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 1eex_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 NPQELRVA 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 0.000 175.053 174.900 0.254 0.000 0.946 46 G CA 0.000 45.186 45.100 0.143 0.000 0.502 47 F N -1.444 118.506 119.950 0.001 0.000 3.087 47 F HA 0.623 5.150 4.527 0.000 0.000 0.371 47 F C -0.881 174.935 175.800 0.028 0.000 1.144 47 F CA -0.522 57.485 58.000 0.013 0.000 1.030 47 F CB 0.622 39.630 39.000 0.014 0.000 1.366 47 F HN 0.240 nan 8.300 nan 0.000 0.522 48 L N 2.148 123.199 121.223 -0.286 0.000 2.381 48 L HA 0.609 4.949 4.340 0.000 0.000 0.274 48 L C -0.851 175.930 176.870 -0.147 0.000 0.988 48 L CA -0.641 53.969 54.840 -0.383 0.000 0.824 48 L CB 2.269 43.991 42.059 -0.562 0.000 1.263 48 L HN 0.012 nan 8.230 nan 0.000 0.410 49 T N 1.277 115.763 114.554 -0.114 0.000 2.892 49 T HA 0.224 4.574 4.350 0.000 0.000 0.311 49 T C -0.481 174.197 174.700 -0.036 0.000 1.033 49 T CA -0.575 61.494 62.100 -0.051 0.000 0.991 49 T CB 1.102 69.950 68.868 -0.033 0.000 0.981 49 T HN 0.617 nan 8.240 nan 0.000 0.457 50 E N 2.269 122.463 120.200 -0.009 0.000 2.366 50 E HA 0.247 4.597 4.350 0.000 0.000 0.266 50 E C 0.345 176.950 176.600 0.008 0.000 1.015 50 E CA -0.648 55.760 56.400 0.014 0.000 0.906 50 E CB 0.483 30.218 29.700 0.059 0.000 0.979 50 E HN 0.342 nan 8.360 nan 0.000 0.443 51 V N 1.791 121.707 119.914 0.004 0.000 2.611 51 V HA 0.690 4.810 4.120 0.000 0.000 0.286 51 V C 0.580 176.678 176.094 0.007 0.000 1.118 51 V CA 0.061 62.362 62.300 0.002 0.000 1.334 51 V CB -0.600 31.220 31.823 -0.006 0.000 1.555 51 V HN 1.102 nan 8.190 nan 0.000 0.594 52 G N 1.035 109.843 108.800 0.013 0.000 2.746 52 G HA2 -0.175 3.785 3.960 0.000 0.000 0.685 52 G HA3 -0.175 3.785 3.960 0.000 0.000 0.685 52 G C -0.447 174.467 174.900 0.023 0.000 1.350 52 G CA -0.206 44.902 45.100 0.013 0.000 0.837 52 G HN 0.847 nan 8.290 nan 0.000 0.564 53 E N 0.181 120.392 120.200 0.017 0.000 2.465 53 E HA 0.402 4.752 4.350 0.000 0.000 0.260 53 E C 1.107 177.722 176.600 0.026 0.000 0.980 53 E CA 0.417 56.833 56.400 0.027 0.000 0.927 53 E CB 0.444 30.151 29.700 0.012 0.000 0.934 53 E HN 1.128 nan 8.360 nan 0.000 0.459 54 A N 4.264 127.106 122.820 0.036 0.000 2.488 54 A HA 0.155 4.475 4.320 0.000 0.000 0.249 54 A C 0.139 177.733 177.584 0.016 0.000 1.083 54 A CA -0.148 51.903 52.037 0.023 0.000 0.768 54 A CB 0.476 19.489 19.000 0.022 0.000 1.017 54 A HN 0.442 nan 8.150 nan 0.000 0.496 55 R N 1.723 122.228 120.500 0.009 0.000 2.486 55 R HA 0.231 4.571 4.340 0.000 0.000 0.286 55 R C 0.179 176.483 176.300 0.006 0.000 0.999 55 R CA -0.592 55.513 56.100 0.007 0.000 0.993 55 R CB 0.456 30.758 30.300 0.005 0.000 1.084 55 R HN 0.846 nan 8.270 nan 0.000 0.487 56 Q N 0.861 120.665 119.800 0.006 0.000 2.342 56 Q HA 0.012 4.352 4.340 0.000 0.000 0.330 56 Q C -0.014 175.988 176.000 0.004 0.000 1.117 56 Q CA 1.357 57.163 55.803 0.005 0.000 1.010 56 Q CB 0.365 29.105 28.738 0.005 0.000 1.204 56 Q HN 0.843 nan 8.270 nan 0.000 0.400 57 G N 1.003 109.805 108.800 0.004 0.000 2.634 57 G HA2 0.233 4.193 3.960 0.000 0.000 0.255 57 G HA3 0.233 4.193 3.960 0.000 0.000 0.255 57 G C 0.741 175.644 174.900 0.004 0.000 1.205 57 G CA 0.378 45.480 45.100 0.004 0.000 0.884 57 G HN 0.738 nan 8.290 nan 0.000 0.549 58 T N -2.852 111.705 114.554 0.004 0.000 3.280 58 T HA 0.161 4.511 4.350 0.000 0.000 0.256 58 T C 0.898 175.601 174.700 0.006 0.000 0.995 58 T CA 0.204 62.306 62.100 0.005 0.000 1.144 58 T CB -0.126 68.744 68.868 0.004 0.000 1.140 58 T HN 0.646 nan 8.240 nan 0.000 0.423 59 Q N 2.123 121.926 119.800 0.006 0.000 2.261 59 Q HA 0.248 4.588 4.340 0.000 0.000 0.252 59 Q C -0.381 175.625 176.000 0.010 0.000 0.915 59 Q CA -0.580 55.227 55.803 0.007 0.000 0.915 59 Q CB 1.232 29.974 28.738 0.006 0.000 1.204 59 Q HN 0.419 nan 8.270 nan 0.000 0.421 60 Q N 2.069 121.876 119.800 0.011 0.000 2.239 60 Q HA 0.055 4.395 4.340 0.000 0.000 0.219 60 Q C -0.573 175.438 176.000 0.019 0.000 0.901 60 Q CA 0.183 55.995 55.803 0.015 0.000 0.949 60 Q CB -0.165 28.582 28.738 0.016 0.000 1.038 60 Q HN 0.745 nan 8.270 nan 0.000 0.458 61 D N -0.263 120.146 120.400 0.015 0.000 2.952 61 D HA 0.049 4.689 4.640 0.000 0.000 0.373 61 D C -0.404 175.904 176.300 0.014 0.000 1.360 61 D CA -0.291 53.718 54.000 0.016 0.000 0.788 61 D CB 0.267 41.075 40.800 0.012 0.000 1.192 61 D HN 0.146 nan 8.370 nan 0.000 0.462 62 E N 0.278 120.487 120.200 0.015 0.000 2.314 62 E HA 0.455 4.805 4.350 0.000 0.000 0.272 62 E C -1.740 174.870 176.600 0.016 0.000 0.884 62 E CA -0.854 55.553 56.400 0.012 0.000 0.753 62 E CB 2.422 32.126 29.700 0.007 0.000 1.213 62 E HN -0.076 nan 8.360 nan 0.000 0.432 63 V N 4.924 124.847 119.914 0.015 0.000 2.417 63 V HA 0.406 4.526 4.120 0.000 0.000 0.291 63 V C 0.308 176.404 176.094 0.003 0.000 1.024 63 V CA -0.707 61.605 62.300 0.019 0.000 0.861 63 V CB 1.340 33.181 31.823 0.030 0.000 0.985 63 V HN 0.658 nan 8.190 nan 0.000 0.436 64 I N 5.287 125.857 120.570 -0.001 0.000 2.396 64 I HA 0.384 4.554 4.170 0.000 0.000 0.292 64 I C -0.227 175.869 176.117 -0.034 0.000 0.999 64 I CA -0.221 61.067 61.300 -0.021 0.000 1.310 64 I CB 1.439 39.425 38.000 -0.022 0.000 1.404 64 I HN 0.453 nan 8.210 nan 0.000 0.496 65 I N 6.375 126.906 120.570 -0.064 0.000 2.291 65 I HA 0.328 4.498 4.170 0.000 0.000 0.290 65 I C 0.327 176.356 176.117 -0.148 0.000 1.050 65 I CA -0.203 61.033 61.300 -0.106 0.000 1.245 65 I CB 0.997 38.916 38.000 -0.135 0.000 1.405 65 I HN 0.571 nan 8.210 nan 0.000 0.478 66 A N 6.765 129.503 122.820 -0.136 0.000 2.289 66 A HA 0.637 4.957 4.320 0.000 0.000 0.298 66 A C -0.431 177.011 177.584 -0.236 0.000 1.208 66 A CA -0.356 51.588 52.037 -0.155 0.000 0.845 66 A CB 0.874 19.815 19.000 -0.097 0.000 1.125 66 A HN 0.474 nan 8.150 nan 0.000 0.517 67 V N 2.783 122.519 119.914 -0.295 0.000 2.513 67 V HA 0.600 4.720 4.120 0.000 0.000 0.299 67 V C 1.133 177.071 176.094 -0.259 0.000 1.035 67 V CA 0.044 62.090 62.300 -0.423 0.000 0.889 67 V CB 1.794 33.276 31.823 -0.568 0.000 0.988 67 V HN 1.209 nan 8.190 nan 0.000 0.440 68 G N 5.362 114.066 108.800 -0.161 0.000 2.664 68 G HA2 0.211 4.171 