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 1xko_1_A DATA FIRST_RESID 0 DATA SEQUENCE MMDARIVNAL IGSVYETIRD VLGIEPKTGK PSTVSHIEIP HSLVTVIGIT DATA SEQUENCE GGIEGSLIYS FSSETALKVV SAMMGGMEYN QLDELALSAI GELGNMTAGK DATA SEQUENCE LAMKLEHXXX HVDITPPTVV SGRDLKIKSF GVILKLPISV FSEEDFDLHL DATA SEQUENCE SVK 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.310 176.300 0.017 0.000 1.140 0 M CA 0.000 55.313 55.300 0.022 0.000 0.988 0 M CB 0.000 32.611 32.600 0.019 0.000 1.302 1 M N -0.412 119.197 119.600 0.016 0.000 2.196 1 M HA 0.418 4.897 4.480 -0.001 0.000 0.552 1 M C -0.819 175.488 176.300 0.011 0.000 2.201 1 M CA -0.048 55.260 55.300 0.013 0.000 0.593 1 M CB -0.286 32.322 32.600 0.014 0.000 4.174 1 M HN 1.214 nan 8.290 nan 0.000 0.472 2 D N 2.324 122.730 120.400 0.010 0.000 4.812 2 D HA -0.064 4.576 4.640 -0.001 0.000 0.206 2 D C 0.864 177.169 176.300 0.008 0.000 1.283 2 D CA 0.809 54.814 54.000 0.009 0.000 0.795 2 D CB 0.516 41.322 40.800 0.010 0.000 1.274 2 D HN 0.572 nan 8.370 nan 0.000 0.710 3 A N 5.645 128.468 122.820 0.005 0.000 1.986 3 A HA -0.233 4.086 4.320 -0.001 0.000 0.220 3 A C 2.259 179.844 177.584 0.002 0.000 1.171 3 A CA 1.601 53.639 52.037 0.002 0.000 0.640 3 A CB -0.325 18.674 19.000 -0.002 0.000 0.811 3 A HN 0.738 nan 8.150 nan 0.000 0.451 4 R N -0.038 120.463 120.500 0.003 0.000 2.189 4 R HA -0.041 4.299 4.340 -0.001 0.000 0.223 4 R C 1.662 177.967 176.300 0.008 0.000 1.092 4 R CA 1.366 57.468 56.100 0.003 0.000 0.989 4 R CB -0.409 29.893 30.300 0.003 0.000 0.876 4 R HN 0.563 nan 8.270 nan 0.000 0.457 5 I N 0.594 121.171 120.570 0.012 0.000 2.163 5 I HA -0.245 3.925 4.170 -0.001 0.000 0.240 5 I C 2.324 178.453 176.117 0.021 0.000 1.081 5 I CA 1.017 62.328 61.300 0.018 0.000 1.353 5 I CB -0.216 37.796 38.000 0.021 0.000 1.054 5 I HN -0.056 nan 8.210 nan 0.000 0.407 6 V N 1.359 121.284 119.914 0.018 0.000 2.282 6 V HA -0.311 3.808 4.120 -0.001 0.000 0.249 6 V C 2.120 178.222 176.094 0.014 0.000 1.057 6 V CA 2.196 64.507 62.300 0.019 0.000 1.032 6 V CB -1.141 30.689 31.823 0.012 0.000 0.645 6 V HN 0.451 nan 8.190 nan 0.000 0.447 7 N N 0.864 119.566 118.700 0.004 0.000 2.149 7 N HA -0.130 4.610 4.740 -0.001 0.000 0.188 7 N C 1.738 177.250 175.510 0.004 0.000 1.019 7 N CA 1.792 54.839 53.050 -0.006 0.000 0.857 7 N CB -0.580 37.899 38.487 -0.015 0.000 0.997 7 N HN 0.557 nan 8.380 nan 0.000 0.426 8 A N -0.222 122.607 122.820 0.015 0.000 2.072 8 A HA 0.087 4.407 4.320 -0.001 0.000 0.216 8 A C 2.028 179.635 177.584 0.038 0.000 1.156 8 A CA 0.444 52.496 52.037 0.025 0.000 0.701 8 A CB -0.221 18.793 19.000 0.023 0.000 0.816 8 A HN 0.096 nan 8.150 nan 0.000 0.458 9 L N -0.090 121.157 121.223 0.040 0.000 2.044 9 L HA 0.027 4.367 4.340 -0.001 0.000 0.205 9 L C 2.248 179.156 176.870 0.063 0.000 1.075 9 L CA 1.553 56.426 54.840 0.056 0.000 0.747 9 L CB -0.570 41.522 42.059 0.056 0.000 0.903 9 L HN 0.409 nan 8.230 nan 0.000 0.435 10 I N -1.413 119.186 120.570 0.048 0.000 2.500 10 I HA -0.104 4.065 4.170 -0.001 0.000 0.252 10 I C 2.349 178.504 176.117 0.064 0.000 1.142 10 I CA 1.015 62.344 61.300 0.049 0.000 1.451 10 I CB -0.830 37.181 38.000 0.018 0.000 1.093 10 I HN 0.297 nan 8.210 nan 0.000 0.430 11 G N 0.331 109.162 108.800 0.051 0.000 2.443 11 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.219 11 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.219 11 G C 1.801 176.770 174.900 0.114 0.000 1.131 11 G CA 1.011 46.162 45.100 0.085 0.000 0.775 11 G HN 0.459 nan 8.290 nan 0.000 0.547 12 S N 0.105 115.848 115.700 0.073 0.000 2.357 12 S HA -0.085 4.385 4.470 -0.001 0.000 0.221 12 S C 2.395 177.008 174.600 0.022 0.000 1.031 12 S CA 1.524 59.756 58.200 0.052 0.000 0.982 12 S CB -0.377 62.856 63.200 0.056 0.000 0.853 12 S HN 0.092 nan 8.310 nan 0.000 0.458 13 V N 1.048 120.973 119.914 0.019 0.000 2.295 13 V HA -0.104 4.016 4.120 -0.001 0.000 0.246 13 V C 2.267 178.299 176.094 -0.103 0.000 1.049 13 V CA 2.062 64.317 62.300 -0.075 0.000 1.024 13 V CB -1.296 30.496 31.823 -0.052 0.000 0.648 13 V HN 0.688 nan 8.190 nan 0.000 0.447 14 Y N 1.551 121.777 120.300 -0.123 0.000 2.097 14 Y HA -0.275 4.275 4.550 -0.001 0.000 0.282 14 Y C 2.580 178.399 175.900 -0.135 0.000 1.152 14 Y CA 2.314 60.329 58.100 -0.142 0.000 1.136 14 Y CB -0.263 38.137 38.460 -0.101 0.000 0.975 14 Y HN 0.315 nan 8.280 nan 0.000 0.498 15 E N -0.725 119.369 120.200 -0.177 0.000 2.153 15 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 15 E C 2.049 178.515 176.600 -0.222 0.000 0.988 15 E CA 1.611 57.874 56.400 -0.228 0.000 0.811 15 E CB -0.168 29.527 29.700 -0.008 0.000 0.746 15 E HN 0.509 nan 8.360 nan 0.000 0.466 16 T N 1.310 115.763 114.554 -0.168 0.000 2.737 16 T HA -0.078 4.271 4.350 -0.001 0.000 0.265 16 T C 1.978 176.562 174.700 -0.193 0.000 1.038 16 T CA 0.719 62.738 62.100 -0.135 0.000 1.144 16 T CB -0.131 68.687 68.868 -0.083 0.000 0.866 16 T HN 0.108 nan 8.240 nan 0.000 0.434 17 I N 0.587 120.983 120.570 -0.289 0.000 2.264 17 I HA -0.175 3.995 4.170 -0.001 0.000 0.248 17 I C 2.939 178.842 176.117 -0.356 0.000 1.111 17 I CA 1.061 62.149 61.300 -0.353 0.000 1.382 17 I CB -0.276 37.410 38.000 -0.523 0.000 1.060 17 