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 1egv_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 0.000 175.081 174.900 0.301 0.000 0.946 46 G CA 0.000 45.204 45.100 0.173 0.000 0.502 47 F N -2.056 117.895 119.950 0.001 0.000 3.196 47 F HA 0.561 5.088 4.527 0.000 0.000 0.379 47 F C -0.975 174.841 175.800 0.028 0.000 1.175 47 F CA -0.584 57.425 58.000 0.014 0.000 0.940 47 F CB 0.455 39.465 39.000 0.017 0.000 1.548 47 F HN 0.296 nan 8.300 nan 0.000 0.508 48 L N 2.212 123.236 121.223 -0.331 0.000 2.385 48 L HA 0.644 4.984 4.340 0.000 0.000 0.273 48 L C -0.833 175.944 176.870 -0.155 0.000 0.990 48 L CA -0.665 53.948 54.840 -0.378 0.000 0.821 48 L CB 2.267 43.977 42.059 -0.582 0.000 1.279 48 L HN 0.031 nan 8.230 nan 0.000 0.412 49 T N 1.199 115.688 114.554 -0.107 0.000 2.864 49 T HA 0.224 4.574 4.350 0.000 0.000 0.299 49 T C -0.488 174.193 174.700 -0.032 0.000 1.011 49 T CA -0.568 61.503 62.100 -0.049 0.000 0.975 49 T CB 1.187 70.038 68.868 -0.029 0.000 0.962 49 T HN 0.621 nan 8.240 nan 0.000 0.448 50 E N 2.274 122.470 120.200 -0.007 0.000 2.351 50 E HA 0.260 4.610 4.350 0.000 0.000 0.266 50 E C 0.366 176.971 176.600 0.008 0.000 1.031 50 E CA -0.677 55.733 56.400 0.017 0.000 0.911 50 E CB 0.437 30.171 29.700 0.056 0.000 0.986 50 E HN 0.346 nan 8.360 nan 0.000 0.446 51 V N 1.867 121.784 119.914 0.005 0.000 2.776 51 V HA 0.661 4.781 4.120 0.000 0.000 0.332 51 V C 0.666 176.763 176.094 0.005 0.000 1.201 51 V CA 0.010 62.311 62.300 0.002 0.000 1.401 51 V CB -0.736 31.085 31.823 -0.003 0.000 1.552 51 V HN 1.061 nan 8.190 nan 0.000 0.605 52 G N 0.907 109.711 108.800 0.008 0.000 2.795 52 G HA2 -0.181 3.779 3.960 0.000 0.000 0.664 52 G HA3 -0.181 3.779 3.960 0.000 0.000 0.664 52 G C -0.428 174.480 174.900 0.012 0.000 1.381 52 G CA -0.214 44.888 45.100 0.004 0.000 0.853 52 G HN 0.805 nan 8.290 nan 0.000 0.545 53 E N 0.114 120.316 120.200 0.003 0.000 2.452 53 E HA 0.398 4.748 4.350 0.000 0.000 0.261 53 E C 1.091 177.702 176.600 0.019 0.000 0.987 53 E CA 0.458 56.865 56.400 0.012 0.000 0.926 53 E CB 0.460 30.157 29.700 -0.005 0.000 0.934 53 E HN 1.113 nan 8.360 nan 0.000 0.452 54 A N 3.954 126.793 122.820 0.032 0.000 2.440 54 A HA 0.230 4.550 4.320 0.000 0.000 0.251 54 A C 0.093 177.687 177.584 0.016 0.000 1.089 54 A CA -0.200 51.851 52.037 0.023 0.000 0.779 54 A CB 0.593 19.609 19.000 0.027 0.000 1.022 54 A HN 0.452 nan 8.150 nan 0.000 0.492 55 R N 1.392 121.897 120.500 0.010 0.000 2.598 55 R HA 0.261 4.601 4.340 0.000 0.000 0.279 55 R C -0.000 176.304 176.300 0.006 0.000 0.984 55 R CA -0.608 55.496 56.100 0.007 0.000 0.999 55 R CB 0.560 30.863 30.300 0.004 0.000 1.114 55 R HN 0.821 nan 8.270 nan 0.000 0.493 56 Q N 0.943 120.747 119.800 0.006 0.000 2.310 56 Q HA 0.054 4.394 4.340 0.000 0.000 0.315 56 Q C -0.129 175.874 176.000 0.005 0.000 1.081 56 Q CA 1.196 57.002 55.803 0.006 0.000 0.981 56 Q CB 0.451 29.192 28.738 0.005 0.000 1.184 56 Q HN 0.828 nan 8.270 nan 0.000 0.389 57 G N 1.629 110.432 108.800 0.005 0.000 2.569 57 G HA2 0.215 4.175 3.960 0.000 0.000 0.249 57 G HA3 0.215 4.175 3.960 0.000 0.000 0.249 57 G C 0.867 175.771 174.900 0.006 0.000 1.216 57 G CA 0.216 45.319 45.100 0.005 0.000 0.845 57 G HN 0.718 nan 8.290 nan 0.000 0.568 58 T N -1.588 112.970 114.554 0.005 0.000 3.053 58 T HA 0.111 4.461 4.350 0.000 0.000 0.236 58 T C 1.066 175.770 174.700 0.007 0.000 0.996 58 T CA 0.353 62.457 62.100 0.006 0.000 1.185 58 T CB -0.156 68.714 68.868 0.005 0.000 0.892 58 T HN 0.622 nan 8.240 nan 0.000 0.432 59 Q N 2.123 121.928 119.800 0.007 0.000 2.259 59 Q HA 0.191 4.531 4.340 0.000 0.000 0.249 59 Q C -0.367 175.640 176.000 0.011 0.000 0.914 59 Q CA -0.500 55.308 55.803 0.008 0.000 0.904 59 Q CB 1.040 29.783 28.738 0.007 0.000 1.213 59 Q HN 0.440 nan 8.270 nan 0.000 0.428 60 Q N 1.897 121.705 119.800 0.012 0.000 2.239 60 Q HA 0.096 4.436 4.340 0.000 0.000 0.219 60 Q C -0.786 175.225 176.000 0.019 0.000 0.901 60 Q CA 0.135 55.947 55.803 0.016 0.000 0.949 60 Q CB -0.283 28.465 28.738 0.016 0.000 1.038 60 Q HN 0.736 nan 8.270 nan 0.000 0.458 61 D N -0.555 119.855 120.400 0.016 0.000 2.992 61 D HA 0.060 4.700 4.640 0.000 0.000 0.372 61 D C -0.455 175.853 176.300 0.015 0.000 1.374 61 D CA -0.348 53.663 54.000 0.017 0.000 0.769 61 D CB 0.259 41.066 40.800 0.013 0.000 1.215 61 D HN 0.109 nan 8.370 nan 0.000 0.473 62 E N 0.242 120.452 120.200 0.016 0.000 2.314 62 E HA 0.477 4.827 4.350 0.000 0.000 0.272 62 E C -1.766 174.845 176.600 0.018 0.000 0.884 62 E CA -0.890 55.518 56.400 0.013 0.000 0.753 62 E CB 2.300 32.005 29.700 0.008 0.000 1.213 62 E HN -0.056 nan 8.360 nan 0.000 0.432 63 V N 4.642 124.565 119.914 0.016 0.000 2.417 63 V HA 0.414 4.534 4.120 0.000 0.000 0.291 63 V C 0.295 176.392 176.094 0.004 0.000 1.024 63 V CA -0.687 61.625 62.300 0.020 0.000 0.861 63 V CB 1.273 33.114 31.823 0.031 0.000 0.985 63 V HN 0.646 nan 8.190 nan 0.000 0.436 64 I N 5.307 125.878 120.570 0.001 0.000 2.428 64 I HA 0.411 4.581 4.170 0.000 0.000 0.296 64 I C -0.250 175.847 176.117 -0.033 0.000 0.985 64 I CA -0.240 61.048 61.300 -0.019 0.000 1.260 64 I CB 1.521 39.510 38.000 -0.020 0.000 1.389 64 I HN 0.451 nan 8.210 nan 0.000 0.484 65 I N 6.120 126.653 120.570 -0.062 0.000 2.307 65 I HA 0.395 4.565 4.170 0.000 0.000 0.289 65 I C 0.258 176.290 176.117 -0.142 0.000 1.021 65 I CA -0.324 60.913 61.300 -0.105 0.000 1.224 65 I CB 1.096 39.014 38.000 -0.137 0.000 1.376 65 I HN 0.549 nan 8.210 nan 0.000 0.470 66 A N 6.691 129.431 122.820 -0.133 0.000 2.289 66 A HA 0.670 4.990 4.320 0.000 0.000 0.298 66 A C -0.438 177.008 177.584 -0.229 0.000 1.208 66 A CA -0.386 51.563 52.037 -0.147 0.000 0.845 66 A CB 0.941 19.886 19.000 -0.092 0.000 1.125 66 A HN 0.495 nan 8.150 nan 0.000 0.517 67 V N 2.554 122.301 119.914 -0.280 0.000 2.555 67 V HA 0.619 4.739 4.120 0.000 0.000 0.302 67 V C 1.080 177.022 176.094 -0.253 0.000 1.038 67 V CA -0.003 62.059 62.300 -0.397 0.000 0.887 67 V CB 1.905 33.404 31.823 -0.540 0.000 0.991 67 V HN 1.214 nan 8.190 nan 0.000 0.434 68 G N 5.025 113.731 108.800 -0.156 0.000 2.614 68 G HA2 0.237 4.197 3.960 0.000 0.000 0.239 68 G HA3 0.237 4.197 