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 3h2o_1_A DATA FIRST_RESID 2 DATA SEQUENCE KWDYDLRCGE YTLNLNEKTL IMGILNVTPD SFSDGGSYNE VDAAVRHAKE DATA SEQUENCE MRDEGAHIID IGXXXXXXXX XKVSVEEEIK RVVPMIQAVS KEVKLPISID DATA SEQUENCE TYKAEVAKQA IEAGAHIIND IWGAKAEPKI AEVAAHYDVP IILMHNRDNM DATA SEQUENCE NYRNLMADMI ADLYDSIKIA KDAGVRDENI ILDPGIGFAK TPEQNLEAMR DATA SEQUENCE NLEQLNVLGY PVLLGTSRKS FIGHVLDLPV EERLEGTGAT VCLGIEKGCE DATA SEQUENCE FVRVHDVKEM SRMAKMMDAM IGK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.475 176.600 -0.209 0.000 0.988 2 K CA 0.000 56.209 56.287 -0.130 0.000 0.838 2 K CB 0.000 32.403 32.500 -0.162 0.000 1.064 3 W N 4.740 126.032 121.300 -0.014 0.000 2.261 3 W HA 0.277 4.937 4.660 -0.000 0.000 0.323 3 W C 0.891 177.426 176.519 0.028 0.000 1.243 3 W CA 0.301 57.653 57.345 0.011 0.000 1.210 3 W CB 0.736 30.136 29.460 -0.101 0.000 1.149 3 W HN 0.189 nan 8.180 nan 0.000 0.562 4 D N 1.938 122.528 120.400 0.316 0.000 2.501 4 D HA 0.021 4.660 4.640 0.000 0.000 0.226 4 D C -0.605 175.872 176.300 0.295 0.000 1.198 4 D CA -0.204 53.928 54.000 0.221 0.000 0.830 4 D CB -0.203 40.687 40.800 0.149 0.000 1.014 4 D HN 0.452 nan 8.370 nan 0.000 0.496 5 Y N -0.755 119.658 120.300 0.188 0.000 2.553 5 Y HA 0.616 5.166 4.550 0.000 0.000 0.347 5 Y C -1.393 174.573 175.900 0.111 0.000 1.019 5 Y CA -1.172 57.012 58.100 0.141 0.000 1.032 5 Y CB 1.529 40.083 38.460 0.155 0.000 1.284 5 Y HN -0.378 nan 8.280 nan 0.000 0.466 6 D N 2.194 122.593 120.400 -0.002 0.000 2.326 6 D HA 0.330 4.970 4.640 0.000 0.000 0.251 6 D C -0.768 175.495 176.300 -0.063 0.000 1.023 6 D CA -0.446 53.481 54.000 -0.120 0.000 0.966 6 D CB 2.102 42.892 40.800 -0.017 0.000 1.156 6 D HN 0.703 nan 8.370 nan 0.000 0.494 7 L N 1.531 122.709 121.223 -0.075 0.000 2.796 7 L HA 0.210 4.550 4.340 0.000 0.000 0.235 7 L C 0.836 177.752 176.870 0.076 0.000 1.344 7 L CA -0.034 54.825 54.840 0.033 0.000 1.245 7 L CB -1.021 41.059 42.059 0.036 0.000 1.556 7 L HN 0.402 nan 8.230 nan 0.000 0.423 8 R N 1.097 121.653 120.500 0.093 0.000 2.695 8 R HA 0.066 4.406 4.340 0.000 0.000 0.304 8 R C 0.212 176.572 176.300 0.100 0.000 0.836 8 R CA 0.875 57.030 56.100 0.093 0.000 1.135 8 R CB -1.777 28.580 30.300 0.094 0.000 0.882 8 R HN 0.719 nan 8.270 nan 0.000 0.413 9 C N 1.348 120.711 119.300 0.105 0.000 3.384 9 C HA 0.757 5.217 4.460 0.000 0.000 0.294 9 C C 1.098 176.179 174.990 0.151 0.000 1.062 9 C CA -0.465 58.632 59.018 0.132 0.000 1.325 9 C CB -0.261 27.570 27.740 0.151 0.000 1.793 9 C HN 2.461 nan 8.230 nan 0.000 0.563 10 G N 3.697 112.549 108.800 0.087 0.000 2.531 10 G HA2 -0.273 3.687 3.960 0.000 0.000 0.274 10 G HA3 -0.273 3.687 3.960 0.000 0.000 0.274 10 G C 0.615 175.478 174.900 -0.062 0.000 1.159 10 G CA 0.763 45.879 45.100 0.027 0.000 0.969 10 G HN 0.973 nan 8.290 nan 0.000 0.554 11 E N -0.199 119.876 120.200 -0.208 0.000 2.333 11 E HA 0.091 4.441 4.350 0.000 0.000 0.198 11 E C 0.870 177.274 176.600 -0.327 0.000 1.007 11 E CA 1.208 57.410 56.400 -0.330 0.000 0.845 11 E CB -0.125 29.271 29.700 -0.507 0.000 0.766 11 E HN 0.626 nan 8.360 nan 0.000 0.507 12 Y N 0.288 120.603 120.300 0.025 0.000 2.675 12 Y HA 0.558 5.108 4.550 0.000 0.000 0.328 12 Y C 0.044 175.944 175.900 0.000 0.000 1.092 12 Y CA -1.347 56.745 58.100 -0.014 0.000 1.190 12 Y CB 2.069 40.484 38.460 -0.076 0.000 1.350 12 Y HN -0.296 nan 8.280 nan 0.000 0.525 13 T N 1.506 116.166 114.554 0.176 0.000 3.435 13 T HA 0.443 4.793 4.350 0.000 0.000 0.344 13 T C -1.365 173.347 174.700 0.020 0.000 1.211 13 T CA -0.767 61.380 62.100 0.079 0.000 1.104 13 T CB 0.622 69.522 68.868 0.054 0.000 1.196 13 T HN 0.415 nan 8.240 nan 0.000 0.471 14 L N 2.610 123.827 121.223 -0.011 0.000 2.329 14 L HA 0.682 5.022 4.340 0.000 0.000 0.279 14 L C -0.182 176.606 176.870 -0.136 0.000 1.014 14 L CA -1.007 53.789 54.840 -0.073 0.000 0.814 14 L CB 1.672 43.714 42.059 -0.029 0.000 1.257 14 L HN 0.538 nan 8.230 nan 0.000 0.424 15 N N 1.816 120.412 118.700 -0.173 0.000 2.417 15 N HA 0.387 5.127 4.740 0.000 0.000 0.274 15 N C 0.318 175.689 175.510 -0.231 0.000 0.987 15 N CA -0.426 52.519 53.050 -0.174 0.000 0.912 15 N CB 1.429 39.845 38.487 -0.119 0.000 1.177 15 N HN 0.616 nan 8.380 nan 0.000 0.490 16 L N 2.138 123.203 121.223 -0.265 0.000 2.446 16 L HA 0.114 4.454 4.340 0.000 0.000 0.219 16 L C 0.996 177.773 176.870 -0.154 0.000 1.116 16 L CA 0.314 54.937 54.840 -0.361 0.000 0.844 16 L CB -0.094 41.559 42.059 -0.677 0.000 0.970 16 L HN 0.565 nan 8.230 nan 0.000 0.457 17 N N -0.135 118.535 118.700 -0.050 0.000 2.368 17 N HA -0.150 4.590 4.740 0.000 0.000 0.176 17 N C 1.657 177.149 175.510 -0.029 0.000 1.021 17 N CA 0.689 53.753 53.050 0.023 0.000 0.888 17 N CB 0.095 38.611 38.487 0.047 0.000 0.995 17 N HN 0.383 nan 8.380 nan 0.000 0.437 18 E N 1.344 121.502 120.200 -0.070 0.000 2.106 18 E HA -0.112 4.238 4.350 0.000 0.000 0.192 18 E C -0.332 176.221 176.600 -0.078 0.000 0.984 18 E CA 0.905 57.263 56.400 -0.071 0.000 0.806 18 E CB 0.248 29.898 29.700 -0.083 0.000 0.750 18 E HN 0.406 nan 8.360 nan 0.000 0.458 19 K N -1.172 119.159 120.400 -0.115 0.000 2.660 19 K HA 0.225 4.545 4.320 0.000 0.000 0.285 19 K C -1.192 175.321 176.600 -0.145 0.000 0.997 19 K CA -0.694 55.532 56.287 -0.102 0.000 0.861 19 K CB 0.814 33.257 32.500 -0.095 0.000 1.469 19 K HN -0.239 nan 8.250 nan 0.000 0.395 20 T N 1.890 116.388 114.554 -0.093 0.000 2.908 20 T HA 0.109 4.459 4.350 0.000 0.000 0.301 20 T C 0.141 174.807 174.700 -0.055 0.000 1.019 20 T CA -0.199 61.840 62.100 -0.100 0.000 1.152 20 T CB 0.015 68.864 68.868 -0.032 0.000 0.966 20 T HN 0.303 nan 8.240 nan 0.000 0.540 21 L N 4.089 125.235 121.223 -0.127 0.000 2.265 21 L HA 0.448 4.788 4.340 0.000 0.000 0.289 21 L C -0.054 176.960 176.870 0.241 0.000 1.033 21 L CA -0.712 54.147 54.840 0.032 0.000 0.814 21 L CB 0.909 42.851 42.059 -0.195 0.000 1.203 21 L HN 0.587 nan 8.230 nan 0.000 0.423 22 I N 4.354 125.136 120.570 0.352 0.000 2.342 22 I HA 0.256 4.426 4.170 0.000 0.000 0.291 22 I C 0.279 176.444 176.117 0.079 0.000 1.010 22 I CA 0.104 61.469 61.300 0.109 0.000 1.308 22 I CB 1.531 39.500 38.000 -0.052 0.000 1.400 22 I HN 0.587 nan 8.210 nan 0.000 0.488 23 M N 6.373 126.016 119.600 0.071 0.000 2.180 23 M HA 0.591 5.071 4.480 0.000 0.000 0.350 23 M C -0.201 176.080 176.300 -0.032 0.000 1.125 23 M CA -0.288 55.025 55.300 0.022 0.000 1.031 23 M CB 1.107 33.720 32.600 0.020 0.000 1.623 23 M HN 0.635 nan 8.290 nan 0.000 0.451 24 G N 5.836 114.600 108.800 -0.059 0.000 2.335 24 G HA2 0.565 4.525 3.960 0.000 0.000 0.316 24 G HA3 0.565 4.525 3.960 0.000 0.000 0.316 24 G C -0.645 174.214 174.900 -0.069 0.000 1.129 24 G CA -0.806 44.248 45.100 -0.077 0.000 0.899 24 G HN 0.853 nan 8.290 nan 0.000 0.448 25 I N 2.542 123.085 120.570 -0.045 0.000 2.347 25 I HA 0.064 4.234 4.170 0.000 0.000 0.294 25 I C 0.254 176.406 176.117 0.059 0.000 1.090 25 I CA -0.444 60.861 61.300 0.008 0.000 1.314 25 I CB 0.961 38.964 38.000 0.006 0.000 1.423 25 I HN 0.211 nan 8.210 nan 0.000 0.503 26 L N 8.470 129.695 121.223 0.003 0.000 2.500 26 L HA 0.054 4.394 4.340 0.000 0.000 0.272 26 L C 0.327 177.275 176.870 0.130 0.000 1.149 26 L CA 0.161 55.027 54.840 0.043 0.000 0.897 26 L CB -0.126 41.930 42.059 -0.004 0.000 1.178 26 L HN 0.633 nan 8.230 nan 0.000 0.473 27 N N 4.498 123.329 118.700 0.218 0.000 2.406 27 N HA 0.078 4.818 4.740 0.000 0.000 0.251 27 N C -0.295 175.271 175.510 0.094 0.000 1.069 27 N CA -0.668 52.470 53.050 0.147 0.000 0.947 27 N CB 1.326 39.883 38.487 0.117 0.000 1.111 27 N HN 0.288 nan 8.380 nan 0.000 0.497 28 V N 0.192 120.145 119.914 0.065 0.000 3.067 28 V HA 0.240 4.360 4.120 0.000 0.000 0.388 28 V C 1.579 177.687 176.094 0.024 0.000 1.330 28 V CA -0.255 62.071 62.300 0.043 0.000 1.501 28 V CB -1.974 29.871 31.823 0.037 0.000 1.382 28 V HN 0.849 nan 8.190 nan 0.000 0.532 29 T N 3.012 117.574 114.554 0.014 0.000 2.656 29 T HA 0.191 4.541 4.350 0.000 0.000 0.258 29 T C -1.690 173.008 174.700 -0.002 0.000 1.020 29 T CA 0.064 62.163 62.100 -0.002 0.000 1.191 29 T CB -0.379 68.477 68.868 -0.019 0.000 1.004 29 T HN 0.440 nan 8.240 nan 0.000 0.498 30 P HA 0.501 nan 4.420 nan 0.000 0.300 30 P C -0.415 176.884 177.300 -0.002 0.000 1.356 30 P CA -0.367 62.733 63.100 0.001 0.000 0.823 30 P CB 0.395 32.098 31.700 0.005 0.000 0.934 31 D N 2.007 122.406 120.400 -0.002 0.000 2.422 31 D HA 0.084 4.724 4.640 0.000 0.000 0.263 31 D C 1.420 177.722 176.300 0.004 0.000 1.334 31 D CA 0.453 54.453 54.000 -0.000 0.000 1.105 31 D CB -0.272 40.529 40.800 0.001 0.000 1.107 31 D HN 0.374 nan 8.370 nan 0.000 0.522 32 S N -0.156 115.546 115.700 0.003 0.000 2.370 32 S HA -0.170 4.300 4.470 0.000 0.000 0.226 32 S C 2.354 176.958 174.600 0.006 0.000 1.033 32 S CA 1.890 60.093 58.200 0.005 0.000 1.011 32 S CB -1.040 62.163 63.200 0.004 0.000 0.852 32 S HN 1.438 nan 8.310 nan 0.000 0.457 33 F N 1.393 121.347 119.950 0.007 0.000 2.411 33 F HA 0.318 4.845 4.527 0.000 0.000 0.299 33 F C 1.587 177.394 175.800 0.010 0.000 1.077 33 F CA 0.910 58.916 58.000 0.009 0.000 1.439 33 F CB -1.021 37.985 39.000 0.010 0.000 1.085 33 F HN 0.587 nan 8.300 nan 0.000 0.564 34 S N -0.756 114.950 115.700 0.011 0.000 2.599 