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 2etl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQLKPMEINP EMLNKVLSRL GVAGQWRFVD VLGLEEESLG SVPAPACALL DATA SEQUENCE LLFPLTAQHE NFRKKQIEEL KGQEVSPKVY FMKQTIGNSC GTIGLIHAVA DATA SEQUENCE NNQDKLGFED GSVLKQFLSE TEKMSPEDRA KCFEKNEAIQ AAHDAVAQEG DATA SEQUENCE QCRVDDKVNF HFILFNNVDG HLYELDGRMP FPVNHGASSE DTLLKDAAKV DATA SEQUENCE CREFTEREQG EVRFSAVALC KAA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 Q N 0.370 120.162 119.800 -0.014 0.000 2.553 2 Q HA 0.893 5.233 4.340 0.001 0.000 0.293 2 Q C -1.405 174.579 176.000 -0.027 0.000 1.038 2 Q CA -1.048 54.743 55.803 -0.019 0.000 0.777 2 Q CB 2.329 31.059 28.738 -0.013 0.000 1.487 2 Q HN 0.495 nan 8.270 nan 0.000 0.426 3 L N 0.192 121.388 121.223 -0.046 0.000 2.397 3 L HA 0.517 4.857 4.340 0.001 0.000 0.266 3 L C -0.068 176.825 176.870 0.038 0.000 1.040 3 L CA -1.260 53.558 54.840 -0.037 0.000 0.800 3 L CB 0.919 42.870 42.059 -0.180 0.000 1.324 3 L HN 0.510 nan 8.230 nan 0.000 0.469 4 K N 1.904 122.374 120.400 0.117 0.000 2.350 4 K HA 0.182 4.502 4.320 0.001 0.000 0.279 4 K C -2.288 174.409 176.600 0.161 0.000 1.027 4 K CA -1.479 54.871 56.287 0.105 0.000 0.969 4 K CB 0.211 32.752 32.500 0.069 0.000 0.954 4 K HN 0.263 nan 8.250 nan 0.000 0.474 5 P HA -0.048 nan 4.420 nan 0.000 0.269 5 P C -0.858 176.452 177.300 0.016 0.000 1.209 5 P CA 0.197 63.334 63.100 0.061 0.000 0.776 5 P CB 0.710 32.424 31.700 0.023 0.000 0.876 6 M N 1.245 120.835 119.600 -0.016 0.000 2.457 6 M HA 0.305 4.786 4.480 0.001 0.000 0.300 6 M C -0.357 175.857 176.300 -0.142 0.000 1.141 6 M CA -0.822 54.404 55.300 -0.123 0.000 0.901 6 M CB 2.558 35.013 32.600 -0.241 0.000 1.687 6 M HN 0.247 nan 8.290 nan 0.000 0.449 7 E N 4.066 124.174 120.200 -0.153 0.000 2.223 7 E HA 0.210 4.561 4.350 0.001 0.000 0.282 7 E C -1.056 175.412 176.600 -0.219 0.000 1.046 7 E CA -0.528 55.772 56.400 -0.167 0.000 0.857 7 E CB 0.698 30.323 29.700 -0.126 0.000 1.055 7 E HN 0.545 nan 8.360 nan 0.000 0.409 8 I N 5.580 125.976 120.570 -0.290 0.000 2.294 8 I HA 0.176 4.347 4.170 0.001 0.000 0.295 8 I C -0.366 175.593 176.117 -0.263 0.000 1.098 8 I CA -0.288 60.787 61.300 -0.374 0.000 1.277 8 I CB -0.977 36.657 38.000 -0.611 0.000 1.434 8 I HN 0.501 nan 8.210 nan 0.000 0.498 9 N N 6.004 124.586 118.700 -0.197 0.000 2.708 9 N HA 0.488 5.229 4.740 0.001 0.000 0.257 9 N C -2.745 172.725 175.510 -0.067 0.000 1.373 9 N CA -1.506 51.483 53.050 -0.101 0.000 0.843 9 N CB 1.330 39.773 38.487 -0.073 0.000 1.503 9 N HN -0.112 nan 8.380 nan 0.000 0.504 10 P HA -0.213 nan 4.420 nan 0.000 0.216 10 P C 0.839 178.190 177.300 0.086 0.000 1.154 10 P CA 1.523 64.687 63.100 0.106 0.000 0.865 10 P CB 0.299 32.085 31.700 0.143 0.000 0.789 11 E N -1.241 118.981 120.200 0.037 0.000 2.051 11 E HA -0.178 4.172 4.350 0.001 0.000 0.192 11 E C 1.934 178.534 176.600 0.001 0.000 0.991 11 E CA 1.258 57.673 56.400 0.025 0.000 0.799 11 E CB -0.294 29.408 29.700 0.004 0.000 0.748 11 E HN 0.018 nan 8.360 nan 0.000 0.449 12 M N 0.253 119.827 119.600 -0.042 0.000 2.086 12 M HA -0.161 4.319 4.480 0.001 0.000 0.261 12 M C 2.431 178.690 176.300 -0.069 0.000 1.067 12 M CA 1.294 56.548 55.300 -0.076 0.000 1.116 12 M CB -0.877 31.646 32.600 -0.127 0.000 1.348 12 M HN 0.214 nan 8.290 nan 0.000 0.407 13 L N 0.060 121.231 121.223 -0.088 0.000 2.046 13 L HA -0.233 4.107 4.340 0.001 0.000 0.208 13 L C 2.181 179.115 176.870 0.106 0.000 1.077 13 L CA 0.953 55.739 54.840 -0.090 0.000 0.747 13 L CB -0.890 40.938 42.059 -0.385 0.000 0.896 13 L HN 0.319 nan 8.230 nan 0.000 0.432 14 N N 0.280 119.085 118.700 0.176 0.000 2.223 14 N HA -0.161 4.580 4.740 0.001 0.000 0.185 14 N C 1.727 177.304 175.510 0.111 0.000 1.016 14 N CA 1.127 54.299 53.050 0.203 0.000 0.863 14 N CB -0.101 38.489 38.487 0.171 0.000 0.983 14 N HN 0.373 nan 8.380 nan 0.000 0.429 15 K N 0.252 120.688 120.400 0.059 0.000 2.155 15 K HA 0.032 4.353 4.320 0.001 0.000 0.203 15 K C 1.854 178.474 176.600 0.034 0.000 1.052 15 K CA 0.471 56.777 56.287 0.031 0.000 0.948 15 K CB 0.146 32.645 32.500 -0.003 0.000 0.728 15 K HN -0.034 nan 8.250 nan 0.000 0.448 16 V N 1.766 121.701 119.914 0.036 0.000 2.379 16 V HA -0.205 3.915 4.120 0.001 0.000 0.245 16 V C 2.174 178.321 176.094 0.089 0.000 1.044 16 V CA 1.368 63.694 62.300 0.043 0.000 1.036 16 V CB -0.349 31.492 31.823 0.031 0.000 0.664 16 V HN 0.274 nan 8.190 nan 0.000 0.453 17 L N 0.040 121.342 121.223 0.133 0.000 2.012 17 L HA -0.216 4.125 4.340 0.001 0.000 0.210 17 L C 2.770 179.705 176.870 0.109 0.000 1.073 17 L CA 2.045 56.975 54.840 0.150 0.000 0.748 17 L CB -0.684 41.483 42.059 0.180 0.000 0.891 17 L HN 0.434 nan 8.230 nan 0.000 0.431 18 S N -0.162 115.591 115.700 0.087 0.000 2.359 18 S HA -0.211 4.259 4.470 0.001 0.000 0.224 18 S C 2.097 176.734 174.600 0.062 0.000 1.035 18 S CA 1.315 59.554 58.200 0.066 0.000 1.018 18 S CB -0.144 63.086 63.200 0.050 0.000 0.876 18 S HN 0.319 nan 8.310 nan 0.000 0.448 19 R N -0.022 120.510 120.500 0.053 0.000 2.235 19 R HA 0.162 4.502 4.340 0.001 0.000 0.213 19 R C 1.534 177.867 176.300 0.055 0.000 1.059 19 R CA 0.798 56.923 56.100 0.042 0.000 0.997 19 R CB -0.176 30.138 30.300 0.024 0.000 0.884 19 R HN 0.444 nan 8.270 nan 0.000 0.462 20 L N -0.654 120.618 121.223 0.081 0.000 2.607 20 L HA 0.239 4.579 4.340 0.001 0.000 0.228 20 L C 0.866 177.826 176.870 0.150 0.000 1.123 20 L CA 0.123 55.024 54.840 0.103 0.000 0.890 20 L CB 0.512 42.643 42.059 0.121 0.000 1.103 20 L HN 0.317 nan 8.230 nan 0.000 0.468 21 G N 0.771 109.654 108.800 0.137 0.000 2.160 21 G HA2 -0.230 3.730 3.960 0.001 0.000 0.244 21 G HA3 -0.230 3.730 3.960 0.001 0.000 0.244 21 G C 0.079 175.121 174.900 0.236 0.000 1.022 21 G CA 0.070 45.269 45.100 0.166 0.000 0.741 21 G HN 0.114 nan 8.290 nan 0.000 0.508 22 V N 0.521 120.535 119.914 0.167 0.000 2.686 22 V HA 0.722 4.843 4.120 0.001 0.000 0.295 22 V C 1.370 177.445 176.094 -0.031 0.000 1.057 22 V CA -0.267 62.040 62.300 0.011 0.000 1.012 22 V CB 1.329 33.140 31.823 -0.020 0.000 1.006 22 V HN 1.225 nan 8.190 nan 0.000 0.477 23 A N 3.074 125.820 122.820 -0.123 0.000 2.521 23 A HA 0.396 4.716 4.320 0.001 0.000 0.237 23 A C 1.538 179.128 177.584 0.009 0.000 1.087 23 A CA 0.560 52.575 52.037 -0.036 0.000 0.777 23 A CB -0.235 18.744 19.000 -0.035 0.000 1.035 23 A HN 1.195 nan 8.150 nan 0.000 0.510 24 G N -1.545 107.265 108.800 0.016 0.000 2.744 24 G HA2 0.062 4.022 3.960 0.001 0.000 0.211 24 G HA3 0.062 4.022 3.960 0.001 0.000 0.211 24 G C 1.146 176.041 174.900 -0.009 0.000 1.146 24 G CA 0.637 45.744 45.100 0.012 0.000 0.787 24 G HN 0.787 nan 8.290 nan 0.000 0.534 25 Q N -0.596 119.194 119.800 -0.016 0.000 2.096 25 Q HA -0.147 4.194 4.340 0.001 0.000 0.208 25 Q C 0.212 176.053 176.000 -0.264 0.000 0.993 25 Q CA 0.951 56.669 55.803 -0.141 0.000 0.862 25 Q CB -0.114 28.543 28.738 -0.135 0.000 0.915 25 Q HN 0.577 nan 8.270 nan 0.000 0.416 26 W N 0.292 121.525 121.300 -0.112 0.000 2.417 26 W HA 0.427 5.087 4.660 0.001 0.000 0.317 26 W C 0.348 176.767 176.519 -0.167 0.000 1.121 26 W CA -0.616 56.641 57.345 -0.148 0.000 1.208 26 W CB 0.990 30.337 29.460 -0.187 0.000 1.253 26 W HN -0.117 nan 8.180 nan 0.000 0.533 27 R N 1.496 122.008 120.500 0.019 0.000 2.764 27 R HA 0.438 4.778 4.340 0.001 0.000 0.270 27 R C -1.442 174.796 176.300 -0.103 0.000 1.014 27 R CA -1.446 54.635 56.100 -0.031 0.000 0.904 27 R CB 1.483 31.798 30.300 0.026 0.000 1.236 27 R HN 0.379 nan 8.270 nan 0.000 0.466 28 F N 0.923 120.938 119.950 0.109 0.000 2.384 28 F HA 0.406 4.933 4.527 0.001 0.000 0.338 28 F C 0.894 176.744 175.800 0.083 0.000 1.103 28 F CA -0.263 57.803 58.000 0.110 0.000 1.157 28 F CB 1.333 40.401 39.000 0.113 0.000 1.167 28 F HN 0.164 nan 8.300 nan 0.000 0.529 29 V N -0.736 