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 1egm_1_E DATA FIRST_RESID 46 DATA SEQUENCE GFLTEVGEAR QGTQQDEVII AVGPAFGLAQ TVNIVGIPHK SILREVIAGI DATA SEQUENCE EEEGIKARVI RCFKSSDVAF VAVEGNRLSG SGISIGIQSK GTTVIHQQGL DATA SEQUENCE PPLSNLELFP QAPLLTLETY RQIGKNAARY AKRESPQPVP TLNDQMARPK DATA SEQUENCE YQAKSAILHI KETKYVVTGK NPQELRV 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 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 46 G C 0.000 175.046 174.900 0.243 0.000 0.946 46 G CA 0.000 45.217 45.100 0.196 0.000 0.502 47 F N -0.931 119.028 119.950 0.015 0.000 2.724 47 F HA 0.604 5.131 4.527 0.000 0.000 0.306 47 F C -0.017 175.806 175.800 0.038 0.000 1.100 47 F CA -1.337 56.677 58.000 0.023 0.000 1.255 47 F CB 0.072 39.084 39.000 0.021 0.000 1.072 47 F HN -0.002 nan 8.300 nan 0.000 0.589 48 L N 2.571 123.582 121.223 -0.353 0.000 2.319 48 L HA 0.510 4.850 4.340 0.000 0.000 0.281 48 L C 0.039 176.833 176.870 -0.126 0.000 1.005 48 L CA -0.806 53.855 54.840 -0.300 0.000 0.828 48 L CB 1.673 43.447 42.059 -0.475 0.000 1.227 48 L HN 0.177 nan 8.230 nan 0.000 0.415 49 T N -2.062 112.456 114.554 -0.060 0.000 2.799 49 T HA 0.344 4.694 4.350 0.000 0.000 0.286 49 T C 0.805 175.499 174.700 -0.010 0.000 0.973 49 T CA -0.615 61.472 62.100 -0.021 0.000 1.035 49 T CB 1.977 70.843 68.868 -0.003 0.000 0.932 49 T HN 0.621 nan 8.240 nan 0.000 0.469 50 E N 2.405 122.609 120.200 0.008 0.000 2.059 50 E HA -0.138 4.212 4.350 0.000 0.000 0.237 50 E C 0.139 176.751 176.600 0.020 0.000 1.023 50 E CA 2.286 58.703 56.400 0.028 0.000 0.918 50 E CB -0.637 29.077 29.700 0.023 0.000 0.824 50 E HN 0.799 nan 8.360 nan 0.000 0.534 51 V N -0.328 119.593 119.914 0.011 0.000 3.559 51 V HA -0.162 3.958 4.120 0.000 0.000 0.476 51 V C 0.464 176.564 176.094 0.009 0.000 0.682 51 V CA 0.306 62.611 62.300 0.007 0.000 1.988 51 V CB -1.941 29.885 31.823 0.006 0.000 2.423 51 V HN 0.835 nan 8.190 nan 0.000 0.500 52 G N 4.141 112.942 108.800 0.002 0.000 3.100 52 G HA2 -0.109 3.851 3.960 0.000 0.000 0.271 52 G HA3 -0.109 3.851 3.960 0.000 0.000 0.271 52 G C 0.192 175.095 174.900 0.005 0.000 0.346 52 G CA 0.749 45.848 45.100 -0.001 0.000 1.211 52 G HN 1.850 nan 8.290 nan 0.000 0.268 53 E N 1.467 121.665 120.200 -0.003 0.000 2.480 53 E HA 0.444 4.794 4.350 0.000 0.000 0.258 53 E C 0.985 177.594 176.600 0.015 0.000 0.984 53 E CA -0.095 56.309 56.400 0.006 0.000 0.930 53 E CB 0.441 30.135 29.700 -0.011 0.000 0.936 53 E HN 1.003 nan 8.360 nan 0.000 0.466 54 A N 5.064 127.901 122.820 0.028 0.000 2.387 54 A HA 0.346 4.666 4.320 0.000 0.000 0.251 54 A C 0.161 177.755 177.584 0.015 0.000 1.113 54 A CA 0.001 52.051 52.037 0.021 0.000 0.794 54 A CB 0.462 19.477 19.000 0.026 0.000 1.069 54 A HN 0.796 nan 8.150 nan 0.000 0.506 55 R N -1.267 119.240 120.500 0.011 0.000 2.766 55 R HA 0.293 4.633 4.340 0.000 0.000 0.270 55 R C -0.919 175.385 176.300 0.006 0.000 1.035 55 R CA -0.895 55.210 56.100 0.008 0.000 0.911 55 R CB 0.993 31.296 30.300 0.006 0.000 1.243 55 R HN 0.883 nan 8.270 nan 0.000 0.460 56 Q N 0.166 119.969 119.800 0.005 0.000 2.432 56 Q HA 0.157 4.497 4.340 0.000 0.000 0.264 56 Q C 0.828 176.830 176.000 0.005 0.000 1.035 56 Q CA 1.122 56.927 55.803 0.004 0.000 0.908 56 Q CB 0.757 29.497 28.738 0.004 0.000 1.280 56 Q HN 0.722 nan 8.270 nan 0.000 0.455 57 G N 0.610 109.413 108.800 0.005 0.000 2.572 57 G HA2 0.024 3.984 3.960 0.000 0.000 0.214 57 G HA3 0.024 3.984 3.960 0.000 0.000 0.214 57 G C -0.019 174.884 174.900 0.006 0.000 1.246 57 G CA 0.753 45.857 45.100 0.006 0.000 0.835 57 G HN 0.867 nan 8.290 nan 0.000 0.551 58 T N -0.507 114.050 114.554 0.006 0.000 5.298 58 T HA -0.125 4.225 4.350 0.000 0.000 0.266 58 T C -0.176 174.529 174.700 0.008 0.000 2.219 58 T CA 0.962 63.066 62.100 0.006 0.000 3.805 58 T CB -1.612 67.259 68.868 0.005 0.000 0.235 58 T HN 0.882 nan 8.240 nan 0.000 1.026 59 Q N 0.515 120.321 119.800 0.009 0.000 2.320 59 Q HA 0.501 4.841 4.340 0.000 0.000 0.272 59 Q C -0.094 175.913 176.000 0.013 0.000 1.023 59 Q CA -0.985 54.824 55.803 0.010 0.000 0.855 59 Q CB 1.404 30.147 28.738 0.009 0.000 1.367 59 Q HN 0.396 nan 8.270 nan 0.000 0.406 60 Q N 0.484 120.294 119.800 0.015 0.000 2.319 60 Q HA -0.010 4.330 4.340 0.000 0.000 0.217 60 Q C -0.030 175.983 176.000 0.020 0.000 0.924 60 Q CA 1.066 56.881 55.803 0.020 0.000 0.964 60 Q CB -0.100 28.651 28.738 0.022 0.000 1.025 60 Q HN 0.606 nan 8.270 nan 0.000 0.465 61 D N -0.201 120.209 120.400 0.017 0.000 2.538 61 D HA 0.002 4.642 4.640 0.000 0.000 0.231 61 D C -0.119 176.191 176.300 0.016 0.000 1.229 61 D CA -0.225 53.784 54.000 0.016 0.000 0.828 61 D CB 0.288 41.095 40.800 0.012 0.000 1.035 61 D HN 0.659 nan 8.370 nan 0.000 0.495 62 E N -0.938 119.273 120.200 0.019 0.000 2.447 62 E HA 0.639 4.989 4.350 0.000 0.000 0.251 62 E C -1.179 175.435 176.600 0.024 0.000 0.910 62 E CA -1.117 55.294 56.400 0.018 0.000 0.841 62 E CB 2.255 31.963 29.700 0.013 0.000 1.403 62 E HN -0.126 nan 8.360 nan 0.000 0.400 63 V N 1.375 121.302 119.914 0.022 0.000 2.697 63 V HA 0.253 4.373 4.120 0.000 0.000 0.296 63 V C -0.734 175.368 176.094 0.013 0.000 1.140 63 V CA -0.614 61.702 62.300 0.027 0.000 0.921 63 V CB 1.628 33.473 31.823 0.036 0.000 1.036 63 V HN 0.580 nan 8.190 nan 0.000 0.438 64 I N 5.393 125.968 120.570 0.008 0.000 2.396 64 I HA 0.440 4.610 4.170 0.000 0.000 0.292 64 I C -0.354 175.750 176.117 -0.022 0.000 0.999 64 I CA -0.343 60.951 61.300 -0.009 0.000 1.310 64 I CB 1.733 39.725 38.000 -0.012 0.000 1.404 64 I HN 0.461 nan 8.210 nan 0.000 0.496 65 I N 5.284 125.826 120.570 -0.047 0.000 2.359 65 I HA 0.340 4.510 4.170 0.000 0.000 0.284 65 I C 0.098 176.134 176.117 -0.135 0.000 1.018 65 I CA -0.061 61.186 61.300 -0.087 0.000 1.173 65 I CB 1.309 39.252 38.000 -0.096 0.000 1.326 65 I HN 0.637 nan 8.210 nan 0.000 0.462 66 A N 7.282 130.018 122.820 -0.140 0.000 2.271 66 A HA 0.741 5.061 4.320 0.000 0.000 0.317 66 A C -0.476 176.955 177.584 -0.254 0.000 1.245 66 A CA -0.494 51.443 52.037 -0.165 0.000 0.857 66 A CB 0.899 19.837 19.000 -0.104 0.000 1.175 66 A HN 0.550 nan 8.150 nan 0.000 0.512 67 V N 0.934 120.642 119.914 -0.343 0.000 2.919 67 V