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 2q4v_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVRIREAKEG DCGDILRLIR ELAEFEKLXX XXKISEEALR ADGFGDNPFY DATA SEQUENCE HCLVAEILXX XXXXXGPCVV GYGIYYFIYS TWKGRTIYLE DIYVXPEYRG DATA SEQUENCE QGIGSKIIKK VAEVALDKGC SQFRLAVLDW NQRAXDLYKA LGAQDLTEAE DATA SEQUENCE GWHFFCFQGE ATRKLAG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.593 174.600 -0.012 0.000 1.055 3 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 3 S CB 0.000 63.200 63.200 0.001 0.000 0.593 4 V N 1.579 121.485 119.914 -0.012 0.000 2.715 4 V HA 0.852 4.972 4.120 0.000 0.000 0.310 4 V C -0.133 175.954 176.094 -0.012 0.000 1.054 4 V CA -0.827 61.460 62.300 -0.023 0.000 0.928 4 V CB 1.740 33.547 31.823 -0.026 0.000 1.007 4 V HN 1.104 nan 8.190 nan 0.000 0.437 5 R N 3.541 124.034 120.500 -0.012 0.000 2.538 5 R HA 0.656 4.996 4.340 0.000 0.000 0.292 5 R C -1.718 174.586 176.300 0.006 0.000 1.008 5 R CA -0.783 55.317 56.100 -0.001 0.000 0.896 5 R CB 1.622 31.924 30.300 0.002 0.000 1.187 5 R HN 0.438 nan 8.270 nan 0.000 0.440 6 I N 4.658 125.234 120.570 0.010 0.000 2.297 6 I HA 0.311 4.481 4.170 0.000 0.000 0.291 6 I C 0.304 176.439 176.117 0.031 0.000 1.033 6 I CA -0.396 60.917 61.300 0.022 0.000 1.253 6 I CB 0.438 38.446 38.000 0.014 0.000 1.396 6 I HN 0.777 nan 8.210 nan 0.000 0.476 7 R N 3.840 124.368 120.500 0.048 0.000 2.854 7 R HA 0.595 4.935 4.340 0.000 0.000 0.271 7 R C -0.328 176.021 176.300 0.082 0.000 0.994 7 R CA -0.901 55.231 56.100 0.054 0.000 0.945 7 R CB 1.908 32.236 30.300 0.046 0.000 1.194 7 R HN 0.505 nan 8.270 nan 0.000 0.476 8 E N 1.373 121.624 120.200 0.084 0.000 2.392 8 E HA 0.205 4.555 4.350 0.000 0.000 0.264 8 E C -0.513 176.157 176.600 0.118 0.000 1.024 8 E CA -0.231 56.231 56.400 0.104 0.000 0.903 8 E CB 0.883 30.633 29.700 0.082 0.000 0.963 8 E HN 0.631 nan 8.360 nan 0.000 0.432 9 A N 4.469 127.376 122.820 0.145 0.000 2.366 9 A HA 0.289 4.609 4.320 0.000 0.000 0.249 9 A C -0.343 177.455 177.584 0.357 0.000 1.084 9 A CA -0.035 52.135 52.037 0.222 0.000 0.794 9 A CB 0.538 19.695 19.000 0.261 0.000 1.034 9 A HN 0.678 nan 8.150 nan 0.000 0.491 10 K N -0.050 120.546 120.400 0.327 0.000 2.395 10 K HA 0.286 4.606 4.320 0.000 0.000 0.247 10 K C 0.327 176.830 176.600 -0.162 0.000 0.973 10 K CA -0.719 55.704 56.287 0.228 0.000 0.828 10 K CB 1.861 34.401 32.500 0.066 0.000 1.272 10 K HN 0.768 nan 8.250 nan 0.000 0.439 11 E N 0.631 120.380 120.200 -0.750 0.000 2.233 11 E HA -0.222 4.128 4.350 0.000 0.000 0.199 11 E C 1.610 177.968 176.600 -0.404 0.000 1.004 11 E CA 1.489 57.292 56.400 -0.995 0.000 0.819 11 E CB -0.110 29.149 29.700 -0.736 0.000 0.738 11 E HN 0.877 nan 8.360 nan 0.000 0.478 12 G N 1.077 109.746 108.800 -0.218 0.000 2.509 12 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 12 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 12 G C 0.980 175.843 174.900 -0.063 0.000 1.124 12 G CA 0.540 45.573 45.100 -0.112 0.000 0.776 12 G HN 0.164 nan 8.290 nan 0.000 0.547 13 D N -0.389 119.991 120.400 -0.034 0.000 2.339 13 D HA 0.037 4.677 4.640 0.000 0.000 0.217 13 D C 1.852 178.167 176.300 0.025 0.000 1.050 13 D CA -0.081 53.931 54.000 0.020 0.000 0.856 13 D CB 0.093 40.939 40.800 0.077 0.000 0.922 13 D HN 0.234 nan 8.370 nan 0.000 0.518 14 C N 0.895 120.191 119.300 -0.007 0.000 2.419 14 C HA -0.021 4.439 4.460 0.000 0.000 0.283 14 C C 2.677 177.667 174.990 -0.000 0.000 1.373 14 C CA 0.917 59.949 59.018 0.022 0.000 1.781 14 C CB -1.078 26.661 27.740 -0.001 0.000 1.886 14 C HN 0.451 nan 8.230 nan 0.000 0.520 15 G N 0.380 109.172 108.800 -0.013 0.000 2.394 15 G HA2 -0.153 3.807 3.960 0.000 0.000 0.215 15 G HA3 -0.153 3.807 3.960 0.000 0.000 0.215 15 G C 1.275 176.168 174.900 -0.012 0.000 1.165 15 G CA 0.840 45.932 45.100 -0.012 0.000 0.784 15 G HN 0.469 nan 8.290 nan 0.000 0.535 16 D N 0.736 121.133 120.400 -0.004 0.000 2.144 16 D HA -0.054 4.586 4.640 0.000 0.000 0.200 16 D C 2.573 178.853 176.300 -0.033 0.000 0.978 16 D CA 0.482 54.483 54.000 0.002 0.000 0.833 16 D CB -0.050 40.764 40.800 0.023 0.000 0.961 16 D HN 0.349 nan 8.370 nan 0.000 0.470 17 I N 0.685 121.217 120.570 -0.063 0.000 2.286 17 I HA -0.243 3.927 4.170 0.000 0.000 0.248 17 I C 2.399 178.371 176.117 -0.242 0.000 1.115 17 I CA 0.458 61.636 61.300 -0.203 0.000 1.392 17 I CB -0.126 37.797 38.000 -0.129 0.000 1.065 17 I HN 0.000 nan 8.210 nan 0.000 0.418 18 L N 1.081 122.234 121.223 -0.117 0.000 2.046 18 L HA -0.171 4.169 4.340 0.000 0.000 0.208 18 L C 2.570 179.387 176.870 -0.089 0.000 1.077 18 L CA 1.790 56.574 54.840 -0.094 0.000 0.747 18 L CB -0.588 41.445 42.059 -0.042 0.000 0.896 18 L HN 0.063 nan 8.230 nan 0.000 0.432 19 R N -0.921 119.544 120.500 -0.059 0.000 2.120 19 R HA -0.070 4.270 4.340 0.000 0.000 0.234 19 R C 2.160 178.435 176.300 -0.042 0.000 1.123 19 R CA 1.460 57.543 56.100 -0.030 0.000 0.975 19 R CB -0.363 29.941 30.300 0.007 0.000 0.866 19 R HN 0.396 nan 8.270 nan 0.000 0.446 20 L N -0.077 121.101 121.223 -0.075 0.000 2.341 20 L HA -0.029 4.311 4.340 0.000 0.000 0.214 20 L C 2.108 178.904 176.870 -0.123 0.000 1.115 20 L CA 0.635 55.451 54.840 -0.041 0.000 0.820 20 L CB -0.139 42.004 42.059 0.141 0.000 0.944 20 L HN 0.153 nan 8.230 nan 0.000 0.452 21 I N -0.259 120.192 120.570 -0.197 0.000 2.286 21 I HA -0.222 3.948 4.170 0.000 0.000 0.245 21 I C 2.459 178.536 176.117 -0.067 0.000 1.104 21 I CA 1.163 62.409 61.300 -0.091 0.000 1.397 21 I CB -0.131 37.797 38.000 -0.120 0.000 1.072 21 I HN 0.177 nan 8.210 nan 0.000 0.417 22 R N 0.287 120.741 120.500 -0.077 0.000 2.280 22 R HA -0.078 4.262 4.340 0.000 0.000 0.207 22 R C 1.843 178.102 176.300 -0.068 0.000 1.043 22 R CA 0.566 56.636 56.100 -0.049 0.000 1.006 22 R CB 0.032 30.315 30.300 -0.029 0.000 0.885 22 R HN 0.389 nan 8.270 nan 0.000 0.467 23 E N 0.663 120.760 120.200 -0.171 0.000 2.038 23 E HA -0.106 4.244 4.350 0.000 0.000 0.190 23 E C 1.924 178.323 176.600 -0.336 0.000 0.967 23 E CA 0.448 56.698 56.400 -0.250 0.000 0.816 23 E CB -0.457 28.992 29.700 -0.417 0.000 0.784 23 E HN 0.080 nan 8.360 nan 0.000 0.456 24 L N 1.720 122.500 121.223 -0.739 0.000 1.997 24 L HA -0.207 4.133 4.340 0.000 0.000 0.216 24 L C 2.263 179.197 176.870 0.106 0.000 1.074 24 L CA 2.548 57.201 54.840 -0.313 0.000 0.763 24 L CB -0.961 40.993 42.059 -0.175 0.000 0.890 24 L HN 0.106 nan 8.230 nan 0.000 0.434 25 A N -0.978 121.877 122.820 0.058 0.000 1.940 25 A HA -0.261 4.059 4.320 0.000 0.000 0.219 25 A C 2.241 179.901 177.584 0.128 0.000 1.176 25 A CA 1.764 53.867 52.037 0.110 0.000 0.631 25 A CB -0.780 18.257 19.000 0.061 0.000 0.814 25 A HN 0.600 nan 8.150 nan 0.000 0.446 26 E N -0.775 119.483 120.200 0.096 0.000 2.153 26 E HA -0.164 4.186 4.350 0.000 0.000 0.194 26 E C 1.538 178.223 176.600 0.142 0.000 0.988 26 E CA 1.306 57.759 56.400 0.089 0.000 0.811 26 E CB -0.503 29.238 29.700 0.068 0.000 0.746 26 E HN 0.602 nan 8.360 nan 0.000 0.466 27 F N 1.202 121.209 119.950 0.095 0.000 2.128 27 F HA 0.006 4.533 4.527 0.000 0.000 0.295 27 F C 1.799 177.747 175.800 0.247 0.000 1.100 27 F CA 1.591 59.695 58.000 0.173 0.000 1.260 27 F CB 0.048 39.214 39.000 0.278 0.000 1.009 27 F HN 0.023 nan 8.300 nan 0.000 0.476 28 E N 0.396 120.882 120.200 0.476 0.000 2.482 28 E HA -0.062 4.288 4.350 0.000 0.000 0.196 28 E C -0.327 176.456 176.600 0.305 0.000 1.047 28 E CA 0.307 57.030 56.400 0.539 0.000 0.869 28 E CB -0.082 29.884 29.700 0.442 0.000 0.836 28 E HN 0.306 nan 8.360 nan 0.000 0.520 29 K N 0.591 121.063 120.400 0.119 0.000 5.910 29 K HA -0.202 4.118 4.320 0.000 0.000 0.496 29 K C -0.542 176.098 176.600 0.067 0.000 1.222 29 K CA 0.169 56.476 56.287 0.032 0.000 1.422 29 K CB -1.382 31.072 32.500 -0.077 0.000 1.780 29 K HN 0.177 nan 8.250 nan 0.000 0.384 36 I N 3.389 123.949 120.570 -0.016 0.000 2.563 36 I HA 0.159 4.329 4.170 0.000 0.000 0.276 36 I C 0.350 176.465 176.117 -0.003 0.000 1.074 36 I CA -0.565 60.727 61.300 -0.012 0.000 1.124 36 I CB 1.617 39.596 38.000 -0.035 0.000 1.225 36 I HN 0.065 nan 8.210 nan 0.000 0.482 37 S N 2.975 118.680 115.700 0.007 0.000 2.617 37 S HA 0.137 4.607 4.470 0.000 0.000 0.259 37 S C 1.184 175.795 174.600 0.019 0.000 1.301 37 S CA -0.192 58.013 58.200 0.008 0.000 0.984 37 S CB 1.542 64.747 63.200 0.009 0.000 0.954 37 S HN 0.714 nan 8.310 nan 0.000 0.572 38 E N 0.465 120.673 120.200 0.013 0.000 2.097 38 E HA -0.283 4.067 4.350 0.000 0.000 0.196 38 E C 1.952 178.573 176.600 0.035 0.000 1.000 38 E CA 1.672 58.084 56.400 0.020 0.000 0.804 38 E CB -0.314 29.388 29.700 0.002 0.000 0.740 38 E HN 0.885 nan 8.360 nan 0.000 0.454 39 E N -0.136 120.080 120.200 0.026 0.000 2.130 39 E HA -0.273 4.077 4.350 0.000 0.000 0.196 39 E C 1.856 178.494 176.600 0.063 0.000 0.998 39 E CA 1.288 57.708 56.400 0.033 0.000 0.806 39 E CB -0.182 29.532 29.700 0.024 0.000 0.738 39 E HN 0.352 nan 8.360 nan 0.000 0.459 40 A N 0.439 123.300 122.820 0.068 0.000 1.873 40 A HA -0.152 4.168 4.320 0.000 0.000 0.215 40 A C 2.069 179.756 177.584 0.171 0.000 1.186 40 A CA 1.284 53.380 52.037 0.098 0.000 0.616 40 A CB -0.594 18.444 19.000 0.064 0.000 0.823 40 A HN 0.267 nan 8.150 nan 0.000 0.442 41 L N -0.215 121.113 121.223 0.174 0.000 1.990 41 L HA -0.215 4.125 4.340 0.000 0.000 0.213 41 L C 2.726 179.831 176.870 0.391 0.000 1.072 41 L CA 2.199 57.219 54.840 0.301 0.000 0.755 41 L CB -0.696 41.504 42.059 0.234 0.000 0.889 41 L HN 0.327 nan 8.230 nan 0.000 0.432 42 R N -0.785 119.863 120.500 0.246 0.000 2.075 42 R HA -0.052 4.288 4.340 0.000 0.000 0.232 42 R C 2.192 178.625 176.300 0.221 0.000 1.126 42 R CA 1.146 57.373 56.100 0.212 0.000 0.963 42 R CB -0.686 29.601 30.300 -0.021 0.000 0.858 42 R HN 0.375 nan 8.270 nan 0.000 0.435 43 A N 1.061 123.978 122.820 0.161 0.000 2.186 43 A HA -0.185 4.135 4.320 0.000 0.000 0.219 43 A C 0.833 178.514 177.584 0.162 0.000 1.159 43 A CA 1.797 53.915 52.037 0.135 0.000 0.680 43 A CB -0.067 19.001 19.000 0.113 0.000 0.787 43 A HN 0.290 nan 8.150 nan 0.000 0.467 44 D N -2.922 117.604 120.400 0.211 0.000 2.135 44 D HA 0.046 4.686 4.640 0.000 0.000 0.318 44 D C 1.841 178.053 176.300 -0.146 0.000 1.109 44 D CA 0.800 54.904 54.000 0.172 0.000 0.952 44 D CB -0.947 40.127 40.800 0.456 0.000 1.816 44 D HN 0.307 nan 8.370 nan 0.000 0.528 45 G N -0.291 108.373 108.800 -0.226 