3.960 0.000 0.000 0.242 68 G HA3 0.211 4.171 3.960 0.000 0.000 0.242 68 G C -1.388 173.450 174.900 -0.102 0.000 1.225 68 G CA -0.585 44.474 45.100 -0.068 0.000 0.849 68 G HN 0.619 nan 8.290 nan 0.000 0.581 69 P HA 0.030 nan 4.420 nan 0.000 0.239 69 P C 0.761 178.009 177.300 -0.086 0.000 1.184 69 P CA 1.273 64.269 63.100 -0.173 0.000 0.760 69 P CB 0.471 32.155 31.700 -0.026 0.000 0.884 70 A N -1.524 121.274 122.820 -0.037 0.000 2.508 70 A HA 0.224 4.543 4.320 0.000 0.000 0.250 70 A C 0.374 177.968 177.584 0.016 0.000 1.208 70 A CA -0.442 51.515 52.037 -0.133 0.000 0.960 70 A CB -0.684 18.244 19.000 -0.120 0.000 1.099 70 A HN 0.085 nan 8.150 nan 0.000 0.542 71 F N 1.829 121.732 119.950 -0.079 0.000 2.590 71 F HA 0.364 4.891 4.527 0.000 0.000 0.389 71 F C 1.466 177.315 175.800 0.082 0.000 1.049 71 F CA 1.526 59.479 58.000 -0.079 0.000 1.199 71 F CB 0.280 39.139 39.000 -0.236 0.000 1.058 71 F HN 0.459 nan 8.300 nan 0.000 0.556 72 G N 4.808 113.658 108.800 0.083 0.000 2.184 72 G HA2 -0.306 3.654 3.960 0.000 0.000 0.264 72 G HA3 -0.306 3.654 3.960 0.000 0.000 0.264 72 G C 0.562 175.549 174.900 0.144 0.000 0.975 72 G CA 0.655 45.927 45.100 0.287 0.000 0.642 72 G HN 0.662 nan 8.290 nan 0.000 0.536 73 L N -0.995 120.251 121.223 0.037 0.000 3.058 73 L HA 0.592 4.932 4.340 0.000 0.000 0.179 73 L C 2.948 179.767 176.870 -0.085 0.000 1.400 73 L CA 0.586 55.401 54.840 -0.043 0.000 1.241 73 L CB -1.141 40.851 42.059 -0.112 0.000 1.515 73 L HN 0.115 nan 8.230 nan 0.000 0.724 74 A N -0.681 122.031 122.820 -0.180 0.000 2.015 74 A HA -0.060 4.260 4.320 0.000 0.000 0.219 74 A C 0.945 178.500 177.584 -0.048 0.000 1.163 74 A CA 1.093 53.054 52.037 -0.126 0.000 0.646 74 A CB -0.338 18.534 19.000 -0.212 0.000 0.806 74 A HN 0.561 nan 8.150 nan 0.000 0.448 75 Q N -1.374 118.401 119.800 -0.041 0.000 2.340 75 Q HA 0.433 4.773 4.340 0.000 0.000 0.268 75 Q C 0.257 176.159 176.000 -0.163 0.000 1.031 75 Q CA 0.233 56.010 55.803 -0.044 0.000 0.804 75 Q CB 1.846 30.629 28.738 0.074 0.000 1.286 75 Q HN 0.405 nan 8.270 nan 0.000 0.448 76 T N -2.830 111.451 114.554 -0.455 0.000 2.954 76 T HA 0.238 4.588 4.350 0.000 0.000 0.252 76 T C 0.593 174.499 174.700 -1.323 0.000 0.983 76 T CA 0.207 61.859 62.100 -0.747 0.000 0.941 76 T CB 0.285 68.931 68.868 -0.371 0.000 1.141 76 T HN 0.396 nan 8.240 nan 0.000 0.500 77 V N 1.067 120.411 119.914 -0.949 0.000 3.113 77 V HA 0.811 4.931 4.120 0.000 0.000 0.316 77 V C -0.632 175.268 176.094 -0.324 0.000 1.125 77 V CA -1.331 60.605 62.300 -0.607 0.000 1.026 77 V CB 1.755 33.408 31.823 -0.283 0.000 1.080 77 V HN 0.478 nan 8.190 nan 0.000 0.444 78 N N 0.945 119.610 118.700 -0.059 0.000 2.476 78 N HA 0.267 5.007 4.740 0.000 0.000 0.287 78 N C 0.869 176.401 175.510 0.036 0.000 1.262 78 N CA -0.136 52.978 53.050 0.107 0.000 0.980 78 N CB 0.911 39.513 38.487 0.192 0.000 1.163 78 N HN 0.883 nan 8.380 nan 0.000 0.592 79 I N -0.495 120.099 120.570 0.039 0.000 2.399 79 I HA -0.225 3.945 4.170 0.000 0.000 0.254 79 I C 0.934 177.010 176.117 -0.069 0.000 1.146 79 I CA 1.353 62.644 61.300 -0.014 0.000 1.412 79 I CB 0.106 38.069 38.000 -0.062 0.000 1.076 79 I HN 0.480 nan 8.210 nan 0.000 0.432 80 V N -1.903 117.958 119.914 -0.088 0.000 3.271 80 V HA 0.593 4.713 4.120 0.000 0.000 0.327 80 V C 1.202 177.284 176.094 -0.020 0.000 1.389 80 V CA 0.216 62.472 62.300 -0.073 0.000 1.156 80 V CB -0.515 31.234 31.823 -0.123 0.000 1.103 80 V HN 0.496 nan 8.190 nan 0.000 0.453 81 G N 0.998 109.784 108.800 -0.024 0.000 2.194 81 G HA2 -0.217 3.743 3.960 0.000 0.000 0.236 81 G HA3 -0.217 3.743 3.960 0.000 0.000 0.236 81 G C 0.050 174.922 174.900 -0.046 0.000 0.987 81 G CA -0.004 45.073 45.100 -0.038 0.000 0.635 81 G HN 0.560 nan 8.290 nan 0.000 0.520 82 I N 3.064 123.626 120.570 -0.014 0.000 2.587 82 I HA 0.199 4.369 4.170 0.000 0.000 0.284 82 I C -1.716 174.367 176.117 -0.057 0.000 1.134 82 I CA -1.563 59.737 61.300 -0.001 0.000 1.410 82 I CB 0.593 38.647 38.000 0.090 0.000 1.392 82 I HN -0.051 nan 8.210 nan 0.000 0.545 83 P HA 0.079 nan 4.420 nan 0.000 0.274 83 P C 0.293 177.475 177.300 -0.196 0.000 1.231 83 P CA -0.114 62.849 63.100 -0.229 0.000 0.790 83 P CB 0.488 32.050 31.700 -0.229 0.000 0.951 84 H N 1.941 120.750 119.070 -0.435 0.000 2.353 84 H HA -0.122 4.434 4.556 0.000 0.000 0.300 84 H C 1.464 176.527 175.328 -0.441 0.000 1.090 84 H CA 1.767 57.493 56.048 -0.536 0.000 1.327 84 H CB -0.592 28.559 29.762 -1.019 0.000 1.383 84 H HN 0.474 nan 8.280 nan 0.000 0.508 85 K N 0.123 120.052 120.400 -0.785 0.000 2.063 85 K HA -0.081 4.239 4.320 0.000 0.000 0.208 85 K C 2.413 178.919 176.600 -0.157 0.000 1.048 85 K CA 1.584 57.471 56.287 -0.668 0.000 0.928 85 K CB -0.065 32.014 32.500 -0.702 0.000 0.713 85 K HN 0.034 nan 8.250 nan 0.000 0.442 86 S N 1.042 116.652 115.700 -0.151 0.000 2.368 86 S HA -0.046 4.424 4.470 0.000 0.000 0.224 86 S C 2.002 176.580 174.600 -0.036 0.000 1.029 86 S CA 1.009 59.171 58.200 -0.063 0.000 0.988 86 S CB -0.279 62.888 63.200 -0.055 0.000 0.838 86 S HN 0.187 nan 8.310 nan 0.000 0.462 87 I N 0.914 121.438 120.570 -0.077 0.000 2.179 87 I HA -0.153 4.017 4.170 0.000 0.000 0.242 87 I C 2.164 178.206 176.117 -0.125 0.000 1.088 87 I CA 0.797 61.951 61.300 -0.243 0.000 1.357 87 I CB -0.290 37.429 38.000 -0.467 0.000 1.051 87 I HN 0.231 nan 8.210 nan 0.000 0.409 88 L N 0.779 122.053 121.223 0.084 0.000 2.083 88 L HA -0.188 4.152 4.340 0.000 0.000 0.209 88 L C 2.587 179.501 176.870 0.073 0.000 1.083 88 L CA 1.651 56.568 54.840 0.129 0.000 0.752 88 L CB -1.104 41.186 42.059 0.385 0.000 0.899 88 L HN 0.182 nan 8.230 nan 0.000 0.433 89 R N -0.326 120.220 120.500 0.075 0.000 2.094 89 R HA -0.178 4.162 4.340 0.000 0.000 0.239 89 R C 1.919 178.239 176.300 0.034 0.000 1.137 89 R CA 1.631 57.762 56.100 0.052 0.000 0.943 89 R CB -0.035 30.285 30.300 0.034 0.000 0.850 89 R HN 0.368 nan 8.270 nan 0.000 0.433 90 E N 0.002 120.220 120.200 0.030 0.000 2.158 90 E HA -0.071 4.279 4.350 0.000 0.000 0.191 90 E C 2.109 178.736 176.600 0.044 0.000 0.982 90 E CA 0.636 57.063 56.400 0.045 0.000 0.823 90 E CB -0.124 29.625 29.700 0.082 0.000 0.766 90 E HN 0.180 nan 8.360 nan 0.000 