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 2zd9_1_D DATA FIRST_RESID 7 DATA SEQUENCE LRIYAPLNAV LAAPGLLAVA ALTIPDMSGR SRLALAALLA VIWGAYLLQL DATA SEQUENCE AATLLKRRAG VVRDRTPKIA IDVLAVLVPL AAFLLDGSPD WSLYCAVWLL DATA SEQUENCE KPLRDSTFFP VLGRVLANEA RNLIGVTTLF GVVLFAVALA AYVIERDIQP DATA SEQUENCE EKFGSIPQAM WWAVVTLSTT GYGDTIPQSF AGRVLAGAVM MSGIGIFGLW DATA SEQUENCE AGILATGFYQ EVRRGDFVRN WQLVA 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.871 176.870 0.002 0.000 1.165 7 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 7 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 8 R N 0.329 120.831 120.500 0.002 0.000 2.835 8 R HA 0.781 5.121 4.340 0.000 0.000 0.290 8 R C 0.527 176.830 176.300 0.005 0.000 1.410 8 R CA 0.463 56.566 56.100 0.005 0.000 1.590 8 R CB -0.650 29.655 30.300 0.007 0.000 1.288 8 R HN 0.805 nan 8.270 nan 0.000 0.637 9 I N -0.938 119.634 120.570 0.003 0.000 3.339 9 I HA 0.191 4.361 4.170 0.000 0.000 0.285 9 I C 2.013 178.130 176.117 -0.000 0.000 1.201 9 I CA 1.180 62.480 61.300 0.000 0.000 1.434 9 I CB 0.812 38.810 38.000 -0.002 0.000 1.152 9 I HN 0.514 nan 8.210 nan 0.000 0.443 10 Y N 0.413 120.714 120.300 0.001 0.000 2.612 10 Y HA 0.753 5.303 4.550 0.000 0.000 0.250 10 Y C 1.874 177.778 175.900 0.006 0.000 1.175 10 Y CA 0.180 58.281 58.100 0.001 0.000 1.205 10 Y CB -0.378 38.081 38.460 -0.001 0.000 1.201 10 Y HN 0.162 nan 8.280 nan 0.000 0.532 11 A N 0.607 123.433 122.820 0.010 0.000 1.920 11 A HA 0.251 4.571 4.320 0.000 0.000 0.209 11 A C -0.880 176.718 177.584 0.024 0.000 1.229 11 A CA 0.857 52.905 52.037 0.017 0.000 0.671 11 A CB -0.887 18.124 19.000 0.018 0.000 0.886 11 A HN 0.349 nan 8.150 nan 0.000 0.461 12 P HA 0.377 nan 4.420 nan 0.000 0.205 12 P C 0.453 177.769 177.300 0.027 0.000 1.858 12 P CA -0.245 62.875 63.100 0.033 0.000 0.998 12 P CB 0.232 31.954 31.700 0.038 0.000 1.875 13 L N -0.023 121.213 121.223 0.021 0.000 2.042 13 L HA -0.209 4.131 4.340 0.000 0.000 0.210 13 L C 2.386 179.269 176.870 0.021 0.000 1.076 13 L CA 1.591 56.438 54.840 0.011 0.000 0.749 13 L CB -0.742 41.321 42.059 0.005 0.000 0.893 13 L HN 0.280 nan 8.230 nan 0.000 0.432 14 N N -0.525 118.204 118.700 0.050 0.000 2.244 14 N HA -0.141 4.599 4.740 0.000 0.000 0.183 14 N C 1.772 177.355 175.510 0.122 0.000 1.016 14 N CA 0.928 54.041 53.050 0.105 0.000 0.866 14 N CB 0.115 38.654 38.487 0.087 0.000 0.980 14 N HN 0.328 nan 8.380 nan 0.000 0.430 15 A N 0.240 123.105 122.820 0.074 0.000 2.021 15 A HA 0.040 4.360 4.320 0.000 0.000 0.216 15 A C 2.227 179.845 177.584 0.056 0.000 1.163 15 A CA 0.373 52.453 52.037 0.072 0.000 0.676 15 A CB -0.258 18.779 19.000 0.063 0.000 0.818 15 A HN 0.129 nan 8.150 nan 0.000 0.453 16 V N 0.428 120.359 119.914 0.029 0.000 2.392 16 V HA -0.282 3.838 4.120 0.000 0.000 0.249 16 V C 2.504 178.588 176.094 -0.018 0.000 1.059 16 V CA 2.023 64.327 62.300 0.005 0.000 1.051 16 V CB -0.843 30.975 31.823 -0.010 0.000 0.658 16 V HN 0.584 nan 8.190 nan 0.000 0.455 17 L N 0.163 121.352 121.223 -0.056 0.000 2.131 17 L HA -0.124 4.216 4.340 0.000 0.000 0.210 17 L C 2.662 179.461 176.870 -0.118 0.000 1.092 17 L CA 1.429 56.166 54.840 -0.171 0.000 0.759 17 L CB -0.752 41.049 42.059 -0.429 0.000 0.903 17 L HN 0.346 nan 8.230 nan 0.000 0.435 18 A N -0.006 122.832 122.820 0.031 0.000 2.015 18 A HA -0.084 4.236 4.320 0.000 0.000 0.219 18 A C 2.563 180.228 177.584 0.135 0.000 1.163 18 A CA 1.389 53.500 52.037 0.123 0.000 0.646 18 A CB -0.549 18.563 19.000 0.185 0.000 0.806 18 A HN 0.375 nan 8.150 nan 0.000 0.448 19 A N 0.771 123.639 122.820 0.079 0.000 1.859 19 A HA -0.104 4.216 4.320 0.000 0.000 0.217 19 A C 0.268 177.899 177.584 0.078 0.000 1.198 19 A CA 2.040 54.121 52.037 0.073 0.000 0.629 19 A CB -1.772 17.254 19.000 0.044 0.000 0.830 19 A HN 0.470 nan 8.150 nan 0.000 0.446 20 P HA 0.022 nan 4.420 nan 0.000 0.222 20 P C 1.641 179.015 177.300 0.123 0.000 1.153 20 P CA 1.337 64.478 63.100 0.068 0.000 0.798 20 P CB -0.338 31.385 31.700 0.038 0.000 0.796 21 G N 0.486 109.390 108.800 0.174 0.000 2.433 21 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 21 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 21 G C 1.456 176.576 174.900 0.368 0.000 1.186 21 G CA 0.642 45.967 45.100 0.375 0.000 0.779 21 G HN 0.217 nan 8.290 nan 0.000 0.543 22 L N -0.021 121.385 121.223 0.305 0.000 2.083 22 L HA 0.008 4.348 4.340 0.000 0.000 0.209 22 L C 2.864 179.796 176.870 0.104 0.000 1.083 22 L CA 0.497 55.452 54.840 0.191 0.000 0.752 22 L CB -0.387 41.769 42.059 0.162 0.000 0.899 22 L HN 0.161 nan 8.230 nan 0.000 0.433 23 L N -0.521 120.760 121.223 0.097 0.000 2.141 23 L HA -0.151 4.189 4.340 0.000 0.000 0.209 23 L C 2.830 179.728 176.870 0.046 0.000 1.094 23 L CA 0.880 55.755 54.840 0.058 0.000 0.763 23 L CB -0.677 41.414 42.059 0.053 0.000 0.908 23 L HN 0.238 nan 8.230 nan 0.000 0.437 24 A N -0.221 122.642 122.820 0.072 0.000 1.898 24 A HA -0.121 4.199 4.320 0.000 0.000 0.216 24 A C 2.325 179.906 177.584 -0.006 0.000 1.181 24 A CA 1.503 53.570 52.037 0.051 0.000 0.620 24 A CB -0.717 18.345 19.000 0.103 0.000 0.819 24 A HN 0.170 nan 8.150 nan 0.000 0.442 25 V N 0.057 119.965 119.914 -0.011 0.000 2.332 25 V HA -0.291 3.829 4.120 0.000 0.000 0.248 25 V C 3.034 179.075 176.094 -0.088 0.000 1.055 25 V CA 2.046 64.289 62.300 -0.094 0.000 1.038 25 V CB -1.366 30.405 31.823 -0.087 0.000 0.651 25 V HN 0.617 nan 8.190 nan 0.000 0.450 26 A N 0.126 122.921 122.820 -0.041 0.000 1.858 26 A HA -0.092 4.228 4.320 0.000 0.000 0.216 26 A C 2.431 179.992 177.584 -0.039 0.000 1.190 26 A CA 2.075 54.090 52.037 -0.036 0.000 0.617 26 A CB -0.918 18.075 19.000 -0.011 0.000 0.827 26 A HN 0.590 nan 8.150 nan 0.000 0.443 27 A N -0.781 122.023 122.820 -0.026 0.000 2.019 27 A HA -0.033 4.287 4.320 0.000 0.000 0.219 27 A C 2.160 179.720 177.584 -0.040 0.000 1.164 27 A CA 1.472 53.496 52.037 -0.022 0.000 0.644 27 A CB -0.543 18.454 19.000 -0.005 0.000 0.805 27 A HN 0.533 nan 8.150 nan 0.000 0.449 28 L N -0.036 121.145 121.223 -0.071 0.000 2.141 28 L HA -0.121 4.219 4.340 0.000 0.000 0.209 28 L C 2.757 179.568 176.870 -0.098 0.000 1.094 28 L CA 1.890 56.669 54.840 -0.101 0.000 0.763 28 L CB -0.207 41.739 42.059 -0.188 0.000 0.908 28 L HN 0.623 nan 8.230 nan 0.000 0.437 29 T N -2.592 111.906 114.554 -0.093 0.000 3.088 29 T HA 0.073 4.423 4.350 0.000 0.000 0.259 29 T C 0.899 175.568 174.700 -0.051 0.000 1.122 29 T CA -0.191 61.862 62.100 -0.080 0.000 1.095 29 T CB -0.655 68.165 68.868 -0.079 0.000 0.930 29 T HN 0.143 nan 8.240 nan 0.000 0.508 30 I N 3.558 124.103 120.570 -0.040 0.000 2.742 30 I HA 0.141 4.311 4.170 0.000 0.000 0.287 30 I C -2.063 174.040 176.117 -0.022 0.000 1.186 30 I CA -1.772 59.512 61.300 -0.026 0.000 1.417 30 I CB -0.053 37.936 38.000 -0.019 0.000 1.377 30 I HN 0.076 nan 8.210 nan 0.000 0.556 31 P HA 0.073 nan 4.420 nan 0.000 0.272 31 P C -0.327 176.967 177.300 -0.010 0.000 1.230 31 P CA -0.011 63.081 63.100 -0.015 0.000 0.788 31 P CB 0.369 32.061 31.700 -0.013 0.000 0.949 32 D N -1.603 118.793 120.400 -0.007 0.000 2.870 32 D HA -0.135 4.505 4.640 0.000 0.000 0.228 32 D C -0.300 175.999 176.300 -0.003 0.000 1.147 32 D CA 1.002 55.000 54.000 -0.004 0.000 0.757 32 D CB -0.978 39.820 40.800 -0.003 0.000 1.091 32 D HN 0.287 nan 8.370 nan 0.000 0.429 33 M N 0.711 120.308 119.600 -0.004 0.000 2.188 33 M HA 0.161 4.641 4.480 0.000 0.000 0.357 33 M C 0.790 177.091 176.300 0.002 0.000 1.204 33 M CA -0.293 55.006 55.300 -0.002 0.000 1.095 33 M CB 1.430 34.027 32.600 -0.006 0.000 1.604 33 M HN 0.057 nan 8.290 nan 0.000 0.464 34 S N 1.877 117.581 115.700 0.005 0.000 2.560 34 S HA 0.188 4.658 4.470 0.000 0.000 0.284 34 S C 1.318 175.925 174.600 0.012 0.000 1.327 34 S CA -0.157 58.048 58.200 0.008 0.000 1.055 34 S CB 0.573 63.778 63.200 0.009 0.000 0.868 34 S HN 0.896 nan 8.310 nan 0.000 0.506 35 G N 1.572 110.380 