HA 0.953 5.073 4.120 0.000 0.000 0.316 67 V C 0.634 176.546 176.094 -0.305 0.000 1.077 67 V CA -0.153 61.871 62.300 -0.460 0.000 0.977 67 V CB 1.125 32.427 31.823 -0.869 0.000 1.039 67 V HN 1.206 nan 8.190 nan 0.000 0.441 68 G N 1.485 110.168 108.800 -0.195 0.000 2.684 68 G HA2 0.439 4.399 3.960 0.000 0.000 0.255 68 G HA3 0.439 4.399 3.960 0.000 0.000 0.255 68 G C -1.710 173.078 174.900 -0.186 0.000 1.219 68 G CA -0.815 44.208 45.100 -0.128 0.000 0.901 68 G HN 0.810 nan 8.290 nan 0.000 0.548 69 P HA 0.200 nan 4.420 nan 0.000 0.258 69 P C 0.178 177.377 177.300 -0.168 0.000 1.559 69 P CA 0.753 63.742 63.100 -0.186 0.000 0.855 69 P CB 0.447 32.152 31.700 0.010 0.000 1.594 70 A N -1.171 121.547 122.820 -0.170 0.000 2.680 70 A HA 0.150 4.470 4.320 0.000 0.000 0.183 70 A C 0.182 177.733 177.584 -0.055 0.000 1.506 70 A CA -0.291 51.569 52.037 -0.295 0.000 1.119 70 A CB -0.721 18.031 19.000 -0.413 0.000 1.424 70 A HN 0.133 nan 8.150 nan 0.000 0.540 71 F N 2.410 122.280 119.950 -0.134 0.000 2.539 71 F HA 0.366 4.893 4.527 0.000 0.000 0.393 71 F C 1.451 177.251 175.800 0.001 0.000 1.032 71 F CA 1.746 59.668 58.000 -0.130 0.000 1.120 71 F CB 0.124 38.951 39.000 -0.289 0.000 1.014 71 F HN 0.700 nan 8.300 nan 0.000 0.546 72 G N 4.089 112.978 108.800 0.149 0.000 2.162 72 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 72 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 72 G C 0.124 175.076 174.900 0.087 0.000 0.976 72 G CA 0.551 45.791 45.100 0.232 0.000 0.655 72 G HN 0.638 nan 8.290 nan 0.000 0.533 73 L N -0.822 120.409 121.223 0.014 0.000 3.517 73 L HA 0.809 5.149 4.340 0.000 0.000 0.192 73 L C 2.654 179.468 176.870 -0.093 0.000 1.303 73 L CA 1.359 56.164 54.840 -0.057 0.000 1.685 73 L CB -1.117 40.867 42.059 -0.125 0.000 1.877 73 L HN 0.267 nan 8.230 nan 0.000 0.882 74 A N -1.164 121.526 122.820 -0.216 0.000 2.168 74 A HA 0.056 4.376 4.320 0.000 0.000 0.215 74 A C 0.700 178.240 177.584 -0.073 0.000 1.152 74 A CA 0.745 52.702 52.037 -0.133 0.000 0.716 74 A CB -0.371 18.523 19.000 -0.177 0.000 0.794 74 A HN 0.518 nan 8.150 nan 0.000 0.465 75 Q N -1.276 118.479 119.800 -0.076 0.000 2.323 75 Q HA 0.409 4.749 4.340 0.000 0.000 0.271 75 Q C 0.194 176.061 176.000 -0.221 0.000 1.048 75 Q CA 0.220 55.982 55.803 -0.069 0.000 0.792 75 Q CB 1.895 30.657 28.738 0.040 0.000 1.280 75 Q HN 0.348 nan 8.270 nan 0.000 0.441 76 T N -2.133 112.121 114.554 -0.499 0.000 3.043 76 T HA 0.353 4.703 4.350 0.000 0.000 0.272 76 T C 0.200 174.221 174.700 -1.130 0.000 0.990 76 T CA 0.159 61.824 62.100 -0.724 0.000 0.897 76 T CB 0.235 68.925 68.868 -0.296 0.000 1.111 76 T HN 0.356 nan 8.240 nan 0.000 0.529 77 V N -0.219 119.066 119.914 -1.049 0.000 3.159 77 V HA 0.763 4.883 4.120 0.000 0.000 0.308 77 V C -0.837 175.128 176.094 -0.215 0.000 1.190 77 V CA -1.442 60.511 62.300 -0.578 0.000 1.037 77 V CB 1.663 33.331 31.823 -0.257 0.000 1.060 77 V HN 0.401 nan 8.190 nan 0.000 0.437 78 N N 1.065 119.785 118.700 0.034 0.000 2.366 78 N HA 0.221 4.961 4.740 0.000 0.000 0.277 78 N C 0.946 176.489 175.510 0.055 0.000 1.275 78 N CA 0.077 53.208 53.050 0.135 0.000 0.964 78 N CB 0.548 39.144 38.487 0.182 0.000 1.167 78 N HN 0.946 nan 8.380 nan 0.000 0.568 79 I N -0.797 119.805 120.570 0.053 0.000 2.502 79 I HA -0.216 3.954 4.170 0.000 0.000 0.258 79 I C 0.826 176.927 176.117 -0.026 0.000 1.172 79 I CA 1.181 62.492 61.300 0.017 0.000 1.430 79 I CB 0.098 38.079 38.000 -0.032 0.000 1.086 79 I HN 0.478 nan 8.210 nan 0.000 0.440 80 V N -2.322 117.561 119.914 -0.052 0.000 3.276 80 V HA 0.601 4.721 4.120 0.000 0.000 0.319 80 V C 1.173 177.267 176.094 -0.000 0.000 1.427 80 V CA 0.178 62.456 62.300 -0.036 0.000 1.102 80 V CB -0.370 31.392 31.823 -0.102 0.000 1.020 80 V HN 0.421 nan 8.190 nan 0.000 0.456 81 G N 1.234 110.028 108.800 -0.009 0.000 2.176 81 G HA2 -0.214 3.746 3.960 0.000 0.000 0.232 81 G HA3 -0.214 3.746 3.960 0.000 0.000 0.232 81 G C 0.029 174.902 174.900 -0.045 0.000 0.986 81 G CA -0.002 45.079 45.100 -0.031 0.000 0.643 81 G HN 0.579 nan 8.290 nan 0.000 0.522 82 I N 3.519 124.077 120.570 -0.019 0.000 2.578 82 I HA 0.179 4.349 4.170 0.000 0.000 0.286 82 I C -1.345 174.727 176.117 -0.075 0.000 1.126 82 I CA -1.532 59.752 61.300 -0.027 0.000 1.380 82 I CB 0.305 38.323 38.000 0.031 0.000 1.408 82 I HN -0.016 nan 8.210 nan 0.000 0.532 83 P HA -0.011 nan 4.420 nan 0.000 0.269 83 P C 0.365 177.545 177.300 -0.199 0.000 1.215 83 P CA 0.198 63.168 63.100 -0.217 0.000 0.780 83 P CB 0.558 32.124 31.700 -0.223 0.000 0.898 84 H N 1.202 120.029 119.070 -0.405 0.000 2.387 84 H HA -0.124 4.432 4.556 0.000 0.000 0.299 84 H C 1.940 176.943 175.328 -0.542 0.000 1.090 84 H CA 0.999 56.736 56.048 -0.518 0.000 1.332 84 H CB 0.240 29.621 29.762 -0.635 0.000 1.386 84 H HN 0.467 nan 8.280 nan 0.000 0.516 85 K N 0.600 120.473 120.400 -0.879 0.000 2.009 85 K HA -0.095 4.225 4.320 0.000 0.000 0.210 85 K C 2.304 178.692 176.600 -0.354 0.000 1.049 85 K CA 1.387 57.072 56.287 -1.003 0.000 0.929 85 K CB -0.413 31.558 32.500 -0.881 0.000 0.714 85 K HN 0.103 nan 8.250 nan 0.000 0.440 86 S N 1.786 117.328 115.700 -0.263 0.000 2.359 86 S HA -0.102 4.368 4.470 0.000 0.000 0.224 86 S C 2.206 176.731 174.600 -0.124 0.000 1.035 86 S CA 1.253 59.363 58.200 -0.151 0.000 1.018 86 S CB -0.367 62.758 63.200 -0.124 0.000 0.876 86 S HN 0.211 nan 8.310 nan 0.000 0.448 87 I N 0.725 121.188 120.570 -0.178 0.000 2.226 87 I HA -0.163 4.007 4.170 0.000 0.000 0.245 87 I C 2.236 178.244 176.117 -0.182 0.000 1.100 87 I CA 0.705 61.801 61.300 -0.339 0.000 1.374 87 I CB -0.273 37.319 38.000 -0.680 0.000 1.057 87 I HN 0.208 nan 8.210 nan 0.000 0.413 88 L N 1.068 122.298 121.223 0.012 0.000 1.970 88 L HA -0.237 4.103 4.340 0.000 0.000 0.212 88 L C 2.711 179.614 176.870 0.056 0.000 1.071 88 L CA 1.862 56.767 54.840 0.109 0.000 0.751 88 L CB -0.989 41.283 42.059 0.356 0.000 0.889 88 L HN 0.218 nan 8.230 nan 0.000 0.432 89 R N -0.786 119.742 120.500 0.046 0.000 2.154 89 R HA -0.215 4.125 4.340 0.000 0.000 0.248 89 R C 1.818 178.126 176.300 0.014 0.000 1.155 89 R CA 1.697 57.813 56.100 0.026 0.000 0.979 89 R CB -0.167 30.131 30.300 -0.003 