0.468 91 V N 1.469 121.400 119.914 0.028 0.000 2.270 91 V HA -0.225 3.895 4.120 0.000 0.000 0.245 91 V C 2.414 178.517 176.094 0.015 0.000 1.043 91 V CA 1.392 63.706 62.300 0.022 0.000 1.014 91 V CB -0.459 31.353 31.823 -0.017 0.000 0.645 91 V HN 0.155 nan 8.190 nan 0.000 0.447 92 I N 0.632 121.209 120.570 0.012 0.000 2.127 92 I HA -0.278 3.892 4.170 0.000 0.000 0.241 92 I C 2.720 178.846 176.117 0.014 0.000 1.075 92 I CA 1.701 63.008 61.300 0.012 0.000 1.334 92 I CB -0.699 37.312 38.000 0.018 0.000 1.040 92 I HN 0.282 nan 8.210 nan 0.000 0.405 93 A N 0.896 123.727 122.820 0.018 0.000 1.958 93 A HA -0.221 4.099 4.320 0.000 0.000 0.221 93 A C 2.403 179.994 177.584 0.012 0.000 1.178 93 A CA 2.184 54.231 52.037 0.016 0.000 0.642 93 A CB -1.564 17.447 19.000 0.018 0.000 0.816 93 A HN 0.530 nan 8.150 nan 0.000 0.453 94 G N -0.156 108.653 108.800 0.014 0.000 2.421 94 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 94 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 94 G C 1.502 176.405 174.900 0.005 0.000 1.171 94 G CA 1.171 46.276 45.100 0.009 0.000 0.775 94 G HN 0.491 nan 8.290 nan 0.000 0.543 95 I N 0.547 121.123 120.570 0.009 0.000 2.133 95 I HA -0.092 4.078 4.170 0.000 0.000 0.238 95 I C 2.755 178.875 176.117 0.005 0.000 1.074 95 I CA 1.233 62.538 61.300 0.008 0.000 1.342 95 I CB -0.351 37.656 38.000 0.012 0.000 1.053 95 I HN 0.193 nan 8.210 nan 0.000 0.404 96 E N 0.767 120.970 120.200 0.006 0.000 2.086 96 E HA -0.304 4.046 4.350 0.000 0.000 0.200 96 E C 2.035 178.637 176.600 0.003 0.000 1.012 96 E CA 1.702 58.105 56.400 0.005 0.000 0.812 96 E CB -0.419 29.285 29.700 0.006 0.000 0.743 96 E HN 0.563 nan 8.360 nan 0.000 0.453 97 E N 1.045 121.246 120.200 0.002 0.000 2.409 97 E HA -0.206 4.144 4.350 0.000 0.000 0.198 97 E C 1.178 177.775 176.600 -0.004 0.000 1.024 97 E CA 0.901 57.301 56.400 -0.000 0.000 0.861 97 E CB 0.131 29.831 29.700 -0.000 0.000 0.788 97 E HN 0.096 nan 8.360 nan 0.000 0.521 98 E N 0.343 120.540 120.200 -0.005 0.000 2.478 98 E HA 0.102 4.452 4.350 0.000 0.000 0.194 98 E C 0.888 177.484 176.600 -0.005 0.000 1.045 98 E CA 0.710 57.105 56.400 -0.009 0.000 0.868 98 E CB 0.193 29.886 29.700 -0.013 0.000 0.885 98 E HN 0.482 nan 8.360 nan 0.000 0.505 99 G N 1.204 110.003 108.800 -0.002 0.000 2.204 99 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 99 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 99 G C -0.069 174.832 174.900 0.002 0.000 1.062 99 G CA 0.278 45.378 45.100 0.000 0.000 0.798 99 G HN 0.145 nan 8.290 nan 0.000 0.496 100 I N -0.640 119.932 120.570 0.004 0.000 2.646 100 I HA 0.545 4.715 4.170 0.000 0.000 0.299 100 I C 0.288 176.409 176.117 0.006 0.000 1.036 100 I CA -1.299 60.005 61.300 0.007 0.000 1.074 100 I CB 1.817 39.824 38.000 0.011 0.000 1.258 100 I HN 0.032 nan 8.210 nan 0.000 0.430 101 K N 3.182 123.585 120.400 0.006 0.000 2.350 101 K HA 0.616 4.936 4.320 0.000 0.000 0.279 101 K C -0.559 176.042 176.600 0.003 0.000 1.027 101 K CA 0.007 56.296 56.287 0.004 0.000 0.969 101 K CB 0.663 33.165 32.500 0.003 0.000 0.954 101 K HN 0.639 nan 8.250 nan 0.000 0.474 102 A N 3.580 126.399 122.820 -0.001 0.000 2.310 102 A HA 0.465 4.785 4.320 0.000 0.000 0.304 102 A C -0.735 176.841 177.584 -0.014 0.000 1.231 102 A CA -0.673 51.361 52.037 -0.005 0.000 0.799 102 A CB 0.545 19.543 19.000 -0.003 0.000 1.162 102 A HN 0.725 nan 8.150 nan 0.000 0.486 103 R N 2.124 122.612 120.500 -0.019 0.000 2.460 103 R HA 0.714 5.054 4.340 0.000 0.000 0.303 103 R C -1.638 174.634 176.300 -0.046 0.000 0.968 103 R CA -0.268 55.816 56.100 -0.027 0.000 0.889 103 R CB 1.573 31.862 30.300 -0.019 0.000 1.123 103 R HN 0.428 nan 8.270 nan 0.000 0.455 104 V N 6.580 126.458 119.914 -0.060 0.000 2.588 104 V HA 0.467 4.587 4.120 0.000 0.000 0.304 104 V C -0.245 175.793 176.094 -0.093 0.000 1.042 104 V CA -0.724 61.520 62.300 -0.094 0.000 0.877 104 V CB 1.563 33.315 31.823 -0.119 0.000 0.996 104 V HN 0.774 nan 8.190 nan 0.000 0.425 105 I N 1.830 122.335 120.570 -0.107 0.000 2.730 105 I HA 0.791 4.961 4.170 0.000 0.000 0.298 105 I C -0.574 175.452 176.117 -0.151 0.000 1.089 105 I CA -1.109 60.136 61.300 -0.092 0.000 1.041 105 I CB 2.193 40.162 38.000 -0.052 0.000 1.235 105 I HN 0.704 nan 8.210 nan 0.000 0.423 106 R N 4.740 125.142 120.500 -0.163 0.000 2.294 106 R HA 0.601 4.941 4.340 0.000 0.000 0.319 106 R C -1.529 174.459 176.300 -0.520 0.000 0.984 106 R CA -0.227 55.678 56.100 -0.326 0.000 0.861 106 R CB 1.236 31.332 30.300 -0.340 0.000 1.104 106 R HN 0.870 nan 8.270 nan 0.000 0.451 107 C N 4.738 123.748 119.300 -0.482 0.000 2.365 107 C HA 0.462 4.922 4.460 0.000 0.000 0.351 107 C C 0.556 175.241 174.990 -0.507 0.000 1.240 107 C CA -0.402 58.401 59.018 -0.357 0.000 2.062 107 C CB 0.190 27.843 27.740 -0.145 0.000 2.387 107 C HN 1.005 nan 8.230 nan 0.000 0.537 108 F N -0.012 119.955 119.950 0.028 0.000 2.729 108 F HA 0.162 4.689 4.527 -0.000 0.000 0.304 108 F C 1.969 177.785 175.800 0.026 0.000 1.008 108 F CA -0.013 58.007 58.000 0.033 0.000 1.188 108 F CB 0.072 39.087 39.000 0.024 0.000 0.980 108 F HN 0.433 nan 8.300 nan 0.000 0.627 109 K N -0.026 120.493 120.400 0.199 0.000 2.418 109 K HA 0.113 4.433 4.320 0.000 0.000 0.195 109 K C 0.231 176.859 176.600 0.047 0.000 1.035 109 K CA 0.433 56.784 56.287 0.106 0.000 1.003 109 K CB 0.392 32.940 32.500 0.079 0.000 0.793 109 K HN 0.042 nan 8.250 nan 0.000 0.494 110 S N -1.240 114.495 115.700 0.058 0.000 2.543 110 S HA 0.144 4.614 4.470 0.000 0.000 0.274 110 S C 0.004 174.655 174.600 0.084 0.000 1.149 110 S CA -0.704 57.518 58.200 0.037 0.000 0.866 110 S CB 1.304 64.480 63.200 -0.039 0.000 1.111 110 S HN 0.099 nan 8.310 nan 0.000 0.457 111 S N 1.532 117.296 115.700 0.106 0.000 2.575 111 S HA 0.164 4.634 4.470 0.000 0.000 0.215 111 S C 0.355 175.125 174.600 0.282 0.000 0.966 111 S CA -0.146 58.146 58.200 0.154 0.000 0.911 111 S CB -0.246 62.995 63.200 0.070 0.000 0.780 111 S HN 0.761 nan 8.310 nan 0.000 0.514 112 D N 1.651 122.203 120.400 0.253 0.000 2.425 112 D HA 0.030 4.670 4.640 0.000 0.000 0.247 112 D C 1.136 177.565 176.300 0.214 0.000 1.147 112 D CA 0.062 54.212 54.000 0.251 0.000 0.879 112 D CB 