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 1ubh_1_S DATA FIRST_RESID 1 DATA SEQUENCE LMGPRRPSVV YLHNAECTGC SESVLRAFEP YIDTLILDTL SLDYHETIMA DATA SEQUENCE AAGDAAEAAL EQAVNSPHGF IAVVEGGIPT AANGIYGKVA NHTMLDICSR DATA SEQUENCE ILPKAQAVIA YGTCATFGGV QAAKPNPTGA KGVNDALKHL GVKAINIAGC DATA SEQUENCE PPNPYNLVGT IVYYLKNKAA PELDSLNRPT MFFGQTVHEQ CPRLPHFDAG DATA SEQUENCE EFAPSFESEE ARKGWCLYEL GCKGPVTMNN CPKIKFNQTN WPVDAGHPCI DATA SEQUENCE GCSEPDFWDA MTPFYQN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.881 176.870 0.019 0.000 1.165 1 L CA 0.000 54.856 54.840 0.027 0.000 0.813 1 L CB 0.000 42.086 42.059 0.045 0.000 0.961 2 M N -0.072 119.536 119.600 0.013 0.000 2.777 2 M HA 1.036 5.516 4.480 -0.000 0.000 0.288 2 M C 0.221 176.482 176.300 -0.065 0.000 1.181 2 M CA 0.334 55.623 55.300 -0.017 0.000 0.758 2 M CB 1.787 34.392 32.600 0.008 0.000 1.757 2 M HN 0.320 nan 8.290 nan 0.000 0.453 3 G N -1.070 107.606 108.800 -0.207 0.000 2.579 3 G HA2 0.361 4.321 3.960 -0.000 0.000 0.080 3 G HA3 0.361 4.321 3.960 -0.000 0.000 0.080 3 G C -3.116 171.236 174.900 -0.913 0.000 1.040 3 G CA -0.053 44.712 45.100 -0.558 0.000 1.118 3 G HN 0.629 nan 8.290 nan 0.000 0.485 4 P HA 0.200 nan 4.420 nan 0.000 0.313 4 P C 1.043 178.242 177.300 -0.169 0.000 1.419 4 P CA 0.556 63.448 63.100 -0.346 0.000 0.842 4 P CB 0.067 31.698 31.700 -0.115 0.000 2.041 5 R N -1.581 118.871 120.500 -0.079 0.000 3.736 5 R HA -0.243 4.097 4.340 -0.000 0.000 0.347 5 R C 0.669 176.952 176.300 -0.029 0.000 0.518 5 R CA 1.772 57.846 56.100 -0.043 0.000 1.088 5 R CB -2.276 27.998 30.300 -0.042 0.000 0.808 5 R HN 0.443 nan 8.270 nan 0.000 0.532 6 R N 2.698 123.182 120.500 -0.027 0.000 2.428 6 R HA 0.357 4.696 4.340 -0.000 0.000 0.294 6 R C -2.201 174.108 176.300 0.015 0.000 1.000 6 R CA -1.813 54.286 56.100 -0.001 0.000 0.960 6 R CB 0.739 31.043 30.300 0.005 0.000 1.076 6 R HN 0.217 nan 8.270 nan 0.000 0.475 7 P HA -0.043 nan 4.420 nan 0.000 0.267 7 P C -0.545 176.813 177.300 0.096 0.000 1.209 7 P CA 0.112 63.256 63.100 0.074 0.000 0.763 7 P CB 0.904 32.657 31.700 0.089 0.000 0.816 8 S N 2.874 118.649 115.700 0.125 0.000 2.531 8 S HA 0.273 4.742 4.470 -0.000 0.000 0.279 8 S C -0.271 174.453 174.600 0.206 0.000 1.305 8 S CA -0.385 57.907 58.200 0.154 0.000 1.058 8 S CB -0.188 63.120 63.200 0.179 0.000 0.899 8 S HN 0.157 nan 8.310 nan 0.000 0.493 9 V N 6.041 126.069 119.914 0.189 0.000 2.487 9 V HA 0.464 4.584 4.120 -0.000 0.000 0.298 9 V C -0.456 175.776 176.094 0.231 0.000 1.028 9 V CA -0.747 61.684 62.300 0.217 0.000 0.860 9 V CB 1.908 33.842 31.823 0.185 0.000 0.991 9 V HN 0.718 nan 8.190 nan 0.000 0.427 10 V N 5.275 125.346 119.914 0.261 0.000 2.347 10 V HA 0.373 4.492 4.120 -0.000 0.000 0.280 10 V C -0.935 175.298 176.094 0.232 0.000 1.021 10 V CA -0.621 61.803 62.300 0.207 0.000 0.847 10 V CB 1.322 33.139 31.823 -0.010 0.000 0.990 10 V HN 0.798 nan 8.190 nan 0.000 0.444 11 Y N 6.058 126.440 120.300 0.136 0.000 2.342 11 Y HA 0.645 5.195 4.550 -0.000 0.000 0.338 11 Y C -0.387 175.514 175.900 0.001 0.000 0.965 11 Y CA -0.620 57.471 58.100 -0.016 0.000 1.159 11 Y CB 1.088 39.457 38.460 -0.152 0.000 1.157 11 Y HN 0.493 nan 8.280 nan 0.000 0.486 12 L N 5.987 127.188 121.223 -0.038 0.000 2.325 12 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 12 L C -0.612 176.210 176.870 -0.080 0.000 1.023 12 L CA -0.858 54.025 54.840 0.071 0.000 0.811 12 L CB 1.374 43.445 42.059 0.020 0.000 1.249 12 L HN 0.586 nan 8.230 nan 0.000 0.431 13 H N 2.735 121.884 119.070 0.131 0.000 2.587 13 H HA 0.343 4.899 4.556 -0.000 0.000 0.325 13 H C -0.574 174.807 175.328 0.089 0.000 1.012 13 H CA -0.596 55.521 56.048 0.115 0.000 1.213 13 H CB 1.664 31.503 29.762 0.128 0.000 1.431 13 H HN 0.630 nan 8.280 nan 0.000 0.492 14 N N 1.390 120.183 118.700 0.154 0.000 2.178 14 N HA 0.184 4.924 4.740 -0.000 0.000 0.255 14 N C 0.260 175.839 175.510 0.114 0.000 1.245 14 N CA -0.395 52.723 53.050 0.114 0.000 0.893 14 N CB -0.101 38.427 38.487 0.069 0.000 1.211 14 N HN 0.540 nan 8.380 nan 0.000 0.383 15 A N 0.986 123.857 122.820 0.084 0.000 2.506 15 A HA 0.444 4.763 4.320 -0.000 0.000 0.320 15 A C -0.602 177.024 177.584 0.070 0.000 1.424 15 A CA -0.064 52.014 52.037 0.069 0.000 1.044 15 A CB -0.689 18.338 19.000 0.046 0.000 1.140 15 A HN 0.569 nan 8.150 nan 0.000 0.538 16 E N 0.098 120.351 120.200 0.089 0.000 2.430 16 E HA 0.446 4.796 4.350 -0.000 0.000 0.279 16 E C 0.034 176.695 176.600 0.102 0.000 1.003 16 E CA -0.240 56.224 56.400 0.107 0.000 0.801 16 E CB 0.367 30.165 29.700 0.162 0.000 1.313 16 E HN 0.577 nan 8.360 nan 0.000 0.459 17 C N -1.071 118.291 119.300 0.105 0.000 3.038 17 C HA 0.450 4.910 4.460 -0.000 0.000 0.279 17 C C 0.700 175.758 174.990 0.114 0.000 1.276 17 C CA 0.557 59.628 59.018 0.088 0.000 1.697 17 C CB -1.200 26.582 27.740 0.070 0.000 2.032 17 C HN 0.837 nan 8.230 nan 0.000 0.636 18 T N -0.073 114.583 114.554 0.170 0.000 6.412 18 T HA -0.177 4.172 4.350 -0.000 0.000 0.279 18 T C 1.234 176.043 174.700 0.182 0.000 2.177 18 T CA 1.378 63.607 62.100 0.215 0.000 3.599 18 T CB -2.043 66.921 68.868 0.159 0.000 1.259 18 T HN 0.898 nan 8.240 nan 0.000 1.146 19 G N -0.155 108.733 108.800 0.145 0.000 2.432 19 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 19 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 19 G C 1.729 176.724 174.900 0.159 0.000 1.135 19 G CA 1.367 46.542 45.100 0.125 0.000 0.767 19 G HN 0.703 nan 8.290 nan 0.000 0.550 20 C N 0.407 119.817 119.300 0.183 0.000 2.446 20 C HA 0.020 4.480 4.460 -0.000 0.000 0.277 20 C C 3.363 178.615 174.990 0.438 0.000 1.275 20 C CA 1.166 60.339 59.018 0.258 0.000 1.727 20 C CB -0.831 27.001 27.740 0.153 0.000 2.010 20 C HN 0.414 nan 8.230 nan 0.000 0.486 21 S N 0.448 116.381 115.700 0.388 0.000 2.359 21 S HA -0.175 4.294 4.470 -0.000 0.000 0.224 21 S C 1.860 176.591 174.600 0.219 0.000 1.035 21 S CA 1.337 59.732 58.200 0.325 0.000 1.018 21 S CB -0.339 63.081 63.200 0.367 0.000 0.876 21 S HN 0.620 nan 8.310 nan 0.000 0.448 22 E N 1.243 121.557 120.200 0.189 0.000 2.110 22 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 22 E C 2.488 179.179 176.600 0.152 0.000 0.988 22 E CA 1.319 57.799 56.400 0.134 0.000 0.804 22 E CB -0.482 29.283 29.700 0.109 0.000 0.745 22 E HN 0.658 nan 8.360 nan 0.000 0.458 23 S N 0.634 116.457 115.700 0.205 0.000 2.383 23 S HA -0.125 4.345 4.470 -0.000 0.000 0.229 23 S C 2.233 176.966 174.600 0.222 0.000 1.030 23 S CA 1.395 59.734 58.200 0.231 0.000 1.002 23 S CB -0.613 62.764 63.200 0.296 0.000 0.829 23 S HN 0.065 nan 8.310 nan 0.000 0.467 24 V N 2.190 122.235 119.914 0.218 0.000 2.515 24 V HA -0.026 4.094 4.120 -0.000 0.000 0.250 24 V C 2.454 178.597 176.094 0.082 0.000 1.058 24 V CA 1.387 63.759 62.300 0.120 0.000 1.064 24 V CB -0.954 30.914 31.823 0.074 0.000 0.675 24 V HN 0.492 nan 8.190 nan 0.000 0.461 25 L N -0.242 121.029 121.223 0.081 0.000 2.353 25 L HA -0.075 4.264 4.340 -0.000 0.000 0.220 25 L C 2.376 179.307 176.870 0.103 0.000 1.133 25 L CA 0.893 55.772 54.840 0.065 0.000 0.798 25 L CB -0.505 41.581 42.059 0.045 0.000 0.922 25 L HN 0.278 nan 8.230 nan 0.000 0.445 26 R N 0.688 121.259 120.500 0.119 0.000 2.313 26 R HA 0.217 4.557 4.340 -0.000 0.000 0.199 26 R C 0.771 177.148 176.300 0.128 0.000 0.958 26 R CA 0.133 56.313 56.100 0.134 0.000 1.047 26 R CB -0.815 29.567 30.300 0.136 0.000 0.955 26 R HN 0.153 nan 8.270 nan 0.000 0.481 27 A N 1.797 124.677 122.820 0.099 0.000 2.598 27 A HA 0.023 4.343 4.320 -0.000 0.000 0.239 27 A C -0.381 177.174 177.584 -0.047 0.000 1.032 27 A CA 0.407 52.472 52.037 0.046 0.000 0.760 27 A CB -0.323 18.690 19.000 0.022 0.000 0.946 27 A HN 0.338 nan 8.150 nan 0.000 0.512 28 F N 2.082 121.850 119.950 -0.304 0.000 2.499 28 F HA 0.413 4.940 4.527 -0.000 0.000 0.333 28 F C 0.275 175.787 175.800 -0.480 0.000 1.138 28 F CA -0.351 57.272 58.000 -0.627 0.000 0.945 28 F CB 1.059 39.849 39.000 -0.351 0.000 1.181 28 F HN 0.856 nan 8.300 nan 0.000 0.435 29 E N 4.875 124.393 120.200 -1.137 0.000 2.273 29 E HA -0.164 4.186 4.350 -0.000 0.000 0.177 29 E C -2.337 174.108 176.600 -0.259 0.000 1.511 29 E CA 0.064 56.087 56.400 -0.628 0.000 0.675 29 E CB -1.150 28.099 29.700 -0.753 0.000 1.094 29 E HN 0.409 nan 8.360 nan 0.000 0.348 30 P HA 0.206 nan 4.420 nan 0.000 0.282 30 P C -0.420 176.780 177.300 -0.167 0.000 1.249 30 P CA -0.195 62.824 63.100 -0.136 0.000 0.806 30 P CB 0.565 32.237 31.700 -0.047 0.000 0.984 31 Y N 0.567 120.823 120.300 -0.073 0.000 2.295 31 Y HA 0.067 4.617 4.550 -0.000 0.000 0.331 31 Y C 2.033 177.925 175.900 -0.014 0.000 1.311 31 Y CA -0.280 57.804 58.100 -0.026 0.000 1.430 31 Y CB 0.352 38.791 38.460 -0.034 0.000 1.339 31 Y HN 0.219 nan 8.280 nan 0.000 0.552 32 I N 1.374 122.052 120.570 0.180 0.000 2.394 32 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 32 I C 1.930 178.081 176.117 0.056 0.000 1.136 32 I CA 1.563 62.912 61.300 0.081 0.000 1.425 32 I CB -0.594 37.440 38.000 0.057 0.000 1.079 32 I HN 0.803 nan 8.210 nan 0.000 0.425 33 D N -1.182 119.259 120.400 0.069 0.000 2.117 33 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 33 D C 1.887 178.201 176.300 0.025 0.000 0.982 33 D CA 1.895 55.910 54.000 0.025 0.000 0.828 33 D CB -1.222 39.578 40.800 -0.001 0.000 0.967 33 D HN 0.264 nan 8.370 nan 0.000 0.464 34 T N 1.217 115.798 114.554 