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 1jzd_1_A DATA FIRST_RESID -3 DATA SEQUENCE GAMADDAAIQ QTLAKMGIKS SDIQPAPVAG MKTVLTNSGV LYITDDGKHI DATA SEQUENCE IQGPMYDVSG TAPVNVTNKM LLKQLNALEK EMIVYKAPQE KHVITVFTDI DATA SEQUENCE TCGYSHKLHE QMADYNALGI TVRYLAFPRQ GLDSDAEKEM KAIWcAKDKN DATA SEQUENCE KAFDDVMAGK SVAPAScDVD IADHYALGVQ LGVSGTPAVV LSNGTLVPGY DATA SEQUENCE QPPKEMKEFL DEHQKMTSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -3 G C 0.000 174.901 174.900 0.002 0.000 0.946 -3 G CA 0.000 45.102 45.100 0.003 0.000 0.502 -2 A N 1.853 124.674 122.820 0.002 0.000 1.870 -2 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 -2 A C 2.485 180.070 177.584 0.001 0.000 1.286 -2 A CA 2.893 54.930 52.037 0.001 0.000 0.682 -2 A CB -0.683 18.317 19.000 -0.001 0.000 0.844 -2 A HN 0.387 nan 8.150 nan 0.000 0.460 -1 M N -1.275 118.325 119.600 0.000 0.000 2.538 -1 M HA -0.393 4.086 4.480 -0.001 0.000 0.254 -1 M C 2.245 178.546 176.300 0.001 0.000 1.002 -1 M CA 2.611 57.911 55.300 0.000 0.000 1.026 -1 M CB -1.956 30.644 32.600 0.000 0.000 1.371 -1 M HN 0.642 nan 8.290 nan 0.000 0.441 0 A N -0.849 121.972 122.820 0.002 0.000 1.874 0 A HA -0.110 4.209 4.320 -0.001 0.000 0.214 0 A C 1.843 179.429 177.584 0.003 0.000 1.189 0 A CA 1.598 53.636 52.037 0.003 0.000 0.615 0 A CB -0.547 18.455 19.000 0.003 0.000 0.830 0 A HN 0.527 nan 8.150 nan 0.000 0.443 1 D N 0.735 121.138 120.400 0.004 0.000 2.144 1 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 1 D C 0.440 176.743 176.300 0.006 0.000 0.978 1 D CA 1.204 55.207 54.000 0.006 0.000 0.833 1 D CB -0.369 40.435 40.800 0.007 0.000 0.961 1 D HN 0.374 nan 8.370 nan 0.000 0.470 2 D N 0.349 120.751 120.400 0.003 0.000 2.319 2 D HA 0.125 4.764 4.640 -0.001 0.000 0.230 2 D C 1.734 178.034 176.300 0.000 0.000 1.094 2 D CA 0.033 54.033 54.000 0.001 0.000 0.856 2 D CB 0.187 40.986 40.800 -0.002 0.000 0.915 2 D HN 0.055 nan 8.370 nan 0.000 0.517 3 A N 1.398 124.218 122.820 0.001 0.000 1.865 3 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 3 A C 2.353 179.937 177.584 -0.000 0.000 1.191 3 A CA 2.042 54.079 52.037 0.000 0.000 0.623 3 A CB -0.621 18.380 19.000 0.001 0.000 0.826 3 A HN 0.277 nan 8.150 nan 0.000 0.444 4 A N -0.468 122.353 122.820 0.002 0.000 1.933 4 A HA -0.067 4.253 4.320 -0.001 0.000 0.218 4 A C 2.132 179.715 177.584 -0.001 0.000 1.175 4 A CA 1.586 53.624 52.037 0.001 0.000 0.628 4 A CB -0.568 18.436 19.000 0.006 0.000 0.814 4 A HN 0.527 nan 8.150 nan 0.000 0.444 5 I N -0.832 119.739 120.570 0.000 0.000 2.233 5 I HA -0.263 3.907 4.170 -0.001 0.000 0.243 5 I C 2.716 178.829 176.117 -0.007 0.000 1.093 5 I CA 1.249 62.547 61.300 -0.003 0.000 1.380 5 I CB -0.486 37.512 38.000 -0.003 0.000 1.067 5 I HN 0.398 nan 8.210 nan 0.000 0.413 6 Q N 0.350 120.146 119.800 -0.007 0.000 2.152 6 Q HA -0.322 4.017 4.340 -0.001 0.000 0.206 6 Q C 2.182 178.177 176.000 -0.008 0.000 0.985 6 Q CA 1.854 57.653 55.803 -0.008 0.000 0.863 6 Q CB -0.275 28.459 28.738 -0.006 0.000 0.904 6 Q HN 0.550 nan 8.270 nan 0.000 0.422 7 Q N 0.013 119.809 119.800 -0.007 0.000 2.079 7 Q HA -0.138 4.201 4.340 -0.001 0.000 0.200 7 Q C 1.750 177.744 176.000 -0.010 0.000 0.974 7 Q CA 1.579 57.377 55.803 -0.008 0.000 0.840 7 Q CB 0.119 28.853 28.738 -0.007 0.000 0.898 7 Q HN 0.263 nan 8.270 nan 0.000 0.430 8 T N 1.381 115.929 114.554 -0.011 0.000 2.821 8 T HA -0.077 4.272 4.350 -0.001 0.000 0.267 8 T C 1.752 176.445 174.700 -0.013 0.000 1.046 8 T CA 1.060 63.151 62.100 -0.014 0.000 1.139 8 T CB -0.125 68.734 68.868 -0.015 0.000 0.871 8 T HN 0.248 nan 8.240 nan 0.000 0.454 9 L N 0.684 121.900 121.223 -0.012 0.000 2.046 9 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 9 L C 3.043 179.907 176.870 -0.010 0.000 1.077 9 L CA 1.308 56.141 54.840 -0.012 0.000 0.747 9 L CB -0.697 41.354 42.059 -0.014 0.000 0.896 9 L HN 0.239 nan 8.230 nan 0.000 0.432 10 A N 0.125 122.939 122.820 -0.009 0.000 1.898 10 A HA -0.246 4.074 4.320 -0.001 0.000 0.216 10 A C 2.404 179.983 177.584 -0.008 0.000 1.181 10 A CA 1.867 53.900 52.037 -0.008 0.000 0.620 10 A CB -0.450 18.546 19.000 -0.007 0.000 0.819 10 A HN 0.327 nan 8.150 nan 0.000 0.442 11 K N -1.210 119.184 120.400 -0.010 0.000 2.147 11 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 11 K C 1.178 177.772 176.600 -0.010 0.000 1.049 11 K CA 1.474 57.755 56.287 -0.010 0.000 0.936 11 K CB -0.134 32.358 32.500 -0.013 0.000 0.722 11 K HN 0.343 nan 8.250 nan 0.000 0.446 12 M N -0.236 119.358 119.600 -0.010 0.000 2.495 12 M HA 0.155 4.634 4.480 -0.001 0.000 0.237 12 M C 0.962 177.258 176.300 -0.007 0.000 1.131 12 M CA 0.697 55.992 55.300 -0.008 0.000 1.032 12 M CB -0.043 32.552 32.600 -0.009 0.000 1.513 12 M HN 0.404 nan 8.290 nan 0.000 0.488 13 G N 1.389 110.186 108.800 -0.007 0.000 2.168 13 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.257 13 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.257 13 G C 0.183 175.080 174.900 -0.006 0.000 0.997 13 G CA -0.238 44.859 45.100 -0.005 0.000 0.708 13 G HN 0.404 nan 8.290 nan 0.000 0.520 14 I N 1.563 122.129 120.570 -0.007 0.000 2.349 14 I HA 0.107 4.277 4.170 -0.001 0.000 0.302 14 I C 1.748 177.860 176.117 -0.008 0.000 1.180 14 I CA 0.249 61.544 61.300 -0.008 0.000 1.405 14 I CB 0.390 38.383 38.000 -0.012 0.000 1.474 14 I HN 0.284 nan 8.210 nan 0.000 0.632 15 K N 3.015 123.411 120.400 -0.006 0.000 2.147 15 K HA -0.068 4.252 4.320 -0.001 0.000 0.205 15 K C 0.782 177.379 176.600 -0.006 0.000 1.049 15 K CA 0.545 56.829 56.287 -0.005 0.000 0.936 15 K CB -0.143 32.355 32.500 -0.004 0.000 0.722 15 K HN 0.342 nan 8.250 nan 0.000 0.446 16 S N -0.180 115.516 115.700 -0.006 0.000 2.614 16 S HA 0.648 5.118 4.470 -0.001 0.000 0.288 16 S C -1.120 173.474 174.600 -0.011 0.000 1.137 16 S CA -0.250 57.947 58.200 -0.006 0.000 0.992 16 S CB 0.743 63.942 63.200 -0.002 0.000 1.026 16 S HN 0.524 nan 8.310 nan 0.000 0.486 17 S N 2.931 118.623 115.700 -0.014 0.000 2.661 17 S HA 0.621 5.091 4.470 -0.001 0.000 0.268 17 S C -2.264 172.322 174.600 -0.023 0.000 1.162 17 S CA -0.739 57.448 58.200 -0.022 0.000 0.817 17 S CB 1.874 65.057 63.200 -0.029 0.000 1.141 17 S HN 0.558 nan 8.310 nan 0.000 0.477 18 D N 0.925 121.305 120.400 -0.033 0.000 2.386 18 D HA 0.382 5.021 4.640 -0.001 0.000 0.247 18 D C -0.881 175.392 176.300 -0.044 0.000 1.336 18 D CA -0.240 53.742 54.000 -0.032 0.000 0.976 18 D CB 1.025 41.808 40.800 -0.027 0.000 1.257 18 D HN 0.615 nan 8.370 nan 0.000 0.570 19 I N 2.797 123.345 120.570 -0.037 0.000 2.496 19 I HA 0.093 4.262 4.170 -0.001 0.000 0.285 19 I C 0.581 176.677 176.117 -0.035 0.000 1.080 19 I CA -0.024 61.251 61.300 -0.041 0.000 1.404 19 I CB 0.791 38.774 38.000 -0.028 0.000 1.403 19 I HN 0.130 nan 8.210 nan 0.000 0.539 20 Q N 6.511 126.284 119.800 -0.044 0.000 2.544 20 Q HA 0.540 4.879 4.340 -0.001 0.000 0.291 20 Q C -2.564 173.427 176.000 -0.015 0.000 1.068 20 Q CA -1.987 53.799 55.803 -0.029 0.000 0.785 20 Q CB 1.961 30.678 28.738 -0.036 0.000 1.481 20 Q HN 0.240 nan 8.270 nan 0.000 0.430 21 P HA 0.316 nan 4.420 nan 0.000 0.274 21 P C -1.410 175.920 177.300 0.049 0.000 1.237 21 P CA -0.056 63.058 63.100 0.023 0.000 0.793 21 P CB 0.638 32.351 31.700 0.022 0.000 0.977 22 A N 2.763 125.632 122.820 0.081 0.000 2.386 22 A HA 0.581 4.901 4.320 -0.001 0.000 0.311 22 A C -2.038 175.601 177.584 0.092 0.000 1.068 22 A CA -1.402 50.726 52.037 0.152 0.000 0.743 22 A CB 0.798 19.952 19.000 0.257 0.000 1.258 22 A HN 0.420 nan 8.150 nan 0.000 0.429 23 P HA 0.083 nan 4.420 nan 0.000 0.252 23 P C -0.324 176.985 177.300 0.015 0.000 1.265 23 P CA 0.511 63.630 63.100 0.032 0.000 0.775 23 P CB -0.065 31.646 31.700 0.019 0.000 1.128 24 V N 0.716 