1.648 42.628 40.800 0.301 0.000 1.179 112 D HN 0.029 nan 8.370 nan 0.000 0.456 113 V N 4.750 124.752 119.914 0.147 0.000 2.515 113 V HA -0.199 3.921 4.120 0.000 0.000 0.250 113 V C 2.192 178.337 176.094 0.085 0.000 1.058 113 V CA 2.293 64.656 62.300 0.106 0.000 1.064 113 V CB -0.289 31.587 31.823 0.089 0.000 0.675 113 V HN 0.732 nan 8.190 nan 0.000 0.461 114 A N -0.679 122.185 122.820 0.074 0.000 1.873 114 A HA -0.142 4.178 4.320 0.000 0.000 0.215 114 A C 1.970 179.438 177.584 -0.192 0.000 1.186 114 A CA 1.970 53.982 52.037 -0.043 0.000 0.616 114 A CB -0.790 18.126 19.000 -0.140 0.000 0.823 114 A HN 0.536 nan 8.150 nan 0.000 0.442 115 F N -0.293 119.640 119.950 -0.029 0.000 2.186 115 F HA -0.120 4.407 4.527 0.000 0.000 0.299 115 F C 2.530 178.294 175.800 -0.059 0.000 1.090 115 F CA 1.572 59.539 58.000 -0.054 0.000 1.307 115 F CB -0.309 38.683 39.000 -0.014 0.000 1.019 115 F HN 0.177 nan 8.300 nan 0.000 0.489 116 V N -0.791 119.198 119.914 0.126 0.000 2.667 116 V HA -0.070 4.050 4.120 0.000 0.000 0.252 116 V C 2.166 178.248 176.094 -0.020 0.000 1.065 116 V CA 1.593 63.917 62.300 0.040 0.000 1.083 116 V CB -0.931 30.898 31.823 0.010 0.000 0.692 116 V HN 0.178 nan 8.190 nan 0.000 0.468 117 A N 0.250 123.047 122.820 -0.038 0.000 1.898 117 A HA -0.058 4.262 4.320 0.000 0.000 0.216 117 A C 2.371 179.860 177.584 -0.158 0.000 1.181 117 A CA 2.023 54.026 52.037 -0.057 0.000 0.620 117 A CB -0.894 18.127 19.000 0.036 0.000 0.819 117 A HN 0.503 nan 8.150 nan 0.000 0.442 118 V N 0.162 119.887 119.914 -0.315 0.000 2.392 118 V HA -0.284 3.836 4.120 0.000 0.000 0.249 118 V C 2.436 178.451 176.094 -0.133 0.000 1.059 118 V CA 2.271 64.362 62.300 -0.348 0.000 1.051 118 V CB -0.733 30.854 31.823 -0.394 0.000 0.658 118 V HN 0.631 nan 8.190 nan 0.000 0.455 119 E N -0.026 120.139 120.200 -0.058 0.000 2.085 119 E HA -0.196 4.154 4.350 0.000 0.000 0.194 119 E C 2.291 178.878 176.600 -0.021 0.000 0.994 119 E CA 1.314 57.707 56.400 -0.011 0.000 0.801 119 E CB -0.376 29.336 29.700 0.020 0.000 0.743 119 E HN 0.663 nan 8.360 nan 0.000 0.453 120 G N 1.300 110.078 108.800 -0.036 0.000 2.421 120 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 120 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 120 G C 1.225 176.112 174.900 -0.023 0.000 1.143 120 G CA 0.878 45.961 45.100 -0.029 0.000 0.784 120 G HN 0.449 nan 8.290 nan 0.000 0.541 121 N N -0.266 118.413 118.700 -0.035 0.000 2.331 121 N HA -0.087 4.653 4.740 0.000 0.000 0.180 121 N C 2.021 177.523 175.510 -0.013 0.000 1.019 121 N CA 0.113 53.154 53.050 -0.015 0.000 0.881 121 N CB -0.137 38.346 38.487 -0.007 0.000 0.972 121 N HN -0.016 nan 8.380 nan 0.000 0.435 122 R N 1.074 121.561 120.500 -0.021 0.000 2.096 122 R HA 0.024 4.364 4.340 0.000 0.000 0.235 122 R C 2.080 178.379 176.300 -0.002 0.000 1.127 122 R CA 0.827 56.922 56.100 -0.010 0.000 0.968 122 R CB -0.903 29.393 30.300 -0.006 0.000 0.861 122 R HN 0.421 nan 8.270 nan 0.000 0.440 123 L N 0.285 121.507 121.223 -0.002 0.000 2.477 123 L HA 0.160 4.500 4.340 0.000 0.000 0.220 123 L C 0.990 177.860 176.870 0.001 0.000 1.106 123 L CA -0.087 54.754 54.840 0.001 0.000 0.851 123 L CB -0.091 41.969 42.059 0.001 0.000 0.994 123 L HN -0.044 nan 8.230 nan 0.000 0.462 124 S N 0.797 116.497 115.700 0.001 0.000 2.498 124 S HA 0.138 4.608 4.470 0.000 0.000 0.281 124 S C 1.547 176.152 174.600 0.008 0.000 1.265 124 S CA -0.001 58.202 58.200 0.005 0.000 1.071 124 S CB 1.293 64.499 63.200 0.010 0.000 0.894 124 S HN 0.360 nan 8.310 nan 0.000 0.491 125 G N 3.509 112.313 108.800 0.008 0.000 2.485 125 G HA2 -0.233 3.727 3.960 0.000 0.000 0.221 125 G HA3 -0.233 3.727 3.960 0.000 0.000 0.221 125 G C 1.550 176.457 174.900 0.013 0.000 1.115 125 G CA 1.065 46.171 45.100 0.009 0.000 0.751 125 G HN 1.026 nan 8.290 nan 0.000 0.567 126 S N -1.096 114.615 115.700 0.018 0.000 2.501 126 S HA 0.363 4.833 4.470 0.000 0.000 0.220 126 S C 1.972 176.587 174.600 0.025 0.000 0.997 126 S CA 0.968 59.182 58.200 0.025 0.000 0.919 126 S CB 0.069 63.289 63.200 0.034 0.000 0.778 126 S HN 1.552 nan 8.310 nan 0.000 0.523 127 G N 1.139 109.952 108.800 0.021 0.000 2.179 127 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 127 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 127 G C 0.025 174.940 174.900 0.025 0.000 0.977 127 G CA 0.316 45.427 45.100 0.018 0.000 0.641 127 G HN 0.529 nan 8.290 nan 0.000 0.533 128 I N 1.477 122.068 120.570 0.035 0.000 2.392 128 I HA 0.662 4.832 4.170 0.000 0.000 0.295 128 I C 0.587 176.732 176.117 0.046 0.000 0.985 128 I CA -0.080 61.248 61.300 0.046 0.000 1.221 128 I CB 1.458 39.505 38.000 0.079 0.000 1.366 128 I HN 0.449 nan 8.210 nan 0.000 0.467 129 S N 6.629 122.362 115.700 0.055 0.000 2.618 129 S HA 0.771 5.241 4.470 0.000 0.000 0.277 129 S C -1.056 173.581 174.600 0.062 0.000 1.138 129 S CA -0.780 57.446 58.200 0.043 0.000 0.844 129 S CB 2.322 65.535 63.200 0.022 0.000 1.127 129 S HN 0.418 nan 8.310 nan 0.000 0.474 130 I N 1.749 122.340 120.570 0.035 0.000 2.410 130 I HA 0.540 4.710 4.170 0.000 0.000 0.286 130 I C 0.515 176.635 176.117 0.005 0.000 1.009 130 I CA -0.776 60.551 61.300 0.045 0.000 1.111 130 I CB 1.794 39.817 38.000 0.038 0.000 1.262 130 I HN 0.879 nan 8.210 nan 0.000 0.443 131 G N 7.355 116.176 108.800 0.035 0.000 2.348 131 G HA2 0.791 4.751 3.960 0.000 0.000 0.312 131 G HA3 0.791 4.751 3.960 0.000 0.000 0.312 131 G C -0.662 174.236 174.900 -0.003 0.000 1.126 131 G CA -0.409 44.691 45.100 -0.001 0.000 0.865 131 G HN 0.538 nan 8.290 nan 0.000 0.474 132 I N 1.277 121.796 120.570 -0.084 0.000 2.534 132 I HA 0.261 4.431 4.170 0.000 0.000 0.288 132 I C -0.283 175.795 176.117 -0.066 0.000 1.077 132 I CA -0.734 60.515 61.300 -0.085 0.000 1.051 132 I CB 2.222 40.077 38.000 -0.242 0.000 1.234 132 I HN 0.378 nan 8.210 nan 0.000 0.425 133 Q N 2.787 122.629 119.800 0.070 0.000 2.260 133 Q HA 0.347 4.687 4.340 0.000 0.000 0.238 133 Q C 0.866 177.004 176.000 0.230 0.000 0.948 133 Q CA -0.547 55.343 55.803 0.145 0.000 0.895 133 Q CB 1.827 30.673 28.738 0.181 0.000 1.218 133 Q HN 0.655 nan 8.270 nan 0.000 0.470 134 S N 1.290 117.148 115.700 0.263 0.000 2.365 134 S HA -0.215 