3.960 0.000 0.000 0.239 68 G C -1.412 173.421 174.900 -0.112 0.000 1.240 68 G CA -0.671 44.383 45.100 -0.075 0.000 0.842 68 G HN 0.621 nan 8.290 nan 0.000 0.584 69 P HA 0.019 nan 4.420 nan 0.000 0.244 69 P C 0.715 177.950 177.300 -0.108 0.000 1.211 69 P CA 1.240 64.222 63.100 -0.198 0.000 0.760 69 P CB 0.443 32.115 31.700 -0.047 0.000 0.961 70 A N -1.540 121.248 122.820 -0.053 0.000 2.498 70 A HA 0.214 4.534 4.320 0.000 0.000 0.238 70 A C 0.364 177.946 177.584 -0.003 0.000 1.225 70 A CA -0.409 51.540 52.037 -0.147 0.000 0.978 70 A CB -0.641 18.309 19.000 -0.083 0.000 1.142 70 A HN 0.090 nan 8.150 nan 0.000 0.552 71 F N 2.019 121.916 119.950 -0.088 0.000 2.569 71 F HA 0.361 4.888 4.527 0.000 0.000 0.395 71 F C 1.452 177.278 175.800 0.043 0.000 1.028 71 F CA 1.569 59.519 58.000 -0.084 0.000 1.158 71 F CB 0.213 39.066 39.000 -0.245 0.000 1.023 71 F HN 0.491 nan 8.300 nan 0.000 0.547 72 G N 4.827 113.640 108.800 0.023 0.000 2.162 72 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 72 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 72 G C 0.410 175.391 174.900 0.135 0.000 0.976 72 G CA 0.581 45.843 45.100 0.270 0.000 0.655 72 G HN 0.670 nan 8.290 nan 0.000 0.533 73 L N -1.325 119.907 121.223 0.016 0.000 3.194 73 L HA 0.622 4.962 4.340 0.000 0.000 0.183 73 L C 2.844 179.660 176.870 -0.091 0.000 1.359 73 L CA 0.416 55.221 54.840 -0.057 0.000 1.759 73 L CB -1.111 40.869 42.059 -0.131 0.000 1.854 73 L HN 0.095 nan 8.230 nan 0.000 0.906 74 A N -0.622 122.086 122.820 -0.187 0.000 2.019 74 A HA -0.059 4.261 4.320 0.000 0.000 0.219 74 A C 0.937 178.495 177.584 -0.043 0.000 1.164 74 A CA 1.142 53.109 52.037 -0.116 0.000 0.644 74 A CB -0.355 18.554 19.000 -0.151 0.000 0.805 74 A HN 0.558 nan 8.150 nan 0.000 0.449 75 Q N -1.482 118.294 119.800 -0.039 0.000 2.353 75 Q HA 0.453 4.793 4.340 0.000 0.000 0.268 75 Q C 0.188 176.092 176.000 -0.159 0.000 1.045 75 Q CA 0.234 56.010 55.803 -0.046 0.000 0.811 75 Q CB 1.848 30.624 28.738 0.064 0.000 1.305 75 Q HN 0.387 nan 8.270 nan 0.000 0.447 76 T N -2.839 111.447 114.554 -0.447 0.000 2.986 76 T HA 0.282 4.632 4.350 0.000 0.000 0.264 76 T C 0.324 174.306 174.700 -1.197 0.000 0.964 76 T CA 0.130 61.811 62.100 -0.697 0.000 0.895 76 T CB 0.318 68.989 68.868 -0.328 0.000 1.163 76 T HN 0.396 nan 8.240 nan 0.000 0.517 77 V N 0.587 119.926 119.914 -0.960 0.000 3.102 77 V HA 0.823 4.943 4.120 0.000 0.000 0.312 77 V C -0.941 174.962 176.094 -0.320 0.000 1.135 77 V CA -1.308 60.629 62.300 -0.605 0.000 1.022 77 V CB 1.964 33.618 31.823 -0.281 0.000 1.056 77 V HN 0.430 nan 8.190 nan 0.000 0.436 78 N N 1.508 120.170 118.700 -0.063 0.000 2.448 78 N HA 0.266 5.006 4.740 0.000 0.000 0.274 78 N C 0.919 176.450 175.510 0.036 0.000 1.239 78 N CA -0.062 53.050 53.050 0.103 0.000 0.982 78 N CB 0.979 39.581 38.487 0.192 0.000 1.199 78 N HN 0.933 nan 8.380 nan 0.000 0.576 79 I N -0.449 120.146 120.570 0.041 0.000 2.399 79 I HA -0.228 3.942 4.170 0.000 0.000 0.254 79 I C 0.918 176.997 176.117 -0.065 0.000 1.146 79 I CA 1.352 62.646 61.300 -0.010 0.000 1.412 79 I CB 0.114 38.082 38.000 -0.054 0.000 1.076 79 I HN 0.479 nan 8.210 nan 0.000 0.432 80 V N -1.998 117.866 119.914 -0.082 0.000 3.319 80 V HA 0.597 4.717 4.120 0.000 0.000 0.317 80 V C 1.217 177.301 176.094 -0.017 0.000 1.411 80 V CA 0.240 62.498 62.300 -0.070 0.000 1.112 80 V CB -0.461 31.288 31.823 -0.123 0.000 1.031 80 V HN 0.490 nan 8.190 nan 0.000 0.448 81 G N 1.075 109.863 108.800 -0.020 0.000 2.232 81 G HA2 -0.217 3.743 3.960 0.000 0.000 0.226 81 G HA3 -0.217 3.743 3.960 0.000 0.000 0.226 81 G C 0.078 174.952 174.900 -0.042 0.000 0.996 81 G CA -0.061 45.019 45.100 -0.033 0.000 0.626 81 G HN 0.546 nan 8.290 nan 0.000 0.509 82 I N 3.469 124.034 120.570 -0.008 0.000 2.662 82 I HA 0.184 4.354 4.170 0.000 0.000 0.285 82 I C -1.707 174.386 176.117 -0.040 0.000 1.161 82 I CA -1.368 59.937 61.300 0.007 0.000 1.415 82 I CB 0.464 38.521 38.000 0.095 0.000 1.385 82 I HN -0.021 nan 8.210 nan 0.000 0.552 83 P HA 0.081 nan 4.420 nan 0.000 0.274 83 P C 0.328 177.545 177.300 -0.138 0.000 1.231 83 P CA -0.131 62.849 63.100 -0.200 0.000 0.790 83 P CB 0.491 32.060 31.700 -0.217 0.000 0.951 84 H N 1.922 120.773 119.070 -0.365 0.000 2.319 84 H HA -0.144 4.412 4.556 0.000 0.000 0.299 84 H C 1.496 176.653 175.328 -0.285 0.000 1.092 84 H CA 1.830 57.639 56.048 -0.400 0.000 1.302 84 H CB -0.608 28.678 29.762 -0.792 0.000 1.373 84 H HN 0.485 nan 8.280 nan 0.000 0.497 85 K N 0.051 120.047 120.400 -0.674 0.000 2.032 85 K HA -0.089 4.231 4.320 0.000 0.000 0.209 85 K C 2.423 178.945 176.600 -0.130 0.000 1.048 85 K CA 1.685 57.615 56.287 -0.594 0.000 0.927 85 K CB -0.109 31.964 32.500 -0.712 0.000 0.712 85 K HN 0.038 nan 8.250 nan 0.000 0.441 86 S N 1.107 116.728 115.700 -0.131 0.000 2.383 86 S HA -0.043 4.427 4.470 0.000 0.000 0.227 86 S C 2.006 176.590 174.600 -0.027 0.000 1.026 86 S CA 0.966 59.134 58.200 -0.054 0.000 0.981 86 S CB -0.278 62.893 63.200 -0.048 0.000 0.818 86 S HN 0.192 nan 8.310 nan 0.000 0.472 87 I N 0.921 121.455 120.570 -0.060 0.000 2.179 87 I HA -0.159 4.011 4.170 0.000 0.000 0.242 87 I C 2.051 178.093 176.117 -0.125 0.000 1.088 87 I CA 0.900 62.062 61.300 -0.229 0.000 1.357 87 I CB -0.341 37.416 38.000 -0.405 0.000 1.051 87 I HN 0.239 nan 8.210 nan 0.000 0.409 88 L N 0.540 121.806 121.223 0.072 0.000 2.083 88 L HA -0.167 4.173 4.340 0.000 0.000 0.209 88 L C 2.549 179.452 176.870 0.055 0.000 1.083 88 L CA 1.537 56.434 54.840 0.094 0.000 0.752 88 L CB -1.105 41.133 42.059 0.299 0.000 0.899 88 L HN 0.159 nan 8.230 nan 0.000 0.433 89 R N -0.187 120.350 120.500 0.060 0.000 2.143 89 R HA -0.209 4.131 4.340 0.000 0.000 0.239 89 R C 2.002 178.319 176.300 0.028 0.000 1.126 89 R CA 1.938 58.062 56.100 0.041 0.000 0.927 89 R CB -0.188 30.126 30.300 0.023 0.000 0.860 89 R HN 0.381 nan 8.270 nan 0.000 0.433 90 E N -0.088 120.129 120.200 0.028 0.000 2.208 90 E HA -0.085 4.265 4.350 0.000 0.000 0.193 90 E C 2.123 178.748 176.600 0.041 0.000 0.988 90 E CA 0.680 57.106 56.400 0.044 0.000 0.828 90 E CB -0.108 29.641 29.700 0.083 0.000 0.763 90 E HN 0.197 nan 8.360 nan 0.000 0.478 91 V