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_C 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 0.000 174.747 174.700 0.078 0.000 1.109 1 T CA 0.000 62.138 62.100 0.063 0.000 1.349 1 T CB 0.000 68.911 68.868 0.071 0.000 0.612 2 V N 2.075 122.038 119.914 0.083 0.000 2.248 2 V HA 0.607 4.728 4.120 0.001 0.000 0.309 2 V C -0.111 176.030 176.094 0.079 0.000 1.722 2 V CA 0.334 62.671 62.300 0.061 0.000 1.693 2 V CB -1.965 29.876 31.823 0.030 0.000 1.470 2 V HN 0.884 nan 8.190 nan 0.000 0.518 3 H N 0.319 119.401 119.070 0.019 0.000 3.114 3 H HA 0.533 5.090 4.556 0.001 0.000 0.325 3 H C -0.948 174.390 175.328 0.018 0.000 1.206 3 H CA -0.467 55.591 56.048 0.017 0.000 1.316 3 H CB 1.796 31.564 29.762 0.010 0.000 1.981 3 H HN 0.719 nan 8.280 nan 0.000 0.527 4 E N 2.223 122.493 120.200 0.118 0.000 2.312 4 E HA 0.277 4.628 4.350 0.001 0.000 0.267 4 E C -0.385 176.272 176.600 0.095 0.000 0.894 4 E CA -1.220 55.231 56.400 0.084 0.000 0.773 4 E CB 2.415 32.135 29.700 0.032 0.000 1.241 4 E HN 0.314 nan 8.360 nan 0.000 0.432 5 K N 1.291 121.731 120.400 0.067 0.000 2.546 5 K HA 0.016 4.337 4.320 0.001 0.000 0.198 5 K C 1.320 177.953 176.600 0.054 0.000 1.028 5 K CA 0.058 56.378 56.287 0.055 0.000 1.150 5 K CB 0.006 32.528 32.500 0.037 0.000 0.876 5 K HN 0.448 nan 8.250 nan 0.000 0.508 6 R N 1.136 121.667 120.500 0.053 0.000 2.293 6 R HA -0.062 4.278 4.340 0.001 0.000 0.219 6 R C 0.645 176.990 176.300 0.075 0.000 1.091 6 R CA 0.739 56.873 56.100 0.057 0.000 1.004 6 R CB 0.022 30.336 30.300 0.024 0.000 0.865 6 R HN -0.073 nan 8.270 nan 0.000 0.469 7 K N 1.696 122.140 120.400 0.073 0.000 2.024 7 K HA -0.109 4.212 4.320 0.001 0.000 0.210 7 K C 0.276 176.912 176.600 0.060 0.000 1.181 7 K CA 0.281 56.613 56.287 0.075 0.000 1.234 7 K CB -0.212 32.333 32.500 0.074 0.000 1.179 7 K HN 0.354 nan 8.250 nan 0.000 0.230 8 L N 2.152 123.432 121.223 0.096 0.000 2.588 8 L HA 0.269 4.610 4.340 0.001 0.000 0.194 8 L C -0.162 176.695 176.870 -0.021 0.000 1.070 8 L CA 0.223 55.088 54.840 0.042 0.000 0.852 8 L CB 0.348 42.482 42.059 0.125 0.000 1.199 8 L HN 0.202 nan 8.230 nan 0.000 0.486 9 F N 0.716 120.680 119.950 0.023 0.000 2.509 9 F HA 0.474 5.001 4.527 0.001 0.000 0.334 9 F C -1.983 173.835 175.800 0.032 0.000 1.060 9 F CA -2.635 55.380 58.000 0.026 0.000 0.997 9 F CB -0.178 38.839 39.000 0.029 0.000 1.271 9 F HN -0.092 nan 8.300 nan 0.000 0.488 10 P HA 0.073 nan 4.420 nan 0.000 0.267 10 P C -2.019 175.370 177.300 0.148 0.000 1.209 10 P CA -1.028 62.159 63.100 0.145 0.000 0.763 10 P CB 0.108 31.874 31.700 0.110 0.000 0.816 11 P HA -0.240 nan 4.420 nan 0.000 0.218 11 P C 1.203 178.644 177.300 0.235 0.000 1.150 11 P CA 1.624 64.806 63.100 0.138 0.000 0.841 11 P CB -0.170 31.558 31.700 0.046 0.000 0.784 12 S N -0.033 115.765 115.700 0.163 0.000 2.399 12 S HA -0.086 4.385 4.470 0.001 0.000 0.231 12 S C 2.129 176.791 174.600 0.104 0.000 1.022 12 S CA 1.203 59.480 58.200 0.129 0.000 0.983 12 S CB -0.897 62.320 63.200 0.027 0.000 0.803 12 S HN 0.245 nan 8.310 nan 0.000 0.480 13 A N 0.960 123.830 122.820 0.085 0.000 2.131 13 A HA -0.117 4.203 4.320 0.001 0.000 0.220 13 A C 1.501 179.067 177.584 -0.030 0.000 1.158 13 A CA 1.299 53.344 52.037 0.014 0.000 0.665 13 A CB -0.228 18.781 19.000 0.015 0.000 0.795 13 A HN 0.296 nan 8.150 nan 0.000 0.460 14 D N -2.401 118.046 120.400 0.078 0.000 2.363 14 D HA 0.123 4.763 4.640 0.001 0.000 0.214 14 D C -0.484 175.810 176.300 -0.010 0.000 1.093 14 D CA -0.195 53.848 54.000 0.072 0.000 0.837 14 D CB -0.067 40.855 40.800 0.204 0.000 0.948 14 D HN 0.466 nan 8.370 nan 0.000 0.507 15 Y N 3.158 123.324 120.300 -0.223 0.000 2.442 15 Y HA 0.174 4.725 4.550 0.001 0.000 0.330 15 Y C -1.778 173.851 175.900 -0.452 0.000 1.129 15 Y CA -1.714 56.060 58.100 -0.545 0.000 1.365 15 Y CB 0.478 38.750 38.460 -0.314 0.000 1.233 15 Y HN -0.045 nan 8.280 nan 0.000 0.529 16 P HA 0.030 nan 4.420 nan 0.000 0.274 16 P C -1.128 175.880 177.300 -0.486 0.000 1.231 16 P CA -0.283 62.434 63.100 -0.637 0.000 0.790 16 P CB 0.839 32.114 31.700 -0.710 0.000 0.951 17 D N 2.057 122.272 120.400 -0.308 0.000 2.453 17 D HA 0.115 4.756 4.640 0.001 0.000 0.223 17 D C 0.280 176.399 176.300 -0.301 0.000 1.183 17 D CA -0.107 53.774 54.000 -0.198 0.000 0.933 17 D CB -0.528 40.207 40.800 -0.108 0.000 1.038 17 D HN 0.223 nan 8.370 nan 0.000 0.513 18 L N 3.683 124.708 121.223 -0.331 0.000 2.848 18 L HA 0.285 4.626 4.340 0.001 0.000 0.240 18 L C 2.135 178.956 176.870 -0.080 0.000 1.232 