34 S HA 0.449 4.919 4.470 0.000 0.000 0.294 34 S C 0.530 175.135 174.600 0.009 0.000 1.094 34 S CA 0.013 58.220 58.200 0.011 0.000 0.931 34 S CB 1.441 64.650 63.200 0.016 0.000 1.093 34 S HN 0.446 nan 8.310 nan 0.000 0.488 35 D N 1.918 122.323 120.400 0.008 0.000 2.338 35 D HA 0.184 4.824 4.640 0.000 0.000 0.208 35 D C 1.032 177.335 176.300 0.006 0.000 0.997 35 D CA 0.194 54.198 54.000 0.006 0.000 0.880 35 D CB -0.225 40.577 40.800 0.005 0.000 0.980 35 D HN 0.511 nan 8.370 nan 0.000 0.509 36 G N -0.049 108.756 108.800 0.009 0.000 2.938 36 G HA2 0.421 4.381 3.960 0.000 0.000 0.258 36 G HA3 0.421 4.381 3.960 0.000 0.000 0.258 36 G C 0.516 175.426 174.900 0.016 0.000 1.356 36 G CA -0.400 44.706 45.100 0.010 0.000 1.052 36 G HN 0.081 nan 8.290 nan 0.000 0.550 37 G N 0.526 109.338 108.800 0.020 0.000 3.100 37 G HA2 0.275 4.235 3.960 0.000 0.000 0.246 37 G HA3 0.275 4.235 3.960 0.000 0.000 0.246 37 G C 0.736 175.665 174.900 0.049 0.000 0.898 37 G CA 0.384 45.502 45.100 0.030 0.000 1.934 37 G HN 0.524 nan 8.290 nan 0.000 0.600 38 S N -0.737 114.990 115.700 0.045 0.000 2.558 38 S HA -0.149 4.321 4.470 0.000 0.000 0.297 38 S C 1.205 175.867 174.600 0.102 0.000 1.283 38 S CA -0.286 57.954 58.200 0.067 0.000 1.044 38 S CB 0.288 63.513 63.200 0.041 0.000 0.789 38 S HN 0.521 nan 8.310 nan 0.000 0.500 39 Y N 4.005 124.308 120.300 0.005 0.000 2.128 39 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 39 Y C 2.027 177.931 175.900 0.008 0.000 1.154 39 Y CA 2.166 60.270 58.100 0.006 0.000 1.149 39 Y CB -0.479 37.985 38.460 0.005 0.000 0.976 39 Y HN 0.703 nan 8.280 nan 0.000 0.505 40 N N 0.373 119.008 118.700 -0.108 0.000 2.058 40 N HA -0.232 4.508 4.740 0.000 0.000 0.191 40 N C 1.904 177.311 175.510 -0.173 0.000 1.037 40 N CA 1.614 54.545 53.050 -0.198 0.000 0.848 40 N CB -0.670 37.779 38.487 -0.064 0.000 1.021 40 N HN 0.531 nan 8.380 nan 0.000 0.422 41 E N 0.728 120.880 120.200 -0.081 0.000 2.086 41 E HA -0.200 4.150 4.350 0.000 0.000 0.205 41 E C 1.894 178.455 176.600 -0.066 0.000 1.027 41 E CA 1.613 57.983 56.400 -0.051 0.000 0.830 41 E CB 0.169 29.859 29.700 -0.016 0.000 0.751 41 E HN 0.091 nan 8.360 nan 0.000 0.456 42 V N 1.052 120.916 119.914 -0.082 0.000 2.300 42 V HA -0.193 3.927 4.120 0.000 0.000 0.241 42 V C 2.319 178.346 176.094 -0.111 0.000 1.034 42 V CA 1.765 64.027 62.300 -0.064 0.000 1.021 42 V CB -0.650 31.159 31.823 -0.023 0.000 0.662 42 V HN 0.412 nan 8.190 nan 0.000 0.458 43 D N 1.028 121.280 120.400 -0.246 0.000 2.192 43 D HA -0.310 4.330 4.640 0.000 0.000 0.189 43 D C 2.022 178.224 176.300 -0.164 0.000 1.007 43 D CA 2.273 56.096 54.000 -0.295 0.000 0.859 43 D CB 0.136 40.503 40.800 -0.721 0.000 0.936 43 D HN 0.396 nan 8.370 nan 0.000 0.447 44 A N 0.731 123.456 122.820 -0.159 0.000 1.972 44 A HA 0.017 4.337 4.320 0.000 0.000 0.219 44 A C 2.421 180.000 177.584 -0.009 0.000 1.169 44 A CA 2.358 54.346 52.037 -0.082 0.000 0.635 44 A CB -0.633 18.318 19.000 -0.082 0.000 0.810 44 A HN 0.435 nan 8.150 nan 0.000 0.446 45 A N -0.646 122.171 122.820 -0.006 0.000 1.874 45 A HA 0.089 4.409 4.320 0.000 0.000 0.214 45 A C 2.127 179.735 177.584 0.039 0.000 1.189 45 A CA 1.460 53.523 52.037 0.043 0.000 0.615 45 A CB -0.864 18.148 19.000 0.020 0.000 0.830 45 A HN 0.402 nan 8.150 nan 0.000 0.443 46 V N 0.443 120.360 119.914 0.005 0.000 2.594 46 V HA -0.242 3.878 4.120 0.000 0.000 0.253 46 V C 2.482 178.585 176.094 0.015 0.000 1.069 46 V CA 1.995 64.298 62.300 0.004 0.000 1.082 46 V CB -0.940 30.883 31.823 -0.000 0.000 0.680 46 V HN 0.477 nan 8.190 nan 0.000 0.469 47 R N -1.072 119.442 120.500 0.024 0.000 2.189 47 R HA -0.087 4.253 4.340 0.000 0.000 0.218 47 R C 2.166 178.522 176.300 0.094 0.000 1.074 47 R CA 1.217 57.339 56.100 0.036 0.000 0.991 47 R CB -0.236 30.073 30.300 0.013 0.000 0.883 47 R HN 0.708 nan 8.270 nan 0.000 0.457 48 H N -0.856 118.200 119.070 -0.023 0.000 2.681 48 H HA 0.224 4.780 4.556 0.000 0.000 0.268 48 H C 1.673 176.993 175.328 -0.015 0.000 0.967 48 H CA 0.536 56.573 56.048 -0.018 0.000 1.233 48 H CB 0.540 30.293 29.762 -0.016 0.000 1.445 48 H HN 0.153 nan 8.280 nan 0.000 0.494 49 A N 1.773 124.518 122.820 -0.125 0.000 1.855 49 A HA -0.130 4.190 4.320 0.000 0.000 0.215 49 A C 2.531 180.058 177.584 -0.095 0.000 1.191 49 A CA 2.238 54.175 52.037 -0.166 0.000 0.613 49 A CB -1.112 17.831 19.000 -0.096 0.000 0.829 49 A HN 0.491 nan 8.150 nan 0.000 0.442 50 K N 0.098 120.475 120.400 -0.038 0.000 2.173 50 K HA -0.226 4.094 4.320 0.000 0.000 0.207 50 K C 1.839 178.426 176.600 -0.023 0.000 1.046 50 K CA 2.079 58.352 56.287 -0.023 0.000 0.929 50 K CB -0.868 31.631 32.500 -0.002 0.000 0.720 50 K HN 0.753 nan 8.250 nan 0.000 0.453 51 E N -0.567 119.630 120.200 -0.005 0.000 2.031 51 E HA -0.094 4.256 4.350 0.000 0.000 0.193 51 E C 2.338 178.925 176.600 -0.021 0.000 0.994 51 E CA 1.515 57.923 56.400 0.015 0.000 0.800 51 E CB -0.137 29.617 29.700 0.090 0.000 0.752 51 E HN 0.635 nan 8.360 nan 0.000 0.447 52 M N -0.033 119.526 119.600 -0.068 0.000 2.175 52 M HA -0.137 4.343 4.480 0.000 0.000 0.264 52 M C 2.423 178.662 176.300 -0.102 0.000 1.063 52 M CA 0.986 56.226 55.300 -0.099 0.000 1.119 52 M CB -0.252 32.245 32.600 -0.172 0.000 1.377 52 M HN 0.021 nan 8.290 nan 0.000 0.415 53 R N 0.985 121.428 120.500 -0.094 0.000 2.113 53 R HA -0.207 4.133 4.340 0.000 0.000 0.244 53 R C 1.169 177.425 176.300 -0.075 0.000 1.142 53 R CA 2.107 58.155 56.100 -0.088 0.000 0.953 53 R CB -0.379 29.881 30.300 -0.066 0.000 0.860 53 R HN 0.379 nan 8.270 nan 0.000 0.438 54 D N 0.212 120.581 120.400 -0.052 0.000 2.350 54 D HA -0.098 4.542 4.640 0.000 0.000 0.216 54 D C 1.135 177.409 176.300 -0.043 0.000 0.968 54 D CA 0.753 54.730 54.000 -0.038 0.000 0.894 54 D CB 0.055 40.843 40.800 -0.020 0.000 0.909 54 D HN 0.405 nan 8.370 nan 0.000 0.520 55 E N -0.397 119.767 120.200 -0.059 0.000 2.472 55 E HA 0.183 4.533 4.350 0.000 0.000 0.196 55 E C 1.367 177.914 176.600 -0.088 0.000 1.033 55 E CA 0.374 56.740 56.400 -0.057 0.000 0.886 55 E CB 0.952 30.624 29.700 -0.046 0.000 0.944 55 E HN 0.280 nan 8.360 nan 0.000 0.492 56 G N 1.254 109.973 108.800 -0.135 0.000 2.154 56 G HA2 -0.174 3.786 3.960 0.000 0.000 0.186 56 G HA3 -0.174 3.786 3.960 0.000 0.000 0.186 56 G C 0.313 174.919 174.900 -0.490 0.000 1.000 56 G CA -0.080 44.892 45.100 -0.213 0.000 0.664 56 G HN 0.442 nan 8.290 nan 0.000 0.513 57 A N -0.093 122.495 122.820 -0.387 0.000 2.328 57 A HA 0.734 5.054 4.320 0.000 0.000 0.284 57 A C 0.525 177.847 177.584 -0.438 0.000 1.160 57 A CA 0.300 52.089 52.037 -0.413 0.000 0.818 57 A CB 0.261 19.136 19.000 -0.208 0.000 1.087 57 A HN 0.610 nan 8.150 nan 0.000 0.504 58 H N 1.128 120.162 119.070 -0.060 0.000 2.652 58 H HA 0.475 5.031 4.556 0.000 0.000 0.274 58 H C -0.554 174.716 175.328 -0.096 0.000 1.021 58 H CA 0.172 56.168 56.048 -0.086 0.000 1.187 58 H CB 0.162 29.883 29.762 -0.068 0.000 1.505 58 H HN 0.526 nan 8.280 nan 0.000 0.530 59 I N 1.066 121.641 120.570 0.007 0.000 2.787 59 I HA 0.204 4.374 4.170 0.000 0.000 0.294 59 I C -1.262 174.826 176.117 -0.049 0.000 1.365 59 I CA -1.008 60.276 61.300 -0.026 0.000 1.029 59 I CB 3.048 41.057 38.000 0.014 0.000 1.313 59 I HN -0.075 nan 8.210 nan 0.000 0.431 60 I N 2.803 123.342 120.570 -0.052 0.000 2.339 60 I HA 0.296 4.466 4.170 0.000 0.000 0.290 60 I C -0.591 175.508 176.117 -0.031 0.000 0.994 60 I CA -0.140 61.127 61.300 -0.055 0.000 1.191 60 I CB 1.252 39.215 38.000 -0.062 0.000 1.343 60 I HN 0.574 nan 8.210 nan 0.000 0.458 61 D N 6.946 127.325 120.400 -0.034 0.000 2.280 61 D HA 0.437 5.077 4.640 0.000 0.000 0.243 61 D C -0.348 175.949 176.300 -0.005 0.000 1.129 61 D CA -0.167 53.822 54.000 -0.020 0.000 0.848 61 D CB 0.919 41.705 40.800 -0.024 0.000 1.107 61 D HN 0.312 nan 8.370 nan 0.000 0.471 62 I N 3.823 124.394 120.570 0.002 0.000 2.460 62 I HA 0.363 4.533 4.170 0.000 0.000 0.277 62 I C 1.088 177.213 176.117 0.012 0.000 1.057 62 I CA -0.855 60.451 61.300 0.009 0.000 1.179 62 I CB 1.231 39.234 38.000 0.006 0.000 1.329 62 I HN 0.338 nan 8.210 nan 0.000 0.478 74 V N 1.035 120.984 119.914 0.058 0.000 2.969 74 V HA 0.676 4.796 4.120 0.000 0.000 0.304 74 V C 0.439 176.545 176.094 0.020 0.000 1.192 74 V CA -0.416 61.904 62.300 0.033 0.000 0.962 74 V CB 2.074 33.913 31.823 0.027 0.000 1.045 74 V HN 1.223 nan 8.190 nan 0.000 0.428 75 S N 2.597 118.303 115.700 0.010 0.000 2.568 75 S HA 0.145 4.615 4.470 0.000 0.000 0.282 75 S C 1.381 175.974 174.600 -0.012 0.000 1.338 75 S CA 0.169 58.370 58.200 0.002 0.000 1.045 75 S CB 1.270 64.471 63.200 0.001 0.000 0.873 75 S HN 0.948 nan 8.310 nan 0.000 0.516 76 V N 3.477 123.381 119.914 -0.017 0.000 2.219 76 V HA -0.121 3.999 4.120 0.000 0.000 0.248 76 V C 2.565 178.644 176.094 -0.026 0.000 1.053 76 V CA 1.907 64.189 62.300 -0.031 0.000 1.009 76 V CB -1.469 30.340 31.823 -0.024 0.000 0.636 76 V HN 0.804 nan 8.190 nan 0.000 0.445 77 E N 0.559 120.749 120.200 -0.016 0.000 2.108 77 E HA -0.266 4.084 4.350 0.000 0.000 0.203 77 E C 2.234 178.826 176.600 -0.014 0.000 1.022 77 E CA 2.220 58.612 56.400 -0.013 0.000 0.823 77 E CB -0.453 29.242 29.700 -0.008 0.000 0.744 77 E HN 0.833 nan 8.360 nan 0.000 0.456 78 E N -0.218 119.975 120.200 -0.012 0.000 2.038 78 E HA -0.215 4.135 4.350 0.000 0.000 0.195 78 E C 2.279 178.870 176.600 -0.015 0.000 1.000 78 E CA 1.555 57.949 56.400 -0.010 0.000 0.803 78 E CB -0.274 29.422 29.700 -0.006 0.000 0.750 78 E HN 0.495 nan 8.360 nan 0.000 0.448 79 E N 1.297 121.482 120.200 -0.025 0.000 2.171 79 E HA -0.191 4.159 4.350 0.000 0.000 0.197 79 E C 1.828 178.409 176.600 -0.033 0.000 0.997 79 E CA 1.533 57.913 56.400 -0.035 0.000 0.810 79 E CB -0.886 28.779 29.700 -0.060 0.000 0.738 79 E HN 0.309 nan 8.360 nan 0.000 0.467 80 I N -0.356 120.197 120.570 -0.030 0.000 2.333 80 I HA -0.125 4.045 4.170 0.000 0.000 0.246 80 I C 2.607 178.713 176.117 -0.018 0.000 1.106 80 I CA 1.384 62.668 61.300 -0.026 0.000 1.411 80 I CB 0.040 38.025 38.000 -0.025 0.000 1.082 80 I HN 0.124 nan 8.210 nan 0.000 0.420 81 K N 0.124 120.516 120.400 -0.013 0.000 2.116 81 K HA -0.030 4.290 4.320 0.000 0.000 0.203 81 K C 2.274 178.871 176.600 -0.005 0.000 1.052 81 K CA 0.477 56.760 56.287 -0.007 0.000 0.952 81 K CB -0.042 32.456 32.500 -0.004 0.000 0.729 81 K HN 0.080 nan 8.250 nan 0.000 0.446 82 R N 0.560 121.056 120.500 -0.007 0.000 2.112 82 R HA -0.158 4.182 4.340 0.000 0.000 0.242 82 R C 2.110 178.407 176.300 -0.005 0.000 1.137 82 R CA 1.560 57.657 56.100 -0.005 0.000 0.944 82 R CB -0.586 29.709 30.300 -0.008 0.000 0.857 82 R HN 0.124 nan 8.270 nan 0.000 0.435 83 V N -0.425 119.483 119.914 -0.011 0.000 3.572 83 V HA -0.005 4.115 4.120 0.000 0.000 0.260 83 V C 1.905 177.991 176.094 -0.014 0.000 1.324 83 V CA 0.263 62.556 62.300 -0.012 0.000 1.068 83 V CB 0.785 32.596 31.823 -0.019 0.000 0.837 83 V HN -0.003 nan 8.190 nan 0.000 0.450 84 V N 1.868 121.771 119.914 -0.018 0.000 2.626 84 V HA -0.041 4.079 4.120 0.000 0.000 0.252 84 V C -0.358 175.729 176.094 -0.011 0.000 1.067 84 V CA 2.324 64.612 62.300 -0.020 0.000 1.081 84 V CB -1.227 30.582 31.823 -0.024 0.000 0.686 84 V HN 0.558 nan 8.190 nan 0.000 0.468 85 P HA 0.048 nan 4.420 nan 0.000 0.245 85 P C 1.707 179.012 177.300 0.009 0.000 1.203 85 P CA 0.907 64.010 63.100 0.006 0.000 0.792 85 P CB 0.114 31.821 31.700 0.011 0.000 0.997 86 M N -0.788 118.815 119.600 0.005 0.000 2.216 86 M HA -0.049 4.431 4.480 0.000 0.000 0.264 86 M C 2.487 178.792 176.300 0.009 0.000 1.080 86 M CA 1.386 56.691 55.300 0.008 0.000 1.153 86 M CB -0.925 31.678 32.600 0.005 0.000 1.356 86 M HN -0.108 nan 8.290 nan 0.000 0.432 87 I N -0.038 120.534 120.570 0.004 0.000 2.151 87 I HA -0.332 3.838 4.170 0.000 0.000 0.243 87 I C 2.043 178.169 176.117 0.015 0.000 1.080 87 I CA 2.610 63.915 61.300 0.008 0.000 1.339 87 I CB -1.659 36.334 38.000 -0.011 0.000 1.039 87 I HN 0.478 nan 8.210 nan 0.000 0.409 88 Q N -0.028 119.776 119.800 0.006 0.000 2.170 88 Q HA -0.117 4.223 4.340 0.000 0.000 0.203 88 Q C 2.391 178.405 176.000 0.023 0.000 0.976 88 Q CA 1.639 57.447 55.803 0.009 0.000 0.858 88 Q CB -0.224 28.515 28.738 0.002 0.000 0.907 88 Q HN 0.836 nan 8.270 nan 0.000 0.433 89 A N -0.240 122.595 122.820 0.025 0.000 1.840 89 A HA -0.113 4.207 4.320 0.000 0.000 0.214 89 A C 2.138 179.743 177.584 0.034 0.000 1.198 89 A CA 1.452 53.508 52.037 0.031 0.000 0.608 89 A CB -0.763 18.256 19.000 0.031 0.000 0.839 89 A HN 0.273 nan 8.150 nan 0.000 0.443 90 V N 1.408 121.341 119.914 0.031 0.000 2.490 90 V HA -0.229 3.891 4.120 0.000 0.000 0.250 90 V C 2.887 179.015 176.094 0.057 0.000 1.061 90 V CA 2.277 64.596 62.300 0.033 0.000 1.064 90 V CB -1.083 30.753 31.823 0.022 0.000 0.670 90 V HN 0.785 nan 8.190 nan 0.000 0.461 91 S N 1.158 116.902 115.700 0.072 0.000 2.406 91 S HA -0.219 4.251 4.470 0.000 0.000 0.228 91 S C 1.925 176.591 174.600 0.109 0.000 1.020 91 S CA 1.421 59.694 58.200 0.122 0.000 0.965 91 S CB -0.330 62.939 63.200 0.115 0.000 0.798 91 S HN 0.703 nan 8.310 nan 0.000 0.488 92 K N 0.761 121.203 120.400 0.069 0.000 2.361 92 K HA 0.161 4.481 4.320 0.000 0.000 0.196 92 K C 1.634 178.266 176.600 0.054 0.000 1.039 92 K CA 0.678 56.999 56.287 0.057 0.000 1.001 92 K CB 0.158 32.682 32.500 0.040 0.000 0.795 92 K HN 0.151 nan 8.250 nan 0.000 0.495 93 E N 0.107 120.337 120.200 0.050 0.000 2.413 93 E HA 0.105 4.455 4.350 0.000 0.000 0.203 93 E C -0.458 176.164 176.600 0.036 0.000 0.957 93 E CA 0.263 56.687 56.400 0.041 0.000 0.950 93 E CB 1.250 30.970 29.700 0.034 0.000 0.957 93 E HN 0.048 nan 8.360 nan 0.000 0.497 94 V N 1.541 121.479 119.914 0.040 0.000 2.407 94 V HA 0.404 4.524 4.120 0.000 0.000 0.291 94 V C 0.217 176.328 176.094 0.028 0.000 1.018 94 V CA -0.814 61.496 62.300 0.017 0.000 0.842 94 V CB 1.060 32.878 31.823 -0.008 0.000 0.996 94 V HN 0.009 nan 8.190 nan 0.000 0.426 95 K N 5.866 126.271 120.400 0.008 0.000 2.307 95 K HA 0.718 5.038 4.320 0.000 0.000 0.240 95 K C -0.660 175.806 176.600 -0.224 0.000 1.214 95 K CA 0.222 56.528 56.287 0.032 0.000 1.149 95 K CB -0.451 32.081 32.500 0.053 0.000 1.668 95 K HN 0.701 nan 8.250 nan 0.000 0.314 96 L N 0.416 121.444 121.223 -0.325 0.000 2.568 96 L HA 0.552 4.892 4.340 0.000 0.000 0.257 96 L C -2.680 173.909 176.870 -0.468 0.000 1.024 96 L CA -2.545 51.890 54.840 -0.676 0.000 0.854 96 L CB 2.914 44.784 42.059 -0.315 0.000 1.460 96 L HN 0.160 nan 8.230 nan 0.000 0.409 97 P HA 0.327 nan 4.420 nan 0.000 0.274 97 P C -1.137 176.087 177.300 -0.126 0.000 1.231 97 P CA 0.027 62.933 63.100 -0.323 0.000 0.790 97 P CB 1.420 33.042 31.700 -0.130 0.000 0.951 98 I N 1.534 122.136 120.570 0.054 0.000 2.478 98 I HA 0.177 4.347 4.170 0.000 0.000 0.287 98 I C 0.053 176.256 176.117 0.143 0.000 1.042 98 I CA -0.369 61.013 61.300 0.137 0.000 1.067 98 I CB 1.983 40.116 38.000 0.221 0.000 1.233 98 I HN 0.327 nan 8.210 nan 0.000 0.431 99 S N 6.396 122.128 115.700 0.053 0.000 2.472 99 S HA 0.690 5.160 4.470 0.000 0.000 0.303 99 S C -0.654 173.950 174.600 0.005 0.000 1.099 99 S CA -0.739 57.475 58.200 0.023 0.000 1.077 99 S CB 2.146 65.335 63.200 -0.019 0.000 1.031 99 S HN 0.460 nan 8.310 nan 0.000 0.487 100 I N 1.609 122.176 120.570 -0.004 0.000 2.396 100 I HA 0.446 4.616 4.170 0.000 0.000 0.292 100 I C -0.481 175.627 176.117 -0.016 0.000 0.999 100 I CA -0.316 60.976 61.300 -0.014 0.000 1.310 100 I CB 1.181 39.166 38.000 -0.025 0.000 1.404 100 I HN 0.765 nan 8.210 nan 0.000 0.496 101 D N 5.374 125.766 120.400 -0.013 0.000 2.781 101 D HA 0.222 4.862 4.640 0.000 0.000 0.254 101 D C -0.719 175.572 176.300 -0.014 0.000 1.213 101 D CA 0.143 54.141 54.000 -0.004 0.000 0.994 101 D CB -0.006 40.803 40.800 0.014 0.000 1.019 101 D HN 0.597 nan 8.370 nan 0.000 0.514 102 T N 0.166 114.704 114.554 -0.027 0.000 2.916 102 T HA 0.292 4.642 4.350 0.000 0.000 0.292 102 T C 0.378 175.081 174.700 0.005 0.000 1.055 102 T CA -0.659 61.388 62.100 -0.088 0.000 1.009 102 T CB 0.701 69.491 68.868 -0.129 0.000 1.118 102 T HN 0.180 nan 8.240 nan 0.000 0.497 103 Y N 0.795 121.138 120.300 0.073 0.000 2.458 103 Y HA 0.600 5.150 4.550 -0.000 0.000 0.256 103 Y C 0.622 176.547 175.900 0.042 0.000 1.159 103 Y CA -0.737 57.416 58.100 0.089 0.000 1.261 103 Y CB 0.121 38.700 38.460 0.198 0.000 1.119 103 Y HN 0.102 nan 8.280 nan 0.000 0.524 104 K N 1.639 122.001 120.400 -0.065 0.000 2.183 104 K HA 0.540 4.860 4.320 0.000 0.000 0.274 104 K C 0.791 177.394 176.600 0.004 0.000 1.009 104 K CA 0.280 56.558 56.287 -0.014 0.000 0.888 104 K CB 1.713 34.145 32.500 -0.114 0.000 1.078 104 K HN 0.292 nan 8.250 nan 0.000 0.459 105 A N 3.877 126.715 122.820 0.029 0.000 1.929 105 A HA -0.132 4.188 4.320 0.000 0.000 0.216 105 A C 2.094 179.689 177.584 0.018 0.000 1.176 105 A CA 1.987 54.041 52.037 0.028 0.000 0.628 105 A CB -0.524 18.494 19.000 0.031 0.000 0.816 105 A HN 0.823 nan 8.150 nan 0.000 0.444 106 E N -0.423 119.780 120.200 0.005 0.000 2.110 106 E HA -0.081 4.269 4.350 0.000 0.000 0.193 106 E C 1.999 178.592 176.600 -0.012 0.000 0.988 106 E CA 1.684 58.083 56.400 -0.002 0.000 0.804 106 E CB -1.176 28.519 29.700 -0.007 0.000 0.745 106 E HN 0.428 nan 8.360 nan 0.000 0.458 107 V N 0.873 120.770 119.914 -0.029 0.000 2.427 107 V HA -0.080 4.040 4.120 0.000 0.000 0.248 107 V C 2.942 179.012 176.094 -0.039 0.000 1.051 107 V CA 1.644 63.917 62.300 -0.046 0.000 1.048 107 V CB -0.792 30.982 31.823 -0.081 0.000 0.666 107 V HN 0.674 nan 8.190 nan 0.000 0.456 108 A N 0.651 123.458 122.820 -0.021 0.000 1.865 108 A HA -0.246 4.074 4.320 0.000 0.000 0.217 108 A C 2.499 180.067 177.584 -0.028 0.000 1.191 108 A CA 3.086 55.115 52.037 -0.013 0.000 0.623 108 A CB -0.952 18.063 19.000 0.024 0.000 0.826 108 A HN 0.510 nan 8.150 nan 0.000 0.444 109 K N -0.953 119.454 120.400 0.012 0.000 1.988 109 K HA -0.288 4.032 4.320 0.000 0.000 0.221 109 K C 2.008 178.550 176.600 -0.097 0.000 1.053 109 K CA 2.239 58.534 56.287 0.013 0.000 0.959 109 K CB -1.324 31.228 32.500 0.086 0.000 0.728 109 K HN 0.605 nan 8.250 nan 0.000 0.447 110 Q N -0.389 119.376 119.800 -0.058 0.000 2.133 110 Q HA -0.164 4.176 4.340 0.000 0.000 0.208 110 Q C 2.475 178.416 176.000 -0.097 0.000 0.991 110 Q CA 1.943 57.705 55.803 -0.067 0.000 0.867 110 Q CB -0.801 27.911 28.738 -0.044 0.000 0.911 110 Q HN 0.716 nan 8.270 nan 0.000 0.417 111 A N 1.128 123.889 122.820 -0.098 0.000 1.835 111 A HA -0.169 4.151 4.320 0.000 0.000 0.215 111 A C 2.222 179.712 177.584 -0.157 0.000 1.199 