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 2qsv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLQVSNARL LFPISXPEDE GVVRLVVNNT DESDLQVAVV SLPSFVSLDD DATA SEQUENCE RAFRLQAREP RELNLSLAVP RNXPPGXKDE PLVLEVTSPE TGKKAVDSVX DATA SEQUENCE VSLPLVDNFP ALTAAQTGVX ELSTYLDXGQ LDGETTKAAI EIRNVGAGPL DATA SEQUENCE RLHSVTTRNP ALTAVPDRTE IKPGGSTLLR IAVDPQVXKA EGWQSIAADI DATA SEQUENCE SIICNDPQAP LRRIKVKAEL 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 P HA 0.083 nan 4.420 nan 0.000 0.215 2 P C 1.036 178.343 177.300 0.012 0.000 1.157 2 P CA 0.432 63.536 63.100 0.006 0.000 0.863 2 P CB 0.120 31.822 31.700 0.004 0.000 0.787 3 L N 0.702 121.933 121.223 0.013 0.000 2.455 3 L HA 0.087 4.427 4.340 0.001 0.000 0.272 3 L C 0.347 177.231 176.870 0.024 0.000 1.174 3 L CA 0.420 55.275 54.840 0.024 0.000 0.869 3 L CB 0.095 42.169 42.059 0.026 0.000 1.130 3 L HN 0.024 nan 8.230 nan 0.000 0.474 4 Q N 4.102 123.919 119.800 0.028 0.000 2.342 4 Q HA 0.651 4.992 4.340 0.001 0.000 0.267 4 Q C -1.509 174.508 176.000 0.027 0.000 1.038 4 Q CA -0.935 54.882 55.803 0.023 0.000 0.832 4 Q CB 2.055 30.805 28.738 0.019 0.000 1.323 4 Q HN 0.597 nan 8.270 nan 0.000 0.448 5 V N 0.649 120.577 119.914 0.023 0.000 2.628 5 V HA 0.420 4.540 4.120 0.001 0.000 0.306 5 V C 0.859 176.960 176.094 0.013 0.000 1.045 5 V CA 0.011 62.324 62.300 0.022 0.000 0.905 5 V CB 1.459 33.297 31.823 0.024 0.000 0.997 5 V HN 0.967 nan 8.190 nan 0.000 0.436 6 S N 2.834 118.539 115.700 0.007 0.000 2.383 6 S HA -0.078 4.393 4.470 0.001 0.000 0.229 6 S C 0.726 175.325 174.600 -0.000 0.000 1.030 6 S CA 1.168 59.368 58.200 0.000 0.000 1.002 6 S CB -0.721 62.474 63.200 -0.008 0.000 0.829 6 S HN 0.893 nan 8.310 nan 0.000 0.467 7 N N -0.376 118.325 118.700 0.001 0.000 2.287 7 N HA 0.547 5.287 4.740 0.001 0.000 0.289 7 N C 0.242 175.757 175.510 0.008 0.000 1.066 7 N CA 0.194 53.244 53.050 0.000 0.000 0.841 7 N CB 2.029 40.510 38.487 -0.011 0.000 1.599 7 N HN 0.206 nan 8.380 nan 0.000 0.476 8 A N 1.771 124.599 122.820 0.013 0.000 1.970 8 A HA 0.047 4.367 4.320 0.001 0.000 0.216 8 A C 0.677 178.273 177.584 0.021 0.000 1.170 8 A CA 1.081 53.130 52.037 0.019 0.000 0.645 8 A CB 0.170 19.185 19.000 0.024 0.000 0.816 8 A HN 0.560 nan 8.150 nan 0.000 0.447 9 R N -1.159 119.351 120.500 0.016 0.000 2.686 9 R HA 0.711 5.051 4.340 0.001 0.000 0.283 9 R C -1.663 174.639 176.300 0.002 0.000 0.978 9 R CA -0.539 55.574 56.100 0.020 0.000 0.897 9 R CB 1.695 32.011 30.300 0.027 0.000 1.192 9 R HN 0.185 nan 8.270 nan 0.000 0.457 10 L N 2.930 124.155 121.223 0.003 0.000 2.365 10 L HA 0.581 4.921 4.340 0.001 0.000 0.273 10 L C -1.270 175.580 176.870 -0.033 0.000 1.000 10 L CA -1.145 53.667 54.840 -0.048 0.000 0.819 10 L CB 2.044 44.051 42.059 -0.085 0.000 1.284 10 L HN 0.334 nan 8.230 nan 0.000 0.418 11 L N 2.764 123.936 121.223 -0.085 0.000 2.441 11 L HA 0.551 4.892 4.340 0.001 0.000 0.270 11 L C -0.974 175.859 176.870 -0.062 0.000 0.973 11 L CA 0.041 54.873 54.840 -0.013 0.000 0.842 11 L CB 1.286 43.353 42.059 0.013 0.000 1.239 11 L HN 0.206 nan 8.230 nan 0.000 0.406 12 F N 5.989 125.969 119.950 0.050 0.000 2.450 12 F HA 0.461 4.988 4.527 0.001 0.000 0.339 12 F C -1.432 174.375 175.800 0.011 0.000 1.146 12 F CA -0.987 57.034 58.000 0.036 0.000 1.267 12 F CB 0.093 39.115 39.000 0.036 0.000 1.178 12 F HN 0.449 nan 8.300 nan 0.000 0.585 13 P HA 0.076 nan 4.420 nan 0.000 0.271 13 P C -0.290 177.072 177.300 0.103 0.000 1.233 13 P CA -0.181 62.992 63.100 0.121 0.000 0.789 13 P CB 0.472 32.233 31.700 0.101 0.000 0.951 14 I N 0.499 121.109 120.570 0.065 0.000 2.906 14 I HA -0.097 4.074 4.170 0.001 0.000 0.301 14 I C 0.985 177.125 176.117 0.039 0.000 1.221 14 I CA 1.375 62.703 61.300 0.046 0.000 1.435 14 I CB -0.523 37.508 38.000 0.052 0.000 1.345 14 I HN 0.284 nan 8.210 nan 0.000 0.558 18 E N 0.631 120.797 120.200 -0.057 0.000 2.474 18 E HA 0.048 4.399 4.350 0.001 0.000 0.194 18 E C -0.221 176.361 176.600 -0.031 0.000 1.041 18 E CA 0.418 56.795 56.400 -0.039 0.000 0.874 18 E CB 0.075 29.758 29.700 -0.029 0.000 0.914 18 E HN 0.464 nan 8.360 nan 0.000 0.498 19 D N 2.187 122.565 120.400 -0.036 0.000 2.449 19 D HA 0.011 4.651 4.640 0.001 0.000 0.236 19 D C 0.550 176.836 176.300 -0.024 0.000 1.149 19 D CA 0.688 54.675 54.000 -0.022 0.000 0.878 19 D CB 0.867 41.656 40.800 -0.018 0.000 1.198 19 D HN -0.008 nan 8.370 nan 0.000 0.446 20 E N -0.016 120.186 120.200 0.003 0.000 2.239 20 E HA 0.729 5.079 4.350 0.001 0.000 0.261 20 E C 0.207 176.843 176.600 0.060 0.000 1.016 20 E CA -1.094 55.318 56.400 0.021 0.000 0.882 20 E CB 1.727 31.443 29.700 0.028 0.000 1.190 20 E HN 0.493 nan 8.360 nan 0.000 0.415 21 G N -0.578 108.291 108.800 0.114 0.000 2.361 21 G HA2 0.347 4.308 3.960 0.001 0.000 0.299 21 G HA3 0.347 4.308 3.960 0.001 0.000 0.299 21 G C -1.952 173.164 174.900 0.360 0.000 1.544 21 G CA -0.537 44.699 45.100 0.226 0.000 0.860 21 G HN 0.375 nan 8.290 nan 0.000 0.610 22 V N 0.154 120.255 119.914 0.311 0.000 2.851 22 V HA 0.784 4.905 4.120 0.001 0.000 0.307 22 V C -1.052 175.020 176.094 -0.038 0.000 1.129 22 V CA -0.547 61.877 62.300 0.207 0.000 0.932 22 V CB 2.006 33.892 31.823 0.106 0.000 1.024 22 V HN 1.027 nan 8.190 nan 0.000 0.426 23 V N 6.568 126.353 119.914 -0.215 0.000 2.680 23 V HA 0.658 4.778 4.120 0.001 0.000 0.309 23 V C -0.194 175.804 176.094 -0.159 0.000 1.052 23 V CA -0.775 61.319 62.300 -0.344 0.000 0.908 23 V CB 2.043 33.416 31.823 -0.750 0.000 1.001 23 V HN 0.916 nan 8.190 nan 0.000 0.431 24 R N 3.419 123.847 120.500 -0.120 0.000 2.387 24 R HA 0.722 5.063 4.340 0.001 0.000 0.314 24 R C -1.759 174.503 176.300 -0.064 0.000 0.958 24 R CA -0.642 55.414 56.100 -0.072 0.000 0.846 24 R CB 1.517 31.784 30.300 -0.054 0.000 1.147 24 R HN 0.582 nan 8.270 nan 0.000 0.447 25 L N 5.121 126.315 121.223 -0.048 0.000 2.333 25 L HA 0.436 4.777 4.340 0.001 0.000 0.280 25 L C -1.381 175.472 176.870 -0.029 0.000 1.004 25 L CA -0.580 54.241 54.840 -0.031 0.000 0.820 25 L CB 2.136 44.187 42.059 -0.014 0.000 1.247 25 L HN 0.421 nan 8.230 nan 0.000 0.416 26 V N 6.038 125.940 119.914 -0.021 0.000 2.333 26 V HA 0.419 4.540 4.120 0.001 0.000 0.274 26 V C -0.019 176.077 176.094 0.003 0.000 1.028 26 V CA -0.609 61.680 62.300 -0.019 0.000 0.851 26 V CB 1.361 33.172 31.823 -0.020 0.000 1.000 26 V HN 0.622 nan 8.190 nan 0.000 0.456 27 V N 3.233 123.157 119.914 0.016 0.000 2.617 27 V HA 0.772 4.893 4.120 0.001 0.000 0.298 27 V C -0.357 175.766 176.094 0.050 0.000 1.048 27 V CA -0.710 61.623 62.300 0.054 0.000 0.964 27 V CB 1.640 33.539 31.823 0.126 0.000 1.004 27 V HN 1.044 nan 8.190 nan 0.000 0.466 28 N N 0.896 119.627 118.700 0.052 0.000 2.397 28 N HA 0.297 5.037 4.740 0.001 0.000 0.291 28 N C -1.106 174.431 175.510 0.045 0.000 1.065 28 N CA -0.651 52.424 53.050 0.042 0.000 0.884 28 N CB 