0.603 nan 8.290 nan 0.000 0.543 51 A N -0.910 121.074 122.820 -1.393 0.000 2.208 51 A HA 0.326 4.644 4.320 -0.003 0.000 0.209 51 A C 1.254 178.791 177.584 -0.078 0.000 1.161 51 A CA 0.492 52.310 52.037 -0.364 0.000 0.782 51 A CB 0.046 19.101 19.000 0.091 0.000 0.816 51 A HN 0.358 nan 8.150 nan 0.000 0.477 52 Q N 1.186 120.953 119.800 -0.055 0.000 2.307 52 Q HA 0.387 4.725 4.340 -0.003 0.000 0.262 52 Q C -1.487 174.624 176.000 0.186 0.000 0.961 52 Q CA -0.635 55.237 55.803 0.115 0.000 0.882 52 Q CB 0.642 29.485 28.738 0.176 0.000 1.264 52 Q HN 0.267 nan 8.270 nan 0.000 0.446 53 D N 2.922 123.396 120.400 0.124 0.000 2.533 53 D HA 0.318 4.956 4.640 -0.003 0.000 0.236 53 D C 0.882 177.218 176.300 0.060 0.000 1.137 53 D CA 2.056 56.106 54.000 0.082 0.000 0.867 53 D CB 0.563 41.387 40.800 0.040 0.000 1.170 53 D HN 0.818 nan 8.370 nan 0.000 0.474 54 G N 2.586 111.367 108.800 -0.031 0.000 2.176 54 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.232 54 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.232 54 G C 1.102 175.958 174.900 -0.073 0.000 0.986 54 G CA 0.289 45.342 45.100 -0.079 0.000 0.643 54 G HN 0.612 nan 8.290 nan 0.000 0.522 55 W N 0.888 122.123 121.300 -0.109 0.000 2.374 55 W HA -0.016 4.643 4.660 -0.003 0.000 0.288 55 W C 1.749 178.193 176.519 -0.126 0.000 1.218 55 W CA 1.116 58.395 57.345 -0.110 0.000 1.245 55 W CB -0.870 28.440 29.460 -0.250 0.000 1.126 55 W HN 0.351 nan 8.180 nan 0.000 0.545 56 R N 0.818 120.748 120.500 -0.950 0.000 2.081 56 R HA -0.142 4.196 4.340 -0.003 0.000 0.235 56 R C 1.822 177.962 176.300 -0.267 0.000 1.131 56 R CA 2.016 57.585 56.100 -0.886 0.000 0.960 56 R CB -0.487 29.174 30.300 -1.064 0.000 0.856 56 R HN 0.056 nan 8.270 nan 0.000 0.436 57 D N 0.039 120.321 120.400 -0.197 0.000 2.219 57 D HA -0.091 4.547 4.640 -0.003 0.000 0.205 57 D C 1.915 178.231 176.300 0.027 0.000 0.970 57 D CA 0.853 54.810 54.000 -0.072 0.000 0.851 57 D CB 0.019 40.774 40.800 -0.074 0.000 0.943 57 D HN 0.028 nan 8.370 nan 0.000 0.488 58 V N 0.061 120.033 119.914 0.096 0.000 2.358 58 V HA -0.203 3.915 4.120 -0.003 0.000 0.246 58 V C 2.117 178.342 176.094 0.219 0.000 1.047 58 V CA 1.125 63.522 62.300 0.161 0.000 1.035 58 V CB -0.558 31.398 31.823 0.221 0.000 0.658 58 V HN 0.207 nan 8.190 nan 0.000 0.452 59 W N 0.873 122.175 121.300 0.004 0.000 2.338 59 W HA -0.118 4.540 4.660 -0.004 0.000 0.304 59 W C 2.759 179.227 176.519 -0.084 0.000 1.212 59 W CA 1.355 58.681 57.345 -0.032 0.000 1.264 59 W CB -0.707 28.780 29.460 0.046 0.000 1.142 59 W HN 0.127 nan 8.180 nan 0.000 0.512 60 R N 0.194 120.785 120.500 0.151 0.000 2.120 60 R HA -0.155 4.183 4.340 -0.003 0.000 0.234 60 R C 1.941 178.254 176.300 0.022 0.000 1.123 60 R CA 1.694 57.829 56.100 0.059 0.000 0.975 60 R CB -0.579 29.733 30.300 0.020 0.000 0.866 60 R HN 0.448 nan 8.270 nan 0.000 0.446 61 E N -0.151 120.061 120.200 0.020 0.000 2.371 61 E HA 0.016 4.364 4.350 -0.003 0.000 0.194 61 E C 0.147 176.733 176.600 -0.024 0.000 1.012 61 E CA 0.556 56.956 56.400 0.000 0.000 0.860 61 E CB 0.238 29.941 29.700 0.005 0.000 0.811 61 E HN -0.028 nan 8.360 nan 0.000 0.502 65 P HA 0.101 nan 4.420 nan 0.000 0.218 65 P C 1.471 178.851 177.300 0.133 0.000 1.148 65 P CA 1.423 64.585 63.100 0.104 0.000 0.822 65 P CB -0.294 31.447 31.700 0.068 0.000 0.784 66 G N -1.593 107.282 108.800 0.125 0.000 3.314 66 G HA2 -0.001 3.957 3.960 -0.003 0.000 0.238 66 G HA3 -0.001 3.957 3.960 -0.003 0.000 0.238 66 G C -0.026 174.961 174.900 0.145 0.000 1.184 66 G CA -0.459 44.706 45.100 0.109 0.000 0.806 66 G HN 0.133 nan 8.290 nan 0.000 0.536 67 F N 1.926 121.903 119.950 0.044 0.000 2.637 67 F HA 0.212 4.737 4.527 -0.004 0.000 0.372 67 F C 0.617 176.444 175.800 0.044 0.000 1.107 67 