119.339 119.914 0.270 0.000 3.078 29 V HA 0.573 4.693 4.120 0.001 0.000 0.311 29 V C -0.829 175.368 176.094 0.171 0.000 1.138 29 V CA -1.068 61.333 62.300 0.170 0.000 1.007 29 V CB 1.879 33.764 31.823 0.103 0.000 1.045 29 V HN 0.501 nan 8.190 nan 0.000 0.432 30 D N 1.016 121.488 120.400 0.121 0.000 2.362 30 D HA 0.534 5.174 4.640 0.001 0.000 0.242 30 D C -0.416 175.946 176.300 0.103 0.000 1.132 30 D CA 0.174 54.239 54.000 0.108 0.000 0.907 30 D CB 1.752 42.596 40.800 0.073 0.000 1.195 30 D HN 0.590 nan 8.370 nan 0.000 0.429 31 V N 3.381 123.360 119.914 0.109 0.000 2.380 31 V HA 0.083 4.204 4.120 0.001 0.000 0.268 31 V C 1.343 177.499 176.094 0.103 0.000 1.008 31 V CA -0.364 61.997 62.300 0.101 0.000 0.823 31 V CB 0.943 32.833 31.823 0.111 0.000 1.053 31 V HN 0.474 nan 8.190 nan 0.000 0.446 32 L N 2.196 123.468 121.223 0.082 0.000 2.265 32 L HA 0.132 4.472 4.340 0.001 0.000 0.215 32 L C 1.213 178.146 176.870 0.106 0.000 1.117 32 L CA 1.476 56.364 54.840 0.079 0.000 0.782 32 L CB -0.168 41.924 42.059 0.054 0.000 0.914 32 L HN 0.714 nan 8.230 nan 0.000 0.441 33 G N -1.022 107.837 108.800 0.098 0.000 2.682 33 G HA2 0.518 4.478 3.960 0.001 0.000 0.300 33 G HA3 0.518 4.478 3.960 0.001 0.000 0.300 33 G C -0.272 174.670 174.900 0.071 0.000 1.391 33 G CA -0.592 44.568 45.100 0.100 0.000 0.990 33 G HN -0.038 nan 8.290 nan 0.000 0.501 34 L N 0.582 121.838 121.223 0.054 0.000 2.653 34 L HA 0.215 4.556 4.340 0.001 0.000 0.231 34 L C 0.308 177.162 176.870 -0.026 0.000 1.153 34 L CA -0.056 54.781 54.840 -0.005 0.000 0.933 34 L CB -0.176 41.849 42.059 -0.057 0.000 1.175 34 L HN 0.505 nan 8.230 nan 0.000 0.473 35 E N -0.751 119.446 120.200 -0.005 0.000 2.283 35 E HA 0.112 4.462 4.350 0.001 0.000 0.267 35 E C 0.727 177.320 176.600 -0.011 0.000 1.045 35 E CA -0.619 55.773 56.400 -0.013 0.000 0.884 35 E CB 0.608 30.307 29.700 -0.001 0.000 1.106 35 E HN -0.064 nan 8.360 nan 0.000 0.408 36 E N 0.683 120.873 120.200 -0.017 0.000 2.147 36 E HA -0.231 4.120 4.350 0.001 0.000 0.199 36 E C 0.522 177.119 176.600 -0.004 0.000 1.005 36 E CA 1.508 57.900 56.400 -0.014 0.000 0.810 36 E CB -0.083 29.608 29.700 -0.016 0.000 0.736 36 E HN 0.641 nan 8.360 nan 0.000 0.460 37 E N -0.109 120.091 120.200 -0.000 0.000 2.345 37 E HA 0.092 4.442 4.350 0.001 0.000 0.259 37 E C 0.388 176.994 176.600 0.011 0.000 1.117 37 E CA 0.506 56.910 56.400 0.005 0.000 0.913 37 E CB 1.255 30.958 29.700 0.006 0.000 1.057 37 E HN -0.056 nan 8.360 nan 0.000 0.432 38 S N 1.350 117.059 115.700 0.014 0.000 3.127 38 S HA -0.184 4.286 4.470 0.001 0.000 0.281 38 S C 0.570 175.184 174.600 0.023 0.000 1.293 38 S CA 1.248 59.461 58.200 0.021 0.000 1.156 38 S CB -1.581 61.635 63.200 0.027 0.000 1.389 38 S HN 0.585 nan 8.310 nan 0.000 0.672 39 L N 0.070 121.302 121.223 0.016 0.000 2.554 39 L HA 0.302 4.642 4.340 0.001 0.000 0.225 39 L C 2.321 179.201 176.870 0.017 0.000 1.104 39 L CA 0.824 55.674 54.840 0.017 0.000 0.866 39 L CB -0.352 41.711 42.059 0.008 0.000 1.047 39 L HN 0.437 nan 8.230 nan 0.000 0.468 40 G N -1.471 107.337 108.800 0.013 0.000 2.551 40 G HA2 -0.203 3.758 3.960 0.001 0.000 0.216 40 G HA3 -0.203 3.758 3.960 0.001 0.000 0.216 40 G C 1.617 176.524 174.900 0.012 0.000 1.137 40 G CA 0.732 45.838 45.100 0.010 0.000 0.798 40 G HN 0.281 nan 8.290 nan 0.000 0.536 41 S N -0.165 115.544 115.700 0.015 0.000 2.442 41 S HA -0.016 4.454 4.470 0.001 0.000 0.236 41 S C 1.126 175.738 174.600 0.020 0.000 1.007 41 S CA 0.162 58.372 58.200 0.016 0.000 0.965 41 S CB -0.251 62.962 63.200 0.021 0.000 0.773 41 S HN 0.021 nan 8.310 nan 0.000 0.504 42 V N 4.901 124.830 119.914 0.025 0.000 2.479 42 V HA 0.222 4.342 4.120 0.001 0.000 0.281 42 V C -1.981 174.124 176.094 0.019 0.000 1.031 42 V CA -1.656 60.663 62.300 0.032 0.000 1.038 42 V CB 0.403 32.252 31.823 0.044 0.000 0.981 42 V HN 0.367 nan 8.190 nan 0.000 0.478 43 P HA 0.160 nan 4.420 nan 0.000 0.259 43 P C -0.147 177.141 177.300 -0.020 0.000 1.211 43 P CA 0.203 63.294 63.100 -0.015 0.000 0.810 43 P CB 0.523 32.206 31.700 -0.030 0.000 0.815 44 A N 7.222 130.031 122.820 -0.017 0.000 2.351 44 A HA 0.554 4.875 4.320 0.001 0.000 0.257 44 A C -1.545 176.006 177.584 -0.055 0.000 1.087 44 A CA -1.114 50.918 52.037 -0.009 0.000 0.798 44 A CB -0.680 18.322 19.000 0.003 0.000 1.033 44 A HN 0.446 nan 8.150 nan 0.000 0.488 45 P HA 0.548 nan 4.420 nan 0.000 0.278 45 P C -0.913 176.474 177.300 0.144 0.000 1.258 45 P CA -0.237 62.898 63.100 0.059 0.000 0.811 45 P CB 1.446 33.211 31.700 0.107 0.000 1.063 46 A N 0.392 123.323 122.820 0.185 0.000 2.330 46 A HA 0.461 4.781 4.320 0.001 0.000 0.313 46 A C 0.859 178.560 177.584 0.196 0.000 1.124 46 A CA -0.542 51.624 52.037 0.216 0.000 0.774 46 A CB 0.248 19.325 19.000 0.128 0.000 1.198 46 A HN 0.728 nan 8.150 nan 0.000 0.465 47 C N 0.453 119.853 119.300 0.167 0.000 3.070 47 C HA 0.701 5.162 4.460 0.001 0.000 0.280 47 C C 0.806 175.801 174.990 0.009 0.000 1.264 47 C CA 0.245 59.261 59.018 -0.003 0.000 1.690 47 C CB -1.219 26.341 27.740 -0.300 0.000 2.049 47 C HN 1.552 nan 8.230 nan 0.000 0.636 48 A N 0.243 123.099 122.820 0.059 0.000 2.589 48 A HA 0.746 5.066 4.320 0.001 0.000 0.296 48 A C -1.801 175.874 177.584 0.152 0.000 1.062 48 A CA -0.265 51.834 52.037 0.104 0.000 0.686 48 A CB 1.068 20.126 19.000 0.097 0.000 1.282 48 A HN 0.616 nan 8.150 nan 0.000 0.404 49 L N 1.642 122.970 121.223 0.176 0.000 2.438 49 L HA 0.819 5.159 4.340 0.001 0.000 0.270 49 L C -1.901 175.079 176.870 0.183 0.000 0.972 49 L CA -0.299 54.648 54.840 0.177 0.000 0.831 49 L CB 1.572 43.711 42.059 0.133 0.000 1.273 49 L HN 0.592 nan 8.230 nan 0.000 0.405 50 L N 5.450 126.737 121.223 0.106 0.000 2.356 50 L HA 0.611 4.951 4.340 0.001 0.000 0.277 50 L C -0.928 175.907 176.870 -0.060 0.000 0.996 50 L CA -0.417 54.340 54.840 -0.140 0.000 0.822 50 L CB 1.821 43.580 42.059 -0.501 0.000 1.256 50 L HN 0.533 nan 8.230 nan 0.000 0.413 51 L N 4.034 125.225 121.223 -0.053 0.000 2.296 51 L HA 0.597 4.937 4.340 0.001 0.000 0.286 51 L C -1.049 175.967 176.870 0.244 0.000 1.023 51 L CA -0.434 54.478 54.840 0.120 0.000 0.812 51 L CB 1.428 43.548 42.059 0.102 0.000 1.223 51 L HN 0.532 nan 8.230 nan 0.000 0.421 52 L N 6.108 127.595 121.223 0.441 0.000 2.255 52 L HA 0.575 4.916 4.340 0.001 0.000 0.289 52 L C -1.495 175.742 176.870 0.612 0.000 1.046 52 L CA 0.263 55.417 54.840 0.523 0.000 0.816 52 L CB 0.511 42.737 42.059 0.279 0.000 1.197 52 L HN 0.597 nan 8.230 nan 0.000 0.427 53 F N 7.521 127.730 119.950 0.431 0.000 2.596 53 F HA 0.712 5.239 4.527 0.001 0.000 0.311 53 F C -2.587 173.443 175.800 0.383 0.000 1.116 53 F CA -1.907 56.336 58.000 0.404 0.000 0.957 53 F CB 2.247 41.347 39.000 0.167 0.000 1.250 53 F HN 0.379 nan 8.300 nan 0.000 0.444 54 P HA 0.419 nan 4.420 nan 0.000 0.288 54 P C -1.394 175.666 177.300 -0.401 0.000 1.267 54 P CA -0.242 62.598 63.100 -0.433 0.000 0.815 54 P CB 2.013 33.308 31.700 -0.675 0.000 0.989 55 L N 1.962 123.101 121.223 -0.140 0.000 2.362 55 L HA 0.469 4.809 4.340 0.001 0.000 0.271 55 L C 1.112 177.970 176.870 -0.020 0.000 1.002 55 L CA -0.753 54.050 54.840 -0.063 0.000 0.818 55 L CB 2.178 44.115 42.059 -0.203 0.000 1.298 55 L HN 0.385 nan 8.230 nan 0.000 0.420 56 T N -1.338 113.246 114.554 0.050 0.000 2.882 56 T HA 0.374 4.724 4.350 0.001 0.000 0.287 56 T C 1.214 175.957 174.700 0.072 0.000 1.014 56 T CA -0.048 62.079 62.100 0.045 0.000 1.049 56 T CB 1.719 70.622 68.868 0.057 0.000 1.001 56 T HN 0.661 nan 8.240 nan 0.000 0.525 57 A N 1.401 124.255 122.820 0.058 0.000 1.892 57 A HA -0.200 4.121 4.320 0.001 0.000 0.218 57 A C 2.340 179.981 177.584 0.095 0.000 1.188 57 A CA 2.109 54.188 52.037 0.069 0.000 0.631 57 A CB -1.159 17.872 19.000 0.051 0.000 0.822 57 A HN 0.892 nan 8.150 nan 0.000 0.447 58 Q N -0.997 118.861 119.800 0.097 0.000 2.002 58 Q HA -0.199 4.141 4.340 0.001 0.000 0.204 58 Q C 2.043 178.164 176.000 0.202 0.000 0.988 58 Q CA 2.045 57.917 55.803 0.116 0.000 0.843 58 Q CB -0.791 27.986 28.738 0.065 0.000 0.908 58 Q HN 0.913 nan 8.270 nan 0.000 0.420 59 H N 0.059 119.169 119.070 0.067 0.000 2.352 59 H HA -0.176 4.380 4.556 0.001 0.000 0.299 59 H C 2.148 177.570 175.328 0.157 0.000 1.097 59 H CA 1.415 57.525 56.048 0.103 0.000 1.311 59 H CB 0.265 30.071 29.762 0.073 0.000 1.377 59 H HN 0.457 nan 8.280 nan 0.000 0.504 60 E N 0.118 120.382 120.200 0.106 0.000 2.038 60 E HA -0.199 4.151 4.350 0.001 0.000 0.195 60 E C 1.982 178.638 176.600 0.092 0.000 1.000 60 E CA 1.428 57.839 56.400 0.017 0.000 0.803 60 E CB 0.077 29.797 29.700 0.033 0.000 0.750 60 E HN 0.509 nan 8.360 nan 0.000 0.448 61 N N 0.068 118.844 118.700 0.128 0.000 2.166 61 N HA -0.173 4.567 4.740 0.001 0.000 0.186 61 N C 1.674 177.267 175.510 0.138 0.000 1.019 61 N CA 1.122 54.243 53.050 0.118 0.000 0.856 61 N CB -0.522 38.032 38.487 0.112 0.000 0.993 61 N HN 0.255 nan 8.380 nan 0.000 0.426 62 F N 2.009 121.999 119.950 0.067 0.000 2.113 62 F HA -0.058 4.470 4.527 0.001 0.000 0.297 62 F C 2.587 178.428 175.800 0.069 0.000 1.103 62 F CA 1.069 59.112 58.000 0.072 0.000 1.248 62 F CB -0.094 38.962 39.000 0.093 0.000 0.999 62 F HN -0.162 nan 8.300 nan 0.000 0.475 63 R N 0.952 121.536 120.500 0.141 0.000 2.073 63 R HA -0.135 4.205 4.340 0.001 0.000 0.234 63 R C 2.206 178.467 176.300 -0.065 0.000 1.134 63 R CA 1.890 57.998 56.100 0.014 0.000 0.952 63 R CB -0.371 29.954 30.300 0.042 0.000 0.850 63 R HN 0.252 nan 8.270 nan 0.000 0.433 64 K N 0.172 120.566 120.400 -0.010 0.000 1.991 64 K HA -0.156 4.164 4.320 0.001 0.000 0.212 64 K C 2.099 178.680 176.600 -0.031 0.000 1.049 64 K CA 2.039 58.331 56.287 0.008 0.000 0.932 64 K CB -0.144 32.380 32.500 0.040 0.000 0.717 64 K HN 0.141 nan 8.250 nan 0.000 0.441 65 K N 0.953 121.310 120.400 -0.072 0.000 2.063 65 K HA -0.253 4.067 4.320 0.001 0.000 0.208 65 K C 2.357 178.871 176.600 -0.144 0.000 1.048 65 K CA 1.622 57.856 56.287 -0.088 0.000 0.928 65 K CB -0.136 32.307 32.500 -0.094 0.000 0.713 65 K HN 0.248 nan 8.250 nan 0.000 0.442 66 Q N 1.081 120.706 119.800 -0.292 0.000 2.096 66 Q HA -0.188 4.153 4.340 0.001 0.000 0.204 66 Q C 1.984 177.900 176.000 -0.139 0.000 0.982 66 Q CA 1.500 57.118 55.803 -0.308 0.000 0.850 66 Q CB -0.029 28.388 28.738 -0.534 0.000 0.901 66 Q HN 0.352 nan 8.270 nan 0.000 0.422 67 I N 0.216 120.742 120.570 -0.073 0.000 2.333 67 I HA -0.174 3.996 4.170 0.001 0.000 0.246 67 I C 2.311 178.485 176.117 0.094 0.000 1.106 67 I CA 1.020 62.328 61.300 0.012 0.000 1.411 67 I CB -0.240 37.798 38.000 0.063 0.000 1.082 67 I HN 0.245 nan 8.210 nan 0.000 0.420 68 E N 1.521 121.788 120.200 0.111 0.000 2.209 68 E HA -0.300 4.050 4.350 0.001 0.000 0.196 68 E C 1.927 178.591 176.600 0.105 0.000 0.993 68 E CA 1.520 58.031 56.400 0.185 0.000 0.819 68 E CB -0.109 29.647 29.700 0.094 0.000 0.745 68 E HN 0.451 nan 8.360 nan 0.000 0.477 69 E N -0.454 119.752 120.200 0.011 0.000 2.150 69 E HA -0.115 4.235 4.350 0.001 0.000 0.193 69 E C 1.778 178.341 176.600 -0.062 0.000 0.985 69 E CA 0.933 57.316 56.400 -0.028 0.000 0.814 69 E CB -0.072 29.595 29.700 -0.056 0.000 0.752 69 E HN 0.364 nan 8.360 nan 0.000 0.466 70 L N 0.383 121.550 121.223 -0.093 0.000 2.376 70 L HA -0.027 4.313 4.340 0.001 0.000 0.219 70 L C 0.694 177.396 176.870 -0.279 0.000 1.133 70 L CA 0.294 55.039 54.840 -0.159 0.000 0.816 70 L CB -0.125 41.837 42.059 -0.161 0.000 0.933 70 L HN 0.035 nan 8.230 nan 0.000 0.449 71 K N 0.301 120.507 120.400 -0.325 0.000 3.016 71 K HA -0.232 4.088 4.320 0.001 0.000 0.262 71 K C 1.073 176.934 176.600 -1.232 0.000 1.043 71 K CA 0.809 56.749 56.287 -0.578 0.000 0.761 71 K CB -2.341 30.021 32.500 -0.229 0.000 1.230 71 K HN 0.630 nan 8.250 nan 0.000 0.485 72 G N 0.810 108.745 108.800 -1.442 0.000 2.258 72 G HA2 -0.417 3.543 3.960 0.001 0.000 0.274 72 G HA3 -0.417 3.543 3.960 0.001 0.000 0.274 72 G C 0.718 175.313 174.900 -0.508 0.000 1.021 72 G CA 1.163 45.624 45.100 -1.064 0.000 0.798 72 G HN 0.603 nan 8.290 nan 0.000 0.507 73 Q N -0.259 119.309 119.800 -0.387 0.000 2.291 73 Q HA -0.067 4.273 4.340 0.001 0.000 0.205 73 Q C 1.983 177.883 176.000 -0.168 0.000 0.970 73 Q CA 1.578 57.244 55.803 -0.228 0.000 0.876 73 Q CB -0.076 28.555 28.738 -0.179 0.000 0.935 73 Q HN 0.799 nan 8.270 nan 0.000 0.455 74 E N -0.193 119.906 120.200 -0.169 0.000 2.444 74 E HA 0.108 4.458 4.350 0.001 0.000 0.191 74 E C -0.559 176.004 176.600 -0.062 0.000 1.041 74 E CA -0.186 56.142 56.400 -0.120 0.000 0.883 74 E CB 0.982 30.607 29.700 -0.124 0.000 1.024 74 E HN 0.046 nan 8.360 nan 0.000 0.470 75 V N 2.059 121.932 119.914 -0.068 0.000 2.364 75 V HA 0.082 4.202 4.120 0.001 0.000 0.272 75 V C 0.375 176.442 176.094 -0.046 0.000 1.036 75 V CA -0.693 61.612 62.300 0.007 0.000 0.880 75 V CB 1.341 33.110 31.823 -0.091 0.000 0.991 75 V HN 0.121 nan 8.190 nan 0.000 0.460 76 S N 7.712 123.404 115.700 -0.014 0.000 2.533 76 S HA 0.202 4.672 4.470 0.001 0.000 0.282 76 S C -0.674 173.859 174.600 -0.112 0.000 1.304 76 S CA -0.908 57.255 58.200 -0.061 0.000 1.063 76 S CB 0.907 64.093 63.200 -0.024 0.000 0.881 76 S HN 0.692 nan 8.310 nan 0.000 0.493 77 P HA -0.072 nan 4.420 nan 0.000 0.231 77 P C 0.556 177.827 177.300 -0.049 0.000 1.158 77 P CA 0.880 63.947 63.100 -0.056 0.000 0.763 77 P CB 0.089 31.770 31.700 -0.032 0.000 0.805 78 K N -0.353 120.014 120.400 -0.056 0.000 2.365 78 K HA 0.049 4.370 4.320 0.001 0.000 0.199 78 K C 0.676 177.248 176.600 -0.047 0.000 1.045 78 K CA 0.241 56.509 56.287 -0.031 0.000 0.962 78 K CB -0.080 32.410 32.500 -0.016 0.000 0.759 78 K HN 0.064 nan 8.250 nan 0.000 0.469 79 V N 2.097 121.923 119.914 -0.148 0.000 2.572 79 V HA -0.090 4.030 4.120 0.001 0.000 0.291 79 V C -0.317 175.769 176.094 -0.013 0.000 1.039 79 V CA -0.240 61.946 62.300 -0.190 0.000 1.055 79 V CB -0.054 31.468 31.823 -0.502 0.000 0.969 79 V HN 0.108 nan 8.190 nan 0.000 0.482 80 Y N 6.591 126.883 120.300 -0.014 0.000 2.341 80 Y HA 0.580 5.130 4.550 0.001 0.000 0.340 80 Y C -0.841 175.185 175.900 0.211 0.000 0.997 80 Y CA -1.135 57.021 58.100 0.092 0.000 1.149 80 Y CB 0.959 39.484 38.460 0.108 0.000 1.171 80 Y HN 0.546 nan 8.280 nan 0.000 0.494 81 F N 8.536 128.272 119.950 -0.356 0.000 2.561 81 F HA 0.594 5.122 4.527 0.001 0.000 0.313 81 F C -1.401 174.348 175.800 -0.085 0.000 1.126 81 F CA -1.216 56.705 58.000 -0.132 0.000 0.918 81 F CB 1.488 40.387 39.000 -0.168 0.000 1.199 81 F HN 0.547 nan 8.300 nan 0.000 0.444 82 M N 4.142 123.596 119.600 -0.244 0.000 2.457 82 M HA 0.593 5.073 4.480 0.001 0.000 0.300 82 M C -1.760 174.139 176.300 -0.668 0.000 1.141 82 M CA -0.839 54.222 55.300 -0.399 0.000 0.901 82 M CB 2.468 34.967 32.600 -0.168 0.000 1.687 82 M HN 0.485 nan 8.290 nan 0.000 0.449 83 K N 1.801 121.910 120.400 -0.485 0.000 2.185 83 K HA 0.222 4.543 4.320 0.001 0.000 0.271 83 K C -0.618 175.797 176.600 -0.308 0.000 1.013 83 K CA -0.440 55.612 56.287 -0.391 0.000 0.943 83 K CB 1.248 33.611 32.500 -0.227 0.000 0.998 83 K HN 0.681 nan 8.250 nan 0.000 0.468 84 Q N 1.827 121.475 119.800 -0.252 0.000 2.349 84 Q HA 0.052 4.392 4.340 0.001 0.000 0.254 84 Q C 0.016 175.923 176.000 -0.156 0.000 0.980 84 Q CA -0.123 55.532 55.803 -0.246 0.000 0.924 84 Q CB 0.725 29.340 28.738 -0.205 0.000 1.209 84 Q HN 0.807 nan 8.270 nan 0.000 0.445 85 T N 0.990 115.466 114.554 -0.130 0.000 2.971 85 T HA 0.297 4.648 4.350 0.001 0.000 0.252 85 T C 0.724 175.410 174.700 -0.023 0.000 1.022 85 T CA -0.178 61.889 62.100 -0.055 0.000 0.980 85 T CB 0.493 69.349 68.868 -0.021 0.000 1.044 85 T HN 0.361 nan 8.240 nan 0.000 0.501 86 I N 2.470 123.031 120.570 -0.016 0.000 2.460 