0.000 2.535 45 G HA2 -0.075 3.885 3.960 0.000 0.000 0.218 45 G HA3 -0.075 3.885 3.960 0.000 0.000 0.218 45 G C 0.824 175.164 174.900 -0.934 0.000 1.122 45 G CA 0.793 45.340 45.100 -0.922 0.000 0.769 45 G HN 0.177 nan 8.290 nan 0.000 0.549 46 F N -1.385 118.444 119.950 -0.202 0.000 2.244 46 F HA 0.282 4.809 4.527 -0.000 0.000 0.272 46 F C 2.436 178.152 175.800 -0.139 0.000 0.882 46 F CA -0.214 57.694 58.000 -0.154 0.000 1.101 46 F CB -0.685 38.259 39.000 -0.094 0.000 1.097 46 F HN 0.113 nan 8.300 nan 0.000 0.762 47 G N 0.485 109.357 108.800 0.120 0.000 3.761 47 G HA2 -0.495 3.465 3.960 0.000 0.000 0.287 47 G HA3 -0.495 3.465 3.960 0.000 0.000 0.287 47 G C 0.960 175.850 174.900 -0.016 0.000 1.028 47 G CA 2.711 47.828 45.100 0.029 0.000 0.969 47 G HN 0.467 nan 8.290 nan 0.000 1.348 48 D N -3.100 117.253 120.400 -0.078 0.000 1.926 48 D HA 0.003 4.643 4.640 0.000 0.000 0.677 48 D C -0.020 176.192 176.300 -0.146 0.000 0.730 48 D CA 0.197 54.144 54.000 -0.087 0.000 1.200 48 D CB -0.309 40.457 40.800 -0.056 0.000 1.355 48 D HN 0.299 nan 8.370 nan 0.000 0.422 49 N N 2.157 120.722 118.700 -0.226 0.000 2.757 49 N HA 0.265 5.005 4.740 0.000 0.000 0.296 49 N C -2.689 172.420 175.510 -0.669 0.000 1.874 49 N CA -0.798 52.030 53.050 -0.370 0.000 0.885 49 N CB 1.535 39.815 38.487 -0.346 0.000 1.242 49 N HN 0.262 nan 8.380 nan 0.000 0.488 50 P HA 0.066 nan 4.420 nan 0.000 0.267 50 P C -0.045 177.051 177.300 -0.341 0.000 1.205 50 P CA -0.083 62.767 63.100 -0.417 0.000 0.765 50 P CB 0.523 32.056 31.700 -0.278 0.000 0.828 51 F N 2.174 122.119 119.950 -0.009 0.000 2.749 51 F HA 0.190 4.717 4.527 0.000 0.000 0.300 51 F C 0.796 176.630 175.800 0.057 0.000 1.103 51 F CA 0.059 58.102 58.000 0.071 0.000 1.342 51 F CB -0.269 38.795 39.000 0.105 0.000 1.098 51 F HN 0.315 nan 8.300 nan 0.000 0.586 52 Y N -2.422 117.874 120.300 -0.006 0.000 2.558 52 Y HA 0.653 5.203 4.550 0.000 0.000 0.333 52 Y C -1.154 174.607 175.900 -0.232 0.000 1.125 52 Y CA -1.818 56.134 58.100 -0.246 0.000 1.039 52 Y CB 0.698 39.126 38.460 -0.053 0.000 1.331 52 Y HN -0.103 nan 8.280 nan 0.000 0.456 53 H N 0.952 119.713 119.070 -0.514 0.000 2.906 53 H HA 0.903 5.459 4.556 -0.000 0.000 0.337 53 H C -0.688 174.348 175.328 -0.485 0.000 1.257 53 H CA -1.358 54.321 56.048 -0.615 0.000 1.192 53 H CB 1.608 31.017 29.762 -0.589 0.000 1.912 53 H HN 1.147 nan 8.280 nan 0.000 0.573 54 C N -0.446 118.805 119.300 -0.081 0.000 3.275 54 C HA 0.681 5.141 4.460 0.000 0.000 0.340 54 C C -0.867 174.235 174.990 0.186 0.000 1.366 54 C CA -1.116 57.971 59.018 0.115 0.000 1.227 54 C CB 0.489 28.343 27.740 0.191 0.000 1.512 54 C HN 0.650 nan 8.230 nan 0.000 0.461 55 L N 1.344 122.701 121.223 0.224 0.000 2.319 55 L HA 0.908 5.248 4.340 0.000 0.000 0.267 55 L C -0.357 176.629 176.870 0.193 0.000 1.011 55 L CA -0.740 54.207 54.840 0.179 0.000 0.818 55 L CB 1.880 44.026 42.059 0.145 0.000 1.316 55 L HN 0.771 nan 8.230 nan 0.000 0.432 56 V N -0.485 119.520 119.914 0.151 0.000 2.380 56 V HA 0.677 4.797 4.120 0.000 0.000 0.272 56 V C 0.252 176.403 176.094 0.095 0.000 1.011 56 V CA -0.968 61.422 62.300 0.151 0.000 0.826 56 V CB 0.945 32.849 31.823 0.134 0.000 1.040 56 V HN 0.810 nan 8.190 nan 0.000 0.441 57 A N 3.896 126.767 122.820 0.085 0.000 2.563 57 A HA 0.357 4.677 4.320 0.000 0.000 0.256 57 A C 0.443 178.025 177.584 -0.002 0.000 1.056 57 A CA 0.832 52.886 52.037 0.028 0.000 0.775 57 A CB -0.125 18.881 19.000 0.011 0.000 0.973 57 A HN 1.252 nan 8.150 nan 0.000 0.516 58 E N 4.014 124.202 120.200 -0.020 0.000 2.241 58 E HA 0.456 4.806 4.350 0.000 0.000 0.263 58 E C -0.915 175.648 176.600 -0.062 0.000 0.882 58 E CA -0.895 55.482 56.400 -0.039 0.000 0.769 58 E CB 0.875 30.572 29.700 -0.006 0.000 1.185 58 E HN 0.486 nan 8.360 nan 0.000 0.415 59 I N 4.461 124.968 120.570 -0.105 0.000 2.638 59 I HA 0.201 4.371 4.170 0.000 0.000 0.286 59 I C 0.587 176.675 176.117 -0.049 0.000 1.088 59 I CA -0.240 61.002 61.300 -0.096 0.000 1.397 59 I CB 0.315 38.228 38.000 -0.145 0.000 1.414 59 I HN 0.671 nan 8.210 nan 0.000 0.566 69 P HA 0.386 nan 4.420 nan 0.000 0.261 69 P C 0.032 177.324 177.300 -0.012 0.000 1.203 69 P CA 0.053 63.146 63.100 -0.012 0.000 0.767 69 P CB 0.034 31.730 31.700 -0.006 0.000 0.785 70 C N 1.012 120.296 119.300 -0.028 0.000 3.086 70 C HA 0.521 4.981 4.460 0.000 0.000 0.311 70 C C -0.293 174.675 174.990 -0.036 0.000 1.260 70 C CA -1.003 58.002 59.018 -0.021 0.000 1.426 70 C CB 0.824 28.558 27.740 -0.011 0.000 1.826 70 C HN 0.295 nan 8.230 nan 0.000 0.474 71 V N 3.108 123.019 119.914 -0.005 0.000 2.479 71 V HA 0.348 4.468 4.120 0.000 0.000 0.281 71 V C 0.941 177.038 176.094 0.007 0.000 1.031 71 V CA 0.545 62.853 62.300 0.013 0.000 1.038 71 V CB 1.027 32.879 31.823 0.047 0.000 0.981 71 V HN 1.266 nan 8.190 nan 0.000 0.478 72 V N 2.358 122.254 119.914 -0.030 0.000 2.804 72 V HA 0.910 5.030 4.120 0.000 0.000 0.360 72 V C 0.322 176.436 176.094 0.034 0.000 1.282 72 V CA 0.310 62.574 62.300 -0.059 0.000 1.274 72 V CB -0.193 31.407 31.823 -0.373 0.000 1.415 72 V HN 1.320 nan 8.190 nan 0.000 0.610 73 G N 0.586 109.481 108.800 0.158 0.000 2.326 73 G HA2 0.399 4.359 