N 1.556 121.483 119.914 0.023 0.000 2.270 91 V HA -0.221 3.899 4.120 0.000 0.000 0.245 91 V C 2.436 178.536 176.094 0.010 0.000 1.043 91 V CA 1.318 63.628 62.300 0.016 0.000 1.014 91 V CB -0.491 31.318 31.823 -0.024 0.000 0.645 91 V HN 0.148 nan 8.190 nan 0.000 0.447 92 I N 0.697 121.271 120.570 0.006 0.000 2.069 92 I HA -0.321 3.849 4.170 0.000 0.000 0.237 92 I C 2.775 178.899 176.117 0.011 0.000 1.053 92 I CA 1.851 63.156 61.300 0.008 0.000 1.311 92 I CB -0.758 37.251 38.000 0.015 0.000 1.030 92 I HN 0.300 nan 8.210 nan 0.000 0.398 93 A N 0.941 123.770 122.820 0.015 0.000 1.940 93 A HA -0.263 4.057 4.320 0.000 0.000 0.221 93 A C 2.400 179.990 177.584 0.010 0.000 1.190 93 A CA 2.379 54.424 52.037 0.014 0.000 0.647 93 A CB -1.686 17.324 19.000 0.016 0.000 0.821 93 A HN 0.558 nan 8.150 nan 0.000 0.457 94 G N -0.312 108.496 108.800 0.012 0.000 2.446 94 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 94 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 94 G C 1.512 176.414 174.900 0.004 0.000 1.168 94 G CA 1.230 46.335 45.100 0.008 0.000 0.771 94 G HN 0.503 nan 8.290 nan 0.000 0.551 95 I N 0.569 121.143 120.570 0.008 0.000 2.163 95 I HA -0.087 4.083 4.170 0.000 0.000 0.240 95 I C 2.786 178.906 176.117 0.005 0.000 1.081 95 I CA 1.233 62.538 61.300 0.008 0.000 1.353 95 I CB -0.298 37.709 38.000 0.011 0.000 1.054 95 I HN 0.213 nan 8.210 nan 0.000 0.407 96 E N 0.776 120.980 120.200 0.005 0.000 2.049 96 E HA -0.296 4.054 4.350 0.000 0.000 0.198 96 E C 2.068 178.670 176.600 0.002 0.000 1.007 96 E CA 1.620 58.023 56.400 0.005 0.000 0.809 96 E CB -0.462 29.242 29.700 0.006 0.000 0.749 96 E HN 0.557 nan 8.360 nan 0.000 0.450 97 E N 1.221 121.423 120.200 0.002 0.000 2.267 97 E HA -0.238 4.112 4.350 0.000 0.000 0.197 97 E C 1.316 177.914 176.600 -0.004 0.000 0.998 97 E CA 1.078 57.478 56.400 -0.001 0.000 0.830 97 E CB 0.046 29.745 29.700 -0.000 0.000 0.751 97 E HN 0.110 nan 8.360 nan 0.000 0.491 98 E N 0.134 120.330 120.200 -0.005 0.000 2.478 98 E HA 0.087 4.437 4.350 0.000 0.000 0.194 98 E C 0.916 177.513 176.600 -0.006 0.000 1.045 98 E CA 0.759 57.153 56.400 -0.010 0.000 0.868 98 E CB 0.274 29.965 29.700 -0.015 0.000 0.885 98 E HN 0.509 nan 8.360 nan 0.000 0.505 99 G N 1.089 109.888 108.800 -0.002 0.000 2.142 99 G HA2 -0.254 3.706 3.960 0.000 0.000 0.225 99 G HA3 -0.254 3.706 3.960 0.000 0.000 0.225 99 G C 0.001 174.902 174.900 0.003 0.000 1.015 99 G CA 0.185 45.285 45.100 0.000 0.000 0.716 99 G HN 0.162 nan 8.290 nan 0.000 0.508 100 I N -0.432 120.140 120.570 0.004 0.000 2.740 100 I HA 0.586 4.756 4.170 0.000 0.000 0.303 100 I C 0.151 176.273 176.117 0.007 0.000 1.044 100 I CA -1.213 60.091 61.300 0.007 0.000 1.064 100 I CB 1.765 39.771 38.000 0.011 0.000 1.249 100 I HN -0.031 nan 8.210 nan 0.000 0.433 101 K N 3.414 123.818 120.400 0.007 0.000 2.326 101 K HA 0.632 4.952 4.320 0.000 0.000 0.275 101 K C -0.575 176.028 176.600 0.004 0.000 1.018 101 K CA -0.101 56.189 56.287 0.005 0.000 0.962 101 K CB 0.795 33.297 32.500 0.004 0.000 0.953 101 K HN 0.593 nan 8.250 nan 0.000 0.475 102 A N 3.366 126.187 122.820 0.001 0.000 2.273 102 A HA 0.510 4.830 4.320 0.000 0.000 0.315 102 A C -0.591 176.987 177.584 -0.010 0.000 1.256 102 A CA -0.652 51.383 52.037 -0.003 0.000 0.851 102 A CB 0.437 19.436 19.000 -0.003 0.000 1.172 102 A HN 0.684 nan 8.150 nan 0.000 0.508 103 R N 2.014 122.506 120.500 -0.015 0.000 2.532 103 R HA 0.702 5.042 4.340 0.000 0.000 0.295 103 R C -1.486 174.790 176.300 -0.040 0.000 0.968 103 R CA -0.264 55.823 56.100 -0.022 0.000 0.916 103 R CB 1.550 31.841 30.300 -0.014 0.000 1.124 103 R HN 0.456 nan 8.270 nan 0.000 0.463 104 V N 6.252 126.136 119.914 -0.051 0.000 2.588 104 V HA 0.505 4.625 4.120 0.000 0.000 0.304 104 V C -0.320 175.727 176.094 -0.079 0.000 1.042 104 V CA -0.740 61.510 62.300 -0.083 0.000 0.877 104 V CB 1.638 33.398 31.823 -0.104 0.000 0.996 104 V HN 0.778 nan 8.190 nan 0.000 0.425 105 I N 1.487 122.000 120.570 -0.095 0.000 2.769 105 I HA 0.769 4.939 4.170 0.000 0.000 0.298 105 I C -0.664 175.377 176.117 -0.127 0.000 1.128 105 I CA -1.105 60.152 61.300 -0.073 0.000 1.031 105 I CB 2.231 40.211 38.000 -0.033 0.000 1.235 105 I HN 0.677 nan 8.210 nan 0.000 0.423 106 R N 4.740 125.166 120.500 -0.123 0.000 2.265 106 R HA 0.591 4.931 4.340 0.000 0.000 0.319 106 R C -1.440 174.571 176.300 -0.481 0.000 1.006 106 R CA -0.199 55.722 56.100 -0.298 0.000 0.880 106 R CB 1.091 31.201 30.300 -0.315 0.000 1.077 106 R HN 0.874 nan 8.270 nan 0.000 0.454 107 C N 4.987 123.998 119.300 -0.482 0.000 2.401 107 C HA 0.444 4.904 4.460 0.000 0.000 0.365 107 C C 0.550 175.219 174.990 -0.534 0.000 1.250 107 C CA -0.416 58.398 59.018 -0.340 0.000 2.131 107 C CB 0.097 27.752 27.740 -0.141 0.000 2.445 107 C HN 0.986 nan 8.230 nan 0.000 0.550 108 F N -0.009 119.956 119.950 0.026 0.000 2.729 108 F HA 0.180 4.707 4.527 0.000 0.000 0.304 108 F C 1.933 177.747 175.800 0.025 0.000 1.008 108 F CA -0.018 58.001 58.000 0.031 0.000 1.188 108 F CB 0.003 39.017 39.000 0.022 0.000 0.980 108 F HN 0.420 nan 8.300 nan 0.000 0.627 109 K N 0.112 120.627 120.400 0.192 0.000 2.487 109 K HA 0.139 4.459 4.320 0.000 0.000 0.192 109 K C 0.064 176.687 176.600 0.039 0.000 1.027 109 K CA 0.390 56.736 56.287 0.099 0.000 1.054 109 K CB 0.346 32.888 32.500 0.070 0.000 0.824 109 K HN 0.051 nan 8.250 nan 0.000 0.510 110 S N -0.988 114.745 115.700 0.055 0.000 2.579 110 S HA 0.067 4.537 4.470 0.000 0.000 0.290 110 S C 0.112 174.764 174.600 0.088 0.000 1.123 110 S CA -0.673 57.552 58.200 0.041 0.000 0.894 110 S CB 0.939 64.127 63.200 -0.020 0.000 1.095 110 S HN 0.118 nan 8.310 nan 0.000 0.450 111 S N 1.932 117.693 115.700 0.102 0.000 2.562 111 S HA 0.113 4.583 4.470 0.000 0.000 0.221 111 S C 0.437 175.204 174.600 0.277 0.000 0.975 111 S CA 0.015 58.300 58.200 0.141 0.000 0.918 111 S CB -0.278 62.946 63.200 0.040 0.000 0.772 111 S HN 0.779 nan 8.310 nan 0.000 0.531 112 D N 1.716 122.277 120.400 0.268 0.000 2.450 112 D HA 0.010 4.650 4.640 0.000 0.000 0.247 112 D C 1.191 177.618 176.300 0.211 0.000 1.162 112 D CA 0.100 54.259 54.000 0.265 0.000 0.879 112 D CB 1.488 42.491 40.800 