I HN 0.061 nan 8.210 nan 0.000 0.418 18 R N 0.890 121.132 120.500 -0.430 0.000 2.073 18 R HA -0.139 4.200 4.340 -0.001 0.000 0.229 18 R C 1.671 177.831 176.300 -0.233 0.000 1.120 18 R CA 1.650 57.519 56.100 -0.386 0.000 0.967 18 R CB -0.362 29.621 30.300 -0.528 0.000 0.862 18 R HN 0.351 nan 8.270 nan 0.000 0.436 19 D N -0.433 119.853 120.400 -0.190 0.000 2.137 19 D HA -0.070 4.569 4.640 -0.001 0.000 0.202 19 D C 1.977 178.223 176.300 -0.089 0.000 0.970 19 D CA 0.808 54.739 54.000 -0.116 0.000 0.837 19 D CB -0.020 40.728 40.800 -0.087 0.000 0.981 19 D HN 0.025 nan 8.370 nan 0.000 0.475 20 V N 0.875 120.735 119.914 -0.090 0.000 2.331 20 V HA -0.061 4.059 4.120 -0.001 0.000 0.242 20 V C 2.415 178.481 176.094 -0.046 0.000 1.034 20 V CA 0.862 63.131 62.300 -0.052 0.000 1.027 20 V CB -0.336 31.472 31.823 -0.026 0.000 0.667 20 V HN 0.126 nan 8.190 nan 0.000 0.457 21 L N 0.624 121.803 121.223 -0.074 0.000 2.492 21 L HA 0.242 4.581 4.340 -0.001 0.000 0.223 21 L C 1.812 178.637 176.870 -0.075 0.000 1.132 21 L CA 0.899 55.713 54.840 -0.044 0.000 0.850 21 L CB -0.779 41.232 42.059 -0.080 0.000 0.966 21 L HN 0.613 nan 8.230 nan 0.000 0.454 22 G N 1.752 110.485 108.800 -0.112 0.000 2.168 22 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.257 22 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.257 22 G C 0.229 175.045 174.900 -0.139 0.000 0.997 22 G CA 0.832 45.868 45.100 -0.106 0.000 0.708 22 G HN 0.532 nan 8.290 nan 0.000 0.520 23 I N -4.787 115.652 120.570 -0.217 0.000 3.042 23 I HA 0.808 4.978 4.170 -0.001 0.000 0.310 23 I C -0.643 175.306 176.117 -0.280 0.000 1.117 23 I CA -1.516 59.640 61.300 -0.240 0.000 1.003 23 I CB 1.927 39.745 38.000 -0.303 0.000 1.228 23 I HN -0.170 nan 8.210 nan 0.000 0.443 24 E N 4.510 124.579 120.200 -0.217 0.000 2.089 24 E HA 0.394 4.744 4.350 -0.001 0.000 0.284 24 E C -2.335 174.163 176.600 -0.170 0.000 1.023 24 E CA -1.470 54.825 56.400 -0.175 0.000 0.819 24 E CB 1.141 30.794 29.700 -0.078 0.000 1.076 24 E HN 0.464 nan 8.360 nan 0.000 0.396 25 P HA 0.191 nan 4.420 nan 0.000 0.279 25 P C -0.605 176.688 177.300 -0.012 0.000 1.252 25 P CA -0.532 62.472 63.100 -0.160 0.000 0.811 25 P CB 1.242 32.797 31.700 -0.242 0.000 1.035 26 K N 1.538 121.914 120.400 -0.041 0.000 2.356 26 K HA 0.211 4.530 4.320 -0.001 0.000 0.243 26 K C -0.105 176.490 176.600 -0.009 0.000 1.072 26 K CA -0.400 55.878 56.287 -0.015 0.000 1.014 26 K CB -0.202 32.285 32.500 -0.021 0.000 1.523 26 K HN 0.462 nan 8.250 nan 0.000 0.455 27 T N 1.142 115.694 114.554 -0.004 0.000 2.825 27 T HA 0.173 4.523 4.350 -0.001 0.000 0.270 27 T C 0.911 175.603 174.700 -0.014 0.000 0.919 27 T CA -0.595 61.501 62.100 -0.006 0.000 1.159 27 T CB 0.522 69.374 68.868 -0.026 0.000 0.889 27 T HN 0.540 nan 8.240 nan 0.000 0.565 28 G N 2.557 111.359 108.800 0.004 0.000 2.593 28 G HA2 0.155 4.114 3.960 -0.001 0.000 0.279 28 G HA3 0.155 4.114 3.960 -0.001 0.000 0.279 28 G C -0.117 174.781 174.900 -0.004 0.000 1.329 28 G CA -0.946 44.157 45.100 0.004 0.000 1.036 28 G HN 0.976 nan 8.290 nan 0.000 0.555 29 K N 0.725 121.124 120.400 -0.001 0.000 2.383 29 K HA 0.227 4.547 4.320 -0.001 0.000 0.286 29 K C -1.972 174.627 176.600 -0.003 0.000 1.051 29 K CA -0.999 55.285 56.287 -0.004 0.000 0.974 29 K CB 0.356 32.855 32.500 -0.001 0.000 0.968 29 K HN 0.096 nan 8.250 nan 0.000 0.475 30 P HA -0.031 nan 4.420 nan 0.000 0.271 30 P C -1.198 176.100 177.300 -0.003 0.000 1.233 30 P CA -0.200 62.896 63.100 -0.008 0.000 0.795 30 P CB 0.756 32.451 31.700 -0.008 0.000 0.936 31 S N -0.993 114.706 115.700 -0.002 0.000 2.556 31 S HA 0.365 4.835 4.470 -0.001 0.000 0.280 31 S C -1.407 173.200 174.600 0.012 0.000 1.141 31 S CA -0.642 57.562 58.200 0.006 0.000 0.883 31 S CB 0.559 63.766 63.200 0.011 0.000 1.103 31 S HN 0.259 nan 8.310 nan 0.000 0.453 32 T N 3.808 118.368 114.554 0.011 0.000 2.832 32 T HA 0.491 4.840 4.350 -0.001 0.000 0.313 32 T C 0.319 175.025 174.700 0.009 0.000 1.035 32 T CA -0.398 61.710 62.100 0.013 0.000 0.950 32 T CB 0.136 69.007 68.868 0.004 0.000 0.984 32 T HN 0.872 nan 8.240 nan 0.000 0.486 33 V N 1.462 121.393 119.914 0.029 0.000 2.863 33 V HA 0.525 4.644 4.120 -0.001 0.000 0.307 33 V C 1.342 177.405 176.094 -0.053 0.000 1.061 33 V CA -0.510 61.796 62.300 0.010 0.000 1.024 33 V CB 1.379 33.258 31.823 0.094 0.000 1.049 33 V HN 0.758 nan 8.190 nan 0.000 0.471 34 S N 0.856 116.438 115.700 -0.198 0.000 2.436 34 S HA 0.009 4.479 4.470 -0.001 0.000 0.228 34 S C 0.727 175.164 174.600 -0.272 0.000 1.014 34 S CA 1.090 59.104 58.200 -0.308 0.000 0.950 34 S CB -0.670 62.240 63.200 -0.482 0.000 0.784 34 S HN 1.197 nan 8.310 nan 0.000 0.504 35 H N -0.252 118.816 119.070 -0.004 0.000 4.096 35 H HA 0.680 5.236 4.556 -0.001 0.000 0.389 35 H C -1.211 174.091 175.328 -0.044 0.000 1.525 35 H CA -1.592 54.438 56.048 -0.031 0.000 1.038 35 H CB 0.106 29.840 29.762 -0.047 0.000 1.365 35 H HN 0.148 nan 8.280 nan 0.000 0.780 36 I N 1.287 121.924 120.570 0.112 0.000 2.468 36 I HA 0.242 4.411 4.170 -0.001 0.000 0.285 36 I C -0.879 175.152 176.117 -0.143 0.000 1.039 36 I CA -0.794 60.435 61.300 -0.118 0.000 1.074 36 I CB 1.982 39.771 38.000 -0.352 0.000 1.228 36 I HN 