1.460 39.962 38.487 0.024 0.000 1.551 28 N HN 0.819 nan 8.380 nan 0.000 0.487 29 N N 1.343 120.072 118.700 0.047 0.000 2.415 29 N HA 0.086 4.826 4.740 0.001 0.000 0.250 29 N C 0.012 175.537 175.510 0.025 0.000 1.127 29 N CA -0.063 53.010 53.050 0.039 0.000 0.945 29 N CB 0.544 39.058 38.487 0.045 0.000 1.196 29 N HN 0.578 nan 8.380 nan 0.000 0.499 30 T N 2.000 116.566 114.554 0.020 0.000 2.770 30 T HA -0.076 4.275 4.350 0.001 0.000 0.258 30 T C -0.404 174.303 174.700 0.012 0.000 1.039 30 T CA 1.003 63.111 62.100 0.015 0.000 1.143 30 T CB -0.081 68.795 68.868 0.013 0.000 0.866 30 T HN 0.594 nan 8.240 nan 0.000 0.428 31 D N 1.626 122.032 120.400 0.011 0.000 2.428 31 D HA 0.456 5.096 4.640 0.001 0.000 0.221 31 D C 0.447 176.751 176.300 0.007 0.000 1.123 31 D CA -0.223 53.782 54.000 0.008 0.000 0.869 31 D CB 0.790 41.593 40.800 0.006 0.000 1.032 31 D HN -0.037 nan 8.370 nan 0.000 0.506 32 E N 0.043 120.248 120.200 0.008 0.000 4.027 32 E HA -0.248 4.103 4.350 0.001 0.000 0.194 32 E C 0.395 176.999 176.600 0.007 0.000 1.213 32 E CA 1.747 58.151 56.400 0.006 0.000 2.285 32 E CB -1.264 28.439 29.700 0.004 0.000 1.825 32 E HN 0.422 nan 8.360 nan 0.000 0.363 33 S N -0.369 115.335 115.700 0.006 0.000 2.795 33 S HA 0.440 4.911 4.470 0.001 0.000 0.308 33 S C -1.258 173.346 174.600 0.008 0.000 1.098 33 S CA -0.192 58.012 58.200 0.006 0.000 0.934 33 S CB 0.794 63.996 63.200 0.003 0.000 1.300 33 S HN 0.196 nan 8.310 nan 0.000 0.566 34 D N 1.710 122.114 120.400 0.006 0.000 2.493 34 D HA 0.241 4.881 4.640 0.001 0.000 0.240 34 D C -0.673 175.628 176.300 0.001 0.000 1.142 34 D CA 0.721 54.725 54.000 0.007 0.000 0.872 34 D CB 0.087 40.890 40.800 0.004 0.000 1.173 34 D HN 0.302 nan 8.370 nan 0.000 0.467 35 L N 2.553 123.778 121.223 0.003 0.000 2.313 35 L HA 0.256 4.596 4.340 0.001 0.000 0.283 35 L C 0.052 176.901 176.870 -0.035 0.000 1.013 35 L CA -0.835 53.998 54.840 -0.013 0.000 0.816 35 L CB 1.635 43.693 42.059 -0.002 0.000 1.236 35 L HN 0.218 nan 8.230 nan 0.000 0.419 36 Q N 2.684 122.447 119.800 -0.063 0.000 2.303 36 Q HA 0.452 4.793 4.340 0.001 0.000 0.257 36 Q C -1.294 174.597 176.000 -0.182 0.000 0.941 36 Q CA -0.257 55.482 55.803 -0.107 0.000 0.931 36 Q CB 1.626 30.316 28.738 -0.080 0.000 1.215 36 Q HN 0.388 nan 8.270 nan 0.000 0.437 37 V N 2.910 122.615 119.914 -0.348 0.000 2.448 37 V HA 0.881 5.002 4.120 0.001 0.000 0.295 37 V C -0.653 175.086 176.094 -0.592 0.000 1.025 37 V CA -0.756 61.237 62.300 -0.512 0.000 0.859 37 V CB 1.447 32.818 31.823 -0.754 0.000 0.988 37 V HN 0.844 nan 8.190 nan 0.000 0.431 38 A N 4.170 126.788 122.820 -0.337 0.000 2.343 38 A HA 0.781 5.101 4.320 0.001 0.000 0.316 38 A C -0.627 176.872 177.584 -0.141 0.000 1.104 38 A CA -0.574 51.325 52.037 -0.231 0.000 0.768 38 A CB 1.635 20.553 19.000 -0.136 0.000 1.213 38 A HN 0.679 nan 8.150 nan 0.000 0.456 39 V N 4.610 124.480 119.914 -0.073 0.000 2.352 39 V HA 0.087 4.208 4.120 0.001 0.000 0.253 39 V C 1.455 177.540 176.094 -0.014 0.000 1.083 39 V CA 0.513 62.811 62.300 -0.003 0.000 0.993 39 V CB 0.291 32.153 31.823 0.065 0.000 1.111 39 V HN 0.934 nan 8.190 nan 0.000 0.490 40 V N 1.613 121.513 119.914 -0.024 0.000 3.129 40 V HA 0.224 4.344 4.120 0.001 0.000 0.259 40 V C 0.832 176.916 176.094 -0.018 0.000 1.116 40 V CA 0.840 63.126 62.300 -0.023 0.000 1.127 40 V CB 0.399 32.206 31.823 -0.028 0.000 0.742 40 V HN 0.638 nan 8.190 nan 0.000 0.474 41 S N -0.455 115.235 115.700 -0.017 0.000 2.546 41 S HA 0.734 5.205 4.470 0.001 0.000 0.272 41 S C -1.183 173.398 174.600 -0.031 0.000 1.140 41 S CA -0.614 57.572 58.200 -0.023 0.000 0.920 41 S CB 1.564 64.751 63.200 -0.021 0.000 1.083 41 S HN 0.369 nan 8.310 nan 0.000 0.476 42 L N 4.225 125.419 121.223 -0.048 0.000 2.334 42 L HA 0.571 4.912 4.340 0.001 0.000 0.273 42 L C -2.183 174.601 176.870 -0.143 0.000 1.013 42 L CA -2.480 52.313 54.840 -0.079 0.000 0.816 42 L CB 1.885 43.903 42.059 -0.068 0.000 1.278 42 L HN 0.478 nan 8.230 nan 0.000 0.431 43 P HA -0.054 nan 4.420 nan 0.000 0.264 43 P C 0.523 177.562 177.300 -0.435 0.000 1.179 43 P CA 0.091 62.904 63.100 -0.479 0.000 0.763 43 P CB 0.602 31.716 31.700 -0.976 0.000 0.806 44 S N 2.024 117.550 115.700 -0.289 0.000 2.469 44 S HA -0.177 4.293 4.470 0.001 0.000 0.238 44 S C 1.129 175.694 174.600 -0.057 0.000 0.998 44 S CA 0.957 59.093 58.200 -0.106 0.000 0.957 44 S CB -1.154 62.055 63.200 0.015 0.000 0.764 44 S HN 0.541 nan 8.310 nan 0.000 0.514 45 F N 1.292 121.223 119.950 -0.031 0.000 2.653 45 F HA 0.647 5.175 4.527 0.001 0.000 0.304 45 F C 0.174 175.911 175.800 -0.104 0.000 1.092 45 F CA -0.993 56.956 58.000 -0.085 0.000 1.279 45 F CB -0.369 38.555 39.000 -0.127 0.000 1.044 45 F HN 0.173 nan 8.300 nan 0.000 0.564 46 V N -2.207 117.596 119.914 -0.186 0.000 3.046 46 V HA 0.789 4.909 4.120 0.001 0.000 0.316 46 V C -0.436 175.643 176.094 -0.024 0.000 1.104 46 V CA -0.768 61.502 62.300 -0.050 0.000 1.006 46 V CB 1.657 33.489 31.823 0.015 0.000 1.058 46 V HN 0.063 nan 8.190 nan 0.000 0.440 47 S N 2.296 118.012 115.700 0.027 0.000 2.482 47 S HA 0.886 5.356 4.470 0.001 0.000 0.303 47 S C -1.079 173.544 174.600 0.037 0.000 1.091 47 S CA -0.463 57.751 58.200 0.023 0.000 1.057 47 S CB 1.205 64.421 63.200 0.027 0.000 1.031 47 S HN 1.035 nan 8.310 nan 0.000 0.485 48 L N 3.294 124.533 121.223 0.026 0.000 2.528 48 L HA 0.510 4.850 4.340 0.001 0.000 0.267 48 L C -0.265 176.623 176.870 0.031 0.000 0.961 48 L CA -0.178 54.682 54.840 0.032 0.000 0.866 48 L CB 1.716 43.798 42.059 0.038 0.000 1.248 48 L HN 0.543 nan 8.230 nan 0.000 0.404 49 D N 1.156 121.572 120.400 0.028 0.000 2.240 49 D HA -0.019 4.622 4.640 0.001 0.000 0.206 49 D C -0.034 176.293 176.300 0.045 0.000 0.963 49 D CA 0.670 54.688 54.000 0.029 0.000 0.863 49 D CB 0.350 41.162 40.800 0.020 0.000 0.973 49 D HN 0.534 nan 8.370 nan 0.000 0.501 50 D N 0.977 121.399 120.400 0.037 0.000 2.541 50 D HA 0.040 4.681 4.640 0.001 0.000 0.231 50 D C 0.948 177.356 176.300 0.179 0.000 1.163 50 D CA 0.147 54.181 54.000 0.056 0.000 1.077 50 D CB -0.030 40.732 40.800 -0.063 0.000 1.110 50 D HN 0.022 nan 8.370 nan 0.000 0.499 51 R N 0.811 121.426 120.500 0.191 0.000 2.279 51 R HA 0.337 4.677 4.340 0.001 0.000 0.195 51 R C 0.028 176.411 176.300 0.137 0.000 0.905 51 R CA 0.017 56.218 56.100 0.168 0.000 1.044 51 R CB 0.926 31.273 30.300 0.078 0.000 1.056 51 R HN 0.197 nan 8.270 nan 0.000 0.535 52 A N 1.536 124.457 122.820 0.167 0.000 2.679 52 A HA 0.478 4.798 4.320 0.001 0.000 0.288 52 A C -0.878 176.763 177.584 0.094 0.000 1.160 52 A CA -0.718 51.324 52.037 0.010 0.000 0.763 52 A CB 0.208 19.204 19.000 -0.007 0.000 1.270 52 A HN 0.213 nan 8.150 nan 0.000 0.417 53 F N -0.646 119.302 119.950 -0.003 0.000 2.620 53 F HA 0.915 5.442 4.527 0.001 0.000 0.320 53 F C -0.239 175.560 175.800 -0.002 0.000 1.069 53 F CA -1.386 