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 1iwb_1_B 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 0.000 174.979 174.900 0.131 0.000 0.946 46 G CA 0.000 45.163 45.100 0.104 0.000 0.502 47 F N 0.118 120.077 119.950 0.015 0.000 2.811 47 F HA 0.589 5.116 4.527 0.000 0.000 0.301 47 F C -0.122 175.700 175.800 0.036 0.000 1.151 47 F CA -0.902 57.111 58.000 0.022 0.000 1.412 47 F CB 0.195 39.208 39.000 0.021 0.000 1.113 47 F HN -0.001 nan 8.300 nan 0.000 0.579 48 L N 1.827 122.784 121.223 -0.443 0.000 2.376 48 L HA 0.486 4.826 4.340 0.000 0.000 0.275 48 L C -0.880 175.885 176.870 -0.176 0.000 0.987 48 L CA -0.567 54.006 54.840 -0.445 0.000 0.828 48 L CB 2.131 43.859 42.059 -0.551 0.000 1.249 48 L HN 0.025 nan 8.230 nan 0.000 0.409 49 T N 0.271 114.754 114.554 -0.119 0.000 2.879 49 T HA 0.299 4.649 4.350 0.000 0.000 0.290 49 T C -0.454 174.227 174.700 -0.032 0.000 0.993 49 T CA -0.779 61.291 62.100 -0.052 0.000 0.975 49 T CB 1.817 70.668 68.868 -0.029 0.000 0.981 49 T HN 0.398 nan 8.240 nan 0.000 0.439 50 E N 1.908 122.106 120.200 -0.003 0.000 2.220 50 E HA 0.257 4.607 4.350 0.000 0.000 0.272 50 E C 0.680 177.288 176.600 0.013 0.000 1.099 50 E CA -0.375 56.038 56.400 0.021 0.000 0.907 50 E CB 0.543 30.281 29.700 0.062 0.000 1.022 50 E HN 0.568 nan 8.360 nan 0.000 0.428 51 V N 1.430 121.349 119.914 0.008 0.000 2.908 51 V HA 0.580 4.700 4.120 0.000 0.000 0.369 51 V C 0.494 176.593 176.094 0.010 0.000 1.259 51 V CA 0.175 62.479 62.300 0.006 0.000 1.406 51 V CB -0.594 31.229 31.823 0.000 0.000 1.475 51 V HN 0.773 nan 8.190 nan 0.000 0.587 52 G N 1.202 110.012 108.800 0.016 0.000 2.728 52 G HA2 -0.200 3.760 3.960 0.000 0.000 0.294 52 G HA3 -0.200 3.760 3.960 0.000 0.000 0.294 52 G C -0.403 174.512 174.900 0.025 0.000 1.342 52 G CA -0.059 45.050 45.100 0.015 0.000 0.866 52 G HN 1.064 nan 8.290 nan 0.000 0.534 53 E N 0.469 120.682 120.200 0.022 0.000 2.265 53 E HA 0.515 4.865 4.350 0.000 0.000 0.272 53 E C 1.010 177.625 176.600 0.025 0.000 1.067 53 E CA 0.104 56.523 56.400 0.031 0.000 0.900 53 E CB 0.333 30.046 29.700 0.021 0.000 1.017 53 E HN 1.374 nan 8.360 nan 0.000 0.431 54 A N 5.142 127.981 122.820 0.031 0.000 2.561 54 A HA 0.149 4.469 4.320 0.000 0.000 0.234 54 A C -0.215 177.378 177.584 0.015 0.000 1.055 54 A CA 0.282 52.330 52.037 0.019 0.000 0.756 54 A CB 0.295 19.305 19.000 0.015 0.000 0.986 54 A HN 0.776 nan 8.150 nan 0.000 0.505 55 R N 0.899 121.405 120.500 0.010 0.000 2.888 55 R HA 0.451 4.791 4.340 0.000 0.000 0.266 55 R C -0.569 175.735 176.300 0.006 0.000 1.020 55 R CA -1.035 55.071 56.100 0.008 0.000 0.963 55 R CB 0.653 30.958 30.300 0.007 0.000 1.197 55 R HN 0.690 nan 8.270 nan 0.000 0.481 56 Q N 1.345 121.148 119.800 0.006 0.000 2.244 56 Q HA 0.076 4.416 4.340 0.000 0.000 0.278 56 Q C 0.035 176.037 176.000 0.004 0.000 1.093 56 Q CA 0.381 56.186 55.803 0.005 0.000 0.916 56 Q CB 0.952 29.693 28.738 0.005 0.000 1.159 56 Q HN 0.825 nan 8.270 nan 0.000 0.384 57 G N 2.394 111.197 108.800 0.004 0.000 2.391 57 G HA2 0.045 4.005 3.960 0.000 0.000 0.234 57 G HA3 0.045 4.005 3.960 0.000 0.000 0.234 57 G C 0.822 175.726 174.900 0.005 0.000 1.284 57 G CA 0.406 45.509 45.100 0.005 0.000 0.873 57 G HN 0.740 nan 8.290 nan 0.000 0.549 58 T N -1.734 112.823 114.554 0.006 0.000 3.003 58 T HA 0.294 4.644 4.350 0.000 0.000 0.261 58 T C 0.598 175.302 174.700 0.006 0.000 1.003 58 T CA -0.000 62.103 62.100 0.006 0.000 0.917 58 T CB 0.498 69.369 68.868 0.005 0.000 1.084 58 T HN 0.413 nan 8.240 nan 0.000 0.522 59 Q N 0.838 120.643 119.800 0.007 0.000 2.413 59 Q HA 0.402 4.742 4.340 0.000 0.000 0.276 59 Q C -0.382 175.624 176.000 0.010 0.000 1.099 59 Q CA -0.441 55.367 55.803 0.008 0.000 0.814 59 Q CB 2.260 31.002 28.738 0.007 0.000 1.379 59 Q HN 0.359 nan 8.270 nan 0.000 0.436 60 Q N 0.431 120.238 119.800 0.011 0.000 2.265 60 Q HA 0.062 4.402 4.340 0.000 0.000 0.217 60 Q C -0.307 175.703 176.000 0.016 0.000 0.916 60 Q CA 0.216 56.028 55.803 0.015 0.000 0.948 60 Q CB 0.451 29.198 28.738 0.016 0.000 1.020 60 Q HN 0.389 nan 8.270 nan 0.000 0.462 61 D N 1.635 122.043 120.400 0.014 0.000 2.427 61 D HA 0.025 4.665 4.640 0.000 0.000 0.224 61 D C -0.007 176.301 176.300 0.014 0.000 1.157 61 D CA 0.297 54.305 54.000 0.013 0.000 0.828 61 D CB 0.462 41.268 40.800 0.010 0.000 0.974 61 D HN 0.486 nan 8.370 nan 0.000 0.498 62 E N -1.488 118.722 120.200 0.016 0.000 2.433 62 E HA 0.570 4.920 4.350 0.000 0.000 0.273 62 E C -1.267 175.346 176.600 0.022 0.000 0.950 62 E CA -0.914 55.495 56.400 0.016 0.000 0.796 62 E CB 2.100 31.806 29.700 0.011 0.000 1.330 62 E HN -0.276 nan 8.360 nan 0.000 0.455 63 V N 1.681 121.607 119.914 0.021 0.000 2.656 63 V HA 0.399 4.519 4.120 0.000 0.000 0.307 63 V C -0.390 175.710 176.094 0.011 0.000 1.051 63 V CA -0.774 61.541 62.300 0.025 0.000 0.893 63 V CB 1.782 33.628 31.823 0.038 0.000 0.999 63 V HN 0.639 nan 8.190 nan 0.000 0.426 64 I N 4.929 125.503 120.570 0.006 0.000 2.336 64 I HA 0.435 4.605 4.170 0.000 0.000 0.292 64 I C -0.502 175.603 176.117 -0.021 0.000 0.991 64 I CA -0.410 60.883 61.300 -0.012 0.000 1.227 64 I CB 1.671 39.662 38.000 -0.016 0.000 1.366 64 I HN 0.463 nan 8.210 nan 0.000 0.466 65 I N 6.232 126.776 120.570 -0.043 0.000 2.301 65 I HA 0.329 4.499 4.170 0.000 0.000 0.292 65 I C 0.425 176.470 176.117 -0.120 0.000 1.046 65 I CA -0.139 61.116 61.300 -0.076 0.000 1.282 65 I CB 1.134 39.079 38.000 -0.092 0.000 1.409 65 I HN 0.557 nan 8.210 nan 0.000 0.484 66 A N 7.143 129.891 122.820 -0.121 0.000 2.276 66 A HA 0.747 5.067 4.320 0.000 0.000 0.316 66 A C -0.282 177.168 177.584 -0.224 0.000 1.229 66 A CA -0.523 51.425 52.037 -0.149 0.000 0.851 66 A CB 1.005 19.947 19.000 -0.097 0.000 1.165 66 A HN 0.599 nan 8.150 nan 0.000 0.513 67 V N 0.865 120.598 119.914 -0.303 0.000 2.715 67 V HA 0.930 5.050 4.120 0.000 0.000 0.310 67 V C 0.574 176.516 176.094 -0.253 0.000 1.054 67 V CA -0.172 61.877 62.300 -0.419 0.000 0.928 67 V CB 1.123 32.478 31.823 -0.780 0.000 1.007 67 V HN 1.234 nan 8.190 nan 0.000 0.437 68 G N 2.353 111.071 108.800 -0.136 0.000 2.636 68 G HA2 0.446 4.406 3.960 0.000 0.000 0.246 68 G HA3 0.446 4.406 3.960 