0.380 nan 8.210 nan 0.000 0.436 37 E N 6.980 127.137 120.200 -0.073 0.000 2.136 37 E HA 0.291 4.641 4.350 -0.001 0.000 0.246 37 E C -0.538 175.986 176.600 -0.126 0.000 1.017 37 E CA -0.659 55.679 56.400 -0.104 0.000 0.883 37 E CB 0.408 30.086 29.700 -0.037 0.000 1.199 37 E HN 0.383 nan 8.360 nan 0.000 0.447 38 I N 1.993 122.460 120.570 -0.172 0.000 2.363 38 I HA 0.185 4.354 4.170 -0.001 0.000 0.292 38 I C -1.806 174.155 176.117 -0.261 0.000 1.075 38 I CA -1.893 59.270 61.300 -0.230 0.000 1.333 38 I CB 0.381 38.282 38.000 -0.164 0.000 1.415 38 I HN -0.029 nan 8.210 nan 0.000 0.502 39 P HA 0.272 nan 4.420 nan 0.000 0.257 39 P C -0.728 176.460 177.300 -0.187 0.000 1.737 39 P CA 0.061 62.990 63.100 -0.286 0.000 1.130 39 P CB 0.134 31.686 31.700 -0.246 0.000 1.572 40 H N -1.469 117.594 119.070 -0.012 0.000 2.797 40 H HA 0.454 5.010 4.556 -0.001 0.000 0.362 40 H C 0.720 176.013 175.328 -0.058 0.000 1.183 40 H CA -0.847 55.185 56.048 -0.026 0.000 1.197 40 H CB 1.410 31.143 29.762 -0.047 0.000 1.835 40 H HN -0.281 nan 8.280 nan 0.000 0.567 41 S N 0.165 115.913 115.700 0.080 0.000 2.512 41 S HA 0.242 4.711 4.470 -0.001 0.000 0.216 41 S C 0.302 174.846 174.600 -0.093 0.000 1.006 41 S CA -0.121 58.076 58.200 -0.005 0.000 0.915 41 S CB 0.543 63.755 63.200 0.019 0.000 0.824 41 S HN 0.232 nan 8.310 nan 0.000 0.497 42 L N 2.013 123.105 121.223 -0.218 0.000 2.409 42 L HA 0.638 4.978 4.340 -0.001 0.000 0.272 42 L C -0.905 175.652 176.870 -0.522 0.000 0.980 42 L CA -0.589 54.016 54.840 -0.392 0.000 0.826 42 L CB 2.208 43.936 42.059 -0.551 0.000 1.268 42 L HN 0.040 nan 8.230 nan 0.000 0.407 43 V N 0.162 119.850 119.914 -0.376 0.000 2.735 43 V HA 0.770 4.889 4.120 -0.001 0.000 0.310 43 V C -0.585 175.283 176.094 -0.377 0.000 1.061 43 V CA -0.051 62.032 62.300 -0.362 0.000 0.913 43 V CB 2.230 33.926 31.823 -0.212 0.000 1.005 43 V HN 0.680 nan 8.190 nan 0.000 0.428 44 T N 4.962 119.213 114.554 -0.505 0.000 2.809 44 T HA 0.626 4.976 4.350 -0.001 0.000 0.284 44 T C -0.566 173.916 174.700 -0.362 0.000 0.992 44 T CA -0.324 61.474 62.100 -0.504 0.000 0.957 44 T CB 1.345 69.664 68.868 -0.915 0.000 0.942 44 T HN 0.763 nan 8.240 nan 0.000 0.439 45 V N 5.241 125.039 119.914 -0.193 0.000 2.398 45 V HA 0.535 4.655 4.120 -0.001 0.000 0.286 45 V C -0.243 175.821 176.094 -0.050 0.000 1.026 45 V CA -0.744 61.496 62.300 -0.099 0.000 0.868 45 V CB 1.417 33.199 31.823 -0.070 0.000 0.982 45 V HN 0.809 nan 8.190 nan 0.000 0.443 46 I N 4.243 124.812 120.570 -0.002 0.000 2.448 46 I HA 0.462 4.631 4.170 -0.001 0.000 0.281 46 I C 0.839 176.976 176.117 0.033 0.000 1.027 46 I CA -0.295 61.023 61.300 0.029 0.000 1.111 46 I CB 1.671 39.717 38.000 0.076 0.000 1.236 46 I HN 0.723 nan 8.210 nan 0.000 0.452 47 G N 7.011 115.821 108.800 0.017 0.000 2.467 47 G HA2 0.658 4.617 3.960 -0.001 0.000 0.257 47 G HA3 0.658 4.617 3.960 -0.001 0.000 0.257 47 G C -0.512 174.402 174.900 0.024 0.000 1.227 47 G CA -0.257 44.852 45.100 0.016 0.000 0.835 47 G HN 0.520 nan 8.290 nan 0.000 0.556 48 I N 0.868 121.454 120.570 0.026 0.000 2.498 48 I HA 0.459 4.629 4.170 -0.001 0.000 0.290 48 I C 0.390 176.520 176.117 0.020 0.000 1.032 48 I CA -0.730 60.586 61.300 0.027 0.000 1.073 48 I CB 2.612 40.634 38.000 0.036 0.000 1.251 48 I HN 0.688 nan 8.210 nan 0.000 0.426 49 T N 0.980 115.544 114.554 0.017 0.000 2.773 49 T HA 0.903 5.252 4.350 -0.001 0.000 0.278 49 T C 0.405 175.113 174.700 0.014 0.000 1.011 49 T CA -0.041 62.066 62.100 0.013 0.000 1.014 49 T CB 1.766 70.639 68.868 0.007 0.000 1.293 49 T HN 1.172 nan 8.240 nan 0.000 0.554 50 G N 0.330 109.137 108.800 0.012 0.000 2.552 50 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.267 50 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.267 50 G C 1.077 175.985 174.900 0.013 0.000 1.174 50 G CA 0.613 45.720 45.100 0.012 0.000 0.955 50 G HN 1.647 nan 8.290 nan 0.000 0.546 51 G N 1.356 110.164 108.800 0.014 0.000 2.587 51 G HA2 0.218 4.177 3.960 -0.001 0.000 0.217 51 G HA3 0.218 4.177 3.960 -0.001 0.000 0.217 51 G C 1.245 176.155 174.900 0.018 0.000 1.240 51 G CA 2.175 47.284 45.100 0.015 0.000 0.794 51 G HN 1.724 nan 8.290 nan 0.000 0.580 52 I N -1.738 118.845 120.570 0.021 0.000 2.488 52 I HA 0.636 4.806 4.170 -0.001 0.000 0.299 52 I C -0.933 175.199 176.117 0.026 0.000 0.984 52 I CA -0.700 60.615 61.300 0.025 0.000 1.250 52 I CB 1.820 39.837 38.000 0.028 0.000 1.389 52 I HN 0.057 nan 8.210 nan 0.000 0.488 53 E N 3.856 124.074 120.200 0.030 0.000 2.199 53 E HA 0.709 5.058 4.350 -0.001 0.000 0.265 53 E C -0.113 176.511 176.600 0.040 0.000 0.882 53 E CA -0.721 55.697 56.400 0.030 0.000 0.759 53 E CB 2.190 31.907 29.700 0.027 0.000 1.148 53 E HN 1.045 nan 8.360 nan 0.000 0.412 54 G N 1.603 110.426 108.800 0.039 0.000 2.403 54 G HA2 0.224 4.183 3.960 -0.001 0.000 0.223 54 G HA3 0.224 4.183 3.960 -0.001 0.000 0.223 54 G C -1.268 173.660 174.900 0.047 0.000 1.287 54 G CA -0.172 44.959 45.100 0.051 0.000 0.982 54 G HN 0.676 nan 8.290 nan 0.000 0.471 55 S N -1.308 114.429 115.700 0.061 0.000 2.556 55 S HA 0.701 5.170 4.470 -0.001 0.000 0.271 55 S C -1.547 173.103 174.600 0.084 0.000 1.135 55 S CA -0.604 57.632 58.200 0.060 0.000 