0.045 0.000 2.720 34 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 34 T C 2.180 176.894 174.700 0.023 0.000 1.037 34 T CA 1.029 63.148 62.100 0.032 0.000 1.144 34 T CB -0.391 68.507 68.868 0.049 0.000 0.864 34 T HN 0.146 nan 8.240 nan 0.000 0.444 35 L N 0.234 121.474 121.223 0.027 0.000 2.042 35 L HA -0.097 4.242 4.340 -0.000 0.000 0.210 35 L C 2.314 179.196 176.870 0.019 0.000 1.076 35 L CA 0.920 55.772 54.840 0.019 0.000 0.749 35 L CB -0.473 41.597 42.059 0.018 0.000 0.893 35 L HN 0.246 nan 8.230 nan 0.000 0.432 36 I N -0.749 119.829 120.570 0.013 0.000 2.584 36 I HA -0.147 4.022 4.170 -0.000 0.000 0.255 36 I C 2.211 178.332 176.117 0.006 0.000 1.145 36 I CA 1.363 62.668 61.300 0.008 0.000 1.462 36 I CB -0.640 37.354 38.000 -0.010 0.000 1.102 36 I HN 0.200 nan 8.210 nan 0.000 0.433 37 L N -0.522 120.703 121.223 0.004 0.000 2.298 37 L HA 0.016 4.356 4.340 -0.000 0.000 0.209 37 L C 1.677 178.548 176.870 0.002 0.000 1.084 37 L CA 0.711 55.551 54.840 0.000 0.000 0.816 37 L CB -0.057 42.000 42.059 -0.004 0.000 0.967 37 L HN 0.121 nan 8.230 nan 0.000 0.460 38 D N -1.550 118.853 120.400 0.004 0.000 2.716 38 D HA 0.005 4.645 4.640 -0.000 0.000 0.273 38 D C 2.017 178.320 176.300 0.005 0.000 1.024 38 D CA 1.020 55.021 54.000 0.003 0.000 0.944 38 D CB 0.209 41.010 40.800 0.001 0.000 1.186 38 D HN 0.052 nan 8.370 nan 0.000 0.485 39 T N 0.872 115.432 114.554 0.010 0.000 2.894 39 T HA 0.119 4.469 4.350 -0.000 0.000 0.258 39 T C 0.656 175.371 174.700 0.024 0.000 1.043 39 T CA 0.585 62.693 62.100 0.013 0.000 1.141 39 T CB 0.399 69.275 68.868 0.013 0.000 0.873 39 T HN -0.110 nan 8.240 nan 0.000 0.449 40 L N -0.384 120.857 121.223 0.030 0.000 2.327 40 L HA 0.592 4.932 4.340 -0.000 0.000 0.258 40 L C -0.231 176.664 176.870 0.042 0.000 1.024 40 L CA -0.646 54.222 54.840 0.046 0.000 0.825 40 L CB 2.051 44.146 42.059 0.060 0.000 1.386 40 L HN -0.139 nan 8.230 nan 0.000 0.417 41 S N 1.198 116.930 115.700 0.054 0.000 2.520 41 S HA 0.518 4.987 4.470 -0.000 0.000 0.324 41 S C -0.924 173.722 174.600 0.077 0.000 1.069 41 S CA -0.445 57.786 58.200 0.050 0.000 1.121 41 S CB 0.142 63.365 63.200 0.038 0.000 0.971 41 S HN 0.485 nan 8.310 nan 0.000 0.463 42 L N 5.461 126.727 121.223 0.072 0.000 2.334 42 L HA 0.475 4.815 4.340 -0.000 0.000 0.286 42 L C 0.218 177.152 176.870 0.106 0.000 1.108 42 L CA 0.486 55.388 54.840 0.104 0.000 0.875 42 L CB 0.374 42.479 42.059 0.077 0.000 1.246 42 L HN 0.570 nan 8.230 nan 0.000 0.439 43 D N 3.533 124.015 120.400 0.138 0.000 2.389 43 D HA 0.053 4.693 4.640 -0.000 0.000 0.206 43 D C -0.849 175.574 176.300 0.205 0.000 1.055 43 D CA 0.754 54.830 54.000 0.128 0.000 0.856 43 D CB 0.330 41.188 40.800 0.098 0.000 0.957 43 D HN 0.445 nan 8.370 nan 0.000 0.509 44 Y N 0.358 120.712 120.300 0.090 0.000 2.399 44 Y HA 0.368 4.918 4.550 -0.000 0.000 0.327 44 Y C -1.685 174.343 175.900 0.213 0.000 1.111 44 Y CA -0.792 57.372 58.100 0.106 0.000 1.047 44 Y CB 1.289 39.776 38.460 0.045 0.000 1.259 44 Y HN -0.131 nan 8.280 nan 0.000 0.434 45 H N 5.315 124.170 119.070 -0.358 0.000 3.298 45 H HA 0.209 4.765 4.556 -0.000 0.000 0.328 45 H C -0.210 174.949 175.328 -0.281 0.000 1.278 45 H CA -0.287 55.659 56.048 -0.171 0.000 1.609 45 H CB 1.157 30.846 29.762 -0.122 0.000 2.082 45 H HN 0.981 nan 8.280 nan 0.000 0.465 46 E N 1.494 121.624 120.200 -0.116 0.000 2.209 46 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 46 E C 1.185 177.725 176.600 -0.099 0.000 0.993 46 E CA 1.929 58.215 56.400 -0.189 0.000 0.819 46 E CB 0.501 30.087 29.700 -0.190 0.000 0.745 46 E HN 0.568 nan 8.360 nan 0.000 0.477 47 T N 0.799 115.370 114.554 0.028 0.000 2.821 47 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 47 T C 1.962 176.617 174.700 -0.075 0.000 1.046 47 T CA 1.381 63.472 62.100 -0.016 0.000 1.139 47 T CB -0.078 68.847 68.868 0.096 0.000 0.871 47 T HN 0.365 nan 8.240 nan 0.000 0.454 48 I N -1.642 118.855 120.570 -0.122 0.000 4.439 48 I HA 0.406 4.576 4.170 -0.000 0.000 0.331 48 I C 0.569 176.615 176.117 -0.119 0.000 1.345 48 I CA -0.724 60.479 61.300 -0.163 0.000 1.193 48 I CB -0.095 37.741 38.000 -0.273 0.000 1.221 48 I HN 0.071 nan 8.210 nan 0.000 0.429 49 M N 1.032 120.570 119.600 -0.103 0.000 2.248 49 M HA 0.524 5.004 4.480 -0.000 0.000 0.337 49 M C 1.196 177.459 176.300 -0.062 0.000 1.121 49 M CA 0.669 55.919 55.300 -0.084 0.000 1.155 49 M CB 1.151 33.683 32.600 -0.113 0.000 1.514 49 M HN 0.078 nan 8.290 nan 0.000 0.452 50 A N 3.029 125.825 122.820 -0.040 0.000 1.898 50 A HA 0.284 4.604 4.320 -0.000 0.000 0.216 50 A C 1.333 178.907 177.584 -0.017 0.000 1.181 50 A CA 1.229 53.250 52.037 -0.026 0.000 0.620 50 A CB -0.822 18.168 19.000 -0.017 0.000 0.819 50 A HN 1.022 nan 8.150 nan 0.000 0.442 51 A N -0.754 122.062 122.820 -0.007 0.000 2.386 51 A HA 0.611 4.931 4.320 -0.000 0.000 0.248 51 A C 0.318 177.906 177.584 0.007 0.000 1.082 51 A CA 0.320 52.364 52.037 0.010 0.000 0.789 51 A CB 0.034 19.054 19.000 0.032 0.000 1.025 51 A HN 1.495 nan 8.150 nan 0.000 0.490 52 A N 0.322 123.154 122.820 0.019 0.000 2.485 52 A HA 0.898 5.218 4.320 -0.000 0.000 0.292 52 A C 0.816 178.426 177.584 0.043 0.000 1.147 52 A CA 0.255 52.307 52.037 0.024 0.000 0.750 52 A CB 0.522 19.528 19.000 0.011 0.000 1.331 52 A HN 2.845 nan 8.150 nan 0.000 0.419 53 G N 0.485 109.316 108.800 0.051 0.000 2.574 53 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.286 53 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.286 53 G C 0.471 175.410 174.900 0.064 0.000 1.212 53 G CA 0.880 46.012 45.100 0.053 0.000 0.979 53 G HN 0.787 nan 8.290 nan 0.000 0.557 54 D N 0.654 121.085 120.400 0.050 0.000 2.149 54 D HA 0.006 4.645 4.640 -0.000 0.000 0.198 54 D C 2.780 179.111 176.300 0.052 0.000 0.990 54 D CA 2.226 56.255 54.000 0.049 0.000 0.839 54 D CB -0.734 40.088 40.800 0.036 0.000 0.948 54 D HN 0.808 nan 8.370 nan 0.000 0.460 55 A N 0.989 123.838 122.820 0.049 0.000 1.933 55 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 55 A C 2.324 179.953 177.584 0.076 0.000 1.175 55 A CA 2.066 54.133 52.037 0.049 0.000 0.628 55 A CB -0.547 18.475 19.000 0.037 0.000 0.814 55 A HN 0.245 nan 8.150 nan 0.000 0.444 56 A N -0.355 122.526 122.820 0.102 0.000 1.898 56 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 56 A C 1.936 179.666 177.584 0.243 0.000 1.181 56 A CA 1.462 53.612 52.037 0.189 0.000 0.620 56 A CB -0.472 18.635 19.000 0.179 0.000 0.819 56 A HN 0.597 nan 8.150 nan 0.000 0.442 57 E N -0.245 120.040 120.200 0.143 0.000 2.110 57 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 57 E C 2.296 178.904 176.600 0.013 0.000 0.988 57 E CA 0.941 57.378 56.400 0.060 0.000 0.804 57 E CB -0.251 29.479 29.700 0.050 0.000 0.745 57 E HN 0.615 nan 8.360 nan 0.000 0.458 58 A N 1.433 124.273 122.820 0.035 0.000 1.930 58 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 58 A C 2.379 179.973 177.584 0.016 0.000 1.175 58 A CA 1.556 53.603 52.037 0.016 0.000 0.627 58 A CB -0.476 18.538 19.000 0.024 0.000 0.815 58 A HN 0.288 nan 8.150 nan 0.000 0.443 59 A N -0.436 122.420 122.820 0.061 0.000 1.902 59 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 59 A C 2.129 179.736 177.584 0.039 0.000 1.181 59 A CA 1.743 53.830 52.037 0.084 0.000 0.623 59 A CB -0.587 18.508 19.000 0.158 0.000 0.818 59 A HN 0.685 nan 8.150 nan 0.000 0.443 60 L N 0.488 121.688 121.223 -0.038 0.000 2.056 60 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 60 L C 2.457 179.172 176.870 -0.259 0.000 1.078 60 L CA 2.717 57.362 54.840 -0.326 0.000 0.749 60 L CB -0.657 40.943 42.059 -0.764 0.000 0.901 60 L HN 0.637 nan 8.230 nan 0.000 0.433 61 E N -0.401 119.695 120.200 -0.172 0.000 2.038 61 E HA -0.360 3.990 4.350 -0.000 0.000 0.195 61 E C 2.050 178.588 176.600 -0.104 0.000 1.000 61 E CA 2.007 58.327 56.400 -0.134 0.000 0.803 61 E CB -0.551 29.101 29.700 -0.082 0.000 0.750 61 E HN 0.782 nan 8.360 nan 0.000 0.448 62 Q N 0.225 119.986 119.800 -0.065 0.000 2.135 62 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 62 Q C 2.095 178.067 176.000 -0.047 0.000 0.981 62 Q CA 1.703 57.486 55.803 -0.033 0.000 0.856 62 Q CB -0.170 28.566 28.738 -0.004 0.000 0.902 62 Q HN 0.395 nan 8.270 nan 0.000 0.425 63 A N 0.373 123.135 122.820 -0.097 0.000 1.897 63 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 63 A C 2.156 179.575 177.584 -0.276 0.000 1.181 63 A CA 1.478 53.435 52.037 -0.133 0.000 0.620 63 A CB -0.791 18.121 19.000 -0.147 0.000 0.821 63 A HN 0.425 nan 8.150 nan 0.000 0.443 64 V N -2.135 117.529 119.914 -0.418 0.000 2.548 64 V HA -0.088 4.031 4.120 -0.000 0.000 0.249 64 V C 1.278 177.305 176.094 -0.110 0.000 1.055 64 V CA 2.076 64.019 62.300 -0.596 0.000 1.065 64 V CB -0.895 30.631 31.823 -0.496 0.000 0.681 64 V HN 0.433 nan 8.190 nan 0.000 0.462 65 N N 1.001 119.665 118.700 -0.060 0.000 2.322 65 N HA 0.138 4.878 4.740 -0.000 0.000 0.194 65 N C 0.794 176.336 175.510 0.053 0.000 1.126 65 N CA 0.704 53.765 53.050 0.017 0.000 0.845 65 N CB 0.333 38.816 38.487 -0.007 0.000 0.976 65 N HN 0.600 nan 8.380 nan 0.000 0.475 66 S N 1.865 117.614 115.700 0.082 0.000 2.549 66 S HA 0.157 4.627 4.470 -0.000 0.000 0.283 66 S C -1.265 173.402 174.600 0.112 0.000 1.320 66 S CA -1.064 57.209 58.200 0.121 0.000 1.058 66 S CB 1.065 64.369 63.200 0.173 0.000 0.882 66 S HN 0.046 nan 8.310 nan 0.000 0.498 67 P HA -0.048 