3.960 0.000 0.000 0.413 73 G HA3 0.399 4.359 3.960 0.000 0.000 0.413 73 G C -1.393 173.705 174.900 0.329 0.000 1.444 73 G CA -0.104 45.137 45.100 0.236 0.000 1.002 73 G HN 1.826 nan 8.290 nan 0.000 0.649 74 Y N -1.809 118.580 120.300 0.148 0.000 2.670 74 Y HA 0.869 5.419 4.550 -0.000 0.000 0.334 74 Y C -0.014 175.962 175.900 0.126 0.000 1.185 74 Y CA -1.371 56.806 58.100 0.127 0.000 1.053 74 Y CB 1.292 39.833 38.460 0.135 0.000 1.298 74 Y HN 1.720 nan 8.280 nan 0.000 0.459 75 G N 1.893 110.749 108.800 0.094 0.000 2.739 75 G HA2 0.625 4.585 3.960 0.000 0.000 0.291 75 G HA3 0.625 4.585 3.960 0.000 0.000 0.291 75 G C -1.943 173.080 174.900 0.206 0.000 1.478 75 G CA -0.720 44.384 45.100 0.007 0.000 1.062 75 G HN 0.722 nan 8.290 nan 0.000 0.532 76 I N 1.939 122.628 120.570 0.198 0.000 2.530 76 I HA 0.609 4.779 4.170 0.000 0.000 0.297 76 I C -0.319 175.893 176.117 0.158 0.000 1.011 76 I CA -1.149 60.285 61.300 0.224 0.000 1.107 76 I CB 2.169 40.352 38.000 0.305 0.000 1.285 76 I HN 0.692 nan 8.210 nan 0.000 0.436 77 Y N 4.688 124.999 120.300 0.017 0.000 2.715 77 Y HA 0.790 5.340 4.550 0.000 0.000 0.331 77 Y C -1.607 174.190 175.900 -0.172 0.000 1.197 77 Y CA -1.369 56.618 58.100 -0.189 0.000 1.079 77 Y CB 1.192 39.479 38.460 -0.288 0.000 1.298 77 Y HN 0.486 nan 8.280 nan 0.000 0.477 78 Y N -1.725 118.552 120.300 -0.038 0.000 2.624 78 Y HA 0.699 5.249 4.550 0.000 0.000 0.334 78 Y C -2.148 173.661 175.900 -0.152 0.000 1.155 78 Y CA -2.638 55.336 58.100 -0.210 0.000 1.046 78 Y CB 0.775 39.198 38.460 -0.060 0.000 1.316 78 Y HN 0.517 nan 8.280 nan 0.000 0.457 79 F N 3.412 123.572 119.950 0.350 0.000 2.411 79 F HA 0.632 5.159 4.527 -0.000 0.000 0.350 79 F C 0.639 176.634 175.800 0.325 0.000 1.114 79 F CA -0.607 57.570 58.000 0.296 0.000 1.135 79 F CB 0.788 39.930 39.000 0.236 0.000 1.120 79 F HN 0.615 nan 8.300 nan 0.000 0.495 80 I N -0.012 120.834 120.570 0.460 0.000 4.039 80 I HA 0.688 4.858 4.170 0.000 0.000 0.245 80 I C -1.751 174.637 176.117 0.452 0.000 1.135 80 I CA -1.168 60.371 61.300 0.398 0.000 1.354 80 I CB 1.699 39.910 38.000 0.352 0.000 1.382 80 I HN 0.354 nan 8.210 nan 0.000 0.455 81 Y N 0.460 120.868 120.300 0.179 0.000 2.519 81 Y HA 0.593 5.143 4.550 -0.000 0.000 0.336 81 Y C -1.016 174.959 175.900 0.125 0.000 1.089 81 Y CA -0.836 57.349 58.100 0.143 0.000 1.025 81 Y CB 2.136 40.664 38.460 0.113 0.000 1.318 81 Y HN 0.740 nan 8.280 nan 0.000 0.452 82 S N 0.293 115.871 115.700 -0.204 0.000 2.526 82 S HA 0.381 4.851 4.470 0.000 0.000 0.293 82 S C 0.253 174.716 174.600 -0.228 0.000 1.092 82 S CA -0.048 58.097 58.200 -0.093 0.000 0.980 82 S CB 1.497 64.688 63.200 -0.016 0.000 1.048 82 S HN 0.774 nan 8.310 nan 0.000 0.483 83 T N -1.506 112.991 114.554 -0.095 0.000 3.148 83 T HA 0.104 4.454 4.350 0.000 0.000 0.253 83 T C 0.529 175.083 174.700 -0.244 0.000 1.134 83 T CA 0.013 62.002 62.100 -0.184 0.000 1.051 83 T CB -0.543 68.211 68.868 -0.190 0.000 0.959 83 T HN 0.749 nan 8.240 nan 0.000 0.525 84 W N 1.537 122.792 121.300 -0.074 0.000 2.574 84 W HA 0.379 5.038 4.660 -0.001 0.000 0.282 84 W C 2.292 178.771 176.519 -0.067 0.000 1.197 84 W CA -0.107 57.209 57.345 -0.048 0.000 1.376 84 W CB 0.368 29.811 29.460 -0.028 0.000 1.091 84 W HN 0.034 nan 8.180 nan 0.000 0.569 85 K N -0.991 119.478 120.400 0.116 0.000 2.387 85 K HA 0.474 4.794 4.320 0.000 0.000 0.197 85 K C 1.085 177.653 176.600 -0.053 0.000 1.127 85 K CA 1.144 57.453 56.287 0.038 0.000 0.950 85 K CB 0.535 33.059 32.500 0.040 0.000 1.017 85 K HN 0.160 nan 8.250 nan 0.000 0.519 86 G N 1.679 110.357 108.800 -0.203 0.000 2.341 86 G HA2 -0.192 3.768 3.960 0.000 0.000 0.196 86 G HA3 -0.192 3.768 3.960 0.000 0.000 0.196 86 G C -1.350 173.393 174.900 -0.262 0.000 1.231 86 G CA -0.840 44.070 45.100 -0.316 0.000 1.155 86 G HN 0.101 nan 8.290 nan 0.000 0.529 87 R N 1.153 121.666 120.500 0.022 0.000 2.614 87 R HA 0.292 4.632 4.340 0.000 0.000 0.335 87 R C -0.007 176.384 176.300 0.151 0.000 0.859 87 R CA 1.172 57.378 56.100 0.178 0.000 1.123 87 R CB -0.370 30.035 30.300 0.175 0.000 0.887 87 R HN 0.494 nan 8.270 nan 0.000 0.407 88 T N 3.314 117.996 114.554 0.213 0.000 2.950 88 T HA 0.552 4.902 4.350 0.000 0.000 0.288 88 T C 0.136 174.996 174.700 0.266 0.000 1.035 88 T CA -0.616 61.599 62.100 0.193 0.000 1.028 88 T CB 1.642 70.599 68.868 0.148 0.000 1.109 88 T HN 0.344 nan 8.240 nan 0.000 0.514 89 I N 1.399 122.072 120.570 0.172 0.000 2.545 89 I HA 0.404 4.574 4.170 0.000 0.000 0.292 89 I C -1.567 174.576 176.117 0.044 0.000 1.040 89 I CA -1.007 60.317 61.300 0.041 0.000 1.068 89 I CB 1.964 39.880 38.000 -0.140 0.000 1.251 89 I HN 0.655 nan 8.210 nan 0.000 0.424 90 Y N 7.454 127.622 120.300 -0.219 0.000 2.328 90 Y HA 0.438 4.988 4.550 -0.000 0.000 0.333 90 Y C -0.967 174.675 175.900 -0.430 0.000 0.958 90 Y CA -0.848 57.059 58.100 -0.321 0.000 1.167 90 Y CB 1.446 39.630 38.460 -0.460 0.000 1.151 90 Y HN 0.421 nan 8.280 nan 0.000 0.470 91 L N 6.643 127.646 121.223 -0.367 0.000 2.282 91 L HA 0.332 4.672 4.340 0.000 0.000 0.287 91 L C 0.343 177.083 176.870 -0.217 0.000 1.075 91 L CA 0.201 54.916 54.840 -0.208 0.000 0.839 91 L CB 0.265 42.233 