0.858 55 S CB 2.038 65.266 63.200 0.046 0.000 1.114 55 S HN 1.777 nan 8.310 nan 0.000 0.468 56 L N 2.288 123.566 121.223 0.092 0.000 2.280 56 L HA 0.709 5.049 4.340 -0.001 0.000 0.287 56 L C -1.403 175.551 176.870 0.140 0.000 1.023 56 L CA -0.556 54.365 54.840 0.135 0.000 0.819 56 L CB 0.340 42.489 42.059 0.149 0.000 1.212 56 L HN 0.794 nan 8.230 nan 0.000 0.420 57 I N 6.355 127.025 120.570 0.167 0.000 2.447 57 I HA 0.361 4.530 4.170 -0.001 0.000 0.287 57 I C -1.237 175.013 176.117 0.223 0.000 1.023 57 I CA -0.790 60.576 61.300 0.111 0.000 1.083 57 I CB 1.524 39.568 38.000 0.073 0.000 1.245 57 I HN 0.606 nan 8.210 nan 0.000 0.434 58 Y N 4.135 124.494 120.300 0.099 0.000 2.462 58 Y HA 0.864 5.413 4.550 -0.001 0.000 0.346 58 Y C -0.432 175.427 175.900 -0.070 0.000 0.976 58 Y CA -0.971 57.193 58.100 0.106 0.000 1.044 58 Y CB 1.612 40.202 38.460 0.216 0.000 1.230 58 Y HN 0.511 nan 8.280 nan 0.000 0.455 59 S N 2.559 118.270 115.700 0.018 0.000 2.607 59 S HA 0.906 5.375 4.470 -0.001 0.000 0.273 59 S C -1.353 173.062 174.600 -0.308 0.000 1.148 59 S CA -0.820 57.207 58.200 -0.288 0.000 0.833 59 S CB 2.088 65.247 63.200 -0.068 0.000 1.130 59 S HN 1.128 nan 8.310 nan 0.000 0.470 60 F N -1.648 118.052 119.950 -0.416 0.000 2.773 60 F HA 0.791 5.318 4.527 -0.001 0.000 0.314 60 F C -0.171 175.287 175.800 -0.569 0.000 1.160 60 F CA -0.919 56.571 58.000 -0.850 0.000 0.920 60 F CB 0.457 39.072 39.000 -0.642 0.000 1.323 60 F HN 0.797 nan 8.300 nan 0.000 0.457 61 S N -0.219 115.335 115.700 -0.243 0.000 2.617 61 S HA 0.245 4.714 4.470 -0.001 0.000 0.259 61 S C 1.122 175.806 174.600 0.140 0.000 1.301 61 S CA 0.163 58.401 58.200 0.064 0.000 0.984 61 S CB 1.180 64.449 63.200 0.115 0.000 0.954 61 S HN 1.038 nan 8.310 nan 0.000 0.572 62 S N -0.401 115.361 115.700 0.104 0.000 2.402 62 S HA -0.144 4.326 4.470 -0.001 0.000 0.229 62 S C 1.720 176.360 174.600 0.066 0.000 1.021 62 S CA 1.359 59.612 58.200 0.089 0.000 0.974 62 S CB -0.705 62.532 63.200 0.061 0.000 0.800 62 S HN 0.806 nan 8.310 nan 0.000 0.484 63 E N -0.156 120.073 120.200 0.047 0.000 2.072 63 E HA -0.100 4.249 4.350 -0.001 0.000 0.190 63 E C 1.733 178.304 176.600 -0.049 0.000 0.982 63 E CA 1.484 57.888 56.400 0.007 0.000 0.803 63 E CB -0.276 29.434 29.700 0.017 0.000 0.755 63 E HN 0.529 nan 8.360 nan 0.000 0.453 64 T N 0.811 115.344 114.554 -0.035 0.000 2.867 64 T HA -0.054 4.295 4.350 -0.001 0.000 0.268 64 T C 1.844 176.389 174.700 -0.258 0.000 1.057 64 T CA 1.056 63.073 62.100 -0.138 0.000 1.136 64 T CB -0.195 68.639 68.868 -0.057 0.000 0.874 64 T HN 0.300 nan 8.240 nan 0.000 0.466 65 A N 1.463 124.259 122.820 -0.040 0.000 1.908 65 A HA -0.016 4.303 4.320 -0.001 0.000 0.218 65 A C 2.285 179.843 177.584 -0.043 0.000 1.181 65 A CA 1.228 53.303 52.037 0.063 0.000 0.627 65 A CB -0.862 18.324 19.000 0.310 0.000 0.818 65 A HN 0.468 nan 8.150 nan 0.000 0.445 66 L N -0.787 120.414 121.223 -0.037 0.000 2.017 66 L HA -0.229 4.111 4.340 -0.001 0.000 0.208 66 L C 2.629 179.416 176.870 -0.138 0.000 1.073 66 L CA 1.903 56.732 54.840 -0.018 0.000 0.745 66 L CB -0.518 41.550 42.059 0.013 0.000 0.894 66 L HN 0.356 nan 8.230 nan 0.000 0.432 67 K N -0.344 119.868 120.400 -0.313 0.000 2.063 67 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 67 K C 2.029 178.252 176.600 -0.629 0.000 1.048 67 K CA 1.401 57.329 56.287 -0.598 0.000 0.928 67 K CB -0.337 31.511 32.500 -1.087 0.000 0.713 67 K HN 0.098 nan 8.250 nan 0.000 0.442 68 V N 0.960 120.571 119.914 -0.505 0.000 2.255 68 V HA -0.248 3.871 4.120 -0.001 0.000 0.247 68 V C 2.266 178.312 176.094 -0.081 0.000 1.051 68 V CA 1.672 63.876 62.300 -0.160 0.000 1.018 68 V CB -0.366 31.354 31.823 -0.171 0.000 0.641 68 V HN 0.105 nan 8.190 nan 0.000 0.445 69 V N 0.020 119.861 119.914 -0.122 0.000 2.392 69 V HA -0.250 3.870 4.120 -0.001 0.000 0.249 69 V C 2.527 178.520 176.094 -0.169 0.000 1.059 69 V CA 2.283 64.478 62.300 -0.176 0.000 1.051 69 V CB -0.715 30.923 31.823 -0.308 0.000 0.658 69 V HN 0.578 nan 8.190 nan 0.000 0.455 70 S N 0.325 115.963 115.700 -0.103 0.000 2.368 70 S HA -0.159 4.310 4.470 -0.001 0.000 0.225 70 S C 2.249 176.842 174.600 -0.012 0.000 1.030 70 S CA 1.352 59.534 58.200 -0.030 0.000 0.999 70 S CB -0.500 62.689 63.200 -0.018 0.000 0.844 70 S HN 0.663 nan 8.310 nan 0.000 0.459 71 A N 1.887 124.711 122.820 0.007 0.000 1.877 71 A HA -0.089 4.231 4.320 -0.001 0.000 0.216 71 A C 2.177 179.773 177.584 0.020 0.000 1.186 71 A CA 1.670 53.742 52.037 0.059 0.000 0.620 71 A CB -0.681 18.418 19.000 0.164 0.000 0.822 71 A HN 0.489 nan 8.150 nan 0.000 0.443 72 M N -1.177 118.423 119.600 -0.000 0.000 2.229 72 M HA -0.008 4.471 4.480 -0.001 0.000 0.264 72 M C 0.656 176.939 176.300 -0.028 0.000 1.063 72 M CA 0.799 56.090 55.300 -0.015 0.000 1.114 72 M CB -0.258 32.328 32.600 -0.022 0.000 1.387 72 M HN 0.194 nan 8.290 nan 0.000 0.420 73 M N 0.847 120.419 119.600 -0.046 0.000 3.435 73 M HA 0.204 4.683 4.480 -0.001 0.000 0.205 73 M C 0.943 177.244 176.300 0.002 0.000 1.324 73 M CA 0.096 55.376 55.300 -0.034 0.000 1.455 73 M CB -1.639 30.921 32.600 -0.067 0.000 1.240 73 M HN 0.546 nan 8.290 nan 0.000 0.477 74 G N 0.167 108.969 108.800 0.003 