F CA -0.178 57.849 58.000 0.046 0.000 1.325 67 F CB 0.590 39.627 39.000 0.062 0.000 1.016 67 F HN -0.006 nan 8.300 nan 0.000 0.593 68 R N 3.515 123.574 120.500 -0.735 0.000 2.534 68 R HA 0.476 4.814 4.340 -0.003 0.000 0.301 68 R C -1.027 174.668 176.300 -1.008 0.000 0.961 68 R CA -0.786 54.923 56.100 -0.651 0.000 0.871 68 R CB 1.766 31.875 30.300 -0.319 0.000 1.170 68 R HN 0.716 nan 8.270 nan 0.000 0.446 69 S N 2.928 118.209 115.700 -0.699 0.000 2.478 69 S HA 0.566 5.034 4.470 -0.003 0.000 0.312 69 S C -0.337 174.100 174.600 -0.271 0.000 1.094 69 S CA -0.809 57.133 58.200 -0.430 0.000 1.081 69 S CB 0.883 63.997 63.200 -0.143 0.000 1.007 69 S HN 0.385 nan 8.310 nan 0.000 0.475 70 I N 3.712 124.167 120.570 -0.192 0.000 2.355 70 I HA 0.406 4.574 4.170 -0.003 0.000 0.288 70 I C -0.762 175.307 176.117 -0.080 0.000 0.999 70 I CA -0.461 60.747 61.300 -0.154 0.000 1.163 70 I CB 1.123 39.026 38.000 -0.162 0.000 1.316 70 I HN 0.740 nan 8.210 nan 0.000 0.454 71 F N 7.173 127.007 119.950 -0.194 0.000 2.334 71 F HA 0.459 4.984 4.527 -0.003 0.000 0.367 71 F C 0.805 176.580 175.800 -0.042 0.000 1.115 71 F CA 0.143 58.121 58.000 -0.037 0.000 1.116 71 F CB -0.387 38.701 39.000 0.147 0.000 1.230 71 F HN 0.712 nan 8.300 nan 0.000 0.484 72 H N 0.493 119.189 119.070 -0.624 0.000 1.452 72 H HA -0.303 4.250 4.556 -0.004 0.000 0.090 72 H C 1.489 176.599 175.328 -0.362 0.000 0.910 72 H CA 2.011 57.660 56.048 -0.664 0.000 1.901 72 H CB -1.312 28.178 29.762 -0.454 0.000 2.257 72 H HN 0.486 nan 8.280 nan 0.000 0.961 73 S N 1.148 116.851 115.700 0.006 0.000 2.605 73 S HA 0.164 4.632 4.470 -0.003 0.000 0.217 73 S C 0.307 174.920 174.600 0.021 0.000 0.958 73 S CA 0.215 58.426 58.200 0.018 0.000 0.919 73 S CB -0.421 62.817 63.200 0.062 0.000 0.780 73 S HN 0.465 nan 8.310 nan 0.000 0.507 74 N N 2.314 121.043 118.700 0.049 0.000 2.416 74 N HA 0.056 4.794 4.740 -0.003 0.000 0.246 74 N C -0.244 175.255 175.510 -0.018 0.000 1.260 74 N CA -0.311 52.768 53.050 0.048 0.000 0.897 74 N CB 0.310 38.861 38.487 0.106 0.000 1.110 74 N HN 0.268 nan 8.380 nan 0.000 0.439 75 Q N 0.802 120.585 119.800 -0.028 0.000 2.386 75 Q HA 0.070 4.408 4.340 -0.003 0.000 0.282 75 Q C -0.170 175.769 176.000 -0.101 0.000 1.050 75 Q CA -0.035 55.737 55.803 -0.053 0.000 0.918 75 Q CB 0.433 29.147 28.738 -0.041 0.000 1.266 75 Q HN 0.627 nan 8.270 nan 0.000 0.423 76 A N 2.150 124.905 122.820 -0.108 0.000 2.540 76 A HA 0.194 4.512 4.320 -0.003 0.000 0.239 76 A C -0.123 177.359 177.584 -0.169 0.000 1.061 76 A CA -0.322 51.623 52.037 -0.153 0.000 0.758 76 A CB 0.299 19.216 19.000 -0.138 0.000 0.991 76 A HN 0.441 nan 8.150 nan 0.000 0.502 77 V N 4.338 124.112 119.914 -0.233 0.000 2.385 77 V HA 0.214 4.332 4.120 -0.003 0.000 0.269 77 V C 0.080 176.089 176.094 -0.143 0.000 1.043 77 V CA -0.312 61.872 62.300 -0.192 0.000 0.906 77 V CB 0.900 32.560 31.823 -0.271 0.000 0.995 77 V HN 0.891 nan 8.190 nan 0.000 0.467 78 E N 3.639 123.793 120.200 -0.078 0.000 2.156 78 E HA 0.645 4.993 4.350 -0.003 0.000 0.279 78 E C 0.359 176.966 176.600 0.012 0.000 0.965 78 E CA -0.050 56.318 56.400 -0.052 0.000 0.789 78 E CB 1.957 31.635 29.700 -0.037 0.000 1.098 78 E HN 0.986 nan 8.360 nan 0.000 0.397 79 G N 2.259 111.090 108.800 0.052 0.000 2.784 79 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.686 79 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.686 79 G C 0.301 175.331 174.900 0.217 0.000 1.156 79 G CA -0.352 44.818 45.100 0.117 0.000 0.757 79 G HN 0.613 nan 8.290 nan 0.000 0.642 80 I N 0.535 121.259 120.570 0.257 0.000 2.226 80 I HA -0.095 4.073 4.170 -0.003 0.000 0.245 80 I C 2.384 178.665 176.117 0.274 0.000 1.100 80 I CA 1.794 63.298 61.300 0.340 0.000 1.374 80 I CB 0.024 38.164 38.000 