18 L CA -0.313 54.257 54.840 -0.451 0.000 1.031 18 L CB 0.088 41.877 42.059 -0.450 0.000 1.338 18 L HN 0.206 nan 8.230 nan 0.000 0.509 19 R N 0.696 121.196 120.500 -0.001 0.000 2.096 19 R HA -0.103 4.237 4.340 0.001 0.000 0.235 19 R C 1.143 177.486 176.300 0.073 0.000 1.127 19 R CA 1.162 57.284 56.100 0.035 0.000 0.968 19 R CB 0.017 30.330 30.300 0.022 0.000 0.861 19 R HN 0.301 nan 8.270 nan 0.000 0.440 20 K N -0.065 120.419 120.400 0.139 0.000 2.493 20 K HA 0.104 4.425 4.320 0.001 0.000 0.207 20 K C -0.666 175.920 176.600 -0.023 0.000 1.033 20 K CA -0.113 56.206 56.287 0.053 0.000 1.161 20 K CB 0.514 33.016 32.500 0.004 0.000 0.873 20 K HN 0.134 nan 8.250 nan 0.000 0.491 21 H N 1.211 120.225 119.070 -0.094 0.000 2.467 21 H HA 0.232 4.789 4.556 0.001 0.000 0.331 21 H C -0.151 175.110 175.328 -0.112 0.000 1.120 21 H CA -0.701 55.273 56.048 -0.123 0.000 1.270 21 H CB 0.811 30.495 29.762 -0.131 0.000 1.466 21 H HN 0.142 nan 8.280 nan 0.000 0.504 22 N N 2.525 121.169 118.700 -0.093 0.000 2.762 22 N HA 0.159 4.900 4.740 0.001 0.000 0.252 22 N C -1.379 174.064 175.510 -0.112 0.000 1.269 22 N CA -0.753 52.245 53.050 -0.087 0.000 0.799 22 N CB 0.797 39.217 38.487 -0.112 0.000 1.173 22 N HN 0.580 nan 8.380 nan 0.000 0.516 23 N N -1.033 117.629 118.700 -0.062 0.000 2.357 23 N HA 0.309 5.049 4.740 0.001 0.000 0.284 23 N C 0.307 175.788 175.510 -0.047 0.000 1.236 23 N CA -0.751 52.259 53.050 -0.066 0.000 0.774 23 N CB 0.819 39.268 38.487 -0.063 0.000 1.534 23 N HN 0.050 nan 8.380 nan 0.000 0.478 24 C N -0.406 118.868 119.300 -0.043 0.000 2.410 24 C HA -0.079 4.381 4.460 0.001 0.000 0.281 24 C C 2.480 177.447 174.990 -0.039 0.000 1.318 24 C CA 0.583 59.583 59.018 -0.030 0.000 1.776 24 C CB -1.107 26.623 27.740 -0.017 0.000 1.942 24 C HN 0.746 nan 8.230 nan 0.000 0.508 25 M N 1.576 121.140 119.600 -0.061 0.000 2.059 25 M HA -0.100 4.381 4.480 0.001 0.000 0.259 25 M C 2.462 178.702 176.300 -0.099 0.000 1.072 25 M CA 2.508 57.749 55.300 -0.098 0.000 1.117 25 M CB -1.226 31.298 32.600 -0.128 0.000 1.320 25 M HN 0.314 nan 8.290 nan 0.000 0.408 26 A N -0.196 122.568 122.820 -0.093 0.000 1.940 26 A HA -0.223 4.098 4.320 0.001 0.000 0.219 26 A C 2.060 179.609 177.584 -0.058 0.000 1.176 26 A CA 2.022 53.997 52.037 -0.103 0.000 0.631 26 A CB -0.942 18.027 19.000 -0.052 0.000 0.814 26 A HN 0.734 nan 8.150 nan 0.000 0.446 27 E N -1.416 118.763 120.200 -0.036 0.000 2.208 27 E HA -0.137 4.214 4.350 0.001 0.000 0.193 27 E C 1.347 177.943 176.600 -0.008 0.000 0.988 27 E CA 1.152 57.542 56.400 -0.016 0.000 0.828 27 E CB -0.083 29.609 29.700 -0.013 0.000 0.763 27 E HN 0.631 nan 8.360 nan 0.000 0.478 28 C N -0.020 119.271 119.300 -0.015 0.000 3.019 28 C HA 0.272 4.733 4.460 0.001 0.000 0.295 28 C C 0.629 175.623 174.990 0.007 0.000 1.256 28 C CA -0.791 58.227 59.018 0.001 0.000 1.706 28 C CB -0.312 27.430 27.740 0.004 0.000 2.153 28 C HN 0.275 nan 8.230 nan 0.000 0.618 29 L N 2.577 123.794 121.223 -0.011 0.000 2.439 29 L HA 0.420 4.761 4.340 0.001 0.000 0.269 29 L C 0.478 177.410 176.870 0.104 0.000 1.179 29 L CA 1.388 56.239 54.840 0.019 0.000 0.828 29 L CB 0.781 42.797 42.059 -0.072 0.000 1.106 29 L HN 0.389 nan 8.230 nan 0.000 0.467 30 T N 1.121 115.778 114.554 0.171 0.000 2.916 30 T HA 0.485 4.836 4.350 0.001 0.000 0.305 30 T C -2.160 172.662 174.700 0.204 0.000 1.119 30 T CA -1.604 60.597 62.100 0.168 0.000 1.008 30 T CB 1.580 70.495 68.868 0.078 0.000 1.129 30 T HN 0.363 nan 8.240 nan 0.000 0.480 31 P HA -0.197 nan 4.420 nan 0.000 0.218 31 P C 1.622 178.927 177.300 0.008 0.000 1.154 31 P CA 2.068 65.012 63.100 -0.259 0.000 0.872 31 P CB -0.141 31.330 31.700 -0.382 0.000 0.790 32 A N -1.283 121.550 122.820 0.022 0.000 1.897 32 A HA -0.140 4.181 4.320 0.001 0.000 0.215 32 A C 2.218 179.845 177.584 0.071 0.000 1.181 32 A CA 1.295 53.354 52.037 0.038 0.000 0.620 32 A CB -1.451 17.562 19.000 0.022 0.000 0.821 32 A HN 0.108 nan 8.150 nan 0.000 0.443 33 I N -2.012 118.618 120.570 0.099 0.000 2.226 33 I HA -0.254 3.917 4.170 0.001 0.000 0.245 33 I C 2.458 178.639 176.117 0.106 0.000 1.100 33 I CA 1.610 62.967 61.300 0.096 0.000 1.374 33 I CB -0.361 37.699 38.000 0.099 0.000 1.057 33 I HN 0.503 nan 8.210 nan 0.000 0.413 34 Y N 1.607 121.956 120.300 0.082 0.000 2.145 34 Y HA -0.288 4.263 4.550 0.001 0.000 0.286 34 Y C 2.534 178.469 175.900 0.058 0.000 1.145 34 Y CA 1.461 59.611 58.100 0.084 0.000 1.148 34 Y CB -0.480 38.129 38.460 0.249 0.000 0.981 34 Y HN 0.124 nan 8.280 nan 0.000 