0.000 2.168 74 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.257 74 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.257 74 G C 0.918 175.828 174.900 0.016 0.000 0.997 74 G CA 0.472 45.578 45.100 0.010 0.000 0.708 74 G HN 1.041 nan 8.290 nan 0.000 0.520 75 G N -1.783 107.028 108.800 0.019 0.000 2.143 75 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.248 75 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.248 75 G C 0.804 175.723 174.900 0.032 0.000 0.991 75 G CA 1.329 46.445 45.100 0.026 0.000 0.689 75 G HN 0.734 nan 8.290 nan 0.000 0.522 76 M N 0.241 119.866 119.600 0.041 0.000 1.703 76 M HA 0.579 5.059 4.480 -0.001 0.000 0.141 76 M C 0.993 177.336 176.300 0.071 0.000 1.136 76 M CA 1.054 56.389 55.300 0.058 0.000 0.771 76 M CB -0.891 31.759 32.600 0.082 0.000 0.942 76 M HN 0.833 nan 8.290 nan 0.000 0.416 77 E N -0.134 120.121 120.200 0.092 0.000 2.210 77 E HA 0.522 4.871 4.350 -0.001 0.000 0.266 77 E C -2.021 174.666 176.600 0.144 0.000 0.883 77 E CA -0.518 55.931 56.400 0.082 0.000 0.761 77 E CB 1.592 31.307 29.700 0.025 0.000 1.156 77 E HN 0.496 nan 8.360 nan 0.000 0.412 78 Y N 1.737 122.018 120.300 -0.031 0.000 2.329 78 Y HA 0.305 4.855 4.550 -0.000 0.000 0.328 78 Y C 0.574 176.456 175.900 -0.031 0.000 0.992 78 Y CA -0.998 57.086 58.100 -0.027 0.000 1.151 78 Y CB 2.176 40.619 38.460 -0.029 0.000 1.150 78 Y HN 0.700 nan 8.280 nan 0.000 0.450 79 N N 0.805 119.394 118.700 -0.185 0.000 2.250 79 N HA 0.158 4.898 4.740 -0.001 0.000 0.190 79 N C -0.836 174.633 175.510 -0.069 0.000 1.116 79 N CA -0.135 52.857 53.050 -0.096 0.000 0.881 79 N CB 0.596 39.021 38.487 -0.103 0.000 1.006 79 N HN 0.429 nan 8.380 nan 0.000 0.491 80 Q N -0.155 119.586 119.800 -0.098 0.000 2.423 80 Q HA 0.441 4.781 4.340 -0.001 0.000 0.278 80 Q C -1.269 174.802 176.000 0.118 0.000 1.097 80 Q CA -0.731 55.065 55.803 -0.012 0.000 0.809 80 Q CB 2.285 30.990 28.738 -0.055 0.000 1.391 80 Q HN -0.003 nan 8.270 nan 0.000 0.428 81 L N 3.052 124.337 121.223 0.102 0.000 2.796 81 L HA 0.208 4.547 4.340 -0.001 0.000 0.235 81 L C -0.763 176.174 176.870 0.111 0.000 1.344 81 L CA -0.030 54.886 54.840 0.126 0.000 1.245 81 L CB -1.120 40.988 42.059 0.082 0.000 1.556 81 L HN 0.634 nan 8.230 nan 0.000 0.423 82 D N -1.856 118.636 120.400 0.153 0.000 2.356 82 D HA -0.080 4.559 4.640 -0.001 0.000 0.258 82 D C 1.000 177.362 176.300 0.103 0.000 1.279 82 D CA -0.201 53.867 54.000 0.115 0.000 1.016 82 D CB 0.419 41.291 40.800 0.120 0.000 1.107 82 D HN 0.154 nan 8.370 nan 0.000 0.544 83 E N -1.045 119.202 120.200 0.078 0.000 2.077 83 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 83 E C 1.950 178.582 176.600 0.054 0.000 0.989 83 E CA 0.487 56.920 56.400 0.054 0.000 0.800 83 E CB -0.208 29.516 29.700 0.040 0.000 0.746 83 E HN 0.436 nan 8.360 nan 0.000 0.452 84 L N 0.931 122.202 121.223 0.081 0.000 2.127 84 L HA -0.121 4.218 4.340 -0.001 0.000 0.211 84 L C 2.198 179.043 176.870 -0.042 0.000 1.089 84 L CA 2.155 57.021 54.840 0.043 0.000 0.757 84 L CB -0.792 41.331 42.059 0.106 0.000 0.899 84 L HN 0.092 nan 8.230 nan 0.000 0.434 85 A N -0.677 122.139 122.820 -0.007 0.000 1.873 85 A HA -0.110 4.209 4.320 -0.001 0.000 0.215 85 A C 2.264 179.843 177.584 -0.008 0.000 1.186 85 A CA 1.729 53.724 52.037 -0.071 0.000 0.616 85 A CB -0.795 18.244 19.000 0.065 0.000 0.823 85 A HN 0.469 nan 8.150 nan 0.000 0.442 86 L N -0.452 120.785 121.223 0.025 0.000 2.141 86 L HA -0.124 4.215 4.340 -0.001 0.000 0.209 86 L C 2.736 179.615 176.870 0.016 0.000 1.094 86 L CA 1.235 56.088 54.840 0.023 0.000 0.763 86 L CB -0.233 41.837 42.059 0.018 0.000 0.908 86 L HN 0.320 nan 8.230 nan 0.000 0.437 87 S N -0.416 115.289 115.700 0.009 0.000 2.406 87 S HA -0.081 4.388 4.470 -0.001 0.000 0.228 87 S C 2.133 176.738 174.600 0.008 0.000 1.020 87 S CA 1.028 59.233 58.200 0.008 0.000 0.965 87 S CB -0.059 63.144 63.200 0.005 0.000 0.798 87 S HN 0.495 nan 8.310 nan 0.000 0.488 88 A N 1.335 124.149 122.820 -0.009 0.000 1.897 88 A HA 0.053 4.373 4.320 -0.001 0.000 0.215 88 A C 1.989 179.602 177.584 0.048 0.000 1.181 88 A CA 0.962 52.994 52.037 -0.008 0.000 0.620 88 A CB -0.576 18.381 19.000 -0.072 0.000 0.821 88 A HN 0.483 nan 8.150 nan 0.000 0.443 89 I N -0.250 120.364 120.570 0.073 0.000 2.394 89 I HA -0.149 4.020 4.170 -0.001 0.000 0.251 89 I C 2.559 178.744 176.117 0.113 0.000 1.136 89 I CA 0.921 62.310 61.300 0.148 0.000 1.425 89 I CB -0.371 37.729 38.000 0.167 0.000 1.079 89 I HN 0.398 nan 8.210 nan 0.000 0.425 90 G N -0.068 108.767 108.800 0.059 0.000 2.422 90 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.218 90 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.218 90 G C 1.584 176.519 174.900 0.058 0.000 1.140 90 G CA 0.273 45.397 45.100 0.040 0.000 0.775 90 G HN 0.311 nan 8.290 nan 0.000 0.545 91 E N -0.146 120.090 120.200 0.060 0.000 2.107 91 E HA 0.043 4.392 4.350 -0.001 0.000 0.191 91 E C 2.445 179.099 176.600 0.090 0.000 0.982 91 E CA 0.106 56.541 56.400 0.059 0.000 0.809 91 E CB -0.138 29.585 29.700 0.038 0.000 0.756 91 E HN 0.365 nan 8.360 nan 0.000 0.459 92 L N 0.418 121.720 121.223 0.131 0.000 2.079 92 L HA -0.145 4.195 4.340 -0.001 0.000 0.210 92 L