0.000 0.869 89 R HN 0.325 nan 8.270 nan 0.000 0.452 90 E N 0.042 120.243 120.200 0.002 0.000 2.230 90 E HA -0.033 4.317 4.350 0.000 0.000 0.192 90 E C 1.938 178.560 176.600 0.036 0.000 0.987 90 E CA 0.809 57.221 56.400 0.020 0.000 0.841 90 E CB 0.220 29.943 29.700 0.037 0.000 0.783 90 E HN 0.285 nan 8.360 nan 0.000 0.481 91 V N 0.538 120.474 119.914 0.035 0.000 2.535 91 V HA -0.069 4.051 4.120 0.000 0.000 0.246 91 V C 2.336 178.448 176.094 0.029 0.000 1.045 91 V CA 0.702 63.028 62.300 0.044 0.000 1.058 91 V CB -0.279 31.574 31.823 0.049 0.000 0.689 91 V HN 0.153 nan 8.190 nan 0.000 0.461 92 I N 1.010 121.596 120.570 0.026 0.000 2.226 92 I HA -0.261 3.909 4.170 0.000 0.000 0.245 92 I C 2.714 178.844 176.117 0.021 0.000 1.100 92 I CA 1.538 62.852 61.300 0.024 0.000 1.374 92 I CB -0.416 37.603 38.000 0.031 0.000 1.057 92 I HN 0.313 nan 8.210 nan 0.000 0.413 93 A N 0.630 123.462 122.820 0.020 0.000 1.908 93 A HA -0.169 4.151 4.320 0.000 0.000 0.218 93 A C 2.399 179.990 177.584 0.013 0.000 1.181 93 A CA 2.004 54.050 52.037 0.015 0.000 0.627 93 A CB -1.389 17.619 19.000 0.014 0.000 0.818 93 A HN 0.473 nan 8.150 nan 0.000 0.445 94 G N -0.507 108.302 108.800 0.015 0.000 2.421 94 G HA2 -0.062 3.898 3.960 0.000 0.000 0.217 94 G HA3 -0.062 3.898 3.960 0.000 0.000 0.217 94 G C 1.497 176.404 174.900 0.011 0.000 1.143 94 G CA 0.954 46.061 45.100 0.011 0.000 0.784 94 G HN 0.462 nan 8.290 nan 0.000 0.541 95 I N 0.629 121.209 120.570 0.017 0.000 2.133 95 I HA -0.123 4.047 4.170 0.000 0.000 0.238 95 I C 2.786 178.911 176.117 0.013 0.000 1.074 95 I CA 1.375 62.686 61.300 0.018 0.000 1.342 95 I CB -0.191 37.822 38.000 0.022 0.000 1.053 95 I HN 0.225 nan 8.210 nan 0.000 0.404 96 E N 0.533 120.740 120.200 0.012 0.000 2.110 96 E HA -0.275 4.075 4.350 0.000 0.000 0.193 96 E C 2.002 178.605 176.600 0.006 0.000 0.988 96 E CA 1.285 57.691 56.400 0.010 0.000 0.804 96 E CB -0.338 29.368 29.700 0.011 0.000 0.745 96 E HN 0.552 nan 8.360 nan 0.000 0.458 97 E N 1.547 121.750 120.200 0.005 0.000 2.209 97 E HA -0.262 4.088 4.350 0.000 0.000 0.196 97 E C 1.420 178.019 176.600 -0.002 0.000 0.993 97 E CA 1.193 57.594 56.400 0.001 0.000 0.819 97 E CB 0.056 29.756 29.700 0.000 0.000 0.745 97 E HN 0.082 nan 8.360 nan 0.000 0.477 98 E N -0.386 119.813 120.200 -0.002 0.000 2.478 98 E HA 0.105 4.455 4.350 0.000 0.000 0.194 98 E C 0.858 177.457 176.600 -0.002 0.000 1.045 98 E CA 0.859 57.255 56.400 -0.006 0.000 0.868 98 E CB 0.372 30.066 29.700 -0.011 0.000 0.885 98 E HN 0.506 nan 8.360 nan 0.000 0.505 99 G N -0.076 108.725 108.800 0.002 0.000 2.144 99 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 99 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 99 G C 0.055 174.959 174.900 0.007 0.000 0.988 99 G CA -0.004 45.098 45.100 0.004 0.000 0.659 99 G HN 0.132 nan 8.290 nan 0.000 0.522 100 I N 0.678 121.254 120.570 0.010 0.000 2.488 100 I HA 0.396 4.566 4.170 0.000 0.000 0.299 100 I C 0.817 176.942 176.117 0.014 0.000 0.984 100 I CA -1.040 60.269 61.300 0.014 0.000 1.250 100 I CB 1.501 39.513 38.000 0.019 0.000 1.389 100 I HN 0.091 nan 8.210 nan 0.000 0.488 101 K N 3.345 123.754 120.400 0.014 0.000 2.270 101 K HA 0.511 4.831 4.320 0.000 0.000 0.276 101 K C -0.495 176.113 176.600 0.013 0.000 1.023 101 K CA -0.288 56.007 56.287 0.013 0.000 0.955 101 K CB 0.846 33.353 32.500 0.011 0.000 0.975 101 K HN 0.770 nan 8.250 nan 0.000 0.471 102 A N 4.611 127.438 122.820 0.012 0.000 2.304 102 A HA 0.414 4.734 4.320 0.000 0.000 0.314 102 A C -0.676 176.911 177.584 0.006 0.000 1.187 102 A CA -0.723 51.321 52.037 0.011 0.000 0.810 102 A CB 0.841 19.849 19.000 0.013 0.000 1.183 102 A HN 0.808 nan 8.150 nan 0.000 0.487 103 R N 1.422 121.922 120.500 0.000 0.000 2.758 103 R HA 0.791 5.131 4.340 0.000 0.000 0.265 103 R C -1.598 174.690 176.300 -0.020 0.000 1.016 103 R CA -0.494 55.602 56.100 -0.006 0.000 1.040 103 R CB 1.864 32.161 30.300 -0.005 0.000 1.152 103 R HN 0.482 nan 8.270 nan 0.000 0.503 104 V N 4.869 124.766 119.914 -0.029 0.000 2.612 104 V HA 0.406 4.526 4.120 0.000 0.000 0.301 104 V C -0.441 175.617 176.094 -0.059 0.000 1.059 104 V CA -0.721 61.544 62.300 -0.058 0.000 0.886 104 V CB 1.796 33.583 31.823 -0.060 0.000 1.007 104 V HN 0.631 nan 8.190 nan 0.000 0.426 105 I N 2.955 123.478 120.570 -0.079 0.000 2.828 105 I HA 0.730 4.900 4.170 0.000 0.000 0.302 105 I C -0.871 175.169 176.117 -0.127 0.000 1.101 105 I CA -0.974 60.290 61.300 -0.061 0.000 1.031 105 I CB 2.333 40.319 38.000 -0.023 0.000 1.231 105 I HN 0.764 nan 8.210 nan 0.000 0.427 106 R N 4.992 125.421 120.500 -0.118 0.000 2.407 106 R HA 0.637 4.977 4.340 0.000 0.000 0.303 106 R C -1.449 174.565 176.300 -0.476 0.000 0.981 106 R CA -0.263 55.646 56.100 -0.318 0.000 0.905 106 R CB 1.390 31.475 30.300 -0.358 0.000 1.099 106 R HN 0.868 nan 8.270 nan 0.000 0.459 107 C N 3.837 122.806 119.300 -0.550 0.000 2.358 107 C HA 0.549 5.009 4.460 0.000 0.000 0.354 107 C C 0.340 174.931 174.990 -0.665 0.000 1.183 107 C CA -0.513 58.276 59.018 -0.383 0.000 2.150 107 C CB 0.671 28.330 27.740 -0.135 0.000 2.361 107 C HN 0.981 nan 8.230 nan 0.000 0.535 108 F N -0.706 119.257 119.950 0.021 0.000 2.876 108 F HA 0.203 4.730 4.527 0.000 0.000 0.344 108 F C 1.914 177.729 175.800 0.025 0.000 1.029 108 F CA -0.139 57.879 58.000 0.031 0.000 1.154 108 F CB -0.102 38.913 39.000 0.025 0.000 1.040 108 F HN 0.474 nan 8.300 nan 0.000 0.576 109 K N 0.137 120.638 120.400 0.169 0.000 2.228 109 K HA 0.101 4.421 4.320 0.000 0.000 0.202 109 K C 0.697 177.322 176.600 0.042 0.000 1.051 109 K CA 0.939 57.282 56.287 0.092 0.000 0.960 109 K CB 0.213 32.751 32.500 0.064 0.000 0.743 109 K HN 0.109 nan 8.250 nan 0.000 0.458 110 S N -0.812 114.917 115.700 0.049 0.000 2.550 110 S HA 0.141 4.611 4.470 0.000 0.000 0.270 110 S C 0.276 174.926 174.600 0.083 0.000 1.145 110 S CA -0.708 57.517 58.200 0.042 0.000 0.852 110 S CB 1.746 64.940 63.200 -0.010 0.000 1.119 110 S HN 0.130 nan 8.310 nan 0.000 0.465 111 S N 1.466 117.227 115.700 0.103 0.000 2.593 111 S HA 0.114 4.584 4.470 0.000 0.000 0.217 111 S C 0.337 175.117 174.600 0.299 0.000 0.966 111 S CA -0.027 58.253 58.200 0.134 