108.800 0.013 0.000 2.448 35 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 35 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 35 G C 1.437 176.351 174.900 0.023 0.000 1.127 35 G CA 0.494 45.605 45.100 0.018 0.000 0.766 35 G HN 0.772 nan 8.290 nan 0.000 0.552 36 R N -0.028 120.484 120.500 0.021 0.000 2.062 36 R HA 0.020 4.360 4.340 0.000 0.000 0.229 36 R C 2.699 179.016 176.300 0.028 0.000 1.128 36 R CA 1.434 57.549 56.100 0.025 0.000 0.960 36 R CB -0.360 29.952 30.300 0.021 0.000 0.855 36 R HN 0.333 nan 8.270 nan 0.000 0.432 37 S N 0.053 115.767 115.700 0.024 0.000 2.406 37 S HA -0.052 4.418 4.470 0.000 0.000 0.228 37 S C 1.904 176.520 174.600 0.027 0.000 1.020 37 S CA 0.702 58.917 58.200 0.024 0.000 0.965 37 S CB -0.108 63.102 63.200 0.018 0.000 0.798 37 S HN 0.298 nan 8.310 nan 0.000 0.488 38 R N 0.274 120.788 120.500 0.024 0.000 2.152 38 R HA 0.033 4.373 4.340 0.000 0.000 0.232 38 R C 2.254 178.581 176.300 0.044 0.000 1.117 38 R CA 1.076 57.191 56.100 0.024 0.000 0.981 38 R CB -0.260 30.051 30.300 0.017 0.000 0.870 38 R HN 0.461 nan 8.270 nan 0.000 0.451 39 L N -0.178 121.076 121.223 0.052 0.000 2.095 39 L HA -0.013 4.327 4.340 0.000 0.000 0.204 39 L C 2.305 179.225 176.870 0.083 0.000 1.080 39 L CA 1.376 56.260 54.840 0.072 0.000 0.759 39 L CB -0.289 41.807 42.059 0.062 0.000 0.914 39 L HN 0.180 nan 8.230 nan 0.000 0.439 40 A N -0.088 122.771 122.820 0.065 0.000 1.908 40 A HA -0.199 4.121 4.320 0.000 0.000 0.218 40 A C 2.118 179.750 177.584 0.079 0.000 1.181 40 A CA 1.586 53.663 52.037 0.067 0.000 0.627 40 A CB -0.762 18.267 19.000 0.050 0.000 0.818 40 A HN 0.408 nan 8.150 nan 0.000 0.445 41 L N -0.805 120.459 121.223 0.068 0.000 2.093 41 L HA -0.154 4.186 4.340 0.000 0.000 0.208 41 L C 3.002 179.934 176.870 0.103 0.000 1.085 41 L CA 1.960 56.841 54.840 0.069 0.000 0.755 41 L CB -1.642 40.437 42.059 0.034 0.000 0.904 41 L HN 0.475 nan 8.230 nan 0.000 0.435 42 A N -0.344 122.548 122.820 0.119 0.000 1.969 42 A HA -0.077 4.243 4.320 0.000 0.000 0.218 42 A C 2.501 180.246 177.584 0.269 0.000 1.169 42 A CA 1.547 53.708 52.037 0.207 0.000 0.635 42 A CB -0.390 18.748 19.000 0.230 0.000 0.810 42 A HN 0.397 nan 8.150 nan 0.000 0.445 43 A N -0.538 122.403 122.820 0.202 0.000 1.872 43 A HA 0.043 4.364 4.320 0.000 0.000 0.214 43 A C 2.068 179.777 177.584 0.208 0.000 1.187 43 A CA 1.486 53.644 52.037 0.202 0.000 0.614 43 A CB -0.617 18.468 19.000 0.142 0.000 0.826 43 A HN 0.564 nan 8.150 nan 0.000 0.442 44 L N -0.128 121.197 121.223 0.169 0.000 2.079 44 L HA -0.153 4.187 4.340 0.000 0.000 0.210 44 L C 2.312 179.316 176.870 0.223 0.000 1.081 44 L CA 1.522 56.455 54.840 0.155 0.000 0.752 44 L CB -0.395 41.734 42.059 0.116 0.000 0.896 44 L HN 0.422 nan 8.230 nan 0.000 0.433 45 L N -1.132 120.268 121.223 0.295 0.000 2.012 45 L HA -0.239 4.101 4.340 0.000 0.000 0.210 45 L C 2.623 179.826 176.870 0.554 0.000 1.073 45 L CA 1.382 56.491 54.840 0.447 0.000 0.748 45 L CB -0.806 41.499 42.059 0.410 0.000 0.891 45 L HN 0.375 nan 8.230 nan 0.000 0.431 46 A N -0.619 122.498 122.820 0.494 0.000 1.930 46 A HA -0.123 4.197 4.320 0.000 0.000 0.217 46 A C 2.283 180.127 177.584 0.434 0.000 1.175 46 A CA 1.527 53.897 52.037 0.555 0.000 0.627 46 A CB -0.744 18.533 19.000 0.461 0.000 0.815 46 A HN 0.207 nan 8.150 nan 0.000 0.443 47 V N 0.299 120.367 119.914 0.257 0.000 2.332 47 V HA -0.291 3.829 4.120 0.000 0.000 0.248 47 V C 2.385 178.500 176.094 0.034 0.000 1.055 47 V CA 2.153 64.523 62.300 0.117 0.000 1.038 47 V CB -0.770 31.094 31.823 0.069 0.000 0.651 47 V HN 0.578 nan 8.190 nan 0.000 0.450 48 I N -1.225 119.370 120.570 0.042 0.000 2.315 48 I HA -0.224 3.946 4.170 0.000 0.000 0.248 48 I C 2.311 178.334 176.117 -0.157 0.000 1.117 48 I CA 1.755 62.931 61.300 -0.207 0.000 1.404 48 I CB -0.400 37.423 38.000 -0.295 0.000 1.071 48 I HN 0.521 nan 8.210 nan 0.000 0.419 49 W N 2.119 123.496 121.300 0.129 0.000 2.338 49 W HA -0.127 4.533 4.660 -0.000 0.000 0.304 49 W C 2.287 178.902 176.519 0.161 0.000 1.212 49 W CA 1.597 59.154 57.345 0.353 0.000 1.264 49 W CB -0.766 28.971 29.460 0.462 0.000 1.142 49 W HN 0.050 nan 8.180 nan 0.000 0.512 50 G N 0.146 108.823 108.800 -0.204 0.000 2.408 50 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 50 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 50 G C 1.635 176.355 174.900 -0.300 0.000 1.150 50 G CA 1.282 46.121 45.100 -0.435 0.000 0.776 50 G HN 0.480 nan 8.290 nan 0.000 0.542 51 A N 0.077 122.743 122.820 -0.256 0.000 1.933 51 A HA 0.030 4.350 4.320 0.000 0.000 0.218 51 A C 2.163 179.593 177.584 -0.257 0.000 1.175 51 A CA 1.230 53.095 52.037 -0.287 0.000 0.628 51 A CB -0.584 18.183 19.000 -0.388 0.000 0.814 51 A HN 0.500 nan 8.150 nan 0.000 0.444 52 Y N -1.447 118.745 120.300 -0.179 0.000 2.373 52 Y HA -0.072 4.478 4.550 -0.000 0.000 0.293 52 Y C 2.217 178.038 175.900 -0.132 0.000 1.129 52 Y CA 0.553 58.571 58.100 -0.137 0.000 1.226 52 Y CB -0.018 38.392 38.460 -0.084 0.000 1.000 52 Y HN 0.365 nan 8.280 nan 0.000 0.549 53 L N -0.133 121.027 121.223 -0.105 0.000 2.093 53 L HA -0.195 4.145 4.340 0.000 0.000 0.208 53 L C 2.080 178.876 176.870 -0.123 0.000 1.085 53 L CA 1.384 56.112 54.840 -0.187 0.000 0.755 53 L CB -0.712 41.076 42.059 -0.452 0.000 0.904 53 L HN 0.239 nan 8.230 nan 0.000 0.435 54 L N -0.613 120.533 121.223 -0.129 0.000 2.093 54 L HA -0.204 4.136 4.340 0.000 0.000 0.208 54 L C 2.398 179.241 176.870 -0.046 0.000 1.085 54 L CA 1.778 56.563 54.840 -0.091 0.000 0.755 54 L CB -0.687 41.309 42.059 -0.104 0.000 0.904 54 L HN 0.477 nan 8.230 nan 0.000 0.435 55 Q N -0.288 119.504 119.800 -0.014 0.000 2.230 55 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 55 Q C 1.987 178.002 176.000 0.025 0.000 0.963 55 Q CA 1.213 57.031 55.803 0.026 0.000 0.866 55 Q CB -0.275 28.522 28.738 0.099 0.000 0.931 55 Q HN 0.465 nan 8.270 nan 0.000 0.452 56 L N -0.231 121.005 121.223 0.021 0.000 2.056 56 L HA 0.022 4.362 4.340 0.000 0.000 0.207 56 L C 1.986 178.856 176.870 0.000 0.000 1.078 56 L CA 1.958 56.807 54.840 0.015 0.000 0.749 56 L CB -0.734 41.337 42.059 0.019 0.000 0.901 56 L HN 0.203 nan 8.230 nan 0.000 0.433 57 A N -0.470 122.341 122.820 -0.015 0.000 1.930 57 A HA -0.043 4.277 4.320 0.000 0.000 0.217 57 A C 2.397 179.973 177.584 -0.013 0.000 1.175 57 A CA 1.452 53.478 52.037 -0.018 0.000 0.627 57 A CB -1.057 17.924 19.000 -0.033 0.000 0.815 57 A HN 0.540 nan 8.150 nan 0.000 0.443 58 A N -1.092 121.721 122.820 -0.011 0.000 2.067 58 A HA 0.018 4.338 4.320 0.000 0.000 0.219 58 A C 2.143 179.726 177.584 -0.001 0.000 1.158 58 A CA 2.054 54.087 52.037 -0.008 0.000 0.661 58 A CB -0.690 18.305 19.000 -0.008 0.000 0.801 58 A HN 0.444 nan 8.150 nan 0.000 0.452 59 T N -0.888 113.668 114.554 0.002 0.000 3.033 59 T HA 0.159 4.509 4.350 0.000 0.000 0.248 59 T C 1.799 176.501 174.700 0.004 0.000 1.040 59 T CA 0.772 62.875 62.100 0.006 0.000 1.133 59 T CB -0.130 68.744 68.868 0.010 0.000 0.895 59 T HN 0.284 nan 8.240 nan 0.000 0.465 60 L N 0.406 121.631 121.223 0.004 0.000 2.102 60 L HA 0.217 4.557 4.340 0.000 0.000 0.202 60 L C 2.200 179.071 176.870 0.001 0.000 1.076 60 L CA 0.846 55.689 54.840 0.004 0.000 0.761 60 L CB -0.154 41.908 42.059 0.005 0.000 0.921 60 L HN 0.199 nan 8.230 nan 0.000 0.444 61 L N -0.279 120.943 121.223 -0.002 0.000 2.093 61 L HA -0.163 4.177 4.340 0.000 0.000 0.208 61 L C 1.350 178.219 176.870 -0.003 0.000 1.085 61 L CA 0.835 55.673 54.840 -0.004 0.000 0.755 61 L CB -0.274 41.780 42.059 -0.007 0.000 0.904 61 L HN 0.090 nan 8.230 nan 0.000 0.435 62 K N 1.875 122.274 120.400 -0.002 0.000 2.220 62 K HA 0.050 4.370 4.320 0.000 0.000 0.283 62 K C 0.341 176.941 176.600 0.001 0.000 1.098 62 K CA -0.303 55.983 56.287 -0.001 0.000 0.928 62 K CB 0.330 32.829 32.500 -0.001 0.000 1.214 62 K HN 0.185 nan 8.250 nan 0.000 0.442 63 R N 3.594 124.094 120.500 0.001 0.000 2.702 