C 2.301 179.319 176.870 0.247 0.000 1.081 92 L CA 1.478 56.433 54.840 0.191 0.000 0.752 92 L CB -0.515 41.717 42.059 0.289 0.000 0.896 92 L HN 0.169 nan 8.230 nan 0.000 0.433 93 G N -0.589 108.349 108.800 0.231 0.000 2.404 93 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.215 93 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.215 93 G C 1.320 176.309 174.900 0.149 0.000 1.174 93 G CA 0.558 45.786 45.100 0.214 0.000 0.780 93 G HN 0.344 nan 8.290 nan 0.000 0.537 94 N N 0.088 118.847 118.700 0.099 0.000 2.309 94 N HA -0.045 4.695 4.740 -0.001 0.000 0.182 94 N C 2.214 177.766 175.510 0.069 0.000 1.018 94 N CA 0.768 53.860 53.050 0.070 0.000 0.876 94 N CB -0.151 38.365 38.487 0.048 0.000 0.972 94 N HN 0.173 nan 8.380 nan 0.000 0.434 95 M N 0.315 119.961 119.600 0.078 0.000 2.123 95 M HA -0.014 4.465 4.480 -0.001 0.000 0.263 95 M C 1.941 178.280 176.300 0.064 0.000 1.069 95 M CA 1.147 56.481 55.300 0.057 0.000 1.133 95 M CB -1.542 31.085 32.600 0.046 0.000 1.356 95 M HN 0.013 nan 8.290 nan 0.000 0.415 96 T N 1.332 115.948 114.554 0.103 0.000 2.720 96 T HA -0.084 4.266 4.350 -0.001 0.000 0.268 96 T C 1.927 176.693 174.700 0.109 0.000 1.037 96 T CA 1.692 63.860 62.100 0.112 0.000 1.144 96 T CB -0.383 68.618 68.868 0.221 0.000 0.864 96 T HN 0.464 nan 8.240 nan 0.000 0.444 97 A N 1.434 124.321 122.820 0.112 0.000 1.898 97 A HA 0.182 4.501 4.320 -0.001 0.000 0.216 97 A C 2.656 180.276 177.584 0.059 0.000 1.181 97 A CA 1.726 53.813 52.037 0.084 0.000 0.620 97 A CB -1.372 17.671 19.000 0.072 0.000 0.819 97 A HN 0.503 nan 8.150 nan 0.000 0.442 98 G N -0.037 108.794 108.800 0.052 0.000 2.446 98 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.217 98 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.217 98 G C 1.650 176.569 174.900 0.033 0.000 1.168 98 G CA 1.551 46.673 45.100 0.037 0.000 0.771 98 G HN 0.529 nan 8.290 nan 0.000 0.551 99 K N 0.445 120.865 120.400 0.034 0.000 2.097 99 K HA 0.143 4.463 4.320 -0.001 0.000 0.205 99 K C 2.317 178.939 176.600 0.036 0.000 1.050 99 K CA 0.688 56.992 56.287 0.029 0.000 0.938 99 K CB -0.701 31.812 32.500 0.022 0.000 0.718 99 K HN 0.307 nan 8.250 nan 0.000 0.442 100 L N -0.212 121.039 121.223 0.047 0.000 2.083 100 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 100 L C 2.098 178.992 176.870 0.039 0.000 1.083 100 L CA 1.625 56.495 54.840 0.050 0.000 0.752 100 L CB -0.516 41.582 42.059 0.065 0.000 0.899 100 L HN 0.359 nan 8.230 nan 0.000 0.433 101 A N -0.625 122.216 122.820 0.035 0.000 1.854 101 A HA -0.236 4.084 4.320 -0.001 0.000 0.214 101 A C 2.232 179.830 177.584 0.023 0.000 1.192 101 A CA 1.403 53.457 52.037 0.028 0.000 0.611 101 A CB -0.602 18.413 19.000 0.026 0.000 0.832 101 A HN 0.391 nan 8.150 nan 0.000 0.442 102 M N 0.448 120.062 119.600 0.022 0.000 2.073 102 M HA -0.234 4.246 4.480 -0.001 0.000 0.258 102 M C 2.234 178.545 176.300 0.018 0.000 1.070 102 M CA 2.970 58.280 55.300 0.018 0.000 1.103 102 M CB -0.993 31.617 32.600 0.016 0.000 1.321 102 M HN 0.422 nan 8.290 nan 0.000 0.405 103 K N -0.190 120.223 120.400 0.022 0.000 2.362 103 K HA -0.038 4.281 4.320 -0.001 0.000 0.200 103 K C 1.120 177.732 176.600 0.020 0.000 1.046 103 K CA 0.964 57.264 56.287 0.022 0.000 0.952 103 K CB -0.722 31.794 32.500 0.027 0.000 0.753 103 K HN 0.394 nan 8.250 nan 0.000 0.466 104 L N 1.573 122.809 121.223 0.021 0.000 2.701 104 L HA 0.347 4.686 4.340 -0.001 0.000 0.237 104 L C 1.309 178.189 176.870 0.017 0.000 1.204 104 L CA 0.407 55.259 54.840 0.020 0.000 1.109 104 L CB 0.387 42.461 42.059 0.024 0.000 1.409 104 L HN 0.442 nan 8.230 nan 0.000 0.428 105 E N -1.044 119.165 120.200 0.014 0.000 2.473 105 E HA 0.359 4.708 4.350 -0.001 0.000 0.204 105 E C 0.722 177.328 176.600 0.010 0.000 0.994 105 E CA 0.899 57.306 56.400 0.012 0.000 0.945 105 E CB -0.262 29.444 29.700 0.011 0.000 0.990 105 E HN 0.670 nan 8.360 nan 0.000 0.493 111 V N -1.577 118.346 119.914 0.014 0.000 3.040 111 V HA 0.910 5.030 4.120 -0.001 0.000 0.312 111 V C -1.039 175.064 176.094 0.016 0.000 1.115 111 V CA -1.127 61.183 62.300 0.016 0.000 0.998 111 V CB 2.418 34.253 31.823 0.019 0.000 1.042 111 V HN 0.598 nan 8.190 nan 0.000 0.433 112 D N 2.169 122.578 120.400 0.016 0.000 2.481 112 D HA 0.692 5.331 4.640 -0.001 0.000 0.244 112 D C -0.772 175.539 176.300 0.019 0.000 1.057 112 D CA -0.349 53.660 54.000 0.015 0.000 0.848 112 D CB 1.878 42.685 40.800 0.011 0.000 1.388 112 D HN 0.581 nan 8.370 nan 0.000 0.475 113 I N 1.414 121.996 120.570 0.021 0.000 2.392 113 I HA 0.298 4.467 4.170 -0.001 0.000 0.295 113 I C 0.792 176.921 176.117 0.020 0.000 0.985 113 I CA -0.369 60.946 61.300 0.025 0.000 1.221 113 I CB 1.362 39.382 38.000 0.032 0.000 1.366 113 I HN 0.256 nan 8.210 nan 0.000 0.467 114 T N 7.040 121.605 114.554 0.019 0.000 2.909 114 T HA 0.388 4.738 4.350 -0.001 0.000 0.286 114 T C -2.302 172.406 174.700 0.014 0.000 1.002 114 T CA -1.004 61.103 62.100 0.011 0.000 1.074 114 T CB 1.286 70.157 68.868 0.005 0.000 0.984 114 T HN 0.316 nan 8.240 nan 0.000 0.495 115 P HA 0.214 nan 4.420 nan 0.000 0.268 115 P C -2.348 174.955 177.300 0.006 0.000 1.205 115 P CA -1.112 61.994 63.100 0.010 0.000 0.771 115 P CB -0.116 