56.612 58.000 -0.002 0.000 0.953 53 F CB 1.246 40.245 39.000 -0.002 0.000 1.322 53 F HN 0.336 nan 8.300 nan 0.000 0.479 54 R N 1.186 121.811 120.500 0.207 0.000 2.486 54 R HA 0.746 5.086 4.340 0.001 0.000 0.286 54 R C -1.487 174.940 176.300 0.211 0.000 0.999 54 R CA -0.567 55.609 56.100 0.128 0.000 0.993 54 R CB 1.401 31.744 30.300 0.071 0.000 1.084 54 R HN 0.795 nan 8.270 nan 0.000 0.487 55 L N 3.303 124.614 121.223 0.146 0.000 2.385 55 L HA 0.284 4.625 4.340 0.001 0.000 0.273 55 L C 0.545 177.459 176.870 0.073 0.000 0.990 55 L CA -0.693 54.231 54.840 0.140 0.000 0.821 55 L CB 2.211 44.372 42.059 0.169 0.000 1.279 55 L HN 0.690 nan 8.230 nan 0.000 0.412 56 Q N 2.565 122.400 119.800 0.057 0.000 2.013 56 Q HA 0.341 4.681 4.340 0.001 0.000 0.195 56 Q C 0.281 176.298 176.000 0.029 0.000 0.974 56 Q CA 0.706 56.531 55.803 0.036 0.000 0.826 56 Q CB 0.507 29.262 28.738 0.028 0.000 0.895 56 Q HN 0.677 nan 8.270 nan 0.000 0.448 57 A N -0.649 122.188 122.820 0.028 0.000 2.567 57 A HA 0.592 4.913 4.320 0.001 0.000 0.291 57 A C -0.801 176.795 177.584 0.020 0.000 1.048 57 A CA -0.114 51.936 52.037 0.022 0.000 0.661 57 A CB 1.002 20.012 19.000 0.016 0.000 1.288 57 A HN 0.140 nan 8.150 nan 0.000 0.424 58 R N -0.152 120.358 120.500 0.017 0.000 4.067 58 R HA -0.146 4.194 4.340 0.001 0.000 0.302 58 R C -0.018 176.292 176.300 0.017 0.000 0.241 58 R CA 2.074 58.182 56.100 0.014 0.000 1.020 58 R CB -1.055 29.251 30.300 0.010 0.000 1.057 58 R HN 1.372 nan 8.270 nan 0.000 0.533 59 E N 1.270 121.478 120.200 0.013 0.000 3.898 59 E HA 0.333 4.684 4.350 0.001 0.000 0.219 59 E C -2.287 174.316 176.600 0.006 0.000 1.207 59 E CA -1.317 55.090 56.400 0.012 0.000 1.240 59 E CB 1.476 31.180 29.700 0.008 0.000 1.239 59 E HN 0.334 nan 8.360 nan 0.000 0.422 60 P HA 0.030 nan 4.420 nan 0.000 0.216 60 P C 0.534 177.819 177.300 -0.026 0.000 1.154 60 P CA 0.607 63.706 63.100 -0.002 0.000 0.857 60 P CB 0.488 32.194 31.700 0.011 0.000 0.787 61 R N 0.362 120.838 120.500 -0.040 0.000 2.758 61 R HA 0.375 4.716 4.340 0.001 0.000 0.265 61 R C -0.708 175.515 176.300 -0.127 0.000 1.016 61 R CA -0.477 55.554 56.100 -0.115 0.000 1.040 61 R CB 1.157 31.324 30.300 -0.223 0.000 1.152 61 R HN -0.053 nan 8.270 nan 0.000 0.503 62 E N 2.642 122.743 120.200 -0.165 0.000 2.222 62 E HA 0.347 4.697 4.350 0.001 0.000 0.267 62 E C -1.129 175.373 176.600 -0.164 0.000 0.884 62 E CA -0.719 55.603 56.400 -0.130 0.000 0.764 62 E CB 2.295 31.942 29.700 -0.088 0.000 1.169 62 E HN 0.379 nan 8.360 nan 0.000 0.413 63 L N 2.528 123.684 121.223 -0.111 0.000 2.333 63 L HA 0.464 4.805 4.340 0.001 0.000 0.280 63 L C -0.640 176.202 176.870 -0.047 0.000 1.004 63 L CA -0.772 54.016 54.840 -0.086 0.000 0.820 63 L CB 1.247 43.282 42.059 -0.041 0.000 1.247 63 L HN 0.422 nan 8.230 nan 0.000 0.416 64 N N 3.969 122.649 118.700 -0.033 0.000 2.511 64 N HA 0.474 5.214 4.740 0.001 0.000 0.249 64 N C -1.246 174.280 175.510 0.027 0.000 0.971 64 N CA -0.631 52.414 53.050 -0.009 0.000 0.938 64 N CB 1.385 39.868 38.487 -0.007 0.000 1.131 64 N HN 0.315 nan 8.380 nan 0.000 0.505 65 L N 1.999 123.249 121.223 0.045 0.000 2.283 65 L HA 0.298 4.638 4.340 0.001 0.000 0.287 65 L C 0.300 177.320 176.870 0.249 0.000 1.073 65 L CA 0.069 54.985 54.840 0.126 0.000 0.822 65 L CB 0.717 42.857 42.059 0.135 0.000 1.186 65 L HN 0.439 nan 8.230 nan 0.000 0.436 66 S N 3.232 119.054 115.700 0.203 0.000 2.537 66 S HA 0.438 4.908 4.470 0.001 0.000 0.275 66 S C -0.187 174.526 174.600 0.190 0.000 1.272 66 S CA -0.574 57.751 58.200 0.208 0.000 1.050 66 S CB 1.049 64.311 63.200 0.103 0.000 0.961 66 S HN 0.411 nan 8.310 nan 0.000 0.496 67 L N 3.386 124.674 121.223 0.107 0.000 2.410 67 L HA 0.484 4.824 4.340 0.001 0.000 0.273 67 L C 0.017 176.838 176.870 -0.081 0.000 1.144 67 L CA 0.399 55.117 54.840 -0.205 0.000 0.863 67 L CB 0.189 41.996 42.059 -0.420 0.000 1.140 67 L HN 0.719 nan 8.230 nan 0.000 0.463 68 A N 5.494 128.277 122.820 -0.062 0.000 2.855 68 A HA 0.526 4.847 4.320 0.001 0.000 0.313 68 A C -0.905 176.674 177.584 -0.008 0.000 1.173 68 A CA -0.550 51.472 52.037 -0.026 0.000 0.753 68 A CB 0.357 19.354 19.000 -0.005 0.000 1.200 68 A HN 0.415 nan 8.150 nan 0.000 0.442 69 V N 3.281 123.174 119.914 -0.035 0.000 2.521 69 V HA 0.186 4.306 4.120 0.001 0.000 0.286 69 V C -1.936 174.151 176.094 -0.012 0.000 1.034 69 V CA -0.893 61.393 62.300 -0.024 0.000 1.045 69 V CB 0.648 32.421 31.823 -0.083 0.000 0.974 69 V HN 0.700 nan 8.190 nan 0.000 0.480 70 P HA 0.130 nan 4.420 nan 0.000 0.265 70 P C 0.027 177.316 177.300 -0.019 0.000 1.193 70 P CA -0.212 62.888 63.100 0.001 0.000 0.765 70 P CB 0.390 32.099 31.700 0.016 0.000 0.823 71 R N 3.662 124.150 120.500 -0.021 0.000 2.638 71 R HA 0.014 4.355 4.340 0.001 0.000 0.268 71 R C 0.494 176.776 176.300 -0.030 0.000 1.006 71 R CA 0.648 56.731 56.100 -0.028 0.000 1.088 71 R CB -0.146 30.140 30.300 -0.022 0.000 0.950 71 R HN 0.593 nan 8.270 nan 0.000 0.419 75 P HA 0.467 nan 4.420 nan 0.000 0.273 75 P C 0.288 177.440 177.300 -0.247 0.000 1.250 75 P CA 0.847 63.723 63.100 -0.373 0.000 0.793 75 P CB 0.494 31.810 31.700 -0.640 0.000 1.011 79 D N 2.552 123.048 120.400 0.160 0.000 2.542 79 D HA 0.330 4.970 4.640 0.001 0.000 0.252 79 D C -0.798 175.634 176.300 0.220 0.000 1.222 79 D CA -0.276 53.842 54.000 0.196 0.000 0.895 79 D CB 1.987 42.856 40.800 0.115 0.000 1.207 79 D HN 0.338 nan 8.370 nan 0.000 0.558 80 E N 1.937 122.295 120.200 0.263 0.000 2.314 80 E HA 0.350 4.700 4.350 0.001 0.000 0.272 80 E C -2.616 174.018 176.600 0.056 0.000 0.884 80 E CA -1.910 54.567 56.400 0.129 0.000 0.753 80 E CB 3.399 33.141 29.700 0.070 0.000 1.213 80 E HN 0.120 nan 8.360 nan 0.000 0.432 81 P HA 0.146 nan 4.420 nan 0.000 0.279 81 P C -0.824 176.466 177.300 -0.016 0.000 1.239 81 P CA -0.618 62.490 63.100 0.014 0.000 0.789 81 P CB 0.871 32.580 31.700 0.016 0.000 0.933 82 L N 4.533 125.753 121.223 -0.005 0.000 2.260 82 L HA 0.261 4.601 4.340 0.001 0.000 0.289 82 L C -0.709 176.163 176.870 0.002 0.000 1.057 82 L CA -0.405 54.430 54.840 -0.009 0.000 0.811 82 L CB 0.688 42.749 42.059 0.003 0.000 1.184 82 L HN 0.065 nan 8.230 nan 0.000 0.429 83 V N 6.934 126.846 119.914 -0.004 0.000 2.383 83 V HA 0.348 4.468 4.120 0.001 0.000 0.275 83 V C 0.128 176.219 176.094 -0.004 0.000 1.036 83 V CA -0.494 61.804 62.300 -0.003 0.000 0.889 83 V CB 1.106 32.925 31.823 -0.008 0.000 0.985 83 V HN 0.575 nan 8.190 nan 0.000 0.459 84 L N 4.827 126.049 121.223 -0.003 0.000 2.280 84 L HA 0.555 4.896 4.340 0.001 0.000 0.287 84 L C 0.208 177.061 176.870 -0.029 0.000 1.023 84 L CA -0.157 54.676 54.840 -0.012 0.000 0.819 84 L CB 1.504 43.568 42.059 0.008 0.000 1.212 84 L HN 0.673 nan 8.230 nan 0.000 0.420 85 E N 3.579 123.747 120.200 -0.052 0.000 2.113 85 E HA 0.411 4.761 4.350 0.001 0.000 0.273 85 E C -1.507 175.045 