0.000 0.914 111 S CB -0.317 62.874 63.200 -0.015 0.000 0.776 111 S HN 0.759 nan 8.310 nan 0.000 0.523 112 D N 1.666 122.241 120.400 0.291 0.000 2.371 112 D HA 0.050 4.690 4.640 0.000 0.000 0.256 112 D C 1.146 177.578 176.300 0.221 0.000 1.193 112 D CA 0.014 54.188 54.000 0.291 0.000 0.881 112 D CB 1.626 42.653 40.800 0.379 0.000 1.143 112 D HN 0.040 nan 8.370 nan 0.000 0.473 113 V N 4.810 124.811 119.914 0.145 0.000 2.594 113 V HA -0.245 3.875 4.120 0.000 0.000 0.253 113 V C 2.199 178.335 176.094 0.071 0.000 1.069 113 V CA 2.372 64.730 62.300 0.097 0.000 1.082 113 V CB -0.281 31.589 31.823 0.078 0.000 0.680 113 V HN 0.734 nan 8.190 nan 0.000 0.469 114 A N -1.070 121.774 122.820 0.039 0.000 1.897 114 A HA -0.095 4.225 4.320 0.000 0.000 0.215 114 A C 1.952 179.442 177.584 -0.157 0.000 1.181 114 A CA 1.635 53.636 52.037 -0.059 0.000 0.620 114 A CB -0.653 18.234 19.000 -0.189 0.000 0.821 114 A HN 0.536 nan 8.150 nan 0.000 0.443 115 F N -0.532 119.432 119.950 0.024 0.000 2.206 115 F HA -0.086 4.441 4.527 0.000 0.000 0.298 115 F C 2.384 178.167 175.800 -0.029 0.000 1.090 115 F CA 1.083 59.076 58.000 -0.011 0.000 1.323 115 F CB -0.329 38.676 39.000 0.009 0.000 1.028 115 F HN 0.017 nan 8.300 nan 0.000 0.492 116 V N 0.126 120.130 119.914 0.150 0.000 2.287 116 V HA -0.354 3.766 4.120 0.000 0.000 0.248 116 V C 2.556 178.648 176.094 -0.004 0.000 1.053 116 V CA 2.027 64.357 62.300 0.050 0.000 1.027 116 V CB -1.163 30.670 31.823 0.017 0.000 0.646 116 V HN 0.370 nan 8.190 nan 0.000 0.447 117 A N -0.720 122.093 122.820 -0.011 0.000 1.930 117 A HA -0.131 4.189 4.320 0.000 0.000 0.217 117 A C 2.354 179.854 177.584 -0.139 0.000 1.175 117 A CA 1.773 53.788 52.037 -0.036 0.000 0.627 117 A CB -0.561 18.468 19.000 0.048 0.000 0.815 117 A HN 0.341 nan 8.150 nan 0.000 0.443 118 V N 0.028 119.800 119.914 -0.237 0.000 2.407 118 V HA -0.267 3.853 4.120 0.000 0.000 0.248 118 V C 2.398 178.413 176.094 -0.132 0.000 1.055 118 V CA 2.201 64.302 62.300 -0.332 0.000 1.049 118 V CB -0.724 30.897 31.823 -0.337 0.000 0.662 118 V HN 0.634 nan 8.190 nan 0.000 0.455 119 E N 0.065 120.240 120.200 -0.041 0.000 2.097 119 E HA -0.215 4.135 4.350 0.000 0.000 0.196 119 E C 2.222 178.810 176.600 -0.021 0.000 1.000 119 E CA 1.429 57.827 56.400 -0.004 0.000 0.804 119 E CB -0.371 29.344 29.700 0.026 0.000 0.740 119 E HN 0.652 nan 8.360 nan 0.000 0.454 120 G N 0.762 109.540 108.800 -0.036 0.000 2.623 120 G HA2 -0.202 3.758 3.960 0.000 0.000 0.214 120 G HA3 -0.202 3.758 3.960 0.000 0.000 0.214 120 G C 1.107 175.986 174.900 -0.035 0.000 1.138 120 G CA 0.524 45.606 45.100 -0.031 0.000 0.794 120 G HN 0.422 nan 8.290 nan 0.000 0.535 121 N N -0.020 118.642 118.700 -0.063 0.000 2.381 121 N HA -0.058 4.682 4.740 0.000 0.000 0.182 121 N C 2.024 177.511 175.510 -0.038 0.000 1.025 121 N CA 0.140 53.157 53.050 -0.054 0.000 0.888 121 N CB -0.227 38.200 38.487 -0.101 0.000 0.965 121 N HN 0.208 nan 8.380 nan 0.000 0.438 122 R N 0.141 120.618 120.500 -0.039 0.000 2.200 122 R HA 0.205 4.545 4.340 0.000 0.000 0.208 122 R C 1.672 177.967 176.300 -0.009 0.000 1.033 122 R CA 0.410 56.498 56.100 -0.021 0.000 1.000 122 R CB 0.125 30.415 30.300 -0.018 0.000 0.906 122 R HN 0.316 nan 8.270 nan 0.000 0.462 123 L N -0.153 121.065 121.223 -0.008 0.000 2.567 123 L HA 0.140 4.480 4.340 0.000 0.000 0.225 123 L C 0.770 177.640 176.870 -0.000 0.000 1.119 123 L CA 0.074 54.913 54.840 -0.002 0.000 0.871 123 L CB 0.306 42.366 42.059 0.001 0.000 1.036 123 L HN -0.044 nan 8.230 nan 0.000 0.459 124 S N 0.132 115.831 115.700 -0.001 0.000 2.452 124 S HA 0.350 4.820 4.470 0.000 0.000 0.284 124 S C 1.326 175.931 174.600 0.007 0.000 1.171 124 S CA -0.284 57.918 58.200 0.004 0.000 1.064 124 S CB 1.609 64.813 63.200 0.007 0.000 0.967 124 S HN 0.344 nan 8.310 nan 0.000 0.484 125 G N 3.013 111.819 108.800 0.009 0.000 2.479 125 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 125 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 125 G C 1.455 176.364 174.900 0.015 0.000 1.115 125 G CA 1.030 46.136 45.100 0.011 0.000 0.757 125 G HN 0.842 nan 8.290 nan 0.000 0.560 126 S N -0.699 115.013 115.700 0.019 0.000 2.446 126 S HA 0.310 4.780 4.470 0.000 0.000 0.225 126 S C 2.058 176.674 174.600 0.027 0.000 1.016 126 S CA 1.076 59.292 58.200 0.027 0.000 0.943 126 S CB -0.121 63.101 63.200 0.037 0.000 0.786 126 S HN 1.482 nan 8.310 nan 0.000 0.508 127 G N 0.632 109.444 108.800 0.020 0.000 2.176 127 G HA2 -0.226 3.734 3.960 0.000 0.000 0.253 127 G HA3 -0.226 3.734 3.960 0.000 0.000 0.253 127 G C -0.119 174.795 174.900 0.022 0.000 0.979 127 G CA 0.267 45.376 45.100 0.016 0.000 0.641 127 G HN 0.523 nan 8.290 nan 0.000 0.530 128 I N 1.454 122.045 120.570 0.034 0.000 2.493 128 I HA 0.709 4.879 4.170 0.000 0.000 0.298 128 I C 0.517 176.662 176.117 0.046 0.000 0.998 128 I CA -0.045 61.283 61.300 0.047 0.000 1.137 128 I CB 2.167 40.213 38.000 0.076 0.000 1.310 128 I HN 0.447 nan 8.210 nan 0.000 0.445 129 S N 5.467 121.202 115.700 0.059 0.000 2.685 129 S HA 0.817 5.287 4.470 0.000 0.000 0.282 129 S C -1.032 173.609 174.600 0.068 0.000 1.159 129 S CA -0.815 57.413 58.200 0.046 0.000 0.833 129 S CB 1.528 64.737 63.200 0.016 0.000 1.151 129 S HN 0.383 nan 8.310 nan 0.000 0.485 130 I N 0.946 121.541 120.570 0.042 0.000 2.478 130 I HA 0.588 4.758 4.170 0.000 0.000 0.287 130 I C 0.236 176.357 176.117 0.007 0.000 1.042 130 I CA -0.825 60.506 61.300 0.052 0.000 1.067 130 I CB 1.942 39.971 38.000 0.050 0.000 1.233 130 I HN 0.884 nan 8.210 nan 0.000 0.431 131 G N 7.014 115.834 108.800 0.033 0.000 2.343 131 G HA2 0.817 4.777 3.960 0.000 0.000 0.319 131 G HA3 0.817 4.777 3.960 0.000 0.000 0.319 131 G C -0.800 174.104 174.900 0.007 0.000 1.126 131 G CA -0.433 44.666 45.100 -0.002 0.000 0.889 131 G HN 0.547 nan 8.290 nan 0.000 0.457 132 I N 1.245 121.772 120.570 -0.072 0.000 2.534 132 I HA 0.249 4.419 4.170 0.000 0.000 0.286 132 I C -0.119 175.972 176.117 -0.043 0.000 1.094 132 I CA -0.683 60.596 61.300 -0.035 0.000 1.055 132 I CB 2.142 40.096 38.000 -0.078 0.000 1.225 132 I HN 0.355 nan 8.210 nan 0.000 0.435 133 Q N 2.713 122.566 119.800 0.088 0.000 2.312 133 Q HA 