31.586 31.700 0.004 0.000 0.858 116 P HA 0.096 nan 4.420 nan 0.000 0.272 116 P C -0.787 176.500 177.300 -0.022 0.000 1.230 116 P CA 0.179 63.277 63.100 -0.002 0.000 0.788 116 P CB 0.612 32.320 31.700 0.015 0.000 0.949 117 T N 0.602 115.129 114.554 -0.046 0.000 2.848 117 T HA 0.360 4.710 4.350 -0.001 0.000 0.285 117 T C -0.466 174.182 174.700 -0.087 0.000 0.995 117 T CA -0.425 61.642 62.100 -0.055 0.000 0.970 117 T CB 1.147 69.983 68.868 -0.053 0.000 0.976 117 T HN 0.084 nan 8.240 nan 0.000 0.441 118 V N 3.897 123.764 119.914 -0.080 0.000 2.384 118 V HA 0.548 4.667 4.120 -0.001 0.000 0.287 118 V C -0.219 175.818 176.094 -0.096 0.000 1.020 118 V CA -0.673 61.562 62.300 -0.109 0.000 0.850 118 V CB 1.612 33.386 31.823 -0.083 0.000 0.987 118 V HN 0.712 nan 8.190 nan 0.000 0.436 119 V N 4.300 124.141 119.914 -0.121 0.000 2.555 119 V HA 0.803 4.922 4.120 -0.001 0.000 0.302 119 V C 0.015 176.042 176.094 -0.112 0.000 1.038 119 V CA -0.334 61.907 62.300 -0.098 0.000 0.887 119 V CB 2.091 33.859 31.823 -0.092 0.000 0.991 119 V HN 1.013 nan 8.190 nan 0.000 0.434 120 S N 2.073 117.725 115.700 -0.080 0.000 2.564 120 S HA 1.025 5.495 4.470 -0.001 0.000 0.274 120 S C -0.289 174.282 174.600 -0.048 0.000 1.124 120 S CA -0.051 58.105 58.200 -0.073 0.000 0.869 120 S CB 2.318 65.485 63.200 -0.055 0.000 1.105 120 S HN 1.701 nan 8.310 nan 0.000 0.472 121 G N 1.235 110.011 108.800 -0.039 0.000 2.367 121 G HA2 0.413 4.372 3.960 -0.001 0.000 0.272 121 G HA3 0.413 4.372 3.960 -0.001 0.000 0.272 121 G C -2.020 172.869 174.900 -0.018 0.000 1.271 121 G CA -1.058 44.027 45.100 -0.025 0.000 0.893 121 G HN 0.784 nan 8.290 nan 0.000 0.485 122 R N -0.066 120.425 120.500 -0.015 0.000 2.589 122 R HA 0.548 4.887 4.340 -0.001 0.000 0.293 122 R C -0.668 175.623 176.300 -0.017 0.000 0.963 122 R CA -0.230 55.865 56.100 -0.009 0.000 0.905 122 R CB 1.554 31.851 30.300 -0.005 0.000 1.144 122 R HN 0.684 nan 8.270 nan 0.000 0.459 123 D N 1.901 122.291 120.400 -0.015 0.000 2.689 123 D HA -0.172 4.467 4.640 -0.001 0.000 0.237 123 D C -0.851 175.425 176.300 -0.040 0.000 1.148 123 D CA 0.493 54.477 54.000 -0.027 0.000 0.656 123 D CB -0.516 40.269 40.800 -0.025 0.000 1.050 123 D HN 0.389 nan 8.370 nan 0.000 0.426 124 L N 0.284 121.482 121.223 -0.042 0.000 2.530 124 L HA 0.052 4.392 4.340 -0.001 0.000 0.273 124 L C 1.145 177.973 176.870 -0.070 0.000 1.141 124 L CA 0.332 55.140 54.840 -0.054 0.000 0.905 124 L CB 0.311 42.335 42.059 -0.058 0.000 1.202 124 L HN 0.056 nan 8.230 nan 0.000 0.473 125 K N 6.118 126.477 120.400 -0.067 0.000 2.240 125 K HA 0.511 4.830 4.320 -0.001 0.000 0.271 125 K C -0.844 175.713 176.600 -0.072 0.000 1.018 125 K CA -0.454 55.784 56.287 -0.081 0.000 0.874 125 K CB 1.093 33.548 32.500 -0.075 0.000 1.098 125 K HN 0.488 nan 8.250 nan 0.000 0.458 126 I N 3.444 123.962 120.570 -0.087 0.000 2.404 126 I HA 0.249 4.419 4.170 -0.001 0.000 0.293 126 I C -0.193 175.898 176.117 -0.045 0.000 0.992 126 I CA -1.039 60.221 61.300 -0.067 0.000 1.149 126 I CB 1.692 39.638 38.000 -0.091 0.000 1.315 126 I HN 0.351 nan 8.210 nan 0.000 0.446 127 K N 4.699 125.105 120.400 0.010 0.000 2.265 127 K HA 0.504 4.823 4.320 -0.001 0.000 0.267 127 K C -0.888 175.800 176.600 0.146 0.000 0.994 127 K CA -0.234 56.087 56.287 0.056 0.000 0.860 127 K CB 1.602 34.160 32.500 0.097 0.000 1.099 127 K HN 0.562 nan 8.250 nan 0.000 0.448 128 S N 3.919 119.694 115.700 0.126 0.000 2.536 128 S HA 0.649 5.118 4.470 -0.001 0.000 0.298 128 S C -1.400 173.346 174.600 0.242 0.000 1.083 128 S CA -0.706 57.621 58.200 0.211 0.000 0.995 128 S CB 0.307 63.569 63.200 0.103 0.000 1.058 128 S HN 0.397 nan 8.310 nan 0.000 0.488 129 F N 2.864 122.819 119.950 0.008 0.000 2.334 129 F HA 0.705 5.234 4.527 0.002 0.000 0.367 129 F C 1.042 176.851 175.800 0.016 0.000 1.115 129 F CA 0.126 58.133 58.000 0.010 0.000 1.116 129 F CB 1.055 40.058 39.000 0.006 0.000 1.230 129 F HN 0.936 nan 8.300 nan 0.000 0.484 130 G N 1.061 109.911 108.800 0.084 0.000 2.428 130 G HA2 0.100 4.060 3.960 -0.001 0.000 0.681 130 G HA3 0.100 4.060 3.960 -0.001 0.000 0.681 130 G C -1.326 173.599 174.900 0.041 0.000 1.340 130 G CA -0.987 44.152 45.100 0.065 0.000 0.915 130 G HN 0.620 nan 8.290 nan 0.000 0.645 131 V N 1.582 121.515 119.914 0.031 0.000 2.583 131 V HA 0.322 4.442 4.120 -0.001 0.000 0.302 131 V C 0.845 176.967 176.094 0.047 0.000 1.033 131 V CA 0.562 62.877 62.300 0.026 0.000 1.194 131 V CB -0.452 31.383 31.823 0.020 0.000 0.879 131 V HN 0.610 nan 8.190 nan 0.000 0.482 132 I N 7.155 127.757 120.570 0.053 0.000 2.392 132 I HA 0.371 4.540 4.170 -0.001 0.000 0.295 132 I C -0.381 175.790 176.117 0.090 0.000 0.985 132 I CA -0.689 60.667 61.300 0.094 0.000 1.221 132 I CB 1.671 39.752 38.000 0.134 0.000 1.366 132 I HN 0.543 nan 8.210 nan 0.000 0.467 133 L N 7.614 128.892 121.223 0.091 0.000 2.295 133 L HA 0.415 4.754 4.340 -0.001 0.000 0.281 133 L C -0.220 176.661 176.870 0.018 0.000 1.018 133 L CA -0.129 54.742 54.840 0.051 0.000 0.841 133 L CB 0.741 42.822 42.059 0.037 0.000 1.218 133 L HN 0.496 nan 8.230 nan 0.000 0.424 134 K N 5.144 125.533 120.400 -0.019 0.000 2.144 134 K HA 0.534 4.854 4.320 -0.001 0.000 0.270 134 K