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 1crk_1_B DATA FIRST_RESID 1 DATA SEQUENCE TVHEKRKLFP PSADYPDLRK HNNCMAECLT PAIYAKLRDK LTPNGYSLDQ DATA SEQUENCE CIQTGVDNPG HPFIKTVGMV AGDEESYEVF AEIFDPVIKA RHNGYDPRTM DATA SEQUENCE KHHTDLDASK ITHGQFDERY VLSSRVRTGR SIRGLSLPPA CSRAERREVE DATA SEQUENCE NVVVTALAGL KGDLSGKYYS LTNMSERDQQ QLIDDHFLFD KPVSPLLTCA DATA SEQUENCE GMARDWPDAR GIWHNNDKTF LVWINEEDHT RVISMEKGGN MKRVFERFCR DATA SEQUENCE GLKEVERLIK ERGWEFMWNE RLGYVLTCPS NLGTGLRAGV HVKLPRLSKD DATA SEQUENCE PRFPKILENL RLQKRGTGGV DTAAVADVYD ISNLDRMGRS EVELVQIVID DATA SEQUENCE GVNYLVDCEK KLEKGQDIKV PPPLPQFGRK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.686 174.700 -0.024 0.000 1.109 1 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 1 T CB 0.000 68.876 68.868 0.013 0.000 0.612 2 V N 2.583 122.442 119.914 -0.091 0.000 2.370 2 V HA 0.733 4.854 4.120 0.001 0.000 0.279 2 V C -0.289 175.621 176.094 -0.308 0.000 1.029 2 V CA -0.258 61.953 62.300 -0.148 0.000 0.870 2 V CB 0.649 32.363 31.823 -0.182 0.000 0.984 2 V HN 0.868 nan 8.190 nan 0.000 0.451 3 H N 2.705 121.780 119.070 0.010 0.000 2.887 3 H HA 0.584 5.140 4.556 0.001 0.000 0.290 3 H C -1.287 174.052 175.328 0.019 0.000 1.429 3 H CA -0.728 55.329 56.048 0.014 0.000 1.137 3 H CB 2.252 32.019 29.762 0.008 0.000 1.824 3 H HN 0.754 nan 8.280 nan 0.000 0.520 4 E N 0.779 121.123 120.200 0.239 0.000 2.388 4 E HA 0.193 4.543 4.350 0.001 0.000 0.289 4 E C -0.907 175.741 176.600 0.080 0.000 0.944 4 E CA -0.405 56.068 56.400 0.121 0.000 0.792 4 E CB 1.364 31.120 29.700 0.095 0.000 1.239 4 E HN 0.453 nan 8.360 nan 0.000 0.412 5 K N 2.659 123.087 120.400 0.046 0.000 2.668 5 K HA 0.008 4.328 4.320 0.001 0.000 0.204 5 K C 1.436 178.051 176.600 0.025 0.000 1.016 5 K CA 0.044 56.342 56.287 0.018 0.000 1.131 5 K CB -0.046 32.460 32.500 0.009 0.000 0.891 5 K HN 0.308 nan 8.250 nan 0.000 0.499 6 R N 1.488 122.013 120.500 0.042 0.000 2.303 6 R HA -0.098 4.242 4.340 0.001 0.000 0.225 6 R C 0.113 176.445 176.300 0.053 0.000 1.114 6 R CA 0.894 57.024 56.100 0.050 0.000 1.007 6 R CB -0.008 30.323 30.300 0.052 0.000 0.861 6 R HN -0.180 nan 8.270 nan 0.000 0.471 7 K N 0.972 121.391 120.400 0.032 0.000 1.895 7 K HA -0.106 4.214 4.320 0.001 0.000 0.229 7 K C 0.323 176.917 176.600 -0.010 0.000 1.161 7 K CA 0.118 56.414 56.287 0.014 0.000 1.288 7 K CB 0.086 32.575 32.500 -0.020 0.000 0.962 7 K HN 0.114 nan 8.250 nan 0.000 0.326 8 L N 2.075 123.310 121.223 0.021 0.000 2.653 8 L HA 0.435 4.775 4.340 0.001 0.000 0.230 8 L C -0.572 176.129 176.870 -0.283 0.000 1.055 8 L CA 0.997 55.801 54.840 -0.061 0.000 0.880 8 L CB 0.246 42.364 42.059 0.099 0.000 1.195 8 L HN 0.298 nan 8.230 nan 0.000 0.492 9 F N -0.376 119.585 119.950 0.019 0.000 2.675 9 F HA 0.597 5.124 4.527 0.001 0.000 0.324 9 F C -2.105 173.710 175.800 0.025 0.000 1.106 9 F CA -2.181 55.832 58.000 0.022 0.000 0.970 9 F CB 0.367 39.385 39.000 0.030 0.000 1.385 9 F HN -0.262 nan 8.300 nan 0.000 0.489 10 P HA 0.143 nan 4.420 nan 0.000 0.271 10 P C -2.095 175.308 177.300 0.172 0.000 1.216 10 P CA -1.082 62.103 63.100 0.142 0.000 0.776 10 P CB 0.233 31.997 31.700 0.107 0.000 0.881 11 P HA -0.202 nan 4.420 nan 0.000 0.217 11 P C 1.191 178.651 177.300 0.266 0.000 1.151 11 P CA 1.586 64.789 63.100 0.171 0.000 0.849 11 P CB -0.162 31.587 31.700 0.082 0.000 0.787 12 S N 0.093 115.904 115.700 0.184 0.000 2.399 12 S HA -0.096 4.374 4.470 0.001 0.000 0.231 12 S C 2.121 176.793 174.600 0.120 0.000 1.022 12 S CA 1.223 59.510 58.200 0.146 0.000 0.983 12 S CB -0.909 62.315 63.200 0.040 0.000 0.803 12 S HN 0.233 nan 8.310 nan 0.000 0.480 13 A N 0.944 123.827 122.820 0.105 0.000 2.125 13 A HA -0.107 4.214 4.320 0.001 0.000 0.219 13 A C 1.484 179.068 177.584 0.000 0.000 1.156 13 A CA 1.256 53.312 52.037 0.032 0.000 0.671 13 A CB -0.209 18.807 19.000 0.026 0.000 0.794 13 A HN 0.288 nan 8.150 nan 0.000 0.459 14 D N -2.333 118.135 120.400 0.113 0.000 2.368 14 D HA 0.129 4.769 4.640 0.001 0.000 0.218 14 D C -0.526 175.782 176.300 0.013 0.000 1.112 14 D CA -0.198 53.869 54.000 0.112 0.000 0.834 14 D CB -0.080 40.873 40.800 0.254 0.000 0.953 14 D HN 0.463 nan 8.370 nan 0.000 0.505 15 Y N 3.126 123.296 120.300 -0.216 0.000 2.442 15 Y HA 0.178 4.729 4.550 0.001 0.000 0.330 15 Y C -1.769 173.868 175.900 -0.439 0.000 1.129 15 Y CA -1.733 56.039 58.100 -0.546 0.000 1.365 15 Y CB 0.488 38.762 38.460 -0.311 0.000 1.233 15 Y HN -0.042 nan 8.280 nan 0.000 0.529 16 P HA 0.021 nan 4.420 nan 0.000 0.272 16 P C -1.108 175.921 177.300 -0.453 0.000 1.223 16 P CA -0.268 62.472 63.100 -0.601 0.000 0.784 16 P CB 0.835 32.133 31.700 -0.669 0.000 0.923 17 D N 2.116 122.346 120.400 -0.283 0.000 2.453 17 D HA 0.111 4.751 4.640 0.001 0.000 0.223 17 D C 0.318 176.445 176.300 -0.288 0.000 1.183 17 D CA -0.098 53.794 54.000 -0.180 0.000 0.933 17 D CB -0.531 40.214 40.800 -0.093 0.000 1.038 17 D HN 0.226 nan 8.370 nan 0.000 0.513 18 L N 3.672 124.704 121.223 -0.319 0.000 2.848 18 L HA 0.280 4.621 4.340 0.001 0.000 0.240 18 L C 2.135 178.966 176.870 -0.064 0.000 1.232 18 L CA -0.309 54.264 54.840 -0.445 0.000 1.031 18 L CB 0.078 41.882 42.059 -0.425 0.000 1.338 18 L HN 0.208 nan 8.230 nan 0.000 0.509 19 R N 0.706 121.215 120.500 0.014 0.000 2.096 19 R HA -0.104 4.237 4.340 0.001 0.000 0.235 19 R C 1.166 177.522 176.300 0.093 0.000 1.127 19 R CA 1.160 57.290 56.100 0.051 0.000 0.968 19 R CB 0.013 30.332 30.300 0.032 0.000 0.861 19 R HN 0.302 nan 8.270 nan 0.000 0.440 20 K N -0.041 120.460 120.400 0.169 0.000 2.437 20 K HA 0.100 4.420 4.320 0.001 0.000 0.205 20 K C -0.653 175.972 176.600 0.041 0.000 1.026 20 K CA -0.105 56.234 56.287 0.088 0.000 1.153 20 K CB 0.486 33.006 32.500 0.034 0.000 0.863 20 K HN 0.136 nan 8.250 nan 0.000 0.502 21 H N 1.229 120.278 119.070 -0.034 0.000 2.467 21 H HA 0.227 4.783 4.556 0.001 0.000 0.331 21 H C -0.158 175.152 175.328 -0.030 0.000 1.120 21 H CA -0.712 55.314 56.048 -0.036 0.000 1.270 21 H CB 0.794 30.524 29.762 -0.054 0.000 1.466 21 H HN 0.141 nan 8.280 nan 0.000 0.504 22 N N 2.583 121.295 118.700 0.020 0.000 2.762 22 N HA 0.164 4.904 4.740 0.001 0.000 0.252 22 N C -1.378 174.142 175.510 0.016 0.000 1.269 22 N CA -0.760 52.300 53.050 0.016 0.000 0.799 22 N CB 0.838 39.315 38.487 -0.016 0.000 1.173 22 N HN 0.587 nan 8.380 nan 0.000 0.516 23 N N -0.998 117.724 118.700 0.036 0.000 2.357 23 N HA 0.303 5.043 4.740 0.001 0.000 0.284 23 N C 0.306 175.826 175.510 0.016 0.000 1.236 23 N CA -0.753 52.312 53.050 0.025 0.000 0.774 23 N CB 0.832 39.338 38.487 0.031 0.000 1.534 23 N HN 0.063 nan 8.380 nan 0.000 0.478 24 C N -0.356 118.949 119.300 0.010 0.000 2.403 24 C HA -0.094 4.366 4.460 0.001 0.000 0.279 24 C C 2.485 177.472 174.990 -0.006 0.000 1.269 24 C CA 0.620 59.642 59.018 0.007 0.000 1.774 24 C CB -1.101 26.646 27.740 0.012 0.000 1.993 24 C HN 0.756 nan 8.230 nan 0.000 0.496 25 M N 1.622 121.208 119.600 -0.023 0.000 2.059 25 M HA -0.091 4.390 4.480 0.001 0.000 0.259 25 M C 2.464 178.726 176.300 -0.064 0.000 1.072 25 M CA 2.511 57.773 55.300 -0.063 0.000 1.117 25 M CB -1.262 31.286 32.600 -0.087 0.000 1.320 25 M HN 0.309 nan 8.290 nan 0.000 0.408 26 A N -0.120 122.670 122.820 -0.050 0.000 1.940 26 A HA -0.226 4.094 4.320 0.001 0.000 0.219 26 A C 2.067 179.635 177.584 -0.026 0.000 1.176 26 A CA 2.048 54.048 52.037 -0.062 0.000 0.631 26 A CB -0.972 18.030 19.000 0.003 0.000 0.814 26 A HN 0.736 nan 8.150 nan 0.000 0.446 27 E N -1.458 118.740 120.200 -0.003 0.000 2.204 27 E HA -0.138 4.212 4.350 0.001 0.000 0.194 27 E C 1.315 177.922 176.600 0.011 0.000 0.989 27 E CA 1.134 57.539 56.400 0.008 0.000 0.824 27 E CB -0.090 29.617 29.700 0.011 0.000 0.756 27 E HN 0.631 nan 8.360 nan 0.000 0.477 28 C N -0.069 119.233 119.300 0.004 0.000 3.188 28 C HA 0.276 4.737 4.460 0.001 0.000 0.315 28 C C 0.592 175.595 174.990 0.020 0.000 1.285 28 C CA -0.787 58.239 59.018 0.015 0.000 1.729 28 C CB -0.287 27.462 27.740 0.016 0.000 2.257 28 C HN 0.272 nan 8.230 nan 0.000 0.645 29 L N 2.579 123.805 121.223 0.005 0.000 2.439 29 L HA 0.433 4.773 4.340 0.001 0.000 0.269 29 L C 0.472 177.412 176.870 0.117 0.000 1.179 29 L CA 1.382 56.242 54.840 0.033 0.000 0.828 29 L CB 0.809 42.836 42.059 -0.055 0.000 1.106 29 L HN 0.390 nan 8.230 nan 0.000 0.467 30 T N 1.060 115.725 114.554 0.185 0.000 2.909 30 T HA 0.488 4.838 4.350 0.001 0.000 0.299 30 T C -2.178 172.661 174.700 0.232 0.000 1.073 30 T CA -1.600 60.611 62.100 0.185 0.000 0.999 30 T CB 1.580 70.503 68.868 0.090 0.000 1.098 30 T HN 0.363 nan 8.240 nan 0.000 0.477 31 P HA -0.176 nan 4.420 nan 0.000 0.218 31 P C 1.624 178.941 177.300 0.029 0.000 1.152 31 P CA 1.990 64.948 63.100 -0.238 0.000 0.857 31 P CB -0.142 31.329 31.700 -0.381 0.000 0.787 32 A N -1.308 121.534 122.820 0.037 0.000 1.897 32 A HA -0.138 4.183 4.320 0.001 0.000 0.215 32 A C 2.216 179.851 177.584 0.086 0.000 1.181 32 A CA 1.264 53.331 52.037 0.051 0.000 0.620 32 A CB -1.438 17.581 19.000 0.031 0.000 0.821 32 A HN 0.110 nan 8.150 nan 0.000 0.443 33 I N -2.084 118.555 120.570 0.115 0.000 2.202 33 I HA -0.243 3.928 4.170 0.001 0.000 0.242 33 I C 2.443 178.633 176.117 0.122 0.000 1.091 33 I CA 1.556 62.922 61.300 0.109 0.000 1.368 33 I CB -0.370 37.695 38.000 0.110 0.000 1.058 33 I HN 0.493 nan 8.210 nan 0.000 0.410 34 Y N 1.651 122.012 120.300 0.101 0.000 2.128 34 Y HA -0.329 4.222 4.550 0.001 0.000 0.284 34 Y C 2.539 178.491 175.900 0.086 0.000 1.154 34 Y CA 1.575 59.739 58.100 0.106 0.000 1.149 34 Y CB -0.517 38.103 38.460 0.267 0.000 0.976 34 Y HN 0.138 nan 8.280 nan 0.000 0.505 35 A N -0.033 122.844 122.820 0.095 0.000 1.933 35 A HA -0.236 4.084 4.320 0.001 0.000 0.218 35 A C 2.295 179.867 177.584 -0.021 0.000 1.175 35 A CA 1.967 54.020 52.037 0.026 0.000 0.628 35 A CB -0.758 18.285 19.000 0.071 0.000 0.814 35 A HN 0.526 nan 8.150 nan 0.000 0.444 36 K N -0.614 119.788 120.400 0.003 0.000 2.148 36 K HA 0.035 4.356 4.320 0.001 0.000 0.204 36 K C 1.485 178.083 176.600 -0.003 0.000 1.050 36 K CA 1.226 57.522 56.287 0.015 0.000 0.942 36 K CB -0.167 32.352 32.500 0.032 0.000 0.724 36 K HN 0.487 nan 8.250 nan 0.000 0.446 37 L N -0.357 120.837 121.223 -0.047 0.000 2.556 37 L HA 0.160 4.500 4.340 0.001 0.000 0.226 37 L C 2.357 179.177 176.870 -0.084 0.000 1.089 37 L CA -0.102 54.735 54.840 -0.006 0.000 0.864 37 L CB -0.124 41.966 42.059 0.052 0.000 1.067 37 L HN 0.126 nan 8.230 nan 0.000 0.477 38 R N 1.180 121.517 120.500 -0.272 0.000 2.112 38 R HA -0.204 4.136 4.340 0.001 0.000 0.242 38 R C 0.774 177.010 176.300 -0.107 0.000 1.137 38 R CA 2.209 58.100 56.100 -0.348 0.000 0.944 38 R CB -0.074 29.964 30.300 -0.436 0.000 0.857 38 R HN 0.314 nan 8.270 nan 0.000 0.435 39 D N 0.468 120.863 120.400 -0.008 0.000 2.395 39 D HA 0.029 4.669 4.640 0.001 0.000 0.226 39 D C -0.421 175.926 176.300 0.077 0.000 1.146 39 D CA 0.199 54.246 54.000 0.077 0.000 0.830 39 D CB 0.379 41.278 40.800 0.165 0.000 0.958 39 D HN 0.086 nan 8.370 nan 0.000 0.501 40 K N 1.271 121.704 120.400 0.054 0.000 2.258 40 K HA 0.386 4.706 4.320 0.001 0.000 0.284 40 K C 0.326 177.006 176.600 0.133 0.000 1.051 40 K CA -0.321 55.974 56.287 0.014 0.000 0.923 40 K CB 2.035 34.539 32.500 0.006 0.000 1.046 40 K HN 0.057 nan 8.250 nan 0.000 0.474 41 L N 1.789 123.040 121.223 0.046 0.000 2.334 41 L HA 0.368 4.709 4.340 0.001 0.000 0.272 41 L C 0.904 177.768 176.870 -0.009 0.000 1.020 41 L CA -0.946 53.949 54.840 0.091 0.000 0.812 41 L CB 1.722 43.828 42.059 0.079 0.000 1.264 41 L HN 0.658 nan 8.230 nan 0.000 0.439 42 T N -1.967 112.612 114.554 0.042 0.000 2.868 42 T HA 0.187 4.537 4.350 0.001 0.000 0.292 42 T C -1.893 172.823 174.700 0.028 0.000 1.028 42 T CA -1.564 60.526 62.100 -0.016 0.000 1.059 42 T CB 0.913 69.822 68.868 0.069 0.000 0.991 42 T HN 0.351 nan 8.240 nan 0.000 0.531 43 P HA -0.173 nan 4.420 nan 0.000 0.219 43 P C 1.127 178.455 177.300 0.047 0.000 1.153 43 P CA 1.315 64.427 63.100 0.020 0.000 0.865 43 P CB 0.000 31.707 31.700 0.012 0.000 0.788 44 N N -2.883 115.860 118.700 0.071 0.000 2.254 44 N HA 0.102 4.843 4.740 0.001 0.000 0.190 44 N C 1.060 176.643 175.510 0.121 0.000 1.107 44 N CA 1.071 54.174 53.050 0.090 0.000 0.869 44 N CB 0.618 39.160 38.487 0.092 0.000 0.983 44 N HN 0.165 nan 8.380 nan 0.000 0.487 45 G N 0.764 109.648 108.800 0.140 0.000 2.138 45 G HA2 -0.254 3.707 3.960 0.001 0.000 0.193 45 G HA3 -0.254 3.707 3.960 0.001 0.000 0.193 45 G C -0.405 174.620 174.900 0.207 0.000 0.998 45 G CA -0.519 44.669 45.100 0.146 0.000 0.668 45 G HN 0.294 nan 8.290 nan 0.000 0.516 46 Y N 2.614 122.990 120.300 0.128 0.000 2.411 46 Y HA 0.477 5.027 4.550 0.001 0.000 0.333 46 Y C 1.032 177.092 175.900 0.268 0.000 1.186 46 Y CA -0.073 58.129 58.100 0.170 0.000 1.381 46 Y CB 1.012 39.589 38.460 0.195 0.000 1.273 46 Y HN 0.513 nan 8.280 nan 0.000 0.546 47 S N 4.545 120.074 115.700 -0.284 0.000 2.568 47 S HA 0.294 4.764 4.470 0.001 0.000 0.302 47 S C 0.494 174.779 174.600 -0.525 0.000 1.082 47 S CA -0.931 57.167 58.200 -0.170 0.000 1.009 47 S CB 1.669 64.762 63.200 -0.178 0.000 1.069 47 S HN 0.754 nan 8.310 nan 0.000 0.500 48 L N 0.907 121.699 121.223 -0.718 0.000 2.079 48 L HA -0.102 4.238 4.340 0.001 0.000 0.210 48 L C 1.714 178.296 176.870 -0.480 0.000 1.081 48 L CA 2.068 56.342 