0.233 0.000 1.057 80 I HN 0.682 nan 8.210 nan 0.000 0.413 81 E N 0.433 120.731 120.200 0.163 0.000 2.106 81 E HA -0.251 4.097 4.350 -0.003 0.000 0.192 81 E C 2.132 178.807 176.600 0.125 0.000 0.984 81 E CA 1.200 57.665 56.400 0.108 0.000 0.806 81 E CB -0.270 29.464 29.700 0.057 0.000 0.750 81 E HN 0.591 nan 8.360 nan 0.000 0.458 82 Q N 0.621 120.502 119.800 0.135 0.000 2.084 82 Q HA -0.043 4.295 4.340 -0.003 0.000 0.202 82 Q C 2.095 178.216 176.000 0.201 0.000 0.978 82 Q CA 1.797 57.678 55.803 0.130 0.000 0.844 82 Q CB -0.419 28.372 28.738 0.088 0.000 0.898 82 Q HN 0.296 nan 8.270 nan 0.000 0.426 83 A N 0.262 123.250 122.820 0.280 0.000 1.930 83 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 83 A C 2.088 179.971 177.584 0.498 0.000 1.175 83 A CA 1.063 53.358 52.037 0.429 0.000 0.627 83 A CB -0.648 18.741 19.000 0.649 0.000 0.815 83 A HN 0.345 nan 8.150 nan 0.000 0.443 84 I N -0.167 120.636 120.570 0.388 0.000 2.163 84 I HA -0.320 3.848 4.170 -0.003 0.000 0.243 84 I C 2.991 179.200 176.117 0.153 0.000 1.085 84 I CA 1.118 62.514 61.300 0.160 0.000 1.347 84 I CB -0.337 37.666 38.000 0.005 0.000 1.044 84 I HN 0.373 nan 8.210 nan 0.000 0.408 85 A N 0.524 123.425 122.820 0.135 0.000 1.908 85 A HA -0.283 4.035 4.320 -0.003 0.000 0.218 85 A C 2.240 179.895 177.584 0.119 0.000 1.181 85 A CA 1.666 53.763 52.037 0.101 0.000 0.627 85 A CB -1.020 18.029 19.000 0.083 0.000 0.818 85 A HN 0.474 nan 8.150 nan 0.000 0.445 86 F N 1.099 121.068 119.950 0.031 0.000 2.102 86 F HA -0.173 4.352 4.527 -0.004 0.000 0.298 86 F C 2.137 177.912 175.800 -0.041 0.000 1.105 86 F CA 1.942 59.929 58.000 -0.021 0.000 1.239 86 F CB -0.355 38.637 39.000 -0.014 0.000 0.991 86 F HN 0.353 nan 8.300 nan 0.000 0.474 87 N N 0.336 119.100 118.700 0.108 0.000 2.104 87 N HA -0.217 4.521 4.740 -0.003 0.000 0.190 87 N C 2.008 177.448 175.510 -0.116 0.000 1.024 87 N CA 1.123 54.125 53.050 -0.079 0.000 0.853 87 N CB -0.222 38.079 38.487 -0.310 0.000 1.008 87 N HN 0.406 nan 8.380 nan 0.000 0.424 88 A N 0.814 123.649 122.820 0.024 0.000 1.908 88 A HA -0.096 4.222 4.320 -0.003 0.000 0.218 88 A C 2.438 180.023 177.584 0.003 0.000 1.181 88 A CA 1.293 53.397 52.037 0.112 0.000 0.627 88 A CB -0.796 18.317 19.000 0.188 0.000 0.818 88 A HN 0.202 nan 8.150 nan 0.000 0.445 89 V N 0.225 120.071 119.914 -0.113 0.000 2.287 89 V HA -0.286 3.832 4.120 -0.003 0.000 0.248 89 V C 2.582 178.561 176.094 -0.192 0.000 1.053 89 V CA 2.041 64.233 62.300 -0.181 0.000 1.027 89 V CB -0.832 30.817 31.823 -0.290 0.000 0.646 89 V HN 0.587 nan 8.190 nan 0.000 0.447 90 L N -1.333 119.700 121.223 -0.316 0.000 2.012 90 L HA -0.196 4.142 4.340 -0.003 0.000 0.210 90 L C 2.393 179.203 176.870 -0.100 0.000 1.073 90 L CA 1.811 56.534 54.840 -0.195 0.000 0.748 90 L CB -0.683 41.154 42.059 -0.370 0.000 0.891 90 L HN 0.247 nan 8.230 nan 0.000 0.431 91 F N 0.201 120.053 119.950 -0.162 0.000 2.451 91 F HA -0.128 4.397 4.527 -0.004 0.000 0.299 91 F C 2.386 178.145 175.800 -0.068 0.000 1.101 91 F CA 0.856 58.759 58.000 -0.162 0.000 1.436 91 F CB -0.365 38.410 39.000 -0.375 0.000 1.074 91 F HN 0.107 nan 8.300 nan 0.000 0.553 92 E N -0.184 120.058 120.200 0.071 0.000 2.153 92 E HA -0.151 4.197 4.350 -0.003 0.000 0.194 92 E C 2.577 179.170 176.600 -0.012 0.000 0.988 92 E CA 0.902 57.319 56.400 0.029 0.000 0.811 92 E CB -0.436 29.267 29.700 0.005 0.000 0.746 92 E HN 0.482 nan 8.360 nan 0.000 0.466 93 G N 0.231 109.041 108.800 0.017 0.000 2.403 93 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.216 93 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.216 93 G C 0.435 175.003 174.900 -0.554 0.000 1.154 93 G CA 0.211 45.212 45.100 -0.165 0.000 0.784 93 G HN 0.097 nan 8.290 nan 0.000 0.538 94 F N 