111 A CA 1.540 53.517 52.037 -0.100 0.000 0.615 111 A CB -0.891 18.063 19.000 -0.077 0.000 0.838 111 A HN 0.334 nan 8.150 nan 0.000 0.444 112 I N 0.099 120.538 120.570 -0.219 0.000 2.248 112 I HA -0.267 3.903 4.170 0.000 0.000 0.248 112 I C 2.946 178.831 176.117 -0.387 0.000 1.107 112 I CA 1.742 62.840 61.300 -0.337 0.000 1.373 112 I CB -1.006 36.717 38.000 -0.461 0.000 1.055 112 I HN 0.543 nan 8.210 nan 0.000 0.418 113 E N 1.561 121.543 120.200 -0.363 0.000 2.058 113 E HA -0.221 4.129 4.350 0.000 0.000 0.194 113 E C 2.368 178.876 176.600 -0.153 0.000 0.997 113 E CA 1.771 58.027 56.400 -0.239 0.000 0.801 113 E CB -0.984 28.629 29.700 -0.144 0.000 0.746 113 E HN 0.633 nan 8.360 nan 0.000 0.450 114 A N -0.623 122.120 122.820 -0.128 0.000 1.865 114 A HA 0.321 4.641 4.320 0.000 0.000 0.217 114 A C 2.411 179.936 177.584 -0.098 0.000 1.191 114 A CA 2.720 54.705 52.037 -0.087 0.000 0.623 114 A CB -0.295 18.666 19.000 -0.065 0.000 0.826 114 A HN 1.519 nan 8.150 nan 0.000 0.444 115 G N -3.307 105.408 108.800 -0.142 0.000 4.569 115 G HA2 0.462 4.422 3.960 0.000 0.000 0.221 115 G HA3 0.462 4.422 3.960 0.000 0.000 0.221 115 G C 0.127 174.864 174.900 -0.271 0.000 0.778 115 G CA 0.281 45.269 45.100 -0.187 0.000 1.115 115 G HN 1.080 nan 8.290 nan 0.000 0.774 116 A N -0.269 122.423 122.820 -0.212 0.000 2.386 116 A HA 0.684 5.004 4.320 0.000 0.000 0.248 116 A C 0.738 178.171 177.584 -0.250 0.000 1.082 116 A CA 0.647 52.600 52.037 -0.140 0.000 0.789 116 A CB 0.484 19.436 19.000 -0.081 0.000 1.025 116 A HN 0.439 nan 8.150 nan 0.000 0.490 117 H N 0.206 119.267 119.070 -0.015 0.000 2.426 117 H HA 0.438 4.994 4.556 0.000 0.000 0.286 117 H C -0.272 175.057 175.328 0.001 0.000 0.990 117 H CA 0.478 56.529 56.048 0.005 0.000 1.237 117 H CB 0.469 30.266 29.762 0.058 0.000 1.466 117 H HN 0.482 nan 8.280 nan 0.000 0.525 118 I N 1.247 121.886 120.570 0.115 0.000 2.582 118 I HA 0.273 4.443 4.170 0.000 0.000 0.292 118 I C -1.091 175.027 176.117 0.002 0.000 1.066 118 I CA -0.711 60.613 61.300 0.040 0.000 1.053 118 I CB 3.082 41.084 38.000 0.003 0.000 1.241 118 I HN -0.015 nan 8.210 nan 0.000 0.421 119 I N 4.890 125.451 120.570 -0.015 0.000 2.336 119 I HA 0.251 4.421 4.170 0.000 0.000 0.292 119 I C -0.244 175.849 176.117 -0.040 0.000 0.991 119 I CA -0.390 60.899 61.300 -0.019 0.000 1.227 119 I CB 1.271 39.269 38.000 -0.003 0.000 1.366 119 I HN 0.452 nan 8.210 nan 0.000 0.466 120 N N 5.569 124.246 118.700 -0.039 0.000 2.485 120 N HA 0.140 4.880 4.740 0.000 0.000 0.243 120 N C -1.231 174.264 175.510 -0.024 0.000 0.987 120 N CA -0.304 52.715 53.050 -0.051 0.000 0.940 120 N CB 0.703 39.156 38.487 -0.057 0.000 1.122 120 N HN 0.443 nan 8.380 nan 0.000 0.509 121 D N 3.119 123.503 120.400 -0.028 0.000 2.256 121 D HA 0.159 4.799 4.640 0.000 0.000 0.240 121 D C 1.132 177.394 176.300 -0.063 0.000 1.062 121 D CA -0.562 53.445 54.000 0.012 0.000 0.832 121 D CB 1.077 41.910 40.800 0.054 0.000 1.135 121 D HN 0.626 nan 8.370 nan 0.000 0.484 122 I N -0.099 120.429 120.570 -0.071 0.000 3.793 122 I HA 0.303 4.473 4.170 0.000 0.000 0.315 122 I C 0.340 176.089 176.117 -0.613 0.000 1.275 122 I CA -0.331 60.733 61.300 -0.394 0.000 1.214 122 I CB -0.008 37.744 38.000 -0.413 0.000 1.018 122 I HN 0.191 nan 8.210 nan 0.000 0.439 123 W N 1.805 123.015 121.300 -0.151 0.000 2.702 123 W HA 0.514 5.174 4.660 -0.000 0.000 0.369 123 W C 1.464 177.915 176.519 -0.114 0.000 0.987 123 W CA -0.013 57.233 57.345 -0.166 0.000 1.702 123 W CB 0.661 30.004 29.460 -0.194 0.000 1.138 123 W HN 0.185 nan 8.180 nan 0.000 0.552 124 G N 1.687 110.518 108.800 0.051 0.000 2.371 124 G HA2 -0.038 3.922 3.960 0.000 0.000 0.299 124 G HA3 -0.038 3.922 3.960 0.000 0.000 0.299 124 G C 1.075 175.993 174.900 0.031 0.000 1.014 124 G CA 0.466 45.571 45.100 0.008 0.000 1.097 124 G HN 1.229 nan 8.290 nan 0.000 0.512 125 A N -1.640 121.211 122.820 0.050 0.000 3.413 125 A HA -0.303 4.017 4.320 0.000 0.000 0.268 125 A C 1.927 179.533 177.584 0.036 0.000 1.128 125 A CA 2.593 54.650 52.037 0.034 0.000 1.062 125 A CB -1.685 17.312 19.000 -0.005 0.000 1.121 125 A HN 0.942 nan 8.150 nan 0.000 0.895 126 K N -0.741 119.700 120.400 0.068 0.000 2.116 126 K HA 0.234 4.554 4.320 0.000 0.000 0.203 126 K C 2.452 179.030 176.600 -0.035 0.000 1.052 126 K CA 1.066 57.378 56.287 0.042 0.000 0.952 126 K CB -0.248 32.314 32.500 0.103 0.000 0.729 126 K HN 0.793 nan 8.250 nan 0.000 0.446 127 A N 1.383 124.177 122.820 -0.043 0.000 1.902 127 A HA -0.127 4.193 4.320 0.000 0.000 0.217 127 A C 1.136 178.640 177.584 -0.133 0.000 1.181 127 A CA 2.138 54.022 52.037 -0.255 0.000 0.623 127 A CB -0.283 18.539 19.000 -0.296 0.000 0.818 127 A HN 0.382 nan 8.150 nan 0.000 0.443 128 E N -0.866 119.324 120.200 -0.015 0.000 2.759 128 E HA 0.445 4.795 4.350 0.000 0.000 0.318 128 E C -2.135 174.475 176.600 0.017 0.000 1.093 128 E CA -0.775 55.630 56.400 0.009 0.000 0.762 128 E CB 0.125 29.863 29.700 0.062 0.000 1.543 128 E HN 0.237 nan 8.360 nan 0.000 0.381 129 P HA -0.280 nan 4.420 nan 0.000 0.218 129 P C 1.157 178.462 177.300 0.007 0.000 1.150 129 P CA 1.151 64.251 63.100 0.001 0.000 0.841 129 P CB 0.370 32.064 31.700 -0.010 0.000 0.784 130 K N -0.592 119.813 120.400 0.008 0.000 2.281 130 K HA -0.104 4.216 4.320 0.000 0.000 0.203 130 K C 2.059 178.672 176.600 0.022 0.000 1.046 130 K CA 0.570 56.862 56.287 0.010 0.000 0.938 130 K CB -1.282 31.221 32.500 0.006 0.000 0.737 130 K HN 0.166 nan 8.250 nan 0.000 0.458 131 I N 0.217 120.807 120.570 0.033 0.000 2.113 131 I HA -0.401 3.769 4.170 0.000 0.000 0.242 131 I C 1.914 178.056 176.117 0.041 0.000 1.064 131 I CA 1.786 63.113 61.300 0.044 0.000 1.320 131 I CB -0.251 37.783 38.000 0.056 0.000 1.028 131 I HN 0.230 nan 8.210 nan 0.000 0.406 132 A N -0.024 122.811 122.820 0.025 0.000 1.948 132 A HA -0.294 4.026 4.320 0.000 0.000 0.220 132 A C 2.146 179.743 177.584 0.022 0.000 1.177 132 A CA 2.145 54.191 52.037 0.014 0.000 0.636 132 A CB -0.828 18.170 19.000 -0.004 0.000 0.815 132 A HN 0.633 nan 8.150 nan 0.000 0.449 133 E N -0.390 119.823 120.200 0.022 0.000 2.085 133 E HA -0.148 4.202 4.350 0.000 0.000 0.194 133 E C 2.037 178.667 176.600 0.051 0.000 0.994 133 E CA 1.459 57.873 56.400 0.023 0.000 0.801 133 E CB -0.370 29.334 29.700 0.007 0.000 0.743 133 E HN 0.464 nan 8.360 nan 0.000 0.453 134 V N 1.623 121.579 119.914 0.071 0.000 2.295 134 V HA -0.275 3.845 4.120 0.000 0.000 0.246 134 V C 2.441 178.649 176.094 0.189 0.000 1.049 134 V CA 1.785 64.172 62.300 0.145 0.000 1.024 134 V CB -0.882 31.040 31.823 0.164 0.000 0.648 134 V HN 0.296 nan 8.190 nan 0.000 0.447 135 A N 0.311 123.203 122.820 0.119 0.000 1.892 135 A HA -0.231 4.089 4.320 0.000 0.000 0.218 135 A C 2.482 180.108 177.584 0.071 0.000 1.188 135 A CA 2.575 54.669 52.037 0.095 0.000 0.631 135 A CB -1.022 18.006 19.000 0.046 0.000 0.822 135 A HN 0.614 nan 8.150 nan 0.000 0.447 136 A N -1.016 121.832 122.820 0.046 0.000 1.869 136 A HA -0.313 4.007 4.320 0.000 0.000 0.218 136 A C 2.222 179.799 177.584 -0.012 0.000 1.203 136 A CA 2.130 54.177 52.037 0.017 0.000 0.638 136 A CB -1.149 17.862 19.000 0.019 0.000 0.831 136 A HN 0.805 nan 8.150 nan 0.000 0.450 137 H N -1.955 117.064 119.070 -0.084 0.000 2.299 137 H HA -0.141 4.415 4.556 -0.000 0.000 0.302 137 H C 1.515 176.682 175.328 -0.268 0.000 1.078 137 H CA 2.075 57.995 56.048 -0.213 0.000 1.323 137 H CB -0.209 29.340 29.762 -0.355 0.000 1.381 137 H HN 0.554 nan 8.280 nan 0.000 0.498 138 Y N 1.106 121.348 120.300 -0.097 0.000 2.529 138 Y HA 0.049 4.599 4.550 0.000 0.000 0.290 138 Y C 0.521 176.356 175.900 -0.108 0.000 1.177 138 Y CA 0.556 58.579 58.100 -0.127 0.000 1.305 138 Y CB -0.117 38.347 38.460 0.006 0.000 1.047 138 Y HN 0.219 nan 8.280 nan 0.000 0.522 139 D N 1.112 121.510 120.400 -0.003 0.000 2.904 139 D HA -0.147 4.493 4.640 0.000 0.000 0.231 139 D C -0.993 175.335 176.300 0.047 0.000 1.185 139 D CA 0.853 54.855 54.000 0.004 0.000 0.783 139 D CB -0.839 39.943 40.800 -0.031 0.000 0.961 139 D HN 0.200 nan 8.370 nan 0.000 0.409 140 V N -1.272 118.681 119.914 0.064 0.000 2.925 140 V HA 0.786 4.906 4.120 0.000 0.000 0.311 140 V C -2.511 173.612 176.094 0.049 0.000 1.104 140 V CA -2.091 60.247 62.300 0.064 0.000 0.954 140 V CB 2.072 33.934 31.823 0.066 0.000 1.022 140 V HN -0.067 nan 8.190 nan 0.000 0.427 141 P HA 0.318 nan 4.420 nan 0.000 0.266 141 P C -0.607 176.688 177.300 -0.007 0.000 1.193 141 P CA 0.343 63.458 63.100 0.024 0.000 0.770 141 P CB 0.486 32.200 31.700 0.023 0.000 0.836 142 I N 2.430 122.980 120.570 -0.034 0.000 2.689 142 I HA 0.444 4.614 4.170 0.000 0.000 0.299 142 I C -1.038 175.023 176.117 -0.093 0.000 1.059 142 I CA -1.302 59.966 61.300 -0.053 0.000 1.055 142 I CB 1.489 39.467 38.000 -0.036 0.000 1.243 142 I HN 0.137 nan 8.210 nan 0.000 0.425 143 I N 7.346 127.854 120.570 -0.104 0.000 2.336 143 I HA 0.335 4.505 4.170 0.000 0.000 0.292 143 I C -0.774 175.282 176.117 -0.102 0.000 0.991 143 I CA -0.449 60.773 61.300 -0.130 0.000 1.227 143 I CB 1.372 39.276 38.000 -0.160 0.000 1.366 143 I HN 0.335 nan 8.210 nan 0.000 0.466 144 L N 6.728 127.889 121.223 -0.102 0.000 2.307 144 L HA 0.619 4.959 4.340 0.000 0.000 0.284 144 L C -0.303 176.518 