54.840 -0.944 0.000 0.752 48 L CB -0.831 40.795 42.059 -0.722 0.000 0.896 48 L HN 0.816 nan 8.230 nan 0.000 0.433 49 D N -0.758 119.457 120.400 -0.308 0.000 2.144 49 D HA -0.210 4.431 4.640 0.001 0.000 0.199 49 D C 2.065 178.236 176.300 -0.215 0.000 0.984 49 D CA 1.528 55.426 54.000 -0.170 0.000 0.834 49 D CB 0.057 40.800 40.800 -0.094 0.000 0.955 49 D HN 0.635 nan 8.370 nan 0.000 0.465 50 Q N -0.206 119.383 119.800 -0.351 0.000 2.137 50 Q HA -0.057 4.284 4.340 0.001 0.000 0.198 50 Q C 2.569 178.458 176.000 -0.184 0.000 0.960 50 Q CA 0.594 56.186 55.803 -0.352 0.000 0.847 50 Q CB 0.007 28.283 28.738 -0.771 0.000 0.915 50 Q HN 0.288 nan 8.270 nan 0.000 0.448 51 C N 1.316 120.486 119.300 -0.217 0.000 2.388 51 C HA -0.164 4.296 4.460 0.001 0.000 0.277 51 C C 2.489 177.423 174.990 -0.095 0.000 1.210 51 C CA 1.057 60.057 59.018 -0.031 0.000 1.743 51 C CB -0.999 26.617 27.740 -0.206 0.000 2.047 51 C HN 0.642 nan 8.230 nan 0.000 0.458 52 I N -0.245 120.220 120.570 -0.175 0.000 3.684 52 I HA 0.041 4.211 4.170 0.001 0.000 0.304 52 I C 2.138 178.191 176.117 -0.106 0.000 1.278 52 I CA 0.725 61.931 61.300 -0.156 0.000 1.272 52 I CB -0.606 37.282 38.000 -0.187 0.000 1.029 52 I HN 0.238 nan 8.210 nan 0.000 0.458 53 Q N 1.714 121.467 119.800 -0.078 0.000 2.020 53 Q HA -0.207 4.133 4.340 0.001 0.000 0.202 53 Q C 2.358 178.341 176.000 -0.028 0.000 0.982 53 Q CA 3.058 58.826 55.803 -0.057 0.000 0.838 53 Q CB -0.667 28.048 28.738 -0.039 0.000 0.899 53 Q HN 0.526 nan 8.270 nan 0.000 0.423 54 T N -1.250 113.302 114.554 -0.003 0.000 2.737 54 T HA -0.154 4.196 4.350 0.001 0.000 0.269 54 T C 1.566 176.274 174.700 0.014 0.000 1.040 54 T CA 1.665 63.773 62.100 0.012 0.000 1.142 54 T CB -0.708 68.176 68.868 0.027 0.000 0.861 54 T HN 0.541 nan 8.240 nan 0.000 0.456 55 G N -0.165 108.635 108.800 0.001 0.000 2.484 55 G HA2 -0.040 3.920 3.960 0.001 0.000 0.218 55 G HA3 -0.040 3.920 3.960 0.001 0.000 0.218 55 G C 1.617 176.559 174.900 0.071 0.000 1.130 55 G CA 0.812 45.925 45.100 0.021 0.000 0.784 55 G HN 0.514 nan 8.290 nan 0.000 0.543 56 V N 0.720 120.632 119.914 -0.003 0.000 2.535 56 V HA -0.055 4.066 4.120 0.001 0.000 0.246 56 V C 2.174 178.353 176.094 0.141 0.000 1.045 56 V CA 1.570 63.853 62.300 -0.028 0.000 1.058 56 V CB -0.083 31.654 31.823 -0.143 0.000 0.689 56 V HN 0.328 nan 8.190 nan 0.000 0.461 57 D N 0.276 120.715 120.400 0.064 0.000 2.323 57 D HA -0.013 4.628 4.640 0.001 0.000 0.209 57 D C 0.260 176.579 176.300 0.032 0.000 0.973 57 D CA 0.632 54.660 54.000 0.047 0.000 0.874 57 D CB 0.119 40.927 40.800 0.013 0.000 0.930 57 D HN 0.384 nan 8.370 nan 0.000 0.521 58 N N 0.831 119.549 118.700 0.031 0.000 2.746 58 N HA 0.156 4.897 4.740 0.001 0.000 0.250 58 N C -2.022 173.428 175.510 -0.100 0.000 1.146 58 N CA -1.146 51.885 53.050 -0.032 0.000 0.828 58 N CB 2.174 40.655 38.487 -0.010 0.000 1.158 58 N HN -0.095 nan 8.380 nan 0.000 0.519 59 P HA -0.015 nan 4.420 nan 0.000 0.214 59 P C 0.771 177.906 177.300 -0.275 0.000 1.163 59 P CA 1.254 63.921 63.100 -0.722 0.000 0.883 59 P CB 0.462 31.675 31.700 -0.812 0.000 0.788 60 G N -2.545 106.163 108.800 -0.153 0.000 2.298 60 G HA2 0.030 3.991 3.960 0.001 0.000 0.309 60 G HA3 0.030 3.991 3.960 0.001 0.000 0.309 60 G C -1.718 173.204 174.900 0.036 0.000 1.279 60 G CA -0.520 44.556 45.100 -0.040 0.000 1.042 60 G HN 0.472 nan 8.290 nan 0.000 0.480 61 H N 0.256 119.297 119.070 -0.049 0.000 3.087 61 H HA 0.380 4.936 4.556 0.001 0.000 0.348 61 H C -2.223 173.118 175.328 0.021 0.000 1.092 61 H CA -0.902 55.114 56.048 -0.053 0.000 1.285 61 H CB 2.550 32.254 29.762 -0.097 0.000 1.875 61 H HN 0.202 nan 8.280 nan 0.000 0.512 62 P HA -0.148 nan 4.420 nan 0.000 0.218 62 P C 1.318 178.609 177.300 -0.015 0.000 1.146 62 P CA 0.883 63.861 63.100 -0.204 0.000 0.813 62 P CB -0.014 31.560 31.700 -0.210 0.000 0.778 63 F N -0.130 119.629 119.950 -0.320 0.000 2.007 63 F HA -0.134 4.393 4.527 0.001 0.000 0.298 63 F C 1.487 177.278 175.800 -0.016 0.000 1.197 63 F CA 0.574 58.538 58.000 -0.060 0.000 1.195 63 F CB -1.552 37.548 39.000 0.166 0.000 0.951 63 F HN -0.146 nan 8.300 nan 0.000 0.512 64 I N 1.698 122.436 120.570 0.280 0.000 2.436 64 I HA 0.069 4.239 4.170 0.001 0.000 0.289 64 I C 0.063 176.225 176.117 0.075 0.000 1.083 64 I CA -0.180 61.200 61.300 0.134 0.000 1.372 64 I CB -0.165 37.914 38.000 0.132 0.000 1.408 64 I HN 0.019 nan 8.210 nan 0.000 0.516 65 K N 6.150 126.570 120.400 0.034 0.000 2.227 65 K HA 0.396 4.716 4.320 0.001 0.000 0.280 65 K C -0.117 176.490 176.600 0.013 0.000 1.041 65 K CA -0.377 55.920 56.287 0.016 0.000 0.905 65 K CB 0.883 33.383 32.500 -0.001 0.000 1.068 65 K HN 0.821 nan 8.250 nan 0.000 0.470 66 T N -1.650 112.914 114.554 0.016 0.000 2.927 66 T HA 0.306 4.657 4.350 0.001 0.000 0.286 66 T C 1.163 175.873 174.700 0.016 0.000 1.040 66 T CA -0.963 61.148 62.100 0.018 0.000 1.010 66 T CB 1.326 70.208 68.868 0.024 0.000 1.177 66 T HN 0.135 nan 8.240 nan 0.000 0.546 67 V N 0.424 120.353 119.914 0.026 0.000 2.341 67 V HA 0.384 4.504 4.120 0.001 0.000 0.240 67 V C 2.355 178.462 176.094 0.022 0.000 1.035 67 V CA 1.361 63.681 62.300 0.033 0.000 1.033 67 V CB -1.371 30.493 31.823 0.068 0.000 0.678 67 V HN 1.449 nan 8.190 nan 0.000 0.464 68 G N 0.399 109.213 108.800 0.023 0.000 2.179 68 G HA2 -0.204 3.757 3.960 0.001 0.000 0.220 68 G HA3 -0.204 3.757 3.960 0.001 0.000 0.220 68 G C 0.036 174.924 174.900 -0.021 0.000 0.990 68 G CA 0.396 45.499 45.100 0.006 0.000 0.646 68 G HN 0.669 nan 8.290 nan 0.000 0.517 69 M N -2.402 117.192 119.600 -0.009 0.000 3.213 69 M HA 0.904 5.385 4.480 0.001 0.000 0.278 69 M C -1.469 174.878 176.300 0.079 0.000 1.332 69 M CA -1.195 54.085 55.300 -0.034 0.000 0.810 69 M CB 2.304 34.778 32.600 -0.209 0.000 1.676 69 M HN 0.470 nan 8.290 nan 0.000 0.463 70 V N 0.107 120.104 119.914 0.138 0.000 3.204 70 V HA 0.825 4.945 4.120 0.001 0.000 0.298 70 V C -1.518 174.759 176.094 0.305 0.000 1.328 70 V CA -0.422 62.005 62.300 0.211 0.000 1.035 70 V CB 2.433 34.343 31.823 0.146 0.000 1.095 70 V HN 1.124 nan 8.190 nan 0.000 0.442 71 A N 1.766 124.669 122.820 0.139 0.000 2.288 71 A HA 0.718 5.038 4.320 0.001 0.000 0.320 71 A C 0.965 178.434 177.584 -0.191 0.000 1.217 71 A CA 0.242 52.251 52.037 -0.047 0.000 0.840 71 A CB 1.424 20.133 19.000 -0.484 0.000 1.179 71 A HN 1.319 nan 8.150 nan 0.000 0.504 72 G N 1.387 109.893 108.800 -0.491 0.000 2.426 72 G HA2 0.279 4.240 3.960 0.001 0.000 0.214 72 G HA3 0.279 4.240 3.960 0.001 0.000 0.214 72 G C 0.185 174.774 174.900 -0.517 0.000 1.156 72 G CA 1.155 45.570 45.100 -1.141 0.000 0.802 72 G HN 0.854 nan 8.290 nan 0.000 0.534 73 D N -2.701 117.531 120.400 -0.279 0.000 2.664 73 D HA 0.220 4.861 4.640 0.001 0.000 0.292 73 D C 0.705 176.980 176.300 -0.042 0.000 1.214 73 D CA -0.726 53.209 54.000 -0.109 0.000 0.932 73 D CB 0.775 41.550 40.800 -0.042 0.000 1.420 73 D HN -0.022 nan 8.370 nan 0.000 0.471 74 E N -0.657 119.551 120.200 0.013 0.000 2.153 74 E HA -0.216 4.135 4.350 0.001 0.000 0.194 74 E C 0.834 177.455 176.600 0.034 0.000 0.988 74 E CA 1.199 57.631 56.400 0.053 0.000 0.811 74 E CB 0.114 29.846 29.700 0.054 0.000 0.746 74 E HN 0.463 nan 8.360 nan 0.000 0.466 75 E N -0.110 120.088 120.200 -0.003 0.000 2.347 75 E HA -0.048 4.303 4.350 0.001 0.000 0.196 75 E C 1.881 178.423 176.600 -0.096 0.000 1.008 75 E CA 0.668 57.042 56.400 -0.044 0.000 0.852 75 E CB 0.151 29.821 29.700 -0.050 0.000 0.783 75 E HN 0.103 nan 8.360 nan 0.000 0.505 76 S N 0.055 115.715 115.700 -0.067 0.000 2.383 76 S HA -0.174 4.296 4.470 0.001 0.000 0.229 76 S C 1.278 175.774 174.600 -0.172 0.000 1.030 76 S CA 0.962 59.166 58.200 0.005 0.000 1.002 76 S CB -0.326 62.944 63.200 0.116 0.000 0.829 76 S HN 0.367 nan 8.310 nan 0.000 0.467 77 Y N 1.384 121.507 120.300 -0.294 0.000 2.497 77 Y HA 0.008 4.558 4.550 0.001 0.000 0.292 77 Y C 2.430 178.234 175.900 -0.160 0.000 1.137 77 Y CA 0.843 58.671 58.100 -0.455 0.000 1.285 77 Y CB -0.025 38.178 38.460 -0.428 0.000 0.991 77 Y HN 0.376 nan 8.280 nan 0.000 0.556 78 E N -0.978 119.210 120.200 -0.021 0.000 2.228 78 E HA -0.044 4.306 4.350 0.001 0.000 0.197 78 E C 2.024 178.572 176.600 -0.085 0.000 0.909 78 E CA 0.665 57.045 56.400 -0.032 0.000 0.911 78 E CB -0.047 29.622 29.700 -0.053 0.000 0.887 78 E HN 0.144 nan 8.360 nan 0.000 0.481 79 V N 0.885 120.657 119.914 -0.236 0.000 2.343 79 V HA -0.187 3.933 4.120 0.001 0.000 0.247 79 V C 1.196 177.060 176.094 -0.383 0.000 1.051 79 V CA 1.505 63.532 62.300 -0.456 0.000 1.036 79 V CB -0.413 30.885 31.823 -0.876 0.000 0.654 79 V HN 0.255 nan 8.190 nan 0.000 0.451 80 F N -0.291 119.745 119.950 0.145 0.000 2.850 80 F HA 0.586 5.113 4.527 0.001 0.000 0.306 80 F C 1.594 177.561 175.800 0.278 0.000 1.162 80 F CA -0.194 57.919 58.000 0.188 0.000 1.327 80 F CB -0.890 38.246 39.000 0.227 0.000 0.953 80 F HN -0.012 nan 8.300 nan 0.000 0.507 81 A N -0.027 122.979 122.820 0.309 0.000 1.978 81 A HA -0.229 4.092 4.320 0.001 0.000 0.220 81 A C 2.169 179.893 177.584 0.235 0.000 1.170 81 A CA 1.712 53.914 52.037 0.274 0.000 0.636 81 A CB -0.525 18.560 19.000 0.140 0.000 0.810 81 A HN 0.459 nan 8.150 nan 0.000 0.448 82 E N -1.531 118.778 120.200 0.182 0.000 2.401 82 E HA -0.124 4.226 4.350 0.001 0.000 0.199 82 E C 1.362 178.032 176.600 0.117 0.000 1.023 82 E CA 0.980 57.456 56.400 0.128 0.000 0.859 82 E CB -0.033 29.728 29.700 0.102 0.000 0.780 82 E HN 0.663 nan 8.360 nan 0.000 0.523 83 I N -1.690 118.959 120.570 0.132 0.000 4.124 83 I HA 0.061 4.231 4.170 0.001 0.000 0.311 83 I C 0.916 177.055 176.117 0.038 0.000 1.259 83 I CA 0.302 61.624 61.300 0.037 0.000 1.315 83 I CB 0.148 38.106 38.000 -0.070 0.000 1.223 83 I HN -0.051 nan 8.210 nan 0.000 0.441 84 F N 1.475 121.495 119.950 0.116 0.000 2.146 84 F HA -0.136 4.391 4.527 0.001 0.000 0.298 84 F C 2.183 178.073 175.800 0.150 0.000 1.096 84 F CA 1.739 59.824 58.000 0.142 0.000 1.275 84 F CB -0.594 38.515 39.000 0.183 0.000 1.008 84 F HN 0.077 nan 8.300 nan 0.000 0.480 85 D N 0.046 120.638 120.400 0.320 0.000 2.104 85 D HA -0.155 4.485 4.640 0.001 0.000 0.194 85 D C -0.455 175.941 176.300 0.160 0.000 0.994 85 D CA 1.587 55.709 54.000 0.203 0.000 0.830 85 D CB -1.841 39.038 40.800 0.131 0.000 0.959 85 D HN 0.203 nan 8.370 nan 0.000 0.452 86 P HA -0.067 nan 4.420 nan 0.000 0.216 86 P C 1.829 179.197 177.300 0.114 0.000 1.153 86 P CA 0.608 63.768 63.100 0.101 0.000 0.848 86 P CB 0.081 31.825 31.700 0.073 0.000 0.787 87 V N -0.357 119.631 119.914 0.123 0.000 2.392 87 V HA -0.234 3.887 4.120 0.001 0.000 0.249 87 V C 2.369 178.568 176.094 0.176 0.000 1.059 87 V CA 1.591 63.962 62.300 0.117 0.000 1.051 87 V CB -1.069 30.809 31.823 0.091 0.000 0.658 87 V HN 0.061 nan 8.190 nan 0.000 0.455 88 I N -0.228 120.498 120.570 0.260 0.000 2.202 88 I HA -0.249 3.922 4.170 0.001 0.000 0.242 88 I C 2.597 178.911 176.117 0.327 0.000 1.091 88 I CA 1.778 63.287 61.300 0.348 0.000 1.368 88 I CB -0.357 37.850 38.000 0.346 0.000 1.058 88 I HN 0.249 nan 8.210 nan 0.000 0.410 89 K N 1.146 121.685 120.400 0.230 0.000 2.152 89 K HA -0.207 4.113 4.320 0.001 0.000 0.206 89 K C 2.051 178.747 176.600 0.160 0.000 1.048 89 K CA 1.497 57.899 56.287 0.192 0.000 0.933 89 K CB -0.030 32.540 32.500 0.117 0.000 0.721 89 K HN 0.330 nan 8.250 nan 0.000 0.447 90 A N 1.102 123.991 122.820 0.116 0.000 1.855 90 A HA -0.110 4.210 4.320 0.001 0.000 0.213 90 A C 2.084 179.684 177.584 0.028 0.000 1.195 90 A CA 1.254 53.331 52.037 0.067 0.000 0.610 90 A CB -0.526 18.503 19.000 0.048 0.000 0.837 90 A HN 0.245 nan 8.150 nan 0.000 0.444 91 R N 0.499 120.989 120.500 -0.016 0.000 2.083 91 R HA -0.128 4.212 4.340 0.001 0.000 0.237 91 R C 0.260 176.369 176.300 -0.318 0.000 1.137 91 R CA 1.773 57.762 56.100 -0.185 0.000 0.951 91 R CB -1.007 29.125 30.300 -0.280 0.000 0.851 91 R HN 0.673 nan 8.270 nan 0.000 0.434 92 H N 1.196 120.345 119.070 0.131 0.000 2.557 92 H HA 0.211 4.768 4.556 0.001 0.000 0.236 92 H C -0.601 174.847 175.328 0.200 0.000 1.676 92 H CA 0.032 56.173 56.048 0.156 0.000 1.197 92 H CB -1.078 28.790 29.762 0.177 0.000 1.604 92 H HN 0.356 nan 8.280 nan 0.000 0.509 93 N N 1.101 119.885 118.700 0.140 0.000 2.220 93 N HA -0.256 4.484 4.740 0.001 0.000 0.294 93 N C 0.870 176.493 175.510 0.187 0.000 1.243 93 N CA 0.646 53.769 53.050 0.121 0.000 0.936 93 N CB -0.115 38.401 38.487 0.048 0.000 1.228 93 N HN 0.817 nan 8.380 nan 0.000 0.527 94 G N 1.302 110.248 108.800 0.243 0.000 2.799 94 G HA2 -0.303 3.658 3.960 0.001 0.000 0.200 94 G HA3 -0.303 3.658 3.960 0.001 0.000 0.200 94 G C -0.200 174.974 174.900 0.457 0.000 1.206 94 G CA -0.166 45.127 45.100 0.321 0.000 0.827 94 G HN 0.591 nan 8.290 nan 0.000 0.511 95 Y N 3.450 124.022 120.300 0.453 0.000 2.802 95 Y HA 0.421 4.971 4.550 0.001 0.000 0.333 95 Y C -0.190 175.770 175.900 0.100 0.000 1.244 95 Y CA 0.549 58.750 58.100 0.168 0.000 1.558 95 Y CB 0.638 39.150 38.460 0.086 0.000 1.233 95 Y HN 0.220 nan 8.280 nan 0.000 0.547 96 D N 9.374 129.430 120.400 -0.575 0.000 2.461 96 D HA 0.267 4.907 4.640 0.001 0.000 0.240 96 D C -1.976 174.020 176.300 -0.505 0.000 1.094 96 D CA -2.569 51.226 54.000 -0.342 0.000 0.868 96 D CB 1.491 42.194 40.800 -0.162 0.000 1.062 96 D HN 0.306 nan 8.370 nan 0.000 0.530 97 P HA -0.131 nan 4.420 nan 0.000 0.223 