120.643 119.914 0.021 0.000 2.513 24 V HA 0.529 4.649 4.120 -0.001 0.000 0.299 24 V C 0.491 176.598 176.094 0.021 0.000 1.035 24 V CA -1.318 60.985 62.300 0.005 0.000 0.889 24 V CB 1.630 33.441 31.823 -0.019 0.000 0.988 24 V HN 0.085 nan 8.190 nan 0.000 0.440 25 A N 3.399 126.226 122.820 0.012 0.000 2.488 25 A HA 0.534 4.854 4.320 -0.001 0.000 0.249 25 A C 1.380 178.976 177.584 0.020 0.000 1.083 25 A CA 0.695 52.741 52.037 0.016 0.000 0.768 25 A CB -0.388 18.617 19.000 0.009 0.000 1.017 25 A HN 2.246 nan 8.150 nan 0.000 0.496 26 G N 1.149 109.965 108.800 0.027 0.000 2.143 26 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.249 26 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.249 26 G C -0.017 174.911 174.900 0.048 0.000 0.981 26 G CA 0.636 45.756 45.100 0.032 0.000 0.665 26 G HN 0.813 nan 8.290 nan 0.000 0.528 27 M N -0.832 118.803 119.600 0.058 0.000 2.593 27 M HA 0.611 5.091 4.480 -0.001 0.000 0.290 27 M C -0.595 175.762 176.300 0.096 0.000 1.244 27 M CA -0.925 54.428 55.300 0.089 0.000 0.857 27 M CB 2.408 35.080 32.600 0.119 0.000 1.738 27 M HN -0.064 nan 8.290 nan 0.000 0.461 28 K N 0.901 121.359 120.400 0.097 0.000 2.444 28 K HA 0.640 4.959 4.320 -0.001 0.000 0.252 28 K C -1.131 175.467 176.600 -0.003 0.000 0.993 28 K CA -0.666 55.653 56.287 0.053 0.000 0.847 28 K CB 2.316 34.825 32.500 0.014 0.000 1.340 28 K HN 0.624 nan 8.250 nan 0.000 0.446 29 T N 0.833 115.330 114.554 -0.096 0.000 2.795 29 T HA 0.390 4.739 4.350 -0.001 0.000 0.282 29 T C -0.300 174.250 174.700 -0.250 0.000 0.980 29 T CA -0.578 61.310 62.100 -0.353 0.000 1.012 29 T CB 1.042 69.745 68.868 -0.276 0.000 0.936 29 T HN 0.155 nan 8.240 nan 0.000 0.457 30 V N 4.911 124.645 119.914 -0.300 0.000 2.349 30 V HA 0.332 4.451 4.120 -0.001 0.000 0.284 30 V C -0.618 175.376 176.094 -0.167 0.000 1.014 30 V CA -0.883 61.313 62.300 -0.173 0.000 0.826 30 V CB 0.966 32.717 31.823 -0.121 0.000 1.009 30 V HN 0.666 nan 8.190 nan 0.000 0.431 31 L N 5.129 126.279 121.223 -0.122 0.000 2.281 31 L HA 0.615 4.954 4.340 -0.001 0.000 0.285 31 L C 0.650 177.482 176.870 -0.063 0.000 1.074 31 L CA 0.859 55.642 54.840 -0.096 0.000 0.817 31 L CB 1.172 43.187 42.059 -0.073 0.000 1.168 31 L HN 0.636 nan 8.230 nan 0.000 0.434 32 T N 0.579 115.099 114.554 -0.057 0.000 2.926 32 T HA 0.283 4.632 4.350 -0.001 0.000 0.289 32 T C 0.719 175.404 174.700 -0.027 0.000 1.054 32 T CA -0.644 61.435 62.100 -0.035 0.000 1.015 32 T CB 1.297 70.146 68.868 -0.032 0.000 1.167 32 T HN 0.543 nan 8.240 nan 0.000 0.526 33 N N 0.232 118.926 118.700 -0.009 0.000 2.434 33 N HA 0.054 4.793 4.740 -0.001 0.000 0.196 33 N C 1.051 176.559 175.510 -0.002 0.000 1.183 33 N CA -0.100 52.951 53.050 0.002 0.000 0.849 33 N CB 0.162 38.667 38.487 0.031 0.000 0.992 33 N HN 0.477 nan 8.380 nan 0.000 0.460 34 S N -1.670 114.022 115.700 -0.012 0.000 2.701 34 S HA 0.564 5.034 4.470 -0.001 0.000 0.242 34 S C 0.585 175.167 174.600 -0.029 0.000 1.025 34 S CA -0.057 58.137 58.200 -0.011 0.000 1.016 34 S CB 0.433 63.636 63.200 0.005 0.000 0.977 34 S HN 0.407 nan 8.310 nan 0.000 0.546 35 G N 0.240 109.014 108.800 -0.043 0.000 2.369 35 G HA2 0.308 4.268 3.960 -0.001 0.000 0.307 35 G HA3 0.308 4.268 3.960 -0.001 0.000 0.307 35 G C -1.748 173.115 174.900 -0.062 0.000 1.327 35 G CA -0.373 44.696 45.100 -0.051 0.000 0.963 35 G HN 0.608 nan 8.290 nan 0.000 0.590 36 V N 0.701 120.574 119.914 -0.069 0.000 2.435 36 V HA 0.759 4.878 4.120 -0.001 0.000 0.290 36 V C 0.404 176.422 176.094 -0.127 0.000 1.030 36 V CA -0.512 61.715 62.300 -0.122 0.000 0.881 36 V CB 1.191 32.934 31.823 -0.133 0.000 0.983 36 V HN 0.689 nan 8.190 nan 0.000 0.445 37 L N 3.926 125.020 121.223 -0.215 0.000 2.301 37 L HA 0.650 4.990 4.340 -0.001 0.000 0.264 37 L C -1.459 175.172 176.870 -0.398 0.000 1.016 37 L CA -0.845 53.902 54.840 -0.156 0.000 0.821 37 L CB 2.218 44.234 42.059 -0.072 0.000 1.346 37 L HN 0.483 nan 8.230 nan 0.000 0.429 38 Y N 1.472 121.773 120.300 0.003 0.000 2.350 38 Y HA 0.628 5.177 4.550 -0.001 0.000 0.338 38 Y C -0.315 175.597 175.900 0.020 0.000 0.961 38 Y CA -0.449 57.656 58.100 0.007 0.000 1.100 38 Y CB 1.824 40.288 38.460 0.006 0.000 1.179 38 Y HN 0.228 nan 8.280 nan 0.000 0.454 39 I N 2.904 123.539 120.570 0.108 0.000 2.582 39 I HA 0.326 4.496 4.170 -0.001 0.000 0.292 39 I C -0.127 176.048 176.117 0.097 0.000 1.066 39 I CA -1.057 60.297 61.300 0.090 0.000 1.053 39 I CB 2.368 40.389 38.000 0.036 0.000 1.241 39 I HN 0.602 nan 8.210 nan 0.000 0.421 40 T N -0.314 114.306 114.554 0.110 0.000 2.795 40 T HA 0.038 4.388 4.350 -0.001 0.000 0.314 40 T C 0.719 175.461 174.700 0.069 0.000 1.069 40 T CA -0.483 61.676 62.100 0.098 0.000 1.071 40 T CB 0.871 69.819 68.868 0.133 0.000 0.988 40 T HN 0.486 nan 8.240 nan 0.000 0.543 41 D N 1.064 121.498 120.400 0.056 0.000 2.178 41 D HA -0.096 4.543 4.640 -0.001 0.000 0.201 41 D C 1.559 177.880 176.300 0.034 0.000 0.980 41 D CA 1.417 55.441 54.000 0.039 0.000 0.842 41 D CB -0.362 40.458 40.800 0.033 0.000 0.948 41 D HN 0.866 nan 8.370 nan 0.000 0.472 42 D N -0.560 119.865 120.400 0.042 0.000 2.352 42 D HA 0.082 4.722 4.640 -0.001 0.000 0.232 42 D C 1.488 177.799 176.300 0.020 0.000 1.055 42 D CA 0.657 54.676 54.000 0.032 0.000 0.891 42 D CB -0.564 40.262 40.800 0.043 0.000 0.897 42 D HN 0.150 nan 8.370 nan 0.000 0.529 43 G N 0.554 109.368 108.800 0.024 0.000 2.212 43 G HA2 -0.425 3.534 3.960 -0.001 0.000 0.267 43 G HA3 -0.425 3.534 3.960 -0.001 0.000 0.267 43 G C 1.010 175.897 174.900 -0.021 0.000 1.002 43 G CA 0.885 45.989 45.100 0.007 0.000 0.729 43 G HN 0.484 nan 8.290 nan 0.000 0.517 44 K N -1.064 119.317 120.400 -0.031 0.000 2.202 44 K HA 0.116 4.435 4.320 -0.001 0.000 0.201 44 K C 0.595 176.998 176.600 -0.330 0.000 1.051 44 K CA 0.686 56.867 56.287 -0.177 0.000 0.977 44 K CB 0.257 32.630 32.500 -0.212 0.000 0.792 44 K HN 0.644 nan 8.250 nan 0.000 0.469 45 H N -0.531 118.550 119.070 0.020 0.000 2.492 45 H HA 0.435 4.991 4.556 -0.001 0.000 0.345 45 H C -0.748 174.601 175.328 0.034 0.000 1.136 45 H CA -0.526 55.536 56.048 0.025 0.000 1.202 45 H CB 1.777 31.554 29.762 0.025 0.000 1.524 45 H HN -0.086 nan 8.280 nan 0.000 0.506 46 I N 3.902 124.560 120.570 0.146 0.000 2.608 46 I HA 0.422 4.592 4.170 -0.001 0.000 0.295 46 I C -0.799 175.387 176.117 0.114 0.000 1.049 46 I CA -0.678 60.687 61.300 0.108 0.000 1.063 46 I CB 2.037 40.072 38.000 0.059 0.000 1.248 46 I HN 0.405 nan 8.210 nan 0.000 0.424 47 I N 4.641 125.289 120.570 0.130 0.000 2.571 47 I HA 0.241 4.410 4.170 -0.001 0.000 0.289 47 I C -0.495 175.719 176.117 0.163 0.000 1.115 47 I CA -0.696 60.678 61.300 0.125 0.000 1.045 47 I CB 2.178 40.246 38.000 0.114 0.000 1.238 47 I HN 0.607 nan 8.210 nan 0.000 0.424 48 Q N 4.495 124.368 119.800 0.122 0.000 2.312 48 Q HA 0.633 4.972 4.340 -0.001 0.000 0.236 48 Q C 0.345 176.457 176.000 0.186 0.000 0.965 48 Q CA -0.560 55.319 55.803 0.127 0.000 0.894 48 Q CB 1.334 30.112 28.738 0.066 0.000 1.225 48 Q HN 0.740 nan 8.270 nan 0.000 0.478 49 G N 1.343 110.270 108.800 0.212 0.000 2.683 49 G HA2 0.340 4.299 3.960 -0.001 0.000 0.260 49 G HA3 0.340 4.299 3.960 -0.001 0.000 0.260 49 G C -2.105 172.858 174.900 0.104 0.000 1.238 49 G CA -0.953 44.290 45.100 0.239 0.000 0.934 49 G HN 0.754 nan 8.290 nan 0.000 0.534 50 P HA 0.326 nan 4.420 nan 0.000 0.280 50 P C -0.724 176.485 177.300 -0.151 0.000 1.272 50 P CA -0.589 62.480 63.100 -0.053 0.000 0.819 50 P CB 1.561 33.113 31.700 -0.246 0.000 1.122 51 M N 1.383 120.814 119.600 -0.282 0.000 2.404 51 M HA 0.422 4.901 4.480 -0.001 0.000 0.338 51 M C -1.618 174.457 176.300 -0.375 0.000 1.150 51 M CA -0.715 54.383 55.300 -0.337 0.000 1.016 51 M CB 1.104 33.343 32.600 -0.602 0.000 1.672 51 M HN 0.246 nan 8.290 nan 0.000 0.448 52 Y N 1.263 121.508 120.300 -0.092 0.000 2.446 52 Y HA 0.347 4.896 4.550 -0.001 0.000 0.345 52 Y C -0.334 175.536 175.900 -0.049 0.000 0.984 52 Y CA -0.817 57.254 58.100 -0.048 0.000 1.058 52 Y CB 1.275 39.716 38.460 -0.032 0.000 1.220 52 Y HN 0.539 nan 8.280 nan 0.000 0.455 53 D N 2.606 123.072 120.400 0.110 0.000 2.380 53 D HA 0.204 4.843 4.640 -0.001 0.000 0.230 53 D C -0.072 176.271 176.300 0.072 0.000 1.154 53 D CA -0.069 53.966 54.000 0.058 0.000 0.859 53 D CB 1.203 42.023 40.800 0.033 0.000 1.045 53 D HN 0.434 nan 8.370 nan 0.000 0.495 54 V N 2.192 122.134 119.914 0.048 0.000 2.993 54 V HA 0.187 4.306 4.120 -0.001 0.000 0.377 54 V C 1.254 177.353 176.094 0.009 0.000 1.318 54 V CA 0.208 62.524 62.300 0.026 0.000 1.312 54 V CB -0.427 31.401 31.823 0.009 0.000 1.342 54 V HN 0.447 nan 8.190 nan 0.000 0.544 55 S N -0.405 115.301 115.700 0.010 0.000 2.492 55 S HA 0.380 4.849 4.470 -0.001 0.000 0.218 55 S C 1.204 175.803 174.600 -0.001 0.000 1.016 55 S CA 0.485 58.686 58.200 0.002 0.000 0.916 55 S CB 0.313 63.513 63.200 0.001 0.000 0.791 55 S HN 0.811 nan 8.310 nan 0.000 0.513 56 G N 1.295 110.096 108.800 0.001 0.000 2.714 56 G HA2 0.411 4.371 3.960 -0.001 0.000 0.197 56 G HA3 0.411 4.371 3.960 -0.001 0.000 0.197 56 G C 0.754 175.648 174.900 -0.010 0.000 1.449 56 G CA 0.379 45.476 45.100 -0.005 0.000 1.065 56 G HN 0.248 nan 8.290 nan 0.000 0.575 57 T N 0.898 115.442 114.554 -0.018 0.000 2.590 57 T HA 0.249 4.598 4.350 -0.001 0.000 0.257 57 T C 1.197 175.884 174.700 -0.021 0.000 1.080 57 T CA 1.333 63.419 62.100 -0.024 0.000 1.180 57 T CB -0.427 68.418 68.868 -0.038 0.000 0.865 57 T HN 0.725 nan 8.240 nan 0.000 0.403 58 A N 2.449 125.255 122.820 -0.023 0.000 2.306 58 A HA 0.635 4.954 4.320 -0.001 0.000 0.330 58 A C -2.413 175.181 177.584 0.017 0.000 1.146 58 A CA -1.857 50.174 52.037 -0.011 0.000 0.827 58 A CB 0.344 19.329 19.000 -0.024 0.000 1.178 58 A HN 0.257 nan 8.150 nan 0.000 0.490 59 P HA 0.228 nan 4.420 nan 0.000 0.268 59 P C -0.629 176.761 177.300 0.150 0.000 1.205 59 P CA 0.163 63.308 63.100 0.074 0.000 0.771 59 P CB 1.070 32.774 31.700 0.006 0.000 0.858 60 V N 2.809 122.831 119.914 0.181 0.000 2.487 60 V HA 0.324 4.443 4.120 -0.001 0.000 0.298 60 V C -0.186 175.984 176.094 0.127 0.000 1.028 60 V CA -0.984 61.409 62.300 0.154 0.000 0.860 60 V CB 1.421 33.291 31.823 0.079 0.000 0.991 60 V HN 0.520 nan 8.190 nan 0.000 0.427 61 N N 5.056 123.783 118.700 0.046 0.000 2.434 61 N HA 0.036 4.775 4.740 -0.001 0.000 0.273 61 N C 1.163 176.581 175.510 -0.154 0.000 1.210 61 N CA 0.705 53.606 53.050 -0.248 0.000 0.992 61 N CB 1.183 39.538 38.487 -0.220 0.000 1.355 61 N HN 0.842 nan 8.380 nan 0.000 0.495 62 V N 1.448 121.277 119.914 -0.143 0.000 2.594 62 V HA -0.149 3.971 4.120 -0.001 0.000 0.253 62 V C 1.835 177.910 176.094 -0.032 0.000 1.069 62 V CA 1.626 63.891 62.300 -0.058 0.000 1.082 62 V CB -1.115 30.686 31.823 -0.036 0.000 0.680 62 V HN 0.428 nan 8.190 nan 0.000 0.469 63 T N 1.505 116.023 114.554 -0.060 0.000 2.701 63 T HA -0.120 4.229 4.350 -0.001 0.000 0.263 63 T C 1.829 176.512 174.700 -0.028 0.000 1.040 63 T CA 2.157 64.262 62.100 0.010 0.000 1.147 63 T CB -0.512 68.369 68.868 0.021 0.000 0.865 63 T HN 0.537 nan 8.240 nan 0.000 0.426 64 N N 0.983 119.645 118.700 -0.063 0.000 2.223 64 N HA -0.029 4.711 4.740 -0.001 0.000 0.185 64 N C 1.716 177.218 175.510 -0.014 0.000 1.016 64 N CA 0.663 53.688 53.050 -0.043 0.000 0.863 64 N CB -0.197 38.260 38.487 -0.050 0.000 0.983 64 N HN 0.239 nan 8.380 nan 0.000 0.429 65 K N 0.813 121.207 120.400 -0.011 0.000 2.097 65 K HA -0.073 4.246 4.320 -0.001 0.000 0.206 65 K C 1.824 178.429 176.600 0.009 0.000 1.049 65 K CA 0.758 57.049 56.287 0.007 0.000 0.933 65 K CB -0.163 32.342 32.500 0.009 0.000 0.717 65 K HN 0.263 nan 8.250 nan 0.000 0.442 66 M N 0.529 120.133 119.600 0.006 0.000 2.229 66 M HA -0.104 4.376 4.480 -0.001 0.000 0.264 66 M C 1.481 177.783 176.300 0.003 0.000 1.063 66 M CA 1.216 56.520 55.300 0.007 0.000 1.114 66 M CB 0.087 32.694 32.600 0.010 0.000 1.387 66 M HN 0.057 nan 8.290 nan 0.000 0.420 67 L N 0.267 121.490 121.223 -0.001 0.000 2.552 67 L HA -0.053 4.286 4.340 -0.001 0.000 0.227 67 L C 2.019 178.900 176.870 0.018 0.000 1.146 67 L CA -0.008 54.833 54.840 0.002 0.000 0.858 67 L CB -0.414 41.639 42.059 -0.010 0.000 0.969 67 L HN 0.374 nan 8.230 nan 0.000 0.451 68 L N 0.144 121.379 121.223 0.019 0.000 2.187 68 L HA -0.262 4.078 4.340 -0.001 0.000 0.213 68 L C 2.649 179.533 176.870 0.023 0.000 1.100 68 L CA 1.317 56.172 54.840 0.026 0.000 0.765 68 L CB -0.407 41.667 42.059 0.024 0.000 0.904 68 L HN 0.318 nan 8.230 nan 0.000 0.437 69 K N -0.258 120.154 120.400 0.018 0.000 2.057 69 K HA -0.196 4.124 4.320 -0.001 0.000 0.206 69 K C 2.208 178.820 176.600 0.020 0.000 1.050 69 K CA 1.209 57.506 56.287 0.017 0.000 0.935 69 K CB 0.142 32.649 32.500 0.013 0.000 0.715 69 K HN 0.315 nan 8.250 nan 0.000 0.439 70 Q N 0.506 120.321 119.800 0.024 0.000 2.123 70 Q HA -0.150 4.189 4.340 -0.001 0.000 0.199 70 Q C 2.157 178.180 176.000 0.038 0.000 0.966 70 Q CA 0.754 56.576 55.803 0.032 0.000 0.845 70 Q CB -0.499 28.260 28.738 0.036 0.000 0.907 70 Q HN 0.267 nan 8.270 nan 0.000 0.439 71 L N 2.118 123.367 121.223 0.043 0.000 2.017 71 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 71 L C 1.679 178.556 176.870 0.012 0.000 1.073 71 L CA 1.721 56.587 54.840 0.043 0.000 0.745 71 L CB -0.725 41.372 42.059 0.063 0.000 0.894 71 L HN 0.090 nan 8.230 nan 0.000 0.432 72 N N -0.030 118.678 118.700 0.014 0.000 2.309 72 N HA -0.088 4.652 4.740 -0.001 0.000 0.182 72 N C 1.770 177.285 175.510 0.008 0.000 1.018 72 N CA 1.244 54.298 53.050 0.007 0.000 0.876 72 N CB -0.263 38.230 38.487 0.010 0.000 0.972 72 N HN 0.516 nan 8.380 nan 0.000 0.434 73 A N 0.862 123.691 122.820 0.014 0.000 1.969 73 A HA 0.007 4.327 4.320 -0.001 0.000 0.218 73 A C 2.049 179.646 177.584 0.021 0.000 1.169 73 A CA 0.708 52.756 52.037 0.020 0.000 0.635 73 A CB -0.445 18.570 19.000 0.026 0.000 0.810 73 A HN 0.217 nan 8.150 nan 0.000 0.445 74 L N -0.378 120.849 121.223 0.007 0.000 2.599 74 L HA 0.013 4.352 4.340 -0.001 0.000 0.230 74 L C 2.067 178.932 176.870 -0.010 0.000 1.141 74 L CA 0.549 55.384 54.840 -0.008 0.000 0.877 74 L CB -0.308 41.695 42.059 -0.094 0.000 1.009 74 L HN 0.581 nan 8.230 nan 0.000 0.447 75 E N 1.022 121.220 120.200 -0.002 0.000 2.171 75 E HA -0.236 4.113 4.350 -0.001 0.000 0.197 75 E C 1.598 178.211 176.600 0.022 0.000 0.997 75 E CA 1.108 57.508 56.400 -0.000 0.000 0.810 75 E CB 0.308 30.006 29.700 -0.002 0.000 0.738 75 E HN 0.326 nan 8.360 nan 0.000 0.467 76 K N 0.471 120.894 120.400 0.039 0.000 2.217 76 K HA -0.094 4.225 4.320 -0.001 0.000 0.202 76 K C 1.453 178.111 176.600 0.096 0.000 1.051 76 K CA 0.960 57.279 56.287 0.052 0.000 0.952 76 K CB -0.068 32.464 32.500 0.052 0.000 0.736 76 K HN 0.339 nan 8.250 nan 0.000 0.453 77 E N 0.360 120.640 120.200 0.135 0.000 2.479 77 E HA 0.119 4.468 4.350 -0.001 0.000 0.193 77 E C 0.110 176.937 176.600 0.379 0.000 1.049 77 E CA -0.158 56.407 56.400 0.274 0.000 0.870 77 E CB 0.078 29.964 29.700 0.311 0.000 0.944 77 E HN 0.247 nan 8.360 nan 0.000 0.492 78 M N 1.143 120.857 119.600 0.189 0.000 2.274 78 M HA 0.297 4.777 4.480 -0.001 0.000 0.344 78 M C 0.023 176.369 176.300 0.075 0.000 1.161 78 M CA -0.189 55.219 55.300 0.179 0.000 1.126 78 M CB 1.442 34.062 32.600 0.033 0.000 1.522 78 M HN -0.119 nan 8.290 nan 0.000 0.461 79 I N 3.089 123.675 120.570 0.027 0.000 2.297 79 I HA 0.272 4.441 4.170 -0.001 0.000 0.291 79 I C -0.619 175.452 176.117 -0.077 0.000 1.033 79 I CA -0.727 60.474 61.300 -0.163 