0.684 120.521 119.950 -0.188 0.000 2.531 94 F HA 0.358 4.884 4.527 -0.003 0.000 0.333 94 F C -1.797 173.972 175.800 -0.053 0.000 1.292 94 F CA -2.150 55.743 58.000 -0.178 0.000 1.184 94 F CB 2.289 41.110 39.000 -0.298 0.000 1.426 94 F HN -0.065 nan 8.300 nan 0.000 0.559 95 P HA -0.068 nan 4.420 nan 0.000 0.226 95 P C 0.546 177.943 177.300 0.163 0.000 1.153 95 P CA 1.089 64.268 63.100 0.132 0.000 0.777 95 P CB 0.229 31.967 31.700 0.064 0.000 0.794 96 R N -0.868 119.735 120.500 0.172 0.000 2.700 96 R HA 0.248 4.586 4.340 -0.003 0.000 0.399 96 R C -0.108 176.342 176.300 0.250 0.000 1.115 96 R CA -0.817 55.394 56.100 0.186 0.000 1.058 96 R CB -0.143 30.235 30.300 0.129 0.000 1.389 96 R HN 0.073 nan 8.270 nan 0.000 0.582 97 L N 2.337 123.750 121.223 0.317 0.000 2.540 97 L HA -0.028 4.310 4.340 -0.003 0.000 0.276 97 L C 0.053 177.241 176.870 0.529 0.000 1.212 97 L CA 0.990 56.044 54.840 0.356 0.000 0.893 97 L CB 0.276 42.502 42.059 0.279 0.000 1.138 97 L HN 0.161 nan 8.230 nan 0.000 0.491 98 E N 3.359 123.753 120.200 0.324 0.000 2.204 98 E HA 0.478 4.826 4.350 -0.003 0.000 0.276 98 E C -1.273 175.369 176.600 0.071 0.000 0.974 98 E CA -0.722 55.799 56.400 0.202 0.000 0.815 98 E CB 2.450 32.212 29.700 0.103 0.000 1.119 98 E HN 0.431 nan 8.360 nan 0.000 0.393 99 V N 3.660 123.447 119.914 -0.211 0.000 2.540 99 V HA 0.395 4.513 4.120 -0.003 0.000 0.302 99 V C -1.173 174.791 176.094 -0.217 0.000 1.035 99 V CA -0.579 61.525 62.300 -0.327 0.000 0.873 99 V CB 1.779 33.061 31.823 -0.901 0.000 0.992 99 V HN 0.407 nan 8.190 nan 0.000 0.428 100 V N 7.211 127.051 119.914 -0.123 0.000 2.376 100 V HA 0.386 4.504 4.120 -0.003 0.000 0.287 100 V C -0.006 176.021 176.094 -0.110 0.000 1.015 100 V CA -0.667 61.573 62.300 -0.099 0.000 0.834 100 V CB 1.728 33.516 31.823 -0.059 0.000 1.001 100 V HN 0.686 nan 8.190 nan 0.000 0.428 101 V N 5.583 125.408 119.914 -0.149 0.000 2.585 101 V HA 0.131 4.249 4.120 -0.003 0.000 0.296 101 V C 1.155 177.173 176.094 -0.127 0.000 1.035 101 V CA 0.462 62.645 62.300 -0.196 0.000 1.084 101 V CB 0.963 32.623 31.823 -0.272 0.000 0.953 101 V HN 1.118 nan 8.190 nan 0.000 0.483 102 E N 3.085 123.218 120.200 -0.111 0.000 2.641 102 E HA 0.226 4.574 4.350 -0.003 0.000 0.224 102 E C 0.303 176.861 176.600 -0.069 0.000 0.951 102 E CA -0.359 55.995 56.400 -0.077 0.000 1.102 102 E CB 0.722 30.390 29.700 -0.055 0.000 1.091 102 E HN 0.578 nan 8.360 nan 0.000 0.507 103 N N 0.743 119.394 118.700 -0.082 0.000 2.371 103 N HA 0.228 4.966 4.740 -0.003 0.000 0.280 103 N C -1.912 173.553 175.510 -0.075 0.000 1.084 103 N CA -0.389 52.622 53.050 -0.064 0.000 0.892 103 N CB 2.751 41.211 38.487 -0.045 0.000 1.653 103 N HN -0.051 nan 8.380 nan 0.000 0.480 104 V N 2.033 121.910 119.914 -0.061 0.000 2.487 104 V HA 0.540 4.658 4.120 -0.003 0.000 0.298 104 V C -0.283 175.798 176.094 -0.022 0.000 1.028 104 V CA -0.380 61.891 62.300 -0.050 0.000 0.860 104 V CB 1.680 33.465 31.823 -0.064 0.000 0.991 104 V HN 0.670 nan 8.190 nan 0.000 0.427 105 T N 4.116 118.670 114.554 -0.001 0.000 2.841 105 T HA 0.590 4.938 4.350 -0.003 0.000 0.285 105 T C -0.964 173.749 174.700 0.023 0.000 0.991 105 T CA -0.363 61.741 62.100 0.007 0.000 0.966 105 T CB 1.726 70.598 68.868 0.007 0.000 0.962 105 T HN 0.520 nan 8.240 nan 0.000 0.438 106 V N 3.198 123.123 119.914 0.017 0.000 2.656 106 V HA 0.726 4.844 4.120 -0.003 0.000 0.307 106 V C -1.230 174.876 176.094 0.020 0.000 1.051 106 V CA -0.639 61.676 62.300 0.025 0.000 0.893 106 V CB 1.900 33.733 31.823 0.017 0.000 0.999 106 V HN 0.945 nan 8.190 nan 0.000 0.426 107 E N 4.735 124.952 120.200 0.027 0.000 2.283 107 E HA 0.571 4.919 4.350 -0.003 0.000 0.258 107 E C 0.472 177.087 176.600 0.026 0.000 0.893 107 E CA 0.372 56.785 