0.338 0.000 1.163 112 D HN 0.038 nan 8.370 nan 0.000 0.472 113 V N 4.924 124.926 119.914 0.145 0.000 2.392 113 V HA -0.265 3.855 4.120 0.000 0.000 0.249 113 V C 2.183 178.321 176.094 0.073 0.000 1.059 113 V CA 2.498 64.858 62.300 0.100 0.000 1.051 113 V CB -0.308 31.567 31.823 0.088 0.000 0.658 113 V HN 0.741 nan 8.190 nan 0.000 0.455 114 A N -0.866 121.984 122.820 0.050 0.000 1.855 114 A HA -0.137 4.183 4.320 0.000 0.000 0.215 114 A C 1.989 179.446 177.584 -0.211 0.000 1.191 114 A CA 1.911 53.908 52.037 -0.066 0.000 0.613 114 A CB -0.826 18.072 19.000 -0.170 0.000 0.829 114 A HN 0.521 nan 8.150 nan 0.000 0.442 115 F N -0.173 119.764 119.950 -0.022 0.000 2.171 115 F HA -0.164 4.363 4.527 0.000 0.000 0.300 115 F C 2.566 178.331 175.800 -0.058 0.000 1.090 115 F CA 1.723 59.694 58.000 -0.049 0.000 1.293 115 F CB -0.424 38.570 39.000 -0.010 0.000 1.013 115 F HN 0.179 nan 8.300 nan 0.000 0.486 116 V N -0.635 119.350 119.914 0.119 0.000 2.548 116 V HA -0.081 4.039 4.120 0.000 0.000 0.249 116 V C 2.185 178.265 176.094 -0.024 0.000 1.055 116 V CA 1.594 63.917 62.300 0.038 0.000 1.065 116 V CB -0.909 30.919 31.823 0.008 0.000 0.681 116 V HN 0.190 nan 8.190 nan 0.000 0.462 117 A N 0.265 123.059 122.820 -0.044 0.000 1.898 117 A HA -0.074 4.246 4.320 0.000 0.000 0.216 117 A C 2.372 179.857 177.584 -0.164 0.000 1.181 117 A CA 2.107 54.108 52.037 -0.061 0.000 0.620 117 A CB -0.914 18.107 19.000 0.036 0.000 0.819 117 A HN 0.525 nan 8.150 nan 0.000 0.442 118 V N 0.248 119.972 119.914 -0.316 0.000 2.392 118 V HA -0.285 3.835 4.120 0.000 0.000 0.249 118 V C 2.448 178.466 176.094 -0.126 0.000 1.059 118 V CA 2.236 64.329 62.300 -0.344 0.000 1.051 118 V CB -0.792 30.805 31.823 -0.377 0.000 0.658 118 V HN 0.600 nan 8.190 nan 0.000 0.455 119 E N 0.220 120.390 120.200 -0.050 0.000 2.058 119 E HA -0.208 4.142 4.350 0.000 0.000 0.194 119 E C 2.324 178.915 176.600 -0.016 0.000 0.997 119 E CA 1.499 57.896 56.400 -0.004 0.000 0.801 119 E CB -0.456 29.259 29.700 0.026 0.000 0.746 119 E HN 0.659 nan 8.360 nan 0.000 0.450 120 G N 1.604 110.385 108.800 -0.031 0.000 2.422 120 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 120 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 120 G C 1.225 176.113 174.900 -0.020 0.000 1.140 120 G CA 0.948 46.033 45.100 -0.025 0.000 0.775 120 G HN 0.449 nan 8.290 nan 0.000 0.545 121 N N -0.348 118.331 118.700 -0.034 0.000 2.459 121 N HA -0.073 4.667 4.740 0.000 0.000 0.181 121 N C 1.985 177.488 175.510 -0.011 0.000 1.046 121 N CA 0.038 53.080 53.050 -0.015 0.000 0.904 121 N CB -0.097 38.384 38.487 -0.010 0.000 0.964 121 N HN -0.004 nan 8.380 nan 0.000 0.444 122 R N 1.121 121.611 120.500 -0.017 0.000 2.081 122 R HA 0.049 4.389 4.340 0.000 0.000 0.235 122 R C 2.092 178.393 176.300 0.001 0.000 1.131 122 R CA 0.826 56.923 56.100 -0.006 0.000 0.960 122 R CB -0.927 29.372 30.300 -0.002 0.000 0.856 122 R HN 0.404 nan 8.270 nan 0.000 0.436 123 L N 0.192 121.416 121.223 0.001 0.000 2.477 123 L HA 0.183 4.523 4.340 0.000 0.000 0.220 123 L C 1.019 177.891 176.870 0.004 0.000 1.106 123 L CA -0.079 54.763 54.840 0.004 0.000 0.851 123 L CB -0.174 41.887 42.059 0.005 0.000 0.994 123 L HN -0.052 nan 8.230 nan 0.000 0.462 124 S N 0.893 116.595 115.700 0.004 0.000 2.516 124 S HA 0.142 4.612 4.470 0.000 0.000 0.282 124 S C 1.530 176.136 174.600 0.010 0.000 1.286 124 S CA 0.029 58.233 58.200 0.007 0.000 1.066 124 S CB 1.326 64.534 63.200 0.012 0.000 0.884 124 S HN 0.353 nan 8.310 nan 0.000 0.491 125 G N 3.301 112.107 108.800 0.010 0.000 2.462 125 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 125 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 125 G C 1.556 176.465 174.900 0.015 0.000 1.121 125 G CA 0.984 46.091 45.100 0.011 0.000 0.758 125 G HN 1.012 nan 8.290 nan 0.000 0.559 126 S N -0.975 114.737 115.700 0.020 0.000 2.501 126 S HA 0.353 4.823 4.470 0.000 0.000 0.220 126 S C 1.968 176.585 174.600 0.028 0.000 0.997 126 S CA 0.998 59.214 58.200 0.027 0.000 0.919 126 S CB 0.009 63.231 63.200 0.036 0.000 0.778 126 S HN 1.530 nan 8.310 nan 0.000 0.523 127 G N 1.099 109.913 108.800 0.022 0.000 2.179 127 G HA2 -0.194 3.766 3.960 0.000 0.000 0.260 127 G HA3 -0.194 3.766 3.960 0.000 0.000 0.260 127 G C 0.008 174.924 174.900 0.027 0.000 0.977 127 G CA 0.344 45.456 45.100 0.020 0.000 0.641 127 G HN 0.534 nan 8.290 nan 0.000 0.533 128 I N 1.322 121.914 120.570 0.036 0.000 2.412 128 I HA 0.670 4.840 4.170 0.000 0.000 0.296 128 I C 0.504 176.648 176.117 0.046 0.000 0.987 128 I CA -0.174 61.154 61.300 0.047 0.000 1.180 128 I CB 1.496 39.544 38.000 0.079 0.000 1.340 128 I HN 0.376 nan 8.210 nan 0.000 0.455 129 S N 6.976 122.708 115.700 0.054 0.000 2.618 129 S HA 0.775 5.245 4.470 0.000 0.000 0.277 129 S C -1.087 173.548 174.600 0.059 0.000 1.138 129 S CA -0.709 57.517 58.200 0.042 0.000 0.844 129 S CB 2.290 65.503 63.200 0.021 0.000 1.127 129 S HN 0.415 nan 8.310 nan 0.000 0.474 130 I N 1.986 122.575 120.570 0.031 0.000 2.439 130 I HA 0.508 4.678 4.170 0.000 0.000 0.285 130 I C 0.566 176.683 176.117 -0.000 0.000 1.021 130 I CA -0.742 60.581 61.300 0.038 0.000 1.091 130 I CB 1.765 39.781 38.000 0.028 0.000 1.242 130 I HN 0.850 nan 8.210 nan 0.000 0.439 131 G N 7.419 116.237 108.800 0.030 0.000 2.356 131 G HA2 0.775 4.735 3.960 0.000 0.000 0.298 131 G HA3 0.775 4.735 3.960 0.000 0.000 0.298 131 G C -0.605 174.288 174.900 -0.012 0.000 1.145 131 G CA -0.386 44.710 45.100 -0.006 0.000 0.850 131 G HN 0.531 nan 8.290 nan 0.000 0.487 132 I N 1.273 121.787 120.570 -0.093 0.000 2.534 132 I HA 0.261 4.431 4.170 0.000 0.000 0.288 132 I C -0.278 175.795 176.117 -0.074 0.000 1.077 132 I CA -0.725 60.516 61.300 -0.097 0.000 1.051 132 I CB 2.191 40.033 38.000 -0.264 0.000 1.234 132 I HN 0.377 nan 8.210 nan 0.000 0.425 133 Q N 2.670 122.509 119.800 0.065 0.000 2.260 133 Q HA 0.330 4.670 4.340 0.000 0.000 0.238 133 Q C 0.872 177.015 176.000 0.237 0.000 0.948 133 Q CA -0.491 55.398 55.803 0.144 0.000 0.895 133 Q CB 1.871 30.717 28.738 0.181 0.000 1.218 133 Q HN 0.650 nan 8.270 nan 0.000 0.470 134 S N 1.200 117.067 115.700 0.278 0.000 2.370 134 S HA -0.198 4.272 