nan 4.420 nan 0.000 0.226 67 P C 0.760 178.001 177.300 -0.099 0.000 1.153 67 P CA 1.017 64.079 63.100 -0.063 0.000 0.777 67 P CB -0.131 31.478 31.700 -0.152 0.000 0.794 68 H N -0.520 118.588 119.070 0.063 0.000 2.524 68 H HA 0.174 4.730 4.556 -0.000 0.000 0.282 68 H C 1.284 176.663 175.328 0.085 0.000 1.016 68 H CA 1.147 57.233 56.048 0.064 0.000 1.270 68 H CB -0.226 29.573 29.762 0.061 0.000 1.394 68 H HN 0.176 nan 8.280 nan 0.000 0.568 69 G N 1.044 109.975 108.800 0.219 0.000 2.712 69 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 69 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 69 G C -0.732 174.340 174.900 0.286 0.000 1.321 69 G CA -0.253 44.962 45.100 0.193 0.000 0.813 69 G HN 0.417 nan 8.290 nan 0.000 0.599 70 F N -1.174 118.820 119.950 0.072 0.000 2.626 70 F HA 0.868 5.395 4.527 -0.000 0.000 0.311 70 F C -0.465 175.368 175.800 0.056 0.000 1.088 70 F CA -2.113 55.928 58.000 0.067 0.000 0.949 70 F CB 1.209 40.240 39.000 0.053 0.000 1.322 70 F HN 0.553 nan 8.300 nan 0.000 0.461 71 I N 2.511 123.144 120.570 0.105 0.000 2.359 71 I HA 0.631 4.801 4.170 -0.000 0.000 0.294 71 I C -0.119 176.085 176.117 0.145 0.000 0.987 71 I CA -1.015 60.277 61.300 -0.013 0.000 1.225 71 I CB 1.664 39.684 38.000 0.033 0.000 1.366 71 I HN 0.915 nan 8.210 nan 0.000 0.466 72 A N 6.702 129.544 122.820 0.037 0.000 2.274 72 A HA 0.698 5.018 4.320 -0.000 0.000 0.309 72 A C -0.553 177.010 177.584 -0.036 0.000 1.226 72 A CA -0.439 51.669 52.037 0.118 0.000 0.853 72 A CB 0.802 19.880 19.000 0.129 0.000 1.146 72 A HN 0.467 nan 8.150 nan 0.000 0.518 73 V N 3.554 123.408 119.914 -0.099 0.000 2.417 73 V HA 0.448 4.567 4.120 -0.000 0.000 0.291 73 V C -0.394 175.404 176.094 -0.494 0.000 1.024 73 V CA -0.443 61.689 62.300 -0.281 0.000 0.861 73 V CB 1.449 33.089 31.823 -0.306 0.000 0.985 73 V HN 0.624 nan 8.190 nan 0.000 0.436 74 V N 4.391 124.084 119.914 -0.367 0.000 2.444 74 V HA 0.469 4.588 4.120 -0.000 0.000 0.294 74 V C -0.166 175.764 176.094 -0.273 0.000 1.022 74 V CA -0.600 61.513 62.300 -0.311 0.000 0.850 74 V CB 1.758 33.493 31.823 -0.147 0.000 0.992 74 V HN 0.967 nan 8.190 nan 0.000 0.426 75 E N 3.572 123.588 120.200 -0.306 0.000 2.166 75 E HA 0.661 5.011 4.350 -0.000 0.000 0.275 75 E C 0.019 176.602 176.600 -0.028 0.000 0.941 75 E CA 0.211 56.540 56.400 -0.119 0.000 0.784 75 E CB 1.735 31.398 29.700 -0.060 0.000 1.115 75 E HN 1.152 nan 8.360 nan 0.000 0.399 76 G N 2.064 110.870 108.800 0.010 0.000 2.650 76 G HA2 0.056 4.016 3.960 -0.000 0.000 0.686 76 G HA3 0.056 4.016 3.960 -0.000 0.000 0.686 76 G C 0.033 174.950 174.900 0.028 0.000 1.205 76 G CA -0.651 44.474 45.100 0.042 0.000 0.781 76 G HN 0.764 nan 8.290 nan 0.000 0.648 77 G N -0.806 108.019 108.800 0.041 0.000 2.572 77 G HA2 0.596 4.556 3.960 -0.000 0.000 0.261 77 G HA3 0.596 4.556 3.960 -0.000 0.000 0.261 77 G C 0.282 175.210 174.900 0.046 0.000 1.197 77 G CA -0.683 44.442 45.100 0.042 0.000 0.870 77 G HN 0.968 nan 8.290 nan 0.000 0.548 78 I N 2.175 122.775 120.570 0.049 0.000 2.312 78 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 78 I C -2.066 174.091 176.117 0.066 0.000 1.008 78 I CA -2.054 59.281 61.300 0.059 0.000 1.226 78 I CB 2.240 40.275 38.000 0.057 0.000 1.371 78 I HN 0.206 nan 8.210 nan 0.000 0.468 79 P HA 0.111 nan 4.420 nan 0.000 0.276 79 P C 0.588 177.954 177.300 0.110 0.000 1.253 79 P CA -0.196 62.962 63.100 0.097 0.000 0.766 79 P CB 0.786 32.570 31.700 0.140 0.000 0.845 80 T N -0.533 114.080 114.554 0.099 0.000 3.001 80 T HA 0.359 4.709 4.350 -0.000 0.000 0.251 80 T C 0.845 175.605 174.700 0.100 0.000 1.040 80 T CA -0.114 62.040 62.100 0.089 0.000 0.985 80 T CB -0.088 68.821 68.868 0.067 0.000 1.011 80 T HN 0.351 nan 8.240 nan 0.000 0.509 81 A N 1.137 124.046 122.820 0.148 0.000 2.466 81 A HA 0.632 4.952 4.320 -0.000 0.000 0.238 81 A C 1.430 179.110 177.584 0.160 0.000 1.074 81 A CA 0.087 52.228 52.037 0.174 0.000 0.774 81 A CB -1.000 18.146 19.000 0.244 0.000 1.015 81 A HN 1.755 nan 8.150 nan 0.000 0.498 82 A N 1.455 124.331 122.820 0.093 0.000 2.687 82 A HA -0.176 4.144 4.320 -0.000 0.000 0.299 82 A C 0.767 178.334 177.584 -0.028 0.000 1.497 82 A CA 1.439 53.478 52.037 0.004 0.000 0.751 82 A CB -2.424 16.526 19.000 -0.085 0.000 1.048 82 A HN 2.373 nan 8.150 nan 0.000 0.464 83 N N -2.631 116.072 118.700 0.006 0.000 2.721 83 N HA -0.076 4.663 4.740 -0.000 0.000 0.249 83 N C 1.501 177.018 175.510 0.011 0.000 1.072 83 N CA 2.774 55.827 53.050 0.006 0.000 0.710 83 N CB -1.263 37.219 38.487 -0.008 0.000 0.993 83 N HN 2.447 nan 8.380 nan 0.000 0.547 84 G N -1.505 107.316 108.800 0.034 0.000 2.159 84 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.256 84 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.256 84 G C 1.076 175.990 174.900 0.023 0.000 0.977 84 G CA 0.324 45.456 45.100 0.053 0.000 0.652 84 G HN 0.437 nan 8.290 nan 0.000 0.531 85 I N -0.122 120.406 120.570 -0.069 0.000 2.300 85 I HA -0.138 4.032 4.170 -0.000 0.000 0.252 85 I C 2.306 178.320 176.117 -0.173 0.000 1.119 85 I CA 1.641 62.836 61.300 -0.175 0.000 1.384 85 I CB -0.321 37.498 38.000 -0.302 0.000 1.062 85 I HN 0.412 nan 8.210 nan 0.000 0.426 86 Y N -0.146 120.161 120.300 0.012 0.000 2.561 86 Y HA 0.246 4.796 4.550 -0.000 0.000 0.291 86 Y C 1.453 177.363 175.900 0.017 0.000 1.141 86 Y CA 0.402 58.508 58.100 0.010 0.000 1.303 86 Y CB -0.312 38.151 38.460 0.006 0.000 1.015 86 Y HN 0.077 nan 8.280 nan 0.000 0.547 87 G N 0.313 109.196 108.800 0.139 0.000 2.744 87 G HA2 0.585 4.544 3.960 -0.000 0.000 0.286 87 G HA3 0.585 4.544 3.960 -0.000 0.000 0.286 87 G C -1.115 173.832 174.900 0.078 0.000 1.497 87 G CA -0.812 44.351 45.100 0.105 0.000 1.070 87 G HN -0.059 nan 8.290 nan 0.000 0.539 88 K N 1.011 121.451 120.400 0.067 0.000 2.426 88 K HA 0.720 5.040 4.320 -0.000 0.000 0.251 88 K C -1.227 175.419 176.600 0.077 0.000 0.941 88 K CA -0.916 55.410 56.287 0.064 0.000 0.808 88 K CB 3.386 35.903 32.500 0.028 0.000 1.265 88 K HN 0.278 nan 8.250 nan 0.000 0.432 89 V N 1.260 121.236 119.914 0.103 0.000 2.638 89 V HA 0.436 4.556 4.120 -0.000 0.000 0.306 89 V C 0.159 176.342 176.094 0.148 0.000 1.052 89 V CA -0.622 61.749 62.300 0.118 0.000 0.885 89 V CB 1.285 33.193 31.823 0.141 0.000 0.999 89 V HN 1.030 nan 8.190 nan 0.000 0.424 90 A N 4.165 127.056 122.820 0.118 0.000 2.799 90 A HA -0.285 4.034 4.320 -0.000 0.000 0.287 90 A C 1.116 178.715 177.584 0.024 0.000 1.484 90 A CA 1.393 53.504 52.037 0.123 0.000 0.813 90 A CB -2.221 16.910 19.000 0.218 0.000 1.009 90 A HN 1.619 nan 8.150 nan 0.000 0.545 91 N N -1.778 116.898 118.700 -0.040 0.000 2.714 91 N HA -0.217 4.522 4.740 -0.000 0.000 0.250 91 N C -0.325 174.996 175.510 -0.316 0.000 1.117 91 N CA 1.134 54.094 53.050 -0.151 0.000 0.719 91 N CB -0.809 37.572 38.487 -0.177 0.000 1.081 91 N HN 0.877 nan 8.380 nan 0.000 0.557 92 H N 0.382 119.460 119.070 0.014 0.000 2.466 92 H HA 0.183 4.738 4.556 -0.000 0.000 0.338 92 H C 0.401 175.740 175.328 0.018 0.000 1.091 92 H CA 0.059 56.114 56.048 0.012 0.000 1.207 92 H CB 1.570 31.337 29.762 0.009 0.000 1.466 92 H HN 0.196 nan 8.280 nan 0.000 0.493 93 T N -0.081 114.544 114.554 0.120 0.000 2.932 93 T HA 0.026 4.375 4.350 -0.000 0.000 0.312 93 T C 1.696 176.455 174.700 0.099 0.000 1.071 93 T CA -0.493 61.659 62.100 0.085 0.000 1.128 93 T CB 0.761 69.665 68.868 0.060 0.000 0.984 93 T HN 0.543 nan 8.240 nan 0.000 0.549 94 M N 1.395 121.048 119.600 0.088 0.000 2.149 94 M HA -0.027 4.452 4.480 -0.000 0.000 0.261 94 M C 2.066 178.406 176.300 0.068 0.000 1.064 94 M CA 1.210 56.559 55.300 0.081 0.000 1.102 94 M CB -0.618 32.032 32.600 0.084 0.000 1.369 94 M HN 0.668 nan 8.290 nan 0.000 0.408 95 L N 0.825 122.091 121.223 0.071 0.000 2.012 95 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 95 L C 1.852 178.760 176.870 0.064 0.000 1.073 95 L CA 2.338 57.220 54.840 0.071 0.000 0.748 95 L CB -0.798 41.306 42.059 0.077 0.000 0.891 95 L HN 0.278 nan 8.230 nan 0.000 0.431 96 D N -0.757 119.682 120.400 0.065 0.000 2.084 96 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 96 D C 2.137 178.451 176.300 0.025 0.000 0.990 96 D CA 2.008 56.042 54.000 0.057 0.000 0.826 96 D CB -0.183 40.666 40.800 0.082 0.000 0.971 96 D HN 0.480 nan 8.370 nan 0.000 0.453 97 I N -0.061 120.523 120.570 0.023 0.000 2.127 97 I HA -0.330 3.840 4.170 -0.000 0.000 0.241 97 I C 2.501 178.609 176.117 -0.015 0.000 1.075 97 I CA 0.870 62.157 61.300 -0.022 0.000 1.334 97 I CB -0.290 37.706 38.000 -0.007 0.000 1.040 97 I HN 0.253 nan 8.210 nan 0.000 0.405 98 C N -0.101 119.205 119.300 0.010 0.000 2.440 98 C HA -0.098 4.362 4.460 -0.000 0.000 0.278 98 C C 3.149 178.140 174.990 0.001 0.000 1.295 98 C CA 0.973 59.995 59.018 0.008 0.000 1.738 98 C CB -0.935 26.814 27.740 0.015 0.000 1.987 98 C HN 0.482 nan 8.230 nan 0.000 0.492 99 S N 0.343 116.048 115.700 0.009 0.000 2.399 99 S HA -0.139 4.330 4.470 -0.000 0.000 0.231 99 S C 1.981 176.576 174.600 -0.007 0.000 1.022 99 S CA 1.236 59.435 58.200 -0.002 0.000 0.983 99 S CB -0.234 62.987 63.200 0.036 0.000 0.803 99 S HN 0.645 nan 8.310 nan 0.000 0.480 100 R N 0.138 120.635 120.500 -0.006 0.000 2.080 100 R HA 0.230 4.570 4.340 -0.000 0.000 0.222 100 R C 2.067 178.370 176.300 0.005 0.000 1.107 100 R CA 0.879 56.972 56.100 -0.011 0.000 0.980 100 R CB -0.208 30.069 30.300 -0.037 0.000 0.879 100 R