42.059 -0.152 0.000 1.219 91 L HN 0.843 nan 8.230 nan 0.000 0.434 92 E N 2.558 122.753 120.200 -0.008 0.000 3.020 92 E HA 0.012 4.362 4.350 0.000 0.000 0.417 92 E C -0.394 176.238 176.600 0.055 0.000 0.583 92 E CA 0.482 56.970 56.400 0.147 0.000 2.559 92 E CB 0.087 29.956 29.700 0.283 0.000 1.719 92 E HN 0.673 nan 8.360 nan 0.000 0.514 93 D N 0.137 120.586 120.400 0.081 0.000 2.583 93 D HA 0.061 4.701 4.640 0.000 0.000 0.232 93 D C -0.557 175.650 176.300 -0.154 0.000 1.128 93 D CA 0.805 54.801 54.000 -0.005 0.000 0.859 93 D CB 0.214 41.051 40.800 0.062 0.000 1.169 93 D HN 0.150 nan 8.370 nan 0.000 0.481 94 I N 2.908 123.405 120.570 -0.122 0.000 2.512 94 I HA 0.331 4.501 4.170 0.000 0.000 0.287 94 I C -1.129 174.948 176.117 -0.067 0.000 1.069 94 I CA -0.699 60.529 61.300 -0.119 0.000 1.056 94 I CB 1.026 39.038 38.000 0.020 0.000 1.229 94 I HN 0.368 nan 8.210 nan 0.000 0.429 95 Y N 5.909 126.024 120.300 -0.308 0.000 2.474 95 Y HA 0.633 5.183 4.550 -0.000 0.000 0.326 95 Y C -1.613 174.214 175.900 -0.121 0.000 1.160 95 Y CA -0.537 57.433 58.100 -0.217 0.000 1.056 95 Y CB 1.491 39.861 38.460 -0.150 0.000 1.330 95 Y HN 0.265 nan 8.280 nan 0.000 0.447 99 E N -0.562 119.532 120.200 -0.176 0.000 2.265 99 E HA -0.104 4.246 4.350 0.000 0.000 0.196 99 E C 0.446 176.735 176.600 -0.518 0.000 0.996 99 E CA 0.998 57.169 56.400 -0.381 0.000 0.832 99 E CB -0.154 29.195 29.700 -0.585 0.000 0.756 99 E HN 0.497 nan 8.360 nan 0.000 0.491 100 Y N 0.055 120.327 120.300 -0.046 0.000 2.555 100 Y HA 0.222 4.772 4.550 0.000 0.000 0.259 100 Y C 0.638 176.496 175.900 -0.071 0.000 1.179 100 Y CA -0.291 57.780 58.100 -0.050 0.000 1.230 100 Y CB 0.290 38.724 38.460 -0.043 0.000 1.146 100 Y HN -0.212 nan 8.280 nan 0.000 0.526 101 R N -0.593 119.903 120.500 -0.007 0.000 2.583 101 R HA 0.423 4.763 4.340 0.000 0.000 0.268 101 R C 1.291 177.575 176.300 -0.027 0.000 1.101 101 R CA 0.344 56.419 56.100 -0.041 0.000 1.180 101 R CB 0.129 30.375 30.300 -0.092 0.000 1.128 101 R HN 0.354 nan 8.270 nan 0.000 0.568 102 G N 0.569 109.350 108.800 -0.033 0.000 2.212 102 G HA2 -0.348 3.612 3.960 0.000 0.000 0.267 102 G HA3 -0.348 3.612 3.960 0.000 0.000 0.267 102 G C 0.380 175.275 174.900 -0.008 0.000 1.002 102 G CA 1.161 46.247 45.100 -0.023 0.000 0.729 102 G HN 0.713 nan 8.290 nan 0.000 0.517 103 Q N -1.448 118.355 119.800 0.005 0.000 2.141 103 Q HA 0.487 4.827 4.340 0.000 0.000 0.248 103 Q C 1.362 177.373 176.000 0.017 0.000 0.834 103 Q CA 0.301 56.115 55.803 0.018 0.000 1.096 103 Q CB 0.411 29.175 28.738 0.043 0.000 1.189 103 Q HN 1.522 nan 8.270 nan 0.000 0.471 104 G N 1.099 109.903 108.800 0.006 0.000 2.199 104 G HA2 -0.312 3.648 3.960 0.000 0.000 0.254 104 G HA3 -0.312 3.648 3.960 0.000 0.000 0.254 104 G C 0.668 175.570 174.900 0.003 0.000 0.982 104 G CA 0.444 45.546 45.100 0.004 0.000 0.632 104 G HN 0.424 nan 8.290 nan 0.000 0.529 105 I N 1.162 121.733 120.570 0.002 0.000 2.202 105 I HA -0.015 4.155 4.170 0.000 0.000 0.242 105 I C 3.056 179.167 176.117 -0.011 0.000 1.091 105 I CA 1.592 62.890 61.300 -0.005 0.000 1.368 105 I CB -0.691 37.306 38.000 -0.005 0.000 1.058 105 I HN 0.255 nan 8.210 nan 0.000 0.410 106 G N 0.238 109.026 108.800 -0.021 0.000 2.469 106 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 106 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 106 G C 1.779 176.688 174.900 0.015 0.000 1.150 106 G CA 1.186 46.275 45.100 -0.018 0.000 0.763 106 G HN 0.350 nan 8.290 nan 0.000 0.561 107 S N 0.132 115.842 115.700 0.015 0.000 2.368 107 S HA -0.027 4.443 4.470 0.000 0.000 0.224 107 S C 2.235 176.845 174.600 0.017 0.000 1.029 107 S CA 1.231 59.449 58.200 0.029 0.000 0.988 107 S CB -0.164 63.050 63.200 0.022 0.000 0.838 107 S HN 0.416 nan 8.310 nan 0.000 0.462 108 K N 0.780 121.183 120.400 0.006 0.000 2.152 108 K HA -0.027 4.293 4.320 0.000 0.000 0.206 108 K C 1.824 178.420 176.600 -0.007 0.000 1.048 108 K CA 1.112 57.397 56.287 -0.002 0.000 0.933 108 K CB -0.278 32.220 32.500 -0.002 0.000 0.721 108 K HN 0.368 nan 8.250 nan 0.000 0.447 109 I N 0.574 121.143 120.570 -0.002 0.000 2.353 109 I HA -0.246 3.924 4.170 0.000 0.000 0.248 109 I C 2.110 178.213 176.117 -0.022 0.000 1.119 109 I CA 1.064 62.361 61.300 -0.004 0.000 1.417 109 I CB -0.176 37.825 38.000 0.001 0.000 1.078 109 I HN 0.114 nan 8.210 nan 0.000 0.421 110 I N 0.805 121.376 120.570 0.001 0.000 2.226 110 I HA -0.279 3.891 4.170 0.000 0.000 0.245 110 I C 2.447 178.538 176.117 -0.044 0.000 1.100 110 I CA 1.473 62.783 61.300 0.016 0.000 1.374 110 I CB -0.313 37.741 38.000 0.091 0.000 1.057 110 I HN 0.153 nan 8.210 nan 0.000 0.413 111 K N 0.581 120.961 120.400 -0.033 0.000 2.097 111 K HA -0.218 4.102 4.320 0.000 0.000 0.205 111 K C 2.135 178.665 176.600 -0.116 0.000 1.050 111 K CA 1.131 57.381 56.287 -0.062 0.000 0.938 111 K CB -0.119 32.364 32.500 -0.029 0.000 0.718 111 K HN 0.008 nan 8.250 nan 0.000 0.442 112 K N 1.334 121.676 120.400 -0.097 0.000 2.097 112 K HA -0.086 4.234 4.320 0.000 0.000 0.205 112 K C 1.725 178.205 176.600 -0.200 0.000 1.050 112 K CA 1.042 57.265 56.287 -0.107 0.000 0.938 112 K CB -0.203 32.265 32.500 -0.053 0.000 0.718 