56.400 0.022 0.000 0.798 107 E CB 1.431 31.142 29.700 0.019 0.000 1.242 107 E HN 1.376 nan 8.360 nan 0.000 0.414 108 G N 4.843 113.655 108.800 0.021 0.000 2.629 108 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.313 108 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.313 108 G C 0.444 175.361 174.900 0.029 0.000 1.217 108 G CA 0.500 45.613 45.100 0.022 0.000 0.994 108 G HN 0.673 nan 8.290 nan 0.000 0.549 109 D N 2.474 122.896 120.400 0.036 0.000 2.336 109 D HA 0.154 4.792 4.640 -0.003 0.000 0.228 109 D C 0.411 176.753 176.300 0.070 0.000 1.120 109 D CA 0.152 54.180 54.000 0.046 0.000 0.839 109 D CB -0.226 40.600 40.800 0.044 0.000 0.932 109 D HN 0.314 nan 8.370 nan 0.000 0.509 110 N N 0.521 119.263 118.700 0.070 0.000 2.417 110 N HA 0.247 4.985 4.740 -0.003 0.000 0.274 110 N C -0.831 174.742 175.510 0.104 0.000 0.987 110 N CA -0.282 52.825 53.050 0.095 0.000 0.912 110 N CB 2.946 41.477 38.487 0.073 0.000 1.177 110 N HN -0.225 nan 8.380 nan 0.000 0.490 111 V N 2.351 122.364 119.914 0.166 0.000 2.487 111 V HA 0.419 4.537 4.120 -0.003 0.000 0.298 111 V C -0.057 176.197 176.094 0.266 0.000 1.028 111 V CA -0.766 61.636 62.300 0.170 0.000 0.860 111 V CB 2.101 33.999 31.823 0.125 0.000 0.991 111 V HN 0.285 nan 8.190 nan 0.000 0.427 112 V N 5.403 125.422 119.914 0.174 0.000 2.409 112 V HA 0.521 4.639 4.120 -0.003 0.000 0.291 112 V C -0.358 175.810 176.094 0.122 0.000 1.020 112 V CA -0.596 61.801 62.300 0.161 0.000 0.848 112 V CB 1.925 33.797 31.823 0.081 0.000 0.990 112 V HN 0.601 nan 8.190 nan 0.000 0.430 113 V N 5.294 125.303 119.914 0.158 0.000 2.409 113 V HA 0.443 4.561 4.120 -0.003 0.000 0.291 113 V C -0.180 175.917 176.094 0.005 0.000 1.020 113 V CA -0.576 61.732 62.300 0.013 0.000 0.848 113 V CB 1.552 33.304 31.823 -0.117 0.000 0.990 113 V HN 0.904 nan 8.190 nan 0.000 0.430 114 Q N 2.740 122.511 119.800 -0.048 0.000 2.245 114 Q HA 0.848 5.186 4.340 -0.003 0.000 0.256 114 Q C -0.238 175.724 176.000 -0.064 0.000 0.942 114 Q CA -0.400 55.385 55.803 -0.029 0.000 0.896 114 Q CB 2.538 31.257 28.738 -0.032 0.000 1.272 114 Q HN 0.923 nan 8.270 nan 0.000 0.442 115 A N 2.195 125.008 122.820 -0.012 0.000 2.533 115 A HA 0.806 5.124 4.320 -0.003 0.000 0.293 115 A C -1.522 176.071 177.584 0.015 0.000 1.228 115 A CA -0.728 51.295 52.037 -0.022 0.000 0.689 115 A CB 1.846 20.841 19.000 -0.007 0.000 1.303 115 A HN 0.677 nan 8.150 nan 0.000 0.444 116 R N 0.146 120.650 120.500 0.005 0.000 2.532 116 R HA 0.660 4.998 4.340 -0.003 0.000 0.297 116 R C -1.952 174.363 176.300 0.025 0.000 0.984 116 R CA -0.422 55.688 56.100 0.016 0.000 0.884 116 R CB 1.098 31.396 30.300 -0.003 0.000 1.182 116 R HN 0.659 nan 8.270 nan 0.000 0.442 117 L N 3.658 124.909 121.223 0.047 0.000 2.317 117 L HA 0.595 4.933 4.340 -0.003 0.000 0.281 117 L C -0.269 176.609 176.870 0.015 0.000 1.024 117 L CA -0.774 54.099 54.840 0.055 0.000 0.810 117 L CB 2.059 44.155 42.059 0.062 0.000 1.240 117 L HN 0.782 nan 8.230 nan 0.000 0.427 118 T N -0.611 113.963 114.554 0.033 0.000 2.916 118 T HA 0.890 5.238 4.350 -0.003 0.000 0.298 118 T C -0.304 174.437 174.700 0.067 0.000 1.031 118 T CA -0.603 61.517 62.100 0.032 0.000 0.993 118 T CB 2.275 71.166 68.868 0.038 0.000 1.045 118 T HN 0.993 nan 8.240 nan 0.000 0.454 119 G N 0.334 109.184 108.800 0.083 0.000 2.320 119 G HA2 0.636 4.594 3.960 -0.003 0.000 0.297 119 G HA3 0.636 4.594 3.960 -0.003 0.000 0.297 119 G C -1.435 173.611 174.900 0.243 0.000 1.344 119 G CA -0.380 44.815 45.100 0.159 0.000 0.851 119 G HN 1.208 nan 8.290 nan 0.000 0.567 120 A N -0.362 122.586 122.820 0.214 0.000 2.312 120 A HA 0.733 5.051 4.320 -0.003 0.000 0.326 120 A C 0.384 177.931 177.584 -0.063 0.000 1.172 120 A CA -0.360 51.745 52.037 