0.000 0.000 0.246 68 G C -1.254 173.593 174.900 -0.090 0.000 1.216 68 G CA -0.694 44.369 45.100 -0.061 0.000 0.854 68 G HN 0.738 nan 8.290 nan 0.000 0.572 69 P HA -0.005 nan 4.420 nan 0.000 0.230 69 P C 1.031 178.290 177.300 -0.068 0.000 1.158 69 P CA 1.311 64.331 63.100 -0.134 0.000 0.769 69 P CB 0.411 32.151 31.700 0.066 0.000 0.807 70 A N -1.478 121.321 122.820 -0.035 0.000 2.390 70 A HA 0.197 4.517 4.320 0.000 0.000 0.232 70 A C 0.457 178.048 177.584 0.013 0.000 1.233 70 A CA -0.496 51.454 52.037 -0.145 0.000 0.907 70 A CB -0.899 18.030 19.000 -0.119 0.000 0.967 70 A HN 0.090 nan 8.150 nan 0.000 0.512 71 F N 1.572 121.467 119.950 -0.092 0.000 2.533 71 F HA 0.409 4.936 4.527 0.000 0.000 0.378 71 F C 1.375 177.211 175.800 0.059 0.000 1.070 71 F CA 1.034 58.981 58.000 -0.087 0.000 1.172 71 F CB 0.262 39.119 39.000 -0.237 0.000 1.085 71 F HN 0.366 nan 8.300 nan 0.000 0.552 72 G N 4.417 113.329 108.800 0.186 0.000 2.143 72 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 72 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 72 G C -0.195 174.763 174.900 0.098 0.000 0.991 72 G CA 0.415 45.659 45.100 0.241 0.000 0.689 72 G HN 0.626 nan 8.290 nan 0.000 0.522 73 L N -1.249 119.987 121.223 0.023 0.000 2.861 73 L HA 0.871 5.211 4.340 0.000 0.000 0.222 73 L C 2.624 179.437 176.870 -0.095 0.000 1.746 73 L CA 1.131 55.936 54.840 -0.059 0.000 2.627 73 L CB -1.106 40.869 42.059 -0.141 0.000 2.451 73 L HN 0.410 nan 8.230 nan 0.000 0.709 74 A N -0.584 122.113 122.820 -0.204 0.000 1.948 74 A HA -0.168 4.152 4.320 0.000 0.000 0.220 74 A C 0.894 178.438 177.584 -0.065 0.000 1.177 74 A CA 1.413 53.367 52.037 -0.140 0.000 0.636 74 A CB -0.591 18.265 19.000 -0.240 0.000 0.815 74 A HN 0.602 nan 8.150 nan 0.000 0.449 75 Q N -1.878 117.890 119.800 -0.054 0.000 2.309 75 Q HA 0.468 4.808 4.340 0.000 0.000 0.264 75 Q C 0.554 176.428 176.000 -0.211 0.000 1.008 75 Q CA 0.270 56.043 55.803 -0.051 0.000 0.853 75 Q CB 1.705 30.492 28.738 0.081 0.000 1.314 75 Q HN 0.424 nan 8.270 nan 0.000 0.448 76 T N -2.674 111.570 114.554 -0.516 0.000 2.986 76 T HA 0.303 4.653 4.350 0.000 0.000 0.264 76 T C 0.229 174.225 174.700 -1.173 0.000 0.964 76 T CA 0.162 61.809 62.100 -0.755 0.000 0.895 76 T CB 0.284 68.958 68.868 -0.322 0.000 1.163 76 T HN 0.372 nan 8.240 nan 0.000 0.517 77 V N 0.478 119.810 119.914 -0.971 0.000 3.130 77 V HA 0.792 4.912 4.120 0.000 0.000 0.310 77 V C -0.585 175.377 176.094 -0.220 0.000 1.158 77 V CA -1.370 60.602 62.300 -0.546 0.000 1.029 77 V CB 1.715 33.385 31.823 -0.255 0.000 1.057 77 V HN 0.428 nan 8.190 nan 0.000 0.436 78 N N 1.066 119.764 118.700 -0.003 0.000 2.374 78 N HA 0.223 4.963 4.740 0.000 0.000 0.284 78 N C 0.882 176.419 175.510 0.045 0.000 1.280 78 N CA 0.055 53.173 53.050 0.113 0.000 0.963 78 N CB 0.481 39.056 38.487 0.145 0.000 1.141 78 N HN 0.916 nan 8.380 nan 0.000 0.565 79 I N -0.864 119.730 120.570 0.041 0.000 2.850 79 I HA -0.146 4.024 4.170 0.000 0.000 0.266 79 I C 0.646 176.730 176.117 -0.055 0.000 1.257 79 I CA 0.886 62.183 61.300 -0.004 0.000 1.465 79 I CB 0.044 38.009 38.000 -0.059 0.000 1.091 79 I HN 0.459 nan 8.210 nan 0.000 0.467 80 V N -2.302 117.576 119.914 -0.060 0.000 2.991 80 V HA 0.615 4.735 4.120 0.000 0.000 0.355 80 V C 0.965 177.054 176.094 -0.008 0.000 1.384 80 V CA 0.031 62.308 62.300 -0.039 0.000 1.171 80 V CB -0.446 31.325 31.823 -0.087 0.000 1.190 80 V HN 0.361 nan 8.190 nan 0.000 0.540 81 G N 1.209 109.999 108.800 -0.017 0.000 2.143 81 G HA2 -0.237 3.723 3.960 0.000 0.000 0.248 81 G HA3 -0.237 3.723 3.960 0.000 0.000 0.248 81 G C -0.004 174.863 174.900 -0.054 0.000 0.991 81 G CA 0.326 45.402 45.100 -0.040 0.000 0.689 81 G HN 0.650 nan 8.290 nan 0.000 0.522 82 I N 1.727 122.276 120.570 -0.035 0.000 2.496 82 I HA 0.206 4.376 4.170 0.000 0.000 0.285 82 I C -1.680 174.380 176.117 -0.095 0.000 1.080 82 I CA -2.024 59.249 61.300 -0.045 0.000 1.404 82 I CB 0.913 38.911 38.000 -0.003 0.000 1.403 82 I HN -0.104 nan 8.210 nan 0.000 0.539 83 P HA 0.029 nan 4.420 nan 0.000 0.268 83 P C 0.212 177.411 177.300 -0.167 0.000 1.205 83 P CA 0.146 63.124 63.100 -0.202 0.000 0.771 83 P CB 0.323 31.901 31.700 -0.203 0.000 0.858 84 H N 1.237 120.106 119.070 -0.335 0.000 2.457 84 H HA -0.156 4.400 4.556 0.000 0.000 0.297 84 H C 1.849 177.024 175.328 -0.254 0.000 1.092 84 H CA 0.905 56.705 56.048 -0.414 0.000 1.309 84 H CB 0.254 29.540 29.762 -0.795 0.000 1.382 84 H HN 0.458 nan 8.280 nan 0.000 0.535 85 K N 0.537 120.675 120.400 -0.436 0.000 2.057 85 K HA -0.094 4.226 4.320 0.000 0.000 0.206 85 K C 2.254 178.664 176.600 -0.316 0.000 1.050 85 K CA 1.398 57.222 56.287 -0.771 0.000 0.935 85 K CB 0.160 32.146 32.500 -0.857 0.000 0.715 85 K HN 0.165 nan 8.250 nan 0.000 0.439 86 S N 0.972 116.539 115.700 -0.221 0.000 2.428 86 S HA -0.041 4.429 4.470 0.000 0.000 0.230 86 S C 1.903 176.422 174.600 -0.135 0.000 1.014 86 S CA 0.711 58.824 58.200 -0.145 0.000 0.957 86 S CB -0.111 63.017 63.200 -0.120 0.000 0.784 86 S HN 0.207 nan 8.310 nan 0.000 0.499 87 I N 0.881 121.342 120.570 -0.182 0.000 2.202 87 I HA -0.133 4.037 4.170 0.000 0.000 0.242 87 I C 2.183 178.198 176.117 -0.170 0.000 1.091 87 I CA 0.811 61.891 61.300 -0.367 0.000 1.368 87 I CB -0.219 37.419 38.000 -0.604 0.000 1.058 87 I HN 0.207 nan 8.210 nan 0.000 0.410 88 L N 0.759 121.994 121.223 0.019 0.000 2.083 88 L HA -0.182 4.158 4.340 0.000 0.000 0.209 88 L C 2.608 179.507 176.870 0.049 0.000 1.083 88 L CA 1.673 56.562 54.840 0.081 0.000 0.752 88 L CB -0.804 41.417 42.059 0.271 0.000 0.899 88 L HN 0.146 nan 8.230 nan 0.000 0.433 89 R N -0.650 119.866 120.500 0.027 0.000 2.080 89 R HA -0.182 4.158 4.340 0.000 0.000 0.236 89 R C 2.048 178.352 176.300 0.008 0.000 1.137 89 R CA 1.604 57.713 56.100 0.015 0.000 0.943 89 R CB -0.156 30.133 30.300 -0.019 0.000 0.846 89 R HN 0.289 nan 8.270 nan 0.000 0.431 90 E N 0.269 120.465 120.200 -0.007 0.000 2.110 90 E HA -0.138 4.212 4.350 0.000 0.000 0.193 90 E C 2.101 178.721 176.600 0.033 0.000 0.988 90 E CA 1.167 57.576 56.400 0.015 0.000 0.804 90 E CB -0.293 29.423 29.700 0.027 0.000 0.745 90 E HN 0.229 nan 8.360 nan 0.000 0.458 91 V N 1.503 121.436 