0.000 1.253 79 I CB 0.638 38.412 38.000 -0.378 0.000 1.396 79 I HN 0.354 nan 8.210 nan 0.000 0.476 80 V N 6.978 126.799 119.914 -0.154 0.000 2.472 80 V HA 0.226 4.345 4.120 -0.001 0.000 0.290 80 V C -0.625 175.323 176.094 -0.243 0.000 1.037 80 V CA -0.498 61.726 62.300 -0.126 0.000 0.908 80 V CB 1.372 33.133 31.823 -0.103 0.000 0.985 80 V HN 0.487 nan 8.190 nan 0.000 0.454 81 Y N 2.405 122.615 120.300 -0.149 0.000 2.553 81 Y HA 0.405 4.955 4.550 -0.001 0.000 0.369 81 Y C 0.669 176.524 175.900 -0.075 0.000 0.964 81 Y CA -1.032 57.009 58.100 -0.099 0.000 1.156 81 Y CB 0.766 39.158 38.460 -0.114 0.000 1.218 81 Y HN 0.516 nan 8.280 nan 0.000 0.630 82 K N 1.988 122.388 120.400 -0.000 0.000 2.579 82 K HA 0.029 4.348 4.320 -0.001 0.000 0.277 82 K C -0.138 176.477 176.600 0.026 0.000 0.985 82 K CA 0.466 56.755 56.287 0.003 0.000 1.088 82 K CB 0.227 32.715 32.500 -0.020 0.000 0.836 82 K HN 0.516 nan 8.250 nan 0.000 0.487 83 A N 6.856 129.688 122.820 0.020 0.000 2.274 83 A HA 0.413 4.733 4.320 -0.001 0.000 0.309 83 A C -1.725 175.866 177.584 0.012 0.000 1.226 83 A CA -1.473 50.581 52.037 0.027 0.000 0.853 83 A CB 0.753 19.772 19.000 0.032 0.000 1.146 83 A HN 0.671 nan 8.150 nan 0.000 0.518 84 P HA -0.156 nan 4.420 nan 0.000 0.214 84 P C 0.238 177.537 177.300 -0.002 0.000 1.163 84 P CA 1.324 64.427 63.100 0.004 0.000 0.889 84 P CB 0.261 31.965 31.700 0.007 0.000 0.790 85 Q N 0.062 119.861 119.800 -0.001 0.000 2.916 85 Q HA 0.118 4.458 4.340 -0.001 0.000 0.314 85 Q C -0.277 175.712 176.000 -0.017 0.000 1.194 85 Q CA -0.212 55.585 55.803 -0.010 0.000 1.079 85 Q CB -0.131 28.602 28.738 -0.008 0.000 1.322 85 Q HN 0.421 nan 8.270 nan 0.000 0.500 86 E N 1.879 122.067 120.200 -0.020 0.000 2.694 86 E HA -0.130 4.219 4.350 -0.001 0.000 0.250 86 E C 0.296 176.851 176.600 -0.074 0.000 0.963 86 E CA 0.524 56.906 56.400 -0.029 0.000 0.949 86 E CB 0.570 30.256 29.700 -0.024 0.000 0.911 86 E HN 0.051 nan 8.360 nan 0.000 0.500 87 K N 3.096 123.425 120.400 -0.119 0.000 2.474 87 K HA 0.157 4.476 4.320 -0.001 0.000 0.204 87 K C -0.143 176.103 176.600 -0.589 0.000 1.220 87 K CA 0.240 56.339 56.287 -0.314 0.000 0.966 87 K CB 0.697 33.014 32.500 -0.304 0.000 1.049 87 K HN 0.537 nan 8.250 nan 0.000 0.554 88 H N -0.623 118.454 119.070 0.012 0.000 3.012 88 H HA 0.382 4.937 4.556 -0.001 0.000 0.367 88 H C -1.091 174.234 175.328 -0.005 0.000 1.211 88 H CA -0.700 55.354 56.048 0.010 0.000 1.139 88 H CB 2.290 32.066 29.762 0.022 0.000 1.838 88 H HN -0.332 nan 8.280 nan 0.000 0.550 89 V N 4.185 124.174 119.914 0.125 0.000 2.483 89 V HA 0.359 4.479 4.120 -0.001 0.000 0.297 89 V C 0.224 176.327 176.094 0.015 0.000 1.027 89 V CA -0.679 61.645 62.300 0.040 0.000 0.855 89 V CB 1.592 33.424 31.823 0.016 0.000 0.995 89 V HN 0.567 nan 8.190 nan 0.000 0.424 90 I N 1.203 121.752 120.570 -0.035 0.000 2.569 90 I HA 0.762 4.931 4.170 -0.001 0.000 0.296 90 I C -0.245 175.810 176.117 -0.103 0.000 1.028 90 I CA -0.388 60.874 61.300 -0.062 0.000 1.082 90 I CB 2.471 40.418 38.000 -0.088 0.000 1.264 90 I HN 0.397 nan 8.210 nan 0.000 0.429 91 T N 4.974 119.479 114.554 -0.081 0.000 2.767 91 T HA 0.523 4.873 4.350 -0.001 0.000 0.284 91 T C -0.240 174.392 174.700 -0.113 0.000 0.973 91 T CA -0.406 61.620 62.100 -0.124 0.000 0.996 91 T CB 1.597 70.405 68.868 -0.100 0.000 0.927 91 T HN 0.416 nan 8.240 nan 0.000 0.456 92 V N 4.455 124.276 119.914 -0.156 0.000 2.409 92 V HA 0.439 4.558 4.120 -0.001 0.000 0.291 92 V C -0.685 175.416 176.094 0.011 0.000 1.020 92 V CA -0.929 61.363 62.300 -0.013 0.000 0.848 92 V CB 0.983 32.820 31.823 0.024 0.000 0.990 92 V HN 0.788 nan 8.190 nan 0.000 0.430 93 F N 3.055 123.085 119.950 0.134 0.000 2.424 93 F HA 0.541 5.067 4.527 -0.001 0.000 0.356 93 F C 0.774 176.716 175.800 0.237 0.000 1.110 93 F CA 0.338 58.442 58.000 0.174 0.000 1.161 93 F CB 1.525 40.526 39.000 0.001 0.000 1.115 93 F HN 0.450 nan 8.300 nan 0.000 0.507 94 T N 2.350 117.146 114.554 0.403 0.000 2.916 94 T HA 0.342 4.691 4.350 -0.001 0.000 0.292 94 T C -1.778 173.124 174.700 0.338 0.000 1.064 94 T CA -0.627 61.673 62.100 0.333 0.000 1.011 94 T CB 1.434 70.401 68.868 0.165 0.000 1.152 94 T HN 0.548 nan 8.240 nan 0.000 0.510 95 D N 3.063 123.626 120.400 0.271 0.000 2.542 95 D HA 0.173 4.812 4.640 -0.001 0.000 0.252 95 D C 1.602 177.980 176.300 0.129 0.000 1.222 95 D CA -0.632 53.498 54.000 0.216 0.000 0.895 95 D CB 1.022 41.966 40.800 0.239 0.000 1.207 95 D HN 0.509 nan 8.370 nan 0.000 0.558 96 I N 2.352 122.948 120.570 0.044 0.000 2.530 96 I HA -0.174 3.996 4.170 -0.001 0.000 0.257 96 I C 1.349 177.506 176.117 0.067 0.000 1.179 96 I CA 1.725 62.952 61.300 -0.123 0.000 1.440 96 I CB -1.827 36.036 38.000 -0.229 0.000 1.087 96 I HN 0.351 nan 8.210 nan 0.000 0.440 97 T N -1.738 112.886 114.554 0.118 0.000 3.067 97 T HA 0.055 4.404 4.350 -0.001 0.000 0.257 97 T C 1.141 175.939 174.700 0.164 0.000 1.105 97 T CA 0.123 62.307 62.100 0.141 0.000 1.104 97 T CB -1.257 67.654 68.868 0.072 0.000 0.925 97 T HN 0.431 nan 8.240 nan 0.000 0.498 98 C N 2.362 121.788 119.300 0.209 0.000 2.637 98 C HA 0.657 5.117 4.460 -0.001 0.000 0.418 98 C C 2.336 177.480 174.990 0.256 0.000 1.319 98 C CA -0.137 59.018 59.018 0.228 0.000 1.949 98 C CB -0.287 27.613 27.740 0.268 0.000 2.639 98 C HN 0.666 nan 8.230 nan 0.000 0.594 99 G N 2.565 111.432 108.800 0.111 0.000 2.448 99 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.218 99 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.218 99 G C 1.006 175.859 174.900 -0.078 0.000 1.135 99 G CA 0.736 45.802 45.100 -0.058 0.000 0.784 99 G HN 0.890 nan 8.290 nan 0.000 0.543 100 Y N 1.193 121.544 120.300 0.084 0.000 2.314 100 Y HA 0.015 4.564 4.550 -0.001 0.000 0.293 100 Y C 3.153 179.153 175.900 0.166 0.000 1.129 100 Y CA 1.193 59.334 58.100 0.070 0.000 1.201 100 Y CB 0.074 38.596 38.460 0.103 0.000 0.999 100 Y HN 0.142 nan 8.280 nan 0.000 0.541 101 S N -1.214 114.689 115.700 0.339 0.000 2.383 101 S HA -0.159 4.310 4.470 -0.001 0.000 0.227 101 S C 1.697 176.435 174.600 0.231 0.000 1.026 101 S CA 0.903 59.273 58.200 0.283 0.000 0.981 101 S CB -0.321 63.005 63.200 0.210 0.000 0.818 101 S HN 0.557 nan 8.310 nan 0.000 0.472 102 H N 0.754 119.896 119.070 0.119 0.000 2.326 102 H HA 0.002 4.557 4.556 -0.001 0.000 0.301 102 H C 2.343 177.749 175.328 0.130 0.000 1.081 102 H CA 1.529 57.638 56.048 0.101 0.000 1.334 102 H CB -0.092 29.679 29.762 0.015 0.000 1.385 102 H HN 0.188 nan 8.280 nan 0.000 0.504 103 K N 1.530 122.031 120.400 0.169 0.000 2.044 103 K HA -0.132 4.187 4.320 -0.001 0.000 0.210 103 K C 2.286 179.060 176.600 0.289 0.000 1.049 103 K CA 0.963 57.287 56.287 0.061 0.000 0.927 103 K CB -0.665 31.650 32.500 -0.308 0.000 0.713 103 K HN 0.192 nan 8.250 nan 0.000 0.443 104 L N -0.311 121.179 121.223 0.445 0.000 1.976 104 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 104 L C 2.356 179.495 176.870 0.448 0.000 1.071 104 L CA 2.089 57.283 54.840 0.591 0.000 0.746 104 L CB -0.494 41.859 42.059 0.490 0.000 0.890 104 L HN 0.444 nan 8.230 nan 0.000 0.432 105 H N -0.069 119.175 119.070 0.290 0.000 2.387 105 H HA -0.266 4.290 4.556 -0.001 0.000 0.299 105 H C 2.128 177.562 175.328 0.176 0.000 1.099 105 H CA 2.016 58.199 56.048 0.225 0.000 1.315 105 H CB 0.027 29.925 29.762 0.226 0.000 1.380 105 H HN 0.480 nan 8.280 nan 0.000 0.513 106 E N 0.115 120.434 120.200 0.199 0.000 2.331 106 E HA -0.200 4.150 4.350 -0.001 0.000 0.199 106 E C 0.706 177.349 176.600 0.072 0.000 1.008 106 E CA 1.109 57.580 56.400 0.118 0.000 0.843 106 E CB 0.100 29.886 29.700 0.143 0.000 0.761 106 E HN 0.709 nan 8.360 nan 0.000 0.507 107 Q N -0.436 119.448 119.800 0.140 0.000 2.165 107 Q HA 0.123 