0.114 0.000 0.821 120 A CB 1.416 20.437 19.000 0.035 0.000 1.166 120 A HN 0.674 nan 8.150 nan 0.000 0.493 121 Q N 1.519 121.137 119.800 -0.303 0.000 3.026 121 Q HA 0.047 4.385 4.340 -0.003 0.000 0.258 121 Q C -0.731 175.012 176.000 -0.429 0.000 1.388 121 Q CA -0.129 55.160 55.803 -0.857 0.000 1.000 121 Q CB 0.047 28.326 28.738 -0.766 0.000 1.634 121 Q HN 0.715 nan 8.270 nan 0.000 0.571 122 D N 1.205 121.414 120.400 -0.319 0.000 2.349 122 D HA 0.104 4.742 4.640 -0.003 0.000 0.215 122 D C 0.467 176.677 176.300 -0.149 0.000 1.016 122 D CA 0.442 54.340 54.000 -0.169 0.000 0.870 122 D CB 0.618 41.362 40.800 -0.093 0.000 0.917 122 D HN 0.548 nan 8.370 nan 0.000 0.524 123 G N 0.335 109.010 108.800 -0.208 0.000 2.714 123 G HA2 0.515 4.473 3.960 -0.003 0.000 0.292 123 G HA3 0.515 4.473 3.960 -0.003 0.000 0.292 123 G C -2.886 171.941 174.900 -0.122 0.000 1.308 123 G CA -1.433 43.589 45.100 -0.131 0.000 0.964 123 G HN -0.233 nan 8.290 nan 0.000 0.484 124 P HA 0.278 nan 4.420 nan 0.000 0.268 124 P C -1.289 176.040 177.300 0.049 0.000 1.205 124 P CA 0.066 63.153 63.100 -0.021 0.000 0.771 124 P CB 0.610 32.294 31.700 -0.027 0.000 0.858 125 F N 4.582 124.458 119.950 -0.123 0.000 2.671 125 F HA 0.298 4.823 4.527 -0.003 0.000 0.332 125 F C 0.185 175.960 175.800 -0.041 0.000 1.189 125 F CA -0.802 57.143 58.000 -0.091 0.000 0.988 125 F CB 0.774 39.721 39.000 -0.088 0.000 1.258 125 F HN 0.148 nan 8.300 nan 0.000 0.471 126 L N 6.494 127.425 121.223 -0.486 0.000 3.742 126 L HA -0.287 4.051 4.340 -0.003 0.000 0.431 126 L C 1.090 177.871 176.870 -0.150 0.000 1.220 126 L CA 1.058 55.663 54.840 -0.392 0.000 0.863 126 L CB -1.810 39.920 42.059 -0.549 0.000 1.751 126 L HN 1.222 nan 8.230 nan 0.000 0.922 127 G N -1.932 106.810 108.800 -0.098 0.000 2.176 127 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.253 127 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.253 127 G C 0.092 174.985 174.900 -0.012 0.000 0.979 127 G CA 0.000 45.074 45.100 -0.045 0.000 0.641 127 G HN 0.318 nan 8.290 nan 0.000 0.530 128 V N 2.148 122.069 119.914 0.013 0.000 2.394 128 V HA 0.483 4.601 4.120 -0.003 0.000 0.282 128 V C -1.569 174.534 176.094 0.015 0.000 1.031 128 V CA -1.669 60.650 62.300 0.032 0.000 0.881 128 V CB 1.712 33.582 31.823 0.078 0.000 0.982 128 V HN 0.078 nan 8.190 nan 0.000 0.451 129 P HA 0.149 nan 4.420 nan 0.000 0.270 129 P C -2.603 174.679 177.300 -0.031 0.000 1.223 129 P CA -1.057 62.034 63.100 -0.016 0.000 0.785 129 P CB -0.191 31.500 31.700 -0.014 0.000 0.923 130 P HA -0.041 nan 4.420 nan 0.000 0.264 130 P C 0.363 177.624 177.300 -0.066 0.000 1.193 130 P CA 0.645 63.695 63.100 -0.083 0.000 0.763 130 P CB 0.232 31.884 31.700 -0.081 0.000 0.810 131 S N 1.815 117.466 115.700 -0.082 0.000 2.524 131 S HA 0.260 4.728 4.470 -0.003 0.000 0.222 131 S C 1.572 176.141 174.600 -0.052 0.000 1.040 131 S CA 0.567 58.736 58.200 -0.052 0.000 0.915 131 S CB -0.623 62.556 63.200 -0.034 0.000 0.831 131 S HN 0.626 nan 8.310 nan 0.000 0.492 132 G N 1.154 109.904 108.800 -0.083 0.000 2.184 132 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.264 132 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.264 132 G C 0.108 174.988 174.900 -0.033 0.000 0.975 132 G CA 0.633 45.696 45.100 -0.061 0.000 0.642 132 G HN 0.820 nan 8.290 nan 0.000 0.536 136 D N 1.891 122.293 120.400 0.003 0.000 2.319 136 D HA 0.617 5.255 4.640 -0.003 0.000 0.237 136 D C -0.932 175.370 176.300 0.003 0.000 1.353 136 D CA 0.276 54.278 54.000 0.004 0.000 0.992 136 D CB 1.597 42.405 40.800 0.013 0.000 1.368 136 D HN 1.739 nan 8.370 nan 0.000 0.564 137 V N 1.164 121.078 119.914 0.001 0.000 2.925 137 V HA 0.834 4.952 4.120 -0.003 0.000 0.311 137 V C -2.810 173.298 176.094 0.023 0.000 1.104 