0.507 35 A N 0.045 122.904 122.820 0.065 0.000 1.933 35 A HA -0.229 4.092 4.320 0.001 0.000 0.218 35 A C 2.294 179.847 177.584 -0.053 0.000 1.175 35 A CA 1.945 53.978 52.037 -0.007 0.000 0.628 35 A CB -0.751 18.277 19.000 0.047 0.000 0.814 35 A HN 0.515 nan 8.150 nan 0.000 0.444 36 K N -0.589 119.799 120.400 -0.021 0.000 2.097 36 K HA 0.022 4.343 4.320 0.001 0.000 0.205 36 K C 1.472 178.053 176.600 -0.031 0.000 1.050 36 K CA 1.277 57.561 56.287 -0.005 0.000 0.938 36 K CB -0.175 32.339 32.500 0.023 0.000 0.718 36 K HN 0.487 nan 8.250 nan 0.000 0.442 37 L N -0.340 120.836 121.223 -0.078 0.000 2.556 37 L HA 0.161 4.502 4.340 0.001 0.000 0.226 37 L C 2.338 179.118 176.870 -0.151 0.000 1.089 37 L CA -0.119 54.695 54.840 -0.043 0.000 0.864 37 L CB -0.109 41.969 42.059 0.031 0.000 1.067 37 L HN 0.128 nan 8.230 nan 0.000 0.477 38 R N 1.156 121.453 120.500 -0.338 0.000 2.112 38 R HA -0.198 4.143 4.340 0.001 0.000 0.242 38 R C 0.772 176.939 176.300 -0.222 0.000 1.137 38 R CA 2.162 58.012 56.100 -0.417 0.000 0.944 38 R CB -0.044 29.959 30.300 -0.494 0.000 0.857 38 R HN 0.317 nan 8.270 nan 0.000 0.435 39 D N 0.464 120.744 120.400 -0.200 0.000 2.395 39 D HA 0.029 4.670 4.640 0.001 0.000 0.226 39 D C -0.422 175.633 176.300 -0.408 0.000 1.146 39 D CA 0.200 54.060 54.000 -0.233 0.000 0.830 39 D CB 0.390 41.086 40.800 -0.174 0.000 0.958 39 D HN 0.083 nan 8.370 nan 0.000 0.501 40 K N 1.284 121.549 120.400 -0.224 0.000 2.258 40 K HA 0.388 4.708 4.320 0.001 0.000 0.284 40 K C 0.330 176.950 176.600 0.033 0.000 1.051 40 K CA -0.317 55.877 56.287 -0.154 0.000 0.923 40 K CB 2.054 34.530 32.500 -0.040 0.000 1.046 40 K HN 0.053 nan 8.250 nan 0.000 0.474 41 L N 1.740 122.950 121.223 -0.022 0.000 2.334 41 L HA 0.373 4.714 4.340 0.001 0.000 0.272 41 L C 0.910 177.766 176.870 -0.023 0.000 1.020 41 L CA -0.966 53.906 54.840 0.053 0.000 0.812 41 L CB 1.699 43.785 42.059 0.046 0.000 1.264 41 L HN 0.655 nan 8.230 nan 0.000 0.439 42 T N -2.049 112.523 114.554 0.031 0.000 2.868 42 T HA 0.185 4.536 4.350 0.001 0.000 0.292 42 T C -1.898 172.817 174.700 0.025 0.000 1.028 42 T CA -1.562 60.526 62.100 -0.020 0.000 1.059 42 T CB 0.893 69.798 68.868 0.062 0.000 0.991 42 T HN 0.351 nan 8.240 nan 0.000 0.531 43 P HA -0.183 nan 4.420 nan 0.000 0.219 43 P C 1.143 178.471 177.300 0.047 0.000 1.153 43 P CA 1.353 64.466 63.100 0.023 0.000 0.865 43 P CB -0.009 31.700 31.700 0.016 0.000 0.788 44 N N -2.881 115.861 118.700 0.069 0.000 2.299 44 N HA 0.099 4.840 4.740 0.001 0.000 0.187 44 N C 1.087 176.665 175.510 0.113 0.000 1.099 44 N CA 1.099 54.200 53.050 0.085 0.000 0.867 44 N CB 0.593 39.133 38.487 0.088 0.000 0.974 44 N HN 0.177 nan 8.380 nan 0.000 0.477 45 G N 0.688 109.566 108.800 0.130 0.000 2.138 45 G HA2 -0.252 3.709 3.960 0.001 0.000 0.193 45 G HA3 -0.252 3.709 3.960 0.001 0.000 0.193 45 G C -0.412 174.602 174.900 0.190 0.000 0.998 45 G CA -0.528 44.652 45.100 0.132 0.000 0.668 45 G HN 0.294 nan 8.290 nan 0.000 0.516 46 Y N 2.677 123.044 120.300 0.112 0.000 2.411 46 Y HA 0.477 5.028 4.550 0.001 0.000 0.333 46 Y C 1.032 177.080 175.900 0.246 0.000 1.186 46 Y CA -0.044 58.147 58.100 0.152 0.000 1.381 46 Y CB 1.010 39.577 38.460 0.180 0.000 1.273 46 Y HN 0.500 nan 8.280 nan 0.000 0.546 47 S N 4.586 120.110 115.700 -0.294 0.000 2.568 47 S HA 0.291 4.761 4.470 0.001 0.000 0.302 47 S C 0.498 174.768 174.600 -0.551 0.000 1.082 47 S CA -0.939 57.139 58.200 -0.202 0.000 1.009 47 S CB 1.670 64.740 63.200 -0.216 0.000 1.069 47 S HN 0.755 nan 8.310 nan 0.000 0.500 48 L N 0.903 121.686 121.223 -0.734 0.000 2.079 48 L HA -0.094 4.247 4.340 0.001 0.000 0.210 48 L C 1.706 178.275 176.870 -0.501 0.000 1.081 48 L CA 2.058 56.326 54.840 -0.953 0.000 0.752 48 L CB -0.837 40.782 42.059 -0.734 0.000 0.896 48 L HN 0.814 nan 8.230 nan 0.000 0.433 49 D N -0.774 119.425 120.400 -0.335 0.000 2.178 49 D HA -0.205 4.436 4.640 0.001 0.000 0.201 49 D C 2.066 178.219 176.300 -0.245 0.000 0.980 49 D CA 1.489 55.370 54.000 -0.199 0.000 0.842 49 D CB 0.059 40.784 40.800 -0.125 0.000 0.948 49 D HN 0.630 nan 8.370 nan 0.000 0.472 50 Q N -0.164 119.409 119.800 -0.379 0.000 2.137 50 Q HA -0.063 4.278 4.340 0.001 0.000 0.198 50 Q C 2.568 178.441 176.000 -0.212 0.000 0.960 50 Q CA 0.635 56.209 55.803 -0.381 0.000 0.847 50 Q CB -0.018 28.234 28.738 -0.811 0.000 0.915 50 Q HN 0.287 nan 8.270 nan 0.000 0.448 51 C N 1.307 120.461 119.300 -0.243 0.000 2.388 51 C HA -0.163 4.297 4.460 0.001 0.000 0.277 51 C C 2.493 177.407 174.990 -0.127 0.000 1.210 51 C CA 1.056 60.039 59.018 -0.058 0.000 1.743 51 C CB -0.998 26.602 27.740 -0.234 0.000 2.047 51 C HN 0.643 nan 8.230 nan 0.000 0.458 52 I N -0.250 120.197 120.570 -0.206 0.000 3.684 52 I HA 0.036 4.207 4.170 0.001 0.000 0.304 52 I C 2.140 178.171 176.117 -0.143 0.000 1.278 52 I CA 0.737 61.922 61.300 -0.191 0.000 1.272 52 I CB -0.607 37.260 38.000 -0.222 0.000 1.029 52 I HN 0.234 nan 8.210 nan 0.000 0.458 53 Q N 1.732 121.465 119.800 -0.112 0.000 2.020 53 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 53 Q C 2.362 178.324 176.000 -0.064 0.000 0.982 53 Q CA 3.049 58.798 55.803 -0.091 0.000 0.838 53 Q CB -0.700 27.998 28.738 -0.067 0.000 0.899 53 Q HN 0.525 nan 8.270 nan 0.000 0.423 54 T N -1.279 113.252 114.554 -0.038 0.000 2.778 54 T HA -0.143 4.208 4.350 0.001 0.000 0.269 54 T C 1.542 176.223 174.700 -0.032 0.000 1.050 54 T CA 1.626 63.711 62.100 -0.025 0.000 1.137 54 T CB -0.674 68.190 68.868 -0.007 0.000 0.860 54 T HN 0.533 nan 8.240 nan 0.000 0.468 55 G N -0.197 108.575 108.800 -0.048 0.000 2.484 55 G HA2 -0.019 3.942 3.960 0.001 0.000 0.218 55 G HA3 -0.019 3.942 3.960 0.001 0.000 0.218 55 G C 1.594 176.496 174.900 0.004 0.000 1.130 55 G CA 0.754 45.832 45.100 -0.036 0.000 0.784 55 G HN 0.511 nan 8.290 nan 0.000 0.543 56 V N 0.647 120.524 119.914 -0.063 0.000 2.535 56 V HA -0.048 4.072 4.120 0.001 0.000 0.246 56 V C 2.179 178.321 176.094 0.080 0.000 1.045 56 V CA 1.524 63.765 62.300 -0.100 0.000 1.058 56 V CB -0.051 31.655 31.823 -0.194 0.000 0.689 56 V HN 0.318 nan 8.190 nan 0.000 0.461 57 D N 0.242 120.652 120.400 0.016 0.000 2.277 57 D HA -0.011 4.630 4.640 0.001 0.000 0.208 57 D C 0.262 176.552 176.300 -0.016 0.000 0.962 57 D CA 0.645 54.648 54.000 0.006 0.000 0.865 57 D CB 0.135 40.923 40.800 -0.021 0.000 0.939 57 D HN 0.379 nan 8.370 nan 0.000 0.510 58 N N 0.714 119.397 118.700 -0.029 0.000 2.623 58 N HA 0.170 4.911 4.740 0.001 0.000 0.256 58 N C -2.135 173.246 175.510 -0.214 0.000 1.045 58 N CA -1.188 51.792 53.050 -0.115 0.000 0.863 58 N CB 2.235 40.670 38.487 -0.086 0.000 1.182 58 N HN -0.123 nan 8.380 nan 0.000 0.523 59 P HA 0.028 nan 4.420 nan 0.000 0.229 59 P C 0.817 177.832 177.300 -0.475 0.000 1.160 59 P CA 0.730 63.389 63.100 -0.736 0.000 0.777 59 P CB 0.392 31.505 31.700 -0.979 0.000 0.814 60 G N -0.644 107.884 108.800 -0.453 0.000 2.698 60 G HA2 -0.196 3.764 3.960 0.001 0.000 0.233 60 G HA3 -0.196 3.764 3.960 0.001 0.000 0.233 60 G C -0.968 173.538 174.900 -0.656 0.000 1.352 60 G CA -0.511 44.338 45.100 -0.418 0.000 0.879 60 G HN 0.410 nan 8.290 nan 0.000 0.567 61 H N -0.427 118.367 119.070 -0.460 0.000 3.086 61 H HA 0.428 4.985 4.556 0.001 0.000 0.353 61 H C -2.204 172.311 175.328 -1.356 0.000 1.134 61 H CA -0.932 54.702 56.048 -0.691 0.000 1.248 61 H CB 2.971 32.410 29.762 -0.538 0.000 1.878 61 H HN 0.438 nan 8.280 nan 0.000 0.527 62 P HA 0.027 nan 4.420 nan 0.000 0.254 62 P C -0.450 176.803 177.300 -0.077 0.000 1.631 62 P CA 0.451 63.411 63.100 -0.234 0.000 0.861 62 P CB -0.629 31.086 31.700 0.026 0.000 1.663 63 F N -3.205 116.759 119.950 0.023 0.000 2.801 63 F HA 0.326 4.854 4.527 0.001 0.000 0.381 63 F C 0.265 176.065 175.800 -0.000 0.000 0.861 63 F CA -0.652 57.351 58.000 0.006 0.000 1.039 63 F CB -0.218 38.783 39.000 0.002 0.000 1.041 63 F HN -0.332 nan 8.300 nan 0.000 0.596 64 I N 3.726 124.227 120.570 -0.114 0.000 2.353 64 I HA 0.238 4.409 4.170 0.001 0.000 0.293 64 I C 0.029 176.097 176.117 -0.082 0.000 0.992 64 I CA -1.010 60.279 61.300 -0.018 0.000 1.268 64 I CB 1.359 39.350 38.000 -0.015 0.000 1.387 64 I HN 0.163 nan 8.210 nan 0.000 0.478 65 K N 5.114 125.494 120.400 -0.035 0.000 2.127 65 K HA 0.186 4.506 4.320 0.001 0.000 0.261 65 K C 0.104 176.674 176.600 -0.049 0.000 1.129 65 K CA -0.211 56.047 56.287 -0.048 0.000 0.993 65 K CB -0.125 32.351 32.500 -0.041 0.000 1.410 65 K HN 0.659 nan 8.250 nan 0.000 0.380 66 T N -1.929 112.586 114.554 -0.064 0.000 2.837 66 T HA 0.171 4.522 4.350 0.001 0.000 0.285 66 T C 1.417 176.093 174.700 -0.040 0.000 0.984 66 T CA -0.982 61.089 62.100 -0.049 0.000 1.049 66 T CB 1.617 70.446 68.868 -0.066 0.000 0.947 66 T HN 0.064 nan 8.240 nan 0.000 0.472 67 V N 2.502 122.407 119.914 -0.014 0.000 2.323 67 V HA 0.193 4.314 4.120 0.001 0.000 0.244 67 V C 2.401 178.483 176.094 -0.020 0.000 1.041 67 V CA 1.994 64.295 62.300 0.002 0.000 1.025 67 V CB -1.464 30.392 31.823 0.054 0.000 0.656 67 V HN 1.382 nan 8.190 nan 0.000 0.451 68 G N 0.052 108.837 108.800 -0.023 