176.600 -0.079 0.000 0.924 85 E CA -0.560 55.806 56.400 -0.056 0.000 0.764 85 E CB 1.871 31.538 29.700 -0.054 0.000 1.104 85 E HN 0.304 nan 8.360 nan 0.000 0.406 86 V N 4.352 124.230 119.914 -0.060 0.000 2.417 86 V HA 0.346 4.466 4.120 0.001 0.000 0.291 86 V C -0.068 175.995 176.094 -0.051 0.000 1.024 86 V CA -0.410 61.852 62.300 -0.064 0.000 0.861 86 V CB 1.784 33.582 31.823 -0.041 0.000 0.985 86 V HN 0.826 nan 8.190 nan 0.000 0.436 87 T N 1.250 115.769 114.554 -0.058 0.000 2.840 87 T HA 0.411 4.762 4.350 0.001 0.000 0.287 87 T C -0.232 174.446 174.700 -0.036 0.000 0.991 87 T CA -0.528 61.546 62.100 -0.043 0.000 0.964 87 T CB 1.453 70.294 68.868 -0.044 0.000 0.954 87 T HN 0.586 nan 8.240 nan 0.000 0.438 88 S N 4.636 120.322 115.700 -0.024 0.000 2.411 88 S HA 0.352 4.822 4.470 0.001 0.000 0.304 88 S C -1.362 173.229 174.600 -0.015 0.000 1.098 88 S CA -1.486 56.703 58.200 -0.017 0.000 1.068 88 S CB 0.298 63.491 63.200 -0.011 0.000 1.032 88 S HN 0.567 nan 8.310 nan 0.000 0.511 89 P HA -0.127 nan 4.420 nan 0.000 0.218 89 P C 0.723 178.017 177.300 -0.009 0.000 1.147 89 P CA 1.244 64.337 63.100 -0.013 0.000 0.827 89 P CB 0.292 31.985 31.700 -0.010 0.000 0.778 90 E N -2.597 117.599 120.200 -0.007 0.000 2.192 90 E HA 0.072 4.422 4.350 0.001 0.000 0.196 90 E C 1.342 177.939 176.600 -0.005 0.000 0.922 90 E CA 0.940 57.336 56.400 -0.005 0.000 0.924 90 E CB -0.837 28.861 29.700 -0.003 0.000 0.911 90 E HN -0.098 nan 8.360 nan 0.000 0.478 91 T N 0.687 115.238 114.554 -0.005 0.000 3.324 91 T HA 0.487 4.837 4.350 0.001 0.000 0.250 91 T C 0.114 174.811 174.700 -0.005 0.000 1.059 91 T CA 0.525 62.623 62.100 -0.004 0.000 0.951 91 T CB -0.169 68.697 68.868 -0.003 0.000 1.030 91 T HN 0.361 nan 8.240 nan 0.000 0.576 92 G N 0.917 109.713 108.800 -0.007 0.000 2.298 92 G HA2 0.041 4.001 3.960 0.001 0.000 0.309 92 G HA3 0.041 4.001 3.960 0.001 0.000 0.309 92 G C -0.236 174.657 174.900 -0.010 0.000 1.279 92 G CA -0.006 45.089 45.100 -0.008 0.000 1.042 92 G HN 0.196 nan 8.290 nan 0.000 0.480 93 K N -0.763 119.630 120.400 -0.012 0.000 2.639 93 K HA 0.437 4.757 4.320 0.001 0.000 0.242 93 K C -0.030 176.559 176.600 -0.018 0.000 1.386 93 K CA -0.049 56.229 56.287 -0.016 0.000 0.780 93 K CB 0.352 32.842 32.500 -0.016 0.000 1.790 93 K HN 0.283 nan 8.250 nan 0.000 0.369 94 K N 1.245 121.635 120.400 -0.017 0.000 2.159 94 K HA 0.554 4.875 4.320 0.001 0.000 0.266 94 K C -1.225 175.366 176.600 -0.015 0.000 0.975 94 K CA -0.522 55.754 56.287 -0.019 0.000 0.865 94 K CB 1.851 34.340 32.500 -0.018 0.000 1.087 94 K HN 0.437 nan 8.250 nan 0.000 0.446 95 A N 2.217 125.026 122.820 -0.017 0.000 2.414 95 A HA 0.630 4.950 4.320 0.001 0.000 0.306 95 A C -1.011 176.564 177.584 -0.015 0.000 1.054 95 A CA -0.710 51.319 52.037 -0.013 0.000 0.724 95 A CB 1.419 20.414 19.000 -0.009 0.000 1.267 95 A HN 0.356 nan 8.150 nan 0.000 0.418 96 V N 2.594 122.502 119.914 -0.011 0.000 2.495 96 V HA 0.558 4.679 4.120 0.001 0.000 0.298 96 V C -0.787 175.304 176.094 -0.005 0.000 1.031 96 V CA -0.472 61.822 62.300 -0.011 0.000 0.871 96 V CB 1.735 33.551 31.823 -0.011 0.000 0.988 96 V HN 0.964 nan 8.190 nan 0.000 0.432 97 D N 1.577 121.975 120.400 -0.003 0.000 2.596 97 D HA 0.609 5.250 4.640 0.001 0.000 0.234 97 D C -0.972 175.332 176.300 0.007 0.000 1.181 97 D CA -0.133 53.870 54.000 0.004 0.000 0.856 97 D CB 2.791 43.596 40.800 0.008 0.000 1.498 97 D HN 0.656 nan 8.370 nan 0.000 0.446 98 S N -0.144 115.563 115.700 0.012 0.000 2.542 98 S HA 0.781 5.251 4.470 0.001 0.000 0.293 98 S C -0.481 174.131 174.600 0.020 0.000 1.089 98 S CA -0.573 57.636 58.200 0.014 0.000 0.961 98 S CB 1.839 65.047 63.200 0.014 0.000 1.062 98 S HN 0.177 nan 8.310 nan 0.000 0.483 102 S N 4.238 120.127 115.700 0.316 0.000 2.501 102 S HA 0.883 5.354 4.470 0.001 0.000 0.301 102 S C -0.907 173.817 174.600 0.207 0.000 1.096 102 S CA -0.550 57.790 58.200 0.233 0.000 1.063 102 S CB 1.844 65.118 63.200 0.123 0.000 1.042 102 S HN 0.758 nan 8.310 nan 0.000 0.494 103 L N 4.722 125.909 121.223 -0.061 0.000 2.404 103 L HA 0.571 4.911 4.340 0.001 0.000 0.272 103 L C -2.848 173.918 176.870 -0.173 0.000 0.980 103 L CA -1.926 52.787 54.840 -0.212 0.000 0.836 103 L CB 1.646 43.195 42.059 -0.850 0.000 1.238 103 L HN 0.287 nan 8.230 nan 0.000 0.408 104 P HA 0.238 nan 4.420 nan 0.000 0.266 104 P C -0.961 176.294 177.300 -0.075 0.000 1.586 104 P CA -0.256 62.815 63.100 -0.047 0.000 1.088 104 P CB 0.507 32.211 31.700 0.007 0.000 1.584 105 L N 5.933 127.080 121.223 -0.127 0.000 2.265 105 L HA 0.387 4.727 4.340 0.001 0.000 0.288 105 L C -0.012 176.790 176.870 -0.113 0.000 1.058 105 L CA -0.451 54.299 54.840 -0.150 0.000 0.809 105 L CB 0.747 42.676 42.059 -0.216 0.000 1.179 105 L HN 0.166 nan 8.230 nan 0.000 0.429 106 V N 1.494 121.354 119.914 -0.090 0.000 3.177 106 V HA 0.615 4.736 4.120 0.001 0.000 0.319 106 V C -0.037 175.911 176.094 -0.244 0.000 1.125 106 V CA -1.033 61.224 62.300 -0.073 0.000 1.029 106 V CB 1.454 33.344 31.823 0.111 0.000 1.119 106 V HN 0.691 nan 8.190 nan 0.000 0.452 107 D N 1.851 121.973 120.400 -0.463 0.000 2.423 107 D HA 0.022 4.663 4.640 0.001 0.000 0.238 107 D C -0.154 175.734 176.300 -0.688 0.000 1.142 107 D CA 0.364 53.929 54.000 -0.725 0.000 0.884 107 D CB 0.454 40.584 40.800 -1.118 0.000 1.199 107 D HN 0.716 nan 8.370 nan 0.000 0.438 108 N N 1.847 120.296 118.700 -0.419 0.000 2.549 108 N HA -0.029 4.711 4.740 0.001 0.000 0.267 108 N C 0.385 175.773 175.510 -0.203 0.000 1.182 108 N CA -0.047 52.861 53.050 -0.237 0.000 1.019 108 N CB -0.421 37.986 38.487 -0.133 0.000 1.380 108 N HN 0.242 nan 8.380 nan 0.000 0.505 109 F N 2.688 122.638 119.950 0.000 0.000 2.186 109 F HA 0.069 4.596 4.527 0.001 0.000 0.299 109 F C -0.358 175.444 175.800 0.004 0.000 1.090 109 F CA 0.422 58.425 58.000 0.006 0.000 1.307 109 F CB -1.183 37.822 39.000 0.009 0.000 1.019 109 F HN 0.436 nan 8.300 nan 0.000 0.489 110 P HA -0.127 nan 4.420 nan 0.000 0.220 110 P C 1.188 178.522 177.300 0.056 0.000 1.148 110 P CA 1.641 64.796 63.100 0.091 0.000 0.803 110 P CB -0.159 31.579 31.700 0.063 0.000 0.782 111 A N -1.510 121.330 122.820 0.033 0.000 2.238 111 A HA 0.112 4.433 4.320 0.001 0.000 0.208 111 A C 0.758 178.353 177.584 0.019 0.000 1.177 111 A CA 0.389 52.433 52.037 0.012 0.000 0.804 111 A CB -0.789 18.202 19.000 -0.016 0.000 0.823 111 A HN 0.145 nan 8.150 nan 0.000 0.482 112 L N 0.475 121.729 121.223 0.052 0.000 2.334 112 L HA 0.417 4.758 4.340 0.001 0.000 0.276 112 L C 0.610 177.528 176.870 0.080 0.000 1.014 112 L CA -0.732 54.147 54.840 0.066 0.000 0.815 112 L CB 2.071 44.186 42.059 0.094 0.000 1.268 112 L HN 0.267 nan 8.230 nan 0.000 0.428 113 T N -1.332 113.257 114.554 0.059 0.000 2.881 113 T HA 0.442 4.793 4.350 0.001 0.000 0.278 113 T C 1.173 175.907 174.700 0.057 0.000 0.982 113 T CA -0.082 62.048 