HN 0.377 nan 8.270 nan 0.000 0.439 101 I N 0.595 121.171 120.570 0.010 0.000 2.429 101 I HA -0.162 4.008 4.170 -0.000 0.000 0.247 101 I C 2.089 178.294 176.117 0.146 0.000 1.099 101 I CA 0.833 62.173 61.300 0.066 0.000 1.422 101 I CB -0.072 37.935 38.000 0.013 0.000 1.112 101 I HN 0.073 nan 8.210 nan 0.000 0.430 102 L N 0.895 122.160 121.223 0.069 0.000 2.083 102 L HA -0.113 4.226 4.340 -0.000 0.000 0.209 102 L C -0.429 176.435 176.870 -0.011 0.000 1.083 102 L CA 1.328 56.191 54.840 0.037 0.000 0.752 102 L CB -1.979 40.076 42.059 -0.007 0.000 0.899 102 L HN 0.184 nan 8.230 nan 0.000 0.433 103 P HA -0.148 nan 4.420 nan 0.000 0.225 103 P C 1.097 178.379 177.300 -0.031 0.000 1.148 103 P CA 1.236 64.314 63.100 -0.037 0.000 0.779 103 P CB 0.004 31.684 31.700 -0.033 0.000 0.780 104 K N -0.995 119.416 120.400 0.018 0.000 2.400 104 K HA 0.211 4.531 4.320 -0.000 0.000 0.194 104 K C 0.898 177.385 176.600 -0.187 0.000 1.033 104 K CA -0.170 56.139 56.287 0.036 0.000 1.021 104 K CB 0.065 32.695 32.500 0.217 0.000 0.808 104 K HN 0.075 nan 8.250 nan 0.000 0.505 105 A N 1.223 123.796 122.820 -0.413 0.000 2.407 105 A HA 0.033 4.353 4.320 -0.000 0.000 0.248 105 A C 0.947 178.241 177.584 -0.482 0.000 1.082 105 A CA -0.336 51.148 52.037 -0.923 0.000 0.785 105 A CB 0.516 19.103 19.000 -0.687 0.000 1.020 105 A HN 0.072 nan 8.150 nan 0.000 0.489 106 Q N 0.057 119.583 119.800 -0.456 0.000 2.167 106 Q HA 0.079 4.419 4.340 -0.000 0.000 0.202 106 Q C 0.587 176.489 176.000 -0.162 0.000 0.970 106 Q CA 1.601 57.294 55.803 -0.184 0.000 0.855 106 Q CB -0.313 28.394 28.738 -0.051 0.000 0.911 106 Q HN 0.917 nan 8.270 nan 0.000 0.438 107 A N -0.425 122.228 122.820 -0.278 0.000 2.574 107 A HA 0.595 4.915 4.320 -0.000 0.000 0.297 107 A C -1.256 176.152 177.584 -0.292 0.000 1.062 107 A CA -0.611 51.222 52.037 -0.341 0.000 0.686 107 A CB 1.791 20.361 19.000 -0.717 0.000 1.285 107 A HN -0.066 nan 8.150 nan 0.000 0.403 108 V N 2.398 122.176 119.914 -0.226 0.000 2.540 108 V HA 0.510 4.630 4.120 -0.000 0.000 0.302 108 V C -0.540 175.465 176.094 -0.148 0.000 1.035 108 V CA -0.227 61.976 62.300 -0.162 0.000 0.873 108 V CB 1.476 33.227 31.823 -0.118 0.000 0.992 108 V HN 0.702 nan 8.190 nan 0.000 0.428 109 I N 3.804 124.298 120.570 -0.127 0.000 2.355 109 I HA 0.620 4.790 4.170 -0.000 0.000 0.288 109 I C 0.498 176.570 176.117 -0.076 0.000 0.999 109 I CA -0.577 60.669 61.300 -0.091 0.000 1.163 109 I CB 1.782 39.737 38.000 -0.075 0.000 1.316 109 I HN 0.683 nan 8.210 nan 0.000 0.454 110 A N 6.631 129.411 122.820 -0.067 0.000 2.350 110 A HA 0.326 4.646 4.320 -0.000 0.000 0.293 110 A C -1.117 176.455 177.584 -0.020 0.000 1.231 110 A CA 0.004 51.995 52.037 -0.076 0.000 0.883 110 A CB -0.105 18.823 19.000 -0.120 0.000 1.133 110 A HN 0.605 nan 8.150 nan 0.000 0.533 111 Y N 2.574 122.785 120.300 -0.149 0.000 2.356 111 Y HA 0.509 5.058 4.550 -0.000 0.000 0.334 111 Y C 0.464 176.328 175.900 -0.059 0.000 0.958 111 Y CA 0.263 58.307 58.100 -0.092 0.000 1.196 111 Y CB 0.925 39.337 38.460 -0.080 0.000 1.137 111 Y HN 1.555 nan 8.280 nan 0.000 0.485 112 G N 3.134 111.659 108.800 -0.458 0.000 2.675 112 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 112 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 112 G C 0.458 175.232 174.900 -0.210 0.000 1.215 112 G CA -0.384 44.506 45.100 -0.350 0.000 0.777 112 G HN 0.649 nan 8.290 nan 0.000 0.638 113 T N 0.351 114.844 114.554 -0.102 0.000 2.737 113 T HA -0.250 4.100 4.350 -0.000 0.000 0.269 113 T C 2.618 177.352 174.700 0.056 0.000 1.040 113 T CA 2.509 64.603 62.100 -0.011 0.000 1.142 113 T CB -0.403 68.634 68.868 0.282 0.000 0.861 113 T HN 0.767 nan 8.240 nan 0.000 0.456 114 C N 1.574 120.930 119.300 0.094 0.000 2.436 114 C HA 0.040 4.500 4.460 -0.000 0.000 0.277 114 C C 3.228 178.229 174.990 0.018 0.000 1.241 114 C CA 0.381 59.454 59.018 0.093 0.000 1.721 114 C CB -1.485 26.306 27.740 0.085 0.000 2.043 114 C HN 0.659 nan 8.230 nan 0.000 0.472 115 A N 1.084 123.880 122.820 -0.040 0.000 1.933 115 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 115 A C 2.264 179.771 177.584 -0.129 0.000 1.175 115 A CA 2.697 54.692 52.037 -0.070 0.000 0.628 115 A CB -1.075 17.873 19.000 -0.085 0.000 0.814 115 A HN 0.734 nan 8.150 nan 0.000 0.444 116 T N -4.075 110.312 114.554 -0.278 0.000 2.809 116 T HA 0.039 4.389 4.350 -0.000 0.000 0.260 116 T C 1.050 175.555 174.700 -0.325 0.000 1.039 116 T CA 1.352 63.140 62.100 -0.520 0.000 1.141 116 T CB -0.308 67.860 68.868 -1.167 0.000 0.869 116 T HN 0.268 nan 8.240 nan 0.000 0.437 117 F N 0.588 120.564 119.950 0.043 0.000 2.798 117 F HA 0.629 5.156 4.527 -0.000 0.000 0.328 117 F C 1.877 177.723 175.800 0.076 0.000 1.098 117 F CA -0.765 57.269 58.000 0.058 0.000 1.172 117 F CB 0.515 39.561 39.000 0.077 0.000 1.072 117 F HN 0.483 nan 8.300 nan 0.000 0.555 118 G N -0.173 108.749 108.800 0.203 0.000 2.424 118 G HA2 0.091 4.051 3.960 -0.000 0.000 0.207 118 G HA3 0.091 4.051 3.960 -0.000 0.000 0.207 118 G C 1.044 176.037 174.900 0.155 0.000 1.061 118 G CA 0.116 45.306 45.100 0.150 0.000 0.657 118 G HN 1.074 nan 8.290 nan 0.000 0.508 119 G N -1.076 107.880 108.800 0.260 0.000 2.569 119 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.259 119 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.259 119 G C 1.312 176.299 174.900 0.145 0.000 1.263 119 G CA 1.958 47.264 45.100 0.343 0.000 0.928 119 G HN 1.720 nan 8.290 nan 0.000 0.572 120 V N 1.650 121.518 119.914 -0.077 0.000 2.343 120 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 120 V C 2.960 178.764 176.094 -0.484 0.000 1.051 120 V CA 3.237 65.041 62.300 -0.828 0.000 1.036 120 V CB -0.483 30.818 31.823 -0.869 0.000 0.654 120 V HN 0.886 nan 8.190 nan 0.000 0.451 121 Q N 0.211 119.871 119.800 -0.235 0.000 2.436 121 Q HA 0.039 4.379 4.340 -0.000 0.000 0.209 121 Q C 1.814 177.737 176.000 -0.129 0.000 0.965 121 Q CA 1.527 57.224 55.803 -0.176 0.000 0.910 121 Q CB -0.511 28.160 28.738 -0.112 0.000 0.980 121 Q HN 0.635 nan 8.270 nan 0.000 0.491 122 A N 0.884 123.655 122.820 -0.081 0.000 2.218 122 A HA 0.483 4.803 4.320 -0.000 0.000 0.209 122 A C 1.201 178.764 177.584 -0.036 0.000 1.168 122 A CA 0.341 52.361 52.037 -0.028 0.000 0.804 122 A CB -0.214 18.811 19.000 0.041 0.000 0.834 122 A HN 0.442 nan 8.150 nan 0.000 0.482 123 A N 0.642 123.405 122.820 -0.095 0.000 2.483 123 A HA 0.365 4.685 4.320 -0.000 0.000 0.238 123 A C 0.352 177.892 177.584 -0.074 0.000 1.070 123 A CA -0.272 51.721 52.037 -0.073 0.000 0.770 123 A CB -0.014 18.886 19.000 -0.166 0.000 1.008 123 A HN 0.479 nan 8.150 nan 0.000 0.497 124 K N 1.847 122.220 120.400 -0.045 0.000 2.550 124 K HA 0.082 4.402 4.320 -0.000 0.000 0.280 124 K C -1.614 174.948 176.600 -0.063 0.000 0.987 124 K CA -0.259 56.000 56.287 -0.046 0.000 1.048 124 K CB 0.350 32.831 32.500 -0.032 0.000 0.879 124 K HN 0.556 nan 8.250 nan 0.000 0.491 125 P HA 0.010 nan 4.420 nan 0.000 0.254 125 P C -0.900 176.364 177.300 -0.061 0.000 1.494 125 P CA -0.058 63.011 63.100 -0.051 0.000 0.961 125 P CB -0.153 31.519 31.700 -0.046 0.000 1.493 126 N N 1.525 120.178 118.700 -0.077 0.000 2.667 126 N HA -0.118 4.622 4.740 -0.000 0.000 0.263 126 N C -1.397 174.047 175.510 -0.110 0.000 1.038 126 N CA -0.300 52.699 53.050 -0.085 0.000 0.749 126 N CB 0.033 38.491 38.487 -0.049 0.000 0.892 126 N HN 0.164 nan 8.380 nan 0.000 0.546 127 P HA -0.137 nan 4.420 nan 0.000 0.220 127 P C 1.130 178.224 177.300 -0.344 0.000 1.148 127 P CA 1.558 64.531 63.100 -0.211 0.000 0.803 127 P CB -0.076 31.480 31.700 -0.239 0.000 0.782 128 T N -5.403 108.933 114.554 -0.363 0.000 3.122 128 T HA 0.378 4.728 4.350 -0.000 0.000 0.250 128 T C 1.374 176.036 174.700 -0.063 0.000 1.067 128 T CA 0.296 62.155 62.100 -0.401 0.000 0.966 128 T CB -1.032 67.607 68.868 -0.381 0.000 1.002 128 T HN 0.213 nan 8.240 nan 0.000 0.542 129 G N 1.766 110.538 108.800 -0.047 0.000 2.283 129 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.280 129 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.280 129 G C 0.386 175.301 174.900 0.025 0.000 1.029 129 G CA -0.026 45.080 45.100 0.010 0.000 0.840 129 G HN 1.316 nan 8.290 nan 0.000 0.505 130 A N -0.536 122.289 122.820 0.009 0.000 2.584 130 A HA 0.463 4.783 4.320 -0.000 0.000 0.239 130 A C 0.741 178.349 177.584 0.040 0.000 1.043 130 A CA 1.113 53.164 52.037 0.023 0.000 0.756 130 A CB 0.220 19.221 19.000 0.002 0.000 0.963 130 A HN 0.626 nan 8.150 nan 0.000 0.511 131 K N 1.671 122.104 120.400 0.054 0.000 2.469 131 K HA 0.538 4.858 4.320 -0.000 0.000 0.254 131 K C 0.456 177.098 176.600 0.071 0.000 0.939 131 K CA -0.369 55.958 56.287 0.068 0.000 0.812 131 K CB 2.177 34.718 32.500 0.068 0.000 1.301 131 K HN 0.834 nan 8.250 nan 0.000 0.433 132 G N 0.276 109.130 108.800 0.089 0.000 2.636 132 G HA2 0.103 4.062 3.960 -0.000 0.000 0.246 132 G HA3 0.103 4.062 3.960 -0.000 0.000 0.246 132 G C 1.052 175.979 174.900 0.046 0.000 1.216 132 G CA -0.567 44.575 45.100 0.070 0.000 0.854 132 G HN 0.320 nan 8.290 nan 0.000 0.572 133 V N 1.208 121.129 119.914 0.012 0.000 2.287 133 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 133 V C 2.674 178.774 176.094 0.009 0.000 1.053 133 V CA 2.056 64.357 62.300 0.002 0.000 1.027 133 V CB -0.481 31.324 31.823 -0.030 0.000 0.646 133 V HN 0.661 nan 8.190 nan 0.000 0.447 134 N N -0.002 118.706 118.700 