4.463 4.340 -0.001 0.000 0.245 107 Q C 1.031 177.131 176.000 0.168 0.000 0.841 107 Q CA -0.405 55.454 55.803 0.093 0.000 1.078 107 Q CB 0.445 29.201 28.738 0.030 0.000 1.169 107 Q HN 0.180 nan 8.270 nan 0.000 0.475 108 M N 1.288 120.944 119.600 0.095 0.000 2.108 108 M HA -0.142 4.337 4.480 -0.001 0.000 0.261 108 M C 1.937 178.290 176.300 0.087 0.000 1.066 108 M CA 1.976 57.315 55.300 0.065 0.000 1.107 108 M CB -0.257 32.159 32.600 -0.306 0.000 1.356 108 M HN 0.353 nan 8.290 nan 0.000 0.406 109 A N -0.526 122.311 122.820 0.029 0.000 1.972 109 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 109 A C 1.818 179.415 177.584 0.022 0.000 1.169 109 A CA 2.104 54.160 52.037 0.033 0.000 0.635 109 A CB -0.949 18.062 19.000 0.018 0.000 0.810 109 A HN 0.561 nan 8.150 nan 0.000 0.446 110 D N -1.633 118.754 120.400 -0.021 0.000 2.183 110 D HA -0.059 4.580 4.640 -0.001 0.000 0.203 110 D C 1.517 177.765 176.300 -0.086 0.000 0.969 110 D CA 1.072 55.015 54.000 -0.095 0.000 0.842 110 D CB -0.324 40.354 40.800 -0.204 0.000 0.957 110 D HN 0.607 nan 8.370 nan 0.000 0.484 111 Y N 1.112 121.404 120.300 -0.014 0.000 2.263 111 Y HA -0.011 4.538 4.550 -0.001 0.000 0.292 111 Y C 2.076 177.973 175.900 -0.004 0.000 1.130 111 Y CA 0.882 58.973 58.100 -0.015 0.000 1.179 111 Y CB -0.539 37.897 38.460 -0.041 0.000 0.998 111 Y HN 0.010 nan 8.280 nan 0.000 0.532 112 N N -0.243 118.553 118.700 0.159 0.000 2.142 112 N HA -0.149 4.590 4.740 -0.001 0.000 0.186 112 N C 2.028 177.578 175.510 0.067 0.000 1.023 112 N CA 0.780 53.887 53.050 0.096 0.000 0.852 112 N CB -0.280 38.256 38.487 0.082 0.000 0.998 112 N HN 0.302 nan 8.380 nan 0.000 0.424 113 A N 1.176 124.026 122.820 0.051 0.000 1.986 113 A HA -0.109 4.211 4.320 -0.001 0.000 0.220 113 A C 1.807 179.410 177.584 0.032 0.000 1.171 113 A CA 1.180 53.234 52.037 0.029 0.000 0.640 113 A CB -0.592 18.415 19.000 0.011 0.000 0.811 113 A HN 0.239 nan 8.150 nan 0.000 0.451 114 L N -1.084 120.167 121.223 0.047 0.000 2.627 114 L HA 0.241 4.581 4.340 -0.001 0.000 0.232 114 L C 1.482 178.399 176.870 0.080 0.000 1.150 114 L CA 0.382 55.257 54.840 0.058 0.000 0.917 114 L CB -0.311 41.784 42.059 0.061 0.000 1.104 114 L HN 0.574 nan 8.230 nan 0.000 0.445 115 G N 0.934 109.773 108.800 0.066 0.000 2.143 115 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.248 115 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.248 115 G C 0.134 175.082 174.900 0.081 0.000 0.991 115 G CA -0.205 44.926 45.100 0.051 0.000 0.689 115 G HN 0.330 nan 8.290 nan 0.000 0.522 116 I N 1.462 122.102 120.570 0.116 0.000 2.315 116 I HA 0.308 4.478 4.170 -0.001 0.000 0.291 116 I C 0.485 176.637 176.117 0.059 0.000 1.006 116 I CA -0.348 61.026 61.300 0.124 0.000 1.265 116 I CB 1.581 39.676 38.000 0.160 0.000 1.387 116 I HN -0.010 nan 8.210 nan 0.000 0.475 117 T N 6.354 120.928 114.554 0.034 0.000 2.743 117 T HA 0.369 4.718 4.350 -0.001 0.000 0.293 117 T C -0.138 174.518 174.700 -0.074 0.000 0.945 117 T CA -0.298 61.796 62.100 -0.010 0.000 1.030 117 T CB 0.884 69.749 68.868 -0.005 0.000 0.912 117 T HN 0.188 nan 8.240 nan 0.000 0.483 118 V N 6.310 126.146 119.914 -0.131 0.000 2.398 118 V HA 0.516 4.635 4.120 -0.001 0.000 0.286 118 V C 0.085 176.010 176.094 -0.282 0.000 1.026 118 V CA -0.892 61.240 62.300 -0.279 0.000 0.868 118 V CB 1.459 32.982 31.823 -0.499 0.000 0.982 118 V HN 0.738 nan 8.190 nan 0.000 0.443 119 R N 4.057 124.387 120.500 -0.284 0.000 2.388 119 R HA 0.516 4.856 4.340 -0.001 0.000 0.314 119 R C -1.617 174.558 176.300 -0.209 0.000 0.959 119 R CA -0.698 55.280 56.100 -0.202 0.000 0.851 119 R CB 1.496 31.723 30.300 -0.122 0.000 1.168 119 R HN 0.558 nan 8.270 nan 0.000 0.472 120 Y N 2.597 122.856 120.300 -0.070 0.000 2.299 120 Y HA 0.383 4.932 4.550 -0.001 0.000 0.326 120 Y C 0.449 176.428 175.900 0.130 0.000 1.164 120 Y CA -0.451 57.631 58.100 -0.030 0.000 1.234 120 Y CB 0.996 39.394 38.460 -0.104 0.000 1.219 120 Y HN 0.318 nan 8.280 nan 0.000 0.497 121 L N 2.298 123.630 121.223 0.181 0.000 2.388 121 L HA 0.732 5.072 4.340 -0.001 0.000 0.264 121 L C -0.461 176.499 176.870 0.150 0.000 0.998 121 L CA -1.394 53.439 54.840 -0.011 0.000 0.817 121 L CB 2.014 43.662 42.059 -0.684 0.000 1.338 121 L HN 0.681 nan 8.230 nan 0.000 0.414 122 A N 2.357 125.178 122.820 0.001 0.000 2.320 122 A HA 0.508 4.827 4.320 -0.001 0.000 0.287 122 A C -1.123 176.620 177.584 0.266 0.000 1.181 122 A CA 0.017 51.996 52.037 -0.097 0.000 0.831 122 A CB 0.064 18.595 19.000 -0.782 0.000 1.102 122 A HN 0.504 nan 8.150 nan 0.000 0.513 123 F N 6.016 126.099 119.950 0.221 0.000 2.646 123 F HA 0.456 4.982 4.527 -0.001 0.000 0.364 123 F C -2.404 173.536 175.800 0.232 0.000 1.137 123 F CA -2.417 55.773 58.000 0.318 0.000 1.085 123 F CB 2.413 41.643 39.000 0.384 0.000 1.331 123 F HN 0.371 nan 8.300 nan 0.000 0.472 124 P HA 0.140 nan 4.420 nan 0.000 0.280 124 P C 0.079 177.201 177.300 -0.298 0.000 1.386 124 P CA -0.296 62.677 63.100 -0.212 0.000 0.899 124 P CB 0.670 32.188 31.700 -0.302 0.000 1.098 125 R N 3.314 123.808 120.500 -0.011 0.000 2.127 125 R HA -0.153 4.186 4.340 -0.001 0.000 0.238 125 R C 1.274 177.587 176.300 0.023 0.000 1.134 125 R CA 1.028 57.201 56.100 0.122 0.000 0.975 125 R CB -0.846 29.603 30.300 0.248 0.000 0.865 125 R HN 0.320 nan 8.270 nan 0.000 0.447 126 Q N 1.046 120.819 119.800 -0.045 0.000 2.488 126 Q HA 0.110 4.449 4.340 -0.001 0.000 0.211 126 Q C 0.849 176.755 176.000 -0.157 0.000 0.967 126 Q CA 1.036 56.799 55.803 -0.066 0.000 0.926 126 Q CB 0.380 29.084 28.738 -0.058 0.000 0.992 126 Q HN 0.620 nan 8.270 nan 0.000 0.506 127 G N -0.149 108.455 108.800 -0.327 0.000 2.631 127 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.504 127 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.504 127 G C 0.124 174.664 174.900 -0.600 0.000 1.306 127 G CA -0.369 44.388 45.100 -0.572 0.000 0.897 127 G HN 0.207 nan 8.290 nan 0.000 0.520 128 L N -0.305 120.561 121.223 -0.596 0.000 2.552 128 L HA 0.177 4.517 4.340 -0.001 0.000 0.227 128 L C 1.048 177.775 176.870 -0.240 0.000 1.146 128 L CA 0.994 55.590 54.840 -0.407 0.000 0.858 128 L CB -0.095 41.769 42.059 -0.324 0.000 0.969 128 L HN 0.437 nan 8.230 nan 0.000 0.451 129 D N -0.509 119.768 120.400 -0.204 0.000 2.894 129 D HA 0.102 4.741 4.640 -0.001 0.000 0.273 129 D C 0.223 176.452 176.300 -0.117 0.000 1.328 129 D CA 0.000 53.921 54.000 -0.132 0.000 0.845 129 D CB 0.479 41.219 40.800 -0.099 0.000 1.072 129 D HN 0.123 nan 8.370 nan 0.000 0.484 130 S N -1.510 114.109 115.700 -0.136 0.000 2.677 130 S HA 0.332 4.801 4.470 -0.001 0.000 0.304 130 S C 0.525 175.073 174.600 -0.086 0.000 1.108 130 S CA -0.862 57.275 58.200 -0.104 0.000 0.944 130 S CB 2.179 65.308 63.200 -0.118 0.000 1.127 130 S HN -0.111 nan 8.310 nan 0.000 0.511 131 D N 0.678 121.042 120.400 -0.060 0.000 2.317 131 D HA 0.054 4.693 4.640 -0.001 0.000 0.211 131 D C 2.007 178.281 176.300 -0.044 0.000 0.966 131 D CA 1.107 55.080 54.000 -0.045 0.000 0.876 131 D CB -0.314 40.468 40.800 -0.030 0.000 0.927 131 D HN 0.644 nan 8.370 nan 0.000 0.519 132 A N 1.628 124.417 122.820 -0.052 0.000 1.858 132 A HA -0.206 4.113 4.320 -0.001 0.000 0.216 132 A C 2.161 179.706 177.584 -0.064 0.000 1.190 132 A CA 1.300 53.311 52.037 -0.042 0.000 0.617 132 A CB -0.447 18.526 19.000 -0.045 0.000 0.827 132 A HN 0.053 nan 8.150 nan 0.000 0.443 133 E N 0.435 120.566 120.200 -0.116 0.000 2.160 133 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 133 E C 1.869 178.411 176.600 -0.096 0.000 0.991 133 E CA 1.569 57.882 56.400 -0.146 0.000 0.810 133 E CB -0.148 29.433 29.700 -0.198 0.000 0.742 133 E HN 0.691 nan 8.360 nan 0.000 0.466 134 K N 0.155 120.513 120.400 -0.069 