0.311 4.651 4.340 0.000 0.000 0.236 133 Q C 0.968 177.105 176.000 0.229 0.000 0.965 133 Q CA -0.360 55.528 55.803 0.141 0.000 0.894 133 Q CB 1.557 30.399 28.738 0.174 0.000 1.225 133 Q HN 0.715 nan 8.270 nan 0.000 0.478 134 S N 1.403 117.254 115.700 0.251 0.000 2.359 134 S HA -0.240 4.230 4.470 0.000 0.000 0.223 134 S C 1.556 176.342 174.600 0.311 0.000 1.039 134 S CA 2.047 60.416 58.200 0.282 0.000 1.042 134 S CB -0.171 63.185 63.200 0.261 0.000 0.915 134 S HN 0.631 nan 8.310 nan 0.000 0.439 135 K N 0.476 121.016 120.400 0.233 0.000 2.360 135 K HA 0.074 4.394 4.320 0.000 0.000 0.201 135 K C 1.331 178.044 176.600 0.189 0.000 1.046 135 K CA 1.237 57.638 56.287 0.190 0.000 0.945 135 K CB -0.224 32.373 32.500 0.162 0.000 0.750 135 K HN 0.456 nan 8.250 nan 0.000 0.464 136 G N 0.188 109.122 108.800 0.223 0.000 2.296 136 G HA2 -0.199 3.761 3.960 0.000 0.000 0.188 136 G HA3 -0.199 3.761 3.960 0.000 0.000 0.188 136 G C 0.116 175.166 174.900 0.250 0.000 1.000 136 G CA -0.068 45.195 45.100 0.273 0.000 0.672 136 G HN 0.316 nan 8.290 nan 0.000 0.483 137 T N 2.242 116.899 114.554 0.172 0.000 2.946 137 T HA 0.479 4.829 4.350 0.000 0.000 0.311 137 T C 0.191 174.991 174.700 0.167 0.000 1.063 137 T CA 1.265 63.451 62.100 0.142 0.000 1.139 137 T CB 1.266 70.194 68.868 0.100 0.000 0.994 137 T HN 0.402 nan 8.240 nan 0.000 0.547 138 T N 1.792 116.467 114.554 0.202 0.000 2.916 138 T HA 0.615 4.965 4.350 0.000 0.000 0.305 138 T C -1.126 173.786 174.700 0.353 0.000 1.119 138 T CA -0.624 61.624 62.100 0.247 0.000 1.008 138 T CB 2.028 71.023 68.868 0.212 0.000 1.129 138 T HN 0.507 nan 8.240 nan 0.000 0.480 139 V N 2.781 122.844 119.914 0.248 0.000 2.925 139 V HA 0.638 4.758 4.120 0.000 0.000 0.311 139 V C -1.488 174.699 176.094 0.156 0.000 1.104 139 V CA -1.036 61.354 62.300 0.151 0.000 0.954 139 V CB 1.872 33.717 31.823 0.036 0.000 1.022 139 V HN 0.882 nan 8.190 nan 0.000 0.427 140 I N 6.597 127.217 120.570 0.083 0.000 2.337 140 I HA 0.447 4.617 4.170 0.000 0.000 0.285 140 I C -0.228 175.854 176.117 -0.059 0.000 1.041 140 I CA -0.380 60.966 61.300 0.077 0.000 1.199 140 I CB 0.561 38.647 38.000 0.143 0.000 1.370 140 I HN 0.641 nan 8.210 nan 0.000 0.470 141 H N 5.950 124.987 119.070 -0.054 0.000 2.649 141 H HA 0.650 5.206 4.556 0.000 0.000 0.337 141 H C -0.885 174.389 175.328 -0.090 0.000 1.282 141 H CA -0.434 55.560 56.048 -0.090 0.000 1.333 141 H CB 2.184 31.900 29.762 -0.076 0.000 1.787 141 H HN 0.629 nan 8.280 nan 0.000 0.632 142 Q N 0.696 120.704 119.800 0.347 0.000 2.518 142 Q HA 0.178 4.518 4.340 0.000 0.000 0.254 142 Q C -1.481 174.587 176.000 0.114 0.000 0.962 142 Q CA -0.733 55.145 55.803 0.125 0.000 0.982 142 Q CB 1.078 29.819 28.738 0.005 0.000 1.516 142 Q HN 0.512 nan 8.270 nan 0.000 0.426 143 Q N 0.661 120.477 119.800 0.026 0.000 2.368 143 Q HA 0.203 4.543 4.340 0.000 0.000 0.331 143 Q C 0.921 176.927 176.000 0.011 0.000 1.086 143 Q CA 2.716 58.519 55.803 -0.000 0.000 1.031 143 Q CB 0.038 28.772 28.738 -0.007 0.000 1.125 143 Q HN 1.083 nan 8.270 nan 0.000 0.389 144 G N 2.105 110.910 108.800 0.008 0.000 2.279 144 G HA2 -0.242 3.718 3.960 0.000 0.000 0.223 144 G HA3 -0.242 3.718 3.960 0.000 0.000 0.223 144 G C -0.523 174.385 174.900 0.014 0.000 1.015 144 G CA -0.181 44.924 45.100 0.007 0.000 0.621 144 G HN 0.490 nan 8.290 nan 0.000 0.506 145 L N 2.994 124.242 121.223 0.042 0.000 2.397 145 L HA 0.555 4.895 4.340 0.000 0.000 0.271 145 L C -1.540 175.372 176.870 0.070 0.000 1.148 145 L CA -2.084 52.784 54.840 0.048 0.000 0.825 145 L CB 0.295 42.383 42.059 0.049 0.000 1.117 145 L HN 0.005 nan 8.230 nan 0.000 0.456 146 P HA 0.107 nan 4.420 nan 0.000 0.267 146 P C -2.115 175.207 177.300 0.037 0.000 1.200 146 P CA -0.926 62.183 63.100 0.014 0.000 0.772 146 P CB -0.031 31.663 31.700 -0.010 0.000 0.855 147 P HA -0.068 nan 4.420 nan 0.000 0.218 147 P C 0.892 178.115 177.300 -0.129 0.000 1.148 147 P CA 1.370 64.385 63.100 -0.141 0.000 0.822 147 P CB -0.021 31.437 31.700 -0.404 0.000 0.784 148 L N -2.084 119.060 121.223 -0.131 0.000 2.611 148 L HA 0.156 4.496 4.340 0.000 0.000 0.229 148 L C 1.124 177.920 176.870 -0.123 0.000 1.137 148 L CA -0.027 54.734 54.840 -0.132 0.000 0.901 148 L CB -0.148 41.858 42.059 -0.089 0.000 1.098 148 L HN -0.052 nan 8.230 nan 0.000 0.456 149 S N 0.382 116.004 115.700 -0.130 0.000 2.745 149 S HA 0.576 5.046 4.470 0.000 0.000 0.292 149 S C -0.428 173.914 174.600 -0.430 0.000 1.133 149 S CA -0.586 57.493 58.200 -0.201 0.000 0.998 149 S CB 1.001 64.117 63.200 -0.141 0.000 1.087 149 S HN 0.504 nan 8.310 nan 0.000 0.551 150 N N 0.380 118.823 118.700 -0.429 0.000 3.179 150 N HA 0.206 4.946 4.740 0.000 0.000 0.250 150 N C -0.082 175.194 175.510 -0.389 0.000 1.507 150 N CA -0.746 51.953 53.050 -0.585 0.000 0.883 150 N CB 0.509 38.679 38.487 -0.530 0.000 1.435 150 N HN 0.411 nan 8.380 nan 0.000 0.532 151 L N -0.350 120.639 121.223 -0.390 0.000 2.145 151 L HA 0.218 4.558 4.340 0.000 0.000 0.201 151 L C 0.099 176.800 176.870 -0.283 0.000 1.075 151 L CA 1.122 55.727 54.840 -0.391 0.000 0.773 151 L CB -0.153 41.503 42.059 -0.672 0.000 0.936 151 L HN 0.548 nan 8.230 nan 0.000 0.451 152 E N 0.014 120.054 120.200 -0.267 0.000 2.308 152 E HA 0.490 4.840 4.350 0.000 0.000 0.275 152 E C -1.622 174.646 176.600 -0.554 0.000 0.890 152 E CA -0.607 55.586 56.400 -0.345 0.000 0.754 152 E CB 3.093 32.665 29.700 -0.215 0.000 1.207 152 E HN -0.152 nan 8.360 nan 0.000 0.426 153 L N 2.397 123.187 121.223 -0.722 0.000 2.346 153 L HA 0.568 4.908 4.340 0.000 0.000 0.274 153 L C -1.730 174.555 176.870 -0.975 0.000 1.007 153 L CA -0.442 54.003 54.840 -0.658 0.000 0.818 153 L CB 0.877 42.740 42.059 -0.327 0.000 1.284 153 L HN 0.485 nan 8.230 nan 0.000 0.424 154 F N 5.920 125.841 119.950 -0.048 0.000 2.366 154 F HA 0.458 4.985 4.527 0.000 0.000 0.357 154 F C -1.630 174.142 175.800 -0.046 0.000 1.107 154 F CA -1.434 56.531 58.000 -0.058 0.000 1.208 154 F CB 0.675 39.623 39.000 -0.087 0.000 1.464 154 F HN 0.434 nan 8.300 nan 0.000 0.501 155 P HA -0.032 nan 4.420 nan 0.000 0.249 155 P C -0.167 177.149 177.300 0.026 0.000 1.229 155 P CA 0.628 63.733 63.100 0.008 0.000 0.788 