176.870 -0.083 0.000 1.023 144 L CA -0.360 54.428 54.840 -0.086 0.000 0.810 144 L CB 1.564 43.571 42.059 -0.087 0.000 1.231 144 L HN 0.600 nan 8.230 nan 0.000 0.423 145 M N 2.714 122.245 119.600 -0.115 0.000 2.528 145 M HA 0.348 4.828 4.480 0.000 0.000 0.321 145 M C -0.533 175.681 176.300 -0.144 0.000 1.153 145 M CA -0.637 54.568 55.300 -0.158 0.000 0.951 145 M CB 1.986 34.394 32.600 -0.320 0.000 1.705 145 M HN 0.631 nan 8.290 nan 0.000 0.451 146 H N 3.643 122.610 119.070 -0.172 0.000 2.683 146 H HA 0.327 4.883 4.556 -0.000 0.000 0.339 146 H C -1.498 173.686 175.328 -0.241 0.000 1.081 146 H CA 0.398 56.365 56.048 -0.136 0.000 1.432 146 H CB 0.796 30.519 29.762 -0.065 0.000 1.462 146 H HN 0.716 nan 8.280 nan 0.000 0.557 147 N N 2.687 120.810 118.700 -0.961 0.000 3.452 147 N HA 0.183 4.923 4.740 0.000 0.000 0.231 147 N C -1.717 173.472 175.510 -0.535 0.000 1.264 147 N CA -0.572 51.965 53.050 -0.856 0.000 0.928 147 N CB 1.452 39.239 38.487 -1.166 0.000 1.547 147 N HN 0.920 nan 8.380 nan 0.000 0.509 148 R N -0.319 119.996 120.500 -0.309 0.000 2.826 148 R HA 0.525 4.865 4.340 0.000 0.000 0.269 148 R C -1.342 175.055 176.300 0.161 0.000 1.031 148 R CA -0.643 55.491 56.100 0.057 0.000 0.900 148 R CB 0.446 30.760 30.300 0.024 0.000 1.318 148 R HN 0.346 nan 8.270 nan 0.000 0.447 149 D N -0.534 119.964 120.400 0.163 0.000 2.599 149 D HA 0.180 4.820 4.640 0.000 0.000 0.249 149 D C -0.791 175.543 176.300 0.057 0.000 1.313 149 D CA -0.227 53.870 54.000 0.162 0.000 0.815 149 D CB -0.110 40.776 40.800 0.144 0.000 1.077 149 D HN 0.635 nan 8.370 nan 0.000 0.492 150 N N -0.514 118.192 118.700 0.010 0.000 3.449 150 N HA 0.534 5.274 4.740 0.000 0.000 0.312 150 N C -0.681 174.770 175.510 -0.097 0.000 1.582 150 N CA -0.890 52.135 53.050 -0.042 0.000 0.850 150 N CB 0.885 39.330 38.487 -0.070 0.000 1.822 150 N HN -0.069 nan 8.380 nan 0.000 0.577 151 M N -2.348 117.151 119.600 -0.168 0.000 5.002 151 M HA 0.467 4.947 4.480 0.000 0.000 0.592 151 M C -1.937 174.157 176.300 -0.344 0.000 2.251 151 M CA -0.698 54.459 55.300 -0.239 0.000 0.437 151 M CB 0.349 32.956 32.600 0.011 0.000 1.452 151 M HN 0.232 nan 8.290 nan 0.000 0.641 152 N N 1.746 120.158 118.700 -0.480 0.000 2.444 152 N HA 0.476 5.216 4.740 0.000 0.000 0.262 152 N C -1.834 173.413 175.510 -0.438 0.000 0.974 152 N CA -0.121 52.756 53.050 -0.288 0.000 0.933 152 N CB 1.025 39.419 38.487 -0.154 0.000 1.137 152 N HN 0.361 nan 8.380 nan 0.000 0.498 153 Y N 0.059 120.379 120.300 0.035 0.000 2.425 153 Y HA 0.355 4.905 4.550 -0.000 0.000 0.344 153 Y C 1.528 177.441 175.900 0.022 0.000 0.969 153 Y CA -0.992 57.128 58.100 0.033 0.000 1.052 153 Y CB 2.564 41.043 38.460 0.032 0.000 1.215 153 Y HN 0.355 nan 8.280 nan 0.000 0.451 154 R N 1.254 121.852 120.500 0.164 0.000 2.055 154 R HA -0.036 4.304 4.340 0.000 0.000 0.228 154 R C -0.273 176.089 176.300 0.104 0.000 1.143 154 R CA 1.268 57.428 56.100 0.101 0.000 0.945 154 R CB 0.090 30.432 30.300 0.069 0.000 0.841 154 R HN 0.648 nan 8.270 nan 0.000 0.429 155 N N 0.359 119.123 118.700 0.107 0.000 2.540 155 N HA 0.074 4.814 4.740 0.000 0.000 0.275 155 N C 0.155 175.664 175.510 -0.001 0.000 1.053 155 N CA -0.282 52.796 53.050 0.048 0.000 0.876 155 N CB 1.353 39.853 38.487 0.022 0.000 1.284 155 N HN 0.050 nan 8.380 nan 0.000 0.518 156 L N 3.238 124.414 121.223 -0.079 0.000 2.013 156 L HA -0.298 4.042 4.340 0.000 0.000 0.239 156 L C 1.647 178.361 176.870 -0.261 0.000 1.100 156 L CA 2.095 56.757 54.840 -0.296 0.000 0.826 156 L CB -0.542 41.371 42.059 -0.244 0.000 0.921 156 L HN 0.633 nan 8.230 nan 0.000 0.445 157 M N -0.858 118.644 119.600 -0.163 0.000 2.180 157 M HA -0.202 4.278 4.480 0.000 0.000 0.260 157 M C 2.419 178.658 176.300 -0.103 0.000 1.071 157 M CA 2.291 57.511 55.300 -0.133 0.000 1.096 157 M CB -2.027 30.526 32.600 -0.077 0.000 1.276 157 M HN 0.501 nan 8.290 nan 0.000 0.426 158 A N 0.201 122.988 122.820 -0.054 0.000 1.940 158 A HA -0.249 4.071 4.320 0.000 0.000 0.221 158 A C 1.932 179.510 177.584 -0.011 0.000 1.190 158 A CA 2.383 54.407 52.037 -0.023 0.000 0.647 158 A CB -1.013 17.986 19.000 -0.003 0.000 0.821 158 A HN 0.558 nan 8.150 nan 0.000 0.457 159 D N -1.070 119.328 120.400 -0.004 0.000 2.097 159 D HA -0.143 4.497 4.640 0.000 0.000 0.197 159 D C 1.921 178.200 176.300 -0.034 0.000 0.984 159 D CA 1.564 55.600 54.000 0.059 0.000 0.826 159 D CB -0.448 40.495 40.800 0.238 0.000 0.973 159 D HN 0.536 nan 8.370 nan 0.000 0.460 160 M N 0.371 119.815 119.600 -0.260 0.000 2.226 160 M HA -0.248 4.232 4.480 0.000 0.000 0.257 160 M C 2.152 178.331 176.300 -0.201 0.000 1.070 160 M CA 1.676 56.652 55.300 -0.539 0.000 1.087 160 M CB -0.237 32.062 32.600 -0.502 0.000 1.278 160 M HN -0.060 nan 8.290 nan 0.000 0.426 161 I N 0.108 120.620 120.570 -0.097 0.000 2.163 161 I HA -0.314 3.856 4.170 0.000 0.000 0.243 161 I C 2.522 178.687 176.117 0.079 0.000 1.085 161 I CA 1.429 62.734 61.300 0.007 0.000 1.347 161 I CB -0.692 37.312 38.000 0.007 0.000 1.044 161 I HN 0.505 nan 8.210 nan 0.000 0.408 162 A N 0.604 123.463 122.820 0.065 0.000 1.852 162 A HA -0.345 3.975 4.320 0.000 0.000 0.217 162 A C 2.076 179.763 177.584 0.171 0.000 1.215 162 A CA 2.555 54.663 52.037 0.118 0.000 0.641 162 A CB -1.073 17.984 19.000 0.095 0.000 0.838 162 A HN 0.380 nan 8.150 nan 0.000 0.450 163 D N -0.329 120.159 120.400 0.147 0.000 2.133 163 D HA -0.139 4.501 4.640 0.000 0.000 0.195 163 D C 1.966 178.370 176.300 0.173 0.000 0.997 163 D CA 1.085 55.203 54.000 0.196 0.000 0.840 163 D CB -0.386 40.610 40.800 0.327 0.000 0.947 163 D HN 0.436 nan 8.370 nan 0.000 0.452 164 L N -0.381 120.930 121.223 0.145 0.000 1.989 164 L HA -0.258 4.082 4.340 0.000 0.000 0.211 164 L C 2.434 179.358 176.870 0.089 0.000 1.071 164 L CA 1.378 56.283 54.840 0.108 0.000 0.749 164 L CB -0.569 41.547 42.059 0.094 0.000 0.890 164 L HN 0.123 nan 8.230 nan 0.000 0.431 165 Y N 1.364 121.698 120.300 0.058 0.000 2.102 165 Y HA -0.359 4.191 4.550 -0.000 0.000 0.280 165 Y C 2.356 178.286 175.900 0.050 0.000 1.178 165 Y CA 2.110 60.246 58.100 0.060 0.000 1.146 165 Y CB -0.303 38.195 38.460 0.063 0.000 0.968 165 Y HN 0.339 nan 8.280 nan 0.000 0.504 166 D N -0.864 119.565 120.400 0.049 0.000 2.351 166 D HA -0.127 4.513 4.640 0.000 0.000 0.216 166 D C 2.070 178.322 176.300 -0.079 0.000 0.968 166 D CA 1.183 55.170 54.000 -0.022 0.000 0.899 166 D CB -0.028 40.819 40.800 0.077 0.000 0.907 166 D HN 0.382 nan 8.370 nan 0.000 0.514 167 S N 0.904 116.559 115.700 -0.076 0.000 2.345 167 S HA -0.030 4.440 4.470 0.000 0.000 0.219 167 S C 2.232 176.732 174.600 -0.165 0.000 1.031 167 S CA 0.261 58.410 58.200 -0.085 0.000 0.984 167 S CB -0.060 63.109 63.200 -0.051 0.000 0.874 167 S HN 0.247 nan 8.310 nan 0.000 0.451 168 I N 1.812 122.229 120.570 -0.254 0.000 2.315 168 I HA -0.249 3.921 4.170 0.000 0.000 0.251 168 I C 2.401 178.332 176.117 -0.309 0.000 1.125 168 I CA 1.187 62.304 61.300 -0.305 0.000 1.392 168 I CB -0.317 37.473 38.000 -0.349 0.000 1.065 168 I HN 0.216 nan 8.210 nan 0.000 0.424 169 K N 1.938 122.103 120.400 -0.392 0.000 2.002 169 K HA -0.148 4.172 4.320 0.000 0.000 0.209 169 K C 1.953 178.476 176.600 -0.129 0.000 1.048 169 K CA 1.648 57.773 56.287 -0.269 0.000 0.930 169 K CB -0.195 32.174 32.500 -0.218 0.000 0.714 169 K HN 0.243 nan 8.250 nan 0.000 0.438 170 I N 0.731 121.237 120.570 -0.106 0.000 2.142 170 I HA -0.237 3.933 4.170 0.000 0.000 0.240 170 I C 2.451 178.531 176.117 -0.061 0.000 1.078 170 I CA 1.234 62.497 61.300 -0.062 0.000 1.343 170 I CB -1.075 36.898 38.000 -0.044 0.000 1.046 170 I HN 0.302 nan 8.210 nan 0.000 0.405 171 A N 1.521 124.292 122.820 -0.082 0.000 1.863 171 A HA -0.312 4.008 4.320 0.000 0.000 0.218 171 A C 2.419 179.967 177.584 -0.059 0.000 1.233 171 A CA 2.473 54.464 52.037 -0.075 0.000 0.655 171 A CB -0.858 18.073 19.000 -0.115 0.000 0.839 171 A HN 0.343 nan 8.150 nan 0.000 0.454 172 K N -1.026 119.330 120.400 -0.073 0.000 2.057 172 K HA -0.163 4.157 4.320 0.000 0.000 0.207 172 K C 1.716 178.303 176.600 -0.022 0.000 1.049 172 K CA 1.484 57.748 56.287 -0.039 0.000 0.931 172 K CB -0.244 32.239 32.500 -0.028 0.000 0.714 172 K HN 0.509 nan 8.250 nan 0.000 0.440 173 D N 0.458 120.841 120.400 -0.029 0.000 2.092 173 D HA -0.177 4.463 4.640 0.000 0.000 0.193 173 D C 1.765 178.058 176.300 -0.011 0.000 0.994 173 D CA 1.498 55.489 54.000 -0.015 0.000 0.828 173 D CB -0.293 40.497 40.800 -0.015 0.000 0.963 173 D HN 0.230 nan 8.370 nan 0.000 0.450 174 A N -0.240 122.571 122.820 -0.015 0.000 2.019 174 A HA 0.184 4.504 4.320 0.000 0.000 0.219 174 A C 1.742 179.323 177.584 -0.005 0.000 1.164 174 A CA 1.985 54.017 52.037 -0.009 0.000 0.644 174 A CB -0.233 18.763 19.000 -0.007 0.000 0.805 174 A HN 0.393 nan 8.150 nan 0.000 0.449 175 G N -2.130 106.666 108.800 -0.008 0.000 2.188 175 G HA2 0.035 3.995 3.960 0.000 0.000 0.112 175 G HA3 0.035 3.995 3.960 0.000 0.000 0.112 175 G C -0.223 174.674 174.900 -0.005 0.000 1.048 175 G CA -0.232 44.865 45.100 -0.005 0.000 0.720 175 G HN 0.732 nan 8.290 nan 0.000 0.487 176 V N 1.623 121.530 119.914 -0.011 0.000 2.488 176 V HA 0.389 4.509 4.120 0.000 0.000 0.277 176 V C 1.308 177.400 176.094 -0.004 0.000 1.046 176 V CA -0.573 61.720 