97 P C 1.128 178.336 177.300 -0.152 0.000 1.144 97 P CA 0.633 63.610 63.100 -0.205 0.000 0.783 97 P CB 0.505 32.195 31.700 -0.016 0.000 0.771 98 R N -0.893 119.535 120.500 -0.120 0.000 2.092 98 R HA -0.037 4.303 4.340 0.001 0.000 0.231 98 R C 2.376 178.619 176.300 -0.095 0.000 1.119 98 R CA 1.863 57.918 56.100 -0.076 0.000 0.970 98 R CB -0.742 29.533 30.300 -0.041 0.000 0.864 98 R HN 0.187 nan 8.270 nan 0.000 0.440 99 T N -1.014 113.455 114.554 -0.141 0.000 2.969 99 T HA 0.283 4.633 4.350 0.001 0.000 0.250 99 T C 0.423 175.033 174.700 -0.150 0.000 1.021 99 T CA -0.042 61.987 62.100 -0.118 0.000 1.003 99 T CB 0.390 69.203 68.868 -0.092 0.000 1.040 99 T HN -0.074 nan 8.240 nan 0.000 0.492 100 M N 1.392 120.833 119.600 -0.265 0.000 2.598 100 M HA 0.572 5.053 4.480 0.001 0.000 0.317 100 M C -0.728 175.481 176.300 -0.152 0.000 1.201 100 M CA -0.831 54.309 55.300 -0.267 0.000 0.971 100 M CB 2.118 34.390 32.600 -0.546 0.000 1.657 100 M HN -0.195 nan 8.290 nan 0.000 0.470 101 K N -0.127 120.240 120.400 -0.054 0.000 2.306 101 K HA 0.480 4.800 4.320 0.001 0.000 0.236 101 K C -1.149 175.431 176.600 -0.033 0.000 1.013 101 K CA -0.675 55.578 56.287 -0.057 0.000 0.857 101 K CB 1.340 33.768 32.500 -0.120 0.000 1.214 101 K HN 0.516 nan 8.250 nan 0.000 0.449 102 H N 1.052 119.953 119.070 -0.280 0.000 2.667 102 H HA 0.343 4.900 4.556 0.001 0.000 0.353 102 H C -1.214 173.920 175.328 -0.323 0.000 1.072 102 H CA -0.620 55.257 56.048 -0.285 0.000 1.214 102 H CB 0.941 30.548 29.762 -0.258 0.000 1.600 102 H HN 0.650 nan 8.280 nan 0.000 0.527 103 H N 2.578 121.453 119.070 -0.326 0.000 2.476 103 H HA 0.288 4.844 4.556 0.001 0.000 0.328 103 H C -0.142 175.098 175.328 -0.147 0.000 1.073 103 H CA -0.352 55.634 56.048 -0.103 0.000 1.229 103 H CB 1.495 31.208 29.762 -0.083 0.000 1.432 103 H HN 0.419 nan 8.280 nan 0.000 0.477 104 T N 2.424 117.101 114.554 0.205 0.000 2.867 104 T HA 0.257 4.607 4.350 0.001 0.000 0.282 104 T C -0.517 174.279 174.700 0.159 0.000 1.000 104 T CA -0.514 61.732 62.100 0.243 0.000 1.042 104 T CB 0.733 69.785 68.868 0.306 0.000 0.973 104 T HN 0.570 nan 8.240 nan 0.000 0.465 105 D N 2.483 122.992 120.400 0.182 0.000 2.319 105 D HA 0.226 4.867 4.640 0.001 0.000 0.237 105 D C -0.062 176.351 176.300 0.188 0.000 1.353 105 D CA -0.393 53.693 54.000 0.144 0.000 0.992 105 D CB 0.598 41.469 40.800 0.119 0.000 1.368 105 D HN 0.334 nan 8.370 nan 0.000 0.564 106 L N 1.867 123.168 121.223 0.131 0.000 2.685 106 L HA 0.237 4.577 4.340 0.001 0.000 0.233 106 L C 0.270 177.123 176.870 -0.027 0.000 1.173 106 L CA -0.049 54.850 54.840 0.099 0.000 0.961 106 L CB 0.247 42.339 42.059 0.056 0.000 1.217 106 L HN 0.268 nan 8.230 nan 0.000 0.478 107 D N 0.504 120.913 120.400 0.014 0.000 2.393 107 D HA 0.199 4.839 4.640 0.001 0.000 0.232 107 D C 0.974 177.254 176.300 -0.033 0.000 1.192 107 D CA -0.018 53.965 54.000 -0.029 0.000 0.882 107 D CB 1.696 42.498 40.800 0.005 0.000 1.038 107 D HN 0.157 nan 8.370 nan 0.000 0.499 108 A N 2.850 125.571 122.820 -0.164 0.000 2.119 108 A HA -0.081 4.240 4.320 0.001 0.000 0.217 108 A C 1.947 179.522 177.584 -0.015 0.000 1.153 108 A CA 0.985 52.938 52.037 -0.140 0.000 0.692 108 A CB -0.352 18.450 19.000 -0.330 0.000 0.799 108 A HN 0.536 nan 8.150 nan 0.000 0.458 109 S N -0.666 115.015 115.700 -0.031 0.000 2.653 109 S HA -0.019 4.451 4.470 0.001 0.000 0.233 109 S C 1.351 175.952 174.600 0.003 0.000 0.970 109 S CA 1.183 59.373 58.200 -0.017 0.000 0.947 109 S CB -0.292 62.893 63.200 -0.025 0.000 0.771 109 S HN 0.608 nan 8.310 nan 0.000 0.538 110 K N 0.450 120.868 120.400 0.031 0.000 2.313 110 K HA 0.316 4.637 4.320 0.001 0.000 0.197 110 K C 0.623 177.251 176.600 0.046 0.000 1.061 110 K CA 0.302 56.613 56.287 0.040 0.000 0.980 110 K CB 0.059 32.596 32.500 0.061 0.000 0.888 110 K HN 0.653 nan 8.250 nan 0.000 0.502 111 I N 0.314 120.938 120.570 0.090 0.000 2.496 111 I HA 0.081 4.251 4.170 0.001 0.000 0.285 111 I C 1.037 177.148 176.117 -0.009 0.000 1.080 111 I CA -0.378 60.970 61.300 0.081 0.000 1.404 111 I CB 1.396 39.509 38.000 0.189 0.000 1.403 111 I HN 0.017 nan 8.210 nan 0.000 0.539 112 T N 1.660 116.165 114.554 -0.081 0.000 3.523 112 T HA 0.117 4.468 4.350 0.001 0.000 0.216 112 T C 0.793 175.317 174.700 -0.294 0.000 0.922 112 T CA 0.188 62.126 62.100 -0.270 0.000 1.558 112 T CB -0.730 67.824 68.868 -0.523 0.000 1.424 112 T HN 0.707 nan 8.240 nan 0.000 0.452 113 H N 1.505 120.564 119.070 -0.018 0.000 3.268 113 H HA 0.515 5.072 4.556 0.001 0.000 0.213 113 H C 1.316 176.560 175.328 -0.140 0.000 1.858 113 H CA -0.031 55.992 56.048 -0.041 0.000 1.386 113 H CB -0.518 29.245 29.762 0.003 0.000 1.734 113 H HN 0.634 nan 8.280 nan 0.000 0.612 114 G N 0.254 108.972 108.800 -0.135 0.000 3.233 114 G HA2 -0.058 3.902 3.960 0.001 0.000 0.227 114 G HA3 -0.058 3.902 3.960 0.001 0.000 0.227 114 G C 0.441 175.092 174.900 -0.415 0.000 1.175 114 G CA -0.167 44.762 45.100 -0.285 0.000 0.781 114 G HN 0.304 nan 8.290 nan 0.000 0.542 115 Q N 0.224 119.846 119.800 -0.297 0.000 2.307 115 Q HA 0.472 4.813 4.340 0.001 0.000 0.262 115 Q C -1.008 174.867 176.000 -0.208 0.000 0.961 115 Q CA -0.567 55.092 55.803 -0.241 0.000 0.882 115 Q CB 1.492 30.191 28.738 -0.065 0.000 1.264 115 Q HN 0.147 nan 8.270 nan 0.000 0.446 116 F N 0.428 120.424 119.950 0.077 0.000 2.411 116 F HA 0.171 4.699 4.527 0.001 0.000 0.324 116 F C 0.933 176.789 175.800 0.093 0.000 1.086 116 F CA -1.084 56.965 58.000 0.082 0.000 1.028 116 F CB 0.406 39.457 39.000 0.085 0.000 1.284 116 F HN 0.328 nan 8.300 nan 0.000 0.501 117 D N 1.203 121.803 120.400 0.334 0.000 2.359 117 D HA 0.032 4.672 4.640 0.001 0.000 0.250 117 D C 0.768 177.228 176.300 0.266 0.000 1.264 117 D CA 0.233 54.396 54.000 0.271 0.000 0.911 117 D CB 0.301 41.294 40.800 0.321 0.000 1.056 117 D HN 0.474 nan 8.370 nan 0.000 0.499 118 E N 2.911 123.220 120.200 0.182 0.000 2.463 118 E HA -0.177 4.174 4.350 0.001 0.000 0.201 118 E C 1.542 178.178 176.600 0.060 0.000 1.045 118 E CA 0.243 56.724 56.400 0.134 0.000 0.872 118 E CB 0.298 30.058 29.700 0.100 0.000 0.797 118 E HN 0.406 nan 8.360 nan 0.000 0.538 119 R N 0.009 120.523 120.500 0.024 0.000 2.096 119 R HA -0.181 4.159 4.340 0.001 0.000 0.240 119 R C 1.453 177.565 176.300 -0.313 0.000 1.139 119 R CA 1.832 57.810 56.100 -0.203 0.000 0.952 119 R CB -0.122 29.970 30.300 -0.347 0.000 0.854 119 R HN 0.266 nan 8.270 nan 0.000 0.436 120 Y N -2.115 118.198 120.300 0.022 0.000 2.522 120 Y HA 0.241 4.791 4.550 0.001 0.000 0.277 120 Y C 0.303 176.207 175.900 0.006 0.000 1.104 120 Y CA -0.239 57.861 58.100 -0.000 0.000 1.260 120 Y CB 0.655 39.106 38.460 -0.015 0.000 1.151 120 Y HN -0.239 nan 8.280 nan 0.000 0.539 121 V N 2.889 122.913 119.914 0.182 0.000 2.364 121 V HA 0.106 4.227 4.120 0.001 0.000 0.272 121 V C 0.571 176.748 176.094 0.138 0.000 1.036 121 V CA -0.144 62.233 62.300 0.127 0.000 0.880 121 V CB 1.031 32.935 31.823 0.135 0.000 0.991 121 V HN 0.290 nan 8.190 nan 0.000 0.460 122 L N 3.400 124.703 121.223 0.132 0.000 2.286 122 L HA 0.277 4.618 4.340 0.001 0.000 0.203 122 L C 1.037 177.997 176.870 0.151 0.000 1.068 122 L CA 0.437 55.354 54.840 0.128 0.000 0.811 122 L CB -0.120 42.011 42.059 0.121 0.000 0.989 122 L HN 0.723 nan 8.230 nan 0.000 0.467 123 S N -1.228 114.576 115.700 0.174 0.000 2.661 123 S HA 0.686 5.157 4.470 0.001 0.000 0.285 123 S C -0.606 174.053 174.600 0.099 0.000 1.138 123 S CA -0.603 57.679 58.200 0.137 0.000 0.855 123 S CB 2.482 65.772 63.200 0.149 0.000 1.136 123 S HN 0.006 nan 8.310 nan 0.000 0.484 124 S N 0.619 116.375 115.700 0.092 0.000 2.672 124 S HA 0.621 5.091 4.470 0.001 0.000 0.291 124 S C -0.799 173.828 174.600 0.045 0.000 1.145 124 S CA -0.793 57.462 58.200 0.091 0.000 1.013 124 S CB 1.333 64.639 63.200 0.177 0.000 1.017 124 S HN 0.817 nan 8.310 nan 0.000 0.487 125 R N 1.935 122.428 120.500 -0.012 0.000 2.803 125 R HA 0.847 5.188 4.340 0.001 0.000 0.276 125 R C -1.917 174.338 176.300 -0.075 0.000 0.978 125 R CA -0.609 55.472 56.100 -0.031 0.000 0.939 125 R CB 1.350 31.609 30.300 -0.067 0.000 1.179 125 R HN 0.448 nan 8.270 nan 0.000 0.472 126 V N 4.256 124.109 119.914 -0.100 0.000 2.559 126 V HA 0.344 4.465 4.120 0.001 0.000 0.289 126 V C -1.238 174.737 176.094 -0.199 0.000 1.036 126 V CA -0.765 61.379 62.300 -0.260 0.000 0.887 126 V CB 1.461 33.005 31.823 -0.465 0.000 1.022 126 V HN 0.895 nan 8.190 nan 0.000 0.442 127 R N 2.562 122.992 120.500 -0.117 0.000 2.832 127 R HA 0.963 5.303 4.340 0.001 0.000 0.271 127 R C -0.489 175.886 176.300 0.124 0.000 0.996 127 R CA -0.429 55.693 56.100 0.037 0.000 0.977 127 R CB 2.137 32.405 30.300 -0.053 0.000 1.168 127 R HN 0.500 nan 8.270 nan 0.000 0.482 128 T N -0.646 114.029 114.554 0.202 0.000 2.731 128 T HA 0.745 5.095 4.350 0.001 0.000 0.300 128 T C -1.283 173.399 174.700 -0.029 0.000 1.283 128 T CA -0.445 61.722 62.100 0.111 0.000 1.005 128 T CB 1.445 70.449 68.868 0.226 0.000 1.420 128 T HN 0.908 nan 8.240 nan 0.000 0.503 129 G N 1.392 110.138 108.800 -0.090 0.000 2.524 129 G HA2 0.707 4.667 3.960 0.001 0.000 0.310 129 G HA3 0.707 4.667 3.960 0.001 0.000 0.310 129 G C -1.444 173.301 174.900 -0.258 0.000 1.279 129 G CA -0.591 44.426 45.100 -0.137 0.000 0.974 129 G HN 0.551 nan 8.290 nan 0.000 0.484 130 R N 0.463 120.771 120.500 -0.320 0.000 2.686 130 R HA 0.663 5.003 4.340 0.001 0.000 0.286 130 R C -0.926 175.240 176.300 -0.223 0.000 0.969 130 R CA -0.774 55.021 56.100 -0.510 0.000 0.898 130 R CB 2.024 31.653 30.300 -1.118 0.000 1.183 130 R HN 0.465 nan 8.270 nan 0.000 0.456 131 S N 2.594 118.238 115.700 -0.093 0.000 2.473 131 S HA 0.475 4.946 4.470 0.001 0.000 0.307 131 S C 0.164 174.977 174.600 0.354 0.000 1.094 131 S CA -0.753 57.540 58.200 0.154 0.000 1.070 131 S CB 1.189 64.397 63.200 0.013 0.000 1.019 131 S HN 0.297 nan 8.310 nan 0.000 0.480 132 I N 3.200 124.078 120.570 0.513 0.000 2.452 132 I HA 0.202 4.372 4.170 0.001 0.000 0.287 132 I C 1.049 177.370 176.117 0.341 0.000 1.079 132 I CA 0.010 61.492 61.300 0.303 0.000 1.387 132 I CB -0.108 37.824 38.000 -0.113 0.000 1.404 132 I HN 0.569 nan 8.210 nan 0.000 0.522 133 R N 4.018 124.731 120.500 0.355 0.000 2.537 133 R HA 0.336 4.676 4.340 0.001 0.000 0.280 133 R C 1.019 177.534 176.300 0.357 0.000 1.058 133 R CA 1.035 57.318 56.100 0.305 0.000 1.057 133 R CB 0.460 30.912 30.300 0.253 0.000 0.973 133 R HN 0.954 nan 8.270 nan 0.000 0.438 134 G N 3.063 112.027 108.800 0.273 0.000 2.238 134 G HA2 -0.211 3.749 3.960 0.001 0.000 0.217 134 G HA3 -0.211 3.749 3.960 0.001 0.000 0.217 134 G C -0.239 174.825 174.900 0.273 0.000 0.996 134 G CA -0.202 45.062 45.100 0.273 0.000 0.632 134 G HN 0.471 nan 8.290 nan 0.000 0.503 135 L N 1.592 122.977 121.223 0.269 0.000 2.362 135 L HA 0.668 5.008 4.340 0.001 0.000 0.271 135 L C 0.482 177.506 176.870 0.257 0.000 1.002 135 L CA -1.006 53.961 54.840 0.212 0.000 0.818 135 L CB 2.094 44.200 42.059 0.077 0.000 1.298 135 L HN 0.088 nan 8.230 nan 0.000 0.420 136 S N 2.064 117.864 115.700 0.166 0.000 2.579 136 S HA 0.375 4.846 4.470 0.001 0.000 0.275 136 S C 0.220 174.860 174.600 0.066 0.000 1.345 136 S CA -0.599 57.650 58.200 0.082 0.000 1.031 136 S CB 0.526 63.746 63.200 0.034 0.000 0.892 136 S HN 0.290 nan 8.310 nan 0.000 0.529 137 L N 2.765 123.921 121.223 -0.110 0.000 2.468 137 L HA 0.158 4.498 4.340 0.001 0.000 0.253 137 L C -1.426 175.377 176.870 -0.111 0.000 1.237 137 L CA -1.613 53.082 54.840 -0.243 0.000 0.823 137 L CB -0.290 41.632 42.059 -0.229 0.000 1.124 137 L HN 0.412 nan 8.230 nan 0.000 0.504 138 P HA -0.047 nan 4.420 nan 0.000 0.218 138 P C -1.568 175.744 177.300 0.020 0.000 1.149 138 P CA 1.050 64.157 63.100 0.012 0.000 0.817 138 P CB -0.611 31.111 31.700 0.035 0.000 0.785 139 P HA -0.062 nan 4.420 nan 0.000 0.225 139 P C 0.890 178.221 177.300 0.051 0.000 1.148 139 P CA 1.584 64.703 63.100 0.031 0.000 0.779 139 P CB -0.297 31.416 31.700 0.020 0.000 0.780 140 A N -1.485 121.310 122.820 -0.042 0.000 2.141 140 A HA 0.118 4.439 4.320 0.001 0.000 0.201 140 A C 0.888 178.504 177.584 0.052 0.000 1.344 140 A CA 0.078 52.119 52.037 0.007 0.000 0.971 140 A CB -0.766 18.096 19.000 -0.229 0.000 1.035 140 A HN 0.340 nan 8.150 nan 0.000 0.480 141 C N 2.544 121.868 119.300 0.039 0.000 2.648 141 C HA 0.549 5.009 4.460 0.001 0.000 0.419 141 C C 1.189 176.221 174.990 0.071 0.000 1.352 141 C CA -0.681 58.377 59.018 0.067 0.000 1.816 141 C CB -1.128 26.669 27.740 0.096 0.000 2.598 141 C HN 0.695 nan 8.230 nan 0.000 0.598 142 S N 3.485 119.227 115.700 0.069 0.000 2.600 142 S HA 0.240 4.711 4.470 0.001 0.000 0.265 142 S C 1.143 175.773 174.600 0.049 0.000 1.325 142 S CA -0.253 57.983 58.200 0.062 0.000 1.002 142 S CB 0.467 63.703 63.200 0.060 0.000 0.921 142 S HN 0.875 nan 8.310 nan 0.000 0.554 143 R N 0.676 121.201 120.500 0.042 0.000 2.105 143 R HA -0.126 4.214 4.340 0.001 0.000 0.239 143 R C 2.557 178.868 176.300 0.019 0.000 1.135 143 R CA 1.594 57.711 56.100 0.028 0.000 0.967 143 R CB -0.975 29.341 30.300 0.026 0.000 0.861 143 R HN 0.841 nan 8.270 nan 0.000 0.442 144 A N 0.837 123.672 122.820 0.026 0.000 1.898 144 A HA -0.165 4.156 4.320 0.001 0.000 0.216 144 A C 1.844 179.438 177.584 0.016 0.000 1.181 144 A CA 1.244 53.294 52.037 0.022 0.000 0.620 144 A CB -0.266 18.753 19.000 0.032 