86 I HA 0.548 4.719 4.170 0.001 0.000 0.298 86 I C 1.067 177.166 176.117 -0.030 0.000 0.989 86 I CA -0.927 60.382 61.300 0.014 0.000 1.173 86 I CB 1.142 39.211 38.000 0.114 0.000 1.338 86 I HN 0.255 nan 8.210 nan 0.000 0.456 87 G N 3.091 111.875 108.800 -0.026 0.000 2.527 87 G HA2 0.165 4.126 3.960 0.001 0.000 0.248 87 G HA3 0.165 4.126 3.960 0.001 0.000 0.248 87 G C 0.360 175.232 174.900 -0.045 0.000 1.231 87 G CA -0.273 44.807 45.100 -0.033 0.000 0.838 87 G HN 0.898 nan 8.290 nan 0.000 0.570 88 N N -1.163 117.514 118.700 -0.038 0.000 2.747 88 N HA -0.273 4.468 4.740 0.001 0.000 0.249 88 N C 1.027 176.486 175.510 -0.084 0.000 1.107 88 N CA 0.661 53.697 53.050 -0.024 0.000 0.707 88 N CB -0.728 37.769 38.487 0.017 0.000 1.054 88 N HN 0.634 nan 8.380 nan 0.000 0.555 89 S N -2.015 113.612 115.700 -0.122 0.000 2.666 89 S HA 0.112 4.582 4.470 0.001 0.000 0.239 89 S C 1.979 176.500 174.600 -0.132 0.000 1.031 89 S CA 0.092 58.182 58.200 -0.182 0.000 1.015 89 S CB -0.277 62.825 63.200 -0.162 0.000 0.981 89 S HN 0.555 nan 8.310 nan 0.000 0.547 90 C N 1.476 120.720 119.300 -0.094 0.000 2.411 90 C HA 0.145 4.605 4.460 0.001 0.000 0.279 90 C C 2.671 177.668 174.990 0.012 0.000 1.288 90 C CA 0.862 59.852 59.018 -0.046 0.000 1.764 90 C CB -1.793 25.937 27.740 -0.016 0.000 1.974 90 C HN 0.583 nan 8.230 nan 0.000 0.498 91 G N 0.258 108.993 108.800 -0.109 0.000 2.403 91 G HA2 -0.020 3.940 3.960 0.001 0.000 0.216 91 G HA3 -0.020 3.940 3.960 0.001 0.000 0.216 91 G C 1.740 176.618 174.900 -0.037 0.000 1.154 91 G CA 1.388 46.333 45.100 -0.259 0.000 0.784 91 G HN 0.545 nan 8.290 nan 0.000 0.538 92 T N 1.526 116.093 114.554 0.023 0.000 2.904 92 T HA 0.031 4.382 4.350 0.001 0.000 0.267 92 T C 2.324 177.005 174.700 -0.032 0.000 1.059 92 T CA 0.313 62.451 62.100 0.064 0.000 1.137 92 T CB 0.012 69.002 68.868 0.203 0.000 0.879 92 T HN 0.068 nan 8.240 nan 0.000 0.467 93 I N 1.644 122.127 120.570 -0.145 0.000 2.315 93 I HA -0.031 4.139 4.170 0.001 0.000 0.248 93 I C 2.818 178.840 176.117 -0.159 0.000 1.117 93 I CA 1.180 62.294 61.300 -0.311 0.000 1.404 93 I CB -1.671 36.098 38.000 -0.385 0.000 1.071 93 I HN 0.282 nan 8.210 nan 0.000 0.419 94 G N 1.045 109.910 108.800 0.108 0.000 2.418 94 G HA2 -0.231 3.730 3.960 0.001 0.000 0.217 94 G HA3 -0.231 3.730 3.960 0.001 0.000 0.217 94 G C 1.860 176.890 174.900 0.216 0.000 1.158 94 G CA 0.605 45.849 45.100 0.240 0.000 0.771 94 G HN 0.377 nan 8.290 nan 0.000 0.545 95 L N 0.221 121.560 121.223 0.193 0.000 1.989 95 L HA -0.054 4.286 4.340 0.001 0.000 0.211 95 L C 2.792 179.780 176.870 0.197 0.000 1.071 95 L CA 1.356 56.326 54.840 0.217 0.000 0.749 95 L CB -0.236 41.908 42.059 0.141 0.000 0.890 95 L HN 0.223 nan 8.230 nan 0.000 0.431 96 I N -0.571 120.051 120.570 0.088 0.000 2.127 96 I HA -0.403 3.767 4.170 0.001 0.000 0.241 96 I C 2.363 178.545 176.117 0.108 0.000 1.075 96 I CA 1.986 63.319 61.300 0.056 0.000 1.334 96 I CB -0.668 37.304 38.000 -0.047 0.000 1.040 96 I HN 0.409 nan 8.210 nan 0.000 0.405 97 H N 0.109 119.263 119.070 0.140 0.000 2.387 97 H HA -0.149 4.408 4.556 0.001 0.000 0.299 97 H C 2.330 177.732 175.328 0.123 0.000 1.099 97 H CA 1.025 57.176 56.048 0.172 0.000 1.315 97 H CB 0.009 29.870 29.762 0.165 0.000 1.380 97 H HN 0.405 nan 8.280 nan 0.000 0.513 98 A N 0.331 123.306 122.820 0.258 0.000 1.930 98 A HA -0.107 4.214 4.320 0.001 0.000 0.217 98 A C 2.521 180.157 177.584 0.087 0.000 1.175 98 A CA 1.390 53.538 52.037 0.186 0.000 0.627 98 A CB -0.477 18.700 19.000 0.296 0.000 0.815 98 A HN 0.207 nan 8.150 nan 0.000 0.443 99 V N -0.377 119.598 119.914 0.101 0.000 2.346 99 V HA -0.117 4.003 4.120 0.001 0.000 0.244 99 V C 3.017 179.125 176.094 0.023 0.000 1.037 99 V CA 1.568 63.891 62.300 0.038 0.000 1.029 99 V CB -1.242 30.655 31.823 0.123 0.000 0.663 99 V HN 0.560 nan 8.190 nan 0.000 0.454 100 A N 0.470 123.281 122.820 -0.015 0.000 1.978 100 A HA -0.218 4.102 4.320 0.001 0.000 0.220 100 A C 1.821 179.378 177.584 -0.045 0.000 1.170 100 A CA 1.954 53.888 52.037 -0.172 0.000 0.636 100 A CB -0.575 18.010 19.000 -0.692 0.000 0.810 100 A HN 0.622 nan 8.150 nan 0.000 0.448 101 N N 0.007 118.726 118.700 0.032 0.000 2.268 101 N HA 0.040 4.781 4.740 0.001 0.000 0.204 101 N C -0.295 175.208 175.510 -0.013 0.000 1.124 101 N CA 0.134 53.211 53.050 0.044 0.000 0.838 101 N CB 0.172 38.705 38.487 0.077 0.000 0.994 101 N HN 0.445 nan 8.380 nan 0.000 0.489 102 N N 0.286 118.950 118.700 -0.060 0.000 2.471 102 N HA 0.076 4.816 4.740 0.001 0.000 0.270 102 N C 0.429 175.840 175.510 -0.166 0.000 1.490 102 N CA -0.012 52.946 53.050 -0.153 0.000 0.850 102 N CB 0.690 39.010 38.487 -0.279 0.000 1.411 102 N HN 0.192 nan 8.380 nan 0.000 0.488 103 Q N 0.354 120.120 119.800 -0.057 0.000 2.437 103 Q HA -0.115 4.226 4.340 0.001 0.000 0.210 103 Q C 0.873 176.861 176.000 -0.020 0.000 0.972 103 Q CA 1.122 56.928 55.803 0.006 0.000 0.903 103 Q CB 0.063 28.866 28.738 0.107 0.000 0.967 103 Q HN 0.381 nan 8.270 nan 0.000 0.486 104 D N 0.030 120.403 120.400 -0.045 0.000 2.347 104 D HA -0.111 4.529 4.640 0.001 0.000 0.215 104 D C 0.991 177.264 176.300 -0.044 0.000 0.976 104 D CA 0.773 54.759 54.000 -0.024 0.000 0.884 104 D CB 0.130 40.924 40.800 -0.009 0.000 0.915 104 D HN 0.209 nan 8.370 nan 0.000 0.526 105 K N -0.915 119.396 120.400 -0.149 0.000 2.403 105 K HA 0.207 4.528 4.320 0.001 0.000 0.199 105 K C 0.040 176.510 176.600 -0.218 0.000 1.199 105 K CA -0.413 55.778 56.287 -0.161 0.000 0.924 105 K CB 0.809 33.047 32.500 -0.438 0.000 1.137 105 K HN -0.061 nan 8.250 nan 0.000 0.510 106 L N 1.461 122.434 121.223 -0.417 0.000 2.326 106 L HA 0.316 4.656 4.340 0.001 0.000 0.278 106 L C 0.657 177.291 176.870 -0.393 0.000 1.092 106 L CA -0.038 54.553 54.840 -0.415 0.000 0.810 106 L CB 1.269 43.002 42.059 -0.543 0.000 1.153 106 L HN 0.103 nan 8.230 nan 0.000 0.439 107 G N 1.342 109.948 108.800 -0.323 0.000 2.511 107 G HA2 0.679 4.640 3.960 0.001 0.000 0.316 107 G HA3 0.679 4.640 3.960 0.001 0.000 0.316 107 G C -1.388 173.169 174.900 -0.571 0.000 1.210 107 G CA -0.246 44.683 45.100 -0.285 0.000 0.969 107 G HN 0.259 nan 8.290 nan 0.000 0.492 108 F N -0.719 119.252 119.950 0.035 0.000 2.591 108 F HA 0.348 4.875 4.527 0.001 0.000 0.309 108 F C 0.366 176.184 175.800 0.031 0.000 1.098 108 F CA -0.905 57.114 58.000 0.032 0.000 0.937 108 F CB 2.230 41.244 39.000 0.024 0.000 1.250 108 F HN 0.715 nan 8.300 nan 0.000 0.447 109 E N 0.106 120.444 120.200 0.228 0.000 2.322 109 E HA 0.402 4.753 4.350 0.001 0.000 0.257 109 E C -1.300 175.373 176.600 0.121 0.000 1.155 109 E CA -0.907 55.574 56.400 0.135 0.000 0.936 109 E CB 0.690 30.449 29.700 0.098 0.000 1.130 109 E HN 0.416 nan 8.360 nan 0.000 0.465 110 D N -0.235 120.212 120.400 0.078 0.000 2.424 110 D HA 0.309 4.950 4.640 0.001 0.000 0.244 110 D C 0.775 177.104 176.300 0.047 0.000 1.134 110 D CA 1.479 55.513 54.000 0.056 0.000 0.881 110 D CB 0.849 41.674 40.800 0.041 0.000 1.191 110 D HN 0.797 nan 8.370 nan 0.000 0.445 111 G N 1.870 110.689 108.800 0.033 0.000 2.159 111 G HA2 -0.321 3.640 3.960 0.001 0.000 0.256 111 G HA3 -0.321 3.640 3.960 0.001 0.000 0.256 111 G C 0.572 175.489 174.900 0.030 0.000 0.977 111 G CA 0.283 45.397 45.100 0.024 0.000 0.652 111 G HN 0.705 nan 8.290 nan 0.000 0.531 112 S N -0.149 115.579 115.700 0.046 0.000 2.629 112 S HA 0.259 4.729 4.470 0.001 0.000 0.302 112 S C 1.957 176.568 174.600 0.018 0.000 1.244 112 S CA 0.396 58.635 58.200 0.066 0.000 1.098 112 S CB 0.820 64.099 63.200 0.131 0.000 0.858 112 S HN 0.856 nan 8.310 nan 0.000 0.502 113 V N 6.472 126.409 119.914 0.040 0.000 2.255 113 V HA -0.174 3.946 4.120 0.001 0.000 0.247 113 V C 2.322 178.439 176.094 0.038 0.000 1.051 113 V CA 2.105 64.423 62.300 0.029 0.000 1.018 113 V CB -0.830 31.008 31.823 0.024 