63 R HA 0.169 4.509 4.340 0.000 0.000 0.314 63 R C -0.556 175.745 176.300 0.002 0.000 1.152 63 R CA -0.577 55.524 56.100 0.002 0.000 1.097 63 R CB 0.097 30.398 30.300 0.002 0.000 1.343 63 R HN 0.204 nan 8.270 nan 0.000 0.575 64 R N 0.909 121.410 120.500 0.002 0.000 2.216 64 R HA 0.306 4.646 4.340 0.000 0.000 0.332 64 R C 0.162 176.463 176.300 0.003 0.000 1.056 64 R CA 0.204 56.305 56.100 0.002 0.000 0.901 64 R CB 1.575 31.876 30.300 0.001 0.000 1.039 64 R HN 0.384 nan 8.270 nan 0.000 0.456 65 A N 1.545 124.367 122.820 0.003 0.000 1.964 65 A HA 0.473 4.793 4.320 0.000 0.000 0.198 65 A C 1.073 178.659 177.584 0.003 0.000 1.599 65 A CA 1.009 53.048 52.037 0.003 0.000 0.968 65 A CB 0.290 19.292 19.000 0.003 0.000 1.029 65 A HN 0.746 nan 8.150 nan 0.000 0.508 66 G N -1.605 107.197 108.800 0.002 0.000 2.591 66 G HA2 -0.129 3.831 3.960 0.000 0.000 0.226 66 G HA3 -0.129 3.831 3.960 0.000 0.000 0.226 66 G C 0.848 175.749 174.900 0.002 0.000 1.598 66 G CA 0.663 45.764 45.100 0.002 0.000 1.349 66 G HN 0.900 nan 8.290 nan 0.000 0.493 67 V N -0.002 119.914 119.914 0.002 0.000 2.870 67 V HA 0.538 4.658 4.120 0.000 0.000 0.232 67 V C 0.711 176.806 176.094 0.002 0.000 1.161 67 V CA 1.171 63.472 62.300 0.002 0.000 1.204 67 V CB 0.745 32.569 31.823 0.001 0.000 1.003 67 V HN 0.802 nan 8.190 nan 0.000 0.499 68 V N 1.688 121.603 119.914 0.002 0.000 2.525 68 V HA 0.759 4.879 4.120 0.000 0.000 0.299 68 V C -0.841 175.255 176.094 0.003 0.000 1.034 68 V CA -0.476 61.825 62.300 0.002 0.000 0.863 68 V CB 1.840 33.664 31.823 0.002 0.000 0.999 68 V HN 0.545 nan 8.190 nan 0.000 0.423 69 R N 2.923 123.425 120.500 0.004 0.000 2.515 69 R HA 0.490 4.830 4.340 0.000 0.000 0.278 69 R C -1.887 174.416 176.300 0.005 0.000 1.107 69 R CA -0.302 55.801 56.100 0.005 0.000 0.945 69 R CB 1.659 31.962 30.300 0.005 0.000 1.219 69 R HN 0.743 nan 8.270 nan 0.000 0.434 70 D N 3.594 123.998 120.400 0.006 0.000 2.492 70 D HA 0.373 5.013 4.640 0.000 0.000 0.248 70 D C -0.648 175.657 176.300 0.008 0.000 1.101 70 D CA -0.344 53.660 54.000 0.006 0.000 0.840 70 D CB 1.067 41.870 40.800 0.004 0.000 1.209 70 D HN 0.771 nan 8.370 nan 0.000 0.524 71 R N 1.089 121.594 120.500 0.007 0.000 2.522 71 R HA 0.200 4.540 4.340 0.000 0.000 0.418 71 R C 0.418 176.723 176.300 0.007 0.000 0.973 71 R CA -0.475 55.630 56.100 0.009 0.000 1.096 71 R CB -0.648 29.658 30.300 0.010 0.000 1.449 71 R HN 0.048 nan 8.270 nan 0.000 0.622 72 T N 1.779 116.337 114.554 0.006 0.000 2.746 72 T HA -0.054 4.296 4.350 0.000 0.000 0.267 72 T C -0.746 173.956 174.700 0.004 0.000 1.039 72 T CA 1.449 63.552 62.100 0.005 0.000 1.142 72 T CB -0.626 68.244 68.868 0.004 0.000 0.866 72 T HN 0.304 nan 8.240 nan 0.000 0.444 73 P HA -0.035 nan 4.420 nan 0.000 0.218 73 P C 1.195 178.494 177.300 -0.002 0.000 1.149 73 P CA 1.144 64.243 63.100 -0.001 0.000 0.817 73 P CB -0.013 31.687 31.700 -0.001 0.000 0.785 74 K N -0.245 120.156 120.400 0.002 0.000 2.057 74 K HA -0.071 4.249 4.320 0.000 0.000 0.207 74 K C 2.283 178.883 176.600 0.000 0.000 1.049 74 K CA 1.250 57.538 56.287 0.002 0.000 0.931 74 K CB -0.493 32.013 32.500 0.009 0.000 0.714 74 K HN 0.185 nan 8.250 nan 0.000 0.440 75 I N 0.968 121.541 120.570 0.004 0.000 2.252 75 I HA -0.211 3.959 4.170 0.000 0.000 0.245 75 I C 2.486 178.607 176.117 0.007 0.000 1.102 75 I CA 0.911 62.215 61.300 0.006 0.000 1.385 75 I CB -0.437 37.568 38.000 0.009 0.000 1.064 75 I HN 0.088 nan 8.210 nan 0.000 0.414 76 A N 1.199 124.022 122.820 0.005 0.000 1.986 76 A HA -0.201 4.119 4.320 0.000 0.000 0.220 76 A C 2.283 179.871 177.584 0.006 0.000 1.171 76 A CA 1.741 53.783 52.037 0.007 0.000 0.640 76 A CB -0.906 18.096 19.000 0.003 0.000 0.811 76 A HN 0.450 nan 8.150 nan 0.000 0.451 77 I N -0.348 120.219 120.570 -0.005 0.000 2.233 77 I HA -0.180 3.990 4.170 0.000 0.000 0.243 77 I C 1.790 177.900 176.117 -0.013 0.000 1.093 77 I CA 1.346 62.639 61.300 -0.013 0.000 1.380 77 I CB -0.456 37.525 38.000 -0.032 0.000 1.067 77 I HN 0.171 nan 8.210 nan 0.000 0.413 78 D N 0.701 121.091 120.400 -0.017 0.000 2.144 78 D HA -0.124 4.516 4.640 0.000 0.000 0.199 78 D C 2.409 178.728 176.300 0.032 0.000 0.984 78 D CA 1.095 55.086 54.000 -0.015 0.000 0.834 78 D CB -0.353 40.446 40.800 -0.002 0.000 0.955 78 D HN 0.147 nan 8.370 nan 0.000 0.465 79 V N 0.981 120.918 119.914 0.037 0.000 2.295 79 V HA -0.202 3.918 4.120 0.000 0.000 0.246 79 V C 2.608 178.751 176.094 0.082 0.000 1.049 79 V CA 1.154 63.488 62.300 0.057 0.000 1.024 79 V CB -0.454 31.394 31.823 0.041 0.000 0.648 79 V HN 0.179 nan 8.190 nan 0.000 0.447 80 L N 0.142 121.407 121.223 0.069 0.000 2.201 80 L HA -0.070 4.270 4.340 0.000 0.000 0.212 80 L C 2.489 179.436 176.870 0.129 0.000 1.105 80 L CA 1.231 56.120 54.840 0.082 0.000 0.775 80 L CB -0.599 41.491 42.059 0.051 0.000 0.913 80 L HN 0.348 nan 8.230 nan 0.000 0.440 81 A N -0.575 122.338 122.820 0.156 0.000 2.209 81 A HA -0.008 4.312 4.320 0.000 0.000 0.212 81 A C 1.916 179.801 177.584 0.502 0.000 1.158 81 A CA 1.442 53.666 52.037 0.311 0.000 0.742 81 A CB -0.365 18.714 19.000 0.132 0.000 0.790 81 A HN 0.347 nan 8.150 nan 0.000 0.472 82 V N -4.878 115.261 119.914 0.375 0.000 3.371 82 V HA 0.229 4.349 4.120 0.000 0.000 0.246 82 V C 1.909 178.266 176.094 0.438 0.000 1.303 82 V CA 0.362 62.970 62.300 0.513 0.000 1.156 82 V CB -0.641 31.374 31.823 0.320 0.000 0.929 82 V HN 0.272 nan 8.190 nan 0.000 0.459 83 L N 0.547 121.922 121.223 0.253 0.000 2.072 83 L HA -0.010 4.330 4.340 0.000 0.000 0.205 83 L C 2.645 179.594 176.870 0.132 0.000 1.079 83 L CA 1.425 56.370 54.840 0.175 0.000 0.752 83 L CB -0.463 41.666 42.059 0.117 0.000 0.906 83 L HN 0.246 nan 8.230 nan 0.000 0.436 84 V N 0.062 120.051 119.914 0.125 0.000 2.307 84 V HA -0.124 3.996 4.120 0.000 0.000 0.245 84 V C -0.239 175.890 176.094 0.059 0.000 1.045 84 V CA 1.704 64.060 62.300 0.094 0.000 1.024 84 V CB -1.736 30.149 31.823 0.103 0.000 0.651 84 V HN 0.326 nan 8.190 nan 0.000 0.449 85 P HA -0.127 nan 4.420 nan 0.000 0.217 85 P C 1.920 179.146 177.300 -0.123 0.000 1.150 85 P CA 1.058 64.140 63.100 -0.030 0.000 0.832 85 P CB -0.043 31.631 31.700 -0.045 0.000 0.787 86 L N -0.296 120.845 121.223 -0.137 0.000 2.093 86 L HA -0.044 4.296 4.340 0.000 0.000 0.208 86 L C 2.223 179.045 176.870 -0.080 0.000 1.085 86 L CA 1.833 56.566 54.840 -0.178 0.000 0.755 86 L CB -1.465 40.624 42.059 0.051 0.000 0.904 86 L HN -0.124 nan 8.230 nan 0.000 0.435 87 A N -0.493 122.297 122.820 -0.049 0.000 1.933 87 A HA -0.103 4.217 4.320 0.000 0.000 0.218 87 A C 2.411 179.894 177.584 -0.169 0.000 1.175 87 A CA 1.708 53.696 52.037 -0.081 0.000 0.628 87 A CB -1.071 17.895 19.000 -0.057 0.000 0.814 87 A HN 0.548 nan 8.150 nan 0.000 0.444 88 A N -1.997 120.694 122.820 -0.215 0.000 2.014 88 A HA 0.091 4.411 4.320 0.000 0.000 0.218 88 A C 1.909 179.342 177.584 -0.251 0.000 1.163 88 A CA 1.170 53.029 52.037 -0.298 0.000 0.652 88 A CB -0.586 18.269 19.000 -0.241 0.000 0.808 88 A HN 0.486 nan 8.150 nan 0.000 0.449 89 F N -0.085 119.623 119.950 -0.403 0.000 2.325 89 F HA 0.017 4.544 4.527 0.000 0.000 0.299 89 F C 1.775 177.302 175.800 -0.455 0.000 1.090 89 F CA 1.363 58.997 58.000 -0.611 0.000 1.392 89 F CB 0.084 38.701 39.000 -0.639 0.000 1.053 89 F HN 0.125 nan 8.300 nan 0.000 0.521 90 L N -1.681 119.482 121.223 -0.100 0.000 2.356 90 L HA -0.002 4.338 4.340 0.000 0.000 0.193 90 L C 2.076 178.875 176.870 -0.119 0.000 1.087 90 L CA 0.443 55.230 54.840 -0.088 0.000 0.817 90 L CB -0.682 41.344 42.059 -0.055 0.000 1.035 90 L HN -0.054 nan 8.230 nan 0.000 0.482 91 L N -0.924 120.223 121.223 -0.126 0.000 2.095 91 L HA -0.025 4.315 4.340 0.000 0.000 0.204 91 L C 0.943 177.739 176.870 -0.123 0.000 1.080 91 L CA 0.665 55.438 54.840 -0.112 0.000 0.759 91 L CB -0.190 41.805 42.059 -0.106 0.000 0.914 91 L HN 0.232 nan 8.230 nan 0.000 0.439 92 D N 0.232 120.532 120.400 -0.166 0.000 