112 K HN -0.108 nan 8.250 nan 0.000 0.442 113 V N 0.864 120.617 119.914 -0.269 0.000 2.515 113 V HA -0.184 3.936 4.120 0.000 0.000 0.250 113 V C 2.278 177.995 176.094 -0.629 0.000 1.058 113 V CA 1.718 63.737 62.300 -0.469 0.000 1.064 113 V CB -0.745 30.816 31.823 -0.436 0.000 0.675 113 V HN 0.471 nan 8.190 nan 0.000 0.461 114 A N -0.165 122.302 122.820 -0.587 0.000 1.877 114 A HA -0.232 4.088 4.320 0.000 0.000 0.216 114 A C 2.189 179.566 177.584 -0.345 0.000 1.186 114 A CA 1.823 53.499 52.037 -0.601 0.000 0.620 114 A CB -0.444 18.348 19.000 -0.346 0.000 0.822 114 A HN 0.592 nan 8.150 nan 0.000 0.443 115 E N -0.368 119.693 120.200 -0.232 0.000 2.058 115 E HA -0.141 4.209 4.350 0.000 0.000 0.194 115 E C 2.007 178.527 176.600 -0.134 0.000 0.997 115 E CA 1.382 57.696 56.400 -0.143 0.000 0.801 115 E CB -0.319 29.323 29.700 -0.097 0.000 0.746 115 E HN 0.383 nan 8.360 nan 0.000 0.450 116 V N 1.509 121.316 119.914 -0.177 0.000 2.343 116 V HA -0.306 3.814 4.120 0.000 0.000 0.247 116 V C 2.326 178.364 176.094 -0.094 0.000 1.051 116 V CA 1.792 64.014 62.300 -0.129 0.000 1.036 116 V CB -0.818 30.858 31.823 -0.245 0.000 0.654 116 V HN 0.322 nan 8.190 nan 0.000 0.451 117 A N 0.147 122.840 122.820 -0.212 0.000 1.849 117 A HA -0.223 4.097 4.320 0.000 0.000 0.217 117 A C 2.218 179.781 177.584 -0.034 0.000 1.202 117 A CA 2.245 54.206 52.037 -0.126 0.000 0.629 117 A CB -0.741 18.089 19.000 -0.283 0.000 0.834 117 A HN 0.470 nan 8.150 nan 0.000 0.447 118 L N -0.797 120.384 121.223 -0.070 0.000 1.989 118 L HA -0.244 4.096 4.340 0.000 0.000 0.211 118 L C 2.489 179.353 176.870 -0.011 0.000 1.071 118 L CA 2.091 56.913 54.840 -0.030 0.000 0.749 118 L CB -0.902 41.133 42.059 -0.040 0.000 0.890 118 L HN 0.541 nan 8.230 nan 0.000 0.431 119 D N 0.049 120.439 120.400 -0.017 0.000 2.228 119 D HA -0.194 4.446 4.640 0.000 0.000 0.203 119 D C 1.596 177.902 176.300 0.010 0.000 0.988 119 D CA 1.180 55.179 54.000 -0.003 0.000 0.864 119 D CB 0.219 41.018 40.800 -0.002 0.000 0.928 119 D HN 0.012 nan 8.370 nan 0.000 0.469 120 K N -0.808 119.611 120.400 0.032 0.000 2.440 120 K HA 0.299 4.619 4.320 0.000 0.000 0.206 120 K C 0.959 177.566 176.600 0.011 0.000 1.025 120 K CA 0.494 56.792 56.287 0.019 0.000 1.135 120 K CB 0.588 33.136 32.500 0.080 0.000 0.856 120 K HN 0.182 nan 8.250 nan 0.000 0.502 121 G N 1.354 110.168 108.800 0.023 0.000 2.176 121 G HA2 -0.266 3.694 3.960 0.000 0.000 0.252 121 G HA3 -0.266 3.694 3.960 0.000 0.000 0.252 121 G C 0.044 174.979 174.900 0.059 0.000 1.024 121 G CA 0.107 45.225 45.100 0.030 0.000 0.755 121 G HN 0.320 nan 8.290 nan 0.000 0.507 122 C N 1.441 120.786 119.300 0.074 0.000 2.264 122 C HA 0.639 5.099 4.460 0.000 0.000 0.322 122 C C 1.827 176.851 174.990 0.056 0.000 1.210 122 C CA 0.065 59.142 59.018 0.099 0.000 1.539 122 C CB 0.586 28.426 27.740 0.168 0.000 2.167 122 C HN 0.843 nan 8.230 nan 0.000 0.463 123 S N 2.244 117.979 115.700 0.058 0.000 2.489 123 S HA -0.023 4.447 4.470 0.000 0.000 0.228 123 S C 0.420 175.075 174.600 0.092 0.000 0.995 123 S CA 0.265 58.497 58.200 0.053 0.000 0.934 123 S CB -0.065 63.159 63.200 0.041 0.000 0.771 123 S HN 0.920 nan 8.310 nan 0.000 0.522 124 Q N -0.309 119.565 119.800 0.122 0.000 2.495 124 Q HA 0.713 5.053 4.340 0.000 0.000 0.287 124 Q C -1.304 174.876 176.000 0.300 0.000 1.078 124 Q CA -1.346 54.567 55.803 0.183 0.000 0.793 124 Q CB 1.410 30.181 28.738 0.055 0.000 1.459 124 Q HN 0.362 nan 8.270 nan 0.000 0.422 125 F N -1.811 118.072 119.950 -0.112 0.000 2.608 125 F HA 0.728 5.255 4.527 0.000 0.000 0.309 125 F C -1.202 174.467 175.800 -0.219 0.000 1.103 125 F CA -1.094 56.811 58.000 -0.158 0.000 0.954 125 F CB 1.668 40.548 39.000 -0.200 0.000 1.267 125 F HN 0.766 nan 8.300 nan 0.000 0.444 126 R N 2.291 122.668 120.500 -0.205 0.000 2.893 126 R HA 0.965 5.305 4.340 0.000 0.000 0.245 126 R C -1.692 174.149 176.300 -0.766 0.000 1.192 126 R CA -0.811 55.053 56.100 -0.394 0.000 1.077 126 R CB 1.930 32.136 30.300 -0.155 0.000 1.253 126 R HN 1.085 nan 8.270 nan 0.000 0.505 127 L N -2.876 117.847 121.223 -0.834 0.000 3.067 127 L HA 0.611 4.951 4.340 0.000 0.000 0.252 127 L C -1.926 174.733 176.870 -0.350 0.000 0.984 127 L CA -0.904 53.339 54.840 -0.995 0.000 1.032 127 L CB 0.810 42.447 42.059 -0.704 0.000 1.505 127 L HN 0.678 nan 8.230 nan 0.000 0.408 128 A N 0.420 123.138 122.820 -0.170 0.000 2.311 128 A HA 0.984 5.304 4.320 0.000 0.000 0.334 128 A C -0.828 176.762 177.584 0.010 0.000 1.139 128 A CA -0.370 51.676 52.037 0.015 0.000 0.830 128 A CB 1.883 20.794 19.000 -0.148 0.000 1.234 128 A HN 1.829 nan 8.150 nan 0.000 0.483 129 V N 1.816 121.762 119.914 0.054 0.000 2.888 129 V HA 0.487 4.607 4.120 0.000 0.000 0.309 129 V C -1.170 174.871 176.094 -0.089 0.000 1.114 129 V CA -0.655 61.654 62.300 0.016 0.000 0.940 129 V CB 1.945 33.823 31.823 0.091 0.000 1.021 129 V HN 0.839 nan 8.190 nan 0.000 0.426 130 L N 5.305 126.371 121.223 -0.262 0.000 2.290 130 L HA 0.351 4.691 4.340 0.000 0.000 0.284 130 L C 1.570 178.132 176.870 -0.513 0.000 1.078 130 L CA -0.158 54.378 54.840 -0.506 0.000 0.815 130 L CB 1.248 42.697 42.059 -1.016 0.000 1.162 130 L HN 