62.300 -0.011 0.000 0.986 176 V CB 0.792 32.598 31.823 -0.028 0.000 0.989 176 V HN 0.445 nan 8.190 nan 0.000 0.475 177 R N 2.944 123.447 120.500 0.005 0.000 2.734 177 R HA 0.073 4.413 4.340 0.000 0.000 0.266 177 R C 0.650 176.968 176.300 0.029 0.000 1.044 177 R CA -0.476 55.632 56.100 0.013 0.000 1.128 177 R CB 0.452 30.756 30.300 0.006 0.000 1.010 177 R HN 0.651 nan 8.270 nan 0.000 0.461 178 D N 2.155 122.594 120.400 0.065 0.000 2.149 178 D HA -0.167 4.473 4.640 0.000 0.000 0.198 178 D C 1.268 177.659 176.300 0.152 0.000 0.990 178 D CA 1.390 55.515 54.000 0.209 0.000 0.839 178 D CB 0.112 41.054 40.800 0.237 0.000 0.948 178 D HN 0.570 nan 8.370 nan 0.000 0.460 179 E N 0.584 120.735 120.200 -0.083 0.000 2.160 179 E HA -0.137 4.213 4.350 0.000 0.000 0.195 179 E C 0.817 177.525 176.600 0.181 0.000 0.991 179 E CA 0.578 56.841 56.400 -0.228 0.000 0.810 179 E CB -0.338 29.256 29.700 -0.177 0.000 0.742 179 E HN 0.415 nan 8.360 nan 0.000 0.466 180 N N 0.406 119.171 118.700 0.109 0.000 2.389 180 N HA 0.170 4.910 4.740 0.000 0.000 0.237 180 N C -0.542 174.993 175.510 0.042 0.000 1.148 180 N CA -0.191 52.920 53.050 0.101 0.000 0.854 180 N CB 0.412 38.934 38.487 0.057 0.000 1.115 180 N HN 0.009 nan 8.380 nan 0.000 0.492 181 I N 1.154 121.752 120.570 0.047 0.000 2.545 181 I HA 0.446 4.616 4.170 0.000 0.000 0.292 181 I C -0.600 175.476 176.117 -0.069 0.000 1.040 181 I CA -0.641 60.581 61.300 -0.130 0.000 1.068 181 I CB 2.158 39.869 38.000 -0.482 0.000 1.251 181 I HN -0.145 nan 8.210 nan 0.000 0.424 182 I N 6.142 126.647 120.570 -0.108 0.000 2.689 182 I HA 0.470 4.640 4.170 0.000 0.000 0.299 182 I C -0.967 175.120 176.117 -0.050 0.000 1.059 182 I CA -0.766 60.510 61.300 -0.040 0.000 1.055 182 I CB 2.565 40.477 38.000 -0.145 0.000 1.243 182 I HN 0.293 nan 8.210 nan 0.000 0.425 183 L N 4.273 125.525 121.223 0.047 0.000 2.329 183 L HA 0.546 4.886 4.340 0.000 0.000 0.279 183 L C -0.923 175.971 176.870 0.040 0.000 1.014 183 L CA -0.515 54.352 54.840 0.045 0.000 0.814 183 L CB 1.707 43.842 42.059 0.125 0.000 1.257 183 L HN 0.466 nan 8.230 nan 0.000 0.424 184 D N 3.941 124.346 120.400 0.007 0.000 2.593 184 D HA 0.284 4.924 4.640 0.000 0.000 0.251 184 D C -1.994 174.321 176.300 0.024 0.000 1.140 184 D CA -1.789 52.216 54.000 0.009 0.000 0.855 184 D CB 3.030 43.807 40.800 -0.038 0.000 1.267 184 D HN 0.162 nan 8.370 nan 0.000 0.532 185 P HA 0.034 nan 4.420 nan 0.000 0.220 185 P C 0.661 178.013 177.300 0.087 0.000 1.148 185 P CA 0.909 64.038 63.100 0.048 0.000 0.803 185 P CB 0.256 31.973 31.700 0.027 0.000 0.782 186 G N 0.603 109.442 108.800 0.065 0.000 2.401 186 G HA2 -0.175 3.785 3.960 0.000 0.000 0.283 186 G HA3 -0.175 3.785 3.960 0.000 0.000 0.283 186 G C -0.118 174.938 174.900 0.260 0.000 1.117 186 G CA -0.633 44.526 45.100 0.098 0.000 1.051 186 G HN 0.144 nan 8.290 nan 0.000 0.510 187 I N 0.209 120.873 120.570 0.157 0.000 2.752 187 I HA 0.366 4.536 4.170 0.000 0.000 0.287 187 I C 1.899 178.001 176.117 -0.025 0.000 1.188 187 I CA 1.283 62.581 61.300 -0.002 0.000 1.427 187 I CB 0.112 38.057 38.000 -0.091 0.000 1.365 187 I HN 1.523 nan 8.210 nan 0.000 0.585 188 G N 5.298 113.983 108.800 -0.190 0.000 2.166 188 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 188 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 188 G C 0.007 174.669 174.900 -0.396 0.000 0.986 188 G CA -0.123 44.810 45.100 -0.278 0.000 0.683 188 G HN 0.435 nan 8.290 nan 0.000 0.527 189 F N -0.234 119.647 119.950 -0.114 0.000 2.402 189 F HA 0.587 5.114 4.527 0.000 0.000 0.355 189 F C 1.066 176.795 175.800 -0.119 0.000 1.123 189 F CA 0.063 57.972 58.000 -0.152 0.000 1.021 189 F CB 1.872 40.719 39.000 -0.255 0.000 1.160 189 F HN 0.854 nan 8.300 nan 0.000 0.451 190 A N 2.397 125.267 122.820 0.083 0.000 2.899 190 A HA -0.257 4.063 4.320 0.000 0.000 0.257 190 A C -0.054 177.634 177.584 0.173 0.000 1.335 190 A CA 0.941 53.036 52.037 0.097 0.000 0.924 190 A CB -2.314 16.726 19.000 0.067 0.000 1.105 190 A HN 0.666 nan 8.150 nan 0.000 0.765 191 K N 0.655 121.111 120.400 0.093 0.000 2.426 191 K HA 0.516 4.836 4.320 0.000 0.000 0.254 191 K C 0.364 176.968 176.600 0.007 0.000 0.936 191 K CA -0.035 56.297 56.287 0.076 0.000 0.801 191 K CB 1.774 34.274 32.500 -0.001 0.000 1.139 191 K HN 0.569 nan 8.250 nan 0.000 0.424 192 T N -0.849 113.719 114.554 0.023 0.000 2.855 192 T HA 0.083 4.433 4.350 0.000 0.000 0.314 192 T C -1.461 173.209 174.700 -0.050 0.000 1.077 192 T CA -1.081 61.006 62.100 -0.022 0.000 1.095 192 T CB 0.289 69.157 68.868 -0.001 0.000 0.987 192 T HN 0.343 nan 8.240 nan 0.000 0.546 193 P HA 0.078 nan 4.420 nan 0.000 0.242 193 P C 0.362 177.699 177.300 0.062 0.000 1.198 193 P CA 0.614 63.698 63.100 -0.026 0.000 0.756 193 P CB 0.098 31.716 31.700 -0.136 0.000 0.911 194 E N -0.875 119.344 120.200 0.033 0.000 2.306 194 E HA 0.041 4.391 4.350 0.000 0.000 0.201 194 E C 2.093 178.702 176.600 0.015 0.000 0.874 194 E CA 0.390 56.826 56.400 0.060 0.000 0.972 194 E CB -0.582 29.157 29.700 0.066 0.000 0.957 194 E HN 0.091 nan 8.360 nan 0.000 0.492 195 Q N 0.879 120.675 119.800 -0.007 0.000 2.062 195 Q HA -0.202 4.138 4.340 0.000 0.000 0.209 195 Q C 1.726 177.666 176.000 -0.100 0.000 0.996 195 Q CA 1.752 57.526 55.803 -0.048 0.000 0.859 195 Q CB -0.183 28.540 28.738 -0.026 0.000 0.920 195 Q HN 0.239 nan 8.270 nan 0.000 0.415 196 N N 0.099 118.711 118.700 -0.147 0.000 2.104 196 N HA -0.169 4.571 4.740 0.000 0.000 0.190 196 N C 1.833 177.206 175.510 -0.228 0.000 1.024 196 N CA 1.096 53.957 53.050 -0.315 0.000 0.853 196 N CB -0.189 37.928 38.487 -0.616 0.000 1.008 196 N HN 0.265 nan 8.380 nan 0.000 0.424 197 L N 1.293 122.488 121.223 -0.047 0.000 1.994 197 L HA -0.134 4.206 4.340 0.000 0.000 0.208 197 L C 2.495 179.378 176.870 0.022 0.000 1.071 197 L CA 1.212 56.091 54.840 0.065 0.000 0.745 197 L CB -0.570 41.566 42.059 0.129 0.000 0.892 197 L HN 0.232 nan 8.230 nan 0.000 0.431 198 E N 0.200 120.398 120.200 -0.004 0.000 2.097 198 E HA -0.264 4.086 4.350 0.000 0.000 0.196 198 E C 2.123 178.701 176.600 -0.037 0.000 1.000 198 E CA 1.354 57.744 56.400 -0.017 0.000 0.804 198 E CB 0.028 29.709 29.700 -0.031 0.000 0.740 198 E HN 0.478 nan 8.360 nan 0.000 0.454 199 A N 0.291 123.069 122.820 -0.069 0.000 2.015 199 A HA -0.128 4.192 4.320 0.000 0.000 0.219 199 A C 2.021 179.581 177.584 -0.041 0.000 1.163 199 A CA 1.011 53.001 52.037 -0.079 0.000 0.646 199 A CB -0.173 18.758 19.000 -0.115 0.000 0.806 199 A HN 0.232 nan 8.150 nan 0.000 0.448 200 M N -1.387 118.201 119.600 -0.020 0.000 2.388 200 M HA 0.072 4.552 4.480 0.000 0.000 0.265 200 M C 2.072 178.392 176.300 0.033 0.000 1.088 200 M CA 1.059 56.374 55.300 0.026 0.000 1.134 200 M CB -0.883 31.771 32.600 0.089 0.000 1.384 200 M HN 0.516 nan 8.290 nan 0.000 0.447 201 R N 0.728 121.242 120.500 0.023 0.000 2.148 201 R HA -0.042 4.298 4.340 0.000 0.000 0.227 201 R C 0.164 176.472 176.300 0.013 0.000 1.103 201 R CA 1.022 57.136 56.100 0.023 0.000 0.983 201 R CB 0.249 30.560 30.300 0.018 0.000 0.874 201 R HN 0.258 nan 8.270 nan 0.000 0.451 202 N N 0.166 118.867 118.700 0.001 0.000 2.610 202 N HA 0.071 4.811 4.740 0.000 0.000 0.307 202 N C 0.015 175.523 175.510 -0.004 0.000 1.813 202 N CA -0.043 53.005 53.050 -0.004 0.000 0.901 202 N CB 0.960 39.437 38.487 -0.017 0.000 1.354 202 N HN 0.122 nan 8.380 nan 0.000 0.491 203 L N 0.969 122.198 121.223 0.011 0.000 2.083 203 L HA -0.152 4.188 4.340 0.000 0.000 0.209 203 L C 2.575 179.464 176.870 0.031 0.000 1.083 203 L CA 1.326 56.180 54.840 0.023 0.000 0.752 203 L CB 0.060 42.142 42.059 0.039 0.000 0.899 203 L HN 0.268 nan 8.230 nan 0.000 0.433 204 E N 0.026 120.243 120.200 0.029 0.000 2.209 204 E HA -0.302 4.048 4.350 0.000 0.000 0.196 204 E C 1.663 178.281 176.600 0.031 0.000 0.993 204 E CA 1.352 57.773 56.400 0.033 0.000 0.819 204 E CB -0.538 29.177 29.700 0.025 0.000 0.745 204 E HN 0.619 nan 8.360 nan 0.000 0.477 205 Q N 0.350 120.162 119.800 0.020 0.000 2.488 205 Q HA 0.112 4.452 4.340 0.000 0.000 0.211 205 Q C 2.214 178.234 176.000 0.033 0.000 0.967 205 Q CA 0.382 56.195 55.803 0.017 0.000 0.926 205 Q CB -0.144 28.595 28.738 0.002 0.000 0.992 205 Q HN 0.311 nan 8.270 nan 0.000 0.506 206 L N 0.344 121.595 121.223 0.048 0.000 2.362 206 L HA -0.129 4.211 4.340 0.000 0.000 0.219 206 L C 1.220 178.159 176.870 0.114 0.000 1.134 206 L CA 0.425 55.312 54.840 0.079 0.000 0.807 206 L CB -0.177 41.933 42.059 0.085 0.000 0.927 206 L HN 0.260 nan 8.230 nan 0.000 0.447 207 N N -0.337 118.418 118.700 0.091 0.000 2.333 207 N HA -0.117 4.623 4.740 0.000 0.000 0.178 207 N C 1.982 177.521 175.510 0.048 0.000 1.018 207 N CA 1.295 54.401 53.050 0.094 0.000 0.882 207 N CB -0.439 38.092 38.487 0.073 0.000 0.984 207 N HN 0.237 nan 8.380 nan 0.000 0.434 208 V N -0.301 119.630 119.914 0.028 0.000 2.363 208 V HA -0.214 3.906 4.120 0.000 0.000 0.254 208 V C 1.720 177.823 176.094 0.016 0.000 1.074 208 V CA 1.575 63.878 62.300 0.006 0.000 1.069 208 V CB -1.011 30.815 31.823 0.005 0.000 0.659 208 V HN 0.266 nan 8.190 nan 0.000 0.455 209 L N 1.267 122.533 121.223 0.072 0.000 2.622 209 L HA 0.229 4.569 4.340 0.000 0.000 0.233 209 L C 1.789 178.673 176.870 0.023 0.000 1.156 209 L CA 