2.308 92 D HA 0.133 4.773 4.640 0.000 0.000 0.251 92 D C 0.428 176.660 176.300 -0.114 0.000 1.127 92 D CA 0.217 54.141 54.000 -0.126 0.000 0.876 92 D CB 1.939 42.653 40.800 -0.142 0.000 1.176 92 D HN 0.140 nan 8.370 nan 0.000 0.446 93 G N 1.752 110.512 108.800 -0.066 0.000 3.519 93 G HA2 0.067 4.027 3.960 0.000 0.000 0.269 93 G HA3 0.067 4.027 3.960 0.000 0.000 0.269 93 G C 0.357 175.249 174.900 -0.014 0.000 1.028 93 G CA -0.194 44.867 45.100 -0.065 0.000 0.809 93 G HN 0.437 nan 8.290 nan 0.000 0.521 94 S N -0.182 115.537 115.700 0.031 0.000 2.690 94 S HA 0.553 5.023 4.470 0.000 0.000 0.291 94 S C -2.048 172.633 174.600 0.136 0.000 1.138 94 S CA -1.357 56.878 58.200 0.058 0.000 1.013 94 S CB 2.229 65.455 63.200 0.043 0.000 1.053 94 S HN -0.121 nan 8.310 nan 0.000 0.539 95 P HA 0.146 nan 4.420 nan 0.000 0.244 95 P C -0.325 176.962 177.300 -0.021 0.000 1.211 95 P CA 0.735 63.891 63.100 0.093 0.000 0.760 95 P CB -0.187 31.531 31.700 0.029 0.000 0.961 96 D N -1.031 119.381 120.400 0.019 0.000 2.755 96 D HA 0.045 4.685 4.640 0.000 0.000 0.257 96 D C 0.881 177.198 176.300 0.028 0.000 1.291 96 D CA -0.404 53.574 54.000 -0.036 0.000 0.836 96 D CB -0.216 40.590 40.800 0.009 0.000 1.059 96 D HN 0.225 nan 8.370 nan 0.000 0.486 97 W N -0.239 121.032 121.300 -0.049 0.000 2.812 97 W HA 0.034 4.694 4.660 0.000 0.000 0.263 97 W C 1.321 177.826 176.519 -0.023 0.000 1.284 97 W CA 0.581 57.879 57.345 -0.079 0.000 1.430 97 W CB -1.049 28.277 29.460 -0.223 0.000 1.088 97 W HN 0.091 nan 8.180 nan 0.000 0.623 98 S N 1.935 117.070 115.700 -0.942 0.000 2.419 98 S HA -0.194 4.276 4.470 0.000 0.000 0.233 98 S C 1.920 176.309 174.600 -0.351 0.000 1.016 98 S CA 1.196 58.829 58.200 -0.945 0.000 0.974 98 S CB -1.148 61.439 63.200 -1.021 0.000 0.786 98 S HN 0.329 nan 8.310 nan 0.000 0.492 99 L N -0.613 120.492 121.223 -0.198 0.000 2.187 99 L HA -0.118 4.222 4.340 0.000 0.000 0.213 99 L C 2.271 179.048 176.870 -0.154 0.000 1.100 99 L CA 1.379 56.128 54.840 -0.151 0.000 0.765 99 L CB -0.770 41.205 42.059 -0.140 0.000 0.904 99 L HN 0.299 nan 8.230 nan 0.000 0.437 100 Y N -1.661 118.545 120.300 -0.156 0.000 2.439 100 Y HA -0.164 4.386 4.550 0.000 0.000 0.292 100 Y C 2.600 178.354 175.900 -0.245 0.000 1.130 100 Y CA 0.660 58.678 58.100 -0.137 0.000 1.254 100 Y CB -0.665 37.760 38.460 -0.059 0.000 1.000 100 Y HN 0.178 nan 8.280 nan 0.000 0.554 101 C N -0.248 118.924 119.300 -0.213 0.000 2.422 101 C HA -0.081 4.379 4.460 0.000 0.000 0.286 101 C C 2.650 177.270 174.990 -0.617 0.000 1.412 101 C CA 0.858 59.503 59.018 -0.621 0.000 1.786 101 C CB -1.660 25.692 27.740 -0.646 0.000 1.835 101 C HN 0.547 nan 8.230 nan 0.000 0.533 102 A N -0.098 122.547 122.820 -0.293 0.000 2.263 102 A HA 0.049 4.369 4.320 0.000 0.000 0.205 102 A C 1.790 179.295 177.584 -0.131 0.000 1.226 102 A CA 0.867 52.811 52.037 -0.156 0.000 0.810 102 A CB -0.412 18.516 19.000 -0.121 0.000 0.784 102 A HN 0.420 nan 8.150 nan 0.000 0.486 103 V N -1.700 118.081 119.914 -0.223 0.000 3.380 103 V HA -0.122 3.998 4.120 0.000 0.000 0.268 103 V C 1.313 177.418 176.094 0.018 0.000 1.168 103 V CA 0.623 62.851 62.300 -0.120 0.000 1.156 103 V CB -0.862 30.892 31.823 -0.116 0.000 0.785 103 V HN 0.867 nan 8.190 nan 0.000 0.487 104 W N -0.720 120.586 121.300 0.011 0.000 3.345 104 W HA 0.292 4.952 4.660 -0.000 0.000 0.282 104 W C 1.631 178.144 176.519 -0.009 0.000 1.302 104 W CA -0.497 56.840 57.345 -0.013 0.000 1.724 104 W CB -0.839 28.672 29.460 0.085 0.000 1.104 104 W HN 0.323 nan 8.180 nan 0.000 0.694 105 L N 0.030 121.348 121.223 0.157 0.000 2.291 105 L HA -0.129 4.211 4.340 0.000 0.000 0.214 105 L C 1.940 178.831 176.870 0.035 0.000 1.120 105 L CA 0.886 55.776 54.840 0.083 0.000 0.799 105 L CB -0.396 41.684 42.059 0.035 0.000 0.925 105 L HN -0.096 nan 8.230 nan 0.000 0.446 106 L N -1.440 119.801 121.223 0.029 0.000 2.492 106 L HA -0.029 4.311 4.340 0.000 0.000 0.223 106 L C 2.372 179.223 176.870 -0.032 0.000 1.132 106 L CA 0.177 55.002 54.840 -0.025 0.000 0.850 106 L CB -0.478 41.568 42.059 -0.022 0.000 0.966 106 L HN 0.100 nan 8.230 nan 0.000 0.454 107 K N 0.878 121.282 120.400 0.006 0.000 2.057 107 K HA -0.060 4.260 4.320 0.000 0.000 0.206 107 K C -0.243 176.358 176.600 0.001 0.000 1.050 107 K CA 1.277 57.547 56.287 -0.029 0.000 0.935 107 K CB -1.207 31.254 32.500 -0.066 0.000 0.715 107 K HN 0.258 nan 8.250 nan 0.000 0.439 108 P HA -0.036 nan 4.420 nan 0.000 0.223 108 P C 1.154 178.467 177.300 0.022 0.000 1.151 108 P CA 0.847 63.974 63.100 0.045 0.000 0.787 108 P CB -0.049 31.691 31.700 0.067 0.000 0.788 109 L N -1.392 119.779 121.223 -0.085 0.000 2.551 109 L HA -0.022 4.318 4.340 0.000 0.000 0.228 109 L C 2.625 179.415 176.870 -0.133 0.000 1.153 109 L CA 0.695 55.369 54.840 -0.277 0.000 0.851 109 L CB -0.573 41.213 42.059 -0.454 0.000 0.959 109 L HN -0.015 nan 8.230 nan 0.000 0.451 110 R N 0.806 121.283 120.500 -0.038 0.000 2.056 110 R HA -0.052 4.288 4.340 0.000 0.000 0.220 110 R C 0.091 176.424 176.300 0.055 0.000 1.187 110 R CA 1.041 57.141 56.100 -0.000 0.000 0.932 110 R CB 0.150 30.446 30.300 -0.006 0.000 0.821 110 R HN 0.171 nan 8.270 nan 0.000 0.449 111 D N 1.523 121.961 120.400 0.064 0.000 2.619 111 D HA 0.100 4.740 4.640 0.000 0.000 0.224 111 D C -0.977 175.392 176.300 0.116 0.000 1.133 111 D CA 0.270 54.318 54.000 0.080 0.000 1.017 111 D CB 0.698 41.533 40.800 0.059 0.000 1.077 111 D HN 0.223 nan 8.370 nan 0.000 0.503 112 S N -1.052 114.751 115.700 0.172 0.000 2.626 112 S HA 0.247 4.717 4.470 0.000 0.000 0.275 112 S C -0.268 174.491 174.600 0.264 0.000 1.175 112 S CA -0.898 57.435 58.200 0.222 0.000 0.982 112 S CB 1.207 64.588 63.200 0.302 0.000 1.093 112 S HN -0.047 nan 8.310 nan 0.000 0.472 113 T N 4.062 118.732 114.554 0.193 0.000 3.455 113 T HA 0.385 4.735 4.350 0.000 0.000 0.286 113 T C -0.226 174.615 174.700 0.235 0.000 1.157 113 T CA -0.088 62.117 62.100 0.174 0.000 1.090 113 T CB -0.967 67.968 68.868 0.112 0.000 1.112 113 T HN 0.780 nan 8.240 nan 0.000 0.779 114 F N 0.406 120.377 119.950 0.035 0.000 2.532 114 F HA 0.280 4.807 4.527 0.000 0.000 0.372 114 F C 0.486 176.165 175.800 -0.202 0.000 0.806 114 F CA -0.515 57.413 58.000 -0.119 0.000 0.992 114 F CB 0.000 38.842 39.000 -0.263 0.000 0.990 114 F HN 0.354 nan 8.300 nan 0.000 0.632 115 F N 1.954 121.828 119.950 -0.126 0.000 2.512 115 F HA 0.231 4.758 4.527 -0.000 0.000 0.296 115 F C -0.830 174.877 175.800 -0.155 0.000 1.110 115 F CA 0.583 58.451 58.000 -0.220 0.000 1.446 115 F CB -1.774 37.198 39.000 -0.047 0.000 1.092 115 F HN -0.016 nan 8.300 nan 0.000 0.554 116 P HA -0.070 nan 4.420 nan 0.000 0.221 116 P C 1.705 178.965 177.300 -0.066 0.000 1.150 116 P CA 0.956 64.059 63.100 0.006 0.000 0.800 116 P CB 0.076 31.796 31.700 0.033 0.000 0.787 117 V N -0.450 119.392 119.914 -0.121 0.000 2.346 117 V HA -0.139 3.981 4.120 0.000 0.000 0.244 117 V C 2.318 178.242 176.094 -0.284 0.000 1.037 117 V CA 1.102 63.307 62.300 -0.159 0.000 1.029 117 V CB -1.139 30.637 31.823 -0.079 0.000 0.663 117 V HN 0.032 nan 8.190 nan 0.000 0.454 118 L N 1.442 122.402 121.223 -0.440 0.000 2.083 118 L HA -0.023 4.317 4.340 0.000 0.000 0.209 118 L C 2.319 179.040 176.870 -0.249 0.000 1.083 118 L CA 2.260 56.830 54.840 -0.449 0.000 0.752 118 L CB -1.044 40.611 42.059 -0.672 0.000 0.899 118 L HN 0.294 nan 8.230 nan 0.000 0.433 119 G N -0.911 107.793 108.800 -0.159 0.000 2.442 119 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 119 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 119 G C 1.745 176.582 174.900 -0.106 0.000 1.141 119 G CA 0.620 45.667 45.100 -0.088 0.000 0.763 119 G HN 0.356 nan 8.290 nan 0.000 0.554 120 R N -0.305 120.114 120.500 -0.135 0.000 2.193 120 R HA 0.084 4.424 4.340 0.000 0.000 0.213 120 R C 2.539 178.733 176.300 -0.178 0.000 1.055 120 R CA 0.556 56.577 56.100 -0.132 0.000 0.995 120 R CB -0.141 30.088 30.300 -0.118 0.000 0.893 120 R HN 0.352 nan 8.270 nan 0.000 0.459 121 V N 0.839 120.593 119.914 -0.267 0.000 2.346 121 V HA -0.171 3.949 4.120 0.000 0.000 0.244 121 V C 1.929 177.901 176.094 -0.203 0.000 1.037 121 V CA 1.290 63.388 62.300 -0.338 0.000 1.029 121 V CB -0.238 31.189 31.823 -0.660 0.000 0.663 121 V HN 0.152 nan 8.190 nan 0.000 0.454 122 L N 0.126 121.255 121.223 -0.156 0.000 2.465 122 L HA 0.084 4.424 4.340 0.000 0.000 0.224 122 L C 2.196 179.024 176.870 -0.070 0.000 1.145 122 L CA 1.566 56.355 54.840 -0.085 0.000 0.834 122 L CB -0.732 41.300 42.059 -0.045 0.000 0.944 122 L HN 0.294 nan 8.230 nan 0.000 0.451 123 A N -1.290 121.482 122.820 -0.079 0.000 1.973 123 A HA 0.032 4.352 4.320 0.000 0.000 0.210 123 A C 1.999 179.545 177.584 -0.062 0.000 1.200 123 A CA 0.411 52.411 52.037 -0.061 0.000 0.707 123 A CB -0.163 18.804 19.000 -0.055 0.000 0.862 123 A HN 0.326 nan 8.150 nan 0.000 0.461 124 N N 0.038 118.693 118.700 -0.075 0.000 2.457 124 N HA -0.030 4.710 4.740 0.000 0.000 0.180 124 N C 0.304 175.777 175.510 -0.062 0.000 1.050 124 N CA 0.723 53.734 53.050 -0.065 0.000 0.906 124 N CB 0.208 38.652 38.487 -0.071 0.000 0.968 124 N HN 0.350 nan 8.380 nan 0.000 0.445 125 E N -0.308 119.848 120.200 -0.073 0.000 2.734 125 E HA 0.278 4.628 4.350 0.000 0.000 0.211 125 E C 0.963 177.515 176.600 -0.080 0.000 0.991 125 E CA -0.245 56.113 56.400 -0.071 0.000 1.065 125 E CB 0.574 30.232 29.700 -0.070 0.000 1.047 125 E HN 0.128 nan 8.360 nan 0.000 0.470 126 A N 1.384 124.162 122.820 -0.070 0.000 1.865 126 A HA -0.223 4.097 4.320 0.000 0.000 0.217 126 A C 2.201 179.741 177.584 -0.072 0.000 1.191 126 A CA 1.701 53.699 52.037 -0.067 0.000 0.623 126 A CB -0.410 18.560 19.000 -0.050 0.000 0.826 126 A HN 0.204 nan 8.150 nan 0.000 0.444 127 R N -0.331 120.133 120.500 -0.061 0.000 2.134 127 R HA -0.261 4.079 4.340 0.000 0.000 0.248 127 R C 1.792 178.047 176.300 -0.074 0.000 1.143 127 R CA 2.318 58.383 56.100 -0.057 0.000 0.957 127 R CB -0.421 29.851 30.300 -0.046 0.000 0.867 127 R HN 0.594 nan 8.270 nan 0.000 0.441 128 N N 0.116 118.764 118.700 -0.088 0.000 2.171 128 N HA -0.059 4.681 4.740 0.000 0.000 0.184 128 N C 1.777 177.182 175.510 -0.174 0.000 1.021 128 N CA 0.953 53.937 53.050 -0.111 0.000 0.854 128 N CB -0.153 38.274 38.487 -0.099 0.000 0.994 128 N HN 0.186 nan 8.380 nan 0.000 0.426 129 L N 0.447 121.549 121.223 -0.201 0.000 1.994 129 L HA -0.086 4.254 4.340 0.000 0.000 0.208 129 L C 1.956 178.665 176.870 -0.269 0.000 1.071 129 L CA 0.960 55.607 54.840 -0.321 0.000 0.745 129 L CB -0.465 41.432 42.059 -0.270 0.000 0.892 129 L HN 0.125 nan 8.230 nan 0.000 0.431 130 I N 0.026 120.506 120.570 -0.151 0.000 2.145 130 I HA -0.303 3.867 4.170 0.000 0.000 0.244 130 I C 2.510 178.574 176.117 -0.088 0.000 1.075 130 I CA 1.692 62.936 61.300 -0.094 0.000 1.332 130 I CB -0.891 37.074 38.000 -0.059 0.000 1.033 130 I HN 0.337 nan 8.210 nan 0.000 0.410 131 G N -0.007 108.735 108.800 -0.097 0.000 2.470 131 G HA2 -0.123 3.837 3.960 0.000 0.000 0.220 131 G HA3 -0.123 3.837 3.960 0.000 0.000 0.220 131 G C 1.622 176.475 174.900 -0.079 0.000 1.121 131 G CA 0.765 45.821 45.100 -0.073 0.000 0.766 131 G HN 0.299 nan 8.290 nan 0.000 0.553 132 V N 0.855 120.677 119.914 -0.153 0.000 2.488 132 V HA -0.116 4.004 4.120 0.000 0.000 0.246 132 V C 3.051 179.130 176.094 -0.025 0.000 1.046 132 V CA 2.143 64.346 62.300 -0.162 0.000 1.053 132 V CB -0.764 30.794 31.823 -0.442 0.000 0.679 132 V HN 0.355 nan 8.190 nan 0.000 0.458 133 T N 0.704 115.238 114.554 -0.034 0.000 2.737 133 T HA -0.184 4.166 4.350 0.000 0.000 0.265 133 T C 2.030 176.809 174.700 0.131 0.000 1.038 133 T CA 2.150 64.296 62.100 0.077 0.000 1.144 133 T CB -0.565 68.329 68.868 0.042 0.000 0.866 133 T HN 0.726 nan 8.240 nan 0.000 0.434 134 T N 1.099 115.694 114.554 0.067 0.000 2.995 134 T HA 0.052 4.402 4.350 0.000 0.000 0.269 134 T C 1.932 176.680 174.700 0.080 0.000 1.091 134 T CA 0.595 62.734 62.100 0.067 0.000 1.128 134 T CB -0.512 68.371 68.868 0.024 0.000 0.891 134 T HN 0.200 nan 8.240 nan 0.000 0.492 135 L N 0.013 121.281 121.223 0.077 0.000 2.056 135 L HA 0.193 4.533 4.340 0.000 0.000 0.207 135 L C 2.161 179.103 176.870 0.120 0.000 1.078 135 L CA 1.429 56.312 54.840 0.073 0.000 0.749 135 L CB -0.853 41.231 42.059 0.043 0.000 0.901 135 L HN 0.255 nan 8.230 nan 0.000 0.433 136 F N 0.401 120.372 119.950 0.036 0.000 2.075 136 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 136 F C 2.217 178.058 175.800 0.069 0.000 1.113 136 F CA 1.927 59.964 58.000 0.062 0.000 1.218 136 F CB -0.808 38.247 39.000 0.092 0.000 0.984 136 F HN 0.154 nan 8.300 nan 0.000 0.472 137 G N -0.253 108.750 108.800 0.339 0.000 2.440 137 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 137 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 137 G C 1.707 176.694 174.900 0.145 0.000 1.154 137 G CA 1.178 46.423 45.100 0.241 0.000 0.767 137 G HN 0.351 nan 8.290 nan 0.000 0.552 138 V N 0.436 120.411 119.914 0.101 0.000 2.261 138 V HA -0.169 3.951 4.120 0.000 0.000 0.246 138 V C 3.041 179.190 176.094 0.091 0.000 1.047 138 V CA 1.574 63.932 62.300 0.097 0.000 1.015 138 V CB -0.458 31.401 31.823 0.061 0.000 0.642 138 V HN 0.248 nan 8.190 nan 0.000 0.446 139 V N -0.094 119.825 119.914 0.007 0.000 2.392 139 V HA -0.280 3.840 4.120 0.000 0.000 0.249 139 V C 2.320 178.366 176.094 -0.080 0.000 1.059 139 V CA 2.283 64.552 62.300 -0.052 0.000 1.051 139 V CB -0.579 31.172 31.823 -0.120 0.000 0.658 139 V HN 0.561 nan 8.190 nan 0.000 0.455 140 L N -0.850 120.290 121.223 -0.138 0.000 1.994 140 L HA -0.198 4.142 4.340 0.000 0.000 0.208 140 L C 2.292 179.210 176.870 0.080 0.000 1.071 140 L CA 2.127 56.909 54.840 -0.097 0.000 0.745 140 L CB -0.464 41.541 42.059 -0.090 0.000 0.892 140 L HN 0.294 nan 8.230 nan 0.000 0.431 141 F N 0.463 120.420 119.950 0.012 0.000 2.134 141 F HA -0.149 4.378 4.527 0.000 0.000 0.299 141 F C 2.324 178.156 175.800 0.053 0.000 1.097 141 F CA 1.369 59.397 58.000 0.047 0.000 1.264 141 F CB -0.441 38.585 39.000 0.043 0.000 1.001 141 F HN 0.176 nan 8.300 nan 0.000 0.479 142 A N -0.736 122.161 122.820 0.129 0.000 1.969 142 A HA -0.082 4.238 4.320 0.000 0.000 0.218 142 A C 2.303 179.893 177.584 0.010 0.000 1.169 142 A CA 1.674 53.743 52.037 0.053 0.000 0.635 142 A CB -1.214 17.837 19.000 0.084 0.000 0.810 142 A HN 0.254 nan 8.150 nan 0.000 0.445 143 V N -0.374 119.558 119.914 0.030 0.000 2.379 143 V HA -0.176 3.944 4.120 0.000 0.000 0.245 143 V C 3.040 179.224 176.094 0.149 0.000 1.044 143 V CA 1.768 64.120 62.300 0.087 0.000 1.036 143 V CB -0.919 30.947 31.823 0.072 0.000 0.664 143 V HN 0.596 nan 8.190 nan 0.000 0.453 144 A N -0.478 122.404 122.820 0.104 0.000 1.902 144 A HA -0.210 4.110 4.320 0.000 0.000 0.217 144 A C 2.163 179.760 177.584 0.022 0.000 1.181 144 A CA 2.008 54.126 52.037 0.134 0.000 0.623 144 A CB -0.594 18.441 19.000 0.057 0.000 0.818 144 A HN 0.446 nan 8.150 nan 0.000 0.443 145 L N -0.368 120.759 121.223 -0.159 0.000 2.013 145 L HA -0.189 4.151 4.340 0.000 0.000 0.212 145 L C 2.840 179.725 176.870 0.025 0.000 1.073 145 L CA 2.159 56.916 54.840 -0.139 0.000 0.753 145 L CB -0.441 41.493 42.059 -0.209 0.000 0.890 145 L HN 0.373 nan 8.230 nan 0.000 0.432 146 A N -1.104 121.724 122.820 0.013 0.000 1.930 146 A HA -0.055 4.265 4.320 0.000 0.000 0.217 146 A C 2.389 179.944 177.584 -0.048 0.000 1.175 146 A CA 1.432 53.471 52.037 0.003 0.000 0.627 146 A CB -0.974 18.031 19.000 0.009 0.000 0.815 146 A HN 0.513 nan 8.150 nan 0.000 0.443 147 A N -1.472 121.330 122.820 -0.030 0.000 1.972 147 A HA -0.069 4.251 4.320 0.000 0.000 0.219 147 A C 2.064 179.503 177.584 -0.241 0.000 1.169 147 A CA 1.537 53.428 52.037 -0.242 0.000 0.635 147 A CB -0.694 18.247 19.000 -0.099 0.000 0.810 147 A HN 0.761 nan 8.150 nan 0.000 0.446 148 Y N 0.449 120.691 120.300 -0.097 0.000 2.130 148 Y HA -0.149 4.401 4.550 