155 P CB 0.499 32.179 31.700 -0.032 0.000 1.072 156 Q N -0.400 119.423 119.800 0.039 0.000 2.788 156 Q HA 0.481 4.821 4.340 0.000 0.000 0.261 156 Q C 1.003 177.006 176.000 0.005 0.000 1.029 156 Q CA -0.448 55.370 55.803 0.024 0.000 0.848 156 Q CB 1.119 29.870 28.738 0.022 0.000 1.185 156 Q HN -0.041 nan 8.270 nan 0.000 0.482 157 A N 2.579 125.403 122.820 0.007 0.000 1.917 157 A HA -0.134 4.186 4.320 0.000 0.000 0.219 157 A C -0.647 176.890 177.584 -0.078 0.000 1.182 157 A CA 1.423 53.455 52.037 -0.009 0.000 0.633 157 A CB -1.062 17.961 19.000 0.038 0.000 0.819 157 A HN 0.473 nan 8.150 nan 0.000 0.448 158 P HA -0.116 nan 4.420 nan 0.000 0.223 158 P C 0.886 178.092 177.300 -0.157 0.000 1.144 158 P CA 0.838 63.757 63.100 -0.302 0.000 0.783 158 P CB -0.144 31.208 31.700 -0.579 0.000 0.771 159 L N -2.467 118.700 121.223 -0.092 0.000 2.592 159 L HA 0.118 4.458 4.340 0.000 0.000 0.227 159 L C 0.778 177.593 176.870 -0.093 0.000 1.127 159 L CA -0.136 54.667 54.840 -0.061 0.000 0.884 159 L CB -0.527 41.516 42.059 -0.027 0.000 1.065 159 L HN -0.045 nan 8.230 nan 0.000 0.457 160 L N 1.447 122.586 121.223 -0.141 0.000 2.313 160 L HA 0.218 4.558 4.340 0.000 0.000 0.282 160 L C 0.827 177.608 176.870 -0.149 0.000 1.092 160 L CA -0.141 54.530 54.840 -0.282 0.000 0.831 160 L CB 1.104 42.803 42.059 -0.600 0.000 1.159 160 L HN 0.157 nan 8.230 nan 0.000 0.442 161 T N -0.363 114.116 114.554 -0.126 0.000 2.936 161 T HA 0.404 4.754 4.350 0.000 0.000 0.282 161 T C 1.229 175.995 174.700 0.110 0.000 1.003 161 T CA -0.913 61.191 62.100 0.007 0.000 1.005 161 T CB 1.231 70.094 68.868 -0.007 0.000 1.097 161 T HN 0.440 nan 8.240 nan 0.000 0.532 162 L N 0.201 121.517 121.223 0.156 0.000 2.191 162 L HA -0.054 4.286 4.340 0.000 0.000 0.212 162 L C 2.929 179.856 176.870 0.096 0.000 1.103 162 L CA 1.234 56.184 54.840 0.183 0.000 0.769 162 L CB -0.658 41.454 42.059 0.088 0.000 0.908 162 L HN 0.821 nan 8.230 nan 0.000 0.438 163 E N 0.008 120.230 120.200 0.036 0.000 2.049 163 E HA -0.226 4.124 4.350 0.000 0.000 0.198 163 E C 2.075 178.657 176.600 -0.029 0.000 1.007 163 E CA 2.123 58.525 56.400 0.002 0.000 0.809 163 E CB -0.184 29.509 29.700 -0.012 0.000 0.749 163 E HN 0.492 nan 8.360 nan 0.000 0.450 164 T N 0.290 114.792 114.554 -0.086 0.000 2.788 164 T HA -0.166 4.184 4.350 0.000 0.000 0.268 164 T C 1.644 176.192 174.700 -0.253 0.000 1.044 164 T CA 1.171 63.149 62.100 -0.204 0.000 1.139 164 T CB -0.404 68.272 68.868 -0.321 0.000 0.867 164 T HN 0.189 nan 8.240 nan 0.000 0.454 165 Y N 1.212 121.426 120.300 -0.144 0.000 2.242 165 Y HA 0.010 4.560 4.550 0.000 0.000 0.291 165 Y C 2.706 178.544 175.900 -0.104 0.000 1.137 165 Y CA 0.798 58.813 58.100 -0.142 0.000 1.181 165 Y CB -0.318 38.095 38.460 -0.078 0.000 0.989 165 Y HN 0.028 nan 8.280 nan 0.000 0.527 166 R N 0.035 120.584 120.500 0.083 0.000 2.070 166 R HA -0.172 4.168 4.340 0.000 0.000 0.232 166 R C 2.201 178.502 176.300 0.002 0.000 1.138 166 R CA 1.601 57.723 56.100 0.036 0.000 0.936 166 R CB -0.303 30.013 30.300 0.025 0.000 0.839 166 R HN 0.137 nan 8.270 nan 0.000 0.429 167 Q N 0.207 119.992 119.800 -0.025 0.000 2.248 167 Q HA -0.186 4.154 4.340 0.000 0.000 0.208 167 Q C 2.112 178.090 176.000 -0.037 0.000 0.984 167 Q CA 1.567 57.349 55.803 -0.035 0.000 0.875 167 Q CB -0.157 28.553 28.738 -0.047 0.000 0.910 167 Q HN 0.483 nan 8.270 nan 0.000 0.433 168 I N -0.547 119.978 120.570 -0.075 0.000 2.277 168 I HA -0.146 4.024 4.170 0.000 0.000 0.243 168 I C 2.339 178.473 176.117 0.027 0.000 1.094 168 I CA 1.064 62.327 61.300 -0.062 0.000 1.393 168 I CB -0.602 37.256 38.000 -0.237 0.000 1.078 168 I HN 0.192 nan 8.210 nan 0.000 0.417 169 G N 1.451 110.265 108.800 0.023 0.000 2.505 169 G HA2 -0.380 3.580 3.960 0.000 0.000 0.220 169 G HA3 -0.380 3.580 3.960 0.000 0.000 0.220 169 G C 1.634 176.554 174.900 0.033 0.000 1.145 169 G CA 1.563 46.685 45.100 0.038 0.000 0.761 169 G HN 0.446 nan 8.290 nan 0.000 0.571 170 K N 0.176 120.584 120.400 0.014 0.000 2.057 170 K HA -0.018 4.302 4.320 0.000 0.000 0.206 170 K C 2.139 178.726 176.600 -0.023 0.000 1.050 170 K CA 1.529 57.813 56.287 -0.005 0.000 0.935 170 K CB -0.280 32.211 32.500 -0.016 0.000 0.715 170 K HN 0.155 nan 8.250 nan 0.000 0.439 171 N N 0.478 119.172 118.700 -0.010 0.000 2.331 171 N HA 0.008 4.748 4.740 0.000 0.000 0.180 171 N C 1.495 177.017 175.510 0.020 0.000 1.019 171 N CA 1.113 54.114 53.050 -0.082 0.000 0.881 171 N CB -0.112 38.368 38.487 -0.011 0.000 0.972 171 N HN 0.429 nan 8.380 nan 0.000 0.435 172 A N 0.331 123.233 122.820 0.137 0.000 1.929 172 A HA 0.114 4.434 4.320 0.000 0.000 0.216 172 A C 2.245 179.908 177.584 0.130 0.000 1.176 172 A CA 1.605 53.762 52.037 0.200 0.000 0.628 172 A CB -0.617 18.471 19.000 0.145 0.000 0.816 172 A HN 0.278 nan 8.150 nan 0.000 0.444 173 A N -0.335 122.520 122.820 0.059 0.000 1.929 173 A HA -0.060 4.260 4.320 0.000 0.000 0.216 173 A C 2.170 179.763 177.584 0.015 0.000 1.176 173 A CA 1.677 53.735 52.037 0.035 0.000 0.628 173 A CB -0.393 18.616 19.000 0.015 0.000 0.816 173 A HN 0.458 nan 8.150 nan 0.000 0.444 174 R N -1.550 118.923 120.500 -0.045 0.000 2.081 174 R HA -0.151 4.189 4.340 0.000 0.000 0.235 174 R C 1.771 178.009 176.300 -0.103 0.000 1.131 174 R CA 1.771 57.801 56.100 -0.117 0.000 0.960 174 R CB -0.568 29.587 30.300 -0.242 0.000 0.856 174 R HN 0.585 nan 8.270 nan 0.000 0.436 175 Y N -0.391 119.919 120.300 0.017 0.000 2.242 175 Y HA -0.011 4.539 4.550 0.000 0.000 0.291 175 Y C 2.245 178.153 175.900 0.013 0.000 1.137 175 Y CA 0.993 59.102 58.100 0.014 0.000 1.181 175 Y CB -0.612 37.859 38.460 0.017 0.000 0.989 175 Y HN 0.189 nan 8.280 nan 0.000 0.527 176 A N -0.091 122.827 122.820 0.164 0.000 1.933 176 A HA -0.188 4.132 4.320 0.000 0.000 0.218 176 A C 1.970 179.592 177.584 0.062 0.000 1.175 176 A CA 1.636 53.731 52.037 0.097 0.000 0.628 176 A CB -0.457 18.589 19.000 0.076 0.000 0.814 176 A HN 0.308 nan 8.150 nan 0.000 0.444 177 K N -1.187 119.241 120.400 0.047 0.000 2.505 177 K HA 0.116 4.436 4.320 0.000 0.000 0.192 177 K C 0.180 176.801 176.600 0.034 0.000 1.025 177 K CA -0.050 56.255 56.287 0.029 0.000 1.086 177 K CB 0.205 32.712 