4.470 0.000 0.000 0.226 134 S C 1.545 176.348 174.600 0.337 0.000 1.033 134 S CA 1.753 60.153 58.200 0.334 0.000 1.011 134 S CB -0.108 63.275 63.200 0.304 0.000 0.852 134 S HN 0.590 nan 8.310 nan 0.000 0.457 135 K N 0.522 121.069 120.400 0.246 0.000 2.362 135 K HA 0.085 4.405 4.320 0.000 0.000 0.200 135 K C 1.380 178.100 176.600 0.200 0.000 1.046 135 K CA 1.222 57.627 56.287 0.196 0.000 0.952 135 K CB -0.211 32.386 32.500 0.162 0.000 0.753 135 K HN 0.429 nan 8.250 nan 0.000 0.466 136 G N 0.293 109.234 108.800 0.234 0.000 2.336 136 G HA2 -0.200 3.760 3.960 0.000 0.000 0.194 136 G HA3 -0.200 3.760 3.960 0.000 0.000 0.194 136 G C 0.118 175.168 174.900 0.250 0.000 0.999 136 G CA -0.065 45.198 45.100 0.271 0.000 0.669 136 G HN 0.301 nan 8.290 nan 0.000 0.482 137 T N 2.403 117.065 114.554 0.180 0.000 2.933 137 T HA 0.463 4.813 4.350 0.000 0.000 0.306 137 T C 0.216 175.022 174.700 0.177 0.000 1.045 137 T CA 1.372 63.568 62.100 0.159 0.000 1.143 137 T CB 1.131 70.069 68.868 0.116 0.000 1.003 137 T HN 0.347 nan 8.240 nan 0.000 0.540 138 T N 2.261 116.945 114.554 0.216 0.000 2.909 138 T HA 0.636 4.986 4.350 0.000 0.000 0.299 138 T C -1.126 173.751 174.700 0.296 0.000 1.073 138 T CA -0.598 61.637 62.100 0.225 0.000 0.999 138 T CB 2.047 71.042 68.868 0.212 0.000 1.098 138 T HN 0.481 nan 8.240 nan 0.000 0.477 139 V N 3.264 123.309 119.914 0.218 0.000 2.808 139 V HA 0.566 4.686 4.120 0.000 0.000 0.308 139 V C -1.422 174.772 176.094 0.165 0.000 1.099 139 V CA -0.975 61.443 62.300 0.197 0.000 0.920 139 V CB 1.643 33.539 31.823 0.121 0.000 1.014 139 V HN 0.852 nan 8.190 nan 0.000 0.425 140 I N 7.012 127.673 120.570 0.152 0.000 2.301 140 I HA 0.442 4.612 4.170 0.000 0.000 0.292 140 I C 0.081 176.181 176.117 -0.028 0.000 1.046 140 I CA -0.350 61.007 61.300 0.094 0.000 1.282 140 I CB 0.499 38.585 38.000 0.143 0.000 1.409 140 I HN 0.651 nan 8.210 nan 0.000 0.484 141 H N 5.578 124.623 119.070 -0.041 0.000 2.810 141 H HA 0.597 5.153 4.556 0.000 0.000 0.316 141 H C -1.012 174.264 175.328 -0.087 0.000 1.426 141 H CA -0.514 55.487 56.048 -0.079 0.000 1.413 141 H CB 2.402 32.121 29.762 -0.071 0.000 1.874 141 H HN 0.591 nan 8.280 nan 0.000 0.737 142 Q N 0.909 120.833 119.800 0.206 0.000 2.468 142 Q HA 0.147 4.487 4.340 0.000 0.000 0.263 142 Q C -1.459 174.602 176.000 0.102 0.000 0.979 142 Q CA -0.760 55.090 55.803 0.079 0.000 0.932 142 Q CB 1.532 30.248 28.738 -0.037 0.000 1.462 142 Q HN 0.525 nan 8.270 nan 0.000 0.403 143 Q N 1.096 120.922 119.800 0.044 0.000 2.304 143 Q HA 0.185 4.525 4.340 0.000 0.000 0.301 143 Q C 0.719 176.730 176.000 0.020 0.000 1.063 143 Q CA 2.320 58.137 55.803 0.023 0.000 0.947 143 Q CB 0.823 29.567 28.738 0.010 0.000 1.201 143 Q HN 1.060 nan 8.270 nan 0.000 0.389 144 G N 1.343 110.152 108.800 0.016 0.000 2.232 144 G HA2 -0.232 3.728 3.960 0.000 0.000 0.226 144 G HA3 -0.232 3.728 3.960 0.000 0.000 0.226 144 G C -0.355 174.551 174.900 0.011 0.000 0.996 144 G CA -0.339 44.766 45.100 0.009 0.000 0.626 144 G HN 0.406 nan 8.290 nan 0.000 0.509 145 L N 3.133 124.376 121.223 0.033 0.000 2.312 145 L HA 0.570 4.910 4.340 0.000 0.000 0.281 145 L C -1.355 175.559 176.870 0.073 0.000 1.070 145 L CA -2.511 52.355 54.840 0.043 0.000 0.805 145 L CB 0.684 42.764 42.059 0.035 0.000 1.174 145 L HN 0.025 nan 8.230 nan 0.000 0.434 146 P HA 0.147 nan 4.420 nan 0.000 0.269 146 P C -2.295 175.020 177.300 0.025 0.000 1.215 146 P CA -1.232 61.875 63.100 0.012 0.000 0.780 146 P CB 0.107 31.806 31.700 -0.002 0.000 0.898 147 P HA -0.056 nan 4.420 nan 0.000 0.219 147 P C 0.959 178.184 177.300 -0.126 0.000 1.146 147 P CA 1.432 64.340 63.100 -0.321 0.000 0.808 147 P CB -0.018 31.169 31.700 -0.854 0.000 0.779 148 L N -2.231 118.936 121.223 -0.093 0.000 2.741 148 L HA 0.193 4.533 4.340 0.000 0.000 0.237 148 L C 0.630 177.469 176.870 -0.051 0.000 1.178 148 L CA -0.027 54.778 54.840 -0.060 0.000 0.973 148 L CB -0.098 41.935 42.059 -0.043 0.000 1.255 148 L HN -0.149 nan 8.230 nan 0.000 0.498 149 S N 0.720 116.389 115.700 -0.051 0.000 2.718 149 S HA 0.633 5.103 4.470 0.000 0.000 0.300 149 S C -0.355 174.022 174.600 -0.372 0.000 1.117 149 S CA -0.638 57.479 58.200 -0.139 0.000 1.002 149 S CB 1.703 64.842 63.200 -0.102 0.000 1.092 149 S HN 0.496 nan 8.310 nan 0.000 0.542 150 N N -0.363 118.086 118.700 -0.419 0.000 3.261 150 N HA 0.218 4.958 4.740 0.000 0.000 0.248 150 N C -0.294 174.972 175.510 -0.407 0.000 1.498 150 N CA -0.729 51.932 53.050 -0.648 0.000 0.884 150 N CB 0.465 38.620 38.487 -0.554 0.000 1.428 150 N HN 0.349 nan 8.380 nan 0.000 0.517 151 L N -0.413 120.570 121.223 -0.399 0.000 2.145 151 L HA 0.260 4.600 4.340 0.000 0.000 0.201 151 L C 0.242 176.962 176.870 -0.250 0.000 1.075 151 L CA 1.067 55.676 54.840 -0.384 0.000 0.773 151 L CB -0.127 41.538 42.059 -0.656 0.000 0.936 151 L HN 0.549 nan 8.230 nan 0.000 0.451 152 E N -0.160 119.929 120.200 -0.185 0.000 2.331 152 E HA 0.479 4.829 4.350 0.000 0.000 0.275 152 E C -1.707 174.737 176.600 -0.261 0.000 0.895 152 E CA -0.683 55.596 56.400 -0.201 0.000 0.753 152 E CB 3.143 32.806 29.700 -0.062 0.000 1.216 152 E HN -0.185 nan 8.360 nan 0.000 0.434 153 L N 2.261 123.191 121.223 -0.488 0.000 2.346 153 L HA 0.565 4.905 4.340 0.000 0.000 0.274 153 L C -1.705 174.711 176.870 -0.757 0.000 1.007 153 L CA -0.429 54.179 54.840 -0.387 0.000 0.818 153 L CB 0.974 42.897 42.059 -0.227 0.000 1.284 153 L HN 0.510 nan 8.230 nan 0.000 0.424 154 F N 5.800 125.743 119.950 -0.012 0.000 2.564 154 F HA 0.429 4.956 4.527 0.000 0.000 0.361 154 F C -1.722 174.072 175.800 -0.010 0.000 1.161 154 F CA -1.013 56.976 58.000 -0.019 0.000 1.198 154 F CB 0.985 39.966 39.000 -0.032 0.000 1.424 154 F HN 0.418 nan 8.300 nan 0.000 0.517 155 P HA 0.029 nan 4.420 nan 0.000 0.257 155 P C -0.433 176.893 177.300 0.042 0.000 1.281 155 P CA 0.405 63.525 63.100 0.034 0.000 0.826 155 P CB 0.479 32.171 31.700 -0.014 0.000 1.237 156 Q N -0.280 119.555 119.800 0.057 0.000 2.932 156 Q HA 0.471 4.811 4.340 0.000 0.000 0.248 156 Q C 0.957 176.976 176.000 0.031 0.000 0.982 156 Q CA -0.426 55.403 55.803 0.044 0.000 0.730 156 Q CB 1.369 30.131 28.738 0.039 0.000 1.249 156 