0.000 0.000 0.287 148 Y C 2.265 178.117 175.900 -0.081 0.000 1.124 148 Y CA 2.070 60.152 58.100 -0.030 0.000 1.118 148 Y CB -0.337 38.125 38.460 0.003 0.000 0.994 148 Y HN 0.038 nan 8.280 nan 0.000 0.497 149 V N 1.109 120.945 119.914 -0.130 0.000 2.453 149 V HA -0.349 3.771 4.120 0.000 0.000 0.252 149 V C 2.275 178.221 176.094 -0.246 0.000 1.068 149 V CA 2.192 64.366 62.300 -0.210 0.000 1.070 149 V CB -0.760 31.045 31.823 -0.030 0.000 0.664 149 V HN 0.494 nan 8.190 nan 0.000 0.461 150 I N -0.389 120.035 120.570 -0.243 0.000 2.162 150 I HA -0.150 4.020 4.170 0.000 0.000 0.238 150 I C 1.779 177.729 176.117 -0.278 0.000 1.076 150 I CA 1.621 62.775 61.300 -0.244 0.000 1.353 150 I CB -0.147 37.690 38.000 -0.273 0.000 1.063 150 I HN 0.269 nan 8.210 nan 0.000 0.408 151 E N 0.388 120.361 120.200 -0.378 0.000 2.736 151 E HA 0.076 4.426 4.350 0.000 0.000 0.208 151 E C 1.315 177.806 176.600 -0.181 0.000 0.996 151 E CA -0.215 56.001 56.400 -0.307 0.000 1.104 151 E CB 0.396 29.822 29.700 -0.456 0.000 1.111 151 E HN 0.410 nan 8.360 nan 0.000 0.455 152 R N -0.109 120.230 120.500 -0.269 0.000 2.153 152 R HA -0.009 4.331 4.340 0.000 0.000 0.218 152 R C 0.563 176.784 176.300 -0.133 0.000 1.072 152 R CA 0.987 56.939 56.100 -0.247 0.000 0.990 152 R CB 0.081 30.016 30.300 -0.609 0.000 0.889 152 R HN -0.046 nan 8.270 nan 0.000 0.452 153 D N 0.152 120.473 120.400 -0.132 0.000 2.369 153 D HA 0.171 4.811 4.640 0.000 0.000 0.211 153 D C 1.479 177.747 176.300 -0.053 0.000 1.077 153 D CA 0.322 54.273 54.000 -0.081 0.000 0.842 153 D CB 0.496 41.245 40.800 -0.085 0.000 0.947 153 D HN 0.336 nan 8.370 nan 0.000 0.509 154 I N -0.352 120.187 120.570 -0.051 0.000 3.443 154 I HA 0.042 4.212 4.170 0.000 0.000 0.277 154 I C 0.421 176.540 176.117 0.003 0.000 1.169 154 I CA 0.246 61.529 61.300 -0.028 0.000 1.419 154 I CB 0.483 38.457 38.000 -0.044 0.000 1.331 154 I HN -0.317 nan 8.210 nan 0.000 0.458 155 Q N 2.484 122.303 119.800 0.032 0.000 2.508 155 Q HA 0.243 4.583 4.340 0.000 0.000 0.247 155 Q C -1.935 174.107 176.000 0.070 0.000 1.047 155 Q CA -1.644 54.201 55.803 0.069 0.000 0.783 155 Q CB 1.780 30.602 28.738 0.140 0.000 1.172 155 Q HN 0.106 nan 8.270 nan 0.000 0.515 156 P HA -0.086 nan 4.420 nan 0.000 0.231 156 P C 0.064 177.384 177.300 0.034 0.000 1.168 156 P CA 0.884 64.003 63.100 0.032 0.000 0.779 156 P CB 0.520 32.229 31.700 0.016 0.000 0.844 157 E N -0.836 119.376 120.200 0.019 0.000 2.538 157 E HA 0.143 4.493 4.350 0.000 0.000 0.207 157 E C 1.430 178.009 176.600 -0.035 0.000 1.002 157 E CA -0.041 56.357 56.400 -0.004 0.000 0.952 157 E CB 0.408 30.102 29.700 -0.011 0.000 1.031 157 E HN 0.221 nan 8.360 nan 0.000 0.476 158 K N -0.552 119.822 120.400 -0.043 0.000 2.362 158 K HA 0.199 4.519 4.320 0.000 0.000 0.203 158 K C 0.399 176.799 176.600 -0.334 0.000 1.198 158 K CA 0.295 56.472 56.287 -0.182 0.000 0.908 158 K CB 0.575 32.965 32.500 -0.184 0.000 1.236 158 K HN -0.030 nan 8.250 nan 0.000 0.487 159 F N 0.562 120.520 119.950 0.013 0.000 2.855 159 F HA 0.244 4.771 4.527 -0.000 0.000 0.317 159 F C 1.405 177.255 175.800 0.083 0.000 1.169 159 F CA -0.577 57.442 58.000 0.031 0.000 1.299 159 F CB 1.071 40.030 39.000 -0.067 0.000 0.962 159 F HN 0.082 nan 8.300 nan 0.000 0.506 160 G N -0.163 108.758 108.800 0.201 0.000 2.484 160 G HA2 0.010 3.970 3.960 0.000 0.000 0.218 160 G HA3 0.010 3.970 3.960 0.000 0.000 0.218 160 G C 0.575 175.691 174.900 0.360 0.000 1.130 160 G CA 0.790 46.011 45.100 0.201 0.000 0.784 160 G HN 0.368 nan 8.290 nan 0.000 0.543 161 S N -1.254 114.635 115.700 0.316 0.000 2.661 161 S HA 0.559 5.029 4.470 0.000 0.000 0.285 161 S C 0.924 175.574 174.600 0.084 0.000 1.138 161 S CA -0.854 57.448 58.200 0.170 0.000 0.855 161 S CB 1.464 64.700 63.200 0.061 0.000 1.136 161 S HN -0.180 nan 8.310 nan 0.000 0.484 162 I N 1.023 121.464 120.570 -0.216 0.000 2.127 162 I HA -0.040 4.130 4.170 0.000 0.000 0.241 162 I C -0.890 175.249 176.117 0.037 0.000 1.075 162 I CA 1.144 62.353 61.300 -0.153 0.000 1.334 162 I CB -2.773 35.071 38.000 -0.261 0.000 1.040 162 I HN 0.500 nan 8.210 nan 0.000 0.405 163 P HA -0.115 nan 4.420 nan 0.000 0.228 163 P C 1.612 178.998 177.300 0.142 0.000 1.151 163 P CA 1.095 64.266 63.100 0.119 0.000 0.770 163 P CB -0.107 31.646 31.700 0.088 0.000 0.786 164 Q N -1.257 118.617 119.800 0.123 0.000 2.331 164 Q HA 0.075 4.415 4.340 0.000 0.000 0.203 164 Q C 1.927 178.024 176.000 0.161 0.000 0.944 164 Q CA 1.009 56.874 55.803 0.104 0.000 0.892 164 Q CB -0.173 28.593 28.738 0.047 0.000 0.983 164 Q HN 0.204 nan 8.270 nan 0.000 0.482 165 A N 0.127 123.104 122.820 0.262 0.000 1.997 165 A HA 0.004 4.324 4.320 0.000 0.000 0.212 165 A C 1.911 179.754 177.584 0.431 0.000 1.178 165 A CA 0.251 52.547 52.037 0.432 0.000 0.698 165 A CB -0.199 19.110 19.000 0.515 0.000 0.842 165 A HN 0.218 nan 8.150 nan 0.000 0.458 166 M N -1.046 118.731 119.600 0.295 0.000 2.195 166 M HA -0.199 4.281 4.480 0.000 0.000 0.260 166 M C 2.075 178.554 176.300 0.298 0.000 1.066 166 M CA 1.560 57.017 55.300 0.262 0.000 1.089 166 M CB -0.229 32.514 32.600 0.238 0.000 1.377 166 M HN 0.831 nan 8.290 nan 0.000 0.411 167 W N -0.296 121.094 121.300 0.151 0.000 2.379 167 W HA -0.265 4.395 4.660 -0.000 0.000 0.307 167 W C 2.018 178.641 176.519 0.173 0.000 1.200 167 W CA 1.209 58.628 57.345 0.124 0.000 1.297 167 W CB -0.768 28.730 29.460 0.063 0.000 1.140 167 W HN 0.402 nan 8.180 nan 0.000 0.507 168 W N 1.979 123.302 121.300 0.039 0.000 2.402 168 W HA -0.085 4.575 4.660 -0.000 0.000 0.286 168 W C 2.386 178.895 176.519 -0.018 0.000 1.221 168 W CA 3.170 60.498 57.345 -0.029 0.000 1.257 168 W CB -0.663 28.881 29.460 0.140 0.000 1.120 168 W HN -0.068 nan 8.180 nan 0.000 0.551 169 A N 0.239 123.051 122.820 -0.013 0.000 1.835 169 A HA -0.213 4.107 4.320 0.000 0.000 0.215 169 A C 2.064 179.484 177.584 -0.274 0.000 1.199 169 A CA 2.769 54.663 52.037 -0.239 0.000 0.615 169 A CB -1.370 17.637 19.000 0.012 0.000 0.838 169 A HN 0.171 nan 8.150 nan 0.000 0.444 170 V N -0.319 119.523 119.914 -0.119 0.000 2.250 170 V HA -0.296 3.824 4.120 0.000 0.000 0.250 170 V C 2.570 178.545 176.094 -0.198 0.000 1.060 170 V CA 2.217 64.482 62.300 -0.058 0.000 1.030 170 V CB -1.055 30.752 31.823 -0.027 0.000 0.643 170 V HN 0.367 nan 8.190 nan 0.000 0.445 171 V N -0.117 119.551 119.914 -0.408 0.000 2.255 171 V HA -0.300 3.820 4.120 0.000 0.000 0.247 171 V C 2.536 178.430 176.094 -0.334 0.000 1.051 171 V CA 2.848 64.910 62.300 -0.397 0.000 1.018 171 V CB -0.875 30.653 31.823 -0.491 0.000 0.641 171 V HN 0.668 nan 8.190 nan 0.000 0.445 172 T N -0.383 113.862 114.554 -0.515 0.000 2.851 172 T HA -0.062 4.288 4.350 0.000 0.000 0.262 172 T C 1.838 176.347 174.700 -0.319 0.000 1.043 172 T CA 1.106 62.897 62.100 -0.514 0.000 1.140 172 T CB -0.261 68.004 68.868 -1.005 0.000 0.872 172 T HN 0.196 nan 8.240 nan 0.000 0.446 173 L N 2.234 123.275 121.223 -0.305 0.000 2.012 173 L HA -0.100 4.240 4.340 0.000 0.000 0.210 173 L C 2.632 179.544 176.870 0.071 0.000 1.073 173 L CA 1.938 56.686 54.840 -0.153 0.000 0.748 173 L CB -0.820 41.084 42.059 -0.258 0.000 0.891 173 L HN 0.356 nan 8.230 nan 0.000 0.431 174 S N -1.710 114.066 115.700 0.127 0.000 2.507 174 S HA -0.126 4.344 4.470 0.000 0.000 0.235 174 S C 1.143 175.894 174.600 0.252 0.000 0.988 174 S CA 0.852 59.206 58.200 0.257 0.000 0.944 174 S CB -1.250 62.021 63.200 0.117 0.000 0.762 174 S HN 0.714 nan 8.310 nan 0.000 0.526 175 T N -2.102 112.473 114.554 0.035 0.000 4.096 175 T HA -0.224 4.126 4.350 0.000 0.000 0.343 175 T C 0.627 175.259 174.700 -0.113 0.000 0.756 175 T CA 1.433 63.483 62.100 -0.082 0.000 1.914 175 T CB -2.882 65.884 68.868 -0.171 0.000 1.873 175 T HN 0.511 nan 8.240 nan 0.000 0.850 176 T N 0.244 114.716 114.554 -0.135 0.000 2.937 176 T HA 0.411 4.761 4.350 0.000 0.000 0.260 176 T C 1.745 176.263 174.700 -0.302 0.000 1.051 176 T CA 0.619 