0.000 2.031 134 K HA -0.140 4.180 4.320 -0.001 0.000 0.205 134 K C 2.153 178.746 176.600 -0.012 0.000 1.049 134 K CA 1.533 57.795 56.287 -0.042 0.000 0.939 134 K CB -0.147 32.330 32.500 -0.039 0.000 0.717 134 K HN 0.240 nan 8.250 nan 0.000 0.438 135 E N 0.501 120.699 120.200 -0.003 0.000 2.478 135 E HA -0.028 4.321 4.350 -0.001 0.000 0.194 135 E C 1.753 178.392 176.600 0.065 0.000 1.045 135 E CA 0.356 56.766 56.400 0.018 0.000 0.868 135 E CB 0.063 29.764 29.700 0.001 0.000 0.885 135 E HN 0.218 nan 8.360 nan 0.000 0.505 136 M N 0.693 120.344 119.600 0.085 0.000 2.334 136 M HA 0.030 4.509 4.480 -0.001 0.000 0.266 136 M C 2.303 178.779 176.300 0.292 0.000 1.082 136 M CA 0.865 56.304 55.300 0.233 0.000 1.141 136 M CB 0.038 32.715 32.600 0.129 0.000 1.380 136 M HN 0.031 nan 8.290 nan 0.000 0.440 137 K N 0.871 121.334 120.400 0.104 0.000 2.097 137 K HA -0.088 4.232 4.320 -0.001 0.000 0.205 137 K C 1.890 178.583 176.600 0.155 0.000 1.050 137 K CA 1.347 57.688 56.287 0.091 0.000 0.938 137 K CB 0.005 32.505 32.500 0.001 0.000 0.718 137 K HN 0.246 nan 8.250 nan 0.000 0.442 138 A N 1.037 123.926 122.820 0.115 0.000 1.972 138 A HA -0.113 4.207 4.320 -0.001 0.000 0.219 138 A C 1.972 179.626 177.584 0.117 0.000 1.169 138 A CA 1.260 53.351 52.037 0.091 0.000 0.635 138 A CB -0.446 18.585 19.000 0.051 0.000 0.810 138 A HN 0.318 nan 8.150 nan 0.000 0.446 139 I N -2.466 118.211 120.570 0.178 0.000 2.277 139 I HA -0.180 3.989 4.170 -0.001 0.000 0.243 139 I C 2.086 178.281 176.117 0.130 0.000 1.094 139 I CA 0.613 61.994 61.300 0.135 0.000 1.393 139 I CB -0.344 37.744 38.000 0.146 0.000 1.078 139 I HN 0.491 nan 8.210 nan 0.000 0.417 140 W N 0.418 121.766 121.300 0.079 0.000 2.982 140 W HA -0.073 4.587 4.660 -0.001 0.000 0.239 140 W C 1.288 177.837 176.519 0.049 0.000 1.303 140 W CA 0.383 57.774 57.345 0.077 0.000 1.448 140 W CB 0.105 29.608 29.460 0.072 0.000 1.133 140 W HN 0.314 nan 8.180 nan 0.000 0.698 141 c N -1.618 117.095 118.600 0.188 0.000 3.580 141 c HA 0.414 4.983 4.570 -0.001 0.000 0.337 141 c C 1.569 175.697 174.090 0.063 0.000 1.412 141 c CA -0.344 56.054 56.329 0.116 0.000 1.797 141 c CB -1.158 41.411 42.510 0.098 0.000 2.470 141 c HN 0.086 nan 8.230 nan 0.000 0.691 142 A N 1.385 124.233 122.820 0.046 0.000 2.455 142 A HA 0.252 4.572 4.320 -0.001 0.000 0.244 142 A C 1.265 178.853 177.584 0.007 0.000 1.099 142 A CA 0.587 52.636 52.037 0.020 0.000 0.786 142 A CB 0.411 19.416 19.000 0.008 0.000 1.051 142 A HN 0.384 nan 8.150 nan 0.000 0.508 143 K N 0.019 120.420 120.400 0.002 0.000 1.984 143 K HA -0.037 4.282 4.320 -0.001 0.000 0.209 143 K C 0.306 176.895 176.600 -0.019 0.000 1.046 143 K CA 1.812 58.096 56.287 -0.004 0.000 0.934 143 K CB -0.007 32.491 32.500 -0.002 0.000 0.717 143 K HN 0.710 nan 8.250 nan 0.000 0.438 144 D N 0.255 120.641 120.400 -0.023 0.000 2.493 144 D HA 0.124 4.764 4.640 -0.001 0.000 0.235 144 D C 0.094 176.363 176.300 -0.053 0.000 1.117 144 D CA -0.032 53.943 54.000 -0.042 0.000 0.930 144 D CB 0.323 41.105 40.800 -0.030 0.000 1.010 144 D HN -0.041 nan 8.370 nan 0.000 0.514 145 K N 1.498 121.846 120.400 -0.088 0.000 2.089 145 K HA -0.228 4.092 4.320 -0.001 0.000 0.210 145 K C 1.185 177.729 176.600 -0.093 0.000 1.048 145 K CA 1.431 57.639 56.287 -0.132 0.000 0.926 145 K CB 0.030 32.379 32.500 -0.252 0.000 0.714 145 K HN 0.317 nan 8.250 nan 0.000 0.448 146 N N 0.921 119.538 118.700 -0.138 0.000 2.149 146 N HA -0.186 4.554 4.740 -0.001 0.000 0.188 146 N C 1.585 177.152 175.510 0.096 0.000 1.019 146 N CA 1.209 54.193 53.050 -0.109 0.000 0.857 146 N CB -0.094 38.170 38.487 -0.372 0.000 0.997 146 N HN 0.244 nan 8.380 nan 0.000 0.426 147 K N 0.825 121.246 120.400 0.036 0.000 2.025 147 K HA 0.000 4.320 4.320 -0.001 0.000 0.207 147 K C 1.985 178.629 176.600 0.074 0.000 1.049 147 K CA 1.226 57.551 56.287 0.063 0.000 0.933 147 K CB -0.196 32.319 32.500 0.024 0.000 0.714 147 K HN 0.123 nan 8.250 nan 0.000 0.438 148 A N 1.005 123.851 122.820 0.043 0.000 1.865 148 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 148 A C 2.066 179.661 177.584 0.019 0.000 1.191 148 A CA 1.609 53.659 52.037 0.023 0.000 0.623 148 A CB -1.024 17.980 19.000 0.006 0.000 0.826 148 A HN 0.511 nan 8.150 nan 0.000 0.444 149 F N 0.872 120.765 119.950 -0.093 0.000 2.171 149 F HA -0.170 4.356 4.527 -0.001 0.000 0.300 149 F C 1.833 177.551 175.800 -0.137 0.000 1.090 149 F CA 1.987 59.887 58.000 -0.166 0.000 1.293 149 F CB -0.045 38.850 39.000 -0.175 0.000 1.013 149 F HN 0.251 nan 8.300 nan 0.000 0.486 150 D N 0.056 120.611 120.400 0.258 0.000 2.144 150 D HA -0.154 4.486 4.640 -0.001 0.000 0.200 150 D C 1.847 178.210 176.300 0.106 0.000 0.978 150 D CA 1.307 55.488 54.000 0.303 0.000 0.833 150 D CB -0.437 40.563 40.800 0.334 0.000 0.961 150 D HN 0.306 nan 8.370 nan 0.000 0.470 151 D N 0.511 120.939 120.400 0.046 0.000 2.081 151 D HA -0.108 4.531 4.640 -0.001 0.000 0.194 151 D C 2.436 178.710 176.300 -0.044 0.000 0.986 151 D CA 0.598 54.604 54.000 0.010 0.000 0.837 151 D CB -0.635 40.168 40.800 0.006 0.000 0.985 151 D HN -0.013 nan 8.370 nan 0.000 0.448 152 V N 1.934 121.781 119.914 -0.111 0.000 2.223 152 V HA -0.343 3.777 4.120 -0.001 0.000 0.253 152 V C 2.622 178.625 176.094 -0.152 0.000 1.061 152 V CA 2.028 64.235 62.300 -0.154 0.000 1.035 152 V CB -0.561 31.102 31.823 -0.267 0.000 0.653 152 V HN 0.239 nan 8.190 nan 0.000 0.454 153 M N -0.435 118.966 119.600 -0.331 0.000 2.143 153 M HA -0.240 4.239 4.480 -0.001 0.000 0.258 153 M C 2.267 178.588 176.300 0.036 0.000 1.071 153 M CA 2.413 57.534 55.300 -0.298 0.000 1.088 153 M CB -1.701 30.618 32.600 -0.467 0.000 1.360 153 M HN 0.510 nan 8.290 nan 0.000 0.404 154 A N -1.009 121.830 122.820 0.031 0.000 1.969 154 A HA 0.252 4.571 4.320 -0.001 0.000 0.218 154 A C 1.690 179.308 177.584 0.056 0.000 1.169 154 A CA 1.714 53.794 52.037 0.072 0.000 0.635 154 A CB -0.504 18.535 19.000 0.065 0.000 0.810 154 A HN 0.671 nan 8.150 nan 0.000 0.445 155 G N -1.286 107.535 108.800 0.035 0.000 2.263 155 G HA2 0.026 3.985 3.960 -0.001 0.000 0.207 155 G HA3 0.026 3.985 3.960 -0.001 0.000 0.207 155 G C -0.103 174.802 174.900 0.008 0.000 1.072 155 G CA 0.070 45.185 45.100 0.024 0.000 0.800 155 G HN 0.530 nan 8.290 nan 0.000 0.491 156 K N -0.375 120.024 120.400 -0.002 0.000 1.995 156 K HA 0.918 5.237 4.320 -0.001 0.000 0.244 156 K C -0.076 176.515 176.600 -0.016 0.000 1.045 156 K CA -0.399 55.884 56.287 -0.006 0.000 0.905 156 K CB 1.672 34.170 32.500 -0.003 0.000 1.543 156 K HN 0.855 nan 8.250 nan 0.000 0.609 157 S N -0.856 114.835 115.700 -0.015 0.000 2.614 157 S HA 0.383 4.853 4.470 -0.001 0.000 0.280 157 S C -1.853 172.741 174.600 -0.009 0.000 1.111 157 S CA -0.963 57.227 58.200 -0.017 0.000 0.847 157 S CB 1.363 64.555 63.200 -0.013 0.000 1.079 157 S HN 0.370 nan 8.310 nan 0.000 0.452 158 V N 1.491 121.401 119.914 -0.006 0.000 2.638 158 V HA 0.834 4.953 4.120 -0.001 0.000 0.306 158 V C 0.399 176.496 176.094 0.004 0.000 1.052 158 V CA -0.120 62.181 62.300 0.001 0.000 0.885 158 V CB 1.312 33.138 31.823 0.004 0.000 0.999 158 V HN 1.991 nan 8.190 nan 0.000 0.424 159 A N 8.161 130.983 122.820 0.004 0.000 2.580 159 A HA 0.428 4.747 4.320 -0.001 0.000 0.244 159 A C -1.916 175.673 177.584 0.009 0.000 1.045 159 A CA -0.220 51.820 52.037 0.005 0.000 0.761 159 A CB -0.788 18.214 19.000 0.004 0.000 0.962 159 A HN 0.834 nan 8.150 nan 0.000 0.512 160 P HA 0.253 nan 4.420 nan 0.000 0.274 160 P C -0.140 177.170 177.300 0.017 0.000 1.248 160 P CA 1.113 64.222 63.100 0.015 0.000 0.827 160 P CB 0.332 32.037 31.700 0.008 0.000 0.972 161 A N -0.558 122.276 122.820 0.022 0.000 2.001 161 A HA 0.386 4.705 4.320 -0.001 0.000 0.259 161 A C 