0.000 0.641 113 V HN 0.886 nan 8.190 nan 0.000 0.445 114 L N 0.486 121.742 121.223 0.055 0.000 2.046 114 L HA -0.152 4.189 4.340 0.001 0.000 0.208 114 L C 2.359 179.178 176.870 -0.085 0.000 1.077 114 L CA 2.221 57.105 54.840 0.073 0.000 0.747 114 L CB -0.883 41.281 42.059 0.175 0.000 0.896 114 L HN 0.258 nan 8.230 nan 0.000 0.432 115 K N -0.231 119.946 120.400 -0.372 0.000 2.032 115 K HA -0.244 4.077 4.320 0.001 0.000 0.209 115 K C 2.206 178.623 176.600 -0.306 0.000 1.048 115 K CA 1.931 57.780 56.287 -0.729 0.000 0.927 115 K CB -0.709 31.294 32.500 -0.827 0.000 0.712 115 K HN 0.560 nan 8.250 nan 0.000 0.441 116 Q N -0.332 119.384 119.800 -0.139 0.000 2.096 116 Q HA -0.205 4.135 4.340 0.001 0.000 0.204 116 Q C 2.082 178.074 176.000 -0.014 0.000 0.982 116 Q CA 1.895 57.662 55.803 -0.058 0.000 0.850 116 Q CB -0.482 28.250 28.738 -0.009 0.000 0.901 116 Q HN 0.421 nan 8.270 nan 0.000 0.422 117 F N 1.022 120.921 119.950 -0.086 0.000 2.134 117 F HA -0.131 4.396 4.527 0.001 0.000 0.299 117 F C 2.025 177.808 175.800 -0.028 0.000 1.097 117 F CA 1.196 59.176 58.000 -0.033 0.000 1.264 117 F CB -0.222 38.778 39.000 -0.000 0.000 1.001 117 F HN 0.054 nan 8.300 nan 0.000 0.479 118 L N -0.945 120.227 121.223 -0.084 0.000 2.275 118 L HA -0.154 4.186 4.340 0.001 0.000 0.215 118 L C 2.627 179.394 176.870 -0.171 0.000 1.119 118 L CA 1.205 55.932 54.840 -0.188 0.000 0.790 118 L CB -0.797 41.138 42.059 -0.206 0.000 0.919 118 L HN 0.222 nan 8.230 nan 0.000 0.443 119 S N -0.195 115.406 115.700 -0.164 0.000 2.371 119 S HA -0.190 4.281 4.470 0.001 0.000 0.221 119 S C 1.934 176.465 174.600 -0.116 0.000 1.036 119 S CA 1.126 59.255 58.200 -0.118 0.000 0.965 119 S CB 0.017 63.152 63.200 -0.108 0.000 0.845 119 S HN 0.478 nan 8.310 nan 0.000 0.475 120 E N 0.094 120.202 120.200 -0.152 0.000 2.110 120 E HA -0.141 4.210 4.350 0.001 0.000 0.193 120 E C 1.504 177.994 176.600 -0.183 0.000 0.988 120 E CA 1.676 57.986 56.400 -0.150 0.000 0.804 120 E CB -0.183 29.429 29.700 -0.147 0.000 0.745 120 E HN 0.721 nan 8.360 nan 0.000 0.458 121 T N -2.489 111.895 114.554 -0.283 0.000 3.069 121 T HA 0.096 4.447 4.350 0.001 0.000 0.252 121 T C 1.397 176.073 174.700 -0.039 0.000 1.053 121 T CA 0.333 62.297 62.100 -0.227 0.000 0.964 121 T CB 0.315 68.919 68.868 -0.440 0.000 1.005 121 T HN 0.247 nan 8.240 nan 0.000 0.532 122 E N 2.255 122.450 120.200 -0.008 0.000 2.108 122 E HA -0.208 4.142 4.350 0.001 0.000 0.203 122 E C 0.445 177.072 176.600 0.044 0.000 1.022 122 E CA 1.243 57.684 56.400 0.068 0.000 0.823 122 E CB -0.040 29.669 29.700 0.015 0.000 0.744 122 E HN 0.488 nan 8.360 nan 0.000 0.456 123 K N 0.504 120.902 120.400 -0.005 0.000 2.682 123 K HA 0.288 4.609 4.320 0.001 0.000 0.189 123 K C -0.720 175.861 176.600 -0.032 0.000 1.062 123 K CA -0.206 56.072 56.287 -0.014 0.000 0.997 123 K CB 0.916 33.410 32.500 -0.009 0.000 1.405 123 K HN 0.209 nan 8.250 nan 0.000 0.588 124 M N -2.257 117.312 119.600 -0.052 0.000 2.813 124 M HA 0.484 4.964 4.480 0.001 0.000 0.270 124 M C -0.739 175.519 176.300 -0.071 0.000 1.267 124 M CA -0.944 54.322 55.300 -0.056 0.000 0.822 124 M CB 1.695 34.258 32.600 -0.062 0.000 1.671 124 M HN 0.067 nan 8.290 nan 0.000 0.468 125 S N -0.537 115.132 115.700 -0.052 0.000 2.592 125 S HA 0.414 4.885 4.470 0.001 0.000 0.271 125 S C -2.306 172.252 174.600 -0.070 0.000 1.326 125 S CA -0.841 57.333 58.200 -0.044 0.000 1.024 125 S CB 0.488 63.676 63.200 -0.021 0.000 0.921 125 S HN 0.633 nan 8.310 nan 0.000 0.527 126 P HA -0.119 nan 4.420 nan 0.000 0.216 126 P C 1.006 178.244 177.300 -0.102 0.000 1.150 126 P CA 1.317 64.357 63.100 -0.100 0.000 0.843 126 P CB 0.014 31.715 31.700 0.002 0.000 0.787 127 E N -0.694 119.464 120.200 -0.070 0.000 2.077 127 E HA -0.164 4.186 4.350 0.001 0.000 0.193 127 E C 1.739 178.318 176.600 -0.035 0.000 0.989 127 E CA 1.224 57.589 56.400 -0.058 0.000 0.800 127 E CB -1.010 28.663 29.700 -0.045 0.000 0.746 127 E HN 0.275 nan 8.360 nan 0.000 0.452 128 D N -0.027 120.355 120.400 -0.031 0.000 2.183 128 D HA -0.038 4.603 4.640 0.001 0.000 0.203 128 D C 1.856 178.157 176.300 0.001 0.000 0.969 128 D CA 0.568 54.559 54.000 -0.015 0.000 0.842 128 D CB -0.072 40.714 40.800 -0.023 0.000 0.957 128 D HN 0.075 nan 8.370 nan 0.000 0.484 129 R N 0.668 121.154 120.500 -0.022 0.000 2.091 129 R HA -0.065 4.275 4.340 0.001 0.000 0.238 129 R C 2.252 178.635 176.300 0.138 0.000 1.136 129 R CA 1.300 57.415 56.100 0.025 0.000 0.959 129 R CB -0.217 30.053 30.300 -0.049 0.000 0.856 129 R HN 0.070 nan 8.270 nan 0.000 0.437 130 A N 1.252 124.099 122.820 0.045 0.000 1.972 130 A HA -0.158 4.162 4.320 0.001 0.000 0.219 130 A C 1.791 179.457 177.584 0.136 0.000 1.169 130 A CA 1.250 53.322 52.037 0.058 0.000 0.635 130 A CB -0.178 18.800 19.000 -0.037 0.000 0.810 130 A HN 0.072 nan 8.150 nan 0.000 0.446 131 K N -0.316 120.139 120.400 0.091 0.000 2.057 131 K HA -0.105 4.215 4.320 0.001 0.000 0.206 131 K C 2.095 178.768 176.600 0.121 0.000 1.050 131 K CA 1.440 57.776 56.287 0.083 0.000 0.935 131 K CB -0.937 31.588 32.500 0.041 0.000 0.715 131 K HN 0.595 nan 8.250 nan 0.000 0.439 132 C N 0.508 119.907 119.300 0.166 0.000 2.446 132 C HA -0.083 4.378 4.460 0.001 0.000 0.277 132 C C 2.516 177.691 174.990 0.308 0.000 1.275 132 C CA 0.040 59.187 59.018 0.214 0.000 1.727 132 C CB -1.092 26.772 27.740 0.206 0.000 2.010 132 C HN 0.400 nan 8.230 nan 0.000 0.486 133 F N 2.197 122.289 119.950 0.238 0.000 2.161 133 F HA -0.169 4.358 4.527 0.001 0.000 0.300 133 F C 2.294 178.080 175.800 -0.024 0.000 1.089 133 F CA 1.910 59.937 58.000 0.046 0.000 1.282 133 F CB -0.410 38.566 39.000 -0.039 0.000 1.010 133 F HN 0.336 nan 8.300 nan 0.000 0.485 134 E N -0.158 120.108 120.200 0.110 0.000 2.204 134 E HA -0.188 4.163 4.350 0.001 0.000 0.194 134 E C 1.709 178.262 176.600 -0.078 0.000 0.989 134 E CA 1.179 57.579 56.400 -0.001 0.000 0.824 134 E CB -0.121 29.614 29.700 0.060 0.000 0.756 134 E HN 0.461 nan 8.360 nan 0.000 0.477 135 K N 0.426 120.800 120.400 -0.044 0.000 2.367 135 K HA 0.065 4.385 4.320 0.001 0.000 0.194 135 K C 0.525 177.081 176.600 -0.073 0.000 1.027 135 K CA -0.176 56.085 56.287 -0.045 0.000 1.075 135 K CB 0.331 32.829 32.500 -0.003 0.000 0.845 135 K HN -0.079 nan 8.250 nan 0.000 0.529 136 N N 2.351 120.973 118.700 -0.130 0.000 2.482 136 N HA -0.025 4.715 4.740 0.001 0.000 0.242 136 N C 0.340 175.723 175.510 -0.211 0.000 1.100 136 N CA 0.320 53.284 53.050 -0.143 0.000 0.946 136 N CB 0.685 39.085 38.487 -0.145 0.000 1.227 136 N HN 0.085 nan 8.380 nan 0.000 0.508 137 E N 2.407 122.528 120.200 -0.132 0.000 2.110 137 E HA -0.158 4.193 4.350 0.001 0.000 0.193 137 E C 1.537 178.068 176.600 -0.115 0.000 0.988 137 E CA 0.853 57.182 56.400 -0.119 0.000 0.804 137 E CB -0.146 29.510 29.700 -0.073 0.000 0.745 137 E HN 0.698 nan 8.360 nan 0.000 0.458 138 A N 1.494 124.258 122.820 -0.094 0.000 1.883 138 A HA -0.180 4.140 4.320 0.001 0.000 0.217 138 A C 2.339 179.867 177.584 -0.093 0.000 1.186 138 A CA 1.352 53.346 52.037 -0.071 0.000 0.624 138 A CB -0.714 18.261 19.000 -0.043 0.000 0.822 138 A HN 0.172 nan 8.150 nan 0.000 0.444 139 I N -0.709 119.766 120.570 -0.159 0.000 2.252 139 I HA -0.287 3.884 4.170 0.001 0.000 0.245 139 I C 2.782 178.797 176.117 -0.169 0.000 1.102 139 I CA 1.408 62.598 61.300 -0.183 0.000 1.385 139 I CB -0.429 37.371 38.000 -0.334 0.000 1.064 139 I HN 0.455 nan 8.210 nan 0.000 0.414 140 Q N 0.568 120.214 119.800 -0.256 0.000 2.124 140 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 140 Q C 2.450 178.420 176.000 -0.051 0.000 0.977 140 Q CA 1.657 57.348 55.803 -0.188 0.000 0.850 140 Q CB -0.258 28.333 28.738 -0.245 0.000 0.901 140 Q HN 0.570 nan 8.270 nan 0.000 0.429 141 A N 1.092 123.876 122.820 -0.061 0.000 1.930 141 A HA -0.100 4.221 