0.013 0.000 2.244 134 N HA -0.151 4.588 4.740 -0.000 0.000 0.183 134 N C 1.633 177.169 175.510 0.044 0.000 1.016 134 N CA 1.515 54.577 53.050 0.020 0.000 0.866 134 N CB -0.452 38.051 38.487 0.027 0.000 0.980 134 N HN 0.564 nan 8.380 nan 0.000 0.430 135 D N 0.903 121.343 120.400 0.066 0.000 2.078 135 D HA -0.015 4.625 4.640 -0.000 0.000 0.193 135 D C 1.775 178.130 176.300 0.091 0.000 0.990 135 D CA 1.467 55.513 54.000 0.078 0.000 0.827 135 D CB -0.260 40.591 40.800 0.085 0.000 0.975 135 D HN 0.157 nan 8.370 nan 0.000 0.451 136 A N -0.047 122.825 122.820 0.087 0.000 1.940 136 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 136 A C 2.164 179.845 177.584 0.161 0.000 1.176 136 A CA 1.299 53.404 52.037 0.114 0.000 0.631 136 A CB -0.496 18.556 19.000 0.086 0.000 0.814 136 A HN 0.418 nan 8.150 nan 0.000 0.446 137 L N -1.835 119.421 121.223 0.055 0.000 3.014 137 L HA 0.184 4.524 4.340 -0.000 0.000 0.263 137 L C 1.657 178.427 176.870 -0.166 0.000 1.207 137 L CA -0.026 54.741 54.840 -0.122 0.000 1.017 137 L CB 0.041 42.030 42.059 -0.116 0.000 1.360 137 L HN 0.326 nan 8.230 nan 0.000 0.560 138 K N 1.327 121.736 120.400 0.016 0.000 2.107 138 K HA -0.270 4.050 4.320 -0.000 0.000 0.211 138 K C 2.062 178.677 176.600 0.025 0.000 1.049 138 K CA 2.639 58.950 56.287 0.040 0.000 0.927 138 K CB -0.091 32.469 32.500 0.099 0.000 0.714 138 K HN 0.655 nan 8.250 nan 0.000 0.452 139 H N -1.441 117.635 119.070 0.010 0.000 2.495 139 H HA 0.020 4.576 4.556 -0.000 0.000 0.287 139 H C 1.352 176.685 175.328 0.007 0.000 1.033 139 H CA 1.016 57.070 56.048 0.009 0.000 1.307 139 H CB -0.073 29.695 29.762 0.010 0.000 1.401 139 H HN 0.158 nan 8.280 nan 0.000 0.555 140 L N 0.348 121.337 121.223 -0.390 0.000 2.628 140 L HA 0.352 4.692 4.340 -0.000 0.000 0.229 140 L C 1.319 178.115 176.870 -0.122 0.000 1.137 140 L CA 0.261 54.958 54.840 -0.239 0.000 0.909 140 L CB 0.344 42.214 42.059 -0.314 0.000 1.137 140 L HN 0.682 nan 8.230 nan 0.000 0.470 141 G N 0.685 109.431 108.800 -0.091 0.000 2.160 141 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 141 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 141 G C 0.234 175.099 174.900 -0.059 0.000 1.008 141 G CA 0.092 45.160 45.100 -0.052 0.000 0.724 141 G HN 0.132 nan 8.290 nan 0.000 0.514 142 V N 1.035 120.901 119.914 -0.080 0.000 2.521 142 V HA 0.385 4.505 4.120 -0.000 0.000 0.286 142 V C 0.397 176.461 176.094 -0.050 0.000 1.034 142 V CA 0.183 62.441 62.300 -0.069 0.000 1.045 142 V CB 1.413 33.189 31.823 -0.078 0.000 0.974 142 V HN 0.228 nan 8.190 nan 0.000 0.480 143 K N 4.449 124.819 120.400 -0.049 0.000 2.592 143 K HA 0.527 4.847 4.320 -0.000 0.000 0.212 143 K C -0.152 176.417 176.600 -0.051 0.000 1.013 143 K CA -0.184 56.081 56.287 -0.037 0.000 1.034 143 K CB 1.733 34.218 32.500 -0.026 0.000 1.292 143 K HN 0.729 nan 8.250 nan 0.000 0.521 144 A N 3.214 126.002 122.820 -0.054 0.000 2.425 144 A HA 0.376 4.696 4.320 -0.000 0.000 0.249 144 A C 0.412 177.958 177.584 -0.064 0.000 1.084 144 A CA -0.416 51.579 52.037 -0.071 0.000 0.781 144 A CB 0.033 18.989 19.000 -0.074 0.000 1.019 144 A HN 0.679 nan 8.150 nan 0.000 0.490 145 I N 2.569 123.097 120.570 -0.070 0.000 2.598 145 I HA -0.027 4.142 4.170 -0.000 0.000 0.284 145 I C -0.051 176.029 176.117 -0.062 0.000 1.140 145 I CA 0.097 61.366 61.300 -0.052 0.000 1.420 145 I CB 0.151 38.126 38.000 -0.042 0.000 1.387 145 I HN 0.506 nan 8.210 nan 0.000 0.553 146 N N 8.087 126.733 118.700 -0.089 0.000 2.426 146 N HA 0.420 5.160 4.740 -0.000 0.000 0.257 146 N C -0.572 174.818 175.510 -0.201 0.000 1.002 146 N CA -0.246 52.694 53.050 -0.183 0.000 0.942 146 N CB 1.522 39.853 38.487 -0.259 0.000 1.112 146 N HN 0.432 nan 8.380 nan 0.000 0.499 147 I N 1.990 122.496 120.570 -0.107 0.000 2.347 147 I HA 0.344 4.514 4.170 -0.000 0.000 0.283 147 I C 0.482 176.540 176.117 -0.097 0.000 1.058 147 I CA -0.577 60.745 61.300 0.036 0.000 1.202 147 I CB 0.815 39.002 38.000 0.312 0.000 1.386 147 I HN 0.344 nan 8.210 nan 0.000 0.475 148 A N 4.713 127.382 122.820 -0.252 0.000 2.252 148 A HA 0.970 5.290 4.320 -0.000 0.000 0.305 148 A C 0.398 178.039 177.584 0.096 0.000 1.097 148 A CA 0.079 51.995 52.037 -0.203 0.000 0.849 148 A CB 0.984 19.826 19.000 -0.263 0.000 1.142 148 A HN 0.903 nan 8.150 nan 0.000 0.499 149 G N -2.339 106.478 108.800 0.027 0.000 2.357 149 G HA2 0.267 4.227 3.960 -0.000 0.000 0.643 149 G HA3 0.267 4.227 3.960 -0.000 0.000 0.643 149 G C -0.742 174.139 174.900 -0.033 0.000 1.358 149 G CA -0.118 44.990 45.100 0.013 0.000 0.986 149 G HN 1.900 nan 8.290 nan 0.000 0.620 150 C N 3.294 122.573 119.300 -0.036 0.000 3.335 150 C HA 0.681 5.141 4.460 -0.000 0.000 0.217 150 C C -1.341 173.655 174.990 0.010 0.000 1.330 150 C CA -0.820 58.226 59.018 0.046 0.000 1.470 150 C CB -1.028 26.832 27.740 0.200 0.000 1.806 150 C HN 0.798 nan 8.230 nan 0.000 0.468 151 P HA 0.576 nan 4.420 nan 0.000 0.280 151 P C -2.927 174.371 177.300 -0.003 0.000 1.272 151 P CA -1.432 61.647 63.100 -0.035 0.000 0.819 151 P CB 0.463 32.169 31.700 0.010 0.000 1.122 152 P HA 0.080 nan 4.420 nan 0.000 0.273 152 P C 0.058 177.518 177.300 0.268 0.000 1.250 152 P CA -0.256 62.886 63.100 0.071 0.000 0.793 152 P CB 0.222 31.887 31.700 -0.058 0.000 1.011 153 N N 1.988 120.835 118.700 0.245 0.000 2.452 153 N HA 0.021 4.761 4.740 -0.000 0.000 0.266 153 N C -1.396 174.217 175.510 0.171 0.000 1.209 153 N CA -1.389 51.739 53.050 0.129 0.000 0.929 153 N CB 0.339 38.689 38.487 -0.229 0.000 1.063 153 N HN 0.228 nan 8.380 nan 0.000 0.472 154 P HA -0.146 nan 4.420 nan 0.000 0.226 154 P C 1.201 178.534 177.300 0.055 0.000 1.153 154 P CA 0.850 64.061 63.100 0.185 0.000 0.777 154 P CB -0.025 31.776 31.700 0.168 0.000 0.794 155 Y N 2.227 122.451 120.300 -0.126 0.000 2.193 155 Y HA -0.252 4.298 4.550 -0.000 0.000 0.285 155 Y C 1.904 177.563 175.900 -0.402 0.000 1.166 155 Y CA 1.886 59.856 58.100 -0.217 0.000 1.181 155 Y CB -0.747 37.564 38.460 -0.248 0.000 0.976 155 Y HN -0.094 nan 8.280 nan 0.000 0.520 156 N N 0.119 118.610 118.700 -0.348 0.000 2.270 156 N HA -0.123 4.616 4.740 -0.000 0.000 0.181 156 N C 1.720 177.037 175.510 -0.322 0.000 1.016 156 N CA 1.202 53.764 53.050 -0.813 0.000 0.870 156 N CB -0.558 37.621 38.487 -0.514 0.000 0.979 156 N HN 0.414 nan 8.380 nan 0.000 0.431 157 L N 0.752 121.921 121.223 -0.089 0.000 2.005 157 L HA -0.007 4.332 4.340 -0.000 0.000 0.207 157 L C 1.940 178.750 176.870 -0.100 0.000 1.072 157 L CA 1.278 56.062 54.840 -0.093 0.000 0.744 157 L CB -0.691 41.158 42.059 -0.350 0.000 0.895 157 L HN -0.127 nan 8.230 nan 0.000 0.433 158 V N 0.391 120.224 119.914 -0.135 0.000 2.287 158 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 158 V C 2.639 178.684 176.094 -0.082 0.000 1.053 158 V CA 1.880 64.117 62.300 -0.105 0.000 1.027 158 V CB -1.729 30.020 31.823 -0.124 0.000 0.646 158 V HN 0.646 nan 8.190 nan 0.000 0.447 159 G N -0.761 107.935 108.800 -0.173 0.000 2.442 159 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.219 159 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.219 159 G C 1.690 176.735 174.900 0.242 0.000 1.141 159 G CA 1.589 46.700 45.100 0.017 0.000 0.763 159 G HN 0.478 nan 8.290 nan 0.000 0.554 160 T N 1.142 115.846 114.554 0.251 0.000 2.737 160 T HA -0.004 4.346 4.350 -0.000 0.000 0.265 160 T C 2.400 177.239 174.700 0.230 0.000 1.038 160 T CA 0.857 63.119 62.100 0.271 0.000 1.144 160 T CB -0.141 68.866 68.868 0.231 0.000 0.866 160 T HN 0.238 nan 8.240 nan 0.000 0.434 161 I N 0.813 121.472 120.570 0.148 0.000 2.163 161 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 161 I C 2.458 178.694 176.117 0.197 0.000 1.085 161 I CA 0.970 62.368 61.300 0.165 0.000 1.347 161 I CB -0.407 37.644 38.000 0.086 0.000 1.044 161 I HN 0.086 nan 8.210 nan 0.000 0.408 162 V N 0.129 120.126 119.914 0.137 0.000 2.343 162 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 162 V C 2.276 178.444 176.094 0.123 0.000 1.051 162 V CA 1.963 64.321 62.300 0.097 0.000 1.036 162 V CB -0.769 31.085 31.823 0.051 0.000 0.654 162 V HN 0.417 nan 8.190 nan 0.000 0.451 163 Y N -0.090 120.256 120.300 0.076 0.000 2.128 163 Y HA -0.331 4.219 4.550 -0.000 0.000 0.284 163 Y C 2.455 178.401 175.900 0.075 0.000 1.154 163 Y CA 2.146 60.286 58.100 0.067 0.000 1.149 163 Y CB -0.535 37.973 38.460 0.080 0.000 0.976 163 Y HN 0.380 nan 8.280 nan 0.000 0.505 164 Y N 0.218 120.653 120.300 0.226 0.000 2.145 164 Y HA -0.230 4.319 4.550 -0.000 0.000 0.286 164 Y C 2.032 177.949 175.900 0.028 0.000 1.145 164 Y CA 1.912 60.099 58.100 0.144 0.000 1.148 164 Y CB -0.673 37.859 38.460 0.120 0.000 0.981 164 Y HN 0.157 nan 8.280 nan 0.000 0.507 165 L N 0.468 121.636 121.223 -0.091 0.000 2.083 165 L HA -0.218 4.121 4.340 -0.000 0.000 0.209 165 L C 2.626 179.363 176.870 -0.222 0.000 1.083 165 L CA 1.972 56.690 54.840 -0.203 0.000 0.752 165 L CB -0.579 41.455 42.059 -0.041 0.000 0.899 165 L HN 0.198 nan 8.230 nan 0.000 0.433 166 K N 0.093 120.381 120.400 -0.187 0.000 2.031 166 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 166 K C 1.550 177.992 176.600 -0.262 0.000 1.049 166 K CA 1.329 57.493 56.287 -0.205 0.000 0.939 166 K CB 0.126 32.505 32.500 -0.202 0.000 0.717 166 K HN 0.311 nan 8.250 nan 0.000 0.438 167 N N 0.543 119.031 118.700 -0.353 0.000 2.254 167 N HA 0.019 4.759 4.740 -0.000 0.000 0.190 167 N C -0.423 174.949 