0.000 0.819 144 A HN 0.318 nan 8.150 nan 0.000 0.442 145 E N -0.729 119.488 120.200 0.028 0.000 2.077 145 E HA -0.200 4.150 4.350 0.001 0.000 0.193 145 E C 2.314 178.902 176.600 -0.019 0.000 0.989 145 E CA 1.091 57.505 56.400 0.023 0.000 0.800 145 E CB -0.188 29.547 29.700 0.058 0.000 0.746 145 E HN 0.581 nan 8.360 nan 0.000 0.452 146 R N 1.024 121.525 120.500 0.001 0.000 2.081 146 R HA -0.132 4.209 4.340 0.001 0.000 0.235 146 R C 2.247 178.513 176.300 -0.057 0.000 1.131 146 R CA 1.229 57.321 56.100 -0.014 0.000 0.960 146 R CB 0.046 30.352 30.300 0.009 0.000 0.856 146 R HN -0.059 nan 8.270 nan 0.000 0.436 147 R N 0.318 120.793 120.500 -0.042 0.000 2.091 147 R HA -0.161 4.180 4.340 0.001 0.000 0.238 147 R C 2.147 178.393 176.300 -0.092 0.000 1.136 147 R CA 1.890 57.960 56.100 -0.050 0.000 0.959 147 R CB -0.230 30.056 30.300 -0.024 0.000 0.856 147 R HN 0.240 nan 8.270 nan 0.000 0.437 148 E N -0.262 119.874 120.200 -0.106 0.000 2.106 148 E HA -0.106 4.244 4.350 0.001 0.000 0.192 148 E C 1.678 178.080 176.600 -0.329 0.000 0.984 148 E CA 1.040 57.338 56.400 -0.169 0.000 0.806 148 E CB 0.005 29.640 29.700 -0.110 0.000 0.750 148 E HN 0.076 nan 8.360 nan 0.000 0.458 149 V N 1.125 120.831 119.914 -0.346 0.000 2.287 149 V HA -0.269 3.852 4.120 0.001 0.000 0.248 149 V C 2.451 178.343 176.094 -0.337 0.000 1.053 149 V CA 2.300 64.323 62.300 -0.462 0.000 1.027 149 V CB -0.614 30.902 31.823 -0.512 0.000 0.646 149 V HN 0.430 nan 8.190 nan 0.000 0.447 150 E N 0.332 120.401 120.200 -0.219 0.000 2.077 150 E HA -0.302 4.049 4.350 0.001 0.000 0.193 150 E C 2.052 178.513 176.600 -0.232 0.000 0.989 150 E CA 1.855 58.151 56.400 -0.174 0.000 0.800 150 E CB -0.159 29.499 29.700 -0.071 0.000 0.746 150 E HN 0.691 nan 8.360 nan 0.000 0.452 151 N N -0.491 118.082 118.700 -0.211 0.000 2.142 151 N HA -0.139 4.601 4.740 0.001 0.000 0.186 151 N C 1.798 177.158 175.510 -0.250 0.000 1.023 151 N CA 1.423 54.356 53.050 -0.194 0.000 0.852 151 N CB 0.096 38.503 38.487 -0.133 0.000 0.998 151 N HN -0.009 nan 8.380 nan 0.000 0.424 152 V N -0.297 119.397 119.914 -0.366 0.000 2.295 152 V HA -0.178 3.943 4.120 0.001 0.000 0.246 152 V C 2.177 178.063 176.094 -0.345 0.000 1.049 152 V CA 1.364 63.390 62.300 -0.457 0.000 1.024 152 V CB -0.443 30.843 31.823 -0.894 0.000 0.648 152 V HN 0.202 nan 8.190 nan 0.000 0.447 153 V N -0.623 119.089 119.914 -0.337 0.000 2.379 153 V HA -0.171 3.949 4.120 0.001 0.000 0.245 153 V C 2.381 178.273 176.094 -0.338 0.000 1.044 153 V CA 1.608 63.736 62.300 -0.287 0.000 1.036 153 V CB -0.127 31.552 31.823 -0.241 0.000 0.664 153 V HN 0.387 nan 8.190 nan 0.000 0.453 154 V N -0.095 119.586 119.914 -0.389 0.000 2.358 154 V HA -0.254 3.866 4.120 0.001 0.000 0.246 154 V C 2.592 178.502 176.094 -0.308 0.000 1.047 154 V CA 2.593 64.609 62.300 -0.473 0.000 1.035 154 V CB -0.883 30.570 31.823 -0.616 0.000 0.658 154 V HN 0.611 nan 8.190 nan 0.000 0.452 155 T N 0.455 114.872 114.554 -0.228 0.000 2.720 155 T HA -0.208 4.143 4.350 0.001 0.000 0.268 155 T C 2.059 176.669 174.700 -0.150 0.000 1.037 155 T CA 1.686 63.697 62.100 -0.149 0.000 1.144 155 T CB -0.453 68.350 68.868 -0.109 0.000 0.864 155 T HN 0.579 nan 8.240 nan 0.000 0.444 156 A N 1.268 123.976 122.820 -0.185 0.000 1.883 156 A HA -0.017 4.303 4.320 0.001 0.000 0.217 156 A C 2.317 179.777 177.584 -0.208 0.000 1.186 156 A CA 1.329 53.262 52.037 -0.173 0.000 0.624 156 A CB -0.908 17.982 19.000 -0.184 0.000 0.822 156 A HN 0.481 nan 8.150 nan 0.000 0.444 157 L N -0.839 120.187 121.223 -0.329 0.000 2.141 157 L HA -0.153 4.187 4.340 0.001 0.000 0.209 157 L C 2.946 179.677 176.870 -0.231 0.000 1.094 157 L CA 0.854 55.394 54.840 -0.500 0.000 0.763 157 L CB -0.442 40.997 42.059 -1.034 0.000 0.908 157 L HN 0.441 nan 8.230 nan 0.000 0.437 158 A N -0.031 122.709 122.820 -0.133 0.000 2.121 158 A HA -0.052 4.268 4.320 0.001 0.000 0.218 158 A C 2.154 179.748 177.584 0.017 0.000 1.154 158 A CA 1.429 53.471 52.037 0.008 0.000 0.679 158 A CB -0.726 18.267 19.000 -0.012 0.000 0.795 158 A HN 0.446 nan 8.150 nan 0.000 0.458 159 G N -1.055 107.729 108.800 -0.027 0.000 3.088 159 G HA2 0.368 4.328 3.960 0.001 0.000 0.217 159 G HA3 0.368 4.328 3.960 0.001 0.000 0.217 159 G C 0.471 175.370 174.900 -0.001 0.000 1.159 159 G CA -0.391 44.700 45.100 -0.014 0.000 0.760 159 G HN 0.375 nan 8.290 nan 0.000 0.550 160 L N 1.406 122.636 121.223 0.011 0.000 2.461 160 L HA 0.318 4.658 4.340 0.001 0.000 0.272 160 L C 0.439 177.362 176.870 0.088 0.000 1.197 160 L CA 0.066 54.934 54.840 0.047 0.000 0.836 160 L CB 0.799 42.914 42.059 0.092 0.000 1.105 160 L HN 0.179 nan 8.230 nan 0.000 0.477 161 K N 1.733 122.170 120.400 0.062 0.000 2.522 161 K HA 0.792 5.113 4.320 0.001 0.000 0.275 161 K C -0.064 176.561 176.600 0.043 0.000 1.006 161 K CA 0.025 56.346 56.287 0.057 0.000 0.890 161 K CB 1.701 34.220 32.500 0.032 0.000 1.475 161 K HN 0.693 nan 8.250 nan 0.000 0.441 162 G N 1.668 110.492 108.800 0.039 0.000 2.503 162 G HA2 -0.305 3.655 3.960 0.001 0.000 0.235 162 G HA3 -0.305 3.655 3.960 0.001 0.000 0.235 162 G C 0.194 175.116 174.900 0.037 0.000 1.179 162 G CA 0.543 45.658 45.100 0.026 0.000 0.944 162 G HN 0.857 nan 8.290 nan 0.000 0.580 163 D N 0.859 121.273 120.400 0.024 0.000 2.363 163 D HA 0.069 4.710 4.640 0.001 0.000 0.220 163 D C 2.204 178.536 176.300 0.053 0.000 0.994 163 D CA 0.821 54.840 54.000 0.033 0.000 0.890 163 D CB 0.097 40.906 40.800 0.014 0.000 0.906 163 D HN 0.452 nan 8.370 nan 0.000 0.530 164 L N 0.928 122.186 121.223 0.058 0.000 2.607 164 L HA 0.098 4.438 4.340 0.001 0.000 0.228 164 L C 1.085 178.146 176.870 0.320 0.000 1.123 164 L CA -0.250 54.666 54.840 0.126 0.000 0.890 164 L CB 0.203 42.257 42.059 -0.008 0.000 1.103 164 L HN -0.001 nan 8.230 nan 0.000 0.468 165 S N -0.772 115.060 115.700 0.220 0.000 2.617 165 S HA 0.750 5.221 4.470 0.001 0.000 0.269 165 S C 0.142 174.837 174.600 0.159 0.000 1.292 165 S CA 0.141 58.499 58.200 0.264 0.000 1.010 165 S CB 2.270 65.558 63.200 0.147 0.000 0.944 165 S HN 0.207 nan 8.310 nan 0.000 0.536 166 G N 1.171 110.031 108.800 0.100 0.000 2.529 166 G HA2 0.560 4.521 3.960 0.001 0.000 0.238 166 G HA3 0.560 4.521 3.960 0.001 0.000 0.238 166 G C -1.638 173.083 174.900 -0.297 0.000 1.207 166 G CA -0.488 44.441 45.100 -0.285 0.000 0.928 166 G HN 1.041 nan 8.290 nan 0.000 0.495 167 K N -1.729 118.270 120.400 -0.669 0.000 2.466 167 K HA 0.738 5.059 4.320 0.001 0.000 0.260 167 K C -2.074 174.240 176.600 -0.476 0.000 1.011 167 K CA -1.005 55.015 56.287 -0.446 0.000 0.871 167 K CB 2.528 34.754 32.500 -0.456 0.000 1.404 167 K HN 0.592 nan 8.250 nan 0.000 0.450 168 Y N 0.962 121.067 120.300 -0.325 0.000 2.376 168 Y HA 0.449 4.999 4.550 0.001 0.000 0.340 168 Y C -1.905 173.815 175.900 -0.300 0.000 0.965 168 Y CA -0.977 57.071 58.100 -0.087 0.000 1.078 168 Y CB 1.468 40.033 38.460 0.175 0.000 1.193 168 Y HN 0.552 nan 8.280 nan 0.000 0.452 169 Y N 3.668 123.654 120.300 -0.522 0.000 2.328 169 Y HA 0.355 4.906 4.550 0.001 0.000 0.333 169 Y C 0.168 175.636 175.900 -0.720 0.000 0.958 169 Y CA -0.957 56.869 58.100 -0.456 0.000 1.167 169 Y CB 1.697 40.032 38.460 -0.208 0.000 1.151 169 Y HN 0.601 nan 8.280 nan 0.000 0.470 170 S N 4.144 119.573 115.700 -0.452 0.000 2.499 170 S HA 0.186 4.656 4.470 0.001 0.000 0.275 170 S C 0.930 175.420 174.600 -0.182 0.000 1.257 170 S CA -0.584 57.419 58.200 -0.327 0.000 1.050 170 S CB 0.473 63.592 63.200 -0.135 0.000 0.937 170 S HN 0.893 nan 8.310 nan 0.000 0.490 171 L N 4.017 125.123 121.223 -0.195 0.000 2.353 171 L HA -0.089 4.251 4.340 0.001 0.000 0.220 171 L C 2.515 179.308 176.870 -0.129 0.000 1.133 171 L CA 1.093 55.819 54.840 -0.190 0.000 0.798 171 L CB -0.891 41.007 42.059 -0.269 0.000 0.922 171 L HN 0.767 nan 8.230 nan 0.000 0.445 172 T N -0.500 113.986 114.554 -0.113 0.000 2.590 172 T HA -0.086 4.264 4.350 0.001 0.000 0.257 172 T C 0.898 175.570 174.700 -0.047 0.000 1.080 172 T CA 1.006 63.059 62.100 -0.077 0.000 1.180 172 T CB -0.028 68.803 68.868 -0.061 0.000 0.865 172 T HN 0.147 nan 8.240 nan 0.000 0.403 173 N N 1.541 120.218 118.700 -0.038 0.000 2.621 173 N HA 0.448 5.189 4.740 0.001 0.000 0.237 173 N C -1.263 174.235 175.510 -0.020 0.000 0.997 173 N CA -0.000 53.036 53.050 -0.022 0.000 0.918 173 N CB 0.950 39.430 38.487 -0.011 0.000 1.122 173 N HN 0.379 nan 8.380 nan 0.000 0.510 174 M N 1.507 121.093 119.600 -0.022 0.000 2.263 174 M HA 0.308 4.789 4.480 0.001 0.000 0.295 174 M C -0.382 175.910 176.300 -0.013 0.000 1.028 174 M CA -0.622 54.669 55.300 -0.016 0.000 0.921 174 M CB 1.185 33.759 32.600 -0.043 0.000 1.601 174 M HN 0.365 nan 8.290 nan 0.000 0.440 175 S N 3.059 118.760 115.700 0.002 0.000 2.558 175 S HA 0.039 4.509 4.470 0.001 0.000 0.288 175 S C 1.135 175.725 174.600 -0.017 0.000 1.318 175 S CA 0.028 58.227 58.200 -0.002 0.000 1.056 175 S CB 0.727 63.934 63.200 0.011 0.000 0.853 175 S HN 0.828 nan 8.310 nan 0.000 0.505 176 E N 3.143 123.332 120.200 -0.018 0.000 2.219 176 E HA -0.287 4.064 4.350 0.001 0.000 0.198 176 E C 1.747 178.329 176.600 -0.030 0.000 0.998 176 E CA 1.072 57.457 56.400 -0.025 0.000 0.818 176 E CB -0.434 29.255 29.700 -0.018 0.000 0.741 176 E HN 0.773 nan 8.360 nan 0.000 0.477 177 R N 1.186 121.674 120.500 -0.020 0.000 2.088 177 R HA -0.148 4.192 4.340 0.001 0.000 0.232 177 R C 1.633 177.912 176.300 -0.035 0.000 1.136 177 R CA 2.081 58.170 56.100 -0.019 0.000 0.926 177 R CB -0.444 29.856 30.300 -0.001 0.000 0.837 177 R HN 0.167 nan 8.270 nan 0.000 0.429 178 D N 0.357 120.741 120.400 -0.026 0.000 2.219 178 D HA -0.160 4.480 4.640 0.001 0.000 0.205 178 D C 1.866 178.074 176.300 -0.154 0.000 0.970 178 D CA 0.785 54.743 54.000 -0.070 0.000 0.851 178 D CB -0.032 40.781 40.800 0.020 0.000 0.943 178 D HN 0.434 nan 8.370 nan 0.000 0.488 179 Q N 0.495 120.233 119.800 -0.104 0.000 1.967 179 Q HA -0.234 4.106 4.340 0.001 0.000 0.202 179 Q C 2.138 178.074 176.000 -0.107 0.000 0.985 179 Q CA 1.526 57.263 55.803 -0.110 0.000 0.839 179 Q CB 0.039 28.734 28.738 -0.072 0.000 0.906 179 Q HN -0.021 nan 8.270 nan 0.000 0.423 180 Q N 0.127 119.877 119.800 -0.083 0.000 2.096 180 Q HA -0.215 4.125 4.340 0.001 0.000 0.204 180 Q C 2.010 177.944 176.000 -0.111 0.000 0.982 180 Q CA 1.791 57.547 55.803 -0.079 0.000 0.850 180 Q CB -0.268 28.435 28.738 -0.058 0.000 0.901 180 Q HN 0.360 nan 8.270 nan 0.000 0.422 181 Q N -0.186 119.541 119.800 -0.122 0.000 2.096 181 Q HA -0.131 4.210 4.340 0.001 0.000 0.204 181 Q C 2.018 177.887 176.000 -0.218 0.000 0.982 181 Q CA 1.492 57.203 55.803 -0.152 0.000 0.850 181 Q CB -0.221 28.445 28.738 -0.119 0.000 0.901 181 Q HN 0.515 nan 8.270 nan 0.000 0.422 182 L N -0.003 121.091 121.223 -0.216 0.000 2.291 182 L HA -0.110 4.231 4.340 0.001 0.000 0.214 182 L C 2.280 179.068 176.870 -0.138 0.000 1.120 182 L CA 0.356 55.083 54.840 -0.189 0.000 0.799 182 L CB -0.214 41.735 42.059 -0.183 0.000 0.925 182 L HN 0.186 nan 8.230 nan 0.000 0.446 183 I N -0.576 119.917 120.570 -0.127 0.000 2.406 183 I HA -0.213 3.957 4.170 0.001 0.000 0.249 183 I C 1.949 177.958 176.117 -0.179 0.000 1.122 183 I CA 0.928 62.186 61.300 -0.070 0.000 1.431 183 I CB -0.273 37.703 38.000 -0.040 0.000 1.087 183 I HN 0.224 nan 8.210 nan 0.000 0.424 184 D N 0.967 121.202 120.400 -0.276 0.000 2.123 184 D HA -0.153 4.487 4.640 0.001 0.000 0.200 184 D C 1.596 177.432 176.300 -0.773 0.000 0.976 184 D CA 1.196 54.949 54.000 -0.411 0.000 0.831 184 D CB -0.292 40.354 40.800 -0.257 0.000 0.974 184 D HN 0.275 nan 8.370 nan 0.000 0.469 185 D N 0.172 120.164 120.400 -0.679 0.000 2.264 185 D HA -0.112 4.529 4.640 0.001 0.000 0.208 185 D C 0.153 175.959 176.300 -0.823 0.000 0.966 185 D CA 0.712 54.171 54.000 -0.903 0.000 0.864 185 D CB -0.078 39.926 40.800 -1.326 0.000 0.933 185 D HN 0.323 nan 8.370 nan 0.000 0.499 186 H N -1.597 117.357 119.070 -0.194 0.000 2.882 186 H HA -0.171 4.385 4.556 0.001 0.000 0.314 186 H C 0.269 175.858 175.328 0.435 0.000 1.270 186 H CA 0.268 56.370 56.048 0.091 0.000 1.165 186 H CB -2.042 27.787 29.762 0.113 0.000 1.436 186 H HN 0.203 nan 8.280 nan 0.000 0.431 187 F N -0.708 119.394 119.950 0.253 0.000 2.720 187 F HA 0.213 4.740 4.527 0.001 0.000 0.301 187 F C 1.349 177.466 175.800 0.529 0.000 1.103 187 F CA -0.479 57.774 58.000 0.422 0.000 1.291 187 F CB 0.296 39.454 39.000 0.264 0.000 1.086 187 F HN 0.092 nan 8.300 nan 0.000 0.592 188 L N 1.317 122.784 121.223 0.405 0.000 2.395 188 L HA 0.354 4.694 4.340 0.001 0.000 0.269 188 L C -0.339 176.521 176.870 -0.016 0.000 1.133 188 L CA -0.411 54.462 54.840 0.055 0.000 0.812 188 L CB 0.308 42.349 42.059 -0.031 0.000 1.125 188 L HN 0.032 nan 8.230 nan 0.000 0.452 189 F N 1.743 121.500 119.950 -0.322 0.000 2.640 189 F HA 0.854 5.382 4.527 0.001 0.000 0.324 189 F C -0.747 174.984 175.800 -0.115 0.000 1.077 189 F CA -0.960 56.825 58.000 -0.357 0.000 0.965 189 F CB 1.371 39.858 39.000 -0.856 0.000 1.351 189 F HN 0.619 nan 8.300 nan 0.000 0.487 190 D N -0.552 119.919 120.400 0.119 0.000 2.825 190 D HA 0.159 4.800 4.640 0.001 0.000 0.327 190 D C -1.463 174.632 176.300 -0.342 0.000 1.277 190 D CA -0.829 53.239 54.000 0.113 0.000 0.950 190 D CB 1.490 42.287 40.800 -0.005 0.000 1.438 190 D HN 0.752 nan 8.370 nan 0.000 0.526 191 K N 0.807 120.555 120.400 -1.086 0.000 2.476 