119.914 0.032 0.000 2.261 91 V HA -0.243 3.877 4.120 0.000 0.000 0.246 91 V C 2.453 178.565 176.094 0.031 0.000 1.047 91 V CA 1.526 63.855 62.300 0.048 0.000 1.015 91 V CB -0.447 31.401 31.823 0.041 0.000 0.642 91 V HN 0.205 nan 8.190 nan 0.000 0.446 92 I N 0.323 120.909 120.570 0.026 0.000 2.226 92 I HA -0.266 3.904 4.170 0.000 0.000 0.245 92 I C 2.702 178.831 176.117 0.020 0.000 1.100 92 I CA 1.483 62.797 61.300 0.024 0.000 1.374 92 I CB -0.656 37.363 38.000 0.032 0.000 1.057 92 I HN 0.310 nan 8.210 nan 0.000 0.413 93 A N 1.084 123.915 122.820 0.019 0.000 1.892 93 A HA -0.204 4.116 4.320 0.000 0.000 0.218 93 A C 2.451 180.042 177.584 0.012 0.000 1.188 93 A CA 2.195 54.241 52.037 0.014 0.000 0.631 93 A CB -1.558 17.449 19.000 0.011 0.000 0.822 93 A HN 0.474 nan 8.150 nan 0.000 0.447 94 G N -0.323 108.485 108.800 0.014 0.000 2.422 94 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 94 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 94 G C 1.489 176.394 174.900 0.008 0.000 1.146 94 G CA 1.180 46.286 45.100 0.009 0.000 0.769 94 G HN 0.500 nan 8.290 nan 0.000 0.547 95 I N 0.287 120.865 120.570 0.014 0.000 2.094 95 I HA -0.091 4.079 4.170 0.000 0.000 0.234 95 I C 2.654 178.777 176.117 0.010 0.000 1.063 95 I CA 1.288 62.597 61.300 0.015 0.000 1.328 95 I CB -0.475 37.537 38.000 0.020 0.000 1.058 95 I HN 0.141 nan 8.210 nan 0.000 0.400 96 E N 0.513 120.719 120.200 0.011 0.000 2.169 96 E HA -0.345 4.005 4.350 0.000 0.000 0.202 96 E C 2.057 178.660 176.600 0.005 0.000 1.016 96 E CA 1.726 58.132 56.400 0.009 0.000 0.817 96 E CB -0.207 29.499 29.700 0.010 0.000 0.736 96 E HN 0.430 nan 8.360 nan 0.000 0.462 97 E N 0.187 120.390 120.200 0.004 0.000 2.273 97 E HA -0.201 4.149 4.350 0.000 0.000 0.198 97 E C 1.182 177.780 176.600 -0.003 0.000 1.002 97 E CA 0.769 57.169 56.400 0.000 0.000 0.828 97 E CB 0.214 29.913 29.700 -0.001 0.000 0.747 97 E HN 0.128 nan 8.360 nan 0.000 0.491 98 E N -1.077 119.121 120.200 -0.003 0.000 2.465 98 E HA 0.073 4.423 4.350 0.000 0.000 0.195 98 E C 0.688 177.286 176.600 -0.003 0.000 1.028 98 E CA 0.492 56.888 56.400 -0.007 0.000 0.899 98 E CB 0.974 30.668 29.700 -0.011 0.000 1.032 98 E HN 0.391 nan 8.360 nan 0.000 0.468 99 G N 1.470 110.270 108.800 0.000 0.000 2.143 99 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 99 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 99 G C 0.307 175.210 174.900 0.005 0.000 0.991 99 G CA 0.120 45.221 45.100 0.002 0.000 0.689 99 G HN 0.185 nan 8.290 nan 0.000 0.522 100 I N -0.242 120.332 120.570 0.007 0.000 2.607 100 I HA 0.489 4.659 4.170 0.000 0.000 0.305 100 I C 0.440 176.563 176.117 0.011 0.000 0.995 100 I CA -1.351 59.956 61.300 0.011 0.000 1.148 100 I CB 1.679 39.688 38.000 0.015 0.000 1.323 100 I HN -0.002 nan 8.210 nan 0.000 0.461 101 K N 2.988 123.394 120.400 0.011 0.000 2.172 101 K HA 0.663 4.983 4.320 0.000 0.000 0.276 101 K C -0.357 176.249 176.600 0.011 0.000 1.013 101 K CA -0.323 55.970 56.287 0.010 0.000 0.913 101 K CB 1.396 33.901 32.500 0.008 0.000 1.055 101 K HN 0.719 nan 8.250 nan 0.000 0.461 102 A N 3.038 125.864 122.820 0.009 0.000 2.288 102 A HA 0.504 4.824 4.320 0.000 0.000 0.320 102 A C -0.695 176.889 177.584 -0.000 0.000 1.217 102 A CA -0.623 51.418 52.037 0.006 0.000 0.840 102 A CB 0.533 19.538 19.000 0.008 0.000 1.179 102 A HN 0.748 nan 8.150 nan 0.000 0.504 103 R N 2.391 122.887 120.500 -0.007 0.000 2.494 103 R HA 0.644 4.984 4.340 0.000 0.000 0.305 103 R C -1.640 174.642 176.300 -0.030 0.000 0.959 103 R CA -0.336 55.755 56.100 -0.014 0.000 0.864 103 R CB 1.582 31.876 30.300 -0.009 0.000 1.159 103 R HN 0.479 nan 8.270 nan 0.000 0.446 104 V N 6.504 126.393 119.914 -0.041 0.000 2.513 104 V HA 0.522 4.642 4.120 0.000 0.000 0.299 104 V C 0.049 176.097 176.094 -0.076 0.000 1.035 104 V CA -0.698 61.558 62.300 -0.073 0.000 0.889 104 V CB 1.556 33.328 31.823 -0.085 0.000 0.988 104 V HN 0.753 nan 8.190 nan 0.000 0.440 105 I N 1.653 122.163 120.570 -0.099 0.000 2.769 105 I HA 0.711 4.881 4.170 0.000 0.000 0.298 105 I C -0.751 175.274 176.117 -0.153 0.000 1.128 105 I CA -1.042 60.204 61.300 -0.090 0.000 1.031 105 I CB 2.284 40.249 38.000 -0.058 0.000 1.235 105 I HN 0.625 nan 8.210 nan 0.000 0.423 106 R N 4.170 124.571 120.500 -0.166 0.000 2.312 106 R HA 0.668 5.008 4.340 0.000 0.000 0.311 106 R C -1.438 174.561 176.300 -0.502 0.000 1.004 106 R CA -0.262 55.630 56.100 -0.346 0.000 0.902 106 R CB 1.323 31.401 30.300 -0.370 0.000 1.073 106 R HN 0.885 nan 8.270 nan 0.000 0.457 107 C N 4.047 123.029 119.300 -0.531 0.000 2.454 107 C HA 0.545 5.005 4.460 0.000 0.000 0.336 107 C C 0.337 175.000 174.990 -0.545 0.000 1.189 107 C CA -0.526 58.257 59.018 -0.391 0.000 1.877 107 C CB 0.765 28.419 27.740 -0.144 0.000 2.348 107 C HN 0.974 nan 8.230 nan 0.000 0.508 108 F N -0.606 119.363 119.950 0.032 0.000 2.856 108 F HA 0.192 4.719 4.527 0.000 0.000 0.338 108 F C 1.977 177.794 175.800 0.028 0.000 1.005 108 F CA -0.154 57.869 58.000 0.039 0.000 1.155 108 F CB -0.069 38.950 39.000 0.033 0.000 1.010 108 F HN 0.466 nan 8.300 nan 0.000 0.587 109 K N 0.214 120.723 120.400 0.181 0.000 2.288 109 K HA 0.062 4.382 4.320 0.000 0.000 0.201 109 K C 0.573 177.195 176.600 0.037 0.000 1.048 109 K CA 0.951 57.293 56.287 0.093 0.000 0.956 109 K CB 0.139 32.677 32.500 0.063 0.000 0.746 109 K HN 0.101 nan 8.250 nan 0.000 0.461 110 S N -0.886 114.844 115.700 0.051 0.000 2.535 110 S HA 0.147 4.617 4.470 0.000 0.000 0.272 110 S C 0.116 174.775 174.600 0.099 0.000 1.149 110 S CA -0.804 57.421 58.200 0.041 0.000 0.888 110 S CB 1.679 64.863 63.200 -0.026 0.000 1.110 110 S HN 0.130 nan 8.310 nan 0.000 0.463 111 S N 1.622 117.398 115.700 0.126 0.000 2.548 111 S HA 0.135 4.605 4.470 0.000 0.000 0.215 111 S C 0.410 175.189 174.600 0.298 0.000 0.976 111 S CA -0.163 58.142 58.200 0.176 0.000 0.908 111 S CB -0.283 62.975 63.200 0.096 0.000 0.781 111 S HN 0.782 nan 8.310 nan 0.000 0.519 112 D N 1.803 122.372 120.400 0.283 0.000 2.450 112 D HA 0.038 4.678 4.640 0.000 0.000 0.247 112 D C 1.213 177.635 176.300 0.203 0.000 1.162 112 D CA 0.069 54.229 54.000 0.267 0.000 0.879 112 D CB 1.525 42.533 40.800 