137 V CA -2.075 60.231 62.300 0.011 0.000 0.954 137 V CB 2.171 34.002 31.823 0.014 0.000 1.022 137 V HN 0.229 nan 8.190 nan 0.000 0.427 138 P HA 0.491 nan 4.420 nan 0.000 0.276 138 P C -1.508 175.811 177.300 0.031 0.000 1.244 138 P CA 0.357 63.468 63.100 0.018 0.000 0.801 138 P CB 1.360 33.059 31.700 -0.002 0.000 1.006 139 D N -0.750 119.672 120.400 0.037 0.000 2.664 139 D HA 0.501 5.139 4.640 -0.003 0.000 0.292 139 D C -1.643 174.652 176.300 -0.007 0.000 1.214 139 D CA -1.069 52.934 54.000 0.005 0.000 0.932 139 D CB 1.451 42.321 40.800 0.117 0.000 1.420 139 D HN 0.210 nan 8.370 nan 0.000 0.471 140 V N -0.612 119.256 119.914 -0.077 0.000 2.817 140 V HA 0.626 4.744 4.120 -0.003 0.000 0.303 140 V C -1.556 174.554 176.094 0.028 0.000 1.151 140 V CA -0.129 62.173 62.300 0.003 0.000 0.929 140 V CB 1.921 33.731 31.823 -0.020 0.000 1.030 140 V HN 0.840 nan 8.190 nan 0.000 0.427 141 T N 7.959 122.615 114.554 0.170 0.000 2.807 141 T HA 0.706 5.054 4.350 -0.003 0.000 0.279 141 T C -0.767 173.926 174.700 -0.012 0.000 0.993 141 T CA -0.281 61.896 62.100 0.129 0.000 0.970 141 T CB 1.304 70.373 68.868 0.335 0.000 0.950 141 T HN 0.517 nan 8.240 nan 0.000 0.441 142 L N 3.694 124.824 121.223 -0.155 0.000 2.316 142 L HA 0.574 4.912 4.340 -0.003 0.000 0.280 142 L C -0.892 175.894 176.870 -0.141 0.000 1.006 142 L CA -0.572 54.243 54.840 -0.041 0.000 0.836 142 L CB 0.562 42.638 42.059 0.029 0.000 1.221 142 L HN 0.556 nan 8.230 nan 0.000 0.418 143 F N 0.617 120.642 119.950 0.125 0.000 2.425 143 F HA 0.636 5.161 4.527 -0.004 0.000 0.331 143 F C 0.653 176.505 175.800 0.087 0.000 1.085 143 F CA -0.478 57.593 58.000 0.119 0.000 1.028 143 F CB 2.089 41.159 39.000 0.117 0.000 1.177 143 F HN 0.253 nan 8.300 nan 0.000 0.487 144 T N 4.136 118.852 114.554 0.270 0.000 2.807 144 T HA 0.706 5.054 4.350 -0.003 0.000 0.279 144 T C -0.685 174.119 174.700 0.173 0.000 0.993 144 T CA -0.558 61.647 62.100 0.175 0.000 0.970 144 T CB 1.254 70.191 68.868 0.115 0.000 0.950 144 T HN 0.192 nan 8.240 nan 0.000 0.441 145 L N 1.902 123.197 121.223 0.120 0.000 2.319 145 L HA 0.926 5.264 4.340 -0.003 0.000 0.267 145 L C -0.145 176.763 176.870 0.065 0.000 1.011 145 L CA -0.817 54.074 54.840 0.086 0.000 0.818 145 L CB 1.656 43.746 42.059 0.053 0.000 1.316 145 L HN 0.803 nan 8.230 nan 0.000 0.432 146 A N 0.143 122.995 122.820 0.053 0.000 2.408 146 A HA 0.598 4.916 4.320 -0.003 0.000 0.295 146 A C -0.943 176.659 177.584 0.029 0.000 1.040 146 A CA -0.485 51.577 52.037 0.041 0.000 0.707 146 A CB 0.763 19.790 19.000 0.044 0.000 1.235 146 A HN 0.797 nan 8.150 nan 0.000 0.418 147 D N 1.720 122.133 120.400 0.022 0.000 2.701 147 D HA -0.209 4.429 4.640 -0.003 0.000 0.235 147 D C 1.195 177.502 176.300 0.010 0.000 1.155 147 D CA 2.792 56.801 54.000 0.015 0.000 0.649 147 D CB -1.194 39.616 40.800 0.016 0.000 1.050 147 D HN 2.119 nan 8.370 nan 0.000 0.425 148 G N -1.130 107.675 108.800 0.008 0.000 2.176 148 G HA2 -0.316 3.641 3.960 -0.003 0.000 0.253 148 G HA3 -0.316 3.641 3.960 -0.003 0.000 0.253 148 G C 0.147 175.041 174.900 -0.010 0.000 0.979 148 G CA 0.398 45.496 45.100 -0.002 0.000 0.641 148 G HN 0.430 nan 8.290 nan 0.000 0.530 149 Q N -0.234 119.566 119.800 0.000 0.000 2.345 149 Q HA 0.596 4.934 4.340 -0.003 0.000 0.268 149 Q C -0.030 175.978 176.000 0.012 0.000 1.054 149 Q CA -0.743 55.055 55.803 -0.008 0.000 0.835 149 Q CB 2.605 31.345 28.738 0.003 0.000 1.339 149 Q HN 0.197 nan 8.270 nan 0.000 0.447 150 V N 4.007 123.912 119.914 -0.015 0.000 2.455 150 V HA 0.083 4.201 4.120 -0.003 0.000 0.273 150 V C 1.397 177.596 176.094 0.175 0.000 1.045 150 V CA 0.301 62.636 62.300 0.057 0.000 0.976 150 V CB 0.192 31.995 31.823 -0.032 0.000 0.993 150 V HN 0.759 nan 8.190 nan 0.000 