191 K HA 0.026 4.347 4.320 0.001 0.000 0.273 191 K C -2.091 174.037 176.600 -0.788 0.000 1.056 191 K CA -0.456 54.763 56.287 -1.779 0.000 1.150 191 K CB -0.245 31.467 32.500 -1.313 0.000 0.838 191 K HN 0.170 nan 8.250 nan 0.000 0.486 192 P HA -0.113 nan 4.420 nan 0.000 0.268 192 P C 0.318 177.495 177.300 -0.205 0.000 1.208 192 P CA -0.140 62.800 63.100 -0.268 0.000 0.777 192 P CB 0.627 32.235 31.700 -0.152 0.000 0.875 193 V N -1.419 118.422 119.914 -0.122 0.000 3.473 193 V HA 0.137 4.258 4.120 0.001 0.000 0.253 193 V C 0.881 176.943 176.094 -0.053 0.000 1.340 193 V CA 0.248 62.494 62.300 -0.090 0.000 1.103 193 V CB -0.362 31.414 31.823 -0.080 0.000 0.881 193 V HN 0.515 nan 8.190 nan 0.000 0.451 194 S N 3.966 119.643 115.700 -0.039 0.000 2.546 194 S HA 0.151 4.621 4.470 0.001 0.000 0.290 194 S C -0.453 174.137 174.600 -0.016 0.000 1.262 194 S CA -0.288 57.900 58.200 -0.020 0.000 1.083 194 S CB 0.821 64.018 63.200 -0.005 0.000 0.859 194 S HN 0.474 nan 8.310 nan 0.000 0.495 195 P HA -0.130 nan 4.420 nan 0.000 0.221 195 P C 1.421 178.722 177.300 0.002 0.000 1.145 195 P CA 0.971 64.066 63.100 -0.009 0.000 0.795 195 P CB 0.003 31.695 31.700 -0.013 0.000 0.775 196 L N -1.799 119.427 121.223 0.005 0.000 2.083 196 L HA -0.173 4.167 4.340 0.001 0.000 0.209 196 L C 2.468 179.354 176.870 0.025 0.000 1.083 196 L CA 1.151 56.000 54.840 0.017 0.000 0.752 196 L CB -0.777 41.294 42.059 0.020 0.000 0.899 196 L HN -0.011 nan 8.230 nan 0.000 0.433 197 L N -1.075 120.161 121.223 0.021 0.000 2.200 197 L HA -0.052 4.288 4.340 0.001 0.000 0.200 197 L C 2.805 179.694 176.870 0.032 0.000 1.072 197 L CA 1.895 56.753 54.840 0.030 0.000 0.787 197 L CB -0.862 41.210 42.059 0.022 0.000 0.957 197 L HN 0.320 nan 8.230 nan 0.000 0.459 198 T N -4.569 109.993 114.554 0.013 0.000 2.867 198 T HA -0.193 4.157 4.350 0.001 0.000 0.268 198 T C 1.899 176.615 174.700 0.027 0.000 1.057 198 T CA 1.207 63.316 62.100 0.014 0.000 1.136 198 T CB -1.132 67.729 68.868 -0.012 0.000 0.874 198 T HN 0.278 nan 8.240 nan 0.000 0.466 199 C N 1.620 120.933 119.300 0.022 0.000 2.522 199 C HA 0.585 5.045 4.460 0.001 0.000 0.271 199 C C 2.739 177.752 174.990 0.038 0.000 1.425 199 C CA 0.003 59.036 59.018 0.024 0.000 1.751 199 C CB -1.653 26.095 27.740 0.014 0.000 1.775 199 C HN 0.753 nan 8.230 nan 0.000 0.557 200 A N -0.479 122.372 122.820 0.051 0.000 2.423 200 A HA 0.488 4.808 4.320 0.001 0.000 0.246 200 A C 1.487 179.128 177.584 0.095 0.000 1.278 200 A CA 0.822 52.904 52.037 0.076 0.000 0.903 200 A CB -0.572 18.474 19.000 0.076 0.000 0.997 200 A HN 1.031 nan 8.150 nan 0.000 0.510 201 G N -0.417 108.433 108.800 0.083 0.000 2.246 201 G HA2 -0.265 3.695 3.960 0.001 0.000 0.273 201 G HA3 -0.265 3.695 3.960 0.001 0.000 0.273 201 G C 0.465 175.429 174.900 0.107 0.000 1.055 201 G CA 0.594 45.752 45.100 0.096 0.000 0.851 201 G HN 0.425 nan 8.290 nan 0.000 0.500 202 M N -0.573 119.089 119.600 0.103 0.000 2.383 202 M HA 0.371 4.851 4.480 0.001 0.000 0.247 202 M C 1.806 178.221 176.300 0.191 0.000 1.117 202 M CA 0.882 56.258 55.300 0.127 0.000 0.995 202 M CB 0.708 33.369 32.600 0.102 0.000 1.480 202 M HN 0.552 nan 8.290 nan 0.000 0.485 203 A N 0.336 123.260 122.820 0.174 0.000 2.564 203 A HA 0.334 4.655 4.320 0.001 0.000 0.279 203 A C 0.358 178.110 177.584 0.280 0.000 1.232 203 A CA -0.447 51.736 52.037 0.242 0.000 0.950 203 A CB 0.135 19.170 19.000 0.058 0.000 1.138 203 A HN 0.283 nan 8.150 nan 0.000 0.526 204 R N 1.427 122.056 120.500 0.214 0.000 2.643 204 R HA 0.268 4.608 4.340 0.001 0.000 0.270 204 R C -0.296 176.114 176.300 0.183 0.000 1.061 204 R CA 0.318 56.519 56.100 0.169 0.000 1.107 204 R CB 0.124 30.498 30.300 0.124 0.000 0.999 204 R HN 0.352 nan 8.270 nan 0.000 0.460 205 D N -0.209 120.279 120.400 0.147 0.000 2.837 205 D HA -0.251 4.390 4.640 0.001 0.000 0.230 205 D C -0.711 175.661 176.300 0.120 0.000 1.152 205 D CA 0.822 54.888 54.000 0.109 0.000 0.736 205 D CB -0.720 40.117 40.800 0.061 0.000 1.084 205 D HN 0.525 nan 8.370 nan 0.000 0.429 206 W N 1.989 123.312 121.300 0.039 0.000 2.210 206 W HA 0.154 4.815 4.660 0.001 0.000 0.330 206 W C -1.495 175.040 176.519 0.027 0.000 1.334 206 W CA -0.774 56.595 57.345 0.040 0.000 1.227 206 W CB 0.541 30.024 29.460 0.039 0.000 1.178 206 W HN -0.007 nan 8.180 nan 0.000 0.560 207 P HA 0.015 nan 4.420 nan 0.000 0.266 207 P C -0.101 176.866 177.300 -0.554 0.000 1.561 207 P CA -0.035 62.474 63.100 -0.985 0.000 1.089 207 P CB -0.040 31.318 31.700 -0.571 0.000 1.534 208 D N 1.741 121.970 120.400 -0.284 0.000 2.586 208 D HA -0.007 4.634 4.640 0.001 0.000 0.234 208 D C 0.823 177.022 176.300 -0.170 0.000 1.132 208 D CA 1.263 55.166 54.000 -0.161 0.000 0.860 208 D CB 0.517 41.271 40.800 -0.076 0.000 1.159 208 D HN 0.231 nan 8.370 nan 0.000 0.490 209 A N 3.308 126.065 122.820 -0.106 0.000 2.861 209 A HA -0.241 4.079 4.320 0.001 0.000 0.261 209 A C 0.373 177.926 177.584 -0.052 0.000 1.351 209 A CA 1.152 53.157 52.037 -0.053 0.000 0.904 209 A CB -1.091 17.883 19.000 -0.044 0.000 1.076 209 A HN 0.673 nan 8.150 nan 0.000 0.729 210 R N -0.357 120.057 120.500 -0.143 0.000 2.596 210 R HA 0.772 5.112 4.340 0.001 0.000 0.267 210 R C 0.468 176.799 176.300 0.051 0.000 1.026 210 R CA 0.121 56.193 56.100 -0.047 0.000 1.087 210 R CB 0.774 30.942 30.300 -0.220 0.000 1.132 210 R HN 1.406 nan 8.270 nan 0.000 0.531 211 G N 0.321 109.259 108.800 0.230 0.000 2.489 211 G HA2 0.466 4.427 3.960 0.001 0.000 0.291 211 G HA3 0.466 4.427 3.960 0.001 0.000 0.291 211 G C -1.607 173.504 174.900 0.352 0.000 1.487 211 G CA -0.770 44.384 45.100 0.091 0.000 0.795 211 G HN 0.304 nan 8.290 nan 0.000 0.513 212 I N 0.200 120.899 120.570 0.214 0.000 2.441 212 I HA 0.628 4.798 4.170 0.001 0.000 0.295 212 I C -0.768 175.726 176.117 0.629 0.000 0.994 212 I CA -0.512 61.106 61.300 0.530 0.000 1.144 212 I CB 2.069 40.337 38.000 0.446 0.000 1.314 212 I HN 0.658 nan 8.210 nan 0.000 0.445 213 W N 7.350 128.938 121.300 0.480 0.000 2.785 213 W HA 0.592 5.253 4.660 0.001 0.000 0.333 213 W C -1.183 175.476 176.519 0.233 0.000 1.062 213 W CA -0.290 57.260 57.345 0.342 0.000 1.233 213 W CB 0.955 30.605 29.460 0.317 0.000 1.413 213 W HN 0.614 nan 8.180 nan 0.000 0.489 214 H N 3.516 122.273 119.070 -0.522 0.000 2.961 214 H HA 0.385 4.941 4.556 0.001 0.000 0.371 214 H C -0.521 174.069 175.328 -1.230 0.000 1.190 214 H CA -1.078 54.536 56.048 -0.723 0.000 1.138 214 H CB 1.195 30.776 29.762 -0.301 0.000 1.816 214 H HN 0.582 nan 8.280 nan 0.000 0.551 215 N N 1.547 119.852 118.700 -0.657 0.000 2.326 215 N HA -0.096 4.645 4.740 0.001 0.000 0.239 215 N C 0.279 175.817 175.510 0.047 0.000 1.301 215 N CA -0.243 52.641 53.050 -0.276 0.000 0.909 215 N CB 0.451 39.000 38.487 0.104 0.000 1.156 215 N HN 0.627 nan 8.380 nan 0.000 0.462 216 N N -0.222 118.506 118.700 0.046 0.000 2.244 216 N HA -0.156 4.584 4.740 0.001 0.000 0.183 216 N C -0.283 175.307 175.510 0.134 0.000 1.016 216 N CA 1.391 54.499 53.050 0.097 0.000 0.866 216 N CB -0.284 38.236 38.487 0.055 0.000 0.980 216 N HN 0.762 nan 8.380 nan 0.000 0.430 217 D N -0.241 120.228 120.400 0.115 0.000 2.587 217 D HA 0.154 4.794 4.640 0.001 0.000 0.233 217 D C -0.489 175.887 176.300 0.127 0.000 1.213 217 D CA -0.325 53.737 54.000 0.104 0.000 0.827 217 D CB -0.149 40.698 40.800 0.079 0.000 1.006 217 D HN -0.075 nan 8.370 nan 0.000 0.490 218 K N -0.422 120.077 120.400 0.166 0.000 3.077 218 K HA -0.196 4.125 4.320 0.001 0.000 0.264 218 K C 0.215 176.956 176.600 0.235 0.000 1.008 218 K CA 1.156 57.572 56.287 0.215 0.000 0.740 218 K CB -2.508 30.107 32.500 0.191 0.000 1.273 218 K HN 0.583 nan 8.250 nan 0.000 0.477 219 T N -3.021 111.655 114.554 0.203 0.000 3.091 219 T HA 0.311 4.661 4.350 0.001 0.000 0.277 219 T C -0.299 174.594 174.700 0.323 0.000 0.996 219 T CA -0.413 61.817 62.100 0.217 0.000 0.897 219 T CB 0.136 69.111 68.868 0.178 0.000 1.109 219 T HN 0.201 nan 8.240 nan 0.000 0.534 220 F N 1.597 121.597 119.950 0.082 0.000 2.671 220 F HA 0.617 5.145 4.527 0.001 0.000 0.332 220 F C -1.420 174.456 175.800 0.126 0.000 1.189 220 F CA -1.993 56.095 58.000 0.147 0.000 0.988 220 F CB 1.493 40.656 39.000 0.272 0.000 1.258 220 F HN 0.043 nan 8.300 nan 0.000 0.471 221 L N 6.203 127.292 121.223 -0.223 0.000 2.317 221 L HA 0.746 5.086 4.340 0.001 0.000 0.281 221 L C -1.201 175.503 176.870 -0.276 0.000 1.024 221 L CA -0.932 53.737 54.840 -0.285 0.000 0.810 221 L CB 1.863 43.598 42.059 -0.540 0.000 1.240 221 L HN 0.319 nan 8.230 nan 0.000 0.427 222 V N 2.962 122.917 119.914 0.069 0.000 2.443 222 V HA 0.350 4.470 4.120 0.001 0.000 0.293 222 V C -1.110 175.198 176.094 0.356 0.000 1.021 222 V CA -0.599 61.733 62.300 0.053 0.000 0.848 222 V CB 1.898 33.728 31.823 0.013 0.000 0.998 222 V HN 0.583 nan 8.190 nan 0.000 0.424 223 W N 5.560 126.916 121.300 0.092 0.000 2.349 223 W HA 0.617 5.277 4.660 0.001 0.000 0.309 223 W C -0.207 176.362 176.519 0.084 0.000 1.083 223 W CA -1.511 55.929 57.345 0.160 0.000 1.224 223 W CB 1.201 30.651 29.460 -0.016 0.000 1.256 223 W HN 0.343 nan 8.180 nan 0.000 0.461 224 I N 5.533 126.348 120.570 0.408 0.000 2.312 224 I HA 0.073 4.243 4.170 0.001 0.000 0.290 224 I C 0.369 176.586 176.117 0.167 0.000 1.008 224 I CA -0.315 61.124 61.300 0.232 0.000 1.226 224 I CB 0.640 38.778 38.000 0.230 0.000 1.371 224 I HN 0.429 nan 8.210 nan 0.000 0.468 225 N N 3.512 122.268 118.700 0.094 0.000 2.869 225 N HA -0.174 4.567 4.740 0.001 0.000 0.249 225 N C 0.752 176.279 175.510 0.029 0.000 1.104 225 N CA 0.892 53.982 53.050 0.067 0.000 0.760 225 N CB -0.609 37.898 38.487 0.034 0.000 1.108 225 N HN 0.738 nan 8.380 nan 0.000 0.555 226 E N 1.156 121.324 120.200 -0.053 0.000 2.179 226 E HA -0.066 4.285 4.350 0.001 0.000 0.236 226 E C 0.912 177.546 176.600 0.057 0.000 0.843 226 E CA 0.990 57.324 56.400 -0.110 0.000 1.245 226 E CB 0.015 29.351 29.700 -0.605 0.000 1.113 226 E HN 0.527 nan 8.360 nan 0.000 0.548 227 E N 0.498 120.711 120.200 0.023 0.000 2.423 227 E HA 0.198 4.549 4.350 0.001 0.000 0.198 227 E C -0.766 175.854 176.600 0.033 0.000 1.038 227 E CA -0.185 56.246 56.400 0.053 0.000 1.011 227 E CB 0.498 30.230 29.700 0.053 0.000 1.118 227 E HN 0.037 nan 8.360 nan 0.000 0.451 228 D N -1.280 119.136 120.400 0.027 0.000 2.884 228 D HA 0.021 4.662 4.640 0.001 0.000 0.255 228 D C 0.049 176.381 176.300 0.054 0.000 1.142 228 D CA -0.557 53.440 54.000 -0.004 0.000 0.726 228 D CB 0.543 41.337 40.800 -0.011 0.000 1.436 228 D HN -0.038 nan 8.370 nan 0.000 0.441 229 H N 0.293 119.351 119.070 -0.020 0.000 2.289 229 H HA -0.073 4.484 4.556 0.001 0.000 0.294 229 H C 0.833 176.138 175.328 -0.038 0.000 1.095 229 H CA 2.221 58.249 56.048 -0.033 0.000 1.256 229 H CB 0.026 29.763 29.762 -0.041 0.000 1.359 229 H HN 0.483 nan 8.280 nan 0.000 0.487 230 T N -1.373 113.226 114.554 0.076 0.000 2.903 230 T HA 0.710 5.060 4.350 0.001 0.000 0.299 230 T C -0.492 174.189 174.700 -0.031 0.000 1.093 230 T CA -1.189 60.914 62.100 0.006 0.000 1.002 230 T CB 2.857 71.685 68.868 -0.068 0.000 1.127 230 T HN 0.140 nan 8.240 nan 0.000 0.488 231 R N 1.545 122.036 120.500 -0.015 0.000 2.422 231 R HA 0.561 4.902 4.340 0.001 0.000 0.307 231 R C -0.627 175.576 176.300 -0.161 0.000 1.004 231 R CA -0.894 55.162 56.100 -0.073 0.000 0.882 231 R CB 1.948 32.228 30.300 -0.032 0.000 1.164 231 R HN 0.719 nan 8.270 nan 0.000 0.489 232 V N 2.801 122.601 119.914 -0.190 0.000 2.364 232 V HA 0.528 4.649 4.120 0.001 0.000 0.272 232 V C -0.199 175.786 176.094 -0.182 0.000 1.036 232 V CA -0.533 61.591 62.300 -0.294 0.000 0.880 232 V CB 0.695 32.300 31.823 -0.363 0.000 0.991 232 V HN 0.560 nan 8.190 nan 0.000 0.460 233 I N 5.500 125.894 120.570 -0.294 0.000 2.377 233 I HA 0.478 4.649 4.170 0.001 0.000 0.293 233 I C 0.442 176.549 176.117 -0.017 0.000 0.987 233 I CA 0.074 61.294 61.300 -0.133 0.000 1.185 233 I CB 1.955 39.800 38.000 -0.258 0.000 1.341 233 I HN 0.746 nan 8.210 nan 0.000 0.455 234 S N 8.366 124.231 115.700 0.275 0.000 2.438 234 S HA 0.761 5.231 4.470 0.001 0.000 0.316 234 S C -0.532 174.183 174.600 0.192 0.000 1.084 234 S CA -0.750 57.685 58.200 0.392 0.000 1.107 234 S CB 0.382 63.929 63.200 0.578 0.000 0.981 234 S HN 0.603 nan 8.310 nan 0.000 0.466 235 M N 3.741 123.439 119.600 0.163 0.000 2.550 235 M HA 0.668 5.148 4.480 0.001 0.000 0.292 235 M C -1.608 174.776 176.300 0.140 0.000 1.221 235 M CA -0.415 54.955 55.300 0.116 0.000 0.873 235 M CB 1.832 34.480 32.600 0.081 0.000 1.727 235 M HN 0.688 nan 8.290 nan 0.000 0.459 236 E N 1.590 121.862 120.200 0.121 0.000 2.390 236 E HA 0.441 4.791 4.350 0.001 0.000 0.277 236 E C -1.714 174.954 176.600 0.113 0.000 0.939 236 E CA -0.692 55.780 56.400 0.120 0.000 0.769 236 E CB 3.345 33.113 29.700 0.113 0.000 1.251 236 E HN 0.791 nan 8.360 nan 0.000 0.450 237 K N 0.665 121.130 120.400 0.108 0.000 2.168 237 K HA 0.504 4.825 4.320 0.001 0.000 0.258 237 K C 0.375 177.038 176.600 0.105 0.000 1.010 237 K CA 1.080 57.431 56.287 0.106 0.000 0.929 237 K CB 0.878 33.433 32.500 0.091 0.000 0.998 237 K HN 0.724 nan 8.250 nan 0.000 0.479 238 G N 0.640 109.507 108.800 0.111 0.000 2.488 238 G HA2 -0.171 3.789 3.960 0.001 0.000 0.237 238 G HA3 -0.171 3.789 3.960 0.001 0.000 0.237 238 G C 0.273 175.270 174.900 0.162 0.000 1.209 238 G CA -0.231 44.940 45.100 