0.017 177.617 177.584 0.028 0.000 1.410 161 A CA -0.391 51.660 52.037 0.023 0.000 1.208 161 A CB -0.865 18.150 19.000 0.026 0.000 1.163 161 A HN 0.466 nan 8.150 nan 0.000 0.651 162 S N 0.193 115.904 115.700 0.019 0.000 2.571 162 S HA 0.388 4.858 4.470 -0.001 0.000 0.298 162 S C 0.741 175.356 174.600 0.024 0.000 1.280 162 S CA 0.486 58.697 58.200 0.017 0.000 1.052 162 S CB -0.036 63.167 63.200 0.006 0.000 0.799 162 S HN 2.211 nan 8.310 nan 0.000 0.501 163 c N 1.009 119.626 118.600 0.029 0.000 3.258 163 c HA 0.561 5.130 4.570 -0.001 0.000 0.376 163 c C 1.346 175.457 174.090 0.034 0.000 1.869 163 c CA -0.052 56.299 56.329 0.036 0.000 1.189 163 c CB 0.652 43.194 42.510 0.054 0.000 2.230 163 c HN 0.873 nan 8.230 nan 0.000 0.432 164 D N 0.809 121.234 120.400 0.042 0.000 2.106 164 D HA -0.122 4.518 4.640 -0.001 0.000 0.191 164 D C 0.679 177.005 176.300 0.045 0.000 0.997 164 D CA 1.787 55.812 54.000 0.041 0.000 0.834 164 D CB -0.135 40.694 40.800 0.048 0.000 0.956 164 D HN 0.525 nan 8.370 nan 0.000 0.448 165 V N 1.515 121.470 119.914 0.069 0.000 2.681 165 V HA -0.106 4.014 4.120 -0.001 0.000 0.306 165 V C 0.170 176.253 176.094 -0.020 0.000 1.077 165 V CA 0.579 62.919 62.300 0.067 0.000 1.224 165 V CB 0.628 32.540 31.823 0.148 0.000 0.879 165 V HN 0.194 nan 8.190 nan 0.000 0.494 166 D N 3.758 124.121 120.400 -0.062 0.000 2.462 166 D HA 0.431 5.070 4.640 -0.001 0.000 0.245 166 D C 0.557 176.689 176.300 -0.279 0.000 1.122 166 D CA -0.560 53.368 54.000 -0.120 0.000 0.864 166 D CB 1.272 42.045 40.800 -0.046 0.000 1.098 166 D HN 0.249 nan 8.370 nan 0.000 0.541 167 I N 3.392 123.722 120.570 -0.400 0.000 2.208 167 I HA -0.140 4.029 4.170 -0.001 0.000 0.245 167 I C 2.454 178.412 176.117 -0.266 0.000 1.097 167 I CA 1.242 62.193 61.300 -0.582 0.000 1.363 167 I CB -0.544 37.183 38.000 -0.454 0.000 1.051 167 I HN 0.619 nan 8.210 nan 0.000 0.413 168 A N -0.031 122.704 122.820 -0.142 0.000 2.093 168 A HA -0.268 4.051 4.320 -0.001 0.000 0.222 168 A C 1.910 179.540 177.584 0.077 0.000 1.162 168 A CA 2.232 54.253 52.037 -0.027 0.000 0.655 168 A CB -0.722 18.257 19.000 -0.036 0.000 0.805 168 A HN 0.476 nan 8.150 nan 0.000 0.461 169 D N -1.657 118.789 120.400 0.077 0.000 2.240 169 D HA -0.025 4.614 4.640 -0.001 0.000 0.206 169 D C 1.585 178.060 176.300 0.292 0.000 0.963 169 D CA 0.911 55.010 54.000 0.165 0.000 0.863 169 D CB -0.430 40.468 40.800 0.163 0.000 0.973 169 D HN 0.746 nan 8.370 nan 0.000 0.501 170 H N -0.651 118.485 119.070 0.110 0.000 2.357 170 H HA -0.137 4.419 4.556 -0.001 0.000 0.301 170 H C 1.958 177.498 175.328 0.354 0.000 1.082 170 H CA 0.799 56.981 56.048 0.223 0.000 1.342 170 H CB 0.059 29.882 29.762 0.101 0.000 1.389 170 H HN 0.113 nan 8.280 nan 0.000 0.511 171 Y N 1.703 122.148 120.300 0.242 0.000 2.145 171 Y HA -0.243 4.306 4.550 -0.001 0.000 0.286 171 Y C 2.669 178.664 175.900 0.158 0.000 1.145 171 Y CA 1.162 59.340 58.100 0.131 0.000 1.148 171 Y CB -0.546 37.838 38.460 -0.127 0.000 0.981 171 Y HN 0.150 nan 8.280 nan 0.000 0.507 172 A N 0.143 123.059 122.820 0.159 0.000 1.883 172 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 172 A C 2.209 179.786 177.584 -0.013 0.000 1.186 172 A CA 1.899 53.960 52.037 0.040 0.000 0.624 172 A CB -1.372 17.678 19.000 0.084 0.000 0.822 172 A HN 0.551 nan 8.150 nan 0.000 0.444 173 L N 0.232 121.493 121.223 0.062 0.000 1.989 173 L HA -0.075 4.264 4.340 -0.001 0.000 0.211 173 L C 2.446 179.230 176.870 -0.144 0.000 1.071 173 L CA 2.651 57.507 54.840 0.027 0.000 0.749 173 L CB -1.340 40.814 42.059 0.158 0.000 0.890 173 L HN 0.319 nan 8.230 nan 0.000 0.431 174 G N -0.947 107.706 108.800 -0.243 0.000 2.469 174 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.219 174 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.219 174 G C 1.580 176.185 174.900 -0.490 0.000 1.150 174 G CA 1.318 45.964 45.100 -0.757 0.000 0.763 174 G HN 0.375 nan 8.290 nan 0.000 0.561 175 V N 0.537 120.289 119.914 -0.269 0.000 2.343 175 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 175 V C 2.933 178.910 176.094 -0.194 0.000 1.051 175 V CA 2.353 64.512 62.300 -0.236 0.000 1.036 175 V CB -0.584 31.084 31.823 -0.259 0.000 0.654 175 V HN 0.477 nan 8.190 nan 0.000 0.451 176 Q N -0.515 119.185 119.800 -0.167 0.000 2.124 176 Q HA -0.131 4.209 4.340 -0.001 0.000 0.202 176 Q C 2.160 178.075 176.000 -0.142 0.000 0.977 176 Q CA 1.336 57.064 55.803 -0.125 0.000 0.850 176 Q CB -0.217 28.466 28.738 -0.091 0.000 0.901 176 Q HN 0.534 nan 8.270 nan 0.000 0.429 177 L N -0.724 120.376 121.223 -0.206 0.000 2.551 177 L HA 0.012 4.351 4.340 -0.001 0.000 0.228 177 L C 1.143 177.892 176.870 -0.202 0.000 1.153 177 L CA 0.627 55.344 54.840 -0.204 0.000 0.851 177 L CB -0.122 41.771 42.059 -0.276 0.000 0.959 177 L HN 0.492 nan 8.230 nan 0.000 0.451 178 G N -0.479 108.192 108.800 -0.215 0.000 2.144 178 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 178 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 178 G C 0.161 174.918 174.900 -0.238 0.000 0.988 178 G CA -0.135 44.862 45.100 -0.173 0.000 0.659 178 G HN 0.054 nan 8.290 nan 0.000 0.522 179 V N 1.700 121.373 119.914 -0.402 0.000 2.572 179 V HA 0.481 4.600 4.120 -0.001 0.000 0.291 179 V C 1.444 177.266 176.094 -0.452 0.000 1.039 179 V CA 1.238 63.199 62.300 -0.566 0.000 1.055 179 V CB 1.330 32.502 31.823 -1.085 0.000 0.969 179 V HN 0.896 nan 8.190 nan 0.000 0.482 180 S N 3.096 118.623 115.700 -0.288 0.000 3.056 180 S HA 0.346 4.815 4.470 -0.001 0.000 0.255 180 S C 0.783 175.387 174.600 0.008 0.000 1.079 180 S CA 0.344 58.504 58.200 -0.067 0.000 0.810 180 S CB 0.390 63.570 63.200 -0.034 0.000 0.810 180 S HN 0.893 nan 8.310 nan 0.000 0.477 181 G N 1.712 110.469 108.800 -0.070 0.000 2.454 181 G HA2 0.578 4.537 3.960 -0.001 0.000 0.329 181 G HA3 0.578 4.537 3.960 -0.001 0.000 0.329 181 G C -0.707 174.176 174.900 -0.028 0.000 1.177 181 G CA -0.247 44.847 45.100 -0.010 0.000 0.951 181 G HN 0.564 nan 8.290 nan 0.000 0.485 182 T N -0.655 113.947 114.554 0.080 0.000 2.885 182 T HA 0.760 5.110 4.350 -0.001 0.000 0.285 182 T C -2.838 171.955 174.700 0.155 0.000 1.019 182 T CA -1.847 60.338 62.100 0.142 0.000 1.010 182 T CB 2.668 71.702 68.868 0.276 0.000 1.022 182 T HN 0.407 nan 8.240 nan 0.000 0.466 183 P HA 0.487 nan 4.420 nan 0.000 0.284 183 P C -1.132 176.230 177.300 0.104 0.000 1.253 183 P CA -0.500 62.720 63.100 0.199 0.000 0.800 183 P CB 1.058 32.914 31.700 0.260 0.000 0.961 184 A N 3.661 126.543 122.820 0.102 0.000 2.271 184 A HA 0.496 4.815 4.320 -0.001 0.000 0.317 184 A C -0.198 177.447 177.584 0.101 0.000 1.245 184 A CA -0.660 51.396 52.037 0.032 0.000 0.857 184 A CB 0.574 19.520 19.000 -0.090 0.000 1.175 184 A HN 0.358 nan 8.150 nan 0.000 0.512 185 V N 3.403 123.327 119.914 0.017 0.000 2.439 185 V HA 0.380 4.500 4.120 -0.001 0.000 0.282 185 V C -0.077 176.027 176.094 0.017 0.000 1.039 185 V CA -0.374 61.926 62.300 0.000 0.000 0.913 185 V CB 1.339 33.112 31.823 -0.082 0.000 0.983 185 V HN 0.598 nan 8.190 nan 0.000 0.460 186 V N 6.368 126.313 119.914 0.052 0.000 2.448 186 V HA 0.453 4.573 4.120 -0.001 0.000 0.295 186 V C 0.091 176.193 176.094 0.013 0.000 1.025 186 V CA -0.521 61.813 62.300 0.056 0.000 0.859 186 V CB 1.525 33.438 31.823 0.150 0.000 0.988 186 V HN 0.636 nan 8.190 nan 0.000 0.431 187 L N 3.111 124.327 121.223 -0.011 0.000 2.468 187 L HA 0.305 4.644 4.340 -0.001 0.000 0.254 187 L C 1.925 178.802 176.870 0.011 0.000 1.171 187 L CA -0.104 54.715 54.840 -0.034 0.000 0.809 187 L CB 1.049 43.017 42.059 -0.152 0.000 1.155 187 L HN 0.828 nan 8.230 nan 0.000 0.473 188 S N 0.076 115.794 115.700 0.030 0.000 2.440 188 S HA -0.181 4.288 4.470 -0.001 0.000 0.238 188 