Q HN -0.051 nan 8.270 nan 0.000 0.476 157 A N 2.545 125.384 122.820 0.032 0.000 1.917 157 A HA -0.124 4.196 4.320 0.000 0.000 0.219 157 A C -0.651 176.895 177.584 -0.063 0.000 1.182 157 A CA 1.465 53.513 52.037 0.018 0.000 0.633 157 A CB -1.031 18.004 19.000 0.059 0.000 0.819 157 A HN 0.461 nan 8.150 nan 0.000 0.448 158 P HA -0.091 nan 4.420 nan 0.000 0.226 158 P C 0.928 178.138 177.300 -0.149 0.000 1.146 158 P CA 0.783 63.701 63.100 -0.302 0.000 0.773 158 P CB -0.080 31.251 31.700 -0.615 0.000 0.772 159 L N -2.458 118.720 121.223 -0.074 0.000 2.567 159 L HA 0.098 4.438 4.340 0.000 0.000 0.225 159 L C 0.990 177.816 176.870 -0.074 0.000 1.119 159 L CA -0.118 54.697 54.840 -0.041 0.000 0.871 159 L CB -0.335 41.722 42.059 -0.004 0.000 1.036 159 L HN -0.037 nan 8.230 nan 0.000 0.459 160 L N 0.412 121.562 121.223 -0.122 0.000 2.417 160 L HA 0.237 4.577 4.340 0.000 0.000 0.268 160 L C 0.611 177.356 176.870 -0.208 0.000 1.158 160 L CA 0.025 54.709 54.840 -0.260 0.000 0.819 160 L CB 0.993 42.764 42.059 -0.479 0.000 1.112 160 L HN 0.137 nan 8.230 nan 0.000 0.458 161 T N -1.537 112.870 114.554 -0.245 0.000 2.887 161 T HA 0.427 4.777 4.350 0.000 0.000 0.292 161 T C 0.987 175.657 174.700 -0.051 0.000 1.087 161 T CA -0.930 61.113 62.100 -0.095 0.000 1.009 161 T CB 1.193 70.030 68.868 -0.053 0.000 1.203 161 T HN 0.427 nan 8.240 nan 0.000 0.518 162 L N 0.211 121.483 121.223 0.082 0.000 2.079 162 L HA -0.088 4.252 4.340 0.000 0.000 0.210 162 L C 2.811 179.728 176.870 0.077 0.000 1.081 162 L CA 1.627 56.562 54.840 0.159 0.000 0.752 162 L CB -0.558 41.563 42.059 0.103 0.000 0.896 162 L HN 0.816 nan 8.230 nan 0.000 0.433 163 E N -0.706 119.501 120.200 0.011 0.000 2.150 163 E HA -0.158 4.192 4.350 0.000 0.000 0.193 163 E C 2.046 178.613 176.600 -0.055 0.000 0.985 163 E CA 1.569 57.962 56.400 -0.012 0.000 0.814 163 E CB 0.043 29.733 29.700 -0.016 0.000 0.752 163 E HN 0.456 nan 8.360 nan 0.000 0.466 164 T N -0.024 114.449 114.554 -0.136 0.000 2.857 164 T HA -0.134 4.216 4.350 0.000 0.000 0.266 164 T C 1.276 175.801 174.700 -0.291 0.000 1.048 164 T CA 0.868 62.817 62.100 -0.252 0.000 1.139 164 T CB -0.314 68.319 68.868 -0.392 0.000 0.874 164 T HN 0.187 nan 8.240 nan 0.000 0.455 165 Y N 1.432 121.650 120.300 -0.137 0.000 2.274 165 Y HA -0.029 4.521 4.550 0.000 0.000 0.290 165 Y C 2.674 178.513 175.900 -0.103 0.000 1.145 165 Y CA 0.722 58.741 58.100 -0.135 0.000 1.203 165 Y CB -0.354 38.064 38.460 -0.069 0.000 0.984 165 Y HN 0.021 nan 8.280 nan 0.000 0.533 166 R N 0.088 120.633 120.500 0.075 0.000 2.090 166 R HA -0.095 4.245 4.340 0.000 0.000 0.228 166 R C 2.199 178.498 176.300 -0.001 0.000 1.110 166 R CA 1.221 57.342 56.100 0.035 0.000 0.973 166 R CB -0.329 29.987 30.300 0.027 0.000 0.869 166 R HN 0.287 nan 8.270 nan 0.000 0.440 167 Q N -0.024 119.758 119.800 -0.030 0.000 2.170 167 Q HA -0.129 4.211 4.340 0.000 0.000 0.203 167 Q C 1.974 177.955 176.000 -0.031 0.000 0.976 167 Q CA 1.619 57.402 55.803 -0.033 0.000 0.858 167 Q CB 0.001 28.717 28.738 -0.038 0.000 0.907 167 Q HN 0.418 nan 8.270 nan 0.000 0.433 168 I N -0.355 120.167 120.570 -0.079 0.000 2.142 168 I HA -0.220 3.950 4.170 0.000 0.000 0.240 168 I C 2.364 178.494 176.117 0.022 0.000 1.078 168 I CA 1.211 62.476 61.300 -0.059 0.000 1.343 168 I CB -0.701 37.173 38.000 -0.209 0.000 1.046 168 I HN 0.251 nan 8.210 nan 0.000 0.405 169 G N 0.732 109.544 108.800 0.019 0.000 2.529 169 G HA2 -0.335 3.625 3.960 0.000 0.000 0.219 169 G HA3 -0.335 3.625 3.960 0.000 0.000 0.219 169 G C 1.716 176.627 174.900 0.018 0.000 1.177 169 G CA 0.965 46.080 45.100 0.025 0.000 0.773 169 G HN 0.218 nan 8.290 nan 0.000 0.573 170 K N 0.425 120.826 120.400 0.002 0.000 2.015 170 K HA -0.239 4.081 4.320 0.000 0.000 0.220 170 K C 2.448 179.025 176.600 -0.040 0.000 1.055 170 K CA 2.078 58.355 56.287 -0.017 0.000 0.951 170 K CB -0.499 31.988 32.500 -0.023 0.000 0.725 170 K HN 0.238 nan 8.250 nan 0.000 0.449 171 N N 0.169 118.843 118.700 -0.043 0.000 2.149 171 N HA -0.162 4.578 4.740 0.000 0.000 0.188 171 N C 1.594 177.061 175.510 -0.072 0.000 1.019 171 N CA 1.575 54.547 53.050 -0.130 0.000 0.857 171 N CB -0.310 38.163 38.487 -0.024 0.000 0.997 171 N HN 0.344 nan 8.380 nan 0.000 0.426 172 A N 0.511 123.398 122.820 0.113 0.000 1.908 172 A HA -0.047 4.273 4.320 0.000 0.000 0.218 172 A C 2.286 179.948 177.584 0.130 0.000 1.181 172 A CA 1.944 54.108 52.037 0.213 0.000 0.627 172 A CB -1.060 18.025 19.000 0.143 0.000 0.818 172 A HN 0.336 nan 8.150 nan 0.000 0.445 173 A N -0.547 122.299 122.820 0.043 0.000 1.877 173 A HA -0.147 4.173 4.320 0.000 0.000 0.216 173 A C 2.246 179.826 177.584 -0.008 0.000 1.186 173 A CA 1.382 53.431 52.037 0.020 0.000 0.620 173 A CB -0.491 18.511 19.000 0.002 0.000 0.822 173 A HN 0.442 nan 8.150 nan 0.000 0.443 174 R N -1.358 119.091 120.500 -0.085 0.000 2.103 174 R HA -0.189 4.151 4.340 0.000 0.000 0.242 174 R C 1.959 178.193 176.300 -0.110 0.000 1.142 174 R CA 1.875 57.887 56.100 -0.146 0.000 0.960 174 R CB -0.802 29.336 30.300 -0.269 0.000 0.858 174 R HN 0.690 nan 8.270 nan 0.000 0.439 175 Y N 0.368 120.676 120.300 0.012 0.000 2.224 175 Y HA -0.121 4.429 4.550 0.000 0.000 0.289 175 Y C 2.485 178.390 175.900 0.009 0.000 1.146 175 Y CA 0.908 59.014 58.100 0.010 0.000 1.182 175 Y CB -0.724 37.744 38.460 0.013 0.000 0.983 175 Y HN 0.114 nan 8.280 nan 0.000 0.524 176 A N 0.441 123.353 122.820 0.153 0.000 2.015 176 A HA -0.191 4.129 4.320 0.000 0.000 0.219 176 A C 2.036 179.656 177.584 0.060 0.000 1.163 176 A CA 1.738 53.831 52.037 0.093 0.000 0.646 176 A CB -0.574 18.466 19.000 0.067 0.000 0.806 176 A HN 0.446 nan 8.150 nan 0.000 0.448 177 K N -0.331 120.096 120.400 0.045 0.000 2.487 177 K HA 0.021 4.341 4.320 0.000 0.000 0.192 177 K C 0.158 176.779 176.600 0.034 0.000 1.027 177 K CA 0.013 56.316 56.287 0.027 0.000 1.054 177 K CB 0.066 32.571 32.500 0.008 0.000 0.824 177 K HN 0.232 nan 8.250 nan 0.000 0.510 178 R N 0.162 120.699 120.500 0.062 0.000 3.333 178 R HA -0.219 4.121 4.340 0.000 0.000 0.256 178 R C 0.065 176.394 176.300 0.049 0.000 1.010 178 R CA 1.093 57.237 56.100 0.072 0.000 0.680 178 R CB -2.490 27.840 