0.826 55.738 54.840 0.120 0.000 0.866 209 L CB -1.101 41.101 42.059 0.238 0.000 0.980 209 L HN 0.765 nan 8.230 nan 0.000 0.448 210 G N -0.280 108.492 108.800 -0.046 0.000 2.314 210 G HA2 -0.311 3.649 3.960 0.000 0.000 0.292 210 G HA3 -0.311 3.649 3.960 0.000 0.000 0.292 210 G C -0.421 174.279 174.900 -0.333 0.000 1.059 210 G CA 0.020 44.985 45.100 -0.224 0.000 0.982 210 G HN 0.410 nan 8.290 nan 0.000 0.505 211 Y N -1.930 118.662 120.300 0.485 0.000 2.581 211 Y HA 0.478 5.028 4.550 -0.000 0.000 0.337 211 Y C -2.370 173.837 175.900 0.512 0.000 1.108 211 Y CA -2.418 56.007 58.100 0.543 0.000 1.033 211 Y CB 1.770 40.395 38.460 0.275 0.000 1.318 211 Y HN 0.035 nan 8.280 nan 0.000 0.459 212 P HA 0.079 nan 4.420 nan 0.000 0.265 212 P C -1.129 176.349 177.300 0.296 0.000 1.193 212 P CA 0.008 63.178 63.100 0.116 0.000 0.765 212 P CB 0.509 32.186 31.700 -0.039 0.000 0.823 213 V N 4.239 124.323 119.914 0.284 0.000 2.483 213 V HA 0.457 4.577 4.120 0.000 0.000 0.295 213 V C 0.082 176.368 176.094 0.320 0.000 1.035 213 V CA -0.731 61.719 62.300 0.250 0.000 0.896 213 V CB 1.555 33.495 31.823 0.196 0.000 0.986 213 V HN 0.418 nan 8.190 nan 0.000 0.447 214 L N 4.896 126.265 121.223 0.243 0.000 2.346 214 L HA 0.772 5.112 4.340 0.000 0.000 0.276 214 L C -1.234 175.710 176.870 0.123 0.000 1.006 214 L CA -0.822 54.154 54.840 0.226 0.000 0.817 214 L CB 1.784 43.844 42.059 0.002 0.000 1.272 214 L HN 0.692 nan 8.230 nan 0.000 0.421 215 L N 4.326 125.623 121.223 0.123 0.000 2.381 215 L HA 0.764 5.104 4.340 0.000 0.000 0.274 215 L C -0.385 176.536 176.870 0.084 0.000 0.988 215 L CA 0.047 54.944 54.840 0.095 0.000 0.824 215 L CB 1.820 43.939 42.059 0.100 0.000 1.263 215 L HN 0.589 nan 8.230 nan 0.000 0.410 216 G N 1.579 110.427 108.800 0.080 0.000 2.603 216 G HA2 0.463 4.423 3.960 0.000 0.000 0.324 216 G HA3 0.463 4.423 3.960 0.000 0.000 0.324 216 G C 0.174 175.138 174.900 0.106 0.000 1.178 216 G CA 0.235 45.379 45.100 0.073 0.000 1.023 216 G HN 0.727 nan 8.290 nan 0.000 0.482 217 T N -1.697 112.925 114.554 0.112 0.000 3.111 217 T HA 0.287 4.637 4.350 0.000 0.000 0.284 217 T C 0.952 175.742 174.700 0.150 0.000 0.983 217 T CA -0.214 62.005 62.100 0.200 0.000 0.900 217 T CB 0.473 69.525 68.868 0.307 0.000 1.132 217 T HN 0.358 nan 8.240 nan 0.000 0.531 218 S N 2.197 117.934 115.700 0.061 0.000 2.537 218 S HA 0.211 4.681 4.470 0.000 0.000 0.286 218 S C 0.833 175.561 174.600 0.212 0.000 1.299 218 S CA -0.301 57.950 58.200 0.085 0.000 1.067 218 S CB -0.173 62.982 63.200 -0.076 0.000 0.864 218 S HN 0.560 nan 8.310 nan 0.000 0.494 219 R N 1.084 121.687 120.500 0.172 0.000 3.502 219 R HA -0.167 4.173 4.340 0.000 0.000 0.266 219 R C -0.417 175.935 176.300 0.086 0.000 1.077 219 R CA 0.778 56.942 56.100 0.108 0.000 0.718 219 R CB -1.614 28.746 30.300 0.100 0.000 1.120 219 R HN 0.549 nan 8.270 nan 0.000 0.457 220 K N 0.455 120.911 120.400 0.094 0.000 2.118 220 K HA 0.115 4.435 4.320 0.000 0.000 0.264 220 K C 1.470 178.141 176.600 0.117 0.000 1.000 220 K CA 0.485 56.872 56.287 0.166 0.000 0.929 220 K CB 1.198 33.913 32.500 0.359 0.000 1.021 220 K HN 0.181 nan 8.250 nan 0.000 0.463 221 S N 1.945 117.732 115.700 0.143 0.000 2.465 221 S HA -0.183 4.287 4.470 0.000 0.000 0.241 221 S C 1.799 176.498 174.600 0.165 0.000 1.000 221 S CA 1.164 59.427 58.200 0.104 0.000 0.964 221 S CB -0.649 62.588 63.200 0.062 0.000 0.763 221 S HN 0.684 nan 8.310 nan 0.000 0.512 222 F N 1.084 121.043 119.950 0.016 0.000 2.206 222 F HA 0.191 4.718 4.527 0.000 0.000 0.298 222 F C 1.871 177.722 175.800 0.086 0.000 1.090 222 F CA 0.206 58.241 58.000 0.057 0.000 1.323 222 F CB -0.632 38.388 39.000 0.033 0.000 1.028 222 F HN 0.111 nan 8.300 nan 0.000 0.492 223 I N 1.914 121.995 120.570 -0.814 0.000 2.145 223 I HA -0.272 3.898 4.170 0.000 0.000 0.244 223 I C 2.790 178.794 176.117 -0.188 0.000 1.075 223 I CA 1.912 62.880 61.300 -0.553 0.000 1.332 223 I CB -1.138 36.572 38.000 -0.482 0.000 1.033 223 I HN 0.429 nan 8.210 nan 0.000 0.410 224 G N -1.638 107.114 108.800 -0.080 0.000 2.650 224 G HA2 -0.198 3.762 3.960 0.000 0.000 0.214 224 G HA3 -0.198 3.762 3.960 0.000 0.000 0.214 224 G C 1.525 176.462 174.900 0.062 0.000 1.136 224 G CA 0.262 45.356 45.100 -0.011 0.000 0.789 224 G HN 0.493 nan 8.290 nan 0.000 0.536 225 H N -0.439 118.624 119.070 -0.012 0.000 2.448 225 H HA 0.078 4.634 4.556 0.000 0.000 0.292 225 H C 2.261 177.592 175.328 0.006 0.000 1.035 225 H CA 0.909 56.968 56.048 0.018 0.000 1.349 225 H CB 0.517 30.319 29.762 0.066 0.000 1.425 225 H HN 0.191 nan 8.280 nan 0.000 0.539 226 V N 1.093 121.002 119.914 -0.009 0.000 2.249 226 V HA -0.206 3.914 4.120 0.000 0.000 0.239 226 V C 2.715 178.754 176.094 -0.092 0.000 1.038 226 V CA 1.280 63.532 62.300 -0.079 0.000 1.005 226 V CB -0.545 31.259 31.823 -0.032 0.000 0.646 226 V HN 0.301 nan 8.190 nan 0.000 0.455 227 L N -0.139 121.039 121.223 -0.075 0.000 2.275 227 L HA -0.053 4.287 4.340 0.000 0.000 0.215 227 L C 1.061 177.898 176.870 -0.055 0.000 1.119 227 L CA 1.281 56.082 54.840 -0.065 0.000 0.790 227 L CB -0.443 41.575 42.059 -0.069 0.000 0.919 227 L HN 0.571 nan 8.230 nan 0.000 0.443 228 D N -0.249 120.122 120.400 -0.049 0.000 2.767 228 D HA -0.161 4.479 4.640 0.000 0.000 0.239 228 D C -1.036 175.249 176.300 -0.025 0.000 1.103 228 D CA 0.477 54.457 54.000 -0.033 0.000 0.710 228 D CB -0.997 39.778 40.800 -0.041 0.000 1.084 228 D HN 0.056 nan 8.370 nan 0.000 0.435 229 L N -0.169 121.038 121.223 -0.026 0.000 2.455 229 L HA 0.730 5.070 4.340 0.000 0.000 0.264 229 L C -2.110 174.745 176.870 -0.024 0.000 0.968 229 L CA -1.576 53.248 54.840 -0.026 0.000 0.827 229 L CB 2.115 44.154 42.059 -0.032 0.000 1.317 229 L HN -0.174 nan 8.230 nan 0.000 0.407 230 P HA 0.236 nan 4.420 nan 0.000 0.301 230 P C 0.943 178.228 177.300 -0.026 0.000 1.309 230 P CA -0.519 62.570 63.100 -0.019 0.000 0.782 230 P CB 1.208 32.900 31.700 -0.015 0.000 1.282 231 V N 0.470 120.368 119.914 -0.028 0.000 2.363 231 V HA -0.231 3.889 4.120 0.000 0.000 0.254 231 V C 1.870 177.938 176.094 -0.044 0.000 1.074 231 V CA 2.709 64.987 62.300 -0.036 0.000 1.069 231 V CB -1.103 30.695 31.823 -0.042 0.000 0.659 231 V HN 0.714 nan 8.190 nan 0.000 0.455 232 E N -0.252 119.923 120.200 -0.042 0.000 2.445 232 E HA -0.011 4.339 4.350 0.000 0.000 0.189 232 E C 0.432 177.013 176.600 -0.031 0.000 1.069 232 E CA 0.254 56.629 56.400 -0.041 0.000 0.871 232 E CB -0.006 29.669 29.700 -0.042 0.000 0.991 232 E HN 0.713 nan 8.360 nan 0.000 0.481 233 E N 0.976 121.159 120.200 -0.029 0.000 3.575 233 E HA 0.268 4.618 4.350 0.000 0.000 0.201 233 E C 0.078 176.660 176.600 -0.030 0.000 0.999 233 E CA -0.154 56.230 56.400 -0.027 0.000 1.315 233 E CB 0.604 30.288 29.700 -0.026 0.000 1.146 233 E HN 0.125 nan 8.360 nan 0.000 0.453 234 R N 0.485 120.968 120.500 -0.029 0.000 2.629 234 R HA 0.247 4.587 4.340 0.000 0.000 0.408 234 R C 1.303 177.588 176.300 -0.026 0.000 1.057 234 R CA -0.049 56.028 56.100 -0.037 0.000 1.119 234 R CB 0.431 30.709 30.300 -0.037 0.000 1.403 234 R HN 0.039 nan 8.270 nan 0.000 0.576 235 L N 0.915 122.129 121.223 -0.016 0.000 2.044 235 L HA -0.057 4.283 4.340 0.000 0.000 0.205 235 L C 1.498 178.362 176.870 -0.011 0.000 1.075 235 L CA 1.945 56.783 54.840 -0.003 0.000 0.747 235 L CB 0.199 42.257 42.059 -0.002 0.000 0.903 235 L HN 0.050 nan 8.230 nan 0.000 0.435 236 E N -0.352 119.836 120.200 -0.020 0.000 2.077 236 E HA -0.131 4.219 4.350 0.000 0.000 0.193 236 E C 2.106 178.684 176.600 -0.035 0.000 0.989 236 E CA 1.199 57.586 56.400 -0.023 0.000 0.800 236 E CB -0.863 28.823 29.700 -0.024 0.000 0.746 236 E HN 0.565 nan 8.360 nan 0.000 0.452 237 G N 0.159 108.923 108.800 -0.059 0.000 2.459 237 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 237 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 237 G C 1.673 176.526 174.900 -0.078 0.000 1.183 237 G CA 1.494 46.534 45.100 -0.099 0.000 0.776 237 G HN 0.266 nan 8.290 nan 0.000 0.552 238 T N 1.143 115.667 114.554 -0.049 0.000 2.759 238 T HA -0.061 4.289 4.350 0.000 0.000 0.269 238 T C 2.445 177.150 174.700 0.008 0.000 1.042 238 T CA 1.454 63.548 62.100 -0.009 0.000 1.140 238 T CB -0.678 68.202 68.868 0.020 0.000 0.864 238 T HN 0.389 nan 8.240 nan 0.000 0.455 239 G N 1.620 110.420 108.800 0.001 0.000 2.628 239 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 239 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 239 G C 1.857 176.764 174.900 0.012 0.000 1.240 239 G CA 1.281 46.385 45.100 0.007 0.000 0.792 239 G HN 0.596 nan 8.290 nan 0.000 0.593 240 A N 0.424 123.247 122.820 0.005 0.000 1.873 240 A HA -0.128 4.192 4.320 0.000 0.000 0.218 240 A C 2.704 180.309 177.584 0.036 0.000 1.193 240 A CA 3.552 55.598 52.037 0.014 0.000 0.629 240 A CB -1.465 17.537 19.000 0.003 0.000 0.826 240 A HN 0.785 nan 8.150 nan 0.000 0.447 241 T N -2.170 112.411 114.554 0.045 0.000 2.684 241 T HA -0.168 4.182 4.350 0.000 0.000 0.267 241 T C 1.697 176.446 174.700 0.083 0.000 1.036 241 T CA 1.935 64.094 62.100 0.098 0.000 1.148 241 T CB -1.033 67.931 68.868 0.160 0.000 0.863 241 T HN 0.117 nan 8.240 nan 0.000 0.436 242 V N 1.025 120.976 119.914 0.062 0.000 2.343 242 V HA -0.170 3.950 4.120 0.000 0.000 0.247 242 