0.475 151 I N 1.231 121.953 120.570 0.254 0.000 4.035 151 I HA 0.512 4.680 4.170 -0.003 0.000 0.321 151 I C 0.663 176.966 176.117 0.310 0.000 1.289 151 I CA 0.450 61.926 61.300 0.293 0.000 1.236 151 I CB 0.472 38.562 38.000 0.150 0.000 1.076 151 I HN 0.664 nan 8.210 nan 0.000 0.418 155 Y N 2.415 122.460 120.300 -0.424 0.000 2.477 155 Y HA 0.707 5.255 4.550 -0.003 0.000 0.347 155 Y C -1.722 173.608 175.900 -0.950 0.000 0.981 155 Y CA -1.083 56.767 58.100 -0.416 0.000 1.033 155 Y CB 1.522 39.874 38.460 -0.181 0.000 1.245 155 Y HN 0.518 nan 8.280 nan 0.000 0.455 156 F N 2.815 122.036 119.950 -1.215 0.000 2.581 156 F HA 0.599 5.125 4.527 -0.003 0.000 0.311 156 F C 0.101 175.315 175.800 -0.976 0.000 1.113 156 F CA -0.658 56.671 58.000 -1.119 0.000 0.935 156 F CB 2.389 41.086 39.000 -0.504 0.000 1.232 156 F HN 0.475 nan 8.300 nan 0.000 0.445 157 T N -0.802 113.665 114.554 -0.145 0.000 2.676 157 T HA 0.267 4.615 4.350 -0.003 0.000 0.269 157 T C -1.460 173.339 174.700 0.165 0.000 0.952 157 T CA -0.432 61.702 62.100 0.058 0.000 1.040 157 T CB 1.377 70.347 68.868 0.171 0.000 1.352 157 T HN 0.556 nan 8.240 nan 0.000 0.554 158 D N 2.206 122.665 120.400 0.098 0.000 2.563 158 D HA 0.159 4.797 4.640 -0.003 0.000 0.222 158 D C 1.004 177.342 176.300 0.064 0.000 1.145 158 D CA -0.289 53.751 54.000 0.068 0.000 1.001 158 D CB 0.166 40.989 40.800 0.038 0.000 1.049 158 D HN 0.315 nan 8.370 nan 0.000 0.515 159 L N 3.615 124.856 121.223 0.030 0.000 2.141 159 L HA -0.051 4.287 4.340 -0.003 0.000 0.209 159 L C 1.847 178.731 176.870 0.023 0.000 1.094 159 L CA 1.111 55.948 54.840 -0.006 0.000 0.763 159 L CB -0.404 41.473 42.059 -0.304 0.000 0.908 159 L HN 0.366 nan 8.230 nan 0.000 0.437 160 L N -0.248 120.978 121.223 0.004 0.000 2.046 160 L HA -0.093 4.245 4.340 -0.003 0.000 0.208 160 L C 2.474 179.369 176.870 0.042 0.000 1.077 160 L CA 2.083 56.936 54.840 0.023 0.000 0.747 160 L CB -1.023 41.045 42.059 0.014 0.000 0.896 160 L HN 0.249 nan 8.230 nan 0.000 0.432 161 A N -0.993 121.851 122.820 0.040 0.000 1.930 161 A HA 0.010 4.328 4.320 -0.003 0.000 0.217 161 A C 1.410 179.031 177.584 0.061 0.000 1.175 161 A CA 1.124 53.187 52.037 0.043 0.000 0.627 161 A CB -0.938 18.081 19.000 0.033 0.000 0.815 161 A HN 0.223 nan 8.150 nan 0.000 0.443 165 A N 1.903 124.761 122.820 0.063 0.000 1.902 165 A HA 0.115 4.433 4.320 -0.003 0.000 0.217 165 A C 2.105 179.725 177.584 0.060 0.000 1.181 165 A CA 1.848 53.920 52.037 0.058 0.000 0.623 165 A CB -0.899 18.138 19.000 0.062 0.000 0.818 165 A HN 0.768 nan 8.150 nan 0.000 0.443 166 I N -3.951 116.667 120.570 0.081 0.000 3.059 166 I HA 0.059 4.227 4.170 -0.003 0.000 0.270 166 I C 1.417 177.565 176.117 0.052 0.000 1.238 166 I CA 1.408 62.748 61.300 0.066 0.000 1.478 166 I CB 0.054 38.108 38.000 0.089 0.000 1.097 166 I HN 0.046 nan 8.210 nan 0.000 0.455 167 S N 1.500 117.234 115.700 0.057 0.000 2.575 167 S HA 0.418 4.886 4.470 -0.003 0.000 0.215 167 S C 1.156 175.774 174.600 0.030 0.000 0.966 167 S CA 0.117 58.343 58.200 0.043 0.000 0.911 167 S CB -0.151 63.077 63.200 0.047 0.000 0.780 167 S HN 0.565 nan 8.310 nan 0.000 0.514 168 A N 3.984 126.822 122.820 0.030 0.000 2.488 168 A HA 0.428 4.746 4.320 -0.003 0.000 0.249 168 A C -1.883 175.711 177.584 0.017 0.000 1.083 168 A CA -1.173 50.878 52.037 0.023 0.000 0.768 168 A CB -0.277 18.737 19.000 0.024 0.000 1.017 168 A HN 0.157 nan 8.150 nan 0.000 0.496 169 P HA 0.222 nan 4.420 nan 0.000 0.270 169 P C -2.114 175.191 177.300 0.009 0.000 1.227 169 P CA -0.645 62.462 63.100 0.010 0.000 0.788 169 P CB -0.726 30.980 31.700 0.009 0.000 0.926 170 P HA 0.000 nan 4.420 nan 0.000 0.216 170 P CA 0.000 63.103 63.100 0.005 0.000 0.800 170 P CB 0.000 31.702 31.700 0.003 0.000 0.726