62.100 0.050 0.000 0.989 113 T CB 1.692 70.580 68.868 0.033 0.000 1.058 113 T HN 0.627 nan 8.240 nan 0.000 0.529 114 A N 0.742 123.587 122.820 0.042 0.000 1.978 114 A HA 0.137 4.457 4.320 0.001 0.000 0.220 114 A C 2.491 180.094 177.584 0.032 0.000 1.170 114 A CA 1.797 53.855 52.037 0.034 0.000 0.636 114 A CB -1.463 17.548 19.000 0.019 0.000 0.810 114 A HN 1.270 nan 8.150 nan 0.000 0.448 115 A N -1.144 121.694 122.820 0.029 0.000 2.167 115 A HA -0.002 4.319 4.320 0.001 0.000 0.214 115 A C 1.818 179.420 177.584 0.030 0.000 1.151 115 A CA 1.114 53.166 52.037 0.024 0.000 0.735 115 A CB -0.258 18.753 19.000 0.018 0.000 0.802 115 A HN 0.668 nan 8.150 nan 0.000 0.467 116 Q N -0.128 119.697 119.800 0.042 0.000 2.282 116 Q HA 0.094 4.435 4.340 0.001 0.000 0.206 116 Q C 0.029 176.072 176.000 0.072 0.000 0.878 116 Q CA 0.634 56.466 55.803 0.049 0.000 0.944 116 Q CB 0.527 29.294 28.738 0.047 0.000 1.100 116 Q HN 0.678 nan 8.270 nan 0.000 0.509 117 T N -3.036 111.565 114.554 0.079 0.000 2.916 117 T HA 0.735 5.085 4.350 0.001 0.000 0.292 117 T C 0.190 174.927 174.700 0.061 0.000 1.055 117 T CA -0.694 61.471 62.100 0.110 0.000 1.009 117 T CB 2.084 71.053 68.868 0.169 0.000 1.118 117 T HN 0.088 nan 8.240 nan 0.000 0.497 118 G N -0.074 108.758 108.800 0.054 0.000 2.552 118 G HA2 0.688 4.649 3.960 0.001 0.000 0.324 118 G HA3 0.688 4.649 3.960 0.001 0.000 0.324 118 G C -1.085 173.816 174.900 0.001 0.000 1.217 118 G CA -0.866 44.245 45.100 0.019 0.000 0.989 118 G HN 0.839 nan 8.290 nan 0.000 0.490 122 L N -0.791 120.433 121.223 0.001 0.000 2.838 122 L HA 0.621 4.961 4.340 0.001 0.000 0.266 122 L C -0.337 176.542 176.870 0.014 0.000 1.040 122 L CA -0.972 53.871 54.840 0.006 0.000 0.906 122 L CB 0.626 42.688 42.059 0.005 0.000 1.501 122 L HN 0.389 nan 8.230 nan 0.000 0.407 123 S N -0.456 115.256 115.700 0.020 0.000 2.505 123 S HA 0.482 4.952 4.470 0.001 0.000 0.276 123 S C 0.765 175.390 174.600 0.043 0.000 1.274 123 S CA 0.445 58.667 58.200 0.036 0.000 1.053 123 S CB -0.024 63.199 63.200 0.038 0.000 0.919 123 S HN 1.079 nan 8.310 nan 0.000 0.490 124 T N 2.637 117.231 114.554 0.067 0.000 3.134 124 T HA 0.254 4.605 4.350 0.001 0.000 0.260 124 T C -0.421 174.360 174.700 0.135 0.000 1.027 124 T CA -0.260 61.883 62.100 0.073 0.000 0.913 124 T CB -0.425 68.477 68.868 0.056 0.000 1.046 124 T HN 0.630 nan 8.240 nan 0.000 0.553 125 Y N 0.988 121.283 120.300 -0.009 0.000 2.332 125 Y HA 0.606 5.156 4.550 0.001 0.000 0.325 125 Y C -1.975 173.920 175.900 -0.008 0.000 1.054 125 Y CA -1.846 56.249 58.100 -0.010 0.000 1.119 125 Y CB 1.535 39.989 38.460 -0.010 0.000 1.168 125 Y HN 0.185 nan 8.280 nan 0.000 0.439 126 L N 6.915 127.940 121.223 -0.330 0.000 2.372 126 L HA 0.547 4.887 4.340 0.001 0.000 0.273 126 L C -1.221 175.433 176.870 -0.360 0.000 0.989 126 L CA -0.140 54.565 54.840 -0.225 0.000 0.841 126 L CB 1.014 43.004 42.059 -0.116 0.000 1.225 126 L HN 0.726 nan 8.230 nan 0.000 0.414 130 Q N 0.602 120.405 119.800 0.006 0.000 2.274 130 Q HA 0.506 4.846 4.340 0.001 0.000 0.256 130 Q C 0.757 176.762 176.000 0.009 0.000 0.927 130 Q CA -0.358 55.451 55.803 0.010 0.000 0.939 130 Q CB 2.004 30.749 28.738 0.011 0.000 1.201 130 Q HN 0.412 nan 8.270 nan 0.000 0.426 131 L N 0.870 122.101 121.223 0.012 0.000 2.354 131 L HA 0.059 4.399 4.340 0.001 0.000 0.212 131 L C 0.315 177.192 176.870 0.012 0.000 1.091 131 L CA -0.009 54.838 54.840 0.012 0.000 0.828 131 L CB 0.032 42.100 42.059 0.016 0.000 0.973 131 L HN 0.771 nan 8.230 nan 0.000 0.461 132 D N 1.296 121.704 120.400 0.014 0.000 2.740 132 D HA -0.184 4.456 4.640 0.001 0.000 0.231 132 D C 1.067 177.373 176.300 0.010 0.000 1.194 132 D CA 0.989 54.996 54.000 0.012 0.000 0.673 132 D CB -0.900 39.905 40.800 0.010 0.000 0.995 132 D HN 0.614 nan 8.370 nan 0.000 0.411 133 G N 0.585 109.392 108.800 0.012 0.000 2.159 133 G HA2 -0.283 3.677 3.960 0.001 0.000 0.256 133 G HA3 -0.283 3.677 3.960 0.001 0.000 0.256 133 G C -0.059 174.845 174.900 0.008 0.000 0.977 133 G CA 0.459 45.565 45.100 0.009 0.000 0.652 133 G HN 0.811 nan 8.290 nan 0.000 0.531 134 E N 0.012 120.218 120.200 0.009 0.000 2.266 134 E HA 0.630 4.980 4.350 0.001 0.000 0.268 134 E C -0.481 176.125 176.600 0.010 0.000 0.879 134 E CA -0.888 55.517 56.400 0.008 0.000 0.762 134 E CB 1.296 31.000 29.700 0.006 0.000 1.199 134 E HN 0.004 nan 8.360 nan 0.000 0.422 135 T N 2.602 117.161 114.554 0.009 0.000 2.829 135 T HA 0.118 4.469 4.350 0.001 0.000 0.293 135 T C -0.345 174.360 174.700 0.009 0.000 0.970 135 T CA 0.156 62.262 62.100 0.011 0.000 1.168 135 T CB 0.263 69.137 68.868 0.010 0.000 0.911 135 T HN 0.422 nan 8.240 nan 0.000 0.535 136 T N 5.374 119.934 114.554 0.009 0.000 2.779 136 T HA 0.377 4.728 4.350 0.001 0.000 0.280 136 T C 0.149 174.851 174.700 0.004 0.000 0.987 136 T CA -0.893 61.210 62.100 0.006 0.000 0.966 136 T CB 1.224 70.095 68.868 0.005 0.000 0.933 136 T HN 0.388 nan 8.240 nan 0.000 0.442 137 K N 1.589 121.990 120.400 0.002 0.000 2.110 137 K HA 0.825 5.146 4.320 0.001 0.000 0.263 137 K C -0.379 176.220 176.600 -0.002 0.000 0.975 137 K CA -0.689 55.598 56.287 0.001 0.000 0.895 137 K CB 1.635 34.137 32.500 0.002 0.000 1.060 137 K HN 0.700 nan 8.250 nan 0.000 0.448 138 A N 0.803 123.621 122.820 -0.004 0.000 2.569 138 A HA 0.864 5.184 4.320 0.001 0.000 0.290 138 A C -1.781 175.800 177.584 -0.004 0.000 1.136 138 A CA -0.767 51.267 52.037 -0.005 0.000 0.710 138 A CB 1.887 20.881 19.000 -0.011 0.000 1.303 138 A HN 0.654 nan 8.150 nan 0.000 0.413 139 A N 0.328 123.146 122.820 -0.003 0.000 2.427 139 A HA 0.713 5.033 4.320 0.001 0.000 0.298 139 A C -1.178 176.405 177.584 -0.002 0.000 1.036 139 A CA -0.212 51.824 52.037 -0.002 0.000 0.701 139 A CB 0.718 19.717 19.000 -0.000 0.000 1.250 139 A HN 0.731 nan 8.150 nan 0.000 0.412 140 I N 1.599 122.168 120.570 -0.002 0.000 2.404 140 I HA 0.278 4.448 4.170 0.001 0.000 0.293 140 I C 0.327 176.444 176.117 0.001 0.000 0.992 140 I CA -0.353 60.947 61.300 0.000 0.000 1.149 140 I CB 1.861 39.860 38.000 -0.001 0.000 1.315 140 I HN 0.841 nan 8.210 nan 0.000 0.446 141 E N 7.121 127.322 120.200 0.002 0.000 2.259 141 E HA 0.317 4.668 4.350 0.001 0.000 0.281 141 E C -1.000 175.600 176.600 -0.000 0.000 1.037 141 E CA -0.364 56.037 56.400 0.001 0.000 0.854 141 E CB 0.816 30.517 29.700 0.001 0.000 1.051 141 E HN 0.449 nan 8.360 nan 0.000 0.409 142 I N 5.608 126.176 120.570 -0.002 0.000 2.312 142 I HA 0.306 4.476 4.170 0.001 0.000 0.290 142 I C 0.077 176.190 176.117 -0.006 0.000 1.008 142 I CA -0.542 60.756 61.300 -0.004 0.000 1.226 142 I CB 1.154 39.150 38.000 -0.007 0.000 1.371 142 I HN 0.418 nan 8.210 nan 0.000 0.468 143 R N 3.826 124.322 120.500 -0.006 0.000 2.532 143 R HA 0.350 4.691 4.340 0.001 0.000 0.295 143 R C -0.433 175.862 176.300 -0.008 0.000 0.968 143 R CA -0.895 55.202 56.100 -0.006 0.000 0.916 143 R CB 1.327 31.624 30.300 -0.004 0.000 1.124 143 R HN 0.413 nan 8.270 nan 0.000 0.463 144 N N 1.726 120.421 118.700 -0.008 0.000 2.426 144 N HA 0.093 4.834 4.740 0.001 0.000 0.257 144 N C 0.159 175.665 175.510 -0.007 0.000 1.002 144 N CA -0.527 52.518 53.050 -0.009 0.000 0.942 144 N CB 1.543 40.025 38.487 -0.008 0.000 1.112 144 N HN 0.473 nan 8.380 nan 0.000 0.499 145 V N 1.258 121.167 119.914 -0.008 0.000 3.427 145 V HA 0.582 4.702 4.120 0.001 0.000 0.305 145 V C 1.009 177.098 176.094 -0.007 0.000 1.412 145 V CA 0.004 62.300 62.300 -0.008 0.000 1.086 145 V CB -0.190 31.627 31.823 -0.009 0.000 0.964 145 V HN 0.439 nan 8.190 nan 0.000 0.439 146 G N -0.052 108.744 108.800 -0.006 0.000 2.508 146 G HA2 0.525 4.485 3.960 0.001 0.000 0.278 146 G HA3 0.525 4.485 3.960 0.001 0.000 0.278 146 G C 0.865 175.765 174.900 0.001 0.000 1.389 146 G CA -0.012 45.086 45.100 -0.004 0.000 1.050 146 G HN 0.640 nan 8.290 nan 0.000 0.522 147 A N -1.556 121.267 122.820 0.005 0.000 2.169 147 A HA 0.578 4.898 4.320 0.001 0.000 0.210 147 A C 1.231 178.821 177.584 0.011 0.000 1.168 147 A CA 1.106 53.147 52.037 0.007 0.000 0.813 147 A CB -0.129 18.875 19.000 0.007 0.000 0.861 147 A HN 1.097 nan 8.150 nan 0.000 0.481 148 G N -0.371 108.438 108.800 0.015 0.000 2.735 148 G HA2 0.567 4.528 3.960 0.001 0.000 0.301 148 G HA3 0.567 4.528 3.960 0.001 0.000 0.301 148 G C -3.201 171.708 174.900 0.015 0.000 1.279 148 G CA -1.934 43.178 45.100 0.019 0.000 1.019 148 G HN -0.015 nan 8.290 nan 0.000 0.497 149 P HA 0.201 nan 4.420 nan 0.000 0.271 149 P C -0.545 176.757 177.300 0.003 0.000 1.220 149 P CA -0.399 62.705 63.100 0.006 0.000 0.768 149 P CB 1.429 33.133 31.700 0.007 0.000 0.848 150 L N 5.150 126.368 121.223 -0.010 0.000 2.281 150 L HA 0.301 4.641 4.340 0.001 0.000 0.285 150 L C 0.211 177.045 176.870 -0.061 0.000 1.074 150 L CA 0.045 54.869 54.840 -0.026 0.000 0.817 150 L CB 0.066 42.110 42.059 -0.024 0.000 1.168 150 L HN 0.266 nan 8.230 nan 0.000 0.434 151 R N 5.894 126.322 120.500 -0.121 0.000 2.393 151 R HA 0.530 4.870 4.340 0.001 0.000 0.310 151 R C -1.146 174.933 176.300 -0.369 0.000 0.968 151 R CA -0.717 55.251 56.100 -0.221 0.000 0.867 151 R CB 1.305 31.453 30.300 -0.253 0.000 1.124 151 R HN 0.623 nan 8.270 nan 0.000 0.450 152 L N 4.869 125.950 121.223 -0.238 0.000 2.287 152 L HA 0.263 4.604 4.340 0.001 0.000 0.280 152 L C 0.982 177.776 176.870 -0.127 0.000 1.055 152 L CA -0.610 54.126 54.840 -0.173 0.000 0.863 152 L CB 0.543 42.561 42.059 -0.069 0.000 1.245 152 L HN 0.657 nan 8.230 nan 0.000 0.432 153 H N 0.982 120.058 119.070 0.011 0.000 2.389 153 H HA 0.010 4.566 4.556 0.001 0.000 0.299 153 H C 0.849 176.176 175.328 -0.002 0.000 1.081 153 H CA 0.857 56.905 56.048 -0.001 0.000 1.345 153 H CB 0.365 30.121 29.762 -0.010 0.000 1.393 153 H HN 0.613 nan 8.280 nan 0.000 0.520 154 S N -0.725 115.043 115.700 0.114 0.000 2.550 154 S HA 0.532 5.003 4.470 0.001 0.000 0.270 154 S C -1.084 173.539 174.600 0.039 0.000 1.145 154 S CA -0.979 57.259 58.200 0.063 0.000 0.852 154 S CB 2.609 65.842 63.200 0.055 0.000 1.119 154 S HN -0.099 nan 8.310 nan 0.000 0.465 155 V N 2.230 122.161 119.914 0.028 0.000 2.488 155 V HA 0.704 4.824 4.120 0.001 0.000 0.293 155 V C -0.386 175.720 176.094 0.020 0.000 1.027 155 V CA -0.150 62.162 62.300 0.020 0.000 0.862 155 V CB 1.367 33.197 31.823 0.012 0.000 1.008 155 V HN 1.207 nan 8.190 nan 0.000 0.428 156 T N 0.449 115.015 114.554 0.020 0.000 2.876 156 T HA 0.824 5.174 4.350 0.001 0.000 0.289 156 T C -0.258 174.452 174.700 0.017 0.000 1.014 156 T CA -0.703 61.410 62.100 0.021 0.000 0.986 156 T CB 2.057 70.940 68.868 0.025 0.000 1.021 156 T HN 0.684 nan 8.240 nan 0.000 0.458 157 T N 0.213 114.779 114.554 0.019 0.000 2.887 157 T HA 0.616 4.966 4.350 0.001 0.000 0.288 157 T C 0.557 175.271 174.700 0.023 0.000 1.021 157 T CA -1.152 60.957 62.100 0.015 0.000 1.000 157 T CB 2.132 71.009 68.868 0.014 0.000 1.034 157 T HN 0.468 nan 8.240 nan 0.000 0.467 158 R N 0.653 121.164 120.500 0.018 0.000 2.195 158 R HA 0.241 4.581 4.340 0.001 0.000 0.197 158 R C 0.668 176.993 176.300 0.042 0.000 0.990 158 R CA -0.094 56.023 56.100 0.028 0.000 1.048 158 R CB -0.519 29.791 30.300 0.017 0.000 0.997 158 R HN 0.650 nan 8.270 nan 0.000 0.502 159 N N 3.521 122.236 118.700 0.025 0.000 2.475 159 N HA 0.018 4.759 4.740 0.001 0.000 0.267 159 N C -1.643 173.937 175.510 0.116 0.000 1.169 159 N CA -1.147 51.936 53.050 0.055 0.000 0.947 159 N CB 1.576 40.045 38.487 -0.031 0.000 1.061 159 N HN -0.057 nan 8.380 nan 0.000 0.466 160 P HA -0.035 nan 4.420 nan 0.000 0.230 160 P C 0.473 177.859 177.300 0.144 0.000 1.158 160 P CA 0.632 63.824 63.100 0.154 0.000 0.769 160 P CB 0.258 32.051 31.700 0.155 0.000 0.807 161 A N -0.907 122.036 122.820 0.206 0.000 2.218 161 A HA 0.160 4.480 4.320 0.001 0.000 0.209 161 A C 0.905 178.543 177.584 0.089 0.000 1.168 161 A CA 0.183 52.314 52.037 0.156 0.000 0.804 161 A CB -0.540 18.600 19.000 0.233 0.000 0.834 161 A HN 0.235 nan 8.150 nan 0.000 0.482 162 L N 1.049 122.315 121.223 0.071 0.000 2.333 162 L HA 0.612 4.953 4.340 0.001 0.000 0.280 162 L C -0.162 176.725 176.870 0.029 0.000 1.004 162 L CA 0.160 55.021 54.840 0.035 0.000 0.820 162 L CB 1.864 43.932 42.059 0.015 0.000 1.247 162 L HN 0.196 nan 8.230 nan 0.000 0.416 163 T N 2.124 116.690 114.554 0.021 0.000 2.907 163 T HA 0.962 5.313 4.350 0.001 0.000 0.292 163 T C -0.636 174.070 174.700 0.010 0.000 1.043 163 T CA -0.402 61.708 62.100 0.017 0.000 1.003 163 T CB 1.883 70.762 68.868 0.019 0.000 1.084 163 T HN 1.039 nan 8.240 nan 0.000 0.483 164 A N 1.638 124.464 122.820 0.009 0.000 2.456 164 A HA 0.674 4.994 4.320 0.001 0.000 0.288 164 A C -1.168 176.420 177.584 0.007 0.000 1.042 164 A CA -0.744 51.296 52.037 0.005 0.000 0.738 164 A CB 1.372 20.373 19.000 0.002 0.000 1.266 164 A HN 0.988 nan 8.150 nan 0.000 0.407 165 V N 4.315 124.233 119.914 0.006 0.000 2.525 165 V HA 0.587 4.707 4.120 0.001 0.000 0.299 165 V C -2.422 173.674 176.094 0.004 0.000 1.034 165 V CA -1.547 60.756 62.300 0.006 0.000 0.863 165 V CB 2.042 33.870 31.823 0.008 0.000 0.999 165 V HN 0.818 nan 8.190 nan 0.000 0.423 166 P HA 0.311 nan 4.420 nan 0.000 0.282 166 P C -0.190 177.110 177.300 0.000 0.000 1.249 166 P CA -0.195 62.905 63.100 -0.000 0.000 0.806 166 P CB 1.657 33.355 31.700 -0.004 0.000 0.984 167 D N 1.289 121.689 120.400 -0.000 0.000 2.144 167 D HA -0.049 4.592 4.640 0.001 0.000 0.200 167 D C 0.767 177.067 176.300 -0.000 0.000 0.978 167 D CA 1.510 55.510 54.000 0.000 0.000 0.833 167 D CB 0.279 41.079 40.800 -0.000 0.000 0.961 167 D HN 0.391 nan 8.370 nan 0.000 0.470 168 R N -1.473 119.025 120.500 -0.003 0.000 2.837 168 R HA 0.375 4.716 4.340 0.001 0.000 0.271 168 R C 0.428 176.723 176.300 -0.008 0.000 0.993 168 R CA -0.183 55.914 56.100 -0.004 