0.000 2.176 68 G HA2 -0.233 3.727 3.960 0.001 0.000 0.232 68 G HA3 -0.233 3.727 3.960 0.001 0.000 0.232 68 G C 0.074 174.934 174.900 -0.066 0.000 0.986 68 G CA 0.455 45.527 45.100 -0.046 0.000 0.643 68 G HN 0.670 nan 8.290 nan 0.000 0.522 69 M N -2.600 116.972 119.600 -0.047 0.000 3.213 69 M HA 0.894 5.375 4.480 0.001 0.000 0.278 69 M C -1.470 174.856 176.300 0.043 0.000 1.332 69 M CA -1.181 54.076 55.300 -0.072 0.000 0.810 69 M CB 2.266 34.718 32.600 -0.247 0.000 1.676 69 M HN 0.494 nan 8.290 nan 0.000 0.463 70 V N 0.102 120.075 119.914 0.099 0.000 3.225 70 V HA 0.815 4.936 4.120 0.001 0.000 0.293 70 V C -1.524 174.738 176.094 0.280 0.000 1.405 70 V CA -0.404 62.007 62.300 0.185 0.000 1.038 70 V CB 2.422 34.319 31.823 0.123 0.000 1.123 70 V HN 1.130 nan 8.190 nan 0.000 0.447 71 A N 1.770 124.668 122.820 0.130 0.000 2.288 71 A HA 0.716 5.037 4.320 0.001 0.000 0.320 71 A C 0.987 178.445 177.584 -0.209 0.000 1.217 71 A CA 0.248 52.251 52.037 -0.057 0.000 0.840 71 A CB 1.410 20.119 19.000 -0.484 0.000 1.179 71 A HN 1.333 nan 8.150 nan 0.000 0.504 72 G N 1.398 109.879 108.800 -0.531 0.000 2.408 72 G HA2 0.275 4.236 3.960 0.001 0.000 0.215 72 G HA3 0.275 4.236 3.960 0.001 0.000 0.215 72 G C 0.178 174.766 174.900 -0.519 0.000 1.156 72 G CA 1.168 45.568 45.100 -1.165 0.000 0.793 72 G HN 0.864 nan 8.290 nan 0.000 0.535 73 D N -2.789 117.437 120.400 -0.291 0.000 2.626 73 D HA 0.210 4.851 4.640 0.001 0.000 0.278 73 D C 0.680 176.950 176.300 -0.049 0.000 1.211 73 D CA -0.725 53.205 54.000 -0.116 0.000 0.903 73 D CB 0.791 41.562 40.800 -0.049 0.000 1.408 73 D HN -0.018 nan 8.370 nan 0.000 0.454 74 E N -0.593 119.614 120.200 0.010 0.000 2.153 74 E HA -0.238 4.113 4.350 0.001 0.000 0.194 74 E C 0.839 177.459 176.600 0.032 0.000 0.988 74 E CA 1.302 57.734 56.400 0.053 0.000 0.811 74 E CB 0.115 29.848 29.700 0.055 0.000 0.746 74 E HN 0.472 nan 8.360 nan 0.000 0.466 75 E N -0.130 120.067 120.200 -0.005 0.000 2.347 75 E HA -0.052 4.299 4.350 0.001 0.000 0.196 75 E C 1.896 178.438 176.600 -0.097 0.000 1.008 75 E CA 0.698 57.072 56.400 -0.044 0.000 0.852 75 E CB 0.141 29.812 29.700 -0.048 0.000 0.783 75 E HN 0.109 nan 8.360 nan 0.000 0.505 76 S N 0.042 115.698 115.700 -0.073 0.000 2.383 76 S HA -0.176 4.295 4.470 0.001 0.000 0.229 76 S C 1.286 175.776 174.600 -0.184 0.000 1.030 76 S CA 0.971 59.170 58.200 -0.001 0.000 1.002 76 S CB -0.326 62.930 63.200 0.094 0.000 0.829 76 S HN 0.367 nan 8.310 nan 0.000 0.467 77 Y N 1.384 121.501 120.300 -0.306 0.000 2.497 77 Y HA 0.009 4.560 4.550 0.001 0.000 0.292 77 Y C 2.441 178.236 175.900 -0.175 0.000 1.137 77 Y CA 0.835 58.649 58.100 -0.476 0.000 1.285 77 Y CB -0.038 38.156 38.460 -0.443 0.000 0.991 77 Y HN 0.372 nan 8.280 nan 0.000 0.556 78 E N -0.899 119.287 120.200 -0.022 0.000 2.228 78 E HA -0.048 4.302 4.350 0.001 0.000 0.197 78 E C 2.040 178.592 176.600 -0.080 0.000 0.909 78 E CA 0.678 57.060 56.400 -0.030 0.000 0.911 78 E CB -0.029 29.642 29.700 -0.049 0.000 0.887 78 E HN 0.149 nan 8.360 nan 0.000 0.481 79 V N 0.868 120.645 119.914 -0.229 0.000 2.343 79 V HA -0.191 3.930 4.120 0.001 0.000 0.247 79 V C 1.201 177.070 176.094 -0.376 0.000 1.051 79 V CA 1.507 63.540 62.300 -0.445 0.000 1.036 79 V CB -0.415 30.886 31.823 -0.870 0.000 0.654 79 V HN 0.255 nan 8.190 nan 0.000 0.451 80 F N -0.295 119.740 119.950 0.142 0.000 2.850 80 F HA 0.586 5.114 4.527 0.001 0.000 0.306 80 F C 1.602 177.567 175.800 0.275 0.000 1.162 80 F CA -0.166 57.945 58.000 0.185 0.000 1.327 80 F CB -0.868 38.264 39.000 0.221 0.000 0.953 80 F HN -0.013 nan 8.300 nan 0.000 0.507 81 A N -0.038 122.967 122.820 0.307 0.000 1.978 81 A HA -0.227 4.093 4.320 0.001 0.000 0.220 81 A C 2.165 179.890 177.584 0.235 0.000 1.170 81 A CA 1.697 53.898 52.037 0.272 0.000 0.636 81 A CB -0.520 18.565 19.000 0.142 0.000 0.810 81 A HN 0.462 nan 8.150 nan 0.000 0.448 82 E N -1.527 118.784 120.200 0.185 0.000 2.401 82 E HA -0.117 4.234 4.350 0.001 0.000 0.199 82 E C 1.355 178.026 176.600 0.118 0.000 1.023 82 E CA 0.955 57.433 56.400 0.130 0.000 0.859 82 E CB -0.031 29.732 29.700 0.105 0.000 0.780 82 E HN 0.663 nan 8.360 nan 0.000 0.523 83 I N -1.693 118.959 120.570 0.136 0.000 4.124 83 I HA 0.063 4.234 4.170 0.001 0.000 0.311 83 I C 0.901 177.046 176.117 0.047 0.000 1.259 83 I CA 0.296 61.620 61.300 0.040 0.000 1.315 83 I CB 0.162 38.119 38.000 -0.070 0.000 1.223 83 I HN -0.047 nan 8.210 nan 0.000 0.441 84 F N 1.424 121.440 119.950 0.110 0.000 2.146 84 F HA -0.131 4.397 4.527 