4.320 0.001 0.000 0.217 141 A C 2.289 179.865 177.584 -0.012 0.000 1.175 141 A CA 1.510 53.529 52.037 -0.030 0.000 0.627 141 A CB -0.695 18.283 19.000 -0.036 0.000 0.815 141 A HN 0.391 nan 8.150 nan 0.000 0.443 142 A N -0.865 121.948 122.820 -0.011 0.000 1.898 142 A HA -0.141 4.180 4.320 0.001 0.000 0.216 142 A C 2.000 179.585 177.584 0.002 0.000 1.181 142 A CA 2.034 54.069 52.037 -0.002 0.000 0.620 142 A CB -0.871 18.131 19.000 0.004 0.000 0.819 142 A HN 0.793 nan 8.150 nan 0.000 0.442 143 H N -0.055 118.985 119.070 -0.050 0.000 2.270 143 H HA -0.130 4.427 4.556 0.001 0.000 0.299 143 H C 1.645 176.948 175.328 -0.042 0.000 1.077 143 H CA 2.091 58.114 56.048 -0.040 0.000 1.294 143 H CB -0.122 29.620 29.762 -0.033 0.000 1.371 143 H HN 0.360 nan 8.280 nan 0.000 0.491 144 D N 0.251 120.697 120.400 0.077 0.000 2.123 144 D HA -0.157 4.483 4.640 0.001 0.000 0.196 144 D C 2.271 178.539 176.300 -0.055 0.000 0.992 144 D CA 1.369 55.382 54.000 0.020 0.000 0.833 144 D CB -0.762 40.066 40.800 0.047 0.000 0.954 144 D HN 0.570 nan 8.370 nan 0.000 0.455 145 A N 0.464 123.257 122.820 -0.045 0.000 1.892 145 A HA -0.182 4.138 4.320 0.001 0.000 0.218 145 A C 2.536 180.079 177.584 -0.069 0.000 1.188 145 A CA 1.626 53.635 52.037 -0.046 0.000 0.631 145 A CB -0.792 18.189 19.000 -0.032 0.000 0.822 145 A HN 0.179 nan 8.150 nan 0.000 0.447 146 V N -0.487 119.367 119.914 -0.101 0.000 2.453 146 V HA -0.137 3.984 4.120 0.001 0.000 0.247 146 V C 3.019 179.022 176.094 -0.151 0.000 1.048 146 V CA 1.609 63.839 62.300 -0.116 0.000 1.049 146 V CB -1.083 30.663 31.823 -0.128 0.000 0.672 146 V HN 0.627 nan 8.190 nan 0.000 0.457 147 A N -0.389 122.296 122.820 -0.225 0.000 1.883 147 A HA -0.303 4.018 4.320 0.001 0.000 0.217 147 A C 2.102 179.615 177.584 -0.119 0.000 1.186 147 A CA 1.921 53.828 52.037 -0.217 0.000 0.624 147 A CB -0.525 18.307 19.000 -0.280 0.000 0.822 147 A HN 0.625 nan 8.150 nan 0.000 0.444 148 Q N -0.609 119.138 119.800 -0.087 0.000 2.500 148 Q HA -0.126 4.215 4.340 0.001 0.000 0.213 148 Q C 1.506 177.475 176.000 -0.051 0.000 0.974 148 Q CA 1.076 56.845 55.803 -0.056 0.000 0.918 148 Q CB -0.081 28.633 28.738 -0.040 0.000 0.980 148 Q HN 0.763 nan 8.270 nan 0.000 0.505 149 E N 0.234 120.398 120.200 -0.060 0.000 2.299 149 E HA 0.006 4.356 4.350 0.001 0.000 0.193 149 E C 0.659 177.230 176.600 -0.049 0.000 0.998 149 E CA 0.014 56.385 56.400 -0.048 0.000 0.851 149 E CB 0.185 29.857 29.700 -0.047 0.000 0.795 149 E HN 0.245 nan 8.360 nan 0.000 0.492 150 G N 2.089 110.852 108.800 -0.063 0.000 2.298 150 G HA2 -0.132 3.829 3.960 0.001 0.000 0.263 150 G HA3 -0.132 3.829 3.960 0.001 0.000 0.263 150 G C 0.672 175.544 174.900 -0.047 0.000 1.229 150 G CA -0.201 44.862 45.100 -0.061 0.000 0.976 150 G HN 0.218 nan 8.290 nan 0.000 0.459 151 Q N 1.115 120.892 119.800 -0.038 0.000 2.291 151 Q HA -0.058 4.282 4.340 0.001 0.000 0.205 151 Q C 0.947 176.929 176.000 -0.029 0.000 0.970 151 Q CA 0.483 56.269 55.803 -0.030 0.000 0.876 151 Q CB -0.346 28.377 28.738 -0.025 0.000 0.935 151 Q HN 0.487 nan 8.270 nan 0.000 0.455 152 C N -0.155 119.123 119.300 -0.036 0.000 2.365 152 C HA 0.680 5.140 4.460 0.001 0.000 0.374 152 C C 0.889 175.858 174.990 -0.036 0.000 1.318 152 C CA -0.583 58.414 59.018 -0.034 0.000 2.239 152 C CB 1.581 29.297 27.740 -0.040 0.000 2.144 152 C HN 0.600 nan 8.230 nan 0.000 0.581 153 R N -1.385 119.098 120.500 -0.029 0.000 4.553 153 R HA 0.413 4.754 4.340 0.001 0.000 0.091 153 R C -1.110 175.183 176.300 -0.011 0.000 0.590 153 R CA 0.402 56.488 56.100 -0.024 0.000 0.554 153 R CB -0.627 29.663 30.300 -0.017 0.000 0.733 153 R HN 0.731 nan 8.270 nan 0.000 0.352 154 V N 1.783 121.698 119.914 0.001 0.000 3.584 154 V HA -0.145 3.975 4.120 0.001 0.000 0.512 154 V C -1.446 174.668 176.094 0.032 0.000 0.682 154 V CA 1.602 63.912 62.300 0.017 0.000 2.064 154 V CB -0.234 31.603 31.823 0.024 0.000 2.486 154 V HN 0.790 nan 8.190 nan 0.000 0.511 155 D N 2.546 122.967 120.400 0.035 0.000 2.364 155 D HA 0.551 5.191 4.640 0.001 0.000 0.251 155 D C 0.207 176.531 176.300 0.039 0.000 1.282 155 D CA -0.077 53.950 54.000 0.045 0.000 0.927 155 D CB 0.975 41.794 40.800 0.032 0.000 1.267 155 D HN 0.661 nan 8.370 nan 0.000 0.531 156 D N 1.785 122.215 120.400 0.050 0.000 2.340 156 D HA 0.038 4.678 4.640 0.001 0.000 0.220 156 D C 0.339 176.646 176.300 0.011 0.000 1.039 156 D CA -0.233 53.783 54.000 0.027 0.000 0.866 156 D CB 0.196 41.012 40.800 0.026 0.000 0.913 156 D HN 0.111 nan 8.370 nan 0.000 0.523 157 K N -0.484 119.931 120.400 0.025 0.000 3.230 157 K HA -0.131 4.189 4.320 0.001 0.000 0.285 157 K C -0.510 176.077 176.600 -0.022 0.000 1.196 157 K CA 0.177 56.472 56.287 0.013 0.000 0.838 157 K CB -2.313 30.189 32.500 0.004 0.000 1.262 157 K HN 0.258 nan 8.250 nan 0.000 0.492 158 V N 1.897 121.779 119.914 -0.053 0.000 2.529 158 V HA -0.043 4.077 4.120 0.001 0.000 0.292 158 V C 1.402 177.358 176.094 -0.229 0.000 1.028 158 V CA -0.019 62.137 62.300 -0.240 0.000 1.074 158 V CB 0.827 32.336 31.823 -0.524 0.000 0.958 158 V HN 0.255 nan 8.190 nan 0.000 0.481 159 N N 5.068 123.655 118.700 -0.188 0.000 3.117 159 N HA 0.046 4.787 4.740 0.001 0.000 0.323 159 N C -0.396 175.132 175.510 0.031 0.000 1.245 159 N CA 0.029 53.057 53.050 -0.037 0.000 1.191 159 N CB -0.611 37.891 38.487 0.024 0.000 1.451 159 N HN 0.442 nan 8.380 nan 0.000 0.555 160 F N 0.995 120.997 119.950 0.087 0.000 2.518 160 F HA 0.132 4.659 4.527 0.001 0.000 0.359 160 F C 1.306 177.201 175.800 0.158 0.000 1.118 160 F CA 0.318 58.389 58.000 0.119 0.000 1.287 160 F CB 0.478 39.517 39.000 0.065 0.000 1.132 160 F HN 0.257 nan 8.300 nan 0.000 0.587 161 H N 2.908 122.182 119.070 0.339 0.000 2.538 161 H HA 0.250 4.806 4.556 0.001 0.000 0.353 161 H C -1.323 174.211 175.328 0.343 0.000 1.109 161 H CA -0.764 55.442 56.048 0.263 0.000 1.192 161 H CB 2.013 31.892 29.762 0.195 0.000 1.555 161 H HN 0.382 nan 8.280 nan 0.000 0.518 162 F N 4.759 124.791 119.950 0.138 0.000 2.325 162 F HA 0.367 4.894 4.527 0.001 0.000 0.369 162 F C -0.623 175.223 175.800 0.076 0.000 1.095 162 F CA -0.955 57.099 58.000 0.090 0.000 1.082 162 F CB 0.024 39.037 39.000 0.022 0.000 1.289 162 F HN 0.337 nan 8.300 nan 0.000 0.462 163 I N 6.998 127.468 120.570 -0.167 0.000 2.321 163 I HA 0.227 4.397 4.170 0.001 0.000 0.291 163 I C -0.693 175.152 176.117 -0.453 0.000 0.998 163 I CA -1.070 60.059 61.300 -0.284 0.000 1.227 163 I CB 1.452 39.273 38.000 -0.298 0.000 1.368 163 I HN 0.364 nan 8.210 nan 0.000 0.466 164 L N 7.643 128.628 121.223 -0.397 0.000 2.292 164 L HA 0.501 4.842 4.340 0.001 0.000 0.284 164 L C -1.378 175.268 176.870 -0.373 0.000 1.065 164 L CA 0.445 55.121 54.840 -0.273 0.000 0.806 164 L CB 0.451 42.461 42.059 -0.080 0.000 1.175 164 L HN 0.287 nan 8.230 nan 0.000 0.431 165 F N 5.459 125.417 119.950 0.014 0.000 2.445 165 F HA 0.509 5.036 4.527 0.001 0.000 0.348 165 F C -0.067 175.777 175.800 0.073 0.000 1.125 165 F CA -0.539 57.494 58.000 0.055 0.000 0.983 165 F CB 1.195 40.200 39.000 0.008 0.000 1.198 165 F HN 0.724 nan 8.300 nan 0.000 0.436 166 N N 1.128 119.979 118.700 0.252 0.000 2.853 166 N HA 0.288 5.028 4.740 0.001 0.000 0.258 166 N C -1.851 173.791 175.510 0.220 0.000 1.444 166 N CA -1.018 52.148 53.050 0.193 0.000 0.837 166 N CB 0.948 39.511 38.487 0.127 0.000 1.489 166 N HN 0.308 nan 8.380 nan 0.000 0.529 167 N N -0.308 118.492 118.700 0.167 0.000 2.426 167 N HA 0.537 5.278 4.740 0.001 0.000 0.275 167 N C -1.562 174.063 175.510 0.193 0.000 1.019 167 N CA -0.161 52.999 53.050 0.183 0.000 0.941 167 N CB 0.992 39.550 38.487 0.118 0.000 1.123 167 N HN 0.398 nan 8.380 nan 0.000 0.486 168 V N 2.236 122.329 119.914 0.299 0.000 2.932 168 V HA 0.149 4.269 4.120 0.001 0.000 0.307 168 V C -0.119 176.163 176.094 0.314 0.000 