0.347 0.000 1.163 112 D HN -0.003 nan 8.370 nan 0.000 0.472 113 V N 5.040 125.028 119.914 0.124 0.000 2.332 113 V HA -0.283 3.837 4.120 0.000 0.000 0.248 113 V C 2.307 178.438 176.094 0.062 0.000 1.055 113 V CA 2.524 64.875 62.300 0.084 0.000 1.038 113 V CB -0.455 31.406 31.823 0.063 0.000 0.651 113 V HN 0.767 nan 8.190 nan 0.000 0.450 114 A N -0.839 122.002 122.820 0.035 0.000 1.883 114 A HA -0.218 4.102 4.320 0.000 0.000 0.217 114 A C 2.022 179.492 177.584 -0.190 0.000 1.186 114 A CA 2.273 54.267 52.037 -0.072 0.000 0.624 114 A CB -0.860 18.026 19.000 -0.190 0.000 0.822 114 A HN 0.561 nan 8.150 nan 0.000 0.444 115 F N -0.581 119.364 119.950 -0.008 0.000 2.259 115 F HA -0.095 4.432 4.527 0.000 0.000 0.298 115 F C 2.412 178.184 175.800 -0.047 0.000 1.088 115 F CA 1.116 59.095 58.000 -0.036 0.000 1.358 115 F CB -0.325 38.673 39.000 -0.003 0.000 1.040 115 F HN 0.021 nan 8.300 nan 0.000 0.505 116 V N 0.206 120.201 119.914 0.134 0.000 2.252 116 V HA -0.387 3.733 4.120 0.000 0.000 0.249 116 V C 2.594 178.678 176.094 -0.018 0.000 1.056 116 V CA 2.078 64.403 62.300 0.041 0.000 1.022 116 V CB -1.271 30.565 31.823 0.021 0.000 0.641 116 V HN 0.377 nan 8.190 nan 0.000 0.445 117 A N -0.597 122.202 122.820 -0.035 0.000 1.908 117 A HA -0.181 4.139 4.320 0.000 0.000 0.218 117 A C 2.389 179.879 177.584 -0.158 0.000 1.181 117 A CA 2.118 54.117 52.037 -0.063 0.000 0.627 117 A CB -0.779 18.227 19.000 0.010 0.000 0.818 117 A HN 0.336 nan 8.150 nan 0.000 0.445 118 V N 0.477 120.224 119.914 -0.278 0.000 2.324 118 V HA -0.315 3.805 4.120 0.000 0.000 0.250 118 V C 2.435 178.455 176.094 -0.122 0.000 1.060 118 V CA 2.371 64.484 62.300 -0.312 0.000 1.042 118 V CB -0.885 30.760 31.823 -0.297 0.000 0.650 118 V HN 0.647 nan 8.190 nan 0.000 0.450 119 E N 0.104 120.278 120.200 -0.044 0.000 2.118 119 E HA -0.198 4.152 4.350 0.000 0.000 0.195 119 E C 2.272 178.856 176.600 -0.027 0.000 0.992 119 E CA 1.411 57.805 56.400 -0.009 0.000 0.804 119 E CB -0.416 29.293 29.700 0.016 0.000 0.741 119 E HN 0.681 nan 8.360 nan 0.000 0.458 120 G N 1.842 110.615 108.800 -0.045 0.000 2.430 120 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 120 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 120 G C 1.299 176.178 174.900 -0.034 0.000 1.146 120 G CA 0.610 45.687 45.100 -0.038 0.000 0.793 120 G HN 0.364 nan 8.290 nan 0.000 0.537 121 N N 0.248 118.915 118.700 -0.056 0.000 2.396 121 N HA -0.057 4.683 4.740 0.000 0.000 0.180 121 N C 2.064 177.557 175.510 -0.029 0.000 1.028 121 N CA 0.163 53.191 53.050 -0.037 0.000 0.893 121 N CB -0.292 38.168 38.487 -0.045 0.000 0.967 121 N HN 0.213 nan 8.380 nan 0.000 0.440 122 R N 0.442 120.920 120.500 -0.036 0.000 2.092 122 R HA 0.089 4.429 4.340 0.000 0.000 0.231 122 R C 1.667 177.962 176.300 -0.009 0.000 1.119 122 R CA 0.966 57.054 56.100 -0.020 0.000 0.970 122 R CB -0.071 30.219 30.300 -0.015 0.000 0.864 122 R HN 0.302 nan 8.270 nan 0.000 0.440 123 L N 0.079 121.297 121.223 -0.008 0.000 2.607 123 L HA 0.143 4.483 4.340 0.000 0.000 0.228 123 L C 0.665 177.534 176.870 -0.002 0.000 1.123 123 L CA -0.248 54.591 54.840 -0.003 0.000 0.890 123 L CB 0.626 42.684 42.059 -0.001 0.000 1.103 123 L HN -0.074 nan 8.230 nan 0.000 0.468 124 S N 0.166 115.864 115.700 -0.002 0.000 2.474 124 S HA 0.280 4.750 4.470 0.000 0.000 0.276 124 S C 1.481 176.085 174.600 0.007 0.000 1.227 124 S CA -0.161 58.041 58.200 0.003 0.000 1.050 124 S CB 1.459 64.663 63.200 0.006 0.000 0.939 124 S HN 0.370 nan 8.310 nan 0.000 0.490 125 G N 3.058 111.863 108.800 0.008 0.000 2.462 125 G HA2 -0.192 3.768 3.960 0.000 0.000 0.220 125 G HA3 -0.192 3.768 3.960 0.000 0.000 0.220 125 G C 1.506 176.414 174.900 0.014 0.000 1.121 125 G CA 1.041 46.147 45.100 0.010 0.000 0.758 125 G HN 0.902 nan 8.290 nan 0.000 0.559 126 S N -1.043 114.668 115.700 0.018 0.000 2.524 126 S HA 0.367 4.837 4.470 0.000 0.000 0.216 126 S C 1.958 176.572 174.600 0.025 0.000 0.987 126 S CA 0.968 59.183 58.200 0.025 0.000 0.909 126 S CB 0.043 63.264 63.200 0.035 0.000 0.781 126 S HN 1.516 nan 8.310 nan 0.000 0.521 127 G N 0.901 109.712 108.800 0.018 0.000 2.184 127 G HA2 -0.200 3.760 3.960 0.000 0.000 0.264 127 G HA3 -0.200 3.760 3.960 0.000 0.000 0.264 127 G C -0.088 174.824 174.900 0.020 0.000 0.975 127 G CA 0.363 45.471 45.100 0.015 0.000 0.642 127 G HN 0.503 nan 8.290 nan 0.000 0.536 128 I N 1.652 122.239 120.570 0.029 0.000 2.392 128 I HA 0.694 4.864 4.170 0.000 0.000 0.295 128 I C 0.706 176.844 176.117 0.035 0.000 0.985 128 I CA -1.232 60.091 61.300 0.037 0.000 1.221 128 I CB 1.315 39.356 38.000 0.068 0.000 1.366 128 I HN 0.504 nan 8.210 nan 0.000 0.467 129 S N 6.217 121.941 115.700 0.041 0.000 2.595 129 S HA 0.829 5.299 4.470 0.000 0.000 0.281 129 S C -0.848 173.784 174.600 0.053 0.000 1.117 129 S CA -0.805 57.415 58.200 0.033 0.000 0.873 129 S CB 2.075 65.281 63.200 0.010 0.000 1.108 129 S HN 0.324 nan 8.310 nan 0.000 0.477 130 I N 1.526 122.117 120.570 0.035 0.000 2.410 130 I HA 0.551 4.721 4.170 0.000 0.000 0.286 130 I C 0.542 176.661 176.117 0.005 0.000 1.009 130 I CA -0.709 60.617 61.300 0.043 0.000 1.111 130 I CB 1.736 39.765 38.000 0.048 0.000 1.262 130 I HN 0.897 nan 8.210 nan 0.000 0.443 131 G N 7.207 116.023 108.800 0.025 0.000 2.348 131 G HA2 0.787 4.747 3.960 0.000 0.000 0.312 131 G HA3 0.787 4.747 3.960 0.000 0.000 0.312 131 G C -0.679 174.223 174.900 0.003 0.000 1.126 131 G CA -0.371 44.726 45.100 -0.005 0.000 0.865 131 G HN 0.529 nan 8.290 nan 0.000 0.474 132 I N 1.243 121.775 120.570 -0.064 0.000 2.534 132 I HA 0.235 4.405 4.170 0.000 0.000 0.288 132 I C -0.227 175.871 176.117 -0.032 0.000 1.077 132 I CA -0.656 60.618 61.300 -0.043 0.000 1.051 132 I CB 2.358 40.263 38.000 -0.158 0.000 1.234 132 I HN 0.379 nan 8.210 nan 0.000 0.425 133 Q N 2.769 122.627 119.800 0.097 0.000 2.260 133 Q HA 0.337 4.677 4.340 0.000 0.000 0.242 133 Q C 0.854 177.004 176.000 0.250 0.000 0.932 133 Q CA -0.502 55.397 55.803 0.160 0.000 0.891 133 Q CB 1.828 30.667 28.738 0.167 0.000 1.222 133 Q HN 0.649 nan 8.270 nan 0.000 0.453 134 S N 1.107 116.958 115.700 0.252 0.000 2.402 134 S HA -0.188 4.282 4.470 0.000 0.000 0.233 134 