175.510 -0.230 0.000 1.107 167 N CA 0.241 53.091 53.050 -0.334 0.000 0.869 167 N CB 0.703 38.851 38.487 -0.564 0.000 0.983 167 N HN 0.118 nan 8.380 nan 0.000 0.487 168 K N -0.297 119.907 120.400 -0.326 0.000 3.160 168 K HA -0.174 4.146 4.320 -0.000 0.000 0.280 168 K C -0.660 175.868 176.600 -0.120 0.000 1.154 168 K CA 0.631 56.702 56.287 -0.359 0.000 0.822 168 K CB -1.217 31.151 32.500 -0.220 0.000 1.239 168 K HN 0.370 nan 8.250 nan 0.000 0.489 169 A N -0.716 122.134 122.820 0.049 0.000 2.612 169 A HA 0.810 5.130 4.320 -0.000 0.000 0.293 169 A C -0.955 176.914 177.584 0.476 0.000 1.075 169 A CA -0.329 51.868 52.037 0.268 0.000 0.680 169 A CB 1.236 20.341 19.000 0.176 0.000 1.279 169 A HN 0.390 nan 8.150 nan 0.000 0.411 170 A N 1.888 124.909 122.820 0.335 0.000 2.407 170 A HA 0.657 4.977 4.320 -0.000 0.000 0.248 170 A C -1.956 175.710 177.584 0.137 0.000 1.082 170 A CA -0.876 51.286 52.037 0.209 0.000 0.785 170 A CB -0.575 18.471 19.000 0.076 0.000 1.020 170 A HN 0.614 nan 8.150 nan 0.000 0.489 171 P HA 0.134 nan 4.420 nan 0.000 0.277 171 P C -0.261 176.894 177.300 -0.241 0.000 1.271 171 P CA -0.605 62.107 63.100 -0.647 0.000 0.795 171 P CB 0.349 31.372 31.700 -1.130 0.000 1.101 172 E N 0.178 120.256 120.200 -0.203 0.000 2.529 172 E HA 0.067 4.417 4.350 -0.000 0.000 0.259 172 E C -0.756 175.793 176.600 -0.085 0.000 0.966 172 E CA 0.067 56.408 56.400 -0.097 0.000 0.937 172 E CB -0.109 29.545 29.700 -0.076 0.000 0.923 172 E HN 0.267 nan 8.360 nan 0.000 0.468 173 L N 4.161 125.360 121.223 -0.040 0.000 2.334 173 L HA 0.317 4.657 4.340 -0.000 0.000 0.276 173 L C 0.214 177.083 176.870 -0.002 0.000 1.014 173 L CA -1.265 53.565 54.840 -0.017 0.000 0.815 173 L CB 1.435 43.486 42.059 -0.012 0.000 1.268 173 L HN 0.682 nan 8.230 nan 0.000 0.428 174 D N -0.076 120.331 120.400 0.012 0.000 2.414 174 D HA 0.016 4.656 4.640 -0.000 0.000 0.259 174 D C 1.048 177.356 176.300 0.013 0.000 1.269 174 D CA -0.237 53.774 54.000 0.018 0.000 1.028 174 D CB 0.581 41.404 40.800 0.038 0.000 1.093 174 D HN 0.493 nan 8.370 nan 0.000 0.545 175 S N -1.317 114.390 115.700 0.012 0.000 2.555 175 S HA -0.041 4.429 4.470 -0.000 0.000 0.230 175 S C 1.499 176.106 174.600 0.012 0.000 0.978 175 S CA 0.098 58.302 58.200 0.008 0.000 0.934 175 S CB -0.642 62.559 63.200 0.000 0.000 0.766 175 S HN 0.490 nan 8.310 nan 0.000 0.533 176 L N 0.864 122.100 121.223 0.023 0.000 2.741 176 L HA 0.375 4.715 4.340 -0.000 0.000 0.237 176 L C 0.515 177.445 176.870 0.100 0.000 1.178 176 L CA -0.254 54.630 54.840 0.073 0.000 0.973 176 L CB -0.747 41.358 42.059 0.078 0.000 1.255 176 L HN 0.205 nan 8.230 nan 0.000 0.498 177 N N 1.089 119.811 118.700 0.037 0.000 2.741 177 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 177 N C -0.088 175.405 175.510 -0.027 0.000 1.112 177 N CA 0.748 53.804 53.050 0.010 0.000 0.750 177 N CB -0.577 37.917 38.487 0.013 0.000 1.119 177 N HN 0.360 nan 8.380 nan 0.000 0.561 178 R N 0.158 120.626 120.500 -0.052 0.000 2.404 178 R HA 0.428 4.768 4.340 -0.000 0.000 0.291 178 R C -2.401 173.929 176.300 0.049 0.000 1.025 178 R CA -1.703 54.318 56.100 -0.131 0.000 0.991 178 R CB 0.707 30.721 30.300 -0.476 0.000 1.053 178 R HN 0.018 nan 8.270 nan 0.000 0.479 179 P HA -0.049 nan 4.420 nan 0.000 0.263 179 P C 0.662 178.045 177.300 0.138 0.000 1.195 179 P CA 0.276 63.444 63.100 0.115 0.000 0.762 179 P CB 0.737 32.507 31.700 0.117 0.000 0.799 180 T N 0.357 114.908 114.554 -0.005 0.000 3.007 180 T HA -0.188 4.161 4.350 -0.000 0.000 0.270 180 T C 1.434 176.069 174.700 -0.108 0.000 1.107 180 T CA 1.019 63.117 62.100 -0.004 0.000 1.118 180 T CB -0.899 67.950 68.868 -0.031 0.000 0.889 180 T HN 0.435 nan 8.240 nan 0.000 0.506 181 M N -1.071 118.337 119.600 -0.319 0.000 2.460 181 M HA 0.217 4.697 4.480 -0.000 0.000 0.263 181 M C 1.003 176.986 176.300 -0.529 0.000 1.071 181 M CA 1.422 56.419 55.300 -0.506 0.000 1.096 181 M CB -0.667 31.471 32.600 -0.769 0.000 1.408 181 M HN 0.193 nan 8.290 nan 0.000 0.463 182 F N -1.257 118.672 119.950 -0.036 0.000 2.667 182 F HA 0.343 4.870 4.527 -0.000 0.000 0.288 182 F C 0.895 176.430 175.800 -0.441 0.000 1.086 182 F CA -0.334 57.517 58.000 -0.249 0.000 1.297 182 F CB 0.001 38.783 39.000 -0.363 0.000 1.059 182 F HN -0.052 nan 8.300 nan 0.000 0.624 183 F N -0.230 119.801 119.950 0.136 0.000 2.654 183 F HA 0.399 4.926 4.527 -0.000 0.000 0.303 183 F C 1.993 177.813 175.800 0.033 0.000 1.099 183 F CA -0.182 57.869 58.000 0.086 0.000 1.270 183 F CB -0.118 38.943 39.000 0.102 0.000 1.024 183 F HN -0.026 nan 8.300 nan 0.000 0.548 184 G N -0.483 108.379 108.800 0.103 0.000 2.650 184 G HA2 0.021 3.981 3.960 -0.000 0.000 0.214 184 G HA3 0.021 3.981 3.960 -0.000 0.000 0.214 184 G C 0.541 175.459 174.900 0.031 0.000 1.136 184 G CA 0.226 45.359 45.100 0.055 0.000 0.789 184 G HN 0.275 nan 8.290 nan 0.000 0.536 185 Q N 0.141 119.951 119.800 0.016 0.000 2.377 185 Q HA 0.422 4.762 4.340 -0.000 0.000 0.271 185 Q C -0.357 175.649 176.000 0.009 0.000 1.077 185 Q CA -0.714 55.087 55.803 -0.004 0.000 0.820 185 Q CB 1.932 30.645 28.738 -0.042 0.000 1.347 185 Q HN 0.188 nan 8.270 nan 0.000 0.444 186 T N -2.178 112.386 114.554 0.018 0.000 2.900 186 T HA 0.094 4.444 4.350 -0.000 0.000 0.307 186 T C 1.332 176.037 174.700 0.008 0.000 1.065 186 T CA -0.647 61.475 62.100 0.037 0.000 1.105 186 T CB 0.650 69.559 68.868 0.069 0.000 0.979 186 T HN 0.342 nan 8.240 nan 0.000 0.544 187 V N 1.764 121.693 119.914 0.025 0.000 2.324 187 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 187 V C 2.494 178.609 176.094 0.035 0.000 1.060 187 V CA 2.595 64.890 62.300 -0.008 0.000 1.042 187 V CB -1.353 30.518 31.823 0.079 0.000 0.650 187 V HN 1.125 nan 8.190 nan 0.000 0.450 188 H N 1.202 120.265 119.070 -0.011 0.000 2.353 188 H HA -0.206 4.350 4.556 -0.000 0.000 0.300 188 H C 2.307 177.587 175.328 -0.079 0.000 1.090 188 H CA 2.117 58.142 56.048 -0.038 0.000 1.327 188 H CB -0.121 29.576 29.762 -0.107 0.000 1.383 188 H HN 0.719 nan 8.280 nan 0.000 0.508 189 E N -0.159 119.963 120.200 -0.129 0.000 2.338 189 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 189 E C 1.465 177.961 176.600 -0.174 0.000 1.007 189 E CA 1.065 57.349 56.400 -0.194 0.000 0.849 189 E CB -0.072 29.581 29.700 -0.078 0.000 0.774 189 E HN 0.659 nan 8.360 nan 0.000 0.506 190 Q N 0.158 119.865 119.800 -0.154 0.000 2.319 190 Q HA 0.158 4.498 4.340 -0.000 0.000 0.202 190 Q C 0.139 176.058 176.000 -0.136 0.000 0.896 190 Q CA -0.249 55.458 55.803 -0.161 0.000 0.942 190 Q CB 0.847 29.457 28.738 -0.213 0.000 1.083 190 Q HN 0.238 nan 8.270 nan 0.000 0.510 191 C N 1.682 120.933 119.300 -0.082 0.000 2.527 191 C HA 0.260 4.719 4.460 -0.000 0.000 0.396 191 C C -1.208 173.839 174.990 0.095 0.000 1.289 191 C CA -1.854 57.226 59.018 0.104 0.000 2.047 191 C CB 0.620 28.485 27.740 0.208 0.000 2.568 191 C HN 0.301 nan 8.230 nan 0.000 0.573 192 P HA -0.030 nan 4.420 nan 0.000 0.225 192 P C 0.928 178.298 177.300 0.118 0.000 1.148 192 P CA 1.228 64.406 63.100 0.131 0.000 0.779 192 P CB -0.092 31.715 31.700 0.178 0.000 0.780 193 R N -1.165 119.436 120.500 0.169 0.000 2.317 193 R HA 0.146 4.485 4.340 -0.000 0.000 0.208 193 R C 1.785 178.170 176.300 0.142 0.000 0.914 193 R CA -0.222 56.005 56.100 0.212 0.000 1.060 193 R CB -0.642 29.820 30.300 0.269 0.000 1.015 193 R HN 0.143 nan 8.270 nan 0.000 0.498 194 L N 2.344 123.587 121.223 0.032 0.000 2.043 194 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 194 L C -1.021 175.855 176.870 0.010 0.000 1.075 194 L CA 2.040 56.855 54.840 -0.042 0.000 0.752 194 L CB -0.750 41.182 42.059 -0.213 0.000 0.891 194 L HN 0.007 nan 8.230 nan 0.000 0.432 195 P HA -0.170 nan 4.420 nan 0.000 0.216 195 P C 1.272 178.425 177.300 -0.245 0.000 1.150 195 P CA 1.621 64.615 63.100 -0.177 0.000 0.837 195 P CB -0.255 31.278 31.700 -0.278 0.000 0.786 196 H N -2.250 116.726 119.070 -0.157 0.000 2.357 196 H HA -0.065 4.491 4.556 -0.000 0.000 0.301 196 H C 1.976 177.099 175.328 -0.342 0.000 1.082 196 H CA 1.023 56.858 56.048 -0.354 0.000 1.342 196 H CB -1.097 28.423 29.762 -0.405 0.000 1.389 196 H HN 0.129 nan 8.280 nan 0.000 0.511 197 F N 2.499 122.383 119.950 -0.110 0.000 2.043 197 F HA -0.271 4.256 4.527 -0.000 0.000 0.297 197 F C 1.948 177.684 175.800 -0.106 0.000 1.118 197 F CA 1.858 59.833 58.000 -0.042 0.000 1.202 197 F CB -0.148 38.978 39.000 0.211 0.000 0.965 197 F HN -0.007 nan 8.300 nan 0.000 0.482 198 D N 0.319 120.802 120.400 0.139 0.000 2.149 198 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 198 D C 2.090 178.301 176.300 -0.148 0.000 0.990 198 D CA 1.521 55.536 54.000 0.025 0.000 0.839 198 D CB -0.598 40.227 40.800 0.042 0.000 0.948 198 D HN 0.392 nan 8.370 nan 0.000 0.460 199 A N -0.398 122.288 122.820 -0.224 0.000 2.238 199 A HA 0.402 4.722 4.320 -0.000 0.000 0.208 199 A C 1.660 179.028 177.584 -0.360 0.000 1.177 199 A CA 0.923 52.800 52.037 -0.266 0.000 0.804 199 A CB -0.338 18.489 19.000 -0.288 0.000 0.823 199 A HN 0.235 nan 8.150 nan 0.000 0.482 200 G N -0.175 108.306 108.800 -0.530 0.000 2.221 200 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.265 200 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.265 200 G C -0.232 174.125 174.900 -0.906 0.000 1.041 200 G CA 0.368 45.055 45.100 -0.689 0.000 0.807 200 G HN 0.662 nan 8.290 nan 0.000 0.502 201 E N -0.114 119.473 