32.500 0.012 0.000 0.840 177 K HN 0.282 nan 8.250 nan 0.000 0.514 178 R N 0.039 120.573 120.500 0.058 0.000 3.878 178 R HA -0.175 4.165 4.340 0.000 0.000 0.330 178 R C -0.994 175.337 176.300 0.053 0.000 1.186 178 R CA 0.762 56.903 56.100 0.068 0.000 0.885 178 R CB -2.610 27.719 30.300 0.047 0.000 1.377 178 R HN 0.455 nan 8.270 nan 0.000 0.523 179 E N 0.058 120.273 120.200 0.025 0.000 2.392 179 E HA 0.187 4.537 4.350 0.000 0.000 0.259 179 E C -0.008 176.576 176.600 -0.028 0.000 1.108 179 E CA 0.028 56.419 56.400 -0.015 0.000 0.916 179 E CB 0.522 30.193 29.700 -0.050 0.000 0.989 179 E HN -0.015 nan 8.360 nan 0.000 0.432 180 S N 3.384 119.061 115.700 -0.037 0.000 3.158 180 S HA 0.199 4.669 4.470 0.000 0.000 0.215 180 S C -2.204 172.322 174.600 -0.123 0.000 1.359 180 S CA -1.233 56.952 58.200 -0.026 0.000 0.974 180 S CB 0.009 63.222 63.200 0.022 0.000 1.336 180 S HN 0.340 nan 8.310 nan 0.000 0.488 181 P HA 0.102 nan 4.420 nan 0.000 0.269 181 P C -0.252 176.949 177.300 -0.164 0.000 1.209 181 P CA -0.364 62.548 63.100 -0.313 0.000 0.776 181 P CB 0.511 31.870 31.700 -0.568 0.000 0.876 182 Q N 3.525 123.273 119.800 -0.087 0.000 2.330 182 Q HA 0.162 4.502 4.340 0.000 0.000 0.279 182 Q C -2.073 173.927 176.000 -0.000 0.000 1.024 182 Q CA -1.109 54.678 55.803 -0.026 0.000 0.900 182 Q CB -0.292 28.436 28.738 -0.017 0.000 1.221 182 Q HN 0.321 nan 8.270 nan 0.000 0.396 183 P HA -0.028 nan 4.420 nan 0.000 0.271 183 P C -1.001 176.347 177.300 0.079 0.000 1.216 183 P CA -0.187 62.965 63.100 0.085 0.000 0.771 183 P CB 0.549 32.286 31.700 0.062 0.000 0.864 184 V N 6.146 126.144 119.914 0.139 0.000 2.584 184 V HA -0.031 4.089 4.120 0.000 0.000 0.303 184 V C -1.654 174.513 176.094 0.122 0.000 1.035 184 V CA -0.605 61.784 62.300 0.148 0.000 1.172 184 V CB -0.857 31.124 31.823 0.263 0.000 0.896 184 V HN 0.612 nan 8.190 nan 0.000 0.486 185 P HA 0.068 nan 4.420 nan 0.000 0.264 185 P C 0.052 177.388 177.300 0.059 0.000 1.183 185 P CA 0.163 63.291 63.100 0.047 0.000 0.763 185 P CB 0.067 31.784 31.700 0.027 0.000 0.807 186 T N 3.681 118.258 114.554 0.037 0.000 2.940 186 T HA 0.203 4.553 4.350 0.000 0.000 0.309 186 T C 0.268 174.986 174.700 0.031 0.000 1.056 186 T CA 0.122 62.241 62.100 0.031 0.000 1.137 186 T CB -0.089 68.782 68.868 0.005 0.000 0.976 186 T HN 0.172 nan 8.240 nan 0.000 0.547 187 L N 3.787 125.033 121.223 0.038 0.000 2.342 187 L HA 0.512 4.852 4.340 0.000 0.000 0.276 187 L C -0.044 176.838 176.870 0.021 0.000 0.997 187 L CA -0.676 54.180 54.840 0.026 0.000 0.838 187 L CB 1.208 43.281 42.059 0.024 0.000 1.224 187 L HN 0.532 nan 8.230 nan 0.000 0.416 188 N N 1.585 120.294 118.700 0.015 0.000 2.461 188 N HA 0.324 5.064 4.740 0.000 0.000 0.284 188 N C -1.860 173.660 175.510 0.018 0.000 1.049 188 N CA -0.445 52.613 53.050 0.013 0.000 0.889 188 N CB 1.735 40.226 38.487 0.007 0.000 1.365 188 N HN 0.402 nan 8.380 nan 0.000 0.499 189 D N 2.031 122.445 120.400 0.025 0.000 2.549 189 D HA 0.105 4.745 4.640 0.000 0.000 0.251 189 D C 0.873 177.193 176.300 0.034 0.000 1.153 189 D CA -0.299 53.720 54.000 0.031 0.000 0.861 189 D CB 1.402 42.228 40.800 0.043 0.000 1.207 189 D HN 0.626 nan 8.370 nan 0.000 0.543 190 Q N 3.163 122.979 119.800 0.027 0.000 2.368 190 Q HA -0.130 4.210 4.340 0.000 0.000 0.210 190 Q C 0.597 176.615 176.000 0.031 0.000 0.982 190 Q CA 0.843 56.661 55.803 0.024 0.000 0.884 190 Q CB 0.040 28.788 28.738 0.017 0.000 0.933 190 Q HN 0.472 nan 8.270 nan 0.000 0.460 191 M N -0.242 119.382 119.600 0.040 0.000 2.371 191 M HA 0.263 4.743 4.480 0.000 0.000 0.246 191 M C 1.743 178.089 176.300 0.077 0.000 1.103 191 M CA 0.329 55.655 55.300 0.043 0.000 1.010 191 M CB -0.141 32.479 32.600 0.034 0.000 1.457 191 M HN 0.271 nan 8.290 nan 0.000 0.486 192 A N 1.239 124.118 122.820 0.098 0.000 1.865 192 A HA -0.208 4.112 4.320 0.000 0.000 0.217 192 A C 2.342 180.026 177.584 0.167 0.000 1.191 192 A CA 2.077 54.211 52.037 0.161 0.000 0.623 192 A CB -0.613 18.451 19.000 0.107 0.000 0.826 192 A HN 0.501 nan 8.150 nan 0.000 0.444 193 R N -0.133 120.425 120.500 0.097 0.000 2.070 193 R HA -0.103 4.237 4.340 0.000 0.000 0.232 193 R C -0.809 175.525 176.300 0.057 0.000 1.138 193 R CA 1.827 57.975 56.100 0.080 0.000 0.936 193 R CB -1.400 28.930 30.300 0.049 0.000 0.839 193 R HN 0.339 nan 8.270 nan 0.000 0.429 194 P HA -0.200 nan 4.420 nan 0.000 0.217 194 P C 0.431 177.705 177.300 -0.043 0.000 1.151 194 P CA 1.872 64.972 63.100 -0.001 0.000 0.849 194 P CB -0.053 31.646 31.700 -0.002 0.000 0.787 195 K N -2.495 117.863 120.400 -0.070 0.000 2.076 195 K HA -0.043 4.277 4.320 0.000 0.000 0.204 195 K C 1.453 177.822 176.600 -0.385 0.000 1.051 195 K CA 1.327 57.442 56.287 -0.287 0.000 0.949 195 K CB -0.203 32.032 32.500 -0.441 0.000 0.726 195 K HN 0.249 nan 8.250 nan 0.000 0.443 196 Y N 0.280 120.594 120.300 0.023 0.000 2.471 196 Y HA 0.111 4.661 4.550 0.000 0.000 0.249 196 Y C 2.181 178.101 175.900 0.033 0.000 1.116 196 Y CA -0.376 57.742 58.100 0.030 0.000 1.240 196 Y CB 0.421 38.902 38.460 0.034 0.000 1.251 196 Y HN 0.041 nan 8.280 nan 0.000 0.527 197 Q N 1.001 120.885 119.800 0.141 0.000 2.084 197 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 197 Q C 2.302 178.353 176.000 0.086 0.000 0.978 197 Q CA 1.910 57.774 55.803 0.102 0.000 0.844 197 Q CB -0.066 28.712 28.738 0.067 0.000 0.898 197 Q HN 0.431 nan 8.270 nan 0.000 0.426 198 A N 1.268 124.125 122.820 0.062 0.000 1.908 198 A HA -0.249 4.071 4.320 0.000 0.000 0.218 198 A C 2.050 179.679 177.584 0.076 0.000 1.181 198 A CA 1.807 53.877 52.037 0.055 0.000 0.627 198 A CB -0.677 18.340 19.000 0.030 0.000 0.818 198 A HN 0.462 nan 8.150 nan 0.000 0.445 199 K N -0.115 120.341 120.400 0.093 0.000 2.032 199 K HA -0.179 4.141 4.320 0.000 0.000 0.209 199 K C 2.352 179.035 176.600 0.138 0.000 1.048 199 K CA 1.831 58.191 56.287 0.122 0.000 0.927 199 K CB -0.310 32.296 32.500 0.177 0.000 0.712 199 K HN 0.441 nan 8.250 nan 0.000 0.441 200 S N 0.174 115.965 115.700 0.151 0.000 2.359 200 S HA -0.231 4.239 4.470 0.000 0.000 0.223 200 S C 2.058 176.743 174.600 0.141 0.000 1.039 200 S CA 1.654 59.937 58.200 0.138 0.000 1.042 200 S CB -0.562 62.708 