0.001 0.000 0.298 84 F C 2.168 178.057 175.800 0.148 0.000 1.096 84 F CA 1.685 59.768 58.000 0.139 0.000 1.275 84 F CB -0.551 38.560 39.000 0.185 0.000 1.008 84 F HN 0.076 nan 8.300 nan 0.000 0.480 85 D N 0.057 120.649 120.400 0.319 0.000 2.104 85 D HA -0.148 4.493 4.640 0.001 0.000 0.194 85 D C -0.460 175.936 176.300 0.160 0.000 0.994 85 D CA 1.552 55.673 54.000 0.203 0.000 0.830 85 D CB -1.822 39.057 40.800 0.132 0.000 0.959 85 D HN 0.200 nan 8.370 nan 0.000 0.452 86 P HA -0.068 nan 4.420 nan 0.000 0.215 86 P C 1.828 179.196 177.300 0.113 0.000 1.157 86 P CA 0.604 63.764 63.100 0.100 0.000 0.863 86 P CB 0.083 31.826 31.700 0.071 0.000 0.787 87 V N -0.351 119.636 119.914 0.121 0.000 2.392 87 V HA -0.234 3.887 4.120 0.001 0.000 0.249 87 V C 2.370 178.569 176.094 0.174 0.000 1.059 87 V CA 1.584 63.952 62.300 0.113 0.000 1.051 87 V CB -1.065 30.808 31.823 0.085 0.000 0.658 87 V HN 0.060 nan 8.190 nan 0.000 0.455 88 I N -0.236 120.490 120.570 0.259 0.000 2.202 88 I HA -0.253 3.918 4.170 0.001 0.000 0.242 88 I C 2.600 178.918 176.117 0.335 0.000 1.091 88 I CA 1.802 63.311 61.300 0.349 0.000 1.368 88 I CB -0.360 37.841 38.000 0.335 0.000 1.058 88 I HN 0.251 nan 8.210 nan 0.000 0.410 89 K N 1.145 121.686 120.400 0.235 0.000 2.103 89 K HA -0.209 4.112 4.320 0.001 0.000 0.207 89 K C 2.076 178.776 176.600 0.167 0.000 1.048 89 K CA 1.528 57.935 56.287 0.200 0.000 0.930 89 K CB -0.047 32.527 32.500 0.122 0.000 0.716 89 K HN 0.326 nan 8.250 nan 0.000 0.444 90 A N 1.144 124.036 122.820 0.119 0.000 1.854 90 A HA -0.122 4.199 4.320 0.001 0.000 0.214 90 A C 2.086 179.688 177.584 0.030 0.000 1.192 90 A CA 1.278 53.355 52.037 0.068 0.000 0.611 90 A CB -0.536 18.491 19.000 0.045 0.000 0.832 90 A HN 0.239 nan 8.150 nan 0.000 0.442 91 R N 0.584 121.078 120.500 -0.009 0.000 2.080 91 R HA -0.139 4.202 4.340 0.001 0.000 0.236 91 R C 0.400 176.529 176.300 -0.284 0.000 1.137 91 R CA 1.904 57.896 56.100 -0.180 0.000 0.943 91 R CB -1.154 28.968 30.300 -0.296 0.000 0.846 91 R HN 0.662 nan 8.270 nan 0.000 0.431 92 H N 1.338 120.488 119.070 0.133 0.000 2.768 92 H HA 0.192 4.749 4.556 0.001 0.000 0.228 92 H C -0.556 174.903 175.328 0.219 0.000 1.812 92 H CA 0.150 56.297 56.048 0.164 0.000 1.273 92 H CB -1.285 28.585 29.762 0.179 0.000 1.631 92 H HN 0.384 nan 8.280 nan 0.000 0.526 93 N N 1.023 119.814 118.700 0.151 0.000 2.220 93 N HA -0.258 4.483 4.740 0.001 0.000 0.294 93 N C 0.874 176.505 175.510 0.201 0.000 1.243 93 N CA 0.593 53.720 53.050 0.129 0.000 0.936 93 N CB -0.143 38.373 38.487 0.048 0.000 1.228 93 N HN 0.804 nan 8.380 nan 0.000 0.527 94 G N 1.281 110.246 108.800 0.276 0.000 3.031 94 G HA2 -0.298 3.663 3.960 0.001 0.000 0.198 94 G HA3 -0.298 3.663 3.960 0.001 0.000 0.198 94 G C -0.211 175.008 174.900 0.532 0.000 1.242 94 G CA -0.185 45.147 45.100 0.388 0.000 0.878 94 G HN 0.580 nan 8.290 nan 0.000 0.493 95 Y N 3.460 124.062 120.300 0.503 0.000 2.802 95 Y HA 0.415 4.966 4.550 0.001 0.000 0.333 95 Y C -0.193 175.759 175.900 0.086 0.000 1.244 95 Y CA 0.602 58.773 58.100 0.120 0.000 1.558 95 Y CB 0.631 39.116 38.460 0.042 0.000 1.233 95 Y HN 0.224 nan 8.280 nan 0.000 0.547 96 D N 9.366 129.427 120.400 -0.564 0.000 2.461 96 D HA 0.264 4.905 4.640 0.001 0.000 0.240 96 D C -1.981 174.028 176.300 -0.485 0.000 1.094 96 D CA -2.570 51.235 54.000 -0.326 0.000 0.868 96 D CB 1.492 42.197 40.800 -0.158 0.000 1.062 96 D HN 0.307 nan 8.370 nan 0.000 0.530 97 P HA -0.126 nan 4.420 nan 0.000 0.223 97 P C 1.107 178.319 177.300 -0.145 0.000 1.144 97 P CA 0.614 63.600 63.100 -0.190 0.000 0.783 97 P CB 0.508 32.202 31.700 -0.011 0.000 0.771 98 R N -0.891 119.539 120.500 -0.116 0.000 2.092 98 R HA -0.030 4.311 4.340 0.001 0.000 0.231 98 R C 2.370 178.614 176.300 -0.093 0.000 1.119 98 R CA 1.835 57.891 56.100 -0.073 0.000 0.970 98 R CB -0.729 29.547 30.300 -0.039 0.000 0.864 98 R HN 0.181 nan 8.270 nan 0.000 0.440 99 T N -0.993 113.478 114.554 -0.139 0.000 2.969 99 T HA 0.285 4.636 4.350 0.001 0.000 0.250 99 T C 0.428 175.038 174.700 -0.150 0.000 1.021 99 T CA -0.043 61.986 62.100 -0.117 0.000 1.003 99 T CB 0.389 69.202 68.868 -0.093 0.000 1.040 99 T HN -0.074 nan 8.240 nan 0.000 0.492 100 M N 1.428 120.870 119.600 -0.264 0.000 2.598 100 M HA 0.566 5.047 4.480 0.001 0.000 0.317 100 M C -0.705 175.502 176.300 -0.156 0.000 1.201 100 M CA -0.824 54.315 55.300 -0.269 0.000 0.971 100 M CB 2.091 34.358 32.600 -0.554 0.000 1.657 100 M HN -0.192 nan 8.290 nan 0.000 0.470 101 K N -0.097 120.268 