C -1.568 174.948 176.600 -0.140 0.000 1.005 134 K CA -0.628 55.533 56.287 -0.211 0.000 0.932 134 K CB 0.954 33.391 32.500 -0.105 0.000 1.021 134 K HN 0.788 nan 8.250 nan 0.000 0.462 135 L N 6.582 127.696 121.223 -0.181 0.000 2.620 135 L HA 0.370 4.709 4.340 -0.001 0.000 0.261 135 L C -2.464 174.400 176.870 -0.009 0.000 0.978 135 L CA -1.693 53.113 54.840 -0.056 0.000 0.897 135 L CB 2.097 44.144 42.059 -0.021 0.000 1.207 135 L HN 0.625 nan 8.230 nan 0.000 0.425 136 P HA 0.274 nan 4.420 nan 0.000 0.271 136 P C -0.979 176.377 177.300 0.094 0.000 1.218 136 P CA 0.029 63.180 63.100 0.085 0.000 0.780 136 P CB 1.481 33.227 31.700 0.077 0.000 0.901 137 I N 0.858 121.516 120.570 0.148 0.000 2.607 137 I HA 0.172 4.342 4.170 -0.001 0.000 0.290 137 I C -0.125 176.038 176.117 0.077 0.000 1.129 137 I CA -0.641 60.712 61.300 0.089 0.000 1.042 137 I CB 2.258 40.295 38.000 0.062 0.000 1.242 137 I HN 0.144 nan 8.210 nan 0.000 0.421 138 S N 4.025 119.726 115.700 0.000 0.000 2.422 138 S HA 0.451 4.921 4.470 -0.001 0.000 0.308 138 S C 0.581 175.095 174.600 -0.143 0.000 1.097 138 S CA -0.509 57.681 58.200 -0.017 0.000 1.099 138 S CB 1.711 64.909 63.200 -0.004 0.000 0.976 138 S HN 0.443 nan 8.310 nan 0.000 0.471 139 V N 2.625 122.419 119.914 -0.199 0.000 3.001 139 V HA 0.214 4.334 4.120 -0.001 0.000 0.228 139 V C 0.716 176.480 176.094 -0.550 0.000 1.204 139 V CA 0.604 62.603 62.300 -0.502 0.000 1.247 139 V CB -0.509 30.855 31.823 -0.765 0.000 1.093 139 V HN 0.802 nan 8.190 nan 0.000 0.504 140 F N 0.080 120.001 119.950 -0.048 0.000 2.553 140 F HA 0.372 4.898 4.527 -0.001 0.000 0.282 140 F C 1.187 176.985 175.800 -0.002 0.000 1.089 140 F CA 0.353 58.336 58.000 -0.028 0.000 1.411 140 F CB 0.280 39.265 39.000 -0.025 0.000 1.125 140 F HN 0.028 nan 8.300 nan 0.000 0.610 141 S N -1.245 114.572 115.700 0.195 0.000 2.811 141 S HA 0.274 4.743 4.470 -0.001 0.000 0.311 141 S C -0.752 173.908 174.600 0.100 0.000 1.152 141 S CA -0.930 57.349 58.200 0.131 0.000 0.864 141 S CB 1.460 64.743 63.200 0.138 0.000 1.226 141 S HN -0.097 nan 8.310 nan 0.000 0.541 142 E N 2.510 122.762 120.200 0.087 0.000 2.220 142 E HA 0.080 4.429 4.350 -0.001 0.000 0.272 142 E C -0.484 176.180 176.600 0.107 0.000 1.099 142 E CA 0.267 56.714 56.400 0.078 0.000 0.907 142 E CB -0.152 29.587 29.700 0.064 0.000 1.022 142 E HN 0.581 nan 8.360 nan 0.000 0.428 143 E N 2.224 122.492 120.200 0.113 0.000 2.240 143 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 143 E C -0.067 176.661 176.600 0.215 0.000 1.385 143 E CA 0.612 57.105 56.400 0.155 0.000 0.686 143 E CB -0.588 29.191 29.700 0.132 0.000 1.125 143 E HN 0.532 nan 8.360 nan 0.000 0.359 144 D N -0.371 120.175 120.400 0.243 0.000 2.360 144 D HA 0.026 4.665 4.640 -0.001 0.000 0.210 144 D C 0.183 176.663 176.300 0.301 0.000 1.047 144 D CA 0.233 54.386 54.000 0.254 0.000 0.854 144 D CB 0.132 41.080 40.800 0.247 0.000 0.936 144 D HN 0.230 nan 8.370 nan 0.000 0.514 145 F N 1.550 121.589 119.950 0.148 0.000 2.508 145 F HA 0.327 4.853 4.527 -0.001 0.000 0.325 145 F C -0.705 175.228 175.800 0.222 0.000 1.090 145 F CA -1.044 57.079 58.000 0.204 0.000 0.945 145 F CB 1.768 40.850 39.000 0.138 0.000 1.156 145 F HN -0.208 nan 8.300 nan 0.000 0.463 146 D N 4.953 125.589 120.400 0.393 0.000 2.575 146 D HA 0.201 4.841 4.640 -0.001 0.000 0.250 146 D C -1.456 175.005 176.300 0.270 0.000 1.279 146 D CA -0.322 53.857 54.000 0.298 0.000 0.925 146 D CB 1.482 42.487 40.800 0.342 0.000 1.261 146 D HN 0.505 nan 8.370 nan 0.000 0.567 147 L N 2.660 123.970 121.223 0.145 0.000 2.264 147 L HA 0.417 4.756 4.340 -0.001 0.000 0.289 147 L C -1.096 175.723 176.870 -0.085 0.000 1.044 147 L CA -0.575 54.359 54.840 0.155 0.000 0.807 147 L CB 0.526 42.684 42.059 0.165 0.000 1.192 147 L HN 0.454 nan 8.230 nan 0.000 0.425 148 H N 4.908 124.071 119.070 0.154 0.000 2.489 148 H HA 0.496 5.051 4.556 -0.001 0.000 0.343 148 H C -0.926 174.462 175.328 0.101 0.000 1.086 148 H CA -0.351 55.763 56.048 0.110 0.000 1.198 148 H CB 1.824 31.641 29.762 0.091 0.000 1.490 148 H HN 0.461 nan 8.280 nan 0.000 0.504 149 L N 3.213 124.538 121.223 0.171 0.000 2.316 149 L HA 0.393 4.733 4.340 -0.001 0.000 0.280 149 L C -0.304 176.635 176.870 0.116 0.000 1.006 149 L CA -0.681 54.235 54.840 0.126 0.000 0.836 149 L CB 1.155 43.267 42.059 0.087 0.000 1.221 149 L HN 0.625 nan 8.230 nan 0.000 0.418 150 S N 2.615 118.381 115.700 0.111 0.000 2.549 150 S HA 0.888 5.358 4.470 -0.001 0.000 0.297 150 S C -0.290 174.359 174.600 0.081 0.000 1.115 150 S CA -0.614 57.645 58.200 0.098 0.000 1.059 150 S CB 2.464 65.729 63.200 0.109 0.000 1.046 150 S HN 0.236 nan 8.310 nan 0.000 0.506 151 V N 1.425 121.382 119.914 0.071 0.000 3.426 151 V HA 0.511 4.630 4.120 -0.001 0.000 0.305 151 V C 0.210 176.340 176.094 0.061 0.000 1.350 151 V CA -1.329 61.007 62.300 0.060 0.000 1.013 151 V CB 0.906 32.757 31.823 0.048 0.000 1.191 151 V HN 0.946 nan 8.190 nan 0.000 0.479 152 K N 0.000 120.429 120.400 0.049 0.000 2.780 152 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 152 K CA 0.000 56.315 56.287 0.047 0.000 0.838 152 K CB 0.000 32.521 32.500 0.035 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543