S C 1.183 175.817 174.600 0.057 0.000 1.010 188 S CA 1.311 59.539 58.200 0.047 0.000 0.972 188 S CB -0.540 62.696 63.200 0.060 0.000 0.774 188 S HN 0.879 nan 8.310 nan 0.000 0.501 189 N N 0.901 119.648 118.700 0.078 0.000 2.280 189 N HA 0.227 4.967 4.740 -0.001 0.000 0.192 189 N C 1.239 176.787 175.510 0.062 0.000 1.109 189 N CA 0.729 53.829 53.050 0.083 0.000 0.855 189 N CB -0.210 38.357 38.487 0.133 0.000 0.974 189 N HN 0.627 nan 8.380 nan 0.000 0.482 190 G N -0.654 108.174 108.800 0.047 0.000 2.213 190 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.236 190 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.236 190 G C 0.043 174.959 174.900 0.028 0.000 0.991 190 G CA 0.293 45.412 45.100 0.033 0.000 0.629 190 G HN 0.438 nan 8.290 nan 0.000 0.517 191 T N 1.827 116.410 114.554 0.047 0.000 2.831 191 T HA 0.346 4.696 4.350 -0.001 0.000 0.291 191 T C 0.324 175.038 174.700 0.023 0.000 0.981 191 T CA 0.430 62.564 62.100 0.058 0.000 1.174 191 T CB 1.354 70.283 68.868 0.101 0.000 0.929 191 T HN 0.707 nan 8.240 nan 0.000 0.532 192 L N 6.352 127.586 121.223 0.018 0.000 2.281 192 L HA 0.434 4.773 4.340 -0.001 0.000 0.285 192 L C -0.547 176.309 176.870 -0.023 0.000 1.074 192 L CA -0.078 54.751 54.840 -0.017 0.000 0.817 192 L CB 0.730 42.760 42.059 -0.050 0.000 1.168 192 L HN 0.421 nan 8.230 nan 0.000 0.434 193 V N 7.510 127.385 119.914 -0.064 0.000 2.257 193 V HA 0.373 4.492 4.120 -0.001 0.000 0.269 193 V C -2.054 173.957 176.094 -0.138 0.000 1.040 193 V CA -1.481 60.736 62.300 -0.137 0.000 0.813 193 V CB 0.608 32.264 31.823 -0.278 0.000 1.065 193 V HN 0.732 nan 8.190 nan 0.000 0.457 194 P HA 0.361 nan 4.420 nan 0.000 0.267 194 P C 0.648 177.885 177.300 -0.105 0.000 1.200 194 P CA 1.306 64.344 63.100 -0.104 0.000 0.772 194 P CB 0.592 32.236 31.700 -0.094 0.000 0.855 195 G N 0.940 109.692 108.800 -0.080 0.000 2.796 195 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.571 195 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.571 195 G C -1.179 173.740 174.900 0.033 0.000 1.370 195 G CA -0.679 44.391 45.100 -0.050 0.000 0.856 195 G HN 0.558 nan 8.290 nan 0.000 0.538 196 Y N 0.759 121.065 120.300 0.010 0.000 2.326 196 Y HA 0.639 5.188 4.550 -0.001 0.000 0.333 196 Y C 0.431 176.375 175.900 0.074 0.000 1.240 196 Y CA 0.502 58.668 58.100 0.111 0.000 1.365 196 Y CB 1.120 39.743 38.460 0.271 0.000 1.289 196 Y HN 0.835 nan 8.280 nan 0.000 0.548 197 Q N 6.604 125.846 119.800 -0.929 0.000 2.313 197 Q HA 0.361 4.700 4.340 -0.001 0.000 0.260 197 Q C -2.887 172.689 176.000 -0.707 0.000 0.972 197 Q CA -2.305 53.125 55.803 -0.621 0.000 0.886 197 Q CB 2.225 30.780 28.738 -0.304 0.000 1.373 197 Q HN 0.449 nan 8.270 nan 0.000 0.416 198 P HA 0.007 nan 4.420 nan 0.000 0.267 198 P C -2.244 174.943 177.300 -0.188 0.000 1.200 198 P CA -0.740 62.238 63.100 -0.204 0.000 0.772 198 P CB 0.375 32.065 31.700 -0.017 0.000 0.855 199 P HA -0.250 nan 4.420 nan 0.000 0.215 199 P C 1.513 178.729 177.300 -0.140 0.000 1.163 199 P CA 1.913 64.682 63.100 -0.552 0.000 0.894 199 P CB -0.037 31.171 31.700 -0.820 0.000 0.791 200 K N -0.375 119.955 120.400 -0.117 0.000 2.032 200 K HA -0.225 4.094 4.320 -0.001 0.000 0.209 200 K C 1.931 178.533 176.600 0.002 0.000 1.048 200 K CA 1.731 57.995 56.287 -0.038 0.000 0.927 200 K CB -0.240 32.241 32.500 -0.032 0.000 0.712 200 K HN -0.044 nan 8.250 nan 0.000 0.441 201 E N 0.398 120.596 120.200 -0.004 0.000 2.072 201 E HA -0.189 4.160 4.350 -0.001 0.000 0.191 201 E C 1.750 178.387 176.600 0.063 0.000 0.985 201 E CA 1.275 57.690 56.400 0.025 0.000 0.801 201 E CB -0.226 29.473 29.700 -0.003 0.000 0.750 201 E HN 0.240 nan 8.360 nan 0.000 0.452 202 M N 0.884 120.514 119.600 0.051 0.000 2.065 202 M HA -0.183 4.296 4.480 -0.001 0.000 0.259 202 M C 1.922 178.296 176.300 0.123 0.000 1.069 202 M CA 1.734 57.093 55.300 0.099 0.000 1.110 202 M CB -0.303 32.404 32.600 0.177 0.000 1.328 202 M HN -0.092 nan 8.290 nan 0.000 0.405 203 K N 0.022 120.482 120.400 0.100 0.000 2.063 203 K HA -0.189 4.130 4.320 -0.001 0.000 0.208 203 K C 1.901 178.539 176.600 0.063 0.000 1.048 203 K CA 2.031 58.370 56.287 0.086 0.000 0.928 203 K CB -0.501 32.057 32.500 0.097 0.000 0.713 203 K HN 0.411 nan 8.250 nan 0.000 0.442 204 E N -0.720 119.525 120.200 0.075 0.000 2.072 204 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 204 E C 1.710 178.346 176.600 0.060 0.000 0.985 204 E CA 1.145 57.584 56.400 0.064 0.000 0.801 204 E CB -0.383 29.356 29.700 0.066 0.000 0.750 204 E HN 0.370 nan 8.360 nan 0.000 0.452 205 F N 0.506 120.438 119.950 -0.031 0.000 2.095 205 F HA -0.180 4.346 4.527 -0.001 0.000 0.298 205 F C 1.697 177.465 175.800 -0.052 0.000 1.104 205 F CA 1.431 59.412 58.000 -0.032 0.000 1.232 205 F CB -0.257 38.713 39.000 -0.049 0.000 0.987 205 F HN -0.004 nan 8.300 nan 0.000 0.475 206 L N -0.025 121.104 121.223 -0.157 0.000 2.046 206 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 206 L C 2.229 178.904 176.870 -0.326 0.000 1.077 206 L CA 1.490 56.076 54.840 -0.422 0.000 0.747 206 L CB -0.913 40.661 42.059 -0.807 0.000 0.896 206 L HN 0.071 nan 8.230 nan 0.000 0.432 207 D N -0.341 119.971 120.400 -0.147 0.000 2.144 207 D HA -0.170 4.469 4.640 -0.001 0.000 0.199 207 D C 2.247 178.528 176.300 -0.033 0.000 0.984 207 D CA 0.959 54.986 54.000 0.044 0.000 0.834 207 D CB -0.011 40.845 40.800 0.093 0.000 0.955 207 D HN 0.245 nan 8.370 nan 0.000 0.465 208 E N -0.004 120.132 120.200 -0.107 0.000 2.047 208 E HA -0.146 4.203 4.350 -0.001 0.000 0.191 208 E C 2.049 178.537 176.600 -0.187 0.000 0.987 208 E CA 0.562 56.884 56.400 -0.129 0.000 0.799 208 E CB -0.424 29.197 29.700 -0.132 0.000 0.752 208 E HN 0.512 nan 8.360 nan 0.000 0.449 209 H N 0.935 119.751 119.070 -0.424 0.000 2.387 209 H HA -0.121 4.435 4.556 -0.001 0.000 0.299 209 H C 2.081 177.290 175.328 -0.199 0.000 1.099 209 H CA 1.978 57.781 56.048 -0.408 0.000 1.315 209 H CB 0.295 29.662 29.762 -0.659 0.000 1.380 209 H HN 0.209 nan 8.280 nan 0.000 0.513 210 Q N 0.761 120.519 119.800 -0.069 0.000 2.016 210 Q HA -0.121 4.218 4.340 -0.001 0.000 0.200 210 Q C 2.352 178.306 176.000 -0.077 0.000 0.978 210 Q CA 1.441 57.237 55.803 -0.012 0.000 0.833 210 Q CB 0.140 28.957 28.738 0.132 0.000 0.895 210 Q HN 0.397 nan 8.270 nan 0.000 0.427 211 K N -0.326 120.036 120.400 -0.063 0.000 2.063 211 K HA -0.136 4.183 4.320 -0.001 0.000 0.208 211 K C 2.045 178.588 176.600 -0.095 0.000 1.048 211 K CA 1.472 57.723 56.287 -0.061 0.000 0.928 211 K CB -0.053 32.420 32.500 -0.045 0.000 0.713 211 K HN 0.323 nan 8.250 nan 0.000 0.442 212 M N 0.185 119.699 119.600 -0.144 0.000 2.394 212 M HA -0.050 4.430 4.480 -0.001 0.000 0.264 212 M C 1.592 177.787 176.300 -0.175 0.000 1.073 212 M CA 1.390 56.600 55.300 -0.149 0.000 1.111 212 M CB -0.640 31.863 32.600 -0.163 0.000 1.401 212 M HN 0.005 nan 8.290 nan 0.000 0.448 213 T N 0.079 114.487 114.554 -0.243 0.000 3.107 213 T HA 0.068 4.418 4.350 -0.001 0.000 0.249 213 T C 1.264 175.897 174.700 -0.111 0.000 1.096 213 T CA 0.960 62.927 62.100 -0.222 0.000 1.012 213 T CB 0.025 68.670 68.868 -0.372 0.000 0.977 213 T HN 0.534 nan 8.240 nan 0.000 0.527 214 S N -0.738 114.911 115.700 -0.085 0.000 2.927 214 S HA 0.468 4.938 4.470 -0.001 0.000 0.246 214 S C 1.004 175.580 174.600 -0.040 0.000 0.907 214 S CA -0.134 58.038 58.200 -0.048 0.000 1.326 214 S CB -0.225 62.958 63.200 -0.029 0.000 1.216 214 S HN 0.601 nan 8.310 nan 0.000 0.652 215 G N 0.000 108.770 108.800 -0.051 0.000 5.446 215 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 215 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 215 G CA 0.000 45.076 45.100 -0.041 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925