S C 1.390 176.143 174.600 0.256 0.000 1.030 134 S CA 1.646 59.963 58.200 0.195 0.000 1.003 134 S CB -0.069 63.267 63.200 0.228 0.000 0.813 134 S HN 0.530 nan 8.310 nan 0.000 0.477 135 K N 0.288 120.817 120.400 0.215 0.000 2.486 135 K HA 0.246 4.566 4.320 0.000 0.000 0.194 135 K C 1.368 178.072 176.600 0.174 0.000 1.033 135 K CA 0.879 57.273 56.287 0.177 0.000 1.004 135 K CB -0.059 32.529 32.500 0.146 0.000 0.798 135 K HN 0.372 nan 8.250 nan 0.000 0.495 136 G N 0.610 109.539 108.800 0.216 0.000 2.316 136 G HA2 -0.222 3.738 3.960 0.000 0.000 0.203 136 G HA3 -0.222 3.738 3.960 0.000 0.000 0.203 136 G C 0.196 175.242 174.900 0.243 0.000 0.999 136 G CA -0.078 45.184 45.100 0.271 0.000 0.649 136 G HN 0.299 nan 8.290 nan 0.000 0.489 137 T N 2.436 117.087 114.554 0.162 0.000 2.933 137 T HA 0.457 4.807 4.350 0.000 0.000 0.306 137 T C 0.178 174.968 174.700 0.149 0.000 1.045 137 T CA 1.395 63.572 62.100 0.128 0.000 1.143 137 T CB 1.054 69.973 68.868 0.085 0.000 1.003 137 T HN 0.473 nan 8.240 nan 0.000 0.540 138 T N 2.101 116.754 114.554 0.165 0.000 2.916 138 T HA 0.605 4.955 4.350 0.000 0.000 0.305 138 T C -1.173 173.674 174.700 0.244 0.000 1.119 138 T CA -0.636 61.576 62.100 0.187 0.000 1.008 138 T CB 2.020 70.980 68.868 0.155 0.000 1.129 138 T HN 0.523 nan 8.240 nan 0.000 0.480 139 V N 3.400 123.424 119.914 0.182 0.000 2.808 139 V HA 0.618 4.738 4.120 0.000 0.000 0.308 139 V C -1.510 174.660 176.094 0.128 0.000 1.099 139 V CA -0.993 61.389 62.300 0.137 0.000 0.920 139 V CB 1.549 33.411 31.823 0.065 0.000 1.014 139 V HN 0.875 nan 8.190 nan 0.000 0.425 140 I N 7.101 127.732 120.570 0.102 0.000 2.304 140 I HA 0.488 4.658 4.170 0.000 0.000 0.291 140 I C -0.088 175.988 176.117 -0.068 0.000 1.018 140 I CA -0.385 60.949 61.300 0.056 0.000 1.260 140 I CB 0.746 38.806 38.000 0.101 0.000 1.390 140 I HN 0.634 nan 8.210 nan 0.000 0.475 141 H N 5.725 124.749 119.070 -0.076 0.000 2.754 141 H HA 0.546 5.102 4.556 0.000 0.000 0.352 141 H C -1.264 173.997 175.328 -0.112 0.000 1.213 141 H CA -0.604 55.380 56.048 -0.106 0.000 1.244 141 H CB 2.412 32.121 29.762 -0.089 0.000 1.843 141 H HN 0.596 nan 8.280 nan 0.000 0.587 142 Q N 1.985 121.928 119.800 0.238 0.000 2.280 142 Q HA 0.148 4.488 4.340 0.000 0.000 0.259 142 Q C -1.436 174.630 176.000 0.110 0.000 0.964 142 Q CA -0.738 55.114 55.803 0.081 0.000 0.844 142 Q CB 1.792 30.495 28.738 -0.058 0.000 1.334 142 Q HN 0.652 nan 8.270 nan 0.000 0.423 143 Q N 2.326 122.152 119.800 0.043 0.000 2.398 143 Q HA 0.181 4.521 4.340 0.000 0.000 0.329 143 Q C 0.830 176.840 176.000 0.018 0.000 1.079 143 Q CA 2.442 58.254 55.803 0.015 0.000 1.041 143 Q CB -0.026 28.715 28.738 0.004 0.000 1.084 143 Q HN 0.968 nan 8.270 nan 0.000 0.386 144 G N 2.969 111.778 108.800 0.014 0.000 2.279 144 G HA2 -0.249 3.711 3.960 0.000 0.000 0.223 144 G HA3 -0.249 3.711 3.960 0.000 0.000 0.223 144 G C -0.040 174.871 174.900 0.019 0.000 1.015 144 G CA -0.053 45.054 45.100 0.011 0.000 0.621 144 G HN 0.579 nan 8.290 nan 0.000 0.506 145 L N 2.764 124.015 121.223 0.047 0.000 2.456 145 L HA 0.325 4.665 4.340 0.000 0.000 0.272 145 L C -1.424 175.499 176.870 0.087 0.000 1.189 145 L CA -1.589 53.285 54.840 0.057 0.000 0.846 145 L CB 0.259 42.347 42.059 0.048 0.000 1.111 145 L HN 0.033 nan 8.230 nan 0.000 0.475 146 P HA 0.038 nan 4.420 nan 0.000 0.268 146 P C -2.101 175.220 177.300 0.035 0.000 1.208 146 P CA -1.041 62.068 63.100 0.015 0.000 0.777 146 P CB 0.002 31.698 31.700 -0.007 0.000 0.875 147 P HA -0.107 nan 4.420 nan 0.000 0.216 147 P C 0.930 178.168 177.300 -0.103 0.000 1.153 147 P CA 1.536 64.476 63.100 -0.267 0.000 0.858 147 P CB -0.079 31.204 31.700 -0.695 0.000 0.789 148 L N -1.871 119.282 121.223 -0.115 0.000 2.653 148 L HA 0.154 4.494 4.340 0.000 0.000 0.232 148 L C 0.974 177.799 176.870 -0.075 0.000 1.169 148 L CA -0.019 54.769 54.840 -0.086 0.000 0.951 148 L CB -0.312 41.712 42.059 -0.058 0.000 1.181 148 L HN -0.054 nan 8.230 nan 0.000 0.460 149 S N 0.461 116.116 115.700 -0.075 0.000 2.722 149 S HA 0.610 5.080 4.470 0.000 0.000 0.292 149 S C -0.375 173.978 174.600 -0.412 0.000 1.135 149 S CA -0.612 57.487 58.200 -0.168 0.000 1.003 149 S CB 1.296 64.422 63.200 -0.123 0.000 1.067 149 S HN 0.522 nan 8.310 nan 0.000 0.546 150 N N 0.488 118.931 118.700 -0.428 0.000 3.179 150 N HA 0.231 4.971 4.740 0.000 0.000 0.250 150 N C -0.044 175.227 175.510 -0.399 0.000 1.507 150 N CA -0.721 51.968 53.050 -0.600 0.000 0.883 150 N CB 0.482 38.689 38.487 -0.467 0.000 1.435 150 N HN 0.405 nan 8.380 nan 0.000 0.532 151 L N -0.398 120.583 121.223 -0.404 0.000 2.130 151 L HA 0.228 4.568 4.340 0.000 0.000 0.200 151 L C 0.249 176.962 176.870 -0.262 0.000 1.075 151 L CA 1.120 55.728 54.840 -0.386 0.000 0.768 151 L CB -0.126 41.545 42.059 -0.648 0.000 0.933 151 L HN 0.567 nan 8.230 nan 0.000 0.451 152 E N -0.236 119.832 120.200 -0.220 0.000 2.356 152 E HA 0.492 4.842 4.350 0.000 0.000 0.275 152 E C -1.691 174.697 176.600 -0.353 0.000 0.904 152 E CA -0.644 55.611 56.400 -0.241 0.000 0.757 152 E CB 3.202 32.865 29.700 -0.062 0.000 1.232 152 E HN -0.157 nan 8.360 nan 0.000 0.442 153 L N 2.045 122.888 121.223 -0.633 0.000 2.408 153 L HA 0.535 4.875 4.340 0.000 0.000 0.268 153 L C -1.844 174.457 176.870 -0.948 0.000 0.986 153 L CA -0.395 54.125 54.840 -0.533 0.000 0.820 153 L CB 1.109 42.989 42.059 -0.299 0.000 1.303 153 L HN 0.487 nan 8.230 nan 0.000 0.411 154 F N 6.275 126.192 119.950 -0.055 0.000 2.366 154 F HA 0.464 4.991 4.527 0.000 0.000 0.357 154 F C -1.656 174.114 175.800 -0.051 0.000 1.107 154 F CA -1.262 56.698 58.000 -0.067 0.000 1.208 154 F CB 0.852 39.786 39.000 -0.109 0.000 1.464 154 F HN 0.419 nan 8.300 nan 0.000 0.501 155 P HA 0.005 nan 4.420 nan 0.000 0.255 155 P C -0.351 176.960 177.300 0.019 0.000 1.248 155 P CA 0.482 63.581 63.100 -0.002 0.000 0.807 155 P CB 0.471 32.145 31.700 -0.044 0.000 1.150 156 Q N -0.298 119.523 119.800 0.035 0.000 2.907 156 Q HA 0.477 4.817 4.340 0.000 0.000 0.262 156 Q C 0.984 176.993 176.000 0.016 0.000 0.997 156 Q CA -0.449 55.370 55.803 0.027 0.000 0.797 156 Q CB 1.292 30.046 28.738 0.027 0.000 1.228 156 Q HN -0.049 nan 8.270 nan 0.000 