0.000 0.931 168 R CB 1.827 32.123 30.300 -0.005 0.000 1.206 168 R HN -0.036 nan 8.270 nan 0.000 0.474 169 T N -3.233 111.315 114.554 -0.009 0.000 3.044 169 T HA 0.179 4.529 4.350 0.001 0.000 0.260 169 T C 0.213 174.894 174.700 -0.030 0.000 1.019 169 T CA -0.156 61.933 62.100 -0.019 0.000 0.921 169 T CB 0.318 69.181 68.868 -0.009 0.000 1.053 169 T HN 0.530 nan 8.240 nan 0.000 0.533 170 E N 0.765 120.953 120.200 -0.020 0.000 2.263 170 E HA 0.560 4.911 4.350 0.001 0.000 0.268 170 E C -1.818 174.773 176.600 -0.015 0.000 0.884 170 E CA -0.908 55.479 56.400 -0.021 0.000 0.766 170 E CB 1.483 31.177 29.700 -0.010 0.000 1.196 170 E HN 0.267 nan 8.360 nan 0.000 0.416 171 I N 4.828 125.387 120.570 -0.018 0.000 2.447 171 I HA 0.214 4.385 4.170 0.001 0.000 0.287 171 I C -0.064 176.048 176.117 -0.008 0.000 1.023 171 I CA -0.637 60.655 61.300 -0.012 0.000 1.083 171 I CB 1.681 39.672 38.000 -0.014 0.000 1.245 171 I HN 0.386 nan 8.210 nan 0.000 0.434 172 K N 5.819 126.217 120.400 -0.005 0.000 2.219 172 K HA 0.480 4.801 4.320 0.001 0.000 0.258 172 K C -2.605 173.994 176.600 -0.002 0.000 1.008 172 K CA -1.552 54.734 56.287 -0.002 0.000 0.928 172 K CB -0.087 32.413 32.500 -0.000 0.000 0.983 172 K HN 0.129 nan 8.250 nan 0.000 0.484 173 P HA -0.061 nan 4.420 nan 0.000 0.262 173 P C 0.615 177.914 177.300 -0.001 0.000 1.182 173 P CA 1.293 64.393 63.100 -0.000 0.000 0.761 173 P CB 0.419 32.120 31.700 0.001 0.000 0.795 174 G N 1.955 110.754 108.800 -0.002 0.000 2.220 174 G HA2 -0.204 3.757 3.960 0.001 0.000 0.269 174 G HA3 -0.204 3.757 3.960 0.001 0.000 0.269 174 G C 0.652 175.551 174.900 -0.002 0.000 0.977 174 G CA 0.091 45.189 45.100 -0.002 0.000 0.634 174 G HN 0.895 nan 8.290 nan 0.000 0.539 175 G N -0.584 108.215 108.800 -0.003 0.000 2.557 175 G HA2 0.800 4.760 3.960 0.001 0.000 0.292 175 G HA3 0.800 4.760 3.960 0.001 0.000 0.292 175 G C 0.157 175.054 174.900 -0.004 0.000 1.237 175 G CA 0.863 45.961 45.100 -0.003 0.000 0.978 175 G HN 1.759 nan 8.290 nan 0.000 0.498 176 S N -2.193 113.504 115.700 -0.004 0.000 2.625 176 S HA 0.786 5.256 4.470 0.001 0.000 0.271 176 S C -0.821 173.776 174.600 -0.004 0.000 1.161 176 S CA -0.507 57.690 58.200 -0.004 0.000 0.820 176 S CB 2.012 65.211 63.200 -0.003 0.000 1.137 176 S HN 0.922 nan 8.310 nan 0.000 0.470 177 T N 0.530 115.081 114.554 -0.005 0.000 2.864 177 T HA 0.607 4.958 4.350 0.001 0.000 0.299 177 T C -1.558 173.140 174.700 -0.003 0.000 1.166 177 T CA -0.774 61.323 62.100 -0.004 0.000 1.007 177 T CB 1.062 69.926 68.868 -0.006 0.000 1.219 177 T HN 0.671 nan 8.240 nan 0.000 0.506 178 L N 3.164 124.386 121.223 -0.002 0.000 2.312 178 L HA 0.541 4.881 4.340 0.001 0.000 0.281 178 L C -0.436 176.433 176.870 -0.002 0.000 1.070 178 L CA -1.009 53.830 54.840 -0.001 0.000 0.805 178 L CB 1.334 43.393 42.059 -0.000 0.000 1.174 178 L HN 0.466 nan 8.230 nan 0.000 0.434 179 L N 5.190 126.412 121.223 -0.002 0.000 2.261 179 L HA 0.300 4.641 4.340 0.001 0.000 0.289 179 L C -0.136 176.734 176.870 -0.001 0.000 1.059 179 L CA -0.024 54.815 54.840 -0.002 0.000 0.816 179 L CB 0.153 42.211 42.059 -0.003 0.000 1.191 179 L HN 0.419 nan 8.230 nan 0.000 0.431 180 R N 6.577 127.077 120.500 0.000 0.000 2.221 180 R HA 0.471 4.812 4.340 0.001 0.000 0.327 180 R C -0.790 175.510 176.300 0.000 0.000 1.033 180 R CA -0.344 55.756 56.100 0.000 0.000 0.887 180 R CB 0.720 31.022 30.300 0.002 0.000 1.057 180 R HN 0.623 nan 8.270 nan 0.000 0.455 181 I N 1.430 121.999 120.570 -0.002 0.000 2.441 181 I HA 0.514 4.684 4.170 0.001 0.000 0.295 181 I C -0.135 175.982 176.117 -0.001 0.000 0.994 181 I CA -0.749 60.549 61.300 -0.003 0.000 1.144 181 I CB 2.102 40.096 38.000 -0.010 0.000 1.314 181 I HN 0.547 nan 8.210 nan 0.000 0.445 182 A N 5.654 128.476 122.820 0.003 0.000 2.398 182 A HA 0.798 5.119 4.320 0.001 0.000 0.301 182 A C -1.226 176.364 177.584 0.011 0.000 1.041 182 A CA -0.511 51.530 52.037 0.007 0.000 0.711 182 A CB 1.617 20.622 19.000 0.009 0.000 1.240 182 A HN 0.394 nan 8.150 nan 0.000 0.420 183 V N 2.381 122.302 119.914 0.012 0.000 2.417 183 V HA 0.364 4.485 4.120 0.001 0.000 0.291 183 V C -0.773 175.338 176.094 0.029 0.000 1.024 183 V CA -0.499 61.815 62.300 0.023 0.000 0.861 183 V CB 1.772 33.605 31.823 0.016 0.000 0.985 183 V HN 0.897 nan 8.190 nan 0.000 0.436 184 D N 7.249 127.674 120.400 0.042 0.000 2.443 184 D HA 0.333 4.973 4.640 0.001 0.000 0.221 184 D C -1.388 174.940 176.300 0.047 0.000 1.097 184 D CA -2.010 52.012 54.000 0.037 0.000 0.865 184 D CB 2.179 42.998 40.800 0.033 0.000 1.034 184 D HN 0.240 nan 8.370 nan 0.000 0.511 185 P HA -0.132 nan 4.420 nan 0.000 0.221 185 P C 1.052 178.368 177.300 0.026 0.000 1.150 185 P CA 0.713 63.838 63.100 0.042 0.000 0.800 185 P CB 0.619 32.337 31.700 0.030 0.000 0.787 186 Q N -0.140 119.666 119.800 0.011 0.000 2.167 186 Q HA -0.007 4.333 4.340 0.001 0.000 0.202 186 Q C 1.420 177.403 176.000 -0.028 0.000 0.970 186 Q CA 0.555 56.353 55.803 -0.009 0.000 0.855 186 Q CB -1.208 27.524 28.738 -0.009 0.000 0.911 186 Q HN 0.201 nan 8.270 nan 0.000 0.438 190 A N 1.911 124.644 122.820 -0.146 0.000 2.032 190 A HA -0.128 4.192 4.320 0.001 0.000 0.221 190 A C 1.509 178.926 177.584 -0.279 0.000 1.165 190 A CA 1.840 53.774 52.037 -0.171 0.000 0.645 190 A CB -0.392 18.525 19.000 -0.137 0.000 0.807 190 A HN 0.541 nan 8.150 nan 0.000 0.453 191 E N -1.337 118.579 120.200 -0.473 0.000 2.474 191 E HA 0.208 4.558 4.350 0.001 0.000 0.195 191 E C 1.052 177.196 176.600 -0.760 0.000 1.039 191 E CA 0.510 56.423 56.400 -0.811 0.000 0.881 191 E CB -0.172 28.500 29.700 -1.714 0.000 0.970 191 E HN 0.749 nan 8.360 nan 0.000 0.486 192 G N 1.954 110.517 108.800 -0.396 0.000 2.273 192 G HA2 -0.217 3.743 3.960 0.001 0.000 0.280 192 G HA3 -0.217 3.743 3.960 0.001 0.000 0.280 192 G C -0.419 174.461 174.900 -0.033 0.000 1.047 192 G CA 0.128 45.122 45.100 -0.176 0.000 0.869 192 G HN 0.093 nan 8.290 nan 0.000 0.502 193 W N -0.749 120.551 121.300 -0.000 0.000 2.469 193 W HA 0.611 5.271 4.660 0.000 0.000 0.320 193 W C 0.876 177.394 176.519 -0.002 0.000 1.086 193 W CA -0.844 56.500 57.345 -0.001 0.000 1.211 193 W CB 1.331 30.790 29.460 -0.002 0.000 1.298 193 W HN 0.344 nan 8.180 nan 0.000 0.525 194 Q N 1.590 121.522 119.800 0.221 0.000 2.339 194 Q HA 0.043 4.383 4.340 0.001 0.000 0.205 194 Q C 0.149 176.211 176.000 0.104 0.000 0.925 194 Q CA 0.977 56.854 55.803 0.123 0.000 0.898 194 Q CB 0.405 29.193 28.738 0.083 0.000 1.013 194 Q HN 0.279 nan 8.270 nan 0.000 0.504 195 S N -0.442 115.320 115.700 0.104 0.000 2.570 195 S HA 0.688 5.159 4.470 0.001 0.000 0.270 195 S C -0.537 174.051 174.600 -0.020 0.000 1.149 195 S CA -0.750 57.474 58.200 0.041 0.000 0.837 195 S CB 0.917 64.123 63.200 0.009 0.000 1.124 195 S HN 0.483 nan 8.310 nan 0.000 0.465 196 I N -1.416 119.119 120.570 -0.058 0.000 2.740 196 I