0.927 nan 8.230 nan 0.000 0.435 131 D N 3.992 124.199 120.400 -0.322 0.000 2.133 131 D HA -0.275 4.365 4.640 0.000 0.000 0.195 131 D C 1.697 177.942 176.300 -0.092 0.000 0.997 131 D CA 1.753 55.667 54.000 -0.144 0.000 0.840 131 D CB -0.207 40.579 40.800 -0.024 0.000 0.947 131 D HN 0.748 nan 8.370 nan 0.000 0.452 132 W N 1.050 122.359 121.300 0.015 0.000 2.467 132 W HA 0.057 4.717 4.660 0.000 0.000 0.275 132 W C 0.845 177.372 176.519 0.014 0.000 1.239 132 W CA -0.120 57.225 57.345 0.001 0.000 1.266 132 W CB -1.373 28.074 29.460 -0.022 0.000 1.112 132 W HN -0.151 nan 8.180 nan 0.000 0.576 133 N N 2.587 121.089 118.700 -0.330 0.000 3.127 133 N HA -0.070 4.670 4.740 0.000 0.000 0.317 133 N C 1.394 176.857 175.510 -0.079 0.000 1.242 133 N CA 0.307 53.244 53.050 -0.188 0.000 1.203 133 N CB -0.019 38.123 38.487 -0.575 0.000 1.462 133 N HN 0.148 nan 8.380 nan 0.000 0.546 134 Q N 0.757 120.575 119.800 0.030 0.000 2.084 134 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 134 Q C 1.532 177.509 176.000 -0.038 0.000 0.978 134 Q CA 1.183 56.984 55.803 -0.004 0.000 0.844 134 Q CB -0.021 28.738 28.738 0.036 0.000 0.898 134 Q HN 0.578 nan 8.270 nan 0.000 0.426 135 R N 0.579 121.075 120.500 -0.007 0.000 2.094 135 R HA -0.087 4.253 4.340 0.000 0.000 0.239 135 R C 1.401 177.607 176.300 -0.157 0.000 1.137 135 R CA 0.936 57.008 56.100 -0.048 0.000 0.943 135 R CB -0.521 29.779 30.300 0.001 0.000 0.850 135 R HN 0.175 nan 8.270 nan 0.000 0.433 139 L N 1.393 122.496 121.223 -0.199 0.000 1.976 139 L HA -0.079 4.261 4.340 0.000 0.000 0.209 139 L C 2.140 178.983 176.870 -0.044 0.000 1.071 139 L CA 2.018 56.761 54.840 -0.162 0.000 0.746 139 L CB -1.320 40.580 42.059 -0.266 0.000 0.890 139 L HN -0.034 nan 8.230 nan 0.000 0.432 140 Y N 0.873 121.136 120.300 -0.062 0.000 2.165 140 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 140 Y C 2.594 178.445 175.900 -0.083 0.000 1.155 140 Y CA 1.502 59.551 58.100 -0.084 0.000 1.164 140 Y CB -1.192 37.200 38.460 -0.113 0.000 0.978 140 Y HN 0.323 nan 8.280 nan 0.000 0.513 141 K N -0.199 120.245 120.400 0.073 0.000 2.097 141 K HA -0.106 4.214 4.320 0.000 0.000 0.206 141 K C 2.410 179.015 176.600 0.008 0.000 1.049 141 K CA 1.048 57.347 56.287 0.019 0.000 0.933 141 K CB -0.353 32.147 32.500 0.000 0.000 0.717 141 K HN 0.262 nan 8.250 nan 0.000 0.442 142 A N 1.544 124.369 122.820 0.007 0.000 1.877 142 A HA -0.122 4.198 4.320 0.000 0.000 0.216 142 A C 1.907 179.499 177.584 0.012 0.000 1.186 142 A CA 1.237 53.276 52.037 0.004 0.000 0.620 142 A CB -0.624 18.375 19.000 -0.003 0.000 0.822 142 A HN 0.196 nan 8.150 nan 0.000 0.443 143 L N -0.910 120.331 121.223 0.030 0.000 2.711 143 L HA 0.130 4.470 4.340 0.000 0.000 0.242 143 L C 1.604 178.481 176.870 0.011 0.000 1.153 143 L CA 0.542 55.402 54.840 0.034 0.000 0.898 143 L CB -0.484 41.616 42.059 0.068 0.000 1.044 143 L HN 0.674 nan 8.230 nan 0.000 0.437 144 G N -0.687 108.108 108.800 -0.008 0.000 2.179 144 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 144 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 144 G C 0.441 175.294 174.900 -0.077 0.000 0.990 144 G CA -0.102 44.978 45.100 -0.034 0.000 0.646 144 G HN 0.489 nan 8.290 nan 0.000 0.517 145 A N 0.066 122.830 122.820 -0.094 0.000 2.425 145 A HA 0.597 4.917 4.320 0.000 0.000 0.242 145 A C 0.452 177.973 177.584 -0.105 0.000 1.077 145 A CA 0.464 52.407 52.037 -0.157 0.000 0.781 145 A CB 0.308 19.213 19.000 -0.159 0.000 1.020 145 A HN 0.373 nan 8.150 nan 0.000 0.494 146 Q N 1.094 120.815 119.800 -0.132 0.000 2.322 146 Q HA 0.204 4.544 4.340 0.000 0.000 0.265 146 Q C -1.267 174.688 176.000 -0.076 0.000 0.985 146 Q CA -0.522 55.227 55.803 -0.090 0.000 0.849 146 Q CB 1.907 30.584 28.738 -0.102 0.000 1.274 146 Q HN 0.749 nan 8.270 nan 0.000 0.449 147 D N 3.999 124.379 120.400 -0.034 0.000 2.508 147 D HA 0.076 4.716 4.640 0.000 0.000 0.224 147 D C 0.898 177.203 176.300 0.009 0.000 1.171 147 D CA -0.047 53.948 54.000 -0.009 0.000 1.006 147 D CB 0.209 41.017 40.800 0.013 0.000 1.073 147 D HN 0.537 nan 8.370 nan 0.000 0.513 148 L N 1.851 123.068 121.223 -0.010 0.000 2.261 148 L HA -0.166 4.174 4.340 0.000 0.000 0.216 148 L C 2.197 179.194 176.870 0.212 0.000 1.114 148 L CA 0.804 55.685 54.840 0.069 0.000 0.777 148 L CB -0.452 41.562 42.059 -0.075 0.000 0.910 148 L HN 0.301 nan 8.230 nan 0.000 0.440 149 T N -0.700 113.932 114.554 0.130 0.000 2.746 149 T HA -0.134 4.216 4.350 0.000 0.000 0.267 149 T C 1.774 176.555 174.700 0.135 0.000 1.039 149 T CA 1.267 63.466 62.100 0.166 0.000 1.142 149 T CB 0.014 68.948 68.868 0.110 0.000 0.866 149 T HN 0.350 nan 8.240 nan 0.000 0.444 150 E N 0.678 120.931 120.200 0.089 0.000 2.216 150 E HA 0.225 4.575 4.350 0.000 0.000 0.192 150 E C 2.151 178.777 176.600 0.043 0.000 0.973 150 E CA 0.472 56.908 56.400 0.060 0.000 0.851 150 E CB -0.146 29.580 29.700 0.043 0.000 0.804 150 E HN 0.441 nan 8.360 nan 0.000 0.477 151 A N 0.692 123.540 122.820 0.048 0.000 2.251 151 A HA 0.017 4.337 4.320 0.000 0.000 0.209 151 A C 1.497 179.107 177.584 0.044 0.000 1.187 151 A CA 0.678 52.733 52.037 0.030 0.000 0.823 151 A CB 0.132 19.140 19.000 0.012 