1.147 168 V CA -0.791 61.648 62.300 0.231 0.000 0.951 168 V CB 1.809 33.686 31.823 0.090 0.000 1.031 168 V HN 0.810 nan 8.190 nan 0.000 0.426 169 D N 3.092 123.613 120.400 0.202 0.000 2.701 169 D HA -0.161 4.480 4.640 0.001 0.000 0.235 169 D C 1.254 177.759 176.300 0.343 0.000 1.155 169 D CA 2.156 56.284 54.000 0.213 0.000 0.649 169 D CB -0.995 39.908 40.800 0.172 0.000 1.050 169 D HN 1.821 nan 8.370 nan 0.000 0.425 170 G N -0.616 108.336 108.800 0.253 0.000 2.175 170 G HA2 -0.335 3.625 3.960 0.001 0.000 0.265 170 G HA3 -0.335 3.625 3.960 0.001 0.000 0.265 170 G C 0.148 175.090 174.900 0.070 0.000 0.979 170 G CA 0.790 45.995 45.100 0.175 0.000 0.663 170 G HN 0.754 nan 8.290 nan 0.000 0.533 171 H N -1.434 117.679 119.070 0.071 0.000 2.797 171 H HA 0.647 5.203 4.556 0.001 0.000 0.372 171 H C -0.114 175.204 175.328 -0.017 0.000 1.168 171 H CA -1.043 54.979 56.048 -0.043 0.000 1.163 171 H CB 1.505 31.125 29.762 -0.236 0.000 1.778 171 H HN 0.137 nan 8.280 nan 0.000 0.551 172 L N 3.358 124.600 121.223 0.032 0.000 2.278 172 L HA 0.309 4.650 4.340 0.001 0.000 0.287 172 L C -1.276 175.652 176.870 0.096 0.000 1.072 172 L CA -0.129 54.784 54.840 0.121 0.000 0.819 172 L CB -0.772 41.362 42.059 0.124 0.000 1.176 172 L HN 0.627 nan 8.230 nan 0.000 0.435 173 Y N 3.356 123.786 120.300 0.218 0.000 2.420 173 Y HA 0.361 4.911 4.550 0.001 0.000 0.334 173 Y C 0.331 176.326 175.900 0.158 0.000 1.094 173 Y CA -0.454 57.741 58.100 0.159 0.000 1.126 173 Y CB 1.552 40.041 38.460 0.048 0.000 1.217 173 Y HN 0.547 nan 8.280 nan 0.000 0.462 174 E N 3.294 123.651 120.200 0.262 0.000 2.129 174 E HA 0.478 4.829 4.350 0.001 0.000 0.268 174 E C -2.059 174.491 176.600 -0.084 0.000 0.900 174 E CA -0.730 55.626 56.400 -0.073 0.000 0.755 174 E CB 0.766 30.540 29.700 0.123 0.000 1.117 174 E HN 0.502 nan 8.360 nan 0.000 0.410 175 L N 4.258 125.391 121.223 -0.150 0.000 2.333 175 L HA 0.403 4.744 4.340 0.001 0.000 0.280 175 L C -0.742 176.165 176.870 0.062 0.000 1.004 175 L CA -0.515 54.301 54.840 -0.039 0.000 0.820 175 L CB 1.764 43.741 42.059 -0.137 0.000 1.247 175 L HN 0.480 nan 8.230 nan 0.000 0.416 176 D N 1.586 122.145 120.400 0.265 0.000 2.386 176 D HA 0.312 4.953 4.640 0.001 0.000 0.247 176 D C 1.089 177.587 176.300 0.330 0.000 1.336 176 D CA -0.351 53.802 54.000 0.254 0.000 0.976 176 D CB 1.822 42.759 40.800 0.228 0.000 1.257 176 D HN 0.578 nan 8.370 nan 0.000 0.570 177 G N 2.807 111.723 108.800 0.193 0.000 2.564 177 G HA2 -0.236 3.725 3.960 0.001 0.000 0.216 177 G HA3 -0.236 3.725 3.960 0.001 0.000 0.216 177 G C 1.343 176.229 174.900 -0.023 0.000 1.124 177 G CA 0.362 45.433 45.100 -0.048 0.000 0.764 177 G HN 0.347 nan 8.290 nan 0.000 0.550 178 R N -0.966 119.572 120.500 0.064 0.000 2.210 178 R HA 0.233 4.574 4.340 0.001 0.000 0.203 178 R C 0.800 177.183 176.300 0.137 0.000 1.010 178 R CA 0.143 56.276 56.100 0.055 0.000 1.008 178 R CB -0.079 30.225 30.300 0.007 0.000 0.923 178 R HN 0.306 nan 8.270 nan 0.000 0.469 179 M N 1.378 121.105 119.600 0.213 0.000 2.288 179 M HA 0.188 4.669 4.480 0.001 0.000 0.334 179 M C -1.339 175.071 176.300 0.183 0.000 1.150 179 M CA -2.624 52.794 55.300 0.197 0.000 1.118 179 M CB 0.601 33.325 32.600 0.207 0.000 1.501 179 M HN -0.225 nan 8.290 nan 0.000 0.462 180 P HA -0.015 nan 4.420 nan 0.000 0.223 180 P C -0.379 176.671 177.300 -0.416 0.000 1.151 180 P CA 1.313 64.318 63.100 -0.159 0.000 0.787 180 P CB 0.325 31.931 31.700 -0.156 0.000 0.788 181 F N -1.758 118.181 119.950 -0.018 0.000 2.686 181 F HA 0.463 4.990 4.527 0.001 0.000 0.311 181 F C -2.484 172.939 175.800 -0.628 0.000 1.128 181 F CA -2.667 55.131 58.000 -0.337 0.000 0.946 181 F CB 1.102 39.978 39.000 -0.206 0.000 1.336 181 F HN -0.425 nan 8.300 nan 0.000 0.457 182 P HA 0.286 nan 4.420 nan 0.000 0.274 182 P C -1.305 175.907 177.300 -0.146 0.000 1.246 182 P CA -0.293 62.483 63.100 -0.540 0.000 0.795 182 P CB 0.871 32.252 31.700 -0.532 0.000 1.006 183 V N 2.351 122.235 119.914 -0.051 0.000 2.495 183 V HA 0.315 4.435 4.120 0.001 0.000 0.298 183 V C 0.078 176.060 176.094 -0.187 0.000 1.031 183 V CA -0.637 61.593 62.300 -0.118 0.000 0.871 183 V CB 1.557 33.290 31.823 -0.150 0.000 0.988 183 V HN 0.512 nan 8.190 nan 0.000 0.432 184 N N 2.892 121.413 118.700 -0.298 0.000 2.414 184 N HA 0.224 4.965 4.740 0.001 0.000 0.256 184 N C 0.294 175.543 175.510 -0.435 0.000 1.029 184 N CA -0.232 52.530 53.050 -0.480 0.000 0.948 184 N CB 0.692 38.947 38.487 -0.386 0.000 1.102 184 N HN 0.667 nan 8.380 nan 0.000 0.496 185 H N 2.431 121.420 119.070 -0.136 0.000 2.517 185 H HA 0.236 4.792 4.556 0.001 0.000 0.282 185 H C 1.060 176.360 175.328 -0.048 0.000 1.023 185 H CA 0.521 56.551 56.048 -0.031 0.000 1.169 185 H CB 0.324 30.120 29.762 0.057 0.000 1.454 185 H HN 0.821 nan 8.280 nan 0.000 0.556 186 G N 0.414 109.212 108.800 -0.002 0.000 2.566 186 G HA2 -0.052 3.909 3.960 0.001 0.000 0.599 186 G HA3 -0.052 3.909 3.960 0.001 0.000 0.599 186 G C -0.468 174.344 174.900 -0.147 0.000 1.292 186 G CA -0.563 44.540 45.100 0.005 0.000 0.922 186 G HN 0.467 nan 8.290 nan 0.000 0.514 187 A N -0.354 122.274 122.820 -0.319 0.000 2.511 187 A HA 0.705 5.026 4.320 0.001 0.000 0.242 187 A C 0.867 178.306 177.584 -0.241 0.000 1.069 187 A CA 1.652 53.379 52.037 -0.516 0.000 0.763 187 A CB 0.545 19.331 19.000 -0.357 0.000 1.001 187 A HN 2.393 nan 8.150 nan 0.000 0.498 188 S N 0.795 116.373 115.700 -0.202 0.000 2.537 188 S HA 0.573 5.044 4.470 0.001 0.000 0.270 188 S C -0.517 174.056 174.600 -0.044 0.000 1.142 188 S CA -0.038 58.115 58.200 -0.079 0.000 0.870 188 S CB 1.563 64.749 63.200 -0.022 0.000 1.112 188 S HN 1.422 nan 8.310 nan 0.000 0.466 189 S N 1.329 117.016 115.700 -0.021 0.000 2.578 189 S HA 0.335 4.805 4.470 0.001 0.000 0.283 189 S C 0.861 175.474 174.600 0.021 0.000 1.195 189 S CA -0.348 57.852 58.200 -0.001 0.000 1.050 189 S CB 1.308 64.505 63.200 -0.005 0.000 1.012 189 S HN 0.860 nan 8.310 nan 0.000 0.511 190 E N 1.832 122.051 120.200 0.032 0.000 2.515 190 E HA -0.125 4.226 4.350 0.001 0.000 0.201 190 E C 0.295 176.921 176.600 0.044 0.000 1.071 190 E CA 0.779 57.207 56.400 0.046 0.000 0.880 190 E CB 0.122 29.852 29.700 0.049 0.000 0.828 190 E HN 0.696 nan 8.360 nan 0.000 0.540 191 D N -0.747 119.671 120.400 0.031 0.000 2.367 191 D HA -0.012 4.628 4.640 0.001 0.000 0.207 191 D C 0.767 177.079 176.300 0.020 0.000 1.034 191 D CA 0.970 54.986 54.000 0.027 0.000 0.861 191 D CB 0.554 41.365 40.800 0.019 0.000 0.943 191 D HN 0.189 nan 8.370 nan 0.000 0.515 192 T N -2.194 112.369 114.554 0.016 0.000 3.288 192 T HA 0.174 4.525 4.350 0.001 0.000 0.293 192 T C 1.623 176.328 174.700 0.008 0.000 1.008 192 T CA -0.362 61.742 62.100 0.006 0.000 0.929 192 T CB -0.350 68.514 68.868 -0.006 0.000 1.152 192 T HN 0.042 nan 8.240 nan 0.000 0.517 193 L N 0.886 122.124 121.223 0.025 0.000 1.990 193 L HA 0.015 4.355 4.340 0.001 0.000 0.213 193 L C 2.294 179.176 176.870 0.020 0.000 1.072 193 L CA 1.597 56.459 54.840 0.036 0.000 0.755 193 L CB -0.348 41.747 42.059 0.061 0.000 0.889 193 L HN 0.335 nan 8.230 nan 0.000 0.432 194 L N -0.165 121.072 121.223 0.023 0.000 2.012 194 L HA -0.305 4.035 4.340 0.001 0.000 0.210 194 L C 2.734 179.588 176.870 -0.026 0.000 1.073 194 L CA 1.875 56.721 54.840 0.009 0.000 0.748 194 L CB -0.462 41.611 42.059 0.023 0.000 0.891 194 L HN 0.340 nan 8.230 nan 0.000 0.431 195 K N -0.103 120.283 120.400 -0.024 0.000 2.002 195 K HA -0.204 4.116 4.320 0.001 0.000 0.209 195 K C 1.741 178.299 176.600 -0.070 0.000 1.048 195 K CA 1.907 58.169 56.287 -0.041 0.000 0.930 195 K CB -0.031 32.452 32.500 -0.028 0.000 0.714 195 K HN 0.220 nan 8.250 nan 0.000 0.438 196 D N 0.424 120.788 120.400 -0.061 0.000 2.104 196 D HA -0.165 4.475 4.640 0.001 0.000 0.194 196 D C 1.810 178.018 176.300 -0.154 0.000 0.994 196 D CA 1.522 55.473 54.000 -0.081 0.000 0.830 196 D CB -0.336 40.438 40.800 -0.043 0.000 0.959 196 D HN 0.389 nan 8.370 nan 0.000 0.452 197 A N 1.018 123.744 122.820 -0.157 0.000 1.898 197 A HA -0.008 4.313 4.320 0.001 0.000 0.216 197 A C 2.321 179.629 177.584 -0.460 0.000 1.181 197 A CA 2.167 54.006 52.037 -0.330 0.000 0.620 197 A CB -0.718 18.192 19.000 -0.149 0.000 0.819 197 A HN 0.235 nan 8.150 nan 0.000 0.442 198 A N -0.144 122.522 122.820 -0.257 0.000 1.933 198 A HA -0.178 4.143 4.320 0.001 0.000 0.218 198 A C 2.141 179.580 177.584 -0.242 0.000 1.175 198 A CA 1.966 53.869 52.037 -0.224 0.000 0.628 198 A CB -0.471 18.457 19.000 -0.120 0.000 0.814 198 A HN 0.546 nan 8.150 nan 0.000 0.444 199 K N -0.072 120.201 120.400 -0.210 0.000 2.032 199 K HA -0.135 4.186 4.320 0.001 0.000 0.209 199 K C 1.817 178.283 176.600 -0.223 0.000 1.048 199 K CA 1.925 58.106 56.287 -0.177 0.000 0.927 199 K CB -0.318 32.101 32.500 -0.134 0.000 0.712 199 K HN 0.271 nan 8.250 nan 0.000 0.441 200 V N 0.894 120.603 119.914 -0.342 0.000 2.427 200 V HA -0.293 3.827 4.120 0.001 0.000 0.248 200 V C 2.596 178.507 176.094 -0.304 0.000 1.051 200 V CA 1.601 63.678 62.300 -0.372 0.000 1.048 200 V CB -0.558 30.873 31.823 -0.653 0.000 0.666 200 V HN 0.487 nan 8.190 nan 0.000 0.456 201 C N -0.172 118.830 119.300 -0.497 0.000 2.413 201 C HA -0.147 4.314 4.460 0.001 0.000 0.276 201 C C 2.965 177.815 174.990 -0.233 0.000 1.236 201 C CA 1.024 59.827 59.018 -0.359 0.000 1.735 201 C CB -1.097 26.413 27.740 -0.383 0.000 2.031 201 C HN 0.504 nan 8.230 nan 0.000 0.474 202 R N 1.067 121.436 120.500 -0.217 0.000 2.070 202 R HA -0.162 4.178 4.340 0.001 0.000 0.232 202 R C 2.281 178.497 176.300 -0.141 0.000 1.138 202 R CA 1.953 57.941 56.100 -0.187 0.000 0.936 202 R CB -0.669 29.545 30.300 -0.144 0.000 0.839 202 R HN 0.772 nan 8.270 nan 0.000 0.429 203 E N 0.200 120.338 120.200 -0.103 0.000 2.130 203 E HA -0.244 4.106 4.350 0.001 0.000 0.196 203 E C 1.870 178.442 176.600 -0.047 0.000 0.998 203 E CA 1.262 57.617 56.400 -0.075 0.000 0.806 203 E CB -0.570 29.087 29.700 -0.072 0.000 0.738 203 E HN 0.356 nan 8.360 nan 0.000 0.459 204 F N 1.464 121.312 119.950 -0.170 0.000 2.075 204 F HA -0.190 4.337 4.527 0.001 0.000 0.297 204 F C 2.768 178.378 175.800 -0.316 0.000 1.113 204 F CA 1.869 59.777 58.000 -0.154 0.000 1.218 204 F CB -0.065 38.841 39.000 -0.157 0.000 0.984 204 F HN 0.068 nan 8.300 nan 0.000 0.472 205 T N -1.069 113.325 114.554 -0.267 0.000 3.043 205 T HA -0.067 4.283 4.350 0.001 0.000 0.263 205 T C 1.551 176.135 174.700 -0.193 0.000 1.094 205 T CA 1.010 62.766 62.100 -0.573 0.000 1.127 205 T CB -0.244 68.085 68.868 -0.898 0.000 0.905 205 T HN 0.328 nan 8.240 nan 0.000 0.490 206 E N 0.237 120.355 120.200 -0.138 0.000 2.358 206 E HA 0.035 4.386 4.350 0.001 0.000 0.195 206 E C 2.411 179.001 176.600 -0.016 0.000 1.010 206 E CA 0.305 56.664 56.400 -0.069 0.000 0.856 206 E CB 0.129 29.784 29.700 -0.075 0.000 0.795 206 E HN 0.432 nan 8.360 nan 0.000 0.504 207 R N 0.957 121.453 120.500 -0.007 0.000 2.092 207 R HA -0.055 4.285 4.340 0.001 0.000 0.231 207 R C 0.462 176.782 176.300 0.033 0.000 1.119 207 R CA 0.710 56.804 56.100 -0.010 0.000 0.970 207 R CB 0.031 30.300 30.300 -0.052 0.000 0.864 207 R HN -0.056 nan 8.270 nan 0.000 0.440 208 E N 1.883 122.160 120.200 0.129 0.000 1.775 208 E HA -0.008 4.342 4.350 0.001 0.000 0.266 208 E C 0.273 176.952 176.600 0.133 0.000 1.191 208 E CA 0.178 56.678 56.400 0.167 0.000 1.048 208 E CB 0.280 30.187 29.700 0.344 0.000 1.081 208 E HN 0.181 nan 8.360 nan 0.000 0.434 209 Q N 0.497 120.340 119.800 0.071 0.000 2.522 209 Q HA -0.119 4.222 4.340 0.001 0.000 0.216 209 Q C 1.103 177.148 176.000 0.074 0.000 0.986 209 Q CA 1.169 57.008 55.803 0.060 0.000 0.901 209 Q CB 0.238 28.994 28.738 0.030 0.000 0.954 209 Q HN 0.479 nan 8.270 nan 0.000 0.502 210 G N -0.048 108.804 108.800 0.087 0.000 3.274 210 G HA2 0.003 3.964 3.960 0.001 0.000 0.250 210 G HA3 0.003 3.964 3.960 0.001 0.000 0.250 210 G C -0.141 174.826 174.900 0.112 0.000 1.024 210 G CA -0.333 44.816 45.100 0.083 0.000 0.840 210 G HN 0.052 nan 8.290 nan 0.000 0.522 211 E N 1.358 121.655 120.200 0.163 0.000 2.217 211 E HA 0.312 4.663 4.350 0.001 0.000 0.279 211 E C 1.121 177.913 176.600 0.319 0.000 1.068 211 E CA -0.197 56.326 56.400 0.205 0.000 0.882 211 E CB 1.343 31.197 29.700 0.257 0.000 1.039 211 E HN 0.141 nan 8.360 nan 0.000 0.418 212 V N 2.012 122.076 119.914 0.250 0.000 3.528 212 V HA 0.399 4.520 4.120 0.001 0.000 0.294 212 V C 0.402 176.619 176.094 0.205 0.000 1.404 212 V CA -0.308 62.150 62.300 0.262 0.000 1.065 212 V CB -0.134 31.770 31.823 0.135 0.000 0.904 212 V HN 0.361 nan 8.190 nan 0.000 0.435 213 R N 2.277 122.936 120.500 0.265 0.000 2.233 213 R HA 0.690 5.030 4.340 0.001 0.000 0.334 213 R C -1.088 175.522 176.300 0.517 0.000 1.037 213 R CA -0.223 56.034 56.100 0.262 0.000 0.920 213 R CB 0.832 31.250 30.300 0.197 0.000 1.137 213 R HN 0.639 nan 8.270 nan 0.000 0.492 214 F N -1.524 118.642 119.950 0.359 0.000 2.708 214 F HA 0.585 5.112 4.527 0.001 0.000 0.309 214 F C -1.268 174.681 175.800 0.249 0.000 1.120 214 F CA -0.943 57.311 58.000 0.424 0.000 0.978 214 F CB 1.630 40.952 39.000 0.536 0.000 1.283 214 F HN 0.200 nan 8.300 nan 0.000 0.439 215 S N 1.526 117.479 115.700 0.421 0.000 2.536 215 S HA 0.912 5.382 4.470 0.001 0.000 0.271 215 S C -1.480 173.301 174.600 0.302 0.000 1.134 215 S CA 0.004 58.349 58.200 0.242 0.000 0.897 215 S CB 1.532 64.780 63.200 0.080 0.000 1.094 215 S HN 1.620 nan 8.310 nan 0.000 0.473 216 A N 2.632 125.600 122.820 0.247 0.000 2.386 216 A HA 0.913 5.234 4.320 0.001 0.000 0.311 216 A C -0.927 176.776 177.584 0.198 0.000 1.068 216 A CA -0.709 51.460 52.037 0.220 0.000 0.743 216 A CB 1.742 20.853 19.000 0.185 0.000 1.258 216 A HN 1.134 nan 8.150 nan 0.000 0.429 217 V N 0.484 120.530 119.914 0.221 0.000 3.078 217 V HA 0.909 5.030 4.120 0.001 0.000 0.311 217 V C -0.501 175.765 176.094 0.286 0.000 1.138 217 V CA 0.100 62.554 62.300 0.256 0.000 1.007 217 V CB 2.097 34.094 31.823 0.291 0.000 1.045 217 V HN 1.900 nan 8.190 nan 0.000 0.432 218 A N 4.784 127.791 122.820 0.311 0.000 2.435 218 A HA 0.795 5.115 4.320 0.001 0.000 0.304 218 A C -1.364 176.352 177.584 0.220 0.000 1.064 218 A CA -0.623 51.567 52.037 0.255 0.000 0.727 218 A CB 1.719 20.815 19.000 0.161 0.000 1.284 218 A HN 0.962 nan 8.150 nan 0.000 0.415 219 L N 2.054 123.330 121.223 0.088 0.000 2.261 219 L HA 0.455 4.795 4.340 0.001 0.000 0.289 219 L C -1.008 175.950 176.870 0.147 0.000 1.059 219 L CA -0.195 54.546 54.840 -0.165 0.000 0.816 219 L CB 0.212 42.087 42.059 -0.306 0.000 1.191 219 L HN 0.824 nan 8.230 nan 0.000 0.431 220 C N 2.971 122.367 119.300 0.159 0.000 2.779 220 C HA 0.394 4.855 4.460 0.001 0.000 0.314 220 C C -0.009 174.903 174.990 -0.131 0.000 1.231 220 C CA -1.051 58.055 59.018 0.147 0.000 1.652 220 C CB 1.973 29.730 27.740 0.030 0.000 2.198 220 C HN 0.616 nan 8.230 nan 0.000 0.483 221 K N 1.774 121.803 120.400 -0.619 0.000 2.206 221 K HA 0.558 4.878 4.320 0.001 0.000 0.268 221 K C 0.253 176.567 176.600 -0.476 0.000 1.111 221 K CA 0.056 55.728 56.287 -1.025 0.000 0.955 221 K CB -0.197 31.483 32.500 -1.366 0.000 1.406 221 K HN 0.799 nan 8.250 nan 0.000 0.427 222 A N 3.239 125.863 122.820 -0.327 0.000 2.547 222 A HA 0.391 4.712 4.320 0.001 0.000 0.233 222 A C 0.502 177.976 177.584 -0.182 0.000 1.067 222 A CA 0.367 52.291 52.037 -0.189 0.000 0.763 222 A CB -0.170 18.753 19.000 -0.129 0.000 1.007 222 A HN 0.931 nan 8.150 nan 0.000 0.506 223 A N 0.000 122.747 122.820 -0.122 0.000 2.254 223 A HA 0.000 4.320 4.320 0.001 0.000 0.244 223 A CA 0.000 51.976 52.037 -0.102 0.000 0.836 223 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486