30.300 0.051 0.000 1.102 178 R HN 0.613 nan 8.270 nan 0.000 0.440 179 E N 0.799 121.014 120.200 0.026 0.000 2.190 179 E HA 0.011 4.361 4.350 0.000 0.000 0.191 179 E C -0.217 176.370 176.600 -0.022 0.000 0.978 179 E CA 1.000 57.390 56.400 -0.016 0.000 0.839 179 E CB 0.384 30.047 29.700 -0.061 0.000 0.787 179 E HN 0.425 nan 8.360 nan 0.000 0.473 180 S N 0.751 116.447 115.700 -0.006 0.000 3.963 180 S HA -0.098 4.372 4.470 0.000 0.000 0.438 180 S C -2.449 172.090 174.600 -0.102 0.000 0.879 180 S CA 0.355 58.569 58.200 0.023 0.000 1.262 180 S CB -2.047 61.184 63.200 0.053 0.000 0.850 180 S HN 0.316 nan 8.310 nan 0.000 0.570 181 P HA 0.098 nan 4.420 nan 0.000 0.269 181 P C 0.241 177.463 177.300 -0.129 0.000 1.209 181 P CA 0.042 62.976 63.100 -0.277 0.000 0.776 181 P CB 0.527 31.942 31.700 -0.475 0.000 0.876 182 Q N 2.721 122.482 119.800 -0.065 0.000 2.364 182 Q HA 0.118 4.458 4.340 0.000 0.000 0.267 182 Q C -1.794 174.211 176.000 0.008 0.000 0.999 182 Q CA -1.048 54.748 55.803 -0.012 0.000 0.886 182 Q CB 0.093 28.826 28.738 -0.009 0.000 1.243 182 Q HN 0.383 nan 8.270 nan 0.000 0.415 183 P HA 0.013 nan 4.420 nan 0.000 0.271 183 P C -0.362 176.989 177.300 0.086 0.000 1.218 183 P CA -0.160 62.993 63.100 0.089 0.000 0.780 183 P CB 0.553 32.291 31.700 0.063 0.000 0.901 184 V N 5.068 125.076 119.914 0.158 0.000 2.681 184 V HA -0.072 4.048 4.120 0.000 0.000 0.306 184 V C -1.672 174.505 176.094 0.138 0.000 1.077 184 V CA -0.296 62.117 62.300 0.188 0.000 1.224 184 V CB -1.017 31.051 31.823 0.409 0.000 0.879 184 V HN 0.613 nan 8.190 nan 0.000 0.494 185 P HA 0.076 nan 4.420 nan 0.000 0.265 185 P C 0.007 177.346 177.300 0.064 0.000 1.193 185 P CA 0.060 63.193 63.100 0.055 0.000 0.765 185 P CB 0.149 31.871 31.700 0.037 0.000 0.823 186 T N 4.259 118.827 114.554 0.023 0.000 2.831 186 T HA 0.104 4.454 4.350 0.000 0.000 0.291 186 T C 0.320 175.032 174.700 0.020 0.000 0.981 186 T CA 0.401 62.501 62.100 0.000 0.000 1.174 186 T CB -0.425 68.428 68.868 -0.024 0.000 0.929 186 T HN 0.175 nan 8.240 nan 0.000 0.532 187 L N 4.484 125.728 121.223 0.035 0.000 2.307 187 L HA 0.611 4.951 4.340 0.000 0.000 0.284 187 L C 0.209 177.092 176.870 0.021 0.000 1.023 187 L CA -0.757 54.104 54.840 0.035 0.000 0.810 187 L CB 1.460 43.552 42.059 0.054 0.000 1.231 187 L HN 0.600 nan 8.230 nan 0.000 0.423 188 N N 1.173 119.884 118.700 0.018 0.000 2.367 188 N HA 0.380 5.120 4.740 0.000 0.000 0.278 188 N C -2.125 173.399 175.510 0.023 0.000 1.117 188 N CA -0.530 52.530 53.050 0.016 0.000 0.867 188 N CB 2.106 40.596 38.487 0.006 0.000 1.649 188 N HN 0.486 nan 8.380 nan 0.000 0.479 189 D N 1.487 121.905 120.400 0.031 0.000 2.763 189 D HA 0.110 4.750 4.640 0.000 0.000 0.235 189 D C 0.407 176.729 176.300 0.037 0.000 1.334 189 D CA -0.280 53.742 54.000 0.037 0.000 0.950 189 D CB 1.610 42.441 40.800 0.052 0.000 1.433 189 D HN 0.717 nan 8.370 nan 0.000 0.580 190 Q N 2.836 122.653 119.800 0.027 0.000 2.297 190 Q HA -0.133 4.207 4.340 0.000 0.000 0.208 190 Q C 0.567 176.584 176.000 0.028 0.000 0.981 190 Q CA 1.097 56.914 55.803 0.023 0.000 0.876 190 Q CB 0.075 28.823 28.738 0.015 0.000 0.921 190 Q HN 0.375 nan 8.270 nan 0.000 0.446 191 M N -0.362 119.259 119.600 0.035 0.000 2.371 191 M HA 0.269 4.749 4.480 0.000 0.000 0.246 191 M C 1.666 178.001 176.300 0.058 0.000 1.103 191 M CA 0.473 55.791 55.300 0.031 0.000 1.010 191 M CB 0.097 32.708 32.600 0.018 0.000 1.457 191 M HN 0.381 nan 8.290 nan 0.000 0.486 192 A N 1.298 124.176 122.820 0.097 0.000 1.883 192 A HA -0.203 4.117 4.320 0.000 0.000 0.217 192 A C 2.324 180.016 177.584 0.180 0.000 1.186 192 A CA 2.046 54.194 52.037 0.184 0.000 0.624 192 A CB -0.605 18.480 19.000 0.141 0.000 0.822 192 A HN 0.520 nan 8.150 nan 0.000 0.444 193 R N -0.097 120.464 120.500 0.103 0.000 2.070 193 R HA -0.101 4.239 4.340 0.000 0.000 0.233 193 R C -0.823 175.504 176.300 0.045 0.000 1.137 193 R CA 1.832 57.980 56.100 0.080 0.000 0.945 193 R CB -1.482 28.849 30.300 0.052 0.000 0.845 193 R HN 0.333 nan 8.270 nan 0.000 0.430 194 P HA -0.199 nan 4.420 nan 0.000 0.216 194 P C 0.402 177.659 177.300 -0.071 0.000 1.154 194 P CA 2.023 65.112 63.100 -0.018 0.000 0.865 194 P CB -0.031 31.658 31.700 -0.019 0.000 0.789 195 K N -2.941 117.382 120.400 -0.129 0.000 2.211 195 K HA 0.002 4.322 4.320 0.000 0.000 0.201 195 K C 1.178 177.487 176.600 -0.486 0.000 1.052 195 K CA 1.112 57.171 56.287 -0.380 0.000 0.973 195 K CB -0.064 32.062 32.500 -0.624 0.000 0.766 195 K HN 0.243 nan 8.250 nan 0.000 0.466 196 Y N 0.125 120.440 120.300 0.024 0.000 2.563 196 Y HA 0.148 4.698 4.550 0.000 0.000 0.250 196 Y C 2.009 177.929 175.900 0.034 0.000 1.126 196 Y CA -0.505 57.614 58.100 0.031 0.000 1.231 196 Y CB 0.399 38.880 38.460 0.036 0.000 1.288 196 Y HN 0.006 nan 8.280 nan 0.000 0.537 197 Q N 0.917 120.802 119.800 0.141 0.000 2.119 197 Q HA -0.123 4.217 4.340 0.000 0.000 0.201 197 Q C 2.230 178.284 176.000 0.091 0.000 0.972 197 Q CA 1.503 57.371 55.803 0.108 0.000 0.847 197 Q CB 0.031 28.812 28.738 0.071 0.000 0.903 197 Q HN 0.441 nan 8.270 nan 0.000 0.433 198 A N 1.447 124.309 122.820 0.070 0.000 1.933 198 A HA -0.207 4.113 4.320 0.000 0.000 0.218 198 A C 2.025 179.657 177.584 0.081 0.000 1.175 198 A CA 1.651 53.724 52.037 0.061 0.000 0.628 198 A CB -0.539 18.483 19.000 0.037 0.000 0.814 198 A HN 0.425 nan 8.150 nan 0.000 0.444 199 K N -0.138 120.324 120.400 0.104 0.000 2.103 199 K HA -0.116 4.204 4.320 0.000 0.000 0.204 199 K C 2.249 178.929 176.600 0.133 0.000 1.052 199 K CA 1.592 57.953 56.287 0.123 0.000 0.945 199 K CB -0.278 32.323 32.500 0.169 0.000 0.722 199 K HN 0.391 nan 8.250 nan 0.000 0.443 200 S N 0.385 116.173 115.700 0.146 0.000 2.374 200 S HA -0.208 4.262 4.470 0.000 0.000 0.227 200 S C 2.062 176.745 174.600 0.139 0.000 1.037 200 S CA 1.503 59.783 58.200 0.133 0.000 1.024 200 S CB -0.445 62.823 63.200 0.115 0.000 0.861 200 S HN 0.486 nan 8.310 nan 0.000 0.456 201 A N 1.243 124.135 122.820 0.119 0.000 1.883 201 A HA 0.001 4.321 4.320 0.000 0.000 0.217 201 A C 2.215 179.882 177.584 0.137 0.000 1.186 201 A CA 1.685 53.796 52.037 0.124 0.000 0.624 201 A CB -0.887 18.166 19.000 0.089 