0.119 0.000 0.929 238 G HN 0.934 nan 8.290 nan 0.000 0.578 239 G N -0.676 108.233 108.800 0.180 0.000 4.956 239 G HA2 0.373 4.334 3.960 0.001 0.000 0.263 239 G HA3 0.373 4.334 3.960 0.001 0.000 0.263 239 G C 0.095 175.092 174.900 0.162 0.000 0.958 239 G CA 0.898 46.180 45.100 0.303 0.000 0.749 239 G HN 0.865 nan 8.290 nan 0.000 0.356 240 N N 1.560 120.306 118.700 0.075 0.000 3.178 240 N HA 0.094 4.835 4.740 0.001 0.000 0.300 240 N C 1.656 177.150 175.510 -0.026 0.000 1.242 240 N CA -0.425 52.618 53.050 -0.010 0.000 1.192 240 N CB 0.476 38.975 38.487 0.019 0.000 1.463 240 N HN 0.216 nan 8.380 nan 0.000 0.539 241 M N 2.023 121.545 119.600 -0.130 0.000 2.108 241 M HA -0.150 4.330 4.480 0.001 0.000 0.261 241 M C 1.868 178.161 176.300 -0.010 0.000 1.066 241 M CA 1.732 56.997 55.300 -0.058 0.000 1.107 241 M CB -0.166 32.338 32.600 -0.160 0.000 1.356 241 M HN 0.380 nan 8.290 nan 0.000 0.406 242 K N -0.666 119.697 120.400 -0.061 0.000 2.097 242 K HA -0.230 4.091 4.320 0.001 0.000 0.206 242 K C 2.330 178.977 176.600 0.079 0.000 1.049 242 K CA 1.698 58.005 56.287 0.032 0.000 0.933 242 K CB -0.243 32.243 32.500 -0.022 0.000 0.717 242 K HN 0.437 nan 8.250 nan 0.000 0.442 243 R N 0.244 120.770 120.500 0.044 0.000 2.073 243 R HA -0.070 4.270 4.340 0.001 0.000 0.229 243 R C 2.069 178.425 176.300 0.093 0.000 1.120 243 R CA 1.239 57.370 56.100 0.053 0.000 0.967 243 R CB -0.187 30.135 30.300 0.037 0.000 0.862 243 R HN 0.055 nan 8.270 nan 0.000 0.436 244 V N 1.067 121.049 119.914 0.113 0.000 2.282 244 V HA -0.279 3.842 4.120 0.001 0.000 0.249 244 V C 2.127 178.366 176.094 0.240 0.000 1.057 244 V CA 2.016 64.409 62.300 0.155 0.000 1.032 244 V CB -0.701 31.198 31.823 0.127 0.000 0.645 244 V HN 0.338 nan 8.190 nan 0.000 0.447 245 F N 1.011 120.978 119.950 0.029 0.000 2.146 245 F HA -0.082 4.445 4.527 0.001 0.000 0.298 245 F C 2.388 178.264 175.800 0.126 0.000 1.096 245 F CA 1.671 59.699 58.000 0.047 0.000 1.275 245 F CB -0.479 38.518 39.000 -0.004 0.000 1.008 245 F HN 0.251 nan 8.300 nan 0.000 0.480 246 E N -0.339 119.888 120.200 0.046 0.000 2.209 246 E HA -0.257 4.094 4.350 0.001 0.000 0.196 246 E C 2.262 178.822 176.600 -0.067 0.000 0.993 246 E CA 1.082 57.431 56.400 -0.085 0.000 0.819 246 E CB -0.129 29.552 29.700 -0.033 0.000 0.745 246 E HN 0.377 nan 8.360 nan 0.000 0.477 247 R N -0.113 120.396 120.500 0.014 0.000 2.112 247 R HA -0.052 4.288 4.340 0.001 0.000 0.216 247 R C 2.119 178.409 176.300 -0.018 0.000 1.080 247 R CA 0.363 56.436 56.100 -0.045 0.000 0.996 247 R CB -0.213 30.072 30.300 -0.026 0.000 0.902 247 R HN 0.109 nan 8.270 nan 0.000 0.449 248 F N 1.085 121.048 119.950 0.022 0.000 2.065 248 F HA -0.314 4.213 4.527 0.001 0.000 0.298 248 F C 1.975 177.798 175.800 0.038 0.000 1.112 248 F CA 1.862 59.970 58.000 0.180 0.000 1.212 248 F CB -0.527 38.645 39.000 0.286 0.000 0.975 248 F HN 0.061 nan 8.300 nan 0.000 0.476 249 C N 0.360 119.692 119.300 0.053 0.000 2.432 249 C HA -0.084 4.376 4.460 0.001 0.000 0.280 249 C C 2.790 177.682 174.990 -0.163 0.000 1.353 249 C CA 1.236 60.159 59.018 -0.158 0.000 1.766 249 C CB -1.483 26.068 27.740 -0.315 0.000 1.924 249 C HN 0.537 nan 8.230 nan 0.000 0.509 250 R N 0.783 121.189 120.500 -0.157 0.000 2.075 250 R HA -0.000 4.340 4.340 0.001 0.000 0.226 250 R C 2.292 178.478 176.300 -0.189 0.000 1.114 250 R CA 1.579 57.582 56.100 -0.162 0.000 0.972 250 R CB -0.545 29.659 30.300 -0.160 0.000 0.869 250 R HN 0.492 nan 8.270 nan 0.000 0.437 251 G N 0.439 109.066 108.800 -0.289 0.000 2.421 251 G HA2 -0.167 3.793 3.960 0.001 0.000 0.217 251 G HA3 -0.167 3.793 3.960 0.001 0.000 0.217 251 G C 1.364 176.249 174.900 -0.025 0.000 1.143 251 G CA 0.263 45.190 45.100 -0.288 0.000 0.784 251 G HN 0.212 nan 8.290 nan 0.000 0.541 252 L N -0.345 120.837 121.223 -0.068 0.000 2.141 252 L HA 0.036 4.376 4.340 0.001 0.000 0.209 252 L C 2.854 179.706 176.870 -0.029 0.000 1.094 252 L CA 0.951 55.740 54.840 -0.085 0.000 0.763 252 L CB -0.103 41.769 42.059 -0.311 0.000 0.908 252 L HN 0.168 nan 8.230 nan 0.000 0.437 253 K N -0.734 119.624 120.400 -0.070 0.000 2.243 253 K HA -0.144 4.177 4.320 0.001 0.000 0.201 253 K C 1.873 178.432 176.600 -0.068 0.000 1.051 253 K CA 0.596 56.848 56.287 -0.060 0.000 0.970 253 K CB 0.222 32.679 32.500 -0.073 0.000 0.755 253 K HN 0.032 nan 8.250 nan 0.000 0.465 254 E N 0.660 120.817 120.200 -0.072 0.000 2.170 254 E HA -0.051 4.300 4.350 0.001 0.000 0.191 254 E C 1.685 178.238 176.600 -0.078 0.000 0.981 254 E CA 0.544 56.899 56.400 -0.074 0.000 0.830 254 E CB 0.142 29.796 29.700 -0.076 0.000 0.775 254 E HN -0.083 nan 8.360 nan 0.000 0.470 255 V N 0.899 120.777 119.914 -0.060 0.000 2.270 255 V HA -0.212 3.908 4.120 0.001 0.000 0.245 255 V C 2.394 178.399 176.094 -0.148 0.000 1.043 255 V CA 2.172 64.429 62.300 -0.071 0.000 1.014 255 V CB -0.500 31.329 31.823 0.011 0.000 0.645 255 V HN 0.392 nan 8.190 nan 0.000 0.447 256 E N 0.199 120.294 120.200 -0.175 0.000 2.160 256 E HA -0.292 4.059 4.350 0.001 0.000 0.195 256 E C 2.406 178.843 176.600 -0.272 0.000 0.991 256 E CA 1.487 57.632 56.400 -0.425 0.000 0.810 256 E CB -0.132 29.383 29.700 -0.308 0.000 0.742 256 E HN 0.461 nan 8.360 nan 0.000 0.466 257 R N 0.117 120.520 120.500 -0.161 0.000 2.081 257 R HA -0.130 4.210 4.340 0.001 0.000 0.235 257 R C 2.338 178.571 176.300 -0.111 0.000 1.131 257 R CA 1.429 57.458 56.100 -0.119 0.000 0.960 257 R CB -0.160 30.087 30.300 -0.088 0.000 0.856 257 R HN 0.253 nan 8.270 nan 0.000 0.436 258 L N 0.913 122.069 121.223 -0.113 0.000 2.240 258 L HA -0.047 4.294 4.340 0.001 0.000 0.211 258 L C 2.331 179.151 176.870 -0.082 0.000 1.106 258 L CA 0.608 55.395 54.840 -0.089 0.000 0.793 258 L CB -0.232 41.774 42.059 -0.088 0.000 0.927 258 L HN 0.345 nan 8.230 nan 0.000 0.446 259 I N -3.076 117.420 120.570 -0.123 0.000 2.406 259 I HA -0.148 4.022 4.170 0.001 0.000 0.249 259 I C 2.324 178.435 176.117 -0.011 0.000 1.122 259 I CA 1.166 62.425 61.300 -0.068 0.000 1.431 259 I CB -0.392 37.514 38.000 -0.157 0.000 1.087 259 I HN 0.045 nan 8.210 nan 0.000 0.424 260 K N 1.019 121.363 120.400 -0.093 0.000 2.209 260 K HA -0.168 4.152 4.320 0.001 0.000 0.204 260 K C 2.083 178.654 176.600 -0.049 0.000 1.048 260 K CA 1.424 57.668 56.287 -0.072 0.000 0.940 260 K CB -0.075 32.361 32.500 -0.106 0.000 0.729 260 K HN 0.467 nan 8.250 nan 0.000 0.451 261 E N 0.341 120.515 120.200 -0.044 0.000 2.150 261 E HA -0.126 4.224 4.350 0.001 0.000 0.193 261 E C 1.432 178.020 176.600 -0.019 0.000 0.985 261 E CA 0.734 57.113 56.400 -0.036 0.000 0.814 261 E CB 0.358 30.036 29.700 -0.037 0.000 0.752 261 E HN 0.116 nan 8.360 nan 0.000 0.466 262 R N -1.291 119.219 120.500 0.017 0.000 2.312 262 R HA 0.148 4.489 4.340 0.001 0.000 0.205 262 R C 1.137 177.436 176.300 -0.002 0.000 0.904 262 R CA 0.806 56.933 56.100 0.045 0.000 1.052 262 R CB 1.251 31.627 30.300 0.127 0.000 1.014 262 R HN 0.290 nan 8.270 nan 0.000 0.503 263 G N 0.068 108.846 108.800 -0.038 0.000 2.205 263 G HA2 -0.179 3.782 3.960 0.001 0.000 0.180 263 G HA3 -0.179 3.782 3.960 0.001 0.000 0.180 263 G C -0.583 174.172 174.900 -0.242 0.000 1.004 263 G CA -0.625 44.366 45.100 -0.182 0.000 0.670 263 G HN 0.187 nan 8.290 nan 0.000 0.496 264 W N 1.334 122.586 121.300 -0.080 0.000 2.512 264 W HA 0.730 5.391 4.660 0.001 0.000 0.335 264 W C 0.563 177.019 176.519 -0.105 0.000 1.088 264 W CA -0.654 56.647 57.345 -0.072 0.000 1.236 264 W CB 0.905 30.321 29.460 -0.073 0.000 1.307 264 W HN 0.107 nan 8.180 nan 0.000 0.567 265 E N 0.908 121.230 120.200 0.202 0.000 2.299 265 E HA 0.465 4.816 4.350 0.001 0.000 0.260 265 E C -1.213 175.516 176.600 0.216 0.000 0.944 265 E CA -1.201 55.253 56.400 0.089 0.000 0.815 265 E CB 1.444 31.205 29.700 0.101 0.000 1.252 265 E HN 0.032 nan 8.360 nan 0.000 0.418 266 F N 1.045 121.100 119.950 0.174 0.000 2.384 266 F HA 0.273 4.800 4.527 0.001 0.000 0.338 266 F C 0.731 176.681 175.800 0.250 0.000 1.103 266 F CA -0.772 57.358 58.000 0.218 0.000 1.157 266 F CB 0.435 39.603 39.000 0.281 0.000 1.167 266 F HN 0.213 nan 8.300 nan 0.000 0.529 267 M N 2.928 122.783 119.600 0.425 0.000 2.246 267 M HA 0.098 4.578 4.480 0.001 0.000 0.350 267 M C -1.016 175.469 176.300 0.308 0.000 1.406 267 M CA 0.711 56.179 55.300 0.280 0.000 1.089 267 M CB 0.353 33.056 32.600 0.171 0.000 1.782 267 M HN 0.708 nan 8.290 nan 0.000 0.457 268 W N 5.123 126.417 121.300 -0.011 0.000 3.571 268 W HA 0.436 5.096 4.660 0.000 0.000 0.294 268 W C -1.773 174.648 176.519 -0.164 0.000 1.257 268 W CA -0.560 56.667 57.345 -0.197 0.000 1.206 268 W CB 1.176 30.420 29.460 -0.360 0.000 1.325 268 W HN 0.744 nan 8.180 nan 0.000 0.546 269 N N 1.310 119.347 118.700 -1.105 0.000 2.525 269 N HA 0.311 5.052 4.740 0.001 0.000 0.270 269 N C 0.122 174.713 175.510 -1.532 0.000 1.321 269 N CA -0.394 52.064 53.050 -0.987 0.000 0.797 269 N CB 1.549 39.754 38.487 -0.472 0.000 1.529 269 N HN 0.559 nan 8.380 nan 0.000 0.491 270 E N -0.180 119.482 120.200 -0.896 0.000 2.274 270 E HA -0.151 4.200 4.350 0.001 0.000 0.194 270 E C 1.152 177.516 176.600 -0.393 0.000 0.996 270 E CA 0.733 56.769 56.400 -0.608 0.000 0.840 270 E CB -0.137 29.474 29.700 -0.148 0.000 0.772 270 E HN 0.736 nan 8.360 nan 0.000 0.491 271 R N 0.496 120.787 120.500 -0.348 0.000 2.265 271 R HA 0.206 4.547 4.340 0.001 0.000 0.194 271 R C 1.672 177.854 176.300 -0.197 0.000 0.931 271 R CA 0.347 56.333 56.100 -0.190 0.000 1.032 271 R CB 0.032 30.245 30.300 -0.145 0.000 0.980 271 R HN 0.180 nan 8.270 nan 0.000 0.497 272 L N 0.021 120.985 121.223 -0.431 0.000 2.781 272 L HA 0.402 4.742 4.340 0.001 0.000 0.245 272 L C 0.962 177.389 176.870 -0.739 0.000 1.118 272 L CA 0.191 54.726 54.840 -0.508 0.000 0.918 272 L CB 0.567 42.296 42.059 -0.550 0.000 1.246 272 L HN 0.521 nan 8.230 nan 0.000 0.526 273 G N 0.344 108.580 108.800 -0.939 0.000 2.527 273 G HA2 -0.357 3.603 3.960 0.001 0.000 0.268 273 G HA3 -0.357 3.603 3.960 0.001 0.000 0.268 273 G C -0.525 173.795 174.900 -0.966 0.000 1.175 273 G CA -0.149 44.339 45.100 -1.021 0.000 0.962 273 G HN 0.067 nan 8.290 nan 0.000 0.560 274 Y N 0.926 121.042 120.300 -0.306 0.000 2.504 274 Y HA 0.452 5.002 4.550 0.001 0.000 0.351 274 Y C 1.143 176.911 175.900 -0.221 0.000 0.988 274 Y CA -0.176 57.874 58.100 -0.085 0.000 1.239 274 Y CB 0.983 39.474 38.460 0.052 0.000 1.128 274 Y HN 0.417 nan 8.280 nan 0.000 0.525 275 V N 6.852 126.698 119.914 -0.114 0.000 2.485 275 V HA 0.044 4.164 4.120 0.001 0.000 0.287 275 V C 0.238 176.280 176.094 -0.087 0.000 1.022 275 V CA 0.226 62.398 62.300 -0.215 0.000 1.067 275 V CB -0.182 31.524 31.823 -0.196 0.000 0.967 275 V HN 0.590 nan 8.190 nan 0.000 0.479 276 L N 3.389 124.554 121.223 -0.096 0.000 2.277 276 L HA 0.439 4.780 4.340 0.001 0.000 0.254 276 L C 1.417 178.328 176.870 0.068 0.000 1.044 276 L CA -0.388 54.437 54.840 -0.025 0.000 0.842 276 L CB 2.040 44.083 42.059 -0.027 0.000 1.422 276 L HN 0.583 nan 8.230 nan 0.000 0.422 277 T N -1.974 112.604 114.554 0.040 0.000 2.951 277 T HA -0.075 4.275 4.350 0.001 0.000 0.268 277 T C 0.470 175.259 174.700 0.148 0.000 1.073 277 T CA 0.488 62.629 62.100 0.069 0.000 1.134 277 T CB -0.055 68.808 68.868 -0.008 0.000 0.884 277 T HN 0.434 nan 8.240 nan 0.000 0.479 278 C N 2.271 121.659 119.300 0.146 0.000 2.303 278 C HA 0.620 5.081 4.460 0.001 0.000 0.326 278 C C -1.292 173.843 174.990 0.240 0.000 1.285 278 C CA -2.058 57.071 59.018 0.184 0.000 1.675 278 C CB 1.264 29.079 27.740 0.125 0.000 2.289 278 C HN 0.320 nan 8.230 nan 0.000 0.512 279 P HA -0.158 nan 4.420 nan 0.000 0.217 279 P C 1.612 179.131 177.300 0.365 0.000 1.148 279 P CA 2.099 65.434 63.100 0.393 0.000 0.828 279 P CB 0.061 32.043 31.700 0.470 0.000 0.783 280 S N -2.065 113.797 115.700 0.271 0.000 2.447 280 S HA -0.088 4.383 4.470 0.001 0.000 0.233 280 S C 1.476 176.271 174.600 0.325 0.000 1.006 280 S CA 0.910 59.263 58.200 0.255 0.000 0.957 280 S CB -0.945 62.311 63.200 0.094 0.000 0.773 280 S HN 0.169 nan 8.310 nan 0.000 0.507 281 N N 0.926 119.731 118.700 0.175 0.000 2.321 281 N HA 0.267 5.008 4.740 0.001 0.000 0.242 281 N C -0.629 174.872 175.510 -0.015 0.000 1.141 281 N CA -0.170 52.931 53.050 0.086 0.000 0.864 281 N CB 0.152 38.672 38.487 0.056 0.000 1.100 281 N HN 0.248 nan 8.380 nan 0.000 0.510 282 L N -0.008 121.158 121.223 -0.095 0.000 2.464 282 L HA 0.233 4.573 4.340 0.001 0.000 0.224 282 L C 2.000 178.649 176.870 -0.369 0.000 1.219 282 L CA 1.122 55.792 54.840 -0.283 0.000 0.831 282 L CB -0.737 41.090 42.059 -0.387 0.000 1.284 282 L HN 0.400 nan 8.230 nan 0.000 0.522 283 G N -0.191 108.280 108.800 -0.547 0.000 3.729 283 G HA2 -0.435 3.526 3.960 0.001 0.000 0.327 283 G HA3 -0.435 3.526 3.960 0.001 0.000 0.327 283 G C 0.911 175.649 174.900 -0.271 0.000 1.293 283 G CA 1.604 46.214 45.100 -0.816 0.000 1.011 283 G HN 0.900 nan 8.290 nan 0.000 0.673 284 T N -1.616 112.935 114.554 -0.004 0.000 3.000 284 T HA 0.451 4.801 4.350 0.001 0.000 0.248 284 T C 2.656 177.430 174.700 0.123 0.000 1.034 284 T CA 1.655 63.874 62.100 0.198 0.000 1.060 284 T CB 0.320 69.311 68.868 0.206 0.000 0.983 284 T HN 2.584 nan 8.240 nan 0.000 0.482 285 G N 1.573 110.399 108.800 0.043 0.000 2.233 285 G HA2 -0.246 3.714 3.960 0.001 0.000 0.270 285 G HA3 -0.246 3.714 3.960 0.001 0.000 0.270 285 G C -0.111 174.819 