4.255 4.470 0.000 0.000 0.225 134 S C 1.546 176.342 174.600 0.327 0.000 1.039 134 S CA 1.858 60.239 58.200 0.302 0.000 1.033 134 S CB -0.157 63.223 63.200 0.300 0.000 0.887 134 S HN 0.607 nan 8.310 nan 0.000 0.447 135 K N 0.635 121.180 120.400 0.241 0.000 2.360 135 K HA 0.053 4.373 4.320 0.000 0.000 0.201 135 K C 1.412 178.128 176.600 0.194 0.000 1.046 135 K CA 1.244 57.646 56.287 0.192 0.000 0.945 135 K CB -0.272 32.323 32.500 0.158 0.000 0.750 135 K HN 0.458 nan 8.250 nan 0.000 0.464 136 G N 0.306 109.243 108.800 0.228 0.000 2.336 136 G HA2 -0.202 3.758 3.960 0.000 0.000 0.194 136 G HA3 -0.202 3.758 3.960 0.000 0.000 0.194 136 G C 0.134 175.186 174.900 0.253 0.000 0.999 136 G CA -0.058 45.205 45.100 0.271 0.000 0.669 136 G HN 0.305 nan 8.290 nan 0.000 0.482 137 T N 2.286 116.947 114.554 0.179 0.000 2.933 137 T HA 0.464 4.814 4.350 0.000 0.000 0.306 137 T C 0.192 175.000 174.700 0.181 0.000 1.045 137 T CA 1.353 63.548 62.100 0.158 0.000 1.143 137 T CB 1.195 70.131 68.868 0.112 0.000 1.003 137 T HN 0.342 nan 8.240 nan 0.000 0.540 138 T N 2.188 116.874 114.554 0.221 0.000 2.909 138 T HA 0.620 4.970 4.350 0.000 0.000 0.299 138 T C -1.167 173.708 174.700 0.292 0.000 1.073 138 T CA -0.578 61.663 62.100 0.235 0.000 0.999 138 T CB 2.040 71.056 68.868 0.246 0.000 1.098 138 T HN 0.488 nan 8.240 nan 0.000 0.477 139 V N 3.385 123.427 119.914 0.213 0.000 2.808 139 V HA 0.592 4.712 4.120 0.000 0.000 0.308 139 V C -1.401 174.788 176.094 0.158 0.000 1.099 139 V CA -0.978 61.431 62.300 0.183 0.000 0.920 139 V CB 1.709 33.601 31.823 0.114 0.000 1.014 139 V HN 0.858 nan 8.190 nan 0.000 0.425 140 I N 7.012 127.662 120.570 0.134 0.000 2.297 140 I HA 0.428 4.598 4.170 0.000 0.000 0.291 140 I C 0.152 176.245 176.117 -0.039 0.000 1.033 140 I CA -0.358 60.994 61.300 0.088 0.000 1.253 140 I CB 0.418 38.503 38.000 0.143 0.000 1.396 140 I HN 0.652 nan 8.210 nan 0.000 0.476 141 H N 5.530 124.576 119.070 -0.040 0.000 2.748 141 H HA 0.579 5.135 4.556 0.000 0.000 0.315 141 H C -0.908 174.366 175.328 -0.090 0.000 1.429 141 H CA -0.481 55.519 56.048 -0.080 0.000 1.444 141 H CB 2.259 31.977 29.762 -0.073 0.000 1.827 141 H HN 0.566 nan 8.280 nan 0.000 0.754 142 Q N 0.851 120.759 119.800 0.181 0.000 2.468 142 Q HA 0.142 4.482 4.340 0.000 0.000 0.263 142 Q C -1.505 174.554 176.000 0.098 0.000 0.979 142 Q CA -0.687 55.157 55.803 0.068 0.000 0.932 142 Q CB 1.469 30.175 28.738 -0.054 0.000 1.462 142 Q HN 0.549 nan 8.270 nan 0.000 0.403 143 Q N 1.257 121.082 119.800 0.042 0.000 2.304 143 Q HA 0.202 4.542 4.340 0.000 0.000 0.301 143 Q C 0.672 176.681 176.000 0.016 0.000 1.063 143 Q CA 2.276 58.091 55.803 0.020 0.000 0.947 143 Q CB 0.694 29.437 28.738 0.007 0.000 1.201 143 Q HN 1.053 nan 8.270 nan 0.000 0.389 144 G N 1.483 110.290 108.800 0.011 0.000 2.238 144 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 144 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 144 G C -0.418 174.485 174.900 0.005 0.000 0.996 144 G CA -0.440 44.662 45.100 0.004 0.000 0.632 144 G HN 0.408 nan 8.290 nan 0.000 0.503 145 L N 3.230 124.469 121.223 0.027 0.000 2.312 145 L HA 0.559 4.899 4.340 0.000 0.000 0.281 145 L C -1.387 175.521 176.870 0.064 0.000 1.070 145 L CA -2.447 52.415 54.840 0.037 0.000 0.805 145 L CB 0.611 42.688 42.059 0.030 0.000 1.174 145 L HN 0.024 nan 8.230 nan 0.000 0.434 146 P HA 0.152 nan 4.420 nan 0.000 0.269 146 P C -2.269 175.032 177.300 0.002 0.000 1.215 146 P CA -1.270 61.828 63.100 -0.004 0.000 0.780 146 P CB 0.112 31.805 31.700 -0.012 0.000 0.898 147 P HA -0.076 nan 4.420 nan 0.000 0.217 147 P C 0.954 178.168 177.300 -0.145 0.000 1.148 147 P CA 1.498 64.378 63.100 -0.365 0.000 0.828 147 P CB -0.031 31.126 31.700 -0.905 0.000 0.783 148 L N -2.167 118.994 121.223 -0.104 0.000 2.728 148 L HA 0.187 4.527 4.340 0.000 0.000 0.235 148 L C 0.606 177.451 176.870 -0.043 0.000 1.197 148 L CA -0.038 54.769 54.840 -0.056 0.000 0.992 148 L CB -0.137 41.901 42.059 -0.035 0.000 1.263 148 L HN -0.139 nan 8.230 nan 0.000 0.484 149 S N 0.693 116.368 115.700 -0.041 0.000 2.681 149 S HA 0.638 5.108 4.470 0.000 0.000 0.299 149 S C -0.379 174.018 174.600 -0.339 0.000 1.113 149 S CA -0.647 57.478 58.200 -0.125 0.000 1.013 149 S CB 1.761 64.903 63.200 -0.096 0.000 1.076 149 S HN 0.497 nan 8.310 nan 0.000 0.534 150 N N -0.295 118.167 118.700 -0.397 0.000 3.261 150 N HA 0.221 4.961 4.740 0.000 0.000 0.248 150 N C -0.171 175.095 175.510 -0.406 0.000 1.498 150 N CA -0.746 51.925 53.050 -0.631 0.000 0.884 150 N CB 0.454 38.609 38.487 -0.553 0.000 1.428 150 N HN 0.342 nan 8.380 nan 0.000 0.517 151 L N -0.340 120.637 121.223 -0.412 0.000 2.084 151 L HA 0.205 4.545 4.340 0.000 0.000 0.202 151 L C 0.266 176.983 176.870 -0.256 0.000 1.074 151 L CA 1.195 55.799 54.840 -0.393 0.000 0.757 151 L CB -0.213 41.449 42.059 -0.661 0.000 0.918 151 L HN 0.559 nan 8.230 nan 0.000 0.444 152 E N -0.254 119.826 120.200 -0.199 0.000 2.343 152 E HA 0.473 4.823 4.350 0.000 0.000 0.278 152 E C -1.700 174.727 176.600 -0.288 0.000 0.910 152 E CA -0.676 55.591 56.400 -0.221 0.000 0.757 152 E CB 3.082 32.721 29.700 -0.101 0.000 1.218 152 E HN -0.174 nan 8.360 nan 0.000 0.435 153 L N 2.360 123.285 121.223 -0.497 0.000 2.346 153 L HA 0.565 4.905 4.340 0.000 0.000 0.274 153 L C -1.719 174.703 176.870 -0.746 0.000 1.007 153 L CA -0.432 54.171 54.840 -0.395 0.000 0.818 153 L CB 0.918 42.838 42.059 -0.230 0.000 1.284 153 L HN 0.503 nan 8.230 nan 0.000 0.424 154 F N 6.075 126.020 119.950 -0.009 0.000 2.453 154 F HA 0.442 4.969 4.527 0.000 0.000 0.358 154 F C -1.678 174.117 175.800 -0.009 0.000 1.129 154 F CA -1.086 56.903 58.000 -0.018 0.000 1.200 154 F CB 1.024 40.004 39.000 -0.032 0.000 1.431 154 F HN 0.429 nan 8.300 nan 0.000 0.503 155 P HA 0.028 nan 4.420 nan 0.000 0.257 155 P C -0.433 176.894 177.300 0.044 0.000 1.281 155 P CA 0.398 63.519 63.100 0.035 0.000 0.826 155 P CB 0.494 32.187 31.700 -0.012 0.000 1.237 156 Q N -0.284 119.551 119.800 0.059 0.000 2.798 156 Q HA 0.479 4.819 4.340 0.000 0.000 0.250 156 Q C 0.971 176.988 176.000 0.029 0.000 1.006 156 Q CA -0.438 55.392 55.803 0.044 0.000 0.759 156 Q CB 1.389 30.151 28.738 0.040 