62.576 62.100 -0.238 0.000 1.141 176 T CB -0.600 68.093 68.868 -0.291 0.000 0.879 176 T HN 2.028 nan 8.240 nan 0.000 0.459 177 G N 1.311 109.977 108.800 -0.224 0.000 2.247 177 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 177 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 177 G C 0.325 175.171 174.900 -0.090 0.000 0.852 177 G CA 0.274 45.297 45.100 -0.129 0.000 1.281 177 G HN 0.446 nan 8.290 nan 0.000 0.378 178 Y N 0.401 120.686 120.300 -0.025 0.000 2.163 178 Y HA 0.188 4.738 4.550 -0.000 0.000 0.288 178 Y C 2.577 178.524 175.900 0.077 0.000 1.136 178 Y CA 1.987 60.113 58.100 0.043 0.000 1.147 178 Y CB 0.007 38.529 38.460 0.104 0.000 0.987 178 Y HN 1.444 nan 8.280 nan 0.000 0.509 179 G N 0.044 109.008 108.800 0.273 0.000 2.164 179 G HA2 -0.236 3.724 3.960 0.000 0.000 0.212 179 G HA3 -0.236 3.724 3.960 0.000 0.000 0.212 179 G C 0.229 175.251 174.900 0.203 0.000 1.031 179 G CA 0.499 45.724 45.100 0.207 0.000 0.730 179 G HN 0.481 nan 8.290 nan 0.000 0.501 180 D N -0.507 120.040 120.400 0.246 0.000 2.394 180 D HA 0.121 4.761 4.640 0.000 0.000 0.226 180 D C 1.310 177.705 176.300 0.158 0.000 0.990 180 D CA 1.321 55.432 54.000 0.185 0.000 0.902 180 D CB -0.481 40.430 40.800 0.184 0.000 1.038 180 D HN 0.751 nan 8.370 nan 0.000 0.499 181 T N -0.437 114.254 114.554 0.227 0.000 2.772 181 T HA 0.701 5.051 4.350 0.000 0.000 0.288 181 T C -0.062 174.783 174.700 0.242 0.000 0.994 181 T CA -0.741 61.434 62.100 0.126 0.000 0.951 181 T CB 1.027 69.923 68.868 0.046 0.000 0.933 181 T HN 0.079 nan 8.240 nan 0.000 0.447 182 I N 3.890 124.566 120.570 0.176 0.000 2.534 182 I HA 0.368 4.538 4.170 0.000 0.000 0.288 182 I C -2.613 173.608 176.117 0.173 0.000 1.077 182 I CA -2.811 58.617 61.300 0.213 0.000 1.051 182 I CB 2.783 40.888 38.000 0.175 0.000 1.234 182 I HN 0.362 nan 8.210 nan 0.000 0.425 183 P HA 0.022 nan 4.420 nan 0.000 0.262 183 P C -0.177 177.097 177.300 -0.043 0.000 1.182 183 P CA 0.169 63.188 63.100 -0.135 0.000 0.761 183 P CB 0.802 32.318 31.700 -0.308 0.000 0.795 184 Q N 1.653 121.425 119.800 -0.047 0.000 2.390 184 Q HA 0.046 4.386 4.340 0.000 0.000 0.216 184 Q C 0.742 176.731 176.000 -0.018 0.000 0.916 184 Q CA 0.298 56.095 55.803 -0.010 0.000 0.911 184 Q CB 0.316 29.060 28.738 0.011 0.000 1.035 184 Q HN 0.448 nan 8.270 nan 0.000 0.541 185 S N -0.510 115.159 115.700 -0.051 0.000 2.603 185 S HA 0.058 4.528 4.470 0.000 0.000 0.268 185 S C 0.747 175.356 174.600 0.014 0.000 1.317 185 S CA -0.541 57.652 58.200 -0.011 0.000 1.012 185 S CB 0.307 63.482 63.200 -0.043 0.000 0.926 185 S HN 0.343 nan 8.310 nan 0.000 0.539 186 F N 3.707 123.622 119.950 -0.059 0.000 2.015 186 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 186 F C 2.327 178.094 175.800 -0.055 0.000 1.141 186 F CA 2.477 60.450 58.000 -0.045 0.000 1.192 186 F CB -1.019 37.960 39.000 -0.036 0.000 0.957 186 F HN 0.690 nan 8.300 nan 0.000 0.491 187 A N 0.046 122.923 122.820 0.094 0.000 2.024 187 A HA -0.058 4.262 4.320 0.000 0.000 0.220 187 A C 2.384 179.876 177.584 -0.153 0.000 1.164 187 A CA 1.591 53.608 52.037 -0.032 0.000 0.643 187 A CB -1.838 17.201 19.000 0.064 0.000 0.806 187 A HN 0.610 nan 8.150 nan 0.000 0.451 188 G N -0.686 108.005 108.800 -0.182 0.000 2.408 188 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 188 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 188 G C 1.787 176.551 174.900 -0.226 0.000 1.150 188 G CA 0.734 45.671 45.100 -0.272 0.000 0.776 188 G HN 0.557 nan 8.290 nan 0.000 0.542 189 R N -0.277 120.100 120.500 -0.207 0.000 2.075 189 R HA 0.058 4.398 4.340 0.000 0.000 0.226 189 R C 2.663 178.861 176.300 -0.171 0.000 1.114 189 R CA 0.782 56.790 56.100 -0.154 0.000 0.972 189 R CB -0.491 29.714 30.300 -0.158 0.000 0.869 189 R HN 0.262 nan 8.270 nan 0.000 0.437 190 V N 1.778 121.504 119.914 -0.313 0.000 2.324 190 V HA -0.267 3.853 4.120 0.000 0.000 0.250 190 V C 2.261 178.289 176.094 -0.110 0.000 1.060 190 V CA 1.693 63.834 62.300 -0.266 0.000 1.042 190 V CB -0.452 31.156 31.823 -0.358 0.000 0.650 190 V HN 0.240 nan 8.190 nan 0.000 0.450 191 L N 0.692 121.868 121.223 -0.079 0.000 2.017 191 L HA -0.107 4.233 4.340 0.000 0.000 0.208 191 L C 2.505 179.443 176.870 0.114 0.000 1.073 191 L CA 2.311 57.157 54.840 0.010 0.000 0.745 191 L CB -0.875 41.183 42.059 -0.002 0.000 0.894 191 L HN 0.233 nan 8.230 nan 0.000 0.432 192 A N -0.457 122.466 122.820 0.172 0.000 1.948 192 A HA -0.186 4.134 4.320 0.000 0.000 0.220 192 A C 2.334 179.997 177.584 0.132 0.000 1.177 192 A CA 1.834 54.069 52.037 0.330 0.000 0.636 192 A CB -1.683 17.532 19.000 0.357 0.000 0.815 192 A HN 0.567 nan 8.150 nan 0.000 0.449 193 G N -0.566 108.263 108.800 0.049 0.000 2.480 193 G HA2 -0.043 3.917 3.960 0.000 0.000 0.216 193 G HA3 -0.043 3.917 3.960 0.000 0.000 0.216 193 G C 1.800 176.702 174.900 0.004 0.000 1.200 193 G CA 1.643 46.748 45.100 0.008 0.000 0.782 193 G HN 0.909 nan 8.290 nan 0.000 0.554 194 A N -0.119 122.705 122.820 0.007 0.000 1.978 194 A HA 0.069 4.389 4.320 0.000 0.000 0.220 194 A C 2.606 180.188 177.584 -0.003 0.000 1.170 194 A CA 1.943 53.983 52.037 0.004 0.000 0.636 194 A CB -0.536 18.469 19.000 0.008 0.000 0.810 194 A HN 0.297 nan 8.150 nan 0.000 0.448 195 V N -0.288 119.630 119.914 0.005 0.000 2.307 195 V HA -0.303 3.817 4.120 0.000 0.000 0.245 195 V C 2.610 178.651 176.094 -0.089 0.000 1.045 195 V CA 2.209 64.475 62.300 -0.056 0.000 1.024 195 V CB -0.725 31.041 31.823 -0.094 0.000 0.651 195 V HN 0.574 nan 8.190 nan 0.000 0.449 196 M N -1.377 118.183 119.600 -0.066 0.000 2.117 196 M HA -0.194 4.286 4.480 0.000 0.000 0.262 196 M C 2.332 178.606 176.300 -0.042 0.000 1.065 196 M CA 1.930 57.189 55.300 -0.067 0.000 1.114 196 M CB -0.358 32.213 32.600 -0.048 0.000 1.361 196 M HN 0.280 nan 8.290 nan 0.000 0.408 197 M N -0.098 119.487 119.600 -0.026 0.000 2.117 197 M HA -0.164 4.316 4.480 0.000 0.000 0.262 197 M C 2.316 178.618 176.300 0.003 0.000 1.065 197 M CA 1.975 57.267 55.300 -0.013 0.000 1.114 197 M CB -0.325 32.270 32.600 -0.008 0.000 1.361 197 M HN 0.364 nan 8.290 nan 0.000 0.408 198 S N -0.515 115.183 115.700 -0.004 0.000 2.474 198 S HA -0.025 4.445 4.470 0.000 0.000 0.235 198 S C 1.835 176.454 174.600 0.032 0.000 0.997 198 S CA 0.855 59.057 58.200 0.005 0.000 0.949 198 S CB -0.949 62.237 63.200 -0.024 0.000 0.766 198 S HN 0.554 nan 8.310 nan 0.000 0.517 199 G N 2.553 111.373 108.800 0.033 0.000 2.418 199 G HA2 -0.071 3.889 3.960 0.000 0.000 0.217 199 G HA3 -0.071 3.889 3.960 0.000 0.000 0.217 199 G C 1.352 176.405 174.900 0.255 0.000 1.158 199 G CA 0.972 46.150 45.100 0.131 0.000 0.771 199 G HN 0.604 nan 8.290 nan 0.000 0.545 200 I N 1.341 121.981 120.570 0.117 0.000 2.315 200 I HA -0.047 4.123 4.170 0.000 0.000 0.248 200 I C 3.057 179.279 176.117 0.174 0.000 1.117 200 I CA 0.787 62.150 61.300 0.106 0.000 1.404 200 I CB -0.601 37.405 38.000 0.011 0.000 1.071 200 I HN 0.217 nan 8.210 nan 0.000 0.419 201 G N 2.014 110.894 108.800 0.133 0.000 2.459 201 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 201 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 201 G C 1.671 176.676 174.900 0.175 0.000 1.183 201 G CA 0.961 46.134 45.100 0.122 0.000 0.776 201 G HN 0.379 nan 8.290 nan 0.000 0.552 202 I N -0.617 120.088 120.570 0.225 0.000 2.315 202 I HA -0.038 4.132 4.170 0.000 0.000 0.248 202 I C 2.394 178.700 176.117 0.315 0.000 1.117 202 I CA 0.621 62.086 61.300 0.275 0.000 1.404 202 I CB -0.330 37.879 38.000 0.348 0.000 1.071 202 I HN 0.030 nan 8.210 nan 0.000 0.419 203 F N 1.436 121.502 119.950 0.193 0.000 2.250 203 F HA -0.133 4.394 4.527 0.000 0.000 0.301 203 F C 2.442 178.336 175.800 0.157 0.000 1.077 203 F CA 1.509 59.600 58.000 0.153 0.000 1.348 203 F CB -0.657 38.383 39.000 0.066 0.000 1.040 203 F HN 0.038 nan 8.300 nan 0.000 0.509 204 G N -0.315 108.662 108.800 0.295 0.000 2.425 204 G HA2 -0.167 3.793 3.960 