120.400 -0.058 0.000 2.258 101 K HA 0.469 4.790 4.320 0.001 0.000 0.236 101 K C -1.105 175.479 176.600 -0.026 0.000 1.008 101 K CA -0.660 55.592 56.287 -0.058 0.000 0.869 101 K CB 1.274 33.703 32.500 -0.119 0.000 1.171 101 K HN 0.506 nan 8.250 nan 0.000 0.447 102 H N 1.078 119.987 119.070 -0.268 0.000 2.589 102 H HA 0.339 4.896 4.556 0.001 0.000 0.351 102 H C -1.198 173.941 175.328 -0.315 0.000 1.074 102 H CA -0.628 55.258 56.048 -0.271 0.000 1.203 102 H CB 0.905 30.519 29.762 -0.246 0.000 1.558 102 H HN 0.645 nan 8.280 nan 0.000 0.522 103 H N 2.585 121.464 119.070 -0.319 0.000 2.476 103 H HA 0.286 4.842 4.556 0.001 0.000 0.328 103 H C -0.127 175.123 175.328 -0.131 0.000 1.073 103 H CA -0.355 55.637 56.048 -0.094 0.000 1.229 103 H CB 1.480 31.197 29.762 -0.076 0.000 1.432 103 H HN 0.419 nan 8.280 nan 0.000 0.477 104 T N 2.328 117.013 114.554 0.219 0.000 2.867 104 T HA 0.272 4.623 4.350 0.001 0.000 0.282 104 T C -0.531 174.270 174.700 0.169 0.000 1.000 104 T CA -0.527 61.729 62.100 0.261 0.000 1.042 104 T CB 0.705 69.771 68.868 0.330 0.000 0.973 104 T HN 0.615 nan 8.240 nan 0.000 0.465 105 D N 2.637 123.150 120.400 0.187 0.000 2.319 105 D HA 0.200 4.841 4.640 0.001 0.000 0.237 105 D C -0.634 175.782 176.300 0.195 0.000 1.353 105 D CA -0.403 53.684 54.000 0.146 0.000 0.992 105 D CB 0.331 41.201 40.800 0.116 0.000 1.368 105 D HN 0.324 nan 8.370 nan 0.000 0.564 106 L N 2.458 123.768 121.223 0.146 0.000 3.064 106 L HA 0.364 4.705 4.340 0.001 0.000 0.233 106 L C 0.099 176.954 176.870 -0.025 0.000 1.333 106 L CA -0.333 54.575 54.840 0.112 0.000 1.140 106 L CB 0.237 42.344 42.059 0.080 0.000 1.519 106 L HN 0.236 nan 8.230 nan 0.000 0.493 107 D N 0.658 121.071 120.400 0.021 0.000 2.443 107 D HA 0.317 4.958 4.640 0.001 0.000 0.221 107 D C 0.919 177.208 176.300 -0.017 0.000 1.097 107 D CA -0.078 53.908 54.000 -0.023 0.000 0.865 107 D CB 1.849 42.655 40.800 0.010 0.000 1.034 107 D HN 0.265 nan 8.370 nan 0.000 0.511 108 A N 2.481 125.202 122.820 -0.165 0.000 2.067 108 A HA -0.066 4.255 4.320 0.001 0.000 0.217 108 A C 2.180 179.785 177.584 0.034 0.000 1.156 108 A CA 0.724 52.679 52.037 -0.137 0.000 0.683 108 A CB -0.076 18.684 19.000 -0.400 0.000 0.808 108 A HN 0.516 nan 8.150 nan 0.000 0.455 109 S N 0.692 116.386 115.700 -0.009 0.000 2.372 109 S HA -0.251 4.220 4.470 0.001 0.000 0.227 109 S C 1.853 176.463 174.600 0.018 0.000 1.044 109 S CA 1.870 60.070 58.200 -0.001 0.000 1.050 109 S CB -0.319 62.872 63.200 -0.014 0.000 0.901 109 S HN 0.681 nan 8.310 nan 0.000 0.447 110 K N 0.319 120.744 120.400 0.042 0.000 2.211 110 K HA -0.053 4.267 4.320 0.001 0.000 0.204 110 K C 0.110 176.742 176.600 0.054 0.000 1.047 110 K CA 0.585 56.898 56.287 0.044 0.000 0.935 110 K CB -0.303 32.237 32.500 0.066 0.000 0.728 110 K HN 0.294 nan 8.250 nan 0.000 0.452 111 I N 2.915 123.551 120.570 0.111 0.000 2.389 111 I HA -0.051 4.120 4.170 0.001 0.000 0.295 111 I C 1.614 177.745 176.117 0.024 0.000 1.117 111 I CA 0.595 61.953 61.300 0.097 0.000 1.317 111 I CB 0.003 38.140 38.000 0.228 0.000 1.431 111 I HN 0.211 nan 8.210 nan 0.000 0.521 112 T N 3.019 117.539 114.554 -0.056 0.000 2.990 112 T HA 0.087 4.438 4.350 0.001 0.000 0.237 112 T C 0.747 175.360 174.700 -0.146 0.000 1.009 112 T CA 0.417 62.410 62.100 -0.179 0.000 1.195 112 T CB 0.045 68.681 68.868 -0.387 0.000 0.885 112 T HN 0.415 nan 8.240 nan 0.000 0.424 113 H N 1.473 120.542 119.070 -0.003 0.000 2.700 113 H HA 0.655 5.212 4.556 0.001 0.000 0.269 113 H C 0.013 175.308 175.328 -0.056 0.000 1.222 113 H CA -1.064 54.972 56.048 -0.021 0.000 1.254 113 H CB 0.410 30.171 29.762 -0.002 0.000 1.413 113 H HN 0.603 nan 8.280 nan 0.000 0.507 114 G N 2.735 111.538 108.800 0.005 0.000 4.332 114 G HA2 0.151 4.112 3.960 0.001 0.000 0.321 114 G HA3 0.151 4.112 3.960 0.001 0.000 0.321 114 G C -0.449 174.247 174.900 -0.341 0.000 1.439 114 G CA -0.398 44.589 45.100 -0.188 0.000 0.900 114 G HN 0.296 nan 8.290 nan 0.000 0.515 115 Q N 0.890 120.521 119.800 -0.282 0.000 2.330 115 Q HA 0.471 4.812 4.340 0.001 0.000 0.269 115 Q C -1.030 174.864 176.000 -0.176 0.000 1.022 115 Q CA -0.557 55.090 55.803 -0.260 0.000 0.796 115 Q CB 2.314 30.999 28.738 -0.090 0.000 1.271 115 Q HN 0.309 nan 8.270 nan 0.000 0.450 116 F N 0.680 120.660 119.950 0.049 0.000 2.380 116 F HA 0.144 4.672 4.527 0.001 0.000 0.321 116 F C 1.151 176.975 175.800 0.040 0.000 1.103 116 F CA -1.035 57.000 58.000 0.059 0.000 1.067 116 F CB 0.420 39.464 39.000 0.072 0.000 1.265 116 F HN 0.368 nan 