0.466 157 A N 2.615 125.443 122.820 0.014 0.000 1.927 157 A HA -0.150 4.170 4.320 0.000 0.000 0.220 157 A C -0.615 176.934 177.584 -0.058 0.000 1.185 157 A CA 1.549 53.589 52.037 0.006 0.000 0.639 157 A CB -1.108 17.914 19.000 0.037 0.000 0.820 157 A HN 0.463 nan 8.150 nan 0.000 0.451 158 P HA -0.111 nan 4.420 nan 0.000 0.223 158 P C 1.055 178.282 177.300 -0.123 0.000 1.144 158 P CA 0.797 63.729 63.100 -0.281 0.000 0.783 158 P CB -0.114 31.240 31.700 -0.576 0.000 0.771 159 L N -2.349 118.839 121.223 -0.058 0.000 2.446 159 L HA 0.073 4.413 4.340 0.000 0.000 0.219 159 L C 1.038 177.883 176.870 -0.041 0.000 1.116 159 L CA 0.016 54.840 54.840 -0.025 0.000 0.844 159 L CB -0.524 41.536 42.059 0.002 0.000 0.970 159 L HN -0.021 nan 8.230 nan 0.000 0.457 160 L N 1.059 122.239 121.223 -0.072 0.000 2.416 160 L HA 0.137 4.477 4.340 0.000 0.000 0.272 160 L C 0.776 177.620 176.870 -0.044 0.000 1.161 160 L CA -0.032 54.708 54.840 -0.168 0.000 0.845 160 L CB 0.837 42.664 42.059 -0.387 0.000 1.119 160 L HN 0.176 nan 8.230 nan 0.000 0.464 161 T N -0.794 113.734 114.554 -0.043 0.000 2.938 161 T HA 0.426 4.776 4.350 0.000 0.000 0.285 161 T C 1.190 176.004 174.700 0.191 0.000 1.028 161 T CA -0.950 61.190 62.100 0.066 0.000 1.005 161 T CB 1.188 70.071 68.868 0.025 0.000 1.157 161 T HN 0.433 nan 8.240 nan 0.000 0.550 162 L N 0.202 121.527 121.223 0.170 0.000 2.127 162 L HA -0.101 4.239 4.340 0.000 0.000 0.211 162 L C 2.750 179.694 176.870 0.123 0.000 1.089 162 L CA 1.553 56.497 54.840 0.173 0.000 0.757 162 L CB -0.720 41.377 42.059 0.063 0.000 0.899 162 L HN 0.787 nan 8.230 nan 0.000 0.434 163 E N -0.580 119.654 120.200 0.057 0.000 2.072 163 E HA -0.153 4.197 4.350 0.000 0.000 0.191 163 E C 2.056 178.646 176.600 -0.017 0.000 0.985 163 E CA 1.632 58.043 56.400 0.018 0.000 0.801 163 E CB -0.338 29.363 29.700 0.002 0.000 0.750 163 E HN 0.366 nan 8.360 nan 0.000 0.452 164 T N 0.618 115.132 114.554 -0.068 0.000 2.665 164 T HA -0.220 4.130 4.350 0.000 0.000 0.268 164 T C 1.516 176.054 174.700 -0.270 0.000 1.035 164 T CA 1.549 63.524 62.100 -0.208 0.000 1.151 164 T CB -0.536 68.132 68.868 -0.334 0.000 0.862 164 T HN 0.188 nan 8.240 nan 0.000 0.438 165 Y N 1.164 121.369 120.300 -0.159 0.000 2.165 165 Y HA -0.072 4.478 4.550 0.000 0.000 0.286 165 Y C 2.806 178.640 175.900 -0.110 0.000 1.155 165 Y CA 0.934 58.945 58.100 -0.148 0.000 1.164 165 Y CB -0.267 38.145 38.460 -0.079 0.000 0.978 165 Y HN 0.014 nan 8.280 nan 0.000 0.513 166 R N -0.038 120.509 120.500 0.078 0.000 2.080 166 R HA -0.220 4.120 4.340 0.000 0.000 0.236 166 R C 2.239 178.535 176.300 -0.006 0.000 1.137 166 R CA 1.649 57.769 56.100 0.032 0.000 0.943 166 R CB -0.347 29.967 30.300 0.023 0.000 0.846 166 R HN 0.269 nan 8.270 nan 0.000 0.431 167 Q N 0.807 120.585 119.800 -0.038 0.000 2.112 167 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 167 Q C 2.057 178.019 176.000 -0.063 0.000 0.987 167 Q CA 1.585 57.356 55.803 -0.053 0.000 0.858 167 Q CB -0.376 28.319 28.738 -0.070 0.000 0.905 167 Q HN 0.422 nan 8.270 nan 0.000 0.420 168 I N -0.806 119.685 120.570 -0.132 0.000 2.315 168 I HA -0.205 3.965 4.170 0.000 0.000 0.248 168 I C 2.057 178.170 176.117 -0.007 0.000 1.117 168 I CA 1.144 62.361 61.300 -0.138 0.000 1.404 168 I CB -0.421 37.370 38.000 -0.348 0.000 1.071 168 I HN 0.252 nan 8.210 nan 0.000 0.419 169 G N 0.229 109.031 108.800 0.004 0.000 2.421 169 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 169 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 169 G C 1.732 176.644 174.900 0.020 0.000 1.143 169 G CA 0.347 45.464 45.100 0.029 0.000 0.784 169 G HN 0.253 nan 8.290 nan 0.000 0.541 170 K N 0.132 120.532 120.400 0.000 0.000 2.025 170 K HA -0.052 4.268 4.320 0.000 0.000 0.207 170 K C 2.398 178.976 176.600 -0.037 0.000 1.049 170 K CA 1.190 57.467 56.287 -0.017 0.000 0.933 170 K CB -0.102 32.382 32.500 -0.027 0.000 0.714 170 K HN 0.124 nan 8.250 nan 0.000 0.438 171 N N 0.578 119.256 118.700 -0.038 0.000 2.149 171 N HA -0.171 4.569 4.740 0.000 0.000 0.188 171 N C 1.438 176.902 175.510 -0.076 0.000 1.019 171 N CA 1.342 54.317 53.050 -0.126 0.000 0.857 171 N CB -0.263 38.218 38.487 -0.010 0.000 0.997 171 N HN 0.241 nan 8.380 nan 0.000 0.426 172 A N 0.811 123.714 122.820 0.139 0.000 1.841 172 A HA -0.074 4.246 4.320 0.000 0.000 0.216 172 A C 2.342 180.015 177.584 0.149 0.000 1.199 172 A CA 2.235 54.419 52.037 0.244 0.000 0.621 172 A CB -1.370 17.723 19.000 0.154 0.000 0.835 172 A HN 0.314 nan 8.150 nan 0.000 0.445 173 A N -0.058 122.799 122.820 0.061 0.000 1.903 173 A HA -0.269 4.051 4.320 0.000 0.000 0.219 173 A C 2.221 179.809 177.584 0.007 0.000 1.191 173 A CA 1.948 54.004 52.037 0.032 0.000 0.638 173 A CB -0.650 18.356 19.000 0.010 0.000 0.823 173 A HN 0.601 nan 8.150 nan 0.000 0.451 174 R N -2.073 118.387 120.500 -0.066 0.000 2.120 174 R HA -0.162 4.178 4.340 0.000 0.000 0.234 174 R C 1.981 178.223 176.300 -0.097 0.000 1.123 174 R CA 1.606 57.633 56.100 -0.122 0.000 0.975 174 R CB -0.551 29.617 30.300 -0.219 0.000 0.866 174 R HN 0.660 nan 8.270 nan 0.000 0.446 175 Y N 0.931 121.238 120.300 0.011 0.000 2.200 175 Y HA -0.113 4.437 4.550 0.000 0.000 0.290 175 Y C 2.634 178.539 175.900 0.008 0.000 1.137 175 Y CA 0.937 59.042 58.100 0.009 0.000 1.163 175 Y CB -0.705 37.762 38.460 0.012 0.000 0.988 175 Y HN 0.082 nan 8.280 nan 0.000 0.518 176 A N -0.232 122.690 122.820 0.169 0.000 2.019 176 A HA -0.180 4.140 4.320 0.000 0.000 0.219 176 A C 2.025 179.646 177.584 0.062 0.000 1.164 176 A CA 1.618 53.712 52.037 0.096 0.000 0.644 176 A CB -0.494 18.549 19.000 0.073 0.000 0.805 176 A HN 0.373 nan 8.150 nan 0.000 0.449 177 K N -2.125 118.304 120.400 0.048 0.000 2.459 177 K HA 0.107 4.427 4.320 0.000 0.000 0.193 177 K C 0.214 176.832 176.600 0.029 0.000 1.030 177 K CA 0.083 56.386 56.287 0.026 0.000 1.026 177 K CB 0.284 32.787 32.500 0.005 0.000 0.809 177 K HN 0.179 nan 8.250 nan 0.000 0.504 178 R N 0.543 121.076 120.500 0.054 0.000 3.654 178 R HA -0.129 4.211 4.340 0.000 0.000 0.302 178 R C -1.205 175.118 176.300 0.039 0.000 1.166 178 R CA 0.584 56.718 56.100 0.058 0.000 0.810 178 R CB -2.479 27.845 30.300 