0.000 0.822 201 A HN 0.636 nan 8.150 nan 0.000 0.444 202 I N -0.346 120.288 120.570 0.108 0.000 2.226 202 I HA -0.245 3.925 4.170 0.000 0.000 0.245 202 I C 2.345 178.522 176.117 0.100 0.000 1.100 202 I CA 0.998 62.352 61.300 0.090 0.000 1.374 202 I CB -0.248 37.795 38.000 0.073 0.000 1.057 202 I HN 0.289 nan 8.210 nan 0.000 0.413 203 L N -0.380 120.916 121.223 0.122 0.000 2.083 203 L HA -0.259 4.081 4.340 0.000 0.000 0.209 203 L C 2.659 179.621 176.870 0.153 0.000 1.083 203 L CA 1.434 56.352 54.840 0.130 0.000 0.752 203 L CB -0.756 41.385 42.059 0.137 0.000 0.899 203 L HN 0.331 nan 8.230 nan 0.000 0.433 204 H N 0.098 119.221 119.070 0.087 0.000 2.395 204 H HA -0.074 4.482 4.556 0.000 0.000 0.299 204 H C 2.172 177.546 175.328 0.076 0.000 1.070 204 H CA 1.393 57.493 56.048 0.087 0.000 1.356 204 H CB 0.078 29.887 29.762 0.078 0.000 1.401 204 H HN 0.166 nan 8.280 nan 0.000 0.524 205 I N 0.313 120.916 120.570 0.055 0.000 2.208 205 I HA -0.298 3.872 4.170 0.000 0.000 0.245 205 I C 2.246 178.330 176.117 -0.055 0.000 1.097 205 I CA 1.584 62.876 61.300 -0.014 0.000 1.363 205 I CB -0.196 37.824 38.000 0.034 0.000 1.051 205 I HN 0.276 nan 8.210 nan 0.000 0.413 206 K N 0.387 120.789 120.400 0.004 0.000 2.025 206 K HA -0.231 4.089 4.320 0.000 0.000 0.207 206 K C 2.072 178.723 176.600 0.086 0.000 1.049 206 K CA 1.593 57.901 56.287 0.036 0.000 0.933 206 K CB -0.201 32.354 32.500 0.091 0.000 0.714 206 K HN 0.268 nan 8.250 nan 0.000 0.438 207 E N 0.552 120.807 120.200 0.091 0.000 2.110 207 E HA -0.163 4.187 4.350 0.000 0.000 0.193 207 E C 1.495 178.151 176.600 0.094 0.000 0.988 207 E CA 1.495 58.001 56.400 0.175 0.000 0.804 207 E CB 0.062 29.822 29.700 0.100 0.000 0.745 207 E HN 0.108 nan 8.360 nan 0.000 0.458 208 T N 0.926 115.393 114.554 -0.145 0.000 2.929 208 T HA -0.076 4.274 4.350 0.000 0.000 0.271 208 T C 1.289 175.915 174.700 -0.123 0.000 1.085 208 T CA 0.831 62.822 62.100 -0.181 0.000 1.125 208 T CB -0.019 68.666 68.868 -0.305 0.000 0.874 208 T HN 0.100 nan 8.240 nan 0.000 0.494 209 K N 0.696 120.971 120.400 -0.208 0.000 2.504 209 K HA 0.018 4.338 4.320 0.000 0.000 0.195 209 K C 0.346 176.661 176.600 -0.476 0.000 1.036 209 K CA 0.724 56.792 56.287 -0.365 0.000 0.984 209 K CB -0.117 32.081 32.500 -0.502 0.000 0.788 209 K HN 0.536 nan 8.250 nan 0.000 0.488 210 Y N -0.113 120.193 120.300 0.010 0.000 2.636 210 Y HA 0.149 4.699 4.550 0.000 0.000 0.260 210 Y C 0.458 176.406 175.900 0.080 0.000 1.177 210 Y CA -0.640 57.490 58.100 0.049 0.000 1.209 210 Y CB 0.478 38.966 38.460 0.046 0.000 1.166 210 Y HN -0.344 nan 8.280 nan 0.000 0.531 211 V N 1.572 121.560 119.914 0.123 0.000 2.583 211 V HA 0.224 4.344 4.120 0.000 0.000 0.287 211 V C -0.003 176.172 176.094 0.136 0.000 1.051 211 V CA -0.603 61.774 62.300 0.128 0.000 1.010 211 V CB 1.389 33.246 31.823 0.056 0.000 0.988 211 V HN -0.072 nan 8.190 nan 0.000 0.478 212 V N 4.096 124.126 119.914 0.194 0.000 2.376 212 V HA 0.256 4.377 4.120 0.000 0.000 0.287 212 V C 0.335 176.477 176.094 0.081 0.000 1.015 212 V CA -0.607 61.760 62.300 0.112 0.000 0.834 212 V CB 1.587 33.450 31.823 0.066 0.000 1.001 212 V HN 0.918 nan 8.190 nan 0.000 0.428 213 T N 3.936 118.511 114.554 0.036 0.000 2.934 213 T HA 0.335 4.685 4.350 0.000 0.000 0.306 213 T C 1.384 176.089 174.700 0.009 0.000 1.042 213 T CA 1.551 63.660 62.100 0.015 0.000 1.145 213 T CB 0.571 69.436 68.868 -0.004 0.000 0.982 213 T HN 1.482 nan 8.240 nan 0.000 0.544 214 G N 2.844 111.651 108.800 0.011 0.000 2.196 214 G HA2 -0.311 3.649 3.960 0.000 0.000 0.268 214 G HA3 -0.311 3.649 3.960 0.000 0.000 0.268 214 G C 0.192 175.091 174.900 -0.002 0.000 0.975 214 G CA 0.864 45.966 45.100 0.003 0.000 0.648 214 G HN 0.810 nan 8.290 nan 0.000 0.538 215 K N 0.774 121.176 120.400 0.003 0.000 2.234 215 K HA 0.372 4.692 4.320 0.000 0.000 0.282 215 K C 0.070 176.677 176.600 0.013 0.000 1.039 215 K CA -0.761 55.490 56.287 -0.061 0.000 0.928 215 K CB 0.211 32.593 32.500 -0.197 0.000 1.039 215 K HN 0.114 nan 8.250 nan 0.000 0.470 216 N N 4.425 123.114 118.700 -0.019 0.000 2.525 216 N HA 0.211 4.951 4.740 0.000 0.000 0.271 216 N C -2.550 173.061 175.510 0.169 0.000 1.194 216 N CA -1.731 51.355 53.050 0.060 0.000 0.964 216 N CB 0.684 39.182 38.487 0.018 0.000 1.126 216 N HN 0.446 nan 8.380 nan 0.000 0.452 217 P HA -0.029 nan 4.420 nan 0.000 0.266 217 P C -0.384 177.081 177.300 0.274 0.000 1.193 217 P CA 0.293 63.578 63.100 0.309 0.000 0.770 217 P CB 0.525 32.300 31.700 0.125 0.000 0.836 218 Q N 1.547 121.579 119.800 0.385 0.000 2.274 218 Q HA 0.270 4.610 4.340 0.000 0.000 0.260 218 Q C -0.169 175.890 176.000 0.098 0.000 0.974 218 Q CA -0.651 55.290 55.803 0.230 0.000 0.876 218 Q CB 1.801 30.729 28.738 0.317 0.000 1.297 218 Q HN 0.424 nan 8.270 nan 0.000 0.446 219 E N 1.864 122.095 120.200 0.052 0.000 2.343 219 E HA 0.398 4.748 4.350 0.000 0.000 0.269 219 E C -1.117 175.483 176.600 0.000 0.000 1.047 219 E CA -0.178 56.230 56.400 0.013 0.000 0.874 219 E CB 0.620 30.324 29.700 0.006 0.000 1.033 219 E HN 0.403 nan 8.360 nan 0.000 0.409 220 L N 3.522 124.728 121.223 -0.028 0.000 2.381 220 L HA 0.584 4.924 4.340 0.000 0.000 0.268 220 L C 0.046 176.885 176.870 -0.051 0.000 0.997 220 L CA -1.012 53.798 54.840 -0.051 0.000 0.818 220 L CB 2.029 44.032 42.059 -0.094 0.000 1.310 220 L HN 0.501 nan 8.230 nan 0.000 0.416 221 R N 0.722 121.193 120.500 -0.049 0.000 2.540 221 R HA 0.500 4.840 4.340 0.000 0.000 0.287 221 R C 0.023 176.296 176.300 -0.045 0.000 0.980 221 R CA -0.623 55.456 56.100 -0.035 0.000 0.966 221 R CB 2.095 32.384 30.300 -0.018 0.000 1.106 221 R HN 0.437 nan 8.270 nan 0.000 0.480 222 V N 2.387 122.289 119.914 -0.019 0.000 3.391 222 V HA -0.287 3.833 4.120 0.000 0.000 0.232 222 V C 0.646 176.763 176.094 0.038 0.000 1.685 222 V CA 1.385 63.691 62.300 0.011 0.000 1.487 222 V CB 0.098 31.933 31.823 0.021 0.000 1.185 222 V HN 1.011 nan 8.190 nan 0.000 0.492 223 A N 0.000 122.876 122.820 0.094 0.000 2.254 223 A HA 0.000 4.320 4.320 0.000 0.000 0.244 223 A CA 0.000 52.131 52.037 0.157 0.000 0.836 223 A CB 0.000 19.085 19.000 0.142 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486