0.000 0.000 0.213 204 G HA3 -0.167 3.793 3.960 0.000 0.000 0.213 204 G C 1.551 176.548 174.900 0.162 0.000 1.201 204 G CA 0.481 45.695 45.100 0.191 0.000 0.799 204 G HN 0.179 nan 8.290 nan 0.000 0.534 205 L N -0.872 120.433 121.223 0.138 0.000 2.079 205 L HA -0.011 4.329 4.340 0.000 0.000 0.210 205 L C 2.539 179.438 176.870 0.049 0.000 1.081 205 L CA 1.221 56.098 54.840 0.062 0.000 0.752 205 L CB -0.478 41.590 42.059 0.014 0.000 0.896 205 L HN 0.375 nan 8.230 nan 0.000 0.433 206 W N -0.890 120.414 121.300 0.007 0.000 2.358 206 W HA -0.233 4.427 4.660 0.000 0.000 0.303 206 W C 2.552 179.081 176.519 0.017 0.000 1.208 206 W CA 1.579 58.913 57.345 -0.018 0.000 1.274 206 W CB -0.259 29.144 29.460 -0.096 0.000 1.138 206 W HN 0.132 nan 8.180 nan 0.000 0.515 207 A N -0.107 122.886 122.820 0.287 0.000 1.872 207 A HA 0.005 4.325 4.320 0.000 0.000 0.214 207 A C 2.189 179.861 177.584 0.146 0.000 1.187 207 A CA 1.758 53.916 52.037 0.202 0.000 0.614 207 A CB -1.555 17.547 19.000 0.171 0.000 0.826 207 A HN 0.302 nan 8.150 nan 0.000 0.442 208 G N 0.128 108.995 108.800 0.111 0.000 2.440 208 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 208 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 208 G C 1.527 176.463 174.900 0.060 0.000 1.154 208 G CA 1.227 46.369 45.100 0.070 0.000 0.767 208 G HN 0.463 nan 8.290 nan 0.000 0.552 209 I N 0.264 120.860 120.570 0.044 0.000 2.252 209 I HA -0.076 4.094 4.170 0.000 0.000 0.245 209 I C 2.646 178.806 176.117 0.071 0.000 1.102 209 I CA 0.580 61.888 61.300 0.015 0.000 1.385 209 I CB -0.156 37.801 38.000 -0.071 0.000 1.064 209 I HN 0.111 nan 8.210 nan 0.000 0.414 210 L N 0.429 121.736 121.223 0.138 0.000 2.131 210 L HA -0.170 4.170 4.340 0.000 0.000 0.210 210 L C 2.774 179.841 176.870 0.329 0.000 1.092 210 L CA 1.092 56.083 54.840 0.252 0.000 0.759 210 L CB -0.679 41.575 42.059 0.326 0.000 0.903 210 L HN 0.236 nan 8.230 nan 0.000 0.435 211 A N -0.428 122.523 122.820 0.218 0.000 1.969 211 A HA -0.156 4.164 4.320 0.000 0.000 0.218 211 A C 2.346 180.053 177.584 0.204 0.000 1.169 211 A CA 2.115 54.270 52.037 0.198 0.000 0.635 211 A CB -0.694 18.375 19.000 0.114 0.000 0.810 211 A HN 0.374 nan 8.150 nan 0.000 0.445 212 T N -0.510 114.128 114.554 0.139 0.000 2.896 212 T HA 0.041 4.391 4.350 0.000 0.000 0.263 212 T C 1.949 176.740 174.700 0.151 0.000 1.050 212 T CA 1.120 63.290 62.100 0.116 0.000 1.140 212 T CB -0.408 68.485 68.868 0.042 0.000 0.877 212 T HN 0.537 nan 8.240 nan 0.000 0.457 213 G N 0.424 109.288 108.800 0.107 0.000 2.402 213 G HA2 -0.092 3.868 3.960 0.000 0.000 0.216 213 G HA3 -0.092 3.868 3.960 0.000 0.000 0.216 213 G C 1.155 176.029 174.900 -0.043 0.000 1.162 213 G CA 0.172 45.273 45.100 0.001 0.000 0.777 213 G HN 0.442 nan 8.290 nan 0.000 0.539 214 F N -0.914 119.081 119.950 0.075 0.000 2.558 214 F HA 0.158 4.685 4.527 0.000 0.000 0.298 214 F C 2.131 177.981 175.800 0.084 0.000 1.119 214 F CA 0.229 58.268 58.000 0.066 0.000 1.451 214 F CB -0.114 38.929 39.000 0.072 0.000 1.091 214 F HN 0.215 nan 8.300 nan 0.000 0.563 215 Y N 0.606 121.001 120.300 0.158 0.000 2.314 215 Y HA -0.183 4.367 4.550 0.000 0.000 0.293 215 Y C 2.422 178.350 175.900 0.046 0.000 1.129 215 Y CA 1.543 59.697 58.100 0.090 0.000 1.201 215 Y CB -0.378 38.121 38.460 0.066 0.000 0.999 215 Y HN 0.040 nan 8.280 nan 0.000 0.541 216 Q N -0.163 119.687 119.800 0.083 0.000 2.436 216 Q HA -0.188 4.152 4.340 0.000 0.000 0.209 216 Q C 1.654 177.602 176.000 -0.086 0.000 0.965 216 Q CA 1.171 56.965 55.803 -0.014 0.000 0.910 216 Q CB 0.122 28.870 28.738 0.016 0.000 0.980 216 Q HN 0.490 nan 8.270 nan 0.000 0.491 217 E N -0.270 119.882 120.200 -0.080 0.000 2.170 217 E HA -0.089 4.261 4.350 0.000 0.000 0.191 217 E C 1.745 178.297 176.600 -0.080 0.000 0.981 217 E CA 1.023 57.379 56.400 -0.074 0.000 0.830 217 E CB 0.015 29.690 29.700 -0.042 0.000 0.775 217 E HN 0.333 nan 8.360 nan 0.000 0.470 218 V N 0.689 120.526 119.914 -0.129 0.000 3.217 218 V HA 0.006 4.126 4.120 0.000 0.000 0.264 218 V C 2.031 177.998 176.094 -0.211 0.000 1.135 218 V CA 1.460 63.661 62.300 -0.165 0.000 1.142 218 V CB -0.395 31.304 31.823 -0.208 0.000 0.754 218 V HN 0.014 nan 8.190 nan 0.000 0.484 219 R N -0.519 119.838 120.500 -0.239 0.000 2.310 219 R HA 0.097 4.437 4.340 0.000 0.000 0.202 219 R C 2.020 178.263 176.300 -0.095 0.000 0.933 219 R CA 0.118 56.110 56.100 -0.180 0.000 1.054 219 R CB 0.149 30.346 30.300 -0.172 0.000 0.985 219 R HN 0.584 nan 8.270 nan 0.000 0.489 220 R N -0.806 119.645 120.500 -0.082 0.000 2.236 220 R HA 0.036 4.376 4.340 0.000 0.000 0.208 220 R C 1.574 177.847 176.300 -0.044 0.000 1.036 220 R CA 0.853 56.921 56.100 -0.054 0.000 1.001 220 R CB -0.156 30.116 30.300 -0.048 0.000 0.896 220 R HN 0.129 nan 8.270 nan 0.000 0.464 221 G N -0.752 108.018 108.800 -0.050 0.000 3.379 221 G HA2 -0.043 3.917 3.960 0.000 0.000 0.253 221 G HA3 -0.043 3.917 3.960 0.000 0.000 0.253 221 G C -0.267 174.612 174.900 -0.034 0.000 1.262 221 G CA -0.141 44.937 45.100 -0.038 0.000 0.959 221 G HN 0.088 nan 8.290 nan 0.000 0.524 222 D N -0.679 119.700 120.400 -0.034 0.000 2.643 222 D HA 0.328 4.968 4.640 0.000 0.000 0.244 222 D C 0.932 177.222 176.300 -0.017 0.000 1.257 222 D CA -0.142 53.844 54.000 -0.024 0.000 0.831 222 D CB -0.142 40.643 40.800 -0.025 0.000 1.043 222 D HN 0.253 nan 8.370 nan 0.000 0.488 223 F N -1.001 118.939 119.950 -0.017 0.000 2.915 223 F HA 0.543 5.070 4.527 0.000 0.000 0.347 223 F C 1.260 177.053 175.800 -0.011 0.000 1.104 223 F CA 0.123 58.115 58.000 -0.012 0.000 1.126 223 F CB 0.090 39.082 39.000 -0.013 0.000 1.145 223 F HN 0.029 nan 8.300 nan 0.000 0.541 224 V N -1.360 118.547 119.914 -0.012 0.000 3.440 224 V HA 0.625 4.745 4.120 0.000 0.000 0.301 224 V C 0.794 176.883 176.094 -0.008 0.000 1.555 224 V CA 1.335 63.629 62.300 -0.009 0.000 1.095 224 V CB -0.152 31.665 31.823 -0.009 0.000 0.936 224 V HN 0.864 nan 8.190 nan 0.000 0.452 225 R N -0.884 119.610 120.500 -0.010 0.000 2.532 225 R HA 0.533 4.873 4.340 0.000 0.000 0.312 225 R C 0.686 176.982 176.300 -0.007 0.000 0.923 225 R CA 1.687 57.782 56.100 -0.008 0.000 1.115 225 R CB -0.969 29.324 30.300 -0.011 0.000 1.703 225 R HN 1.496 nan 8.270 nan 0.000 0.498 226 N N -2.562 116.133 118.700 -0.007 0.000 2.110 226 N HA 0.318 5.058 4.740 0.000 0.000 0.230 226 N C 0.917 176.425 175.510 -0.003 0.000 1.353 226 N CA 0.889 53.936 53.050 -0.004 0.000 0.807 226 N CB -0.391 38.093 38.487 -0.005 0.000 1.244 226 N HN 1.054 nan 8.380 nan 0.000 0.504 227 W N -1.853 119.444 121.300 -0.004 0.000 2.120 227 W HA 0.585 5.245 4.660 0.000 0.000 0.227 227 W C 1.439 177.957 176.519 -0.003 0.000 0.910 227 W CA 1.671 59.014 57.345 -0.003 0.000 1.111 227 W CB 0.006 29.464 29.460 -0.004 0.000 0.887 227 W HN 0.781 nan 8.180 nan 0.000 0.598 228 Q N -0.274 119.524 119.800 -0.003 0.000 2.245 228 Q HA 0.580 4.920 4.340 0.000 0.000 0.236 228 Q C 1.636 177.635 176.000 -0.002 0.000 0.842 228 Q CA 1.253 57.054 55.803 -0.003 0.000 0.945 228 Q CB 0.025 28.761 28.738 -0.004 0.000 1.122 228 Q HN 1.419 nan 8.270 nan 0.000 0.506 229 L N -1.336 119.886 121.223 -0.002 0.000 2.959 229 L HA 0.867 5.207 4.340 0.000 0.000 0.259 229 L C 1.190 178.060 176.870 -0.001 0.000 1.185 229 L CA 0.966 55.805 54.840 -0.001 0.000 0.998 229 L CB 0.220 42.278 42.059 -0.002 0.000 1.337 229 L HN 0.907 nan 8.230 nan 0.000 0.555 230 V N -1.610 118.304 119.914 -0.000 0.000 3.028 230 V HA 0.843 4.963 4.120 0.000 0.000 0.418 230 V C 0.351 176.445 176.094 0.001 0.000 1.433 230 V CA 0.310 62.611 62.300 0.001 0.000 1.543 230 V CB -0.008 31.815 31.823 0.001 0.000 1.329 230 V HN 0.891 nan 8.190 nan 0.000 0.646 231 A N 0.000 122.820 122.820 0.000 0.000 2.254 231 A HA 0.000 4.320 4.320 0.000 0.000 0.244 231 A CA 0.000 52.037 52.037 0.000 0.000 0.836 231 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 231 A HN 0.000 nan 8.150 nan 0.000 0.486