0.040 0.000 1.323 178 R HN 0.360 nan 8.270 nan 0.000 0.478 179 E N -1.017 119.192 120.200 0.015 0.000 2.322 179 E HA 0.476 4.826 4.350 0.000 0.000 0.257 179 E C -0.139 176.453 176.600 -0.014 0.000 1.155 179 E CA -0.310 56.078 56.400 -0.020 0.000 0.936 179 E CB 0.717 30.378 29.700 -0.066 0.000 1.130 179 E HN 0.138 nan 8.360 nan 0.000 0.465 180 S N 2.411 118.094 115.700 -0.027 0.000 2.217 180 S HA 0.254 4.724 4.470 0.000 0.000 0.168 180 S C -2.249 172.312 174.600 -0.065 0.000 1.526 180 S CA -1.171 57.026 58.200 -0.006 0.000 1.150 180 S CB -0.062 63.152 63.200 0.024 0.000 1.158 180 S HN 0.347 nan 8.310 nan 0.000 0.473 181 P HA 0.074 nan 4.420 nan 0.000 0.270 181 P C -0.323 176.923 177.300 -0.090 0.000 1.223 181 P CA -0.340 62.649 63.100 -0.186 0.000 0.785 181 P CB 0.575 32.061 31.700 -0.357 0.000 0.923 182 Q N 1.447 121.213 119.800 -0.056 0.000 2.313 182 Q HA 0.160 4.500 4.340 0.000 0.000 0.266 182 Q C -1.947 174.058 176.000 0.007 0.000 0.989 182 Q CA -1.298 54.497 55.803 -0.014 0.000 0.890 182 Q CB 0.080 28.813 28.738 -0.010 0.000 1.200 182 Q HN 0.311 nan 8.270 nan 0.000 0.396 183 P HA -0.080 nan 4.420 nan 0.000 0.266 183 P C -0.704 176.649 177.300 0.088 0.000 1.193 183 P CA -0.034 63.116 63.100 0.084 0.000 0.770 183 P CB 0.387 32.119 31.700 0.053 0.000 0.836 184 V N 5.063 125.076 119.914 0.166 0.000 2.694 184 V HA -0.010 4.110 4.120 0.000 0.000 0.306 184 V C -1.728 174.452 176.094 0.143 0.000 1.054 184 V CA -0.787 61.619 62.300 0.177 0.000 1.161 184 V CB -0.801 31.211 31.823 0.315 0.000 0.916 184 V HN 0.613 nan 8.190 nan 0.000 0.490 185 P HA 0.047 nan 4.420 nan 0.000 0.265 185 P C -0.009 177.336 177.300 0.074 0.000 1.187 185 P CA 0.238 63.373 63.100 0.059 0.000 0.766 185 P CB 0.097 31.820 31.700 0.039 0.000 0.820 186 T N 4.004 118.580 114.554 0.037 0.000 2.853 186 T HA 0.191 4.541 4.350 0.000 0.000 0.298 186 T C 0.272 174.992 174.700 0.033 0.000 0.978 186 T CA 0.131 62.244 62.100 0.021 0.000 1.152 186 T CB -0.231 68.631 68.868 -0.010 0.000 0.914 186 T HN 0.181 nan 8.240 nan 0.000 0.539 187 L N 4.399 125.650 121.223 0.047 0.000 2.298 187 L HA 0.519 4.859 4.340 0.000 0.000 0.284 187 L C 0.106 176.992 176.870 0.027 0.000 1.013 187 L CA -0.698 54.167 54.840 0.042 0.000 0.824 187 L CB 1.012 43.106 42.059 0.059 0.000 1.221 187 L HN 0.570 nan 8.230 nan 0.000 0.418 188 N N 1.734 120.446 118.700 0.020 0.000 2.500 188 N HA 0.295 5.035 4.740 0.000 0.000 0.291 188 N C -1.831 173.692 175.510 0.022 0.000 1.092 188 N CA -0.502 52.558 53.050 0.016 0.000 0.890 188 N CB 1.695 40.186 38.487 0.006 0.000 1.466 188 N HN 0.432 nan 8.380 nan 0.000 0.507 189 D N 1.725 122.144 120.400 0.031 0.000 2.593 189 D HA 0.134 4.774 4.640 0.000 0.000 0.251 189 D C 0.864 177.187 176.300 0.039 0.000 1.140 189 D CA -0.422 53.600 54.000 0.037 0.000 0.855 189 D CB 1.484 42.314 40.800 0.051 0.000 1.267 189 D HN 0.547 nan 8.370 nan 0.000 0.532 190 Q N 3.317 123.135 119.800 0.030 0.000 2.364 190 Q HA -0.121 4.219 4.340 0.000 0.000 0.209 190 Q C 0.611 176.630 176.000 0.033 0.000 0.977 190 Q CA 0.812 56.631 55.803 0.026 0.000 0.885 190 Q CB -0.038 28.711 28.738 0.018 0.000 0.941 190 Q HN 0.498 nan 8.270 nan 0.000 0.464 191 M N -0.086 119.538 119.600 0.041 0.000 2.428 191 M HA 0.247 4.727 4.480 0.000 0.000 0.239 191 M C 1.809 178.151 176.300 0.071 0.000 1.121 191 M CA 0.337 55.661 55.300 0.041 0.000 1.019 191 M CB -0.296 32.322 32.600 0.030 0.000 1.485 191 M HN 0.270 nan 8.290 nan 0.000 0.484 192 A N 1.400 124.281 122.820 0.101 0.000 1.859 192 A HA -0.241 4.079 4.320 0.000 0.000 0.217 192 A C 2.329 180.018 177.584 0.175 0.000 1.198 192 A CA 2.366 54.506 52.037 0.172 0.000 0.629 192 A CB -0.707 18.366 19.000 0.120 0.000 0.830 192 A HN 0.530 nan 8.150 nan 0.000 0.446 193 R N -0.190 120.371 120.500 0.102 0.000 2.066 193 R HA -0.084 4.256 4.340 0.000 0.000 0.232 193 R C -0.775 175.558 176.300 0.055 0.000 1.131 193 R CA 1.649 57.799 56.100 0.084 0.000 0.955 193 R CB -1.408 28.924 30.300 0.054 0.000 0.851 193 R HN 0.354 nan 8.270 nan 0.000 0.432 194 P HA -0.205 nan 4.420 nan 0.000 0.216 194 P C 0.320 177.588 177.300 -0.054 0.000 1.154 194 P CA 2.053 65.149 63.100 -0.006 0.000 0.865 194 P CB -0.045 31.651 31.700 -0.007 0.000 0.789 195 K N -2.852 117.493 120.400 -0.092 0.000 2.243 195 K HA 0.002 4.322 4.320 0.000 0.000 0.201 195 K C 1.000 177.336 176.600 -0.440 0.000 1.051 195 K CA 1.194 57.283 56.287 -0.330 0.000 0.970 195 K CB -0.147 32.011 32.500 -0.570 0.000 0.755 195 K HN 0.260 nan 8.250 nan 0.000 0.465 196 Y N 0.577 120.892 120.300 0.025 0.000 2.563 196 Y HA 0.149 4.699 4.550 0.000 0.000 0.250 196 Y C 2.068 177.989 175.900 0.034 0.000 1.126 196 Y CA -0.633 57.486 58.100 0.032 0.000 1.231 196 Y CB 0.496 38.978 38.460 0.036 0.000 1.288 196 Y HN 0.013 nan 8.280 nan 0.000 0.537 197 Q N 1.040 120.926 119.800 0.143 0.000 2.079 197 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 197 Q C 2.261 178.316 176.000 0.092 0.000 0.974 197 Q CA 1.802 57.668 55.803 0.105 0.000 0.840 197 Q CB 0.021 28.801 28.738 0.069 0.000 0.898 197 Q HN 0.444 nan 8.270 nan 0.000 0.430 198 A N 0.841 123.703 122.820 0.071 0.000 1.898 198 A HA -0.189 4.131 4.320 0.000 0.000 0.216 198 A C 1.976 179.610 177.584 0.082 0.000 1.181 198 A CA 1.616 53.690 52.037 0.062 0.000 0.620 198 A CB -0.388 18.634 19.000 0.036 0.000 0.819 198 A HN 0.336 nan 8.150 nan 0.000 0.442 199 K N -0.362 120.099 120.400 0.103 0.000 2.032 199 K HA -0.141 4.179 4.320 0.000 0.000 0.209 199 K C 2.510 179.195 176.600 0.141 0.000 1.048 199 K CA 1.543 57.909 56.287 0.132 0.000 0.927 199 K CB -0.231 32.389 32.500 0.201 0.000 0.712 199 K HN 0.484 nan 8.250 nan 0.000 0.441 200 S N 0.455 116.246 115.700 0.151 0.000 2.368 200 S HA -0.170 4.300 4.470 0.000 0.000 0.225 200 S C 2.064 176.748 174.600 0.140 0.000 1.030 200 S CA 1.342 59.623 58.200 0.134 0.000 0.999 200 S CB -0.255 63.012 63.200 0.112 0.000 0.844 200 S HN 0.364 nan 8.310 nan 0.000 0.459 201 A N 1.261 124.154 122.820 0.122 0.000 1.933 201 A HA 0.023 4.343 4.320 0.000 0.000 0.218 201 A C 2.136 179.806 177.584 0.144 0.000 1.175 201 A CA 1.552 53.670 52.037 0.136 0.000 0.628 201 A CB -0.753 18.307 19.000 