63.200 0.117 0.000 0.915 200 S HN 0.485 nan 8.310 nan 0.000 0.439 201 A N 1.409 124.300 122.820 0.118 0.000 1.892 201 A HA -0.073 4.247 4.320 0.000 0.000 0.218 201 A C 2.242 179.911 177.584 0.141 0.000 1.188 201 A CA 1.884 53.995 52.037 0.124 0.000 0.631 201 A CB -0.980 18.073 19.000 0.089 0.000 0.822 201 A HN 0.666 nan 8.150 nan 0.000 0.447 202 I N -0.365 120.273 120.570 0.113 0.000 2.179 202 I HA -0.251 3.919 4.170 0.000 0.000 0.242 202 I C 2.382 178.566 176.117 0.112 0.000 1.088 202 I CA 1.109 62.469 61.300 0.099 0.000 1.357 202 I CB -0.347 37.700 38.000 0.079 0.000 1.051 202 I HN 0.297 nan 8.210 nan 0.000 0.409 203 L N -0.236 121.064 121.223 0.127 0.000 2.079 203 L HA -0.286 4.054 4.340 0.000 0.000 0.210 203 L C 2.727 179.692 176.870 0.159 0.000 1.081 203 L CA 1.512 56.432 54.840 0.134 0.000 0.752 203 L CB -0.952 41.191 42.059 0.140 0.000 0.896 203 L HN 0.445 nan 8.230 nan 0.000 0.433 204 H N 0.222 119.347 119.070 0.092 0.000 2.403 204 H HA -0.075 4.481 4.556 0.000 0.000 0.298 204 H C 2.390 177.773 175.328 0.091 0.000 1.059 204 H CA 1.235 57.339 56.048 0.093 0.000 1.363 204 H CB 0.314 30.127 29.762 0.084 0.000 1.410 204 H HN 0.265 nan 8.280 nan 0.000 0.528 205 I N 0.846 121.475 120.570 0.098 0.000 2.264 205 I HA -0.273 3.897 4.170 0.000 0.000 0.248 205 I C 2.434 178.555 176.117 0.007 0.000 1.111 205 I CA 1.359 62.682 61.300 0.039 0.000 1.382 205 I CB -0.005 38.036 38.000 0.069 0.000 1.060 205 I HN 0.178 nan 8.210 nan 0.000 0.418 206 K N 0.136 120.565 120.400 0.048 0.000 2.044 206 K HA -0.182 4.138 4.320 0.000 0.000 0.204 206 K C 2.016 178.711 176.600 0.159 0.000 1.049 206 K CA 1.130 57.474 56.287 0.096 0.000 0.945 206 K CB -0.085 32.483 32.500 0.113 0.000 0.724 206 K HN 0.185 nan 8.250 nan 0.000 0.440 207 E N 0.373 120.626 120.200 0.088 0.000 2.209 207 E HA -0.153 4.197 4.350 0.000 0.000 0.196 207 E C 1.167 177.824 176.600 0.095 0.000 0.993 207 E CA 1.396 57.856 56.400 0.100 0.000 0.819 207 E CB 0.133 29.849 29.700 0.025 0.000 0.745 207 E HN 0.123 nan 8.360 nan 0.000 0.477 208 T N 0.629 115.140 114.554 -0.072 0.000 3.023 208 T HA -0.023 4.327 4.350 0.000 0.000 0.266 208 T C 1.243 175.937 174.700 -0.011 0.000 1.093 208 T CA 0.556 62.595 62.100 -0.102 0.000 1.129 208 T CB 0.052 68.793 68.868 -0.212 0.000 0.899 208 T HN 0.062 nan 8.240 nan 0.000 0.491 209 K N 1.000 121.393 120.400 -0.012 0.000 2.515 209 K HA 0.021 4.341 4.320 0.000 0.000 0.196 209 K C 0.536 176.957 176.600 -0.298 0.000 1.038 209 K CA 0.807 56.995 56.287 -0.166 0.000 0.967 209 K CB -0.356 31.987 32.500 -0.262 0.000 0.780 209 K HN 0.566 nan 8.250 nan 0.000 0.483 210 Y N -0.409 119.898 120.300 0.012 0.000 2.467 210 Y HA 0.132 4.682 4.550 0.000 0.000 0.250 210 Y C 0.591 176.536 175.900 0.075 0.000 1.155 210 Y CA -0.576 57.554 58.100 0.050 0.000 1.249 210 Y CB 0.633 39.127 38.460 0.056 0.000 1.146 210 Y HN -0.342 nan 8.280 nan 0.000 0.524 211 V N 1.957 121.956 119.914 0.141 0.000 2.585 211 V HA 0.083 4.203 4.120 0.000 0.000 0.296 211 V C -0.083 176.076 176.094 0.108 0.000 1.035 211 V CA -0.274 62.096 62.300 0.117 0.000 1.084 211 V CB 1.259 33.116 31.823 0.056 0.000 0.953 211 V HN -0.002 nan 8.190 nan 0.000 0.483 212 V N 5.444 125.447 119.914 0.149 0.000 2.447 212 V HA 0.410 4.530 4.120 0.000 0.000 0.292 212 V C 0.254 176.392 176.094 0.073 0.000 1.021 212 V CA -0.268 62.089 62.300 0.095 0.000 0.850 212 V CB 1.921 33.794 31.823 0.084 0.000 1.005 212 V HN 0.967 nan 8.190 nan 0.000 0.426 213 T N 5.684 120.258 114.554 0.033 0.000 2.849 213 T HA 0.320 4.670 4.350 0.000 0.000 0.289 213 T C 1.437 176.144 174.700 0.012 0.000 1.010 213 T CA 1.422 63.530 62.100 0.014 0.000 1.161 213 T CB 0.399 69.266 68.868 -0.002 0.000 0.989 213 T HN 2.060 nan 8.240 nan 0.000 0.523 214 G N 2.818 111.625 108.800 0.012 0.000 2.205 214 G HA2 -0.334 3.626 3.960 0.000 0.000 0.269 214 G HA3 -0.334 3.626 3.960 0.000 0.000 0.269 214 G C 0.215 175.122 174.900 0.012 0.000 0.977 214 G CA 0.917 46.022 45.100 0.008 0.000 0.652 214 G HN 0.828 nan 8.290 nan 0.000 0.539 215 K N 0.618 121.033 120.400 0.025 0.000 2.270 215 K HA 0.316 4.636 4.320 0.000 0.000 0.276 215 K C 0.045 176.673 176.600 0.047 0.000 1.023 215 K CA -0.590 55.690 56.287 -0.011 0.000 0.955 215 K CB 0.158 32.611 32.500 -0.079 0.000 0.975 215 K HN 0.185 nan 8.250 nan 0.000 0.471 216 N N 4.069 122.768 118.700 -0.002 0.000 2.524 216 N HA 0.261 5.001 4.740 0.000 0.000 0.283 216 N C -2.651 172.943 175.510 0.139 0.000 1.142 216 N CA -2.069 51.015 53.050 0.057 0.000 0.984 216 N CB 0.862 39.359 38.487 0.016 0.000 1.155 216 N HN 0.370 nan 8.380 nan 0.000 0.467 217 P HA 0.003 nan 4.420 nan 0.000 0.259 217 P C -0.301 177.136 177.300 0.227 0.000 1.211 217 P CA 0.131 63.414 63.100 0.306 0.000 0.810 217 P CB 0.242 32.024 31.700 0.137 0.000 0.815 218 Q N 2.076 122.086 119.800 0.350 0.000 2.392 218 Q HA 0.050 4.390 4.340 0.000 0.000 0.262 218 Q C 0.566 176.640 176.000 0.123 0.000 1.003 218 Q CA 0.111 56.012 55.803 0.164 0.000 0.888 218 Q CB 0.683 29.507 28.738 0.144 0.000 1.260 218 Q HN 0.435 nan 8.270 nan 0.000 0.435 219 E N 1.255 121.490 120.200 0.059 0.000 2.435 219 E HA 0.189 4.539 4.350 0.000 0.000 0.256 219 E C -0.994 175.621 176.600 0.025 0.000 1.245 219 E CA 0.112 56.532 56.400 0.032 0.000 0.989 219 E CB 0.491 30.201 29.700 0.017 0.000 0.983 219 E HN 0.428 nan 8.360 nan 0.000 0.480 220 L N 2.169 123.392 121.223 -0.001 0.000 2.482 220 L HA 0.363 4.703 4.340 0.000 0.000 0.269 220 L C -0.776 176.081 176.870 -0.022 0.000 0.967 220 L CA -0.661 54.166 54.840 -0.021 0.000 0.851 220 L CB 1.764 43.790 42.059 -0.055 0.000 1.242 220 L HN 0.528 nan 8.230 nan 0.000 0.404 221 R N 3.487 123.976 120.500 -0.019 0.000 2.198 221 R HA 0.592 4.932 4.340 0.000 0.000 0.339 221 R C -0.881 175.411 176.300 -0.013 0.000 1.020 221 R CA -0.386 55.709 56.100 -0.008 0.000 0.864 221 R CB 1.001 31.301 30.300 0.001 0.000 1.105 221 R HN 0.396 nan 8.270 nan 0.000 0.463 222 V N 0.000 119.917 119.914 0.004 0.000 2.409 222 V HA 0.000 4.120 4.120 0.000 0.000 0.244 222 V CA 0.000 62.322 62.300 0.037 0.000 1.235 222 V CB 0.000 31.873 31.823 0.083 0.000 1.184 222 V HN 0.000 nan 8.190 nan 0.000 0.556