174.900 0.050 0.000 1.011 285 G CA 0.628 45.747 45.100 0.031 0.000 0.762 285 G HN 0.789 nan 8.290 nan 0.000 0.511 286 L N -0.071 121.188 121.223 0.061 0.000 2.307 286 L HA 0.767 5.108 4.340 0.001 0.000 0.282 286 L C 0.441 177.303 176.870 -0.013 0.000 1.051 286 L CA -0.877 53.987 54.840 0.041 0.000 0.804 286 L CB 0.928 43.018 42.059 0.052 0.000 1.197 286 L HN 0.060 nan 8.230 nan 0.000 0.431 287 R N 4.805 125.274 120.500 -0.053 0.000 2.487 287 R HA 0.490 4.831 4.340 0.001 0.000 0.288 287 R C -1.195 175.033 176.300 -0.120 0.000 1.394 287 R CA -0.509 55.550 56.100 -0.068 0.000 1.155 287 R CB 1.487 31.760 30.300 -0.045 0.000 1.156 287 R HN 0.721 nan 8.270 nan 0.000 0.553 288 A N 1.408 124.142 122.820 -0.143 0.000 2.289 288 A HA 0.775 5.096 4.320 0.001 0.000 0.298 288 A C 0.065 177.592 177.584 -0.095 0.000 1.208 288 A CA -0.239 51.700 52.037 -0.163 0.000 0.845 288 A CB 1.225 20.086 19.000 -0.231 0.000 1.125 288 A HN 0.703 nan 8.150 nan 0.000 0.517 289 G N -0.180 108.573 108.800 -0.078 0.000 2.649 289 G HA2 0.709 4.669 3.960 0.001 0.000 0.290 289 G HA3 0.709 4.669 3.960 0.001 0.000 0.290 289 G C -1.095 173.767 174.900 -0.064 0.000 1.426 289 G CA 0.127 45.188 45.100 -0.066 0.000 0.794 289 G HN 1.860 nan 8.290 nan 0.000 0.483 290 V N -2.597 117.272 119.914 -0.075 0.000 2.888 290 V HA 0.606 4.727 4.120 0.001 0.000 0.309 290 V C -0.816 175.270 176.094 -0.015 0.000 1.114 290 V CA -1.196 61.064 62.300 -0.066 0.000 0.940 290 V CB 1.422 33.163 31.823 -0.136 0.000 1.021 290 V HN 0.865 nan 8.190 nan 0.000 0.426 291 H N 2.195 121.289 119.070 0.040 0.000 2.934 291 H HA 0.591 5.147 4.556 0.001 0.000 0.273 291 H C 0.018 175.370 175.328 0.041 0.000 1.121 291 H CA -0.437 55.644 56.048 0.056 0.000 1.451 291 H CB 1.322 31.120 29.762 0.059 0.000 1.469 291 H HN 0.775 nan 8.280 nan 0.000 0.476 292 V N 1.973 121.991 119.914 0.174 0.000 2.630 292 V HA 0.317 4.437 4.120 0.001 0.000 0.305 292 V C 0.132 176.259 176.094 0.054 0.000 1.046 292 V CA -1.227 61.129 62.300 0.093 0.000 0.934 292 V CB 1.912 33.770 31.823 0.058 0.000 1.003 292 V HN 0.604 nan 8.190 nan 0.000 0.451 293 K N 2.797 123.223 120.400 0.042 0.000 2.264 293 K HA 0.643 4.964 4.320 0.001 0.000 0.277 293 K C -0.832 175.760 176.600 -0.014 0.000 1.067 293 K CA -0.369 55.908 56.287 -0.018 0.000 0.900 293 K CB 0.652 33.139 32.500 -0.022 0.000 1.124 293 K HN 0.756 nan 8.250 nan 0.000 0.469 294 L N 7.175 128.301 121.223 -0.162 0.000 2.725 294 L HA 0.230 4.571 4.340 0.001 0.000 0.270 294 L C -1.757 174.925 176.870 -0.314 0.000 1.422 294 L CA -1.215 53.493 54.840 -0.221 0.000 0.770 294 L CB 1.193 43.073 42.059 -0.297 0.000 1.081 294 L HN 0.523 nan 8.230 nan 0.000 0.527 295 P HA -0.130 nan 4.420 nan 0.000 0.217 295 P C 1.346 178.535 177.300 -0.186 0.000 1.150 295 P CA 1.161 64.146 63.100 -0.192 0.000 0.832 295 P CB 0.478 32.110 31.700 -0.114 0.000 0.787 296 R N -0.406 120.000 120.500 -0.158 0.000 2.055 296 R HA 0.015 4.356 4.340 0.001 0.000 0.228 296 R C 2.421 178.603 176.300 -0.197 0.000 1.143 296 R CA 0.810 56.827 56.100 -0.138 0.000 0.945 296 R CB -1.786 28.457 30.300 -0.096 0.000 0.841 296 R HN 0.087 nan 8.270 nan 0.000 0.429 297 L N 0.494 121.555 121.223 -0.270 0.000 2.191 297 L HA -0.082 4.259 4.340 0.001 0.000 0.212 297 L C 2.065 178.545 176.870 -0.650 0.000 1.103 297 L CA 1.611 56.232 54.840 -0.364 0.000 0.769 297 L CB -0.796 41.041 42.059 -0.370 0.000 0.908 297 L HN 0.184 nan 8.230 nan 0.000 0.438 298 S N -0.979 114.307 115.700 -0.690 0.000 2.370 298 S HA -0.163 4.308 4.470 0.001 0.000 0.226 298 S C 1.962 176.430 174.600 -0.221 0.000 1.033 298 S CA 1.246 59.076 58.200 -0.617 0.000 1.011 298 S CB -0.123 62.797 63.200 -0.466 0.000 0.852 298 S HN 0.393 nan 8.310 nan 0.000 0.457 299 K N 1.561 121.864 120.400 -0.162 0.000 2.243 299 K HA 0.183 4.504 4.320 0.001 0.000 0.201 299 K C 0.536 177.122 176.600 -0.024 0.000 1.051 299 K CA 0.097 56.348 56.287 -0.059 0.000 0.970 299 K CB -0.805 31.661 32.500 -0.056 0.000 0.755 299 K HN 0.419 nan 8.250 nan 0.000 0.465 300 D N 2.468 122.841 120.400 -0.046 0.000 2.425 300 D HA -0.008 4.633 4.640 0.001 0.000 0.247 300 D C -1.699 174.643 176.300 0.071 0.000 1.147 300 D CA -1.332 52.671 54.000 0.005 0.000 0.879 300 D CB 1.378 42.176 40.800 -0.004 0.000 1.179 300 D HN -0.038 nan 8.370 nan 0.000 0.456 301 P HA 0.081 nan 4.420 nan 0.000 0.253 301 P C 0.448 177.804 177.300 0.093 0.000 1.281 301 P CA 0.224 63.374 63.100 0.083 0.000 0.792 301 P CB 0.289 32.020 31.700 0.051 0.000 1.193 302 R N -2.305 118.263 120.500 0.113 0.000 2.397 302 R HA 0.183 4.524 4.340 0.001 0.000 0.241 302 R C 1.631 178.045 176.300 0.190 0.000 0.914 302 R CA -0.236 55.933 56.100 0.115 0.000 1.071 302 R CB -0.602 29.753 30.300 0.093 0.000 1.116 302 R HN -0.009 nan 8.270 nan 0.000 0.524 303 F N 2.863 122.833 119.950 0.033 0.000 2.043 303 F HA -0.116 4.412 4.527 0.001 0.000 0.297 303 F C -0.992 174.828 175.800 0.033 0.000 1.121 303 F CA 1.175 59.202 58.000 0.045 0.000 1.199 303 F CB -1.111 37.927 39.000 0.063 0.000 0.968 303 F HN -0.090 nan 8.300 nan 0.000 0.478 304 P HA -0.193 nan 4.420 nan 0.000 0.216 304 P C 1.739 178.971 177.300 -0.113 0.000 1.153 304 P CA 1.975 64.991 63.100 -0.140 0.000 0.858 304 P CB -0.112 31.557 31.700 -0.053 0.000 0.789 305 K N -0.620 119.757 120.400 -0.039 0.000 2.217 305 K HA 0.024 4.344 4.320 0.001 0.000 0.202 305 K C 2.027 178.598 176.600 -0.049 0.000 1.051 305 K CA 0.791 57.054 56.287 -0.040 0.000 0.952 305 K CB -0.677 31.816 32.500 -0.012 0.000 0.736 305 K HN 0.208 nan 8.250 nan 0.000 0.453 306 I N 0.588 121.146 120.570 -0.020 0.000 2.202 306 I HA -0.291 3.879 4.170 0.001 0.000 0.242 306 I C 2.093 178.146 176.117 -0.106 0.000 1.091 306 I CA 0.542 61.822 61.300 -0.034 0.000 1.368 306 I CB -0.184 37.876 38.000 0.101 0.000 1.058 306 I HN 0.020 nan 8.210 nan 0.000 0.410 307 L N 0.814 121.946 121.223 -0.151 0.000 1.990 307 L HA -0.277 4.064 4.340 0.001 0.000 0.213 307 L C 2.542 179.318 176.870 -0.158 0.000 1.072 307 L CA 1.915 56.629 54.840 -0.211 0.000 0.755 307 L CB -0.954 40.874 42.059 -0.385 0.000 0.889 307 L HN 0.282 nan 8.230 nan 0.000 0.432 308 E N -0.908 119.206 120.200 -0.143 0.000 2.085 308 E HA -0.260 4.091 4.350 0.001 0.000 0.194 308 E C 1.819 178.360 176.600 -0.098 0.000 0.994 308 E CA 1.511 57.844 56.400 -0.111 0.000 0.801 308 E CB 0.048 29.690 29.700 -0.096 0.000 0.743 308 E HN 0.495 nan 8.360 nan 0.000 0.453 309 N N -0.079 118.559 118.700 -0.104 0.000 2.270 309 N HA -0.040 4.701 4.740 0.001 0.000 0.181 309 N C 1.479 176.916 175.510 -0.122 0.000 1.016 309 N CA 0.606 53.593 53.050 -0.105 0.000 0.870 309 N CB 0.079 38.501 38.487 -0.110 0.000 0.979 309 N HN 0.163 nan 8.380 nan 0.000 0.431 310 L N 0.150 121.287 121.223 -0.143 0.000 2.554 310 L HA 0.206 4.546 4.340 0.001 0.000 0.226 310 L C 0.039 176.854 176.870 -0.091 0.000 1.137 310 L CA 0.136 54.891 54.840 -0.142 0.000 0.863 310 L CB -0.024 41.934 42.059 -0.170 0.000 0.985 310 L HN 0.146 nan 8.230 nan 0.000 0.451 311 R N -0.027 120.422 120.500 -0.084 0.000 3.532 311 R HA -0.155 4.185 4.340 0.001 0.000 0.284 311 R C -0.718 175.548 176.300 -0.057 0.000 1.140 311 R CA 0.364 56.428 56.100 -0.060 0.000 0.768 311 R CB -2.414 27.864 30.300 -0.038 0.000 1.252 311 R HN 0.296 nan 8.270 nan 0.000 0.454 312 L N -0.152 121.024 121.223 -0.077 0.000 2.271 312 L HA 0.563 4.903 4.340 0.001 0.000 0.265 312 L C 0.344 177.154 176.870 -0.099 0.000 1.013 312 L CA -1.054 53.741 54.840 -0.075 0.000 0.820 312 L CB 1.599 43.616 42.059 -0.070 0.000 1.352 312 L HN 0.130 nan 8.230 nan 0.000 0.443 313 Q N 0.086 119.830 119.800 -0.094 0.000 2.379 313 Q HA 0.525 4.866 4.340 0.001 0.000 0.278 313 Q C -1.851 174.080 176.000 -0.114 0.000 1.068 313 Q CA -1.145 54.588 55.803 -0.117 0.000 0.816 313 Q CB 2.422 31.107 28.738 -0.089 0.000 1.387 313 Q HN 0.553 nan 8.270 nan 0.000 0.413 314 K N 1.654 121.955 120.400 -0.165 0.000 2.211 314 K HA 0.531 4.852 4.320 0.001 0.000 0.275 314 K C -0.506 175.975 176.600 -0.197 0.000 1.024 314 K CA -0.869 55.307 56.287 -0.184 0.000 0.887 314 K CB 1.421 33.743 32.500 -0.297 0.000 1.084 314 K HN 0.667 nan 8.250 nan 0.000 0.463 315 R N 2.429 122.839 120.500 -0.149 0.000 2.881 315 R HA 0.171 4.512 4.340 0.001 0.000 0.331 315 R C -0.024 176.213 176.300 -0.105 0.000 1.207 315 R CA -0.695 55.335 56.100 -0.116 0.000 1.265 315 R CB 1.140 31.414 30.300 -0.043 0.000 1.351 315 R HN 0.892 nan 8.270 nan 0.000 0.613 316 G N 1.278 109.912 108.800 -0.277 0.000 2.257 316 G HA2 -0.117 3.844 3.960 0.001 0.000 0.235 316 G HA3 -0.117 3.844 3.960 0.001 0.000 0.235 316 G C 0.349 175.258 174.900 0.015 0.000 1.225 316 G CA 0.086 45.105 45.100 -0.136 0.000 0.878 316 G HN 0.232 nan 8.290 nan 0.000 0.505 317 T N 1.231 115.836 114.554 0.085 0.000 2.708 317 T HA 0.396 4.746 4.350 0.001 0.000 0.257 317 T C 1.199 175.916 174.700 0.028 0.000 1.002 317 T CA 1.027 63.154 62.100 0.044 0.000 1.269 317 T CB -0.038 68.805 68.868 -0.041 0.000 0.966 317 T HN 1.808 nan 8.240 nan 0.000 0.534 318 G N 1.194 110.007 108.800 0.021 0.000 2.565 318 G HA2 0.400 4.361 3.960 0.001 0.000 0.156 318 G HA3 0.400 4.361 3.960 0.001 0.000 0.156 318 G C 0.573 175.481 174.900 0.013 0.000 1.074 318 G CA -0.051 45.058 45.100 0.016 0.000 0.804 318 G HN 1.363 nan 8.290 nan 0.000 0.496 319 G N -1.589 107.215 108.800 0.007 0.000 4.492 319 G HA2 0.009 3.969 3.960 0.001 0.000 0.265 319 G HA3 0.009 3.969 3.960 0.001 0.000 0.265 319 G C 0.957 175.841 174.900 -0.027 0.000 1.702 319 G CA 1.922 47.022 45.100 -0.001 0.000 1.266 319 G HN 1.963 nan 8.290 nan 0.000 0.643 320 V N 1.311 121.193 119.914 -0.054 0.000 3.034 320 V HA 0.224 4.345 4.120 0.001 0.000 0.243 320 V C 0.433 176.391 176.094 -0.227 0.000 1.717 320 V CA 1.664 63.876 62.300 -0.146 0.000 1.035 320 V CB 0.118 31.858 31.823 -0.139 0.000 0.973 320 V HN 0.971 nan 8.190 nan 0.000 0.404 321 D N 0.195 120.556 120.400 -0.065 0.000 2.494 321 D HA 0.568 5.208 4.640 0.001 0.000 0.256 321 D C -0.076 176.267 176.300 0.071 0.000 1.197 321 D CA 0.522 54.567 54.000 0.075 0.000 1.096 321 D CB 1.705 42.579 40.800 0.123 0.000 1.191 321 D HN 0.351 nan 8.370 nan 0.000 0.608 322 T N -1.915 112.689 114.554 0.083 0.000 2.663 322 T HA 0.477 4.828 4.350 0.001 0.000 0.302 322 T C -0.453 174.273 174.700 0.044 0.000 1.523 322 T CA -0.241 61.890 62.100 0.051 0.000 1.011 322 T CB 0.515 69.410 68.868 0.045 0.000 1.841 322 T HN 0.514 nan 8.240 nan 0.000 0.462 323 A N 0.048 122.886 122.820 0.030 0.000 2.648 323 A HA 0.684 5.004 4.320 0.001 0.000 0.269 323 A C 0.633 178.229 177.584 0.020 0.000 1.392 323 A CA 0.069 52.120 52.037 0.023 0.000 1.019 323 A CB -1.257 17.752 19.000 0.014 0.000 1.009 323 A HN 1.039 nan 8.150 nan 0.000 0.565 324 A N 0.075 122.912 122.820 0.029 0.000 2.304 324 A HA 0.523 4.843 4.320 0.001 0.000 0.314 324 A C 0.719 178.314 177.584 0.018 0.000 1.187 324 A CA -0.141 51.908 52.037 0.020 0.000 0.810 324 A CB 0.784 19.798 19.000 0.024 0.000 1.183 324 A HN 1.142 nan 8.150 nan 0.000 0.487 325 V N 0.591 120.505 119.914 0.000 0.000 3.636 325 V HA 0.211 4.331 4.120 0.001 0.000 0.279 325 V C 1.672 177.747 176.094 -0.032 0.000 1.263 325 V CA 1.193 63.484 62.300 -0.015 0.000 1.182 325 V CB -1.109 30.704 31.823 -0.017 0.000 0.955 325 V HN 0.927 nan 8.190 nan 0.000 0.443 326 A N 0.617 123.422 122.820 -0.026 0.000 1.908 326 A HA -0.171 4.150 4.320 0.001 0.000 0.218 326 A C 1.301 178.844 177.584 -0.070 0.000 1.181 326 A CA 1.522 53.534 52.037 -0.040 0.000 0.627 326 A CB -0.527 18.455 19.000 -0.030 0.000 0.818 326 A HN 0.699 nan 8.150 nan 0.000 0.445 327 D N -1.900 118.453 120.400 -0.079 0.000 2.775 327 D HA -0.110 4.530 4.640 0.001 0.000 0.235 327 D C -0.576 175.577 176.300 -0.245 0.000 1.120 327 D CA 0.963 54.837 54.000 -0.209 0.000 0.708 327 D CB -2.000 38.661 40.800 -0.231 0.000 1.084 327 D HN 0.243 nan 8.370 nan 0.000 0.434 328 V N 1.570 121.436 119.914 -0.079 0.000 2.347 328 V HA 0.313 4.434 4.120 0.001 0.000 0.280 328 V C 0.185 176.427 176.094 0.247 0.000 1.021 328 V CA -0.563 61.736 62.300 -0.002 0.000 0.847 328 V CB 0.989 32.780 31.823 -0.054 0.000 0.990 328 V HN 0.013 nan 8.190 nan 0.000 0.444 329 Y N 1.517 121.866 120.300 0.082 0.000 2.534 329 Y HA 0.447 4.998 4.550 0.001 0.000 0.329 329 Y C 0.616 176.639 175.900 0.205 0.000 1.154 329 Y CA -1.937 56.242 58.100 0.131 0.000 1.192 329 Y CB 1.367 39.926 38.460 0.165 0.000 1.275 329 Y HN 0.519 nan 8.280 nan 0.000 0.491 330 D N 2.191 122.770 120.400 0.299 0.000 2.622 330 D HA 0.181 4.821 4.640 0.001 0.000 0.262 330 D C -0.668 175.683 176.300 0.085 0.000 1.189 330 D CA -0.070 54.045 54.000 0.193 0.000 0.985 330 D CB -0.081 40.801 40.800 0.137 0.000 0.994 330 D HN 0.210 nan 8.370 nan 0.000 0.513 331 I N 2.549 123.180 120.570 0.103 0.000 2.436 331 I HA 0.058 4.229 4.170 0.001 0.000 0.289 331 I C 0.883 176.993 176.117 -0.011 0.000 1.083 331 I CA 0.059 61.386 61.300 0.046 0.000 1.372 331 I CB 0.336 38.381 38.000 0.076 0.000 1.408 331 I HN 0.154 nan 8.210 nan 0.000 0.516 332 S N 6.168 121.850 115.700 -0.029 0.000 2.661 332 S HA 0.522 4.992 4.470 0.001 0.000 0.285 332 S C -0.454 174.120 174.600 -0.042 0.000 1.138 332 S CA -1.145 57.030 58.200 -0.041 0.000 0.855 332 S CB 2.055 65.230 63.200 -0.043 0.000 1.136 332 S HN 0.638 nan 8.310 nan 0.000 0.484 333 N N 0.939 