0.100 0.000 0.814 201 A HN 0.660 nan 8.150 nan 0.000 0.444 202 I N -0.480 120.158 120.570 0.114 0.000 2.315 202 I HA -0.212 3.958 4.170 0.000 0.000 0.248 202 I C 2.227 178.410 176.117 0.110 0.000 1.117 202 I CA 0.876 62.234 61.300 0.097 0.000 1.404 202 I CB -0.294 37.753 38.000 0.078 0.000 1.071 202 I HN 0.270 nan 8.210 nan 0.000 0.419 203 L N -0.231 121.071 121.223 0.132 0.000 2.141 203 L HA -0.226 4.114 4.340 0.000 0.000 0.209 203 L C 2.702 179.675 176.870 0.172 0.000 1.094 203 L CA 1.268 56.191 54.840 0.140 0.000 0.763 203 L CB -0.853 41.291 42.059 0.143 0.000 0.908 203 L HN 0.400 nan 8.230 nan 0.000 0.437 204 H N 0.397 119.523 119.070 0.092 0.000 2.395 204 H HA -0.094 4.462 4.556 0.000 0.000 0.299 204 H C 2.386 177.767 175.328 0.089 0.000 1.070 204 H CA 1.362 57.466 56.048 0.093 0.000 1.356 204 H CB 0.330 30.142 29.762 0.083 0.000 1.401 204 H HN 0.265 nan 8.280 nan 0.000 0.524 205 I N 0.909 121.502 120.570 0.039 0.000 2.226 205 I HA -0.284 3.886 4.170 0.000 0.000 0.245 205 I C 2.493 178.591 176.117 -0.030 0.000 1.100 205 I CA 1.381 62.664 61.300 -0.027 0.000 1.374 205 I CB -0.079 37.941 38.000 0.032 0.000 1.057 205 I HN 0.201 nan 8.210 nan 0.000 0.413 206 K N 0.345 120.766 120.400 0.035 0.000 2.025 206 K HA -0.240 4.080 4.320 0.000 0.000 0.207 206 K C 2.061 178.748 176.600 0.146 0.000 1.049 206 K CA 1.653 57.989 56.287 0.082 0.000 0.933 206 K CB -0.194 32.373 32.500 0.112 0.000 0.714 206 K HN 0.271 nan 8.250 nan 0.000 0.438 207 E N 0.473 120.749 120.200 0.126 0.000 2.110 207 E HA -0.162 4.188 4.350 0.000 0.000 0.193 207 E C 1.467 178.151 176.600 0.141 0.000 0.988 207 E CA 1.454 57.967 56.400 0.188 0.000 0.804 207 E CB 0.058 29.839 29.700 0.136 0.000 0.745 207 E HN 0.100 nan 8.360 nan 0.000 0.458 208 T N 0.879 115.387 114.554 -0.076 0.000 2.977 208 T HA -0.081 4.269 4.350 0.000 0.000 0.271 208 T C 1.352 176.019 174.700 -0.056 0.000 1.105 208 T CA 0.834 62.855 62.100 -0.132 0.000 1.116 208 T CB -0.023 68.665 68.868 -0.300 0.000 0.878 208 T HN 0.102 nan 8.240 nan 0.000 0.509 209 K N 0.659 121.014 120.400 -0.075 0.000 2.283 209 K HA -0.002 4.318 4.320 0.000 0.000 0.202 209 K C 1.008 177.431 176.600 -0.295 0.000 1.048 209 K CA 0.962 57.114 56.287 -0.224 0.000 0.948 209 K CB -0.309 31.977 32.500 -0.357 0.000 0.742 209 K HN 0.540 nan 8.250 nan 0.000 0.458 210 Y N 0.402 120.725 120.300 0.038 0.000 2.461 210 Y HA 0.075 4.625 4.550 0.000 0.000 0.277 210 Y C 0.662 176.644 175.900 0.136 0.000 1.182 210 Y CA -0.520 57.633 58.100 0.089 0.000 1.276 210 Y CB 0.211 38.734 38.460 0.106 0.000 1.087 210 Y HN -0.338 nan 8.280 nan 0.000 0.519 211 V N 1.732 121.747 119.914 0.169 0.000 2.599 211 V HA 0.010 4.130 4.120 0.000 0.000 0.300 211 V C 0.120 176.296 176.094 0.137 0.000 1.034 211 V CA -0.121 62.270 62.300 0.152 0.000 1.115 211 V CB 0.690 32.553 31.823 0.066 0.000 0.934 211 V HN -0.075 nan 8.190 nan 0.000 0.485 212 V N 4.427 124.449 119.914 0.180 0.000 2.409 212 V HA 0.246 4.366 4.120 0.000 0.000 0.290 212 V C 0.257 176.388 176.094 0.063 0.000 1.017 212 V CA -0.600 61.750 62.300 0.082 0.000 0.841 212 V CB 1.730 33.554 31.823 0.000 0.000 1.003 212 V HN 0.909 nan 8.190 nan 0.000 0.426 213 T N 3.780 118.348 114.554 0.023 0.000 2.902 213 T HA 0.396 4.746 4.350 0.000 0.000 0.301 213 T C 1.271 175.973 174.700 0.003 0.000 1.012 213 T CA 1.473 63.578 62.100 0.009 0.000 1.151 213 T CB 0.687 69.549 68.868 -0.009 0.000 0.946 213 T HN 1.487 nan 8.240 nan 0.000 0.542 214 G N 3.005 111.810 108.800 0.008 0.000 2.184 214 G HA2 -0.265 3.695 3.960 0.000 0.000 0.264 214 G HA3 -0.265 3.695 3.960 0.000 0.000 0.264 214 G C 0.128 175.030 174.900 0.004 0.000 0.975 214 G CA 0.499 45.601 45.100 0.003 0.000 0.642 214 G HN 0.761 nan 8.290 nan 0.000 0.536 215 K N 0.923 121.332 120.400 0.015 0.000 2.264 215 K HA 0.391 4.711 4.320 0.000 0.000 0.277 215 K C 0.262 176.909 176.600 0.078 0.000 1.067 215 K CA -0.831 55.447 56.287 -0.015 0.000 0.900 215 K CB 0.124 32.542 32.500 -0.136 0.000 1.124 215 K HN 0.131 nan 8.250 nan 0.000 0.469 216 N N 4.355 123.088 118.700 0.055 0.000 2.395 216 N HA 0.062 4.802 4.740 0.000 0.000 0.246 216 N C -2.550 173.073 175.510 0.189 0.000 1.246 216 N CA -1.200 51.907 53.050 0.094 0.000 0.879 216 N CB 0.251 38.768 38.487 0.049 0.000 1.098 216 N HN 0.421 nan 8.380 nan 0.000 0.444 217 P HA 0.073 nan 4.420 nan 0.000 0.271 217 P C -0.509 176.903 177.300 0.187 0.000 1.216 217 P CA -0.060 63.164 63.100 0.206 0.000 0.776 217 P CB 0.564 32.309 31.700 0.074 0.000 0.881 218 Q N 1.825 121.782 119.800 0.261 0.000 2.257 218 Q HA 0.196 4.536 4.340 0.000 0.000 0.255 218 Q C -0.089 175.955 176.000 0.074 0.000 0.920 218 Q CA -0.318 55.595 55.803 0.184 0.000 0.927 218 Q CB 1.384 30.298 28.738 0.294 0.000 1.229 218 Q HN 0.475 nan 8.270 nan 0.000 0.433 219 E N 2.545 122.770 120.200 0.041 0.000 2.373 219 E HA 0.253 4.603 4.350 0.000 0.000 0.267 219 E C -0.793 175.802 176.600 -0.007 0.000 1.032 219 E CA -0.133 56.271 56.400 0.007 0.000 0.889 219 E CB 0.635 30.337 29.700 0.005 0.000 0.984 219 E HN 0.412 nan 8.360 nan 0.000 0.425 220 L N 3.870 125.072 121.223 -0.035 0.000 2.334 220 L HA 0.529 4.869 4.340 0.000 0.000 0.273 220 L C 0.145 176.983 176.870 -0.053 0.000 1.013 220 L CA -0.890 53.916 54.840 -0.056 0.000 0.816 220 L CB 1.738 43.736 42.059 -0.103 0.000 1.278 220 L HN 0.469 nan 8.230 nan 0.000 0.431 221 R N 1.631 122.097 120.500 -0.057 0.000 2.310 221 R HA 0.460 4.800 4.340 0.000 0.000 0.324 221 R C -1.340 174.924 176.300 -0.060 0.000 0.955 221 R CA -0.613 55.462 56.100 -0.040 0.000 0.830 221 R CB 1.520 31.808 30.300 -0.020 0.000 1.154 221 R HN 0.427 nan 8.270 nan 0.000 0.458 222 V N 4.401 124.296 119.914 -0.032 0.000 2.427 222 V HA 0.265 4.385 4.120 0.000 0.000 0.268 222 V C 1.056 177.204 176.094 0.089 0.000 1.046 222 V CA -0.529 61.776 62.300 0.007 0.000 0.970 222 V CB 0.517 32.396 31.823 0.094 0.000 1.001 222 V HN 0.876 nan 8.190 nan 0.000 0.476 223 A N 0.000 122.895 122.820 0.126 0.000 2.254 223 A HA 0.000 4.320 4.320 0.000 0.000 0.244 223 A CA 0.000 52.120 52.037 0.138 0.000 0.836 223 A CB 0.000 19.081 19.000 0.135 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486