HA 0.984 5.154 4.170 0.001 0.000 0.303 196 I C -0.613 175.418 176.117 -0.142 0.000 1.044 196 I CA -1.528 59.675 61.300 -0.163 0.000 1.064 196 I CB 2.070 39.984 38.000 -0.144 0.000 1.249 196 I HN 0.933 nan 8.210 nan 0.000 0.433 197 A N 3.693 126.407 122.820 -0.177 0.000 2.569 197 A HA 0.887 5.207 4.320 0.001 0.000 0.282 197 A C -0.656 176.844 177.584 -0.141 0.000 1.165 197 A CA -0.239 51.717 52.037 -0.136 0.000 0.747 197 A CB 0.761 19.699 19.000 -0.103 0.000 1.215 197 A HN 1.217 nan 8.150 nan 0.000 0.431 198 A N 2.040 124.786 122.820 -0.123 0.000 2.435 198 A HA 0.787 5.108 4.320 0.001 0.000 0.304 198 A C -1.218 176.322 177.584 -0.073 0.000 1.064 198 A CA -0.618 51.355 52.037 -0.106 0.000 0.727 198 A CB 1.074 20.009 19.000 -0.108 0.000 1.284 198 A HN 0.578 nan 8.150 nan 0.000 0.415 199 D N 1.307 121.675 120.400 -0.052 0.000 2.210 199 D HA 0.437 5.077 4.640 0.001 0.000 0.249 199 D C -0.376 175.911 176.300 -0.022 0.000 1.078 199 D CA 0.340 54.321 54.000 -0.032 0.000 0.875 199 D CB 1.439 42.227 40.800 -0.018 0.000 1.175 199 D HN 0.413 nan 8.370 nan 0.000 0.440 200 I N 1.504 122.063 120.570 -0.018 0.000 2.325 200 I HA 0.083 4.253 4.170 0.001 0.000 0.291 200 I C 0.348 176.466 176.117 0.001 0.000 1.019 200 I CA -0.116 61.180 61.300 -0.007 0.000 1.302 200 I CB 0.880 38.875 38.000 -0.008 0.000 1.401 200 I HN 0.004 nan 8.210 nan 0.000 0.485 201 S N 7.297 123.002 115.700 0.007 0.000 2.437 201 S HA 0.625 5.095 4.470 0.001 0.000 0.305 201 S C -0.275 174.336 174.600 0.018 0.000 1.109 201 S CA -0.493 57.715 58.200 0.014 0.000 1.099 201 S CB 0.985 64.195 63.200 0.017 0.000 1.004 201 S HN 0.342 nan 8.310 nan 0.000 0.475 202 I N 3.662 124.245 120.570 0.021 0.000 2.418 202 I HA 0.438 4.608 4.170 0.001 0.000 0.287 202 I C -0.702 175.439 176.117 0.040 0.000 1.008 202 I CA -0.462 60.853 61.300 0.024 0.000 1.104 202 I CB 1.386 39.394 38.000 0.012 0.000 1.264 202 I HN 0.435 nan 8.210 nan 0.000 0.438 203 I N 6.288 126.893 120.570 0.059 0.000 2.336 203 I HA 0.450 4.621 4.170 0.001 0.000 0.292 203 I C -0.034 176.149 176.117 0.109 0.000 0.991 203 I CA -0.363 61.001 61.300 0.106 0.000 1.227 203 I CB 1.213 39.285 38.000 0.121 0.000 1.366 203 I HN 0.731 nan 8.210 nan 0.000 0.466 204 C N 3.241 122.616 119.300 0.124 0.000 3.340 204 C HA 0.487 4.948 4.460 0.001 0.000 0.333 204 C C 0.231 175.320 174.990 0.165 0.000 1.464 204 C CA -0.903 58.103 59.018 -0.020 0.000 1.337 204 C CB 1.621 29.339 27.740 -0.037 0.000 1.740 204 C HN 0.790 nan 8.230 nan 0.000 0.450 205 N N -0.135 118.620 118.700 0.090 0.000 2.455 205 N HA 0.109 4.850 4.740 0.001 0.000 0.258 205 N C -0.591 175.119 175.510 0.334 0.000 1.158 205 N CA 0.049 53.326 53.050 0.379 0.000 0.893 205 N CB -0.318 38.318 38.487 0.249 0.000 1.173 205 N HN 0.814 nan 8.380 nan 0.000 0.503 206 D N 1.266 121.747 120.400 0.135 0.000 2.336 206 D HA 0.211 4.851 4.640 0.001 0.000 0.249 206 D C -1.690 174.373 176.300 -0.396 0.000 1.213 206 D CA -2.081 51.883 54.000 -0.060 0.000 0.870 206 D CB 1.790 42.561 40.800 -0.049 0.000 1.076 206 D HN 0.066 nan 8.370 nan 0.000 0.483 207 P HA -0.084 nan 4.420 nan 0.000 0.220 207 P C 0.819 177.706 177.300 -0.689 0.000 1.148 207 P CA 0.927 63.234 63.100 -1.322 0.000 0.803 207 P CB 0.426 31.709 31.700 -0.695 0.000 0.782 208 Q N -1.022 118.561 119.800 -0.362 0.000 2.389 208 Q HA 0.255 4.595 4.340 0.001 0.000 0.204 208 Q C 0.653 176.562 176.000 -0.152 0.000 0.944 208 Q CA 0.731 56.410 55.803 -0.208 0.000 0.908 208 Q CB 0.050 28.709 28.738 -0.133 0.000 1.002 208 Q HN 0.092 nan 8.270 nan 0.000 0.493 209 A N 0.006 122.734 122.820 -0.152 0.000 3.200 209 A HA 0.290 4.610 4.320 0.001 0.000 0.274 209 A C -2.281 175.282 177.584 -0.035 0.000 1.220 209 A CA -0.784 51.210 52.037 -0.073 0.000 0.904 209 A CB 0.476 19.448 19.000 -0.045 0.000 1.415 209 A HN -0.035 nan 8.150 nan 0.000 0.630 210 P HA 0.020 nan 4.420 nan 0.000 0.229 210 P C 0.318 177.687 177.300 0.115 0.000 1.160 210 P CA 0.596 63.775 63.100 0.132 0.000 0.777 210 P CB 0.198 32.095 31.700 0.328 0.000 0.814 211 L N 0.203 121.468 121.223 0.070 0.000 2.316 211 L HA 0.592 4.932 4.340 0.001 0.000 0.280 211 L C -0.471 176.417 176.870 0.031 0.000 1.006 211 L CA -0.976 53.896 54.840 0.053 0.000 0.836 211 L CB 1.016 43.105 42.059 0.050 0.000 1.221 211 L HN -0.338 nan 8.230 nan 0.000 0.418 212 R N 3.624 124.140 120.500 0.026 0.000 2.562 212 R HA 0.700 5.040 4.340 0.001 0.000 0.298 212 R C -1.119 175.191 176.300 0.016 0.000 0.961 212 R CA -0.445 55.665 56.100 0.016 0.000 0.881 212 R CB 1.343 31.650 30.300 0.011 0.000 1.159 212 R HN 0.666 nan 8.270 nan 0.000 0.450 213 R N 3.921 124.430 120.500 0.015 0.000 2.534 213 R HA 0.516 4.857 4.340 0.001 0.000 0.301 213 R C -0.610 175.700 176.300 0.016 0.000 0.961 213 R CA -0.683 55.425 56.100 0.013 0.000 0.871 213 R CB 1.901 32.208 30.300 0.013 0.000 1.170 213 R HN 0.486 nan 8.270 nan 0.000 0.446 214 I N 2.647 123.221 120.570 0.007 0.000 2.339 214 I HA 0.220 4.390 4.170 0.001 0.000 0.290 214 I C -0.092 176.015 176.117 -0.017 0.000 0.994 214 I CA -0.827 60.476 61.300 0.004 0.000 1.191 214 I CB 1.546 39.542 38.000 -0.007 0.000 1.343 214 I HN 0.293 nan 8.210 nan 0.000 0.458 215 K N 6.451 126.841 120.400 -0.016 0.000 2.316 215 K HA 0.405 4.725 4.320 0.001 0.000 0.289 215 K C -1.187 175.300 176.600 -0.188 0.000 1.070 215 K CA -0.204 56.041 56.287 -0.071 0.000 0.928 215 K CB 0.772 33.271 32.500 -0.003 0.000 1.039 215 K HN 0.390 nan 8.250 nan 0.000 0.480 216 V N 5.482 125.298 119.914 -0.163 0.000 2.398 216 V HA 0.385 4.505 4.120 0.001 0.000 0.286 216 V C -0.288 175.693 176.094 -0.189 0.000 1.026 216 V CA -0.767 61.423 62.300 -0.183 0.000 0.868 216 V CB 1.397 33.156 31.823 -0.107 0.000 0.982 216 V HN 0.731 nan 8.190 nan 0.000 0.443 217 K N 3.006 123.269 120.400 -0.228 0.000 2.259 217 K HA 0.909 5.229 4.320 0.001 0.000 0.252 217 K C -0.645 175.892 176.600 -0.105 0.000 0.936 217 K CA -0.512 55.676 56.287 -0.165 0.000 0.810 217 K CB 2.384 34.771 32.500 -0.189 0.000 1.143 217 K HN 0.847 nan 8.250 nan 0.000 0.427 218 A N 2.134 124.915 122.820 -0.064 0.000 2.574 218 A HA 0.448 4.769 4.320 0.001 0.000 0.297 218 A C -1.639 175.941 177.584 -0.007 0.000 1.062 218 A CA -0.879 51.141 52.037 -0.029 0.000 0.686 218 A CB 1.358 20.348 19.000 -0.015 0.000 1.285 218 A HN 0.811 nan 8.150 nan 0.000 0.403 219 E N 2.236 122.440 120.200 0.007 0.000 2.343 219 E HA 0.704 5.054 4.350 0.001 0.000 0.270 219 E C -0.933 175.685 176.600 0.029 0.000 0.895 219 E CA -0.866 55.547 56.400 0.022 0.000 0.767 219 E CB 1.396 31.106 29.700 0.017 0.000 1.248 219 E HN 0.547 nan 8.360 nan 0.000 0.440 220 L N 0.000 121.247 121.223 0.040 0.000 2.949 220 L HA 0.000 4.340 4.340 0.001 0.000 0.249 220 L CA 0.000 54.862 54.840 0.036 0.000 0.813 220 L CB 0.000 42.084 42.059 0.042 0.000 0.961 220 L HN 0.000 nan 8.230 nan 0.000 0.502