120.200 -1.022 0.000 1.986 201 E HA 0.483 4.832 4.350 -0.000 0.000 0.264 201 E C -0.480 175.757 176.600 -0.605 0.000 1.023 201 E CA -0.410 55.424 56.400 -0.943 0.000 0.834 201 E CB 0.316 29.072 29.700 -1.574 0.000 1.111 201 E HN 0.294 nan 8.360 nan 0.000 0.417 202 F N 1.050 121.172 119.950 0.286 0.000 2.469 202 F HA 0.430 4.957 4.527 -0.000 0.000 0.332 202 F C 0.624 176.608 175.800 0.307 0.000 1.103 202 F CA -1.293 56.871 58.000 0.273 0.000 0.979 202 F CB 1.268 40.368 39.000 0.167 0.000 1.137 202 F HN 0.269 nan 8.300 nan 0.000 0.463 203 A N 4.771 127.811 122.820 0.367 0.000 2.492 203 A HA 0.342 4.662 4.320 -0.000 0.000 0.254 203 A C -1.632 175.971 177.584 0.032 0.000 1.091 203 A CA -0.934 51.166 52.037 0.104 0.000 0.768 203 A CB -0.162 18.834 19.000 -0.008 0.000 1.028 203 A HN 0.592 nan 8.150 nan 0.000 0.498 204 P HA 0.031 nan 4.420 nan 0.000 0.240 204 P C 0.103 177.324 177.300 -0.131 0.000 1.190 204 P CA 1.012 64.085 63.100 -0.045 0.000 0.781 204 P CB 0.191 31.875 31.700 -0.026 0.000 0.931 205 S N -2.472 113.109 115.700 -0.198 0.000 2.587 205 S HA 0.356 4.825 4.470 -0.000 0.000 0.269 205 S C 0.158 174.578 174.600 -0.299 0.000 1.154 205 S CA -0.637 57.412 58.200 -0.251 0.000 0.824 205 S CB -0.132 63.005 63.200 -0.105 0.000 1.118 205 S HN -0.238 nan 8.310 nan 0.000 0.462 206 F N 1.980 121.909 119.950 -0.035 0.000 2.293 206 F HA 0.059 4.586 4.527 -0.000 0.000 0.300 206 F C 2.623 178.400 175.800 -0.039 0.000 1.086 206 F CA 1.414 59.393 58.000 -0.034 0.000 1.375 206 F CB -0.095 38.881 39.000 -0.040 0.000 1.045 206 F HN 0.826 nan 8.300 nan 0.000 0.516 207 E N 0.846 121.103 120.200 0.095 0.000 2.481 207 E HA -0.025 4.324 4.350 -0.000 0.000 0.195 207 E C 0.700 177.289 176.600 -0.019 0.000 1.047 207 E CA 0.500 56.922 56.400 0.036 0.000 0.867 207 E CB -0.768 28.945 29.700 0.022 0.000 0.858 207 E HN 0.339 nan 8.360 nan 0.000 0.513 208 S N 1.025 116.691 115.700 -0.056 0.000 2.584 208 S HA 0.062 4.532 4.470 -0.000 0.000 0.270 208 S C 0.930 175.447 174.600 -0.138 0.000 1.346 208 S CA -0.565 57.570 58.200 -0.108 0.000 1.018 208 S CB 1.357 64.471 63.200 -0.143 0.000 0.899 208 S HN -0.025 nan 8.310 nan 0.000 0.542 209 E N 1.730 121.823 120.200 -0.179 0.000 2.150 209 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 209 E C 1.757 178.141 176.600 -0.361 0.000 0.985 209 E CA 1.251 57.521 56.400 -0.216 0.000 0.814 209 E CB -0.455 29.127 29.700 -0.197 0.000 0.752 209 E HN 0.822 nan 8.360 nan 0.000 0.466 210 E N 1.297 121.186 120.200 -0.517 0.000 2.077 210 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 210 E C 2.006 178.349 176.600 -0.428 0.000 0.989 210 E CA 1.392 57.271 56.400 -0.869 0.000 0.800 210 E CB -0.358 28.837 29.700 -0.843 0.000 0.746 210 E HN 0.278 nan 8.360 nan 0.000 0.452 211 A N 1.034 123.730 122.820 -0.207 0.000 1.877 211 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 211 A C 2.156 179.715 177.584 -0.042 0.000 1.186 211 A CA 1.787 53.784 52.037 -0.065 0.000 0.620 211 A CB -0.537 18.451 19.000 -0.020 0.000 0.822 211 A HN 0.148 nan 8.150 nan 0.000 0.443 212 R N 0.039 120.494 120.500 -0.075 0.000 2.103 212 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 212 R C 1.599 177.879 176.300 -0.033 0.000 1.142 212 R CA 1.973 58.046 56.100 -0.045 0.000 0.960 212 R CB -0.224 30.040 30.300 -0.060 0.000 0.858 212 R HN 0.488 nan 8.270 nan 0.000 0.439 213 K N -1.078 119.271 120.400 -0.086 0.000 2.487 213 K HA 0.072 4.391 4.320 -0.000 0.000 0.192 213 K C 0.663 177.334 176.600 0.118 0.000 1.027 213 K CA 0.554 56.834 56.287 -0.012 0.000 1.054 213 K CB 0.489 32.925 32.500 -0.107 0.000 0.824 213 K HN 0.514 nan 8.250 nan 0.000 0.510 214 G N 0.987 109.839 108.800 0.086 0.000 2.137 214 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.237 214 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.237 214 G C -0.380 174.598 174.900 0.132 0.000 1.002 214 G CA -0.397 44.784 45.100 0.135 0.000 0.702 214 G HN 0.124 nan 8.290 nan 0.000 0.515 215 W N -0.583 120.524 121.300 -0.321 0.000 2.034 215 W HA 0.557 5.217 4.660 -0.000 0.000 0.357 215 W C 1.536 178.001 176.519 -0.091 0.000 1.326 215 W CA -0.959 56.108 57.345 -0.463 0.000 1.318 215 W CB -0.165 29.075 29.460 -0.368 0.000 1.193 215 W HN 0.467 nan 8.180 nan 0.000 0.620 216 C N 3.313 122.740 119.300 0.212 0.000 2.657 216 C HA 0.131 4.590 4.460 -0.000 0.000 0.420 216 C C 1.420 176.661 174.990 0.419 0.000 1.323 216 C CA -0.308 58.926 59.018 0.361 0.000 1.894 216 C CB -1.056 26.957 27.740 0.454 0.000 2.681 216 C HN 0.568 nan 8.230 nan 0.000 0.613 217 L N 5.304 126.738 121.223 0.351 0.000 2.629 217 L HA 0.096 4.436 4.340 -0.000 0.000 0.230 217 L C 1.477 178.486 176.870 0.231 0.000 1.151 217 L CA 0.078 55.054 54.840 0.227 0.000 0.924 217 L CB -0.785 41.366 42.059 0.153 0.000 1.137 217 L HN 0.900 nan 8.230 nan 0.000 0.457 218 Y N 1.598 122.056 120.300 0.264 0.000 2.165 218 Y HA -0.328 4.222 4.550 -0.000 0.000 0.286 218 Y C 2.554 178.422 175.900 -0.053 0.000 1.155 218 Y CA 2.170 60.348 58.100 0.130 0.000 1.164 218 Y CB 0.206 38.795 38.460 0.215 0.000 0.978 218 Y HN 0.295 nan 8.280 nan 0.000 0.513 219 E N -0.041 120.130 120.200 -0.049 0.000 2.347 219 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 219 E C 1.306 177.828 176.600 -0.130 0.000 1.008 219 E CA 0.712 57.018 56.400 -0.158 0.000 0.852 219 E CB -0.214 29.419 29.700 -0.112 0.000 0.783 219 E HN 0.585 nan 8.360 nan 0.000 0.505 220 L N -0.451 120.711 121.223 -0.102 0.000 2.629 220 L HA 0.283 4.623 4.340 -0.000 0.000 0.230 220 L C 1.173 178.057 176.870 0.024 0.000 1.151 220 L CA 0.426 55.217 54.840 -0.082 0.000 0.924 220 L CB 0.463 42.332 42.059 -0.317 0.000 1.137 220 L HN 0.385 nan 8.230 nan 0.000 0.457 221 G N -1.043 107.691 108.800 -0.109 0.000 2.192 221 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.193 221 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.193 221 G C 0.329 175.145 174.900 -0.140 0.000 0.999 221 G CA -0.165 44.858 45.100 -0.129 0.000 0.659 221 G HN 0.285 nan 8.290 nan 0.000 0.503 222 C N 2.201 121.441 119.300 -0.099 0.000 2.590 222 C HA 0.485 4.945 4.460 -0.000 0.000 0.411 222 C C 1.625 176.623 174.990 0.013 0.000 1.420 222 C CA 0.361 59.388 59.018 0.014 0.000 1.643 222 C CB 0.109 27.932 27.740 0.139 0.000 2.528 222 C HN 0.349 nan 8.230 nan 0.000 0.606 223 K N 4.280 124.708 120.400 0.046 0.000 2.387 223 K HA 0.129 4.449 4.320 -0.000 0.000 0.198 223 K C 1.913 178.564 176.600 0.084 0.000 1.022 223 K CA 0.725 57.045 56.287 0.055 0.000 1.128 223 K CB -0.480 32.051 32.500 0.051 0.000 0.853 223 K HN 0.992 nan 8.250 nan 0.000 0.523 224 G N 3.006 111.889 108.800 0.137 0.000 2.556 224 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 224 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 224 G C -1.053 173.913 174.900 0.110 0.000 1.156 224 G CA 0.642 45.847 45.100 0.174 0.000 0.766 224 G HN 0.287 nan 8.290 nan 0.000 0.583 225 P HA 0.005 nan 4.420 nan 0.000 0.225 225 P C 1.409 178.693 177.300 -0.027 0.000 1.148 225 P CA 1.416 64.406 63.100 -0.184 0.000 0.779 225 P CB -0.002 31.493 31.700 -0.342 0.000 0.780 226 V N -6.573 113.355 119.914 0.022 0.000 3.159 226 V HA 0.343 4.463 4.120 -0.000 0.000 0.333 226 V C 0.015 176.129 176.094 0.035 0.000 1.424 226 V CA -0.115 62.202 62.300 0.029 0.000 1.125 226 V CB -0.385 31.459 31.823 0.034 0.000 1.075 226 V HN -0.182 nan 8.190 nan 0.000 0.482 227 T N 3.770 118.352 114.554 0.047 0.000 2.848 227 T HA 0.677 5.027 4.350 -0.000 0.000 0.285 227 T C -0.472 174.273 174.700 0.076 0.000 0.995 227 T CA -0.265 61.866 62.100 0.051 0.000 0.970 227 T CB 1.757 70.647 68.868 0.036 0.000 0.976 227 T HN 0.130 nan 8.240 nan 0.000 0.441 228 M N 3.809 123.478 119.600 0.114 0.000 2.088 228 M HA 0.505 4.985 4.480 -0.000 0.000 0.346 228 M C 0.027 176.473 176.300 0.243 0.000 1.111 228 M CA -0.366 55.032 55.300 0.164 0.000 1.017 228 M CB 0.025 32.749 32.600 0.208 0.000 1.568 228 M HN 0.726 nan 8.290 nan 0.000 0.445 229 N N 1.431 120.180 118.700 0.081 0.000 3.348 229 N HA 0.219 4.958 4.740 -0.000 0.000 0.233 229 N C -0.646 174.754 175.510 -0.184 0.000 1.440 229 N CA -0.466 52.550 53.050 -0.057 0.000 0.887 229 N CB 1.718 40.226 38.487 0.035 0.000 1.410 229 N HN 0.781 nan 8.380 nan 0.000 0.502 230 N N -0.272 118.252 118.700 -0.292 0.000 2.238 230 N HA 0.149 4.889 4.740 -0.000 0.000 0.222 230 N C 0.472 175.727 175.510 -0.424 0.000 1.133 230 N CA -0.384 52.470 53.050 -0.327 0.000 0.854 230 N CB 0.084 38.394 38.487 -0.295 0.000 1.041 230 N HN 0.323 nan 8.380 nan 0.000 0.510 231 C N 1.141 120.206 119.300 -0.391 0.000 2.398 231 C HA -0.041 4.419 4.460 -0.000 0.000 0.276 231 C C -0.244 174.245 174.990 -0.835 0.000 1.222 231 C CA 0.700 59.443 59.018 -0.457 0.000 1.746 231 C CB -1.407 26.313 27.740 -0.034 0.000 2.039 231 C HN 0.464 nan 8.230 nan 0.000 0.470 232 P HA -0.061 nan 4.420 nan 0.000 0.225 232 P C 1.430 178.330 177.300 -0.667 0.000 1.156 232 P CA 1.345 63.602 63.100 -1.405 0.000 0.787 232 P CB -0.077 30.948 31.700 -1.125 0.000 0.802 233 K N -0.359 119.732 120.400 -0.515 0.000 2.063 233 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 233 K C 1.718 178.092 176.600 -0.377 0.000 1.039 233 K CA 1.011 57.081 56.287 -0.361 0.000 0.957 233 K CB -0.183 32.132 32.500 -0.309 0.000 0.764 233 K HN -0.137 nan 8.250 nan 0.000 0.447 234 I N 1.460 121.741 120.570 -0.482 0.000 2.703 234 I HA -0.001 4.168 4.170 -0.000 0.000 0.259 234 I C 0.341 176.177 176.117 -0.469 0.000 1.151 234 I CA 0.793 61.763 61.300 -0.550 0.000 1.470 234 I CB -0.905 36.636 38.000 -0.765 0.000 1.112 234 I HN 0.289 nan 8.210 nan 0.000 0.437 235 K N -0.509 119.596 120.400 -0.493 0.000 0.841 235 K HA -0.225 4.095 4.320 -0.000 0.000 0.809 235 K C -0.900 175.394 176.600 -0.509 0.000 2.059 235 K CA 0.663 56.756 56.287 -0.324 0.000 1.442 235 K CB -0.907 31.538 32.500 -0.092 0.000 2.678 235 K HN -0.041 nan 8.250 nan 0.000 0.259 236 F N 0.622 120.565 119.950 -0.011 0.000 2.508 236 F HA 0.284 4.811 4.527 -0.000 0.000 0.325 236 F C 0.714 176.491 175.800 -0.038 0.000 1.090 236 F CA -0.338 57.653 58.000 -0.016 0.000 0.945 236 F CB 1.604 40.619 39.000 0.025 0.000 1.156 236 F HN 0.667 nan 8.300 nan 0.000 0.463 237 N N 1.065 119.827 118.700 0.104 0.000 2.714 237 N HA -0.284 4.456 4.740 -0.000 0.000 0.250 237 N C -0.217 175.224 175.510 -0.115 0.000 1.117 237 N CA 0.823 53.879 53.050 0.011 0.000 0.719 237 N CB -1.263 37.261 38.487 0.062 0.000 1.081 237 N HN 0.637 nan 8.380 nan 0.000 0.557 238 Q N -3.802 115.876 119.800 -0.202 0.000 2.481 238 Q HA -0.235 4.105 4.340 -0.000 0.000 0.258 238 Q C 0.861 176.772 176.000 -0.148 0.000 0.961 238 Q CA 1.919 57.544 55.803 -0.296 0.000 1.121 238 Q CB -2.206 26.178 28.738 -0.590 0.000 1.503 238 Q HN 0.694 nan 8.270 nan 0.000 0.544 239 T N -3.477 111.047 114.554 -0.050 0.000 3.172 239 T HA 0.239 4.588 4.350 -0.000 0.000 0.261 239 T C -0.424 174.320 174.700 0.074 0.000 0.854 239 T CA 0.595 62.697 62.100 0.003 0.000 0.848 239 T CB 0.278 69.145 68.868 -0.002 0.000 1.267 239 T HN 0.242 nan 8.240 nan 0.000 0.581 240 N N 0.125 118.911 118.700 0.144 0.000 3.020 240 N HA 0.577 5.317 4.740 -0.000 0.000 0.248 240 N C -2.159 173.593 175.510 0.402 0.000 1.480 240 N CA -0.442 52.734 53.050 0.210 0.000 0.874 240 N CB 1.699 40.251 38.487 0.108 0.000 1.433 240 N HN 0.347 nan 8.380 nan 0.000 0.530 241 W N -0.189 121.183 121.300 0.120 0.000 3.066 241 W HA 0.459 5.118 4.660 -0.000 0.000 0.330 241 W C -2.573 174.003 176.519 0.094 0.000 1.253 241 W CA -1.090 56.365 57.345 0.182 0.000 1.187 241 W CB -0.353 29.236 29.460 0.216 0.000 1.434 241 W HN 0.335 nan 8.180 nan 0.000 0.572 242 P HA -0.227 nan 4.420 nan 0.000 0.215 242 P C 1.809 178.806 177.300 -0.505 0.000 1.163 242 P CA 2.505 65.471 63.100 -0.222 0.000 0.894 242 P CB 0.260 31.923 31.700 -0.062 0.000 0.791 243 V N -0.080 119.155 119.914 -1.132 0.000 2.515 243 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 243 V C 1.736 177.435 176.094 -0.658 0.000 1.058 243 V CA 1.983 63.776 62.300 -0.845 0.000 1.064 243 V CB -1.191 30.076 31.823 -0.927 0.000 0.675 243 V HN 0.086 nan 8.190 nan 0.000 0.461 244 D N 0.494 120.319 120.400 -0.957 0.000 2.310 244 D HA -0.023 4.617 4.640 -0.000 0.000 0.212 244 D C 1.899 178.078 176.300 -0.201 0.000 0.965 244 D CA 1.225 54.995 54.000 -0.384 0.000 0.879 244 D CB -0.060 40.598 40.800 -0.235 0.000 0.921 244 D HN 0.464 nan 8.370 nan 0.000 0.510 245 A N -0.536 122.153 122.820 -0.219 0.000 2.278 245 A HA 0.442 4.762 4.320 -0.000 0.000 0.212 245 A C 1.737 179.296 177.584 -0.040 0.000 1.213 245 A CA 0.842 52.820 52.037 -0.098 0.000 0.840 245 A CB -0.211 18.736 19.000 -0.087 0.000 0.866 245 A HN 0.204 nan 8.150 nan 0.000 0.489 246 G N -1.351 107.424 108.800 -0.043 0.000 2.159 246 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.256 246 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.256 246 G C 0.071 175.062 174.900 0.152 0.000 0.977 246 G CA 0.401 45.535 45.100 0.057 0.000 0.652 246 G HN 0.836 nan 8.290 nan 0.000 0.531 247 H N 1.344 120.410 119.070 -0.007 0.000 2.469 247 H HA 0.500 5.056 4.556 -0.000 0.000 0.342 247 H C -2.360 172.988 175.328 0.033 0.000 1.115 247 H CA -1.488 54.588 56.048 0.046 0.000 1.204 247 H CB 2.566 32.282 29.762 -0.076 0.000 1.492 247 H HN 0.115 nan 8.280 nan 0.000 0.499 248 P HA -0.081 nan 4.420 nan 0.000 0.268 248 P C 0.206 177.594 177.300 0.146 0.000 1.208 248 P CA -0.123 63.011 63.100 0.057 0.000 0.777 248 P CB 0.651 32.334 31.700 -0.029 0.000 0.875 249 C N 4.203 123.561 119.300 0.097 0.000 2.642 249 C HA 0.125 4.585 4.460 -0.000 0.000 0.420 249 C C 2.082 177.065 174.990 -0.011 0.000 1.349 249 C CA -0.203 58.858 59.018 0.073 0.000 1.821 249 C CB -2.001 25.827 27.740 0.147 0.000 2.637 249 C HN 0.622 nan 8.230 nan 0.000 0.605 250 I N 3.470 123.961 120.570 -0.132 0.000 3.956 250 I HA 0.376 4.546 4.170 -0.000 0.000 0.333 250 I C 1.262 177.299 176.117 -0.134 0.000 1.302 250 I CA 0.575 61.746 61.300 -0.216 0.000 1.122 250 I CB -0.514 37.061 38.000 -0.708 0.000 1.013 250 I HN 0.934 nan 8.210 nan 0.000 0.405 251 G N 2.220 110.897 108.800 -0.204 0.000 2.171 251 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.238 251 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.238 251 G C 0.733 175.223 174.900 -0.683 0.000 1.039 251 G CA 0.197 45.157 45.100 -0.234 0.000 0.759 251 G HN 0.808 nan 8.290 nan 0.000 0.501 252 C N -0.205 118.538 119.300 -0.929 0.000 2.522 252 C HA 0.477 4.937 4.460 -0.000 0.000 0.271 252 C C 2.524 177.032 174.990 -0.804 0.000 1.425 252 C CA 1.110 59.124 59.018 -1.674 0.000 1.751 252 C CB -1.009 26.144 27.740 -0.979 0.000 1.775 252 C HN 1.187 nan 8.230 nan 0.000 0.557 253 S N -0.759 114.750 115.700 -0.318 0.000 2.577 253 S HA 0.234 4.703 4.470 -0.000 0.000 0.219 253 S C 0.021 174.707 174.600 0.145 0.000 0.962 253 S CA -0.059 58.148 58.200 0.012 0.000 0.921 253 S CB -0.261 63.062 63.200 0.205 0.000 0.789 253 S HN 0.673 nan 8.310 nan 0.000 0.497 254 E N 2.834 123.057 120.200 0.038 0.000 2.202 254 E HA 0.448 4.797 4.350 -0.000 0.000 0.272 254 E C -2.906 173.763 176.600 0.114 0.000 0.951 254 E CA -2.843 53.596 56.400 0.065 0.000 0.813 254 E CB 0.915 30.619 29.700 0.008 0.000 1.151 254 E HN 0.125 nan 8.360 nan 0.000 0.398 255 P HA -0.011 nan 4.420 nan 0.000 0.266 255 P C -0.390 176.908 177.300 -0.004 0.000 1.195 255 P CA 0.219 63.093 63.100 -0.376 0.000 0.768 255 P CB 0.317 31.533 31.700 -0.806 0.000 0.838 256 D N 0.659 121.133 120.400 0.123 0.000 2.837 256 D HA -0.230 4.410 4.640 -0.000 0.000 0.230 256 D C 0.758 177.112 176.300 0.090 0.000 1.152 256 D CA 0.803 54.865 54.000 0.103 0.000 0.736 256 D CB -1.744 39.077 40.800 0.035 0.000 1.084 256 D HN 0.555 nan 8.370 nan 0.000 0.429 257 F N -2.120 117.817 119.950 -0.021 0.000 2.293 257 F HA 0.010 4.537 4.527 -0.000 0.000 0.300 257 F C 2.157 177.902 175.800 -0.091 0.000 1.086 257 F CA 0.235 58.172 58.000 -0.104 0.000 1.375 257 F CB -0.866 38.023 39.000 -0.186 0.000 1.045 257 F HN 0.021 nan 8.300 nan 0.000 0.516 258 W N 1.656 122.618 121.300 -0.563 0.000 2.350 258 W HA -0.169 4.491 4.660 -0.000 0.000 0.289 258 W C 1.850 178.209 176.519 -0.267 0.000 1.215 258 W CA 1.379 58.464 57.345 -0.434 0.000 1.236 258 W CB -0.311 28.896 29.460 -0.422 0.000 1.130 258 W HN 0.102 nan 8.180 nan 0.000 0.541 259 D N -1.258 119.151 120.400 0.015 0.000 2.379 259 D HA 0.079 4.719 4.640 -0.000 0.000 0.218 259 D C 2.138 178.412 176.300 -0.043 0.000 1.006 259 D CA 1.025 55.010 54.000 -0.025 0.000 0.893 259 D CB -0.345 40.455 40.800 -0.001 0.000 1.019 259 D HN 0.103 nan 8.370 nan 0.000 0.503 260 A N 0.884 123.697 122.820 -0.012 0.000 1.970 260 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 260 A C 1.912 179.490 177.584 -0.010 0.000 1.170 260 A CA 0.955 52.990 52.037 -0.003 0.000 0.645 260 A CB -0.114 18.899 19.000 0.023 0.000 0.816 260 A HN 0.048 nan 8.150 nan 0.000 0.447 261 M N 0.787 120.388 119.600 0.002 0.000 2.428 261 M HA 0.085 4.565 4.480 -0.000 0.000 0.239 261 M C 0.487 176.693 176.300 -0.157 0.000 1.121 261 M CA 0.514 55.833 55.300 0.030 0.000 1.019 261 M CB -0.992 31.765 32.600 0.262 0.000 1.485 261 M HN 0.455 nan 8.290 nan 0.000 0.484 262 T N -0.302 114.056 114.554 -0.327 0.000 2.922 262 T HA 0.590 4.940 4.350 -0.000 0.000 0.285 262 T C -2.527 172.046 174.700 -0.212 0.000 1.005 262 T CA -1.623 60.186 62.100 -0.486 0.000 1.061 262 T CB 0.840 69.364 68.868 -0.574 0.000 1.007 262 T HN -0.013 nan 8.240 nan 0.000 0.502 263 P HA 0.223 nan 4.420 nan 0.000 0.271 263 P C 0.094 177.342 177.300 -0.087 0.000 1.216 263 P CA -0.507 62.513 63.100 -0.133 0.000 0.771 263 P CB 0.174 31.876 31.700 0.002 0.000 0.864 264 F N 0.323 120.268 119.950 -0.008 0.000 2.333 264 F HA -0.084 4.443 4.527 -0.000 0.000 0.300 264 F C 1.340 176.943 175.800 -0.329 0.000 1.083 264 F CA 1.254 59.141 58.000 -0.189 0.000 1.395 264 F CB -0.805 38.032 39.000 -0.272 0.000 1.056 264 F HN 0.401 nan 8.300 nan 0.000 0.529 265 Y N -0.540 119.877 120.300 0.196 0.000 2.571 265 Y HA 0.268 4.818 4.550 -0.000 0.000 0.275 265 Y C 0.353 176.265 175.900 0.020 0.000 1.179 265 Y CA -0.337 57.834 58.100 0.118 0.000 1.242 265 Y CB -0.407 38.145 38.460 0.153 0.000 1.126 265 Y HN -0.012 nan 8.280 nan 0.000 0.524 266 Q N 0.153 119.992 119.800 0.065 0.000 2.342 266 Q HA 0.421 4.761 4.340 -0.000 0.000 0.267 266 Q C -0.898 175.031 176.000 -0.118 0.000 1.038 266 Q CA -0.641 55.149 55.803 -0.022 0.000 0.832 266 Q CB 2.307 31.039 28.738 -0.010 0.000 1.323 266 Q HN 0.317 nan 8.270 nan 0.000 0.448 267 N N 0.000 118.580 118.700 -0.200 0.000 1.763 267 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 267 N CA 0.000 52.893 53.050 -0.262 0.000 0.885 267 N CB 0.000 38.039 38.487 -0.747 0.000 1.341 267 N HN 0.000 nan 8.380 nan 0.000 0.667