V C 3.239 179.360 176.094 0.045 0.000 1.051 242 V CA 1.632 63.965 62.300 0.054 0.000 1.036 242 V CB -1.085 30.763 31.823 0.042 0.000 0.654 242 V HN 0.689 nan 8.190 nan 0.000 0.451 243 C N -0.410 118.912 119.300 0.036 0.000 2.436 243 C HA -0.147 4.313 4.460 0.000 0.000 0.277 243 C C 2.696 177.707 174.990 0.035 0.000 1.241 243 C CA 1.344 60.380 59.018 0.030 0.000 1.721 243 C CB -1.031 26.723 27.740 0.023 0.000 2.043 243 C HN 0.634 nan 8.230 nan 0.000 0.472 244 L N 1.821 123.068 121.223 0.041 0.000 2.056 244 L HA 0.077 4.417 4.340 0.000 0.000 0.207 244 L C 2.482 179.381 176.870 0.050 0.000 1.078 244 L CA 2.301 57.167 54.840 0.044 0.000 0.749 244 L CB -1.237 40.852 42.059 0.051 0.000 0.901 244 L HN 0.356 nan 8.230 nan 0.000 0.433 245 G N 0.255 109.091 108.800 0.060 0.000 2.663 245 G HA2 -0.363 3.597 3.960 0.000 0.000 0.222 245 G HA3 -0.363 3.597 3.960 0.000 0.000 0.222 245 G C 1.580 176.514 174.900 0.057 0.000 1.146 245 G CA 1.906 47.046 45.100 0.066 0.000 0.764 245 G HN 0.528 nan 8.290 nan 0.000 0.608 246 I N 0.780 121.377 120.570 0.046 0.000 3.035 246 I HA 0.036 4.206 4.170 0.000 0.000 0.271 246 I C 2.503 178.641 176.117 0.035 0.000 1.190 246 I CA 1.078 62.401 61.300 0.038 0.000 1.472 246 I CB 0.063 38.080 38.000 0.027 0.000 1.116 246 I HN 0.338 nan 8.210 nan 0.000 0.443 247 E N 1.196 121.415 120.200 0.032 0.000 2.481 247 E HA -0.100 4.250 4.350 0.000 0.000 0.195 247 E C 1.409 178.027 176.600 0.029 0.000 1.047 247 E CA 0.834 57.250 56.400 0.026 0.000 0.867 247 E CB -0.264 29.449 29.700 0.021 0.000 0.858 247 E HN 0.227 nan 8.360 nan 0.000 0.513 248 K N 0.333 120.755 120.400 0.037 0.000 2.387 248 K HA 0.207 4.527 4.320 0.000 0.000 0.198 248 K C 0.448 177.081 176.600 0.055 0.000 1.022 248 K CA 0.399 56.711 56.287 0.042 0.000 1.128 248 K CB 0.469 32.996 32.500 0.045 0.000 0.853 248 K HN 0.321 nan 8.250 nan 0.000 0.523 249 G N 2.540 111.375 108.800 0.058 0.000 2.171 249 G HA2 -0.261 3.699 3.960 0.000 0.000 0.238 249 G HA3 -0.261 3.699 3.960 0.000 0.000 0.238 249 G C 0.310 175.274 174.900 0.107 0.000 1.039 249 G CA 0.075 45.221 45.100 0.078 0.000 0.759 249 G HN 0.432 nan 8.290 nan 0.000 0.501 250 C N -1.887 117.464 119.300 0.084 0.000 2.362 250 C HA 0.927 5.387 4.460 0.000 0.000 0.363 250 C C 1.344 176.348 174.990 0.023 0.000 1.220 250 C CA -0.297 58.777 59.018 0.094 0.000 2.379 250 C CB 1.822 29.623 27.740 0.102 0.000 2.351 250 C HN 0.370 nan 8.230 nan 0.000 0.582 251 E N -0.133 120.051 120.200 -0.026 0.000 2.175 251 E HA 0.324 4.674 4.350 0.000 0.000 0.195 251 E C -0.281 175.982 176.600 -0.561 0.000 0.934 251 E CA 0.677 56.848 56.400 -0.382 0.000 0.870 251 E CB 0.093 29.383 29.700 -0.684 0.000 0.838 251 E HN 0.730 nan 8.360 nan 0.000 0.474 252 F N 0.027 119.960 119.950 -0.029 0.000 2.538 252 F HA 0.552 5.079 4.527 -0.000 0.000 0.325 252 F C -0.255 175.547 175.800 0.002 0.000 1.066 252 F CA -1.778 56.213 58.000 -0.015 0.000 0.946 252 F CB 1.236 40.220 39.000 -0.028 0.000 1.199 252 F HN -0.336 nan 8.300 nan 0.000 0.473 253 V N -0.019 120.012 119.914 0.196 0.000 2.656 253 V HA 0.651 4.771 4.120 0.000 0.000 0.307 253 V C -0.673 175.471 176.094 0.084 0.000 1.051 253 V CA -1.151 61.221 62.300 0.119 0.000 0.893 253 V CB 1.780 33.648 31.823 0.076 0.000 0.999 253 V HN 0.877 nan 8.190 nan 0.000 0.426 254 R N 3.234 123.759 120.500 0.041 0.000 2.272 254 R HA 0.732 5.072 4.340 0.000 0.000 0.323 254 R C -0.910 175.340 176.300 -0.084 0.000 1.002 254 R CA -0.302 55.789 56.100 -0.016 0.000 0.900 254 R CB 1.414 31.700 30.300 -0.024 0.000 1.151 254 R HN 0.980 nan 8.270 nan 0.000 0.507 255 V N 0.758 120.610 119.914 -0.103 0.000 3.046 255 V HA 0.476 4.596 4.120 0.000 0.000 0.316 255 V C 0.082 176.062 176.094 -0.190 0.000 1.104 255 V CA -0.632 61.579 62.300 -0.148 0.000 1.006 255 V CB 1.969 33.770 31.823 -0.036 0.000 1.058 255 V HN 0.813 nan 8.190 nan 0.000 0.440 256 H N -0.466 118.626 119.070 0.036 0.000 2.388 256 H HA 0.232 4.788 4.556 0.000 0.000 0.304 256 H C 0.317 175.671 175.328 0.044 0.000 1.049 256 H CA 1.084 57.160 56.048 0.047 0.000 1.371 256 H CB 0.311 30.101 29.762 0.047 0.000 1.436 256 H HN 0.704 nan 8.280 nan 0.000 0.544 257 D N 2.312 122.808 120.400 0.161 0.000 2.801 257 D HA 0.001 4.641 4.640 0.000 0.000 0.232 257 D C 1.073 177.399 176.300 0.045 0.000 1.128 257 D CA 0.058 54.114 54.000 0.093 0.000 1.003 257 D CB 0.868 41.713 40.800 0.074 0.000 1.110 257 D HN 0.163 nan 8.370 nan 0.000 0.477 258 V N 1.274 121.208 119.914 0.034 0.000 2.250 258 V HA -0.357 3.763 4.120 0.000 0.000 0.250 258 V C 2.629 178.714 176.094 -0.016 0.000 1.060 258 V CA 1.834 64.128 62.300 -0.010 0.000 1.030 258 V CB -0.516 31.286 31.823 -0.035 0.000 0.643 258 V HN 0.400 nan 8.190 nan 0.000 0.445 259 K N 0.177 120.575 120.400 -0.003 0.000 2.015 259 K HA -0.288 4.032 4.320 0.000 0.000 0.220 259 K C 2.257 178.855 176.600 -0.005 0.000 1.055 259 K CA 2.347 58.630 56.287 -0.006 0.000 0.951 259 K CB -0.257 32.244 32.500 0.002 0.000 0.725 259 K HN 0.708 nan 8.250 nan 0.000 0.449 260 E N 0.176 120.379 120.200 0.004 0.000 2.072 260 E HA -0.184 4.166 4.350 0.000 0.000 0.190 260 E C 2.058 178.661 176.600 0.004 0.000 0.982 260 E CA 0.957 57.359 56.400 0.005 0.000 0.803 260 E CB -0.317 29.388 29.700 0.009 0.000 0.755 260 E HN 0.388 nan 8.360 nan 0.000 0.453 261 M N 1.184 120.787 119.600 0.006 0.000 2.254 261 M HA 0.035 4.515 4.480 0.000 0.000 0.265 261 M C 2.391 178.691 176.300 0.001 0.000 1.066 261 M CA 0.856 56.160 55.300 0.007 0.000 1.123 261 M CB -1.095 31.512 32.600 0.011 0.000 1.388 261 M HN 0.070 nan 8.290 nan 0.000 0.425 262 S N 0.444 116.137 115.700 -0.012 0.000 2.383 262 S HA -0.103 4.367 4.470 0.000 0.000 0.229 262 S C 2.020 176.616 174.600 -0.006 0.000 1.030 262 S CA 1.149 59.337 58.200 -0.021 0.000 1.002 262 S CB -0.021 63.149 63.200 -0.050 0.000 0.829 262 S HN 0.435 nan 8.310 nan 0.000 0.467 263 R N -0.067 120.430 120.500 -0.005 0.000 2.193 263 R HA 0.149 4.489 4.340 0.000 0.000 0.213 263 R C 2.238 178.540 176.300 0.004 0.000 1.055 263 R CA 0.887 56.987 56.100 -0.000 0.000 0.995 263 R CB -0.209 30.091 30.300 -0.001 0.000 0.893 263 R HN 0.507 nan 8.270 nan 0.000 0.459 264 M N -0.189 119.414 119.600 0.006 0.000 2.236 264 M HA 0.013 4.493 4.480 0.000 0.000 0.266 264 M C 2.474 178.781 176.300 0.011 0.000 1.070 264 M CA 1.151 56.456 55.300 0.008 0.000 1.137 264 M CB -0.296 32.310 32.600 0.010 0.000 1.378 264 M HN 0.131 nan 8.290 nan 0.000 0.426 265 A N 1.382 124.210 122.820 0.013 0.000 1.842 265 A HA -0.247 4.073 4.320 0.000 0.000 0.217 265 A C 2.167 179.759 177.584 0.013 0.000 1.206 265 A CA 2.307 54.354 52.037 0.017 0.000 0.630 265 A CB -0.936 18.079 19.000 0.025 0.000 0.839 265 A HN 0.444 nan 8.150 nan 0.000 0.447 266 K N -1.686 118.723 120.400 0.015 0.000 2.127 266 K HA -0.264 4.056 4.320 0.000 0.000 0.208 266 K C 2.031 178.635 176.600 0.007 0.000 1.047 266 K CA 2.140 58.434 56.287 0.012 0.000 0.927 266 K CB -0.246 32.262 32.500 0.013 0.000 0.716 266 K HN 0.368 nan 8.250 nan 0.000 0.450 267 M N 0.634 120.238 119.600 0.007 0.000 2.064 267 M HA -0.120 4.360 4.480 0.000 0.000 0.260 267 M C 1.913 178.217 176.300 0.005 0.000 1.073 267 M CA 1.621 56.924 55.300 0.005 0.000 1.124 267 M CB -0.316 32.287 32.600 0.005 0.000 1.326 267 M HN 0.162 nan 8.290 nan 0.000 0.410 268 M N -0.195 119.410 119.600 0.007 0.000 2.082 268 M HA -0.257 4.223 4.480 0.000 0.000 0.258 268 M C 1.701 178.005 176.300 0.006 0.000 1.069 268 M CA 1.826 57.131 55.300 0.008 0.000 1.102 268 M CB -1.915 30.692 32.600 0.012 0.000 1.336 268 M HN 0.209 nan 8.290 nan 0.000 0.404 269 D N 0.533 120.935 120.400 0.004 0.000 2.203 269 D HA -0.110 4.530 4.640 0.000 0.000 0.199 269 D C 1.790 178.089 176.300 -0.001 0.000 0.997 269 D CA 1.671 55.671 54.000 -0.000 0.000 0.863 269 D CB -0.093 40.705 40.800 -0.004 0.000 0.928 269 D HN 0.447 nan 8.370 nan 0.000 0.458 270 A N -0.862 121.958 122.820 0.001 0.000 2.178 270 A HA 0.105 4.425 4.320 0.000 0.000 0.211 270 A C 2.002 179.586 177.584 0.001 0.000 1.157 270 A CA 0.243 52.280 52.037 -0.000 0.000 0.780 270 A CB -0.074 18.926 19.000 0.000 0.000 0.828 270 A HN 0.107 nan 8.150 nan 0.000 0.476 271 M N -0.410 119.192 119.600 0.002 0.000 2.369 271 M HA 0.100 4.580 4.480 0.000 0.000 0.254 271 M C 2.143 178.444 176.300 0.002 0.000 1.136 271 M CA 1.273 56.574 55.300 0.003 0.000 1.190 271 M CB -0.601 32.002 32.600 0.004 0.000 1.289 271 M HN 0.549 nan 8.290 nan 0.000 0.468 272 I N -0.219 120.353 120.570 0.004 0.000 2.908 272 I HA -0.008 4.162 4.170 0.000 0.000 0.271 272 I C 0.752 176.870 176.117 0.002 0.000 1.275 272 I CA 1.025 62.327 61.300 0.004 0.000 1.446 272 I CB -1.303 36.701 38.000 0.008 0.000 1.092 272 I HN 0.573 nan 8.210 nan 0.000 0.482 273 G N 2.364 111.164 108.800 0.001 0.000 2.368 273 G HA2 -0.301 3.659 3.960 0.000 0.000 0.290 273 G HA3 -0.301 3.659 3.960 0.000 0.000 0.290 273 G C -0.069 174.830 174.900 -0.002 0.000 1.098 273 G CA 0.518 45.617 45.100 -0.001 0.000 1.073 273 G HN 0.750 nan 8.290 nan 0.000 0.511 274 K N 0.000 120.399 120.400 -0.002 0.000 2.780 274 K HA 0.000 4.320 4.320 0.000 0.000 0.191 274 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 274 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543