119.613 118.700 -0.043 0.000 2.518 333 N HA 0.041 4.781 4.740 0.001 0.000 0.266 333 N C 0.521 176.018 175.510 -0.022 0.000 1.196 333 N CA -0.683 52.347 53.050 -0.034 0.000 0.947 333 N CB 0.802 39.267 38.487 -0.037 0.000 1.098 333 N HN 0.620 nan 8.380 nan 0.000 0.450 334 L N 0.588 121.801 121.223 -0.017 0.000 2.145 334 L HA 0.102 4.442 4.340 0.001 0.000 0.201 334 L C 0.066 176.952 176.870 0.027 0.000 1.075 334 L CA 1.279 56.114 54.840 -0.008 0.000 0.773 334 L CB -0.530 41.516 42.059 -0.022 0.000 0.936 334 L HN 0.541 nan 8.230 nan 0.000 0.451 335 D N -0.019 120.406 120.400 0.041 0.000 2.361 335 D HA 0.057 4.697 4.640 0.001 0.000 0.239 335 D C 0.603 176.952 176.300 0.082 0.000 1.200 335 D CA 0.173 54.222 54.000 0.083 0.000 0.915 335 D CB 1.729 42.584 40.800 0.092 0.000 1.170 335 D HN 0.068 nan 8.370 nan 0.000 0.444 336 R N -0.408 120.156 120.500 0.106 0.000 2.702 336 R HA 0.254 4.594 4.340 0.001 0.000 0.223 336 R C 1.384 177.667 176.300 -0.028 0.000 0.953 336 R CA 0.103 56.240 56.100 0.062 0.000 1.068 336 R CB 0.530 30.894 30.300 0.107 0.000 1.600 336 R HN 0.319 nan 8.270 nan 0.000 0.602 337 M N -1.637 117.907 119.600 -0.093 0.000 2.379 337 M HA 0.277 4.758 4.480 0.001 0.000 0.268 337 M C 1.624 177.778 176.300 -0.243 0.000 1.185 337 M CA 0.659 55.759 55.300 -0.334 0.000 1.121 337 M CB 1.113 33.231 32.600 -0.804 0.000 1.608 337 M HN 0.263 nan 8.290 nan 0.000 0.569 338 G N 1.592 110.375 108.800 -0.029 0.000 2.418 338 G HA2 -0.087 3.873 3.960 0.001 0.000 0.217 338 G HA3 -0.087 3.873 3.960 0.001 0.000 0.217 338 G C 0.880 175.796 174.900 0.026 0.000 1.158 338 G CA 0.549 45.699 45.100 0.082 0.000 0.771 338 G HN 0.299 nan 8.290 nan 0.000 0.545 339 R N -0.519 120.003 120.500 0.037 0.000 2.902 339 R HA 0.534 4.875 4.340 0.001 0.000 0.258 339 R C 0.076 176.354 176.300 -0.038 0.000 1.071 339 R CA -0.344 55.765 56.100 0.016 0.000 1.024 339 R CB 1.569 31.905 30.300 0.060 0.000 1.184 339 R HN 0.250 nan 8.270 nan 0.000 0.492 340 S N -0.130 115.558 115.700 -0.019 0.000 2.655 340 S HA 0.056 4.527 4.470 0.001 0.000 0.265 340 S C 0.937 175.604 174.600 0.112 0.000 1.240 340 S CA -0.675 57.542 58.200 0.027 0.000 0.986 340 S CB 0.832 64.067 63.200 0.059 0.000 0.985 340 S HN 0.640 nan 8.310 nan 0.000 0.562 341 E N 0.337 120.658 120.200 0.201 0.000 2.077 341 E HA -0.097 4.254 4.350 0.001 0.000 0.193 341 E C 2.141 178.852 176.600 0.185 0.000 0.989 341 E CA 0.921 57.466 56.400 0.242 0.000 0.800 341 E CB -0.940 29.009 29.700 0.416 0.000 0.746 341 E HN 0.439 nan 8.360 nan 0.000 0.452 342 V N 2.199 122.274 119.914 0.268 0.000 2.261 342 V HA -0.268 3.852 4.120 0.001 0.000 0.246 342 V C 2.335 178.467 176.094 0.063 0.000 1.047 342 V CA 2.133 64.573 62.300 0.232 0.000 1.015 342 V CB -0.590 31.376 31.823 0.239 0.000 0.642 342 V HN 0.234 nan 8.190 nan 0.000 0.446 343 E N -0.241 119.997 120.200 0.063 0.000 2.114 343 E HA -0.258 4.093 4.350 0.001 0.000 0.199 343 E C 2.220 178.822 176.600 0.003 0.000 1.008 343 E CA 1.562 57.983 56.400 0.035 0.000 0.810 343 E CB -0.223 29.501 29.700 0.040 0.000 0.739 343 E HN 0.495 nan 8.360 nan 0.000 0.456 344 L N 0.265 121.480 121.223 -0.013 0.000 2.109 344 L HA -0.135 4.205 4.340 0.001 0.000 0.207 344 L C 2.477 179.279 176.870 -0.115 0.000 1.086 344 L CA 0.595 55.410 54.840 -0.042 0.000 0.760 344 L CB -0.239 41.803 42.059 -0.027 0.000 0.910 344 L HN 0.072 nan 8.230 nan 0.000 0.437 345 V N -0.348 119.424 119.914 -0.237 0.000 2.427 345 V HA -0.287 3.833 4.120 0.001 0.000 0.248 345 V C 2.421 178.408 176.094 -0.178 0.000 1.051 345 V CA 1.641 63.716 62.300 -0.375 0.000 1.048 345 V CB -0.245 30.998 31.823 -0.967 0.000 0.666 345 V HN 0.441 nan 8.190 nan 0.000 0.456 346 Q N -0.085 119.657 119.800 -0.096 0.000 2.124 346 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 346 Q C 2.017 178.033 176.000 0.028 0.000 0.977 346 Q CA 1.805 57.607 55.803 -0.001 0.000 0.850 346 Q CB -0.243 28.513 28.738 0.030 0.000 0.901 346 Q HN 0.491 nan 8.270 nan 0.000 0.429 347 I N -0.262 120.311 120.570 0.005 0.000 2.194 347 I HA -0.253 3.917 4.170 0.001 0.000 0.246 347 I C 2.135 178.264 176.117 0.020 0.000 1.093 347 I CA 1.073 62.379 61.300 0.010 0.000 1.355 347 I CB -1.260 36.738 38.000 -0.005 0.000 1.046 347 I HN 0.125 nan 8.210 nan 0.000 0.413 348 V N 0.859 120.780 119.914 0.013 0.000 2.453 348 V HA -0.212 3.908 4.120 0.001 0.000 0.247 348 V C 2.472 178.662 176.094 0.160 0.000 1.048 348 V CA 1.258 63.583 62.300 0.042 0.000 1.049 348 V CB -0.180 31.650 31.823 0.012 0.000 0.672 348 V HN 0.251 nan 8.190 nan 0.000 0.457 349 I N 0.209 120.905 120.570 0.211 0.000 2.099 349 I HA -0.268 3.903 4.170 0.001 0.000 0.239 349 I C 2.352 178.675 176.117 0.343 0.000 1.066 349 I CA 1.959 63.482 61.300 0.370 0.000 1.324 349 I CB -0.489 37.604 38.000 0.156 0.000 1.037 349 I HN 0.337 nan 8.210 nan 0.000 0.401 350 D N 0.894 121.410 120.400 0.194 0.000 2.092 350 D HA -0.155 4.485 4.640 0.001 0.000 0.193 350 D C 2.130 178.513 176.300 0.137 0.000 0.994 350 D CA 1.694 55.784 54.000 0.150 0.000 0.828 350 D CB -0.869 39.988 40.800 0.095 0.000 0.963 350 D HN 0.420 nan 8.370 nan 0.000 0.450 351 G N 0.558 109.407 108.800 0.082 0.000 2.442 351 G HA2 -0.209 3.751 3.960 0.001 0.000 0.219 351 G HA3 -0.209 3.751 3.960 0.001 0.000 0.219 351 G C 1.846 176.789 174.900 0.071 0.000 1.141 351 G CA 0.830 45.954 45.100 0.039 0.000 0.763 351 G HN 0.250 nan 8.290 nan 0.000 0.554 352 V N 1.131 121.063 119.914 0.030 0.000 2.379 352 V HA -0.151 3.970 4.120 0.001 0.000 0.245 352 V C 2.678 178.744 176.094 -0.045 0.000 1.044 352 V CA 1.688 63.924 62.300 -0.106 0.000 1.036 352 V CB -0.424 31.109 31.823 -0.484 0.000 0.664 352 V HN 0.287 nan 8.190 nan 0.000 0.453 353 N N -0.387 118.379 118.700 0.110 0.000 2.069 353 N HA -0.223 4.517 4.740 0.001 0.000 0.191 353 N C 1.781 177.344 175.510 0.088 0.000 1.031 353 N CA 1.929 55.071 53.050 0.154 0.000 0.852 353 N CB -0.521 38.100 38.487 0.225 0.000 1.018 353 N HN 0.609 nan 8.380 nan 0.000 0.423 354 Y N 1.191 121.488 120.300 -0.004 0.000 2.128 354 Y HA -0.185 4.366 4.550 0.001 0.000 0.284 354 Y C 2.160 178.038 175.900 -0.036 0.000 1.154 354 Y CA 1.224 59.312 58.100 -0.021 0.000 1.149 354 Y CB -0.576 37.881 38.460 -0.006 0.000 0.976 354 Y HN -0.041 nan 8.280 nan 0.000 0.505 355 L N -0.752 120.633 121.223 0.269 0.000 2.043 355 L HA -0.235 4.105 4.340 0.001 0.000 0.212 355 L C 2.555 179.400 176.870 -0.043 0.000 1.075 355 L CA 1.486 56.425 54.840 0.163 0.000 0.752 355 L CB -1.200 40.950 42.059 0.151 0.000 0.891 355 L HN 0.193 nan 8.230 nan 0.000 0.432 356 V N -0.612 119.232 119.914 -0.117 0.000 2.358 356 V HA -0.314 3.806 4.120 0.001 0.000 0.246 356 V C 2.254 178.110 176.094 -0.396 0.000 1.047 356 V CA 1.933 64.051 62.300 -0.304 0.000 1.035 356 V CB -0.445 31.233 31.823 -0.242 0.000 0.658 356 V HN 0.564 nan 8.190 nan 0.000 0.452 357 D N -1.111 119.123 120.400 -0.277 0.000 2.123 357 D HA -0.212 4.428 4.640 0.001 0.000 0.196 357 D C 2.105 178.225 176.300 -0.301 0.000 0.992 357 D CA 1.917 55.745 54.000 -0.287 0.000 0.833 357 D CB -0.208 40.424 40.800 -0.280 0.000 0.954 357 D HN 0.462 nan 8.370 nan 0.000 0.455 358 C N 0.164 119.279 119.300 -0.309 0.000 2.435 358 C HA -0.023 4.438 4.460 0.001 0.000 0.279 358 C C 2.442 177.322 174.990 -0.183 0.000 1.321 358 C CA 0.838 59.715 59.018 -0.235 0.000 1.752 358 C CB -0.977 26.676 27.740 -0.145 0.000 1.959 358 C HN 0.483 nan 8.230 nan 0.000 0.500 359 E N 1.484 121.551 120.200 -0.221 0.000 2.051 359 E HA -0.170 4.180 4.350 0.001 0.000 0.192 359 E C 2.055 178.550 176.600 -0.176 0.000 0.991 359 E CA 1.590 57.868 56.400 -0.204 0.000 0.799 359 E CB -0.215 29.332 29.700 -0.255 0.000 0.748 359 E HN 0.501 nan 8.360 nan 0.000 0.449 360 K N 0.089 120.329 120.400 -0.267 0.000 2.009 360 K HA -0.192 4.129 4.320 0.001 0.000 0.210 360 K C 2.239 178.781 176.600 -0.097 0.000 1.049 360 K CA 1.640 57.833 56.287 -0.157 0.000 0.929 360 K CB -0.173 32.211 32.500 -0.193 0.000 0.714 360 K HN -0.078 nan 8.250 nan 0.000 0.440 361 K N 1.152 121.478 120.400 -0.124 0.000 2.034 361 K HA -0.113 4.208 4.320 0.001 0.000 0.214 361 K C 1.863 178.422 176.600 -0.068 0.000 1.051 361 K CA 1.399 57.629 56.287 -0.095 0.000 0.931 361 K CB -0.351 32.079 32.500 -0.116 0.000 0.715 361 K HN 0.079 nan 8.250 nan 0.000 0.446 362 L N 0.446 121.626 121.223 -0.073 0.000 2.362 362 L HA -0.156 4.184 4.340 0.001 0.000 0.219 362 L C 1.931 178.778 176.870 -0.039 0.000 1.134 362 L CA 1.061 55.868 54.840 -0.054 0.000 0.807 362 L CB -0.336 41.685 42.059 -0.064 0.000 0.927 362 L HN 0.346 nan 8.230 nan 0.000 0.447 363 E N 0.147 120.328 120.200 -0.032 0.000 2.047 363 E HA -0.142 4.209 4.350 0.001 0.000 0.191 363 E C 1.098 177.691 176.600 -0.012 0.000 0.987 363 E CA 0.740 57.134 56.400 -0.010 0.000 0.799 363 E CB 0.167 29.879 29.700 0.020 0.000 0.752 363 E HN 0.224 nan 8.360 nan 0.000 0.449 364 K N 0.259 120.649 120.400 -0.017 0.000 2.627 364 K HA 0.142 4.462 4.320 0.001 0.000 0.212 364 K C 0.985 177.574 176.600 -0.019 0.000 1.041 364 K CA 0.665 56.943 56.287 -0.016 0.000 1.205 364 K CB 0.377 32.867 32.500 -0.017 0.000 0.936 364 K HN 0.304 nan 8.250 nan 0.000 0.489 365 G N 2.024 110.811 108.800 -0.021 0.000 4.148 365 G HA2 -0.420 3.541 3.960 0.001 0.000 0.221 365 G HA3 -0.420 3.541 3.960 0.001 0.000 0.221 365 G C 0.111 174.998 174.900 -0.023 0.000 1.373 365 G CA 0.442 45.530 45.100 -0.020 0.000 0.940 365 G HN 0.576 nan 8.290 nan 0.000 0.610 366 Q N 1.774 121.559 119.800 -0.024 0.000 2.431 366 Q HA 0.256 4.596 4.340 0.001 0.000 0.349 366 Q C -0.607 175.373 176.000 -0.032 0.000 1.119 366 Q CA 1.036 56.823 55.803 -0.027 0.000 1.065 366 Q CB 0.249 28.970 28.738 -0.030 0.000 1.149 366 Q HN 0.498 nan 8.270 nan 0.000 0.403 367 D N 1.682 122.067 120.400 -0.026 0.000 2.253 367 D HA 0.299 4.939 4.640 0.001 0.000 0.249 367 D C 0.345 176.628 176.300 -0.029 0.000 1.049 367 D CA -0.577 53.409 54.000 -0.023 0.000 0.929 367 D CB 0.809 41.602 40.800 -0.011 0.000 1.176 367 D HN 0.552 nan 8.370 nan 0.000 0.437 368 I N -1.315 119.240 120.570 -0.025 0.000 3.653 368 I HA 0.500 4.670 4.170 0.001 0.000 0.268 368 I C -0.147 175.983 176.117 0.021 0.000 1.287 368 I CA -0.442 60.844 61.300 -0.024 0.000 0.839 368 I CB 0.528 38.516 38.000 -0.020 0.000 1.644 368 I HN 0.423 nan 8.210 nan 0.000 0.767 369 K N 0.230 120.672 120.400 0.070 0.000 2.507 369 K HA 0.583 4.903 4.320 0.001 0.000 0.284 369 K C -1.854 174.851 176.600 0.174 0.000 1.038 369 K CA -0.813 55.535 56.287 0.102 0.000 0.903 369 K CB 1.636 34.187 32.500 0.085 0.000 1.531 369 K HN 0.379 nan 8.250 nan 0.000 0.430 370 V N 2.822 122.805 119.914 0.116 0.000 2.347 370 V HA 0.310 4.431 4.120 0.001 0.000 0.280 370 V C -2.005 174.110 176.094 0.036 0.000 1.021 370 V CA -1.481 60.866 62.300 0.078 0.000 0.847 370 V CB 0.913 32.758 31.823 0.037 0.000 0.990 370 V HN 0.709 nan 8.190 nan 0.000 0.444 371 P HA 0.275 nan 4.420 nan 0.000 0.272 371 P C -2.714 174.536 177.300 -0.084 0.000 1.223 371 P CA -1.545 61.497 63.100 -0.097 0.000 0.784 371 P CB 0.192 31.661 31.700 -0.385 0.000 0.923 372 P HA 0.180 nan 4.420 nan 0.000 0.276 372 P C -2.308 174.956 177.300 -0.061 0.000 1.235 372 P CA -1.450 61.624 63.100 -0.043 0.000 0.772 372 P CB -0.594 31.093 31.700 -0.022 0.000 0.871 373 P HA 0.100 nan 4.420 nan 0.000 0.271 373 P C 0.010 177.275 177.300 -0.058 0.000 1.216 373 P CA -0.198 62.861 63.100 -0.067 0.000 0.776 373 P CB 0.549 32.213 31.700 -0.060 0.000 0.881 374 L N 4.967 126.154 121.223 -0.061 0.000 2.461 374 L HA 0.186 4.527 4.340 0.001 0.000 0.272 374 L C -1.454 175.389 176.870 -0.045 0.000 1.197 374 L CA -1.309 53.505 54.840 -0.044 0.000 0.836 374 L CB -0.731 41.306 42.059 -0.038 0.000 1.105 374 L HN 0.369 nan 8.230 nan 0.000 0.477 375 P HA 0.013 nan 4.420 nan 0.000 0.267 375 P C -0.251 177.013 177.300 -0.060 0.000 1.200 375 P CA -0.259 62.811 63.100 -0.049 0.000 0.772 375 P CB 0.347 32.041 31.700 -0.009 0.000 0.855 376 Q N 0.540 120.238 119.800 -0.170 0.000 2.369 376 Q HA 0.090 4.431 4.340 0.001 0.000 0.206 376 Q C 0.160 176.155 176.000 -0.008 0.000 0.963 376 Q CA 1.342 57.027 55.803 -0.196 0.000 0.894 376 Q CB -0.442 28.053 28.738 -0.405 0.000 0.965 376 Q HN 0.317 nan 8.270 nan 0.000 0.475 377 F N -0.479 119.509 119.950 0.064 0.000 2.585 377 F HA 0.792 5.319 4.527 0.001 0.000 0.350 377 F C 1.140 176.975 175.800 0.058 0.000 1.074 377 F CA -1.826 56.223 58.000 0.082 0.000 1.032 377 F CB 0.604 39.669 39.000 0.108 0.000 1.330 377 F HN -0.004 nan 8.300 nan 0.000 0.495 378 G N 0.017 108.989 108.800 0.286 0.000 2.857 378 G HA2 0.521 4.481 3.960 0.001 0.000 0.217 378 G HA3 0.521 4.481 3.960 0.001 0.000 0.217 378 G C -0.296 174.671 174.900 0.112 0.000 1.357 378 G CA -0.501 44.687 45.100 0.146 0.000 1.033 378 G HN 0.248 nan 8.290 nan 0.000 0.571 379 R N -0.417 120.111 120.500 0.047 0.000 2.517 379 R HA 0.523 4.863 4.340 0.001 0.000 0.250 379 R C 0.225 176.483 176.300 -0.071 0.000 1.213 379 R CA -0.457 55.643 56.100 0.001 0.000 1.146 379 R CB -0.069 30.216 30.300 -0.025 0.000 1.279 379 R HN 0.747 nan 8.270 nan 0.000 0.597 380 K N 0.000 120.321 120.400 -0.132 0.000 2.780 380 K HA 0.000 4.320 4.320 0.001 0.000 0.191 380 K CA 0.000 56.119 56.287 -0.280 0.000 0.838 380 K CB 0.000 31.996 32.500 -0.840 0.000 1.064 380 K HN 0.000 nan 8.250 nan 0.000 0.543