0.000 0.846 151 A HN 0.094 nan 8.150 nan 0.000 0.486 152 E N -3.348 116.902 120.200 0.084 0.000 2.652 152 E HA 0.256 4.606 4.350 0.000 0.000 0.197 152 E C 0.815 177.371 176.600 -0.075 0.000 0.936 152 E CA 0.431 56.867 56.400 0.059 0.000 1.638 152 E CB 0.799 30.658 29.700 0.265 0.000 1.884 152 E HN 0.675 nan 8.360 nan 0.000 1.005 153 G N 1.396 110.189 108.800 -0.011 0.000 2.143 153 G HA2 -0.174 3.786 3.960 0.000 0.000 0.175 153 G HA3 -0.174 3.786 3.960 0.000 0.000 0.175 153 G C -0.620 174.196 174.900 -0.140 0.000 1.004 153 G CA -0.370 44.666 45.100 -0.107 0.000 0.671 153 G HN 0.046 nan 8.290 nan 0.000 0.512 154 W N 1.105 122.391 121.300 -0.024 0.000 2.251 154 W HA 0.595 5.255 4.660 0.000 0.000 0.327 154 W C 0.898 177.462 176.519 0.075 0.000 1.361 154 W CA 0.185 57.506 57.345 -0.040 0.000 1.234 154 W CB 0.316 29.680 29.460 -0.160 0.000 1.212 154 W HN 0.179 nan 8.180 nan 0.000 0.557 155 H N 3.639 122.782 119.070 0.123 0.000 2.762 155 H HA 0.173 4.729 4.556 -0.000 0.000 0.310 155 H C -0.403 175.073 175.328 0.247 0.000 1.004 155 H CA -1.198 54.941 56.048 0.151 0.000 1.267 155 H CB 0.616 30.501 29.762 0.205 0.000 1.437 155 H HN 0.116 nan 8.280 nan 0.000 0.498 156 F N 2.640 122.765 119.950 0.291 0.000 2.628 156 F HA -0.033 4.494 4.527 -0.000 0.000 0.362 156 F C 0.121 176.067 175.800 0.243 0.000 1.148 156 F CA 0.932 59.081 58.000 0.247 0.000 1.352 156 F CB 0.068 39.145 39.000 0.128 0.000 1.081 156 F HN 0.389 nan 8.300 nan 0.000 0.605 157 F N 1.711 121.852 119.950 0.319 0.000 2.578 157 F HA 0.549 5.076 4.527 -0.000 0.000 0.311 157 F C -0.713 175.154 175.800 0.113 0.000 1.094 157 F CA -0.984 57.105 58.000 0.148 0.000 0.923 157 F CB 1.822 40.898 39.000 0.126 0.000 1.230 157 F HN 0.589 nan 8.300 nan 0.000 0.450 158 C N 5.107 124.406 119.300 -0.002 0.000 2.880 158 C HA 0.778 5.238 4.460 0.000 0.000 0.320 158 C C -1.725 173.206 174.990 -0.097 0.000 1.176 158 C CA -0.876 58.177 59.018 0.058 0.000 1.390 158 C CB -0.040 27.723 27.740 0.037 0.000 1.846 158 C HN 0.626 nan 8.230 nan 0.000 0.478 159 F N 3.202 123.211 119.950 0.097 0.000 2.458 159 F HA 0.700 5.227 4.527 -0.000 0.000 0.330 159 F C 0.498 176.320 175.800 0.037 0.000 1.082 159 F CA -0.274 57.770 58.000 0.074 0.000 0.995 159 F CB 1.518 40.567 39.000 0.082 0.000 1.170 159 F HN 0.544 nan 8.300 nan 0.000 0.478 160 Q N 0.968 120.888 119.800 0.199 0.000 2.305 160 Q HA 0.524 4.864 4.340 0.000 0.000 0.271 160 Q C 0.352 176.410 176.000 0.095 0.000 1.046 160 Q CA -0.470 55.400 55.803 0.111 0.000 0.798 160 Q CB 2.635 31.407 28.738 0.056 0.000 1.286 160 Q HN 0.927 nan 8.270 nan 0.000 0.435 161 G N 2.200 111.040 108.800 0.067 0.000 2.634 161 G HA2 -0.387 3.573 3.960 0.000 0.000 0.309 161 G HA3 -0.387 3.573 3.960 0.000 0.000 0.309 161 G C 0.853 175.789 174.900 0.061 0.000 1.265 161 G CA 0.512 45.642 45.100 0.050 0.000 0.998 161 G HN 0.704 nan 8.290 nan 0.000 0.551 162 E N 0.353 120.584 120.200 0.053 0.000 2.197 162 E HA -0.285 4.065 4.350 0.000 0.000 0.205 162 E C 2.991 179.642 176.600 0.085 0.000 1.029 162 E CA 2.325 58.758 56.400 0.055 0.000 0.828 162 E CB -0.845 28.882 29.700 0.046 0.000 0.737 162 E HN 0.926 nan 8.360 nan 0.000 0.464 163 A N 0.281 123.178 122.820 0.130 0.000 1.883 163 A HA -0.194 4.126 4.320 0.000 0.000 0.217 163 A C 2.478 180.200 177.584 0.230 0.000 1.186 163 A CA 2.327 54.503 52.037 0.231 0.000 0.624 163 A CB -0.891 18.290 19.000 0.302 0.000 0.822 163 A HN 0.287 nan 8.150 nan 0.000 0.444 164 T N -0.586 114.064 114.554 0.160 0.000 2.821 164 T HA -0.101 4.249 4.350 0.000 0.000 0.267 164 T C 2.037 176.717 174.700 -0.032 0.000 1.046 164 T CA 1.355 63.455 62.100 -0.001 0.000 1.139 164 T CB -0.222 68.654 68.868 0.014 0.000 0.871 164 T HN 0.484 nan 8.240 nan 0.000 0.454 165 R N 0.989 121.495 120.500 0.011 0.000 2.091 165 R HA -0.046 4.294 4.340 0.000 0.000 0.238 165 R C 2.522 178.820 176.300 -0.003 0.000 1.136 165 R CA 1.271 57.371 56.100 -0.000 0.000 0.959 165 R CB -0.110 30.198 30.300 0.013 0.000 0.856 165 R HN 0.395 nan 8.270 nan 0.000 0.437 166 K N 0.368 120.780 120.400 0.019 0.000 2.031 166 K HA -0.113 4.207 4.320 0.000 0.000 0.205 166 K C 2.055 178.653 176.600 -0.004 0.000 1.049 166 K CA 0.832 57.132 56.287 0.022 0.000 0.939 166 K CB -0.327 32.207 32.500 0.056 0.000 0.717 166 K HN 0.005 nan 8.250 nan 0.000 0.438 167 L N 1.654 122.858 121.223 -0.032 0.000 2.051 167 L HA -0.223 4.117 4.340 0.000 0.000 0.214 167 L C 2.083 178.889 176.870 -0.106 0.000 1.076 167 L CA 1.963 56.733 54.840 -0.117 0.000 0.758 167 L CB -0.673 41.157 42.059 -0.382 0.000 0.890 167 L HN 0.171 nan 8.230 nan 0.000 0.433 168 A N -0.971 121.794 122.820 -0.093 0.000 2.216 168 A HA 0.383 4.703 4.320 0.000 0.000 0.214 168 A C 1.369 178.928 177.584 -0.042 0.000 1.160 168 A CA 0.895 52.890 52.037 -0.070 0.000 0.725 168 A CB -1.406 17.558 19.000 -0.059 0.000 0.784 168 A HN 0.967 nan 8.150 nan 0.000 0.472 169 G N 0.000 108.782 108.800 -0.030 0.000 5.446 169 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 169 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 169 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 169 G HN 0.000 nan 8.290 nan 0.000 0.925