0.000 1.201 156 Q HN -0.058 nan 8.270 nan 0.000 0.486 157 A N 2.804 125.641 122.820 0.028 0.000 1.917 157 A HA -0.142 4.178 4.320 0.000 0.000 0.219 157 A C -0.641 176.902 177.584 -0.069 0.000 1.182 157 A CA 1.552 53.597 52.037 0.013 0.000 0.633 157 A CB -1.089 17.940 19.000 0.048 0.000 0.819 157 A HN 0.474 nan 8.150 nan 0.000 0.448 158 P HA -0.093 nan 4.420 nan 0.000 0.223 158 P C 0.954 178.164 177.300 -0.149 0.000 1.144 158 P CA 0.796 63.715 63.100 -0.300 0.000 0.783 158 P CB -0.092 31.256 31.700 -0.587 0.000 0.771 159 L N -2.411 118.766 121.223 -0.077 0.000 2.567 159 L HA 0.096 4.436 4.340 0.000 0.000 0.225 159 L C 1.007 177.828 176.870 -0.082 0.000 1.119 159 L CA -0.142 54.670 54.840 -0.046 0.000 0.871 159 L CB -0.379 41.676 42.059 -0.006 0.000 1.036 159 L HN -0.035 nan 8.230 nan 0.000 0.459 160 L N 0.508 121.652 121.223 -0.132 0.000 2.439 160 L HA 0.203 4.543 4.340 0.000 0.000 0.269 160 L C 0.642 177.375 176.870 -0.229 0.000 1.179 160 L CA 0.100 54.774 54.840 -0.276 0.000 0.828 160 L CB 0.894 42.663 42.059 -0.483 0.000 1.106 160 L HN 0.156 nan 8.230 nan 0.000 0.467 161 T N -1.510 112.885 114.554 -0.265 0.000 2.887 161 T HA 0.424 4.774 4.350 0.000 0.000 0.292 161 T C 1.008 175.667 174.700 -0.067 0.000 1.087 161 T CA -0.937 61.097 62.100 -0.111 0.000 1.009 161 T CB 1.194 70.025 68.868 -0.061 0.000 1.203 161 T HN 0.424 nan 8.240 nan 0.000 0.518 162 L N 0.266 121.537 121.223 0.079 0.000 2.081 162 L HA -0.102 4.238 4.340 0.000 0.000 0.212 162 L C 2.880 179.796 176.870 0.076 0.000 1.080 162 L CA 1.673 56.609 54.840 0.161 0.000 0.754 162 L CB -0.571 41.550 42.059 0.103 0.000 0.893 162 L HN 0.824 nan 8.230 nan 0.000 0.433 163 E N -0.689 119.516 120.200 0.008 0.000 2.153 163 E HA -0.172 4.178 4.350 0.000 0.000 0.194 163 E C 2.027 178.591 176.600 -0.060 0.000 0.988 163 E CA 1.635 58.026 56.400 -0.015 0.000 0.811 163 E CB 0.032 29.720 29.700 -0.020 0.000 0.746 163 E HN 0.505 nan 8.360 nan 0.000 0.466 164 T N -0.057 114.411 114.554 -0.143 0.000 2.857 164 T HA -0.118 4.232 4.350 0.000 0.000 0.266 164 T C 1.332 175.854 174.700 -0.297 0.000 1.048 164 T CA 0.753 62.694 62.100 -0.264 0.000 1.139 164 T CB -0.298 68.325 68.868 -0.407 0.000 0.874 164 T HN 0.177 nan 8.240 nan 0.000 0.455 165 Y N 1.586 121.799 120.300 -0.145 0.000 2.207 165 Y HA -0.047 4.503 4.550 -0.000 0.000 0.287 165 Y C 2.707 178.547 175.900 -0.100 0.000 1.156 165 Y CA 0.763 58.782 58.100 -0.134 0.000 1.182 165 Y CB -0.408 38.012 38.460 -0.067 0.000 0.979 165 Y HN 0.018 nan 8.280 nan 0.000 0.521 166 R N 0.130 120.679 120.500 0.082 0.000 2.092 166 R HA -0.118 4.222 4.340 0.000 0.000 0.231 166 R C 2.221 178.521 176.300 0.001 0.000 1.119 166 R CA 1.295 57.418 56.100 0.037 0.000 0.970 166 R CB -0.339 29.977 30.300 0.027 0.000 0.864 166 R HN 0.286 nan 8.270 nan 0.000 0.440 167 Q N 0.011 119.792 119.800 -0.030 0.000 2.084 167 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 167 Q C 2.081 178.063 176.000 -0.031 0.000 0.978 167 Q CA 1.819 57.600 55.803 -0.037 0.000 0.844 167 Q CB -0.062 28.646 28.738 -0.050 0.000 0.898 167 Q HN 0.418 nan 8.270 nan 0.000 0.426 168 I N -0.236 120.290 120.570 -0.073 0.000 2.142 168 I HA -0.238 3.932 4.170 0.000 0.000 0.240 168 I C 2.388 178.526 176.117 0.035 0.000 1.078 168 I CA 1.305 62.581 61.300 -0.041 0.000 1.343 168 I CB -0.708 37.191 38.000 -0.167 0.000 1.046 168 I HN 0.252 nan 8.210 nan 0.000 0.405 169 G N 0.646 109.463 108.800 0.028 0.000 2.529 169 G HA2 -0.336 3.624 3.960 0.000 0.000 0.219 169 G HA3 -0.336 3.624 3.960 0.000 0.000 0.219 169 G C 1.718 176.630 174.900 0.020 0.000 1.177 169 G CA 0.986 46.104 45.100 0.031 0.000 0.773 169 G HN 0.246 nan 8.290 nan 0.000 0.573 170 K N 0.434 120.835 120.400 0.003 0.000 2.015 170 K HA -0.211 4.109 4.320 0.000 0.000 0.216 170 K C 2.427 179.000 176.600 -0.045 0.000 1.052 170 K CA 1.908 58.184 56.287 -0.018 0.000 0.937 170 K CB -0.410 32.075 32.500 -0.025 0.000 0.719 170 K HN 0.218 nan 8.250 nan 0.000 0.446 171 N N 0.312 118.983 118.700 -0.049 0.000 2.149 171 N HA -0.141 4.599 4.740 0.000 0.000 0.188 171 N C 1.589 177.039 175.510 -0.099 0.000 1.019 171 N CA 1.527 54.487 53.050 -0.149 0.000 0.857 171 N CB -0.326 38.133 38.487 -0.047 0.000 0.997 171 N HN 0.337 nan 8.380 nan 0.000 0.426 172 A N 0.540 123.423 122.820 0.105 0.000 1.908 172 A HA -0.051 4.269 4.320 0.000 0.000 0.218 172 A C 2.292 179.954 177.584 0.130 0.000 1.181 172 A CA 1.990 54.155 52.037 0.213 0.000 0.627 172 A CB -1.093 17.994 19.000 0.146 0.000 0.818 172 A HN 0.332 nan 8.150 nan 0.000 0.445 173 A N -0.555 122.291 122.820 0.044 0.000 1.877 173 A HA -0.162 4.158 4.320 0.000 0.000 0.216 173 A C 2.262 179.843 177.584 -0.005 0.000 1.186 173 A CA 1.453 53.503 52.037 0.021 0.000 0.620 173 A CB -0.510 18.491 19.000 0.003 0.000 0.822 173 A HN 0.453 nan 8.150 nan 0.000 0.443 174 R N -1.459 118.994 120.500 -0.079 0.000 2.091 174 R HA -0.184 4.156 4.340 0.000 0.000 0.238 174 R C 1.979 178.221 176.300 -0.096 0.000 1.136 174 R CA 1.877 57.897 56.100 -0.134 0.000 0.959 174 R CB -0.748 29.402 30.300 -0.251 0.000 0.856 174 R HN 0.692 nan 8.270 nan 0.000 0.437 175 Y N 0.330 120.637 120.300 0.011 0.000 2.224 175 Y HA -0.128 4.422 4.550 -0.000 0.000 0.289 175 Y C 2.467 178.371 175.900 0.008 0.000 1.146 175 Y CA 0.935 59.040 58.100 0.008 0.000 1.182 175 Y CB -0.710 37.756 38.460 0.010 0.000 0.983 175 Y HN 0.115 nan 8.280 nan 0.000 0.524 176 A N 0.458 123.371 122.820 0.155 0.000 2.015 176 A HA -0.182 4.138 4.320 0.000 0.000 0.219 176 A C 2.010 179.630 177.584 0.060 0.000 1.163 176 A CA 1.681 53.774 52.037 0.094 0.000 0.646 176 A CB -0.591 18.450 19.000 0.068 0.000 0.806 176 A HN 0.472 nan 8.150 nan 0.000 0.448 177 K N -0.451 119.977 120.400 0.047 0.000 2.458 177 K HA 0.045 4.365 4.320 0.000 0.000 0.194 177 K C 0.028 176.648 176.600 0.035 0.000 1.024 177 K CA -0.143 56.161 56.287 0.028 0.000 1.108 177 K CB 0.154 32.660 32.500 0.010 0.000 0.846 177 K HN 0.171 nan 8.250 nan 0.000 0.518 178 R N 0.384 120.921 120.500 0.062 0.000 3.264 178 R HA -0.211 4.129 4.340 0.000 0.000 0.251 178 R C -0.089 176.242 176.300 0.051 0.000 0.971 178 R CA 1.121 57.264 56.100 0.071 0.000 0.658 178 R CB -2.621 27.708 30.300 0.049 0.000 1.095 178 R HN 0.696 nan 8.270 nan 0.000 0.443 179 E N 0.380 120.602 120.200 0.037 0.000 2.431 179 E HA 0.060 4.410 4.350 0.000 0.000 0.200 179 E C -0.388 176.204 176.600 -0.013 0.000 0.995 179 E CA 0.683 57.080 56.400 -0.007 0.000 0.915 179 E CB 0.479 30.149 29.700 -0.051 0.000 0.930 179 E HN 0.396 nan 8.360 nan 0.000 0.496 180 S N 1.430 117.149 115.700 0.031 0.000 3.697 180 S HA -0.119 4.351 4.470 0.000 0.000 0.388 180 S C -2.347 172.215 174.600 -0.063 0.000 0.941 180 S CA 0.508 58.741 58.200 0.055 0.000 1.247 180 S CB -1.866 61.369 63.200 0.059 0.000 0.904 180 S HN 0.361 nan 8.310 nan 0.000 0.518 181 P HA 0.118 nan 4.420 nan 0.000 0.270 181 P C 0.211 177.446 177.300 -0.108 0.000 1.223 181 P CA -0.112 62.846 63.100 -0.237 0.000 0.785 181 P CB 0.552 31.991 31.700 -0.435 0.000 0.923 182 Q N 1.519 121.283 119.800 -0.060 0.000 2.373 182 Q HA 0.194 4.534 4.340 0.000 0.000 0.255 182 Q C -1.981 174.023 176.000 0.007 0.000 0.980 182 Q CA -1.244 54.553 55.803 -0.010 0.000 0.882 182 Q CB 0.025 28.760 28.738 -0.006 0.000 1.249 182 Q HN 0.333 nan 8.270 nan 0.000 0.438 183 P HA 0.020 nan 4.420 nan 0.000 0.271 183 P C -0.701 176.653 177.300 0.089 0.000 1.218 183 P CA -0.287 62.866 63.100 0.089 0.000 0.780 183 P CB 0.475 32.213 31.700 0.063 0.000 0.901 184 V N 5.225 125.238 119.914 0.165 0.000 2.584 184 V HA -0.038 4.082 4.120 0.000 0.000 0.303 184 V C -1.727 174.460 176.094 0.155 0.000 1.035 184 V CA -0.499 61.921 62.300 0.199 0.000 1.172 184 V CB -0.804 31.271 31.823 0.420 0.000 0.896 184 V HN 0.619 nan 8.190 nan 0.000 0.486 185 P HA 0.054 nan 4.420 nan 0.000 0.265 185 P C 0.017 177.362 177.300 0.076 0.000 1.193 185 P CA 0.129 63.266 63.100 0.062 0.000 0.765 185 P CB 0.153 31.877 31.700 0.041 0.000 0.823 186 T N 4.167 118.741 114.554 0.034 0.000 2.829 186 T HA 0.144 4.494 4.350 0.000 0.000 0.293 186 T C 0.302 175.020 174.700 0.030 0.000 0.970 186 T CA 0.245 62.353 62.100 0.013 0.000 1.168 186 T CB -0.385 68.474 68.868 -0.015 0.000 0.911 186 T HN 0.174 nan 8.240 nan 0.000 0.535 187 L N 4.560 125.812 121.223 0.049 0.000 2.295 187 L HA 0.579 4.919 4.340 0.000 0.000 0.285 187 L C 0.214 177.101 176.870 0.027 0.000 1.035 187 L CA -0.715 54.150 54.840 0.043 0.000 0.806 187 L CB 1.298 43.393 42.059 0.061 0.000 1.214 187 L HN 0.601 nan 8.230 nan 0.000 0.426 188 N N 1.440 120.153 118.700 0.022 0.000 2.371 188 N HA 0.356 5.096 4.740 0.000 0.000 0.280 188 N C -2.053 173.471 175.510 0.024 0.000 1.084 188 N CA -0.524 52.538 53.050 0.019 0.000 0.892 188 N CB 2.095 40.588 38.487 0.009 0.000 1.653 188 N HN 0.460 nan 8.380 nan 0.000 0.480 189 D N 1.658 122.077 120.400 0.032 0.000 2.736 189 D HA 0.108 4.748 4.640 0.000 0.000 0.243 189 D C 0.379 176.702 176.300 0.038 0.000 1.304 189 D CA -0.265 53.757 54.000 0.037 0.000 0.934 189 D CB 1.598 42.430 40.800 0.052 0.000 1.382 189 D HN 0.728 nan 8.370 nan 0.000 0.571 190 Q N 2.746 122.563 119.800 0.028 0.000 2.368 190 Q HA -0.110 4.230 4.340 0.000 0.000 0.210 190 Q C 0.594 176.612 176.000 0.029 0.000 0.982 190 Q CA 1.029 56.847 55.803 0.025 0.000 0.884 190 Q CB 0.106 28.854 28.738 0.017 0.000 0.933 190 Q HN 0.364 nan 8.270 nan 0.000 0.460 191 M N -0.313 119.309 119.600 0.037 0.000 2.371 191 M HA 0.271 4.751 4.480 0.000 0.000 0.246 191 M C 1.637 177.974 176.300 0.061 0.000 1.103 191 M CA 0.437 55.757 55.300 0.033 0.000 1.010 191 M CB 0.104 32.716 32.600 0.020 0.000 1.457 191 M HN 0.381 nan 8.290 nan 0.000 0.486 192 A N 1.259 124.138 122.820 0.098 0.000 1.877 192 A HA -0.200 4.120 4.320 0.000 0.000 0.216 192 A C 2.328 180.019 177.584 0.179 0.000 1.186 192 A CA 2.008 54.154 52.037 0.182 0.000 0.620 192 A CB -0.599 18.485 19.000 0.140 0.000 0.822 192 A HN 0.517 nan 8.150 nan 0.000 0.443 193 R N -0.094 120.468 120.500 0.103 0.000 2.070 193 R HA -0.103 4.237 4.340 0.000 0.000 0.233 193 R C -0.812 175.517 176.300 0.049 0.000 1.137 193 R CA 1.829 57.978 56.100 0.081 0.000 0.945 193 R CB -1.468 28.863 30.300 0.053 0.000 0.845 193 R HN 0.329 nan 8.270 nan 0.000 0.430 194 P HA -0.204 nan 4.420 nan 0.000 0.218 194 P C 0.421 177.681 177.300 -0.067 0.000 1.154 194 P CA 2.036 65.127 63.100 -0.015 0.000 0.872 194 P CB -0.039 31.651 31.700 -0.016 0.000 0.790 195 K N -2.891 117.437 120.400 -0.121 0.000 2.186 195 K HA -0.019 4.301 4.320 0.000 0.000 0.202 195 K C 1.197 177.520 176.600 -0.461 0.000 1.052 195 K CA 1.188 57.253 56.287 -0.371 0.000 0.965 195 K CB -0.099 32.031 32.500 -0.617 0.000 0.746 195 K HN 0.253 nan 8.250 nan 0.000 0.457 196 Y N 0.033 120.348 120.300 0.024 0.000 2.563 196 Y HA 0.137 4.687 4.550 0.000 0.000 0.250 196 Y C 2.016 177.936 175.900 0.034 0.000 1.126 196 Y CA -0.527 57.591 58.100 0.031 0.000 1.231 196 Y CB 0.390 38.871 38.460 0.035 0.000 1.288 196 Y HN 0.003 nan 8.280 nan 0.000 0.537 197 Q N 0.959 120.846 119.800 0.145 0.000 2.119 197 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 197 Q C 2.234 178.290 176.000 0.093 0.000 0.972 197 Q CA 1.644 57.513 55.803 0.110 0.000 0.847 197 Q CB 0.020 28.801 28.738 0.072 0.000 0.903 197 Q HN 0.441 nan 8.270 nan 0.000 0.433 198 A N 1.366 124.228 122.820 0.071 0.000 1.930 198 A HA -0.202 4.118 4.320 0.000 0.000 0.217 198 A C 2.032 179.666 177.584 0.083 0.000 1.175 198 A CA 1.619 53.694 52.037 0.063 0.000 0.627 198 A CB -0.558 18.465 19.000 0.039 0.000 0.815 198 A HN 0.420 nan 8.150 nan 0.000 0.443 199 K N -0.071 120.392 120.400 0.105 0.000 2.057 199 K HA -0.135 4.185 4.320 0.000 0.000 0.206 199 K C 2.263 178.943 176.600 0.134 0.000 1.050 199 K CA 1.639 58.000 56.287 0.124 0.000 0.935 199 K CB -0.276 32.327 32.500 0.172 0.000 0.715 199 K HN 0.404 nan 8.250 nan 0.000 0.439 200 S N 0.263 116.051 115.700 0.146 0.000 2.374 200 S HA -0.204 4.266 4.470 0.000 0.000 0.227 200 S C 2.019 176.704 174.600 0.141 0.000 1.037 200 S CA 1.470 59.750 58.200 0.134 0.000 1.024 200 S CB -0.394 62.876 63.200 0.116 0.000 0.861 200 S HN 0.484 nan 8.310 nan 0.000 0.456 201 A N 1.259 124.152 122.820 0.122 0.000 1.858 201 A HA 0.031 4.351 4.320 0.000 0.000 0.216 201 A C 2.203 179.871 177.584 0.140 0.000 1.190 201 A CA 1.584 53.699 52.037 0.129 0.000 0.617 201 A CB -0.870 18.186 19.000 0.093 0.000 0.827 201 A HN 0.623 nan 8.150 nan 0.000 0.443 202 I N -0.209 120.426 120.570 0.109 0.000 2.179 202 I HA -0.269 3.901 4.170 0.000 0.000 0.242 202 I C 2.384 178.562 176.117 0.103 0.000 1.088 202 I CA 1.151 62.505 61.300 0.091 0.000 1.357 202 I CB -0.302 37.742 38.000 0.074 0.000 1.051 202 I HN 0.296 nan 8.210 nan 0.000 0.409 203 L N -0.335 120.961 121.223 0.123 0.000 2.079 203 L HA -0.281 4.059 4.340 0.000 0.000 0.210 203 L C 2.687 179.650 176.870 0.156 0.000 1.081 203 L CA 1.535 56.454 54.840 0.132 0.000 0.752 203 L CB -0.846 41.297 42.059 0.140 0.000 0.896 203 L HN 0.351 nan 8.230 nan 0.000 0.433 204 H N 0.126 119.250 119.070 0.089 0.000 2.395 204 H HA -0.092 4.464 4.556 0.000 0.000 0.299 204 H C 2.178 177.555 175.328 0.082 0.000 1.070 204 H CA 1.474 57.576 56.048 0.089 0.000 1.356 204 H CB 0.035 29.845 29.762 0.080 0.000 1.401 204 H HN 0.156 nan 8.280 nan 0.000 0.524 205 I N 0.357 120.952 120.570 0.042 0.000 2.151 205 I HA -0.322 3.848 4.170 0.000 0.000 0.243 205 I C 2.280 178.368 176.117 -0.049 0.000 1.080 205 I CA 1.725 63.013 61.300 -0.020 0.000 1.339 205 I CB -0.201 37.820 38.000 0.034 0.000 1.039 205 I HN 0.282 nan 8.210 nan 0.000 0.409 206 K N 0.300 120.708 120.400 0.014 0.000 2.025 206 K HA -0.240 4.080 4.320 0.000 0.000 0.207 206 K C 2.051 178.721 176.600 0.117 0.000 1.049 206 K CA 1.640 57.960 56.287 0.055 0.000 0.933 206 K CB -0.213 32.348 32.500 0.102 0.000 0.714 206 K HN 0.275 nan 8.250 nan 0.000 0.438 207 E N 0.563 120.825 120.200 0.105 0.000 2.118 207 E HA -0.169 4.181 4.350 0.000 0.000 0.195 207 E C 1.423 178.092 176.600 0.115 0.000 0.992 207 E CA 1.552 58.057 56.400 0.175 0.000 0.804 207 E CB 0.044 29.805 29.700 0.100 0.000 0.741 207 E HN 0.112 nan 8.360 nan 0.000 0.458 208 T N 0.857 115.337 114.554 -0.123 0.000 3.007 208 T HA -0.056 4.294 4.350 0.000 0.000 0.270 208 T C 1.226 175.866 174.700 -0.101 0.000 1.107 208 T CA 0.745 62.747 62.100 -0.164 0.000 1.118 208 T CB -0.003 68.686 68.868 -0.300 0.000 0.889 208 T HN 0.101 nan 8.240 nan 0.000 0.506 209 K N 0.802 121.099 120.400 -0.172 0.000 2.555 209 K HA 0.027 4.347 4.320 0.000 0.000 0.193 209 K C 0.240 176.577 176.600 -0.439 0.000 1.032 209 K CA 0.696 56.779 56.287 -0.340 0.000 1.004 209 K CB -0.124 32.085 32.500 -0.485 0.000 0.804 209 K HN 0.549 nan 8.250 nan 0.000 0.496 210 Y N -0.134 120.179 120.300 0.021 0.000 2.681 210 Y HA 0.162 4.712 4.550 -0.000 0.000 0.267 210 Y C 0.384 176.347 175.900 0.105 0.000 1.166 210 Y CA -0.615 57.525 58.100 0.067 0.000 1.209 210 Y CB 0.567 39.070 38.460 0.072 0.000 1.161 210 Y HN -0.344 nan 8.280 nan 0.000 0.534 211 V N 1.739 121.739 119.914 0.144 0.000 2.530 211 V HA 0.202 4.322 4.120 0.000 0.000 0.282 211 V C 0.020 176.198 176.094 0.140 0.000 1.048 211 V CA -0.615 61.772 62.300 0.145 0.000 0.997 211 V CB 1.352 33.215 31.823 0.067 0.000 0.987 211 V HN -0.051 nan 8.190 nan 0.000 0.477 212 V N 4.413 124.445 119.914 0.196 0.000 2.350 212 V HA 0.248 4.368 4.120 0.000 0.000 0.285 212 V C 0.421 176.559 176.094 0.072 0.000 1.014 212 V CA -0.562 61.797 62.300 0.098 0.000 0.831 212 V CB 1.532 33.370 31.823 0.023 0.000 1.000 212 V HN 0.926 nan 8.190 nan 0.000 0.433 213 T N 4.022 118.595 114.554 0.032 0.000 2.934 213 T HA 0.345 4.695 4.350 0.000 0.000 0.306 213 T C 1.363 176.068 174.700 0.009 0.000 1.042 213 T CA 1.502 63.611 62.100 0.015 0.000 1.145 213 T CB 0.594 69.459 68.868 -0.004 0.000 0.982 213 T HN 1.432 nan 8.240 nan 0.000 0.544 214 G N 2.839 111.648 108.800 0.015 0.000 2.189 214 G HA2 -0.291 3.669 3.960 0.000 0.000 0.267 214 G HA3 -0.291 3.669 3.960 0.000 0.000 0.267 214 G C 0.182 175.085 174.900 0.004 0.000 0.975 214 G CA 0.710 45.814 45.100 0.007 0.000 0.644 214 G HN 0.792 nan 8.290 nan 0.000 0.537 215 K N 0.870 121.275 120.400 0.008 0.000 2.258 215 K HA 0.363 4.683 4.320 0.000 0.000 0.284 215 K C 0.055 176.686 176.600 0.052 0.000 1.051 215 K CA -0.783 55.477 56.287 -0.046 0.000 0.923 215 K CB 0.189 32.567 32.500 -0.204 0.000 1.046 215 K HN 0.115 nan 8.250 nan 0.000 0.474 216 N N 4.525 123.243 118.700 0.030 0.000 2.518 216 N HA 0.157 4.897 4.740 0.000 0.000 0.266 216 N C -2.540 173.100 175.510 0.216 0.000 1.196 216 N CA -1.576 51.530 53.050 0.093 0.000 0.947 216 N CB 0.559 39.070 38.487 0.040 0.000 1.098 216 N HN 0.437 nan 8.380 nan 0.000 0.450 217 P HA -0.018 nan 4.420 nan 0.000 0.265 217 P C -0.338 177.101 177.300 0.231 0.000 1.187 217 P CA 0.250 63.494 63.100 0.240 0.000 0.766 217 P CB 0.515 32.269 31.700 0.089 0.000 0.820 218 Q N 1.766 121.746 119.800 0.300 0.000 2.245 218 Q HA 0.260 4.600 4.340 0.000 0.000 0.256 218 Q C -0.114 175.932 176.000 0.076 0.000 0.942 218 Q CA -0.586 55.344 55.803 0.211 0.000 0.896 218 Q CB 1.558 30.497 28.738 0.336 0.000 1.272 218 Q HN 0.415 nan 8.270 nan 0.000 0.442 219 E N 1.861 122.087 120.200 0.043 0.000 2.366 219 E HA 0.407 4.757 4.350 0.000 0.000 0.266 219 E C -1.098 175.496 176.600 -0.010 0.000 1.051 219 E CA -0.160 56.243 56.400 0.004 0.000 0.884 219 E CB 0.595 30.296 29.700 0.001 0.000 1.006 219 E HN 0.413 nan 8.360 nan 0.000 0.417 220 L N 3.380 124.579 121.223 -0.040 0.000 2.401 220 L HA 0.588 4.928 4.340 0.000 0.000 0.266 220 L C -0.006 176.822 176.870 -0.069 0.000 0.991 220 L CA -0.980 53.821 54.840 -0.065 0.000 0.818 220 L CB 2.076 44.067 42.059 -0.113 0.000 1.321 220 L HN 0.476 nan 8.230 nan 0.000 0.413 221 R N 0.661 121.120 120.500 -0.067 0.000 2.604 221 R HA 0.531 4.871 4.340 0.000 0.000 0.287 221 R C -0.054 176.202 176.300 -0.075 0.000 0.970 221 R CA -0.691 55.377 56.100 -0.054 0.000 0.946 221 R CB 2.243 32.525 30.300 -0.030 0.000 1.127 221 R HN 0.434 nan 8.270 nan 0.000 0.473 222 V N 2.455 122.341 119.914 -0.047 0.000 3.782 222 V HA -0.253 3.867 4.120 0.000 0.000 0.269 222 V C 0.747 176.850 176.094 0.015 0.000 1.341 222 V CA 1.281 63.573 62.300 -0.013 0.000 1.374 222 V CB 0.133 31.961 31.823 0.008 0.000 1.170 222 V HN 1.021 nan 8.190 nan 0.000 0.491 223 A N 0.000 122.868 122.820 0.080 0.000 2.254 223 A HA 0.000 4.320 4.320 0.000 0.000 0.244 223 A CA 0.000 52.121 52.037 0.140 0.000 0.836 223 A CB 0.000 19.076 19.000 0.127 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486