8.300 nan 0.000 0.517 117 D N 1.932 122.497 120.400 0.276 0.000 2.356 117 D HA -0.056 4.585 4.640 0.001 0.000 0.272 117 D C 0.398 176.736 176.300 0.064 0.000 1.337 117 D CA 0.294 54.351 54.000 0.095 0.000 0.970 117 D CB 0.410 41.245 40.800 0.059 0.000 1.092 117 D HN 0.612 nan 8.370 nan 0.000 0.516 118 E N 2.831 123.048 120.200 0.029 0.000 2.512 118 E HA -0.128 4.223 4.350 0.001 0.000 0.195 118 E C 1.538 178.123 176.600 -0.024 0.000 1.083 118 E CA 0.110 56.532 56.400 0.038 0.000 0.873 118 E CB 0.229 29.952 29.700 0.037 0.000 0.897 118 E HN 0.498 nan 8.360 nan 0.000 0.514 119 R N -0.733 119.679 120.500 -0.146 0.000 2.334 119 R HA 0.014 4.355 4.340 0.001 0.000 0.212 119 R C 0.784 176.998 176.300 -0.143 0.000 0.897 119 R CA 0.660 56.634 56.100 -0.211 0.000 1.056 119 R CB 0.165 30.251 30.300 -0.356 0.000 1.046 119 R HN 0.005 nan 8.270 nan 0.000 0.513 120 Y N -0.144 120.172 120.300 0.026 0.000 2.594 120 Y HA 0.261 4.812 4.550 0.001 0.000 0.283 120 Y C 0.782 176.694 175.900 0.019 0.000 1.140 120 Y CA -0.475 57.631 58.100 0.010 0.000 1.261 120 Y CB 0.138 38.599 38.460 0.001 0.000 1.358 120 Y HN -0.015 nan 8.280 nan 0.000 0.513 121 V N 1.222 121.253 119.914 0.194 0.000 2.461 121 V HA 0.284 4.405 4.120 0.001 0.000 0.275 121 V C 0.442 176.614 176.094 0.131 0.000 1.047 121 V CA -0.348 62.029 62.300 0.128 0.000 0.955 121 V CB 0.918 32.796 31.823 0.091 0.000 0.988 121 V HN 0.313 nan 8.190 nan 0.000 0.471 122 L N 3.461 124.765 121.223 0.135 0.000 2.537 122 L HA 0.384 4.725 4.340 0.001 0.000 0.224 122 L C 1.081 178.020 176.870 0.114 0.000 1.065 122 L CA 0.660 55.575 54.840 0.125 0.000 0.860 122 L CB 0.027 42.168 42.059 0.137 0.000 1.086 122 L HN 0.894 nan 8.230 nan 0.000 0.482 123 S N -1.188 114.570 115.700 0.097 0.000 2.588 123 S HA 0.723 5.193 4.470 0.001 0.000 0.275 123 S C -0.689 173.917 174.600 0.009 0.000 1.130 123 S CA -0.528 57.686 58.200 0.023 0.000 0.855 123 S CB 2.675 65.815 63.200 -0.099 0.000 1.116 123 S HN -0.021 nan 8.310 nan 0.000 0.472 124 S N 0.705 116.421 115.700 0.028 0.000 2.540 124 S HA 0.831 5.301 4.470 0.001 0.000 0.275 124 S C -1.066 173.548 174.600 0.022 0.000 1.123 124 S CA -0.976 57.260 58.200 0.060 0.000 0.907 124 S CB 1.589 64.909 63.200 0.199 0.000 1.081 124 S HN 0.986 nan 8.310 nan 0.000 0.476 125 R N -0.210 120.286 120.500 -0.007 0.000 2.710 125 R HA 0.832 5.172 4.340 0.001 0.000 0.270 125 R C -1.774 174.488 176.300 -0.063 0.000 1.021 125 R CA -1.021 55.067 56.100 -0.020 0.000 0.889 125 R CB 1.091 31.366 30.300 -0.041 0.000 1.243 125 R HN 0.450 nan 8.270 nan 0.000 0.464 126 V N -0.512 119.344 119.914 -0.098 0.000 2.623 126 V HA 0.762 4.883 4.120 0.001 0.000 0.304 126 V C -0.851 175.163 176.094 -0.134 0.000 1.054 126 V CA -0.973 61.186 62.300 -0.235 0.000 0.882 126 V CB 1.413 32.903 31.823 -0.555 0.000 1.002 126 V HN 1.035 nan 8.190 nan 0.000 0.424 127 R N 2.087 122.553 120.500 -0.058 0.000 2.892 127 R HA 0.968 5.309 4.340 0.001 0.000 0.265 127 R C -0.436 175.951 176.300 0.145 0.000 1.025 127 R CA -0.249 55.891 56.100 0.068 0.000 0.982 127 R CB 2.037 32.312 30.300 -0.042 0.000 1.185 127 R HN 0.819 nan 8.270 nan 0.000 0.484 128 T N -0.904 113.743 114.554 0.155 0.000 2.739 128 T HA 0.686 5.036 4.350 0.001 0.000 0.303 128 T C -1.299 173.372 174.700 -0.049 0.000 1.389 128 T CA -0.432 61.716 62.100 0.080 0.000 1.001 128 T CB 1.490 70.448 68.868 0.150 0.000 1.436 128 T HN 0.907 nan 8.240 nan 0.000 0.500 129 G N 1.648 110.391 108.800 -0.095 0.000 2.452 129 G HA2 0.702 4.663 3.960 0.001 0.000 0.324 129 G HA3 0.702 4.663 3.960 0.001 0.000 0.324 129 G C -1.271 173.472 174.900 -0.262 0.000 1.214 129 G CA -0.572 44.445 45.100 -0.139 0.000 0.947 129 G HN 0.546 nan 8.290 nan 0.000 0.478 130 R N 0.592 120.897 120.500 -0.326 0.000 2.670 130 R HA 0.625 4.966 4.340 0.001 0.000 0.289 130 R C -0.874 175.289 176.300 -0.228 0.000 0.965 130 R CA -0.760 55.032 56.100 -0.513 0.000 0.899 130 R CB 1.991 31.615 30.300 -1.126 0.000 1.173 130 R HN 0.458 nan 8.270 nan 0.000 0.456 131 S N 2.746 118.389 115.700 -0.094 0.000 2.454 131 S HA 0.465 4.935 4.470 0.001 0.000 0.306 131 S C 0.214 175.025 174.600 0.352 0.000 1.100 131 S CA -0.744 57.544 58.200 0.146 0.000 1.087 131 S CB 1.109 64.317 63.200 0.013 0.000 1.019 131 S HN 0.295 nan 8.310 nan 0.000 0.480 132 I N 3.271 124.151 120.570 0.516 0.000 2.452 132 I HA 0.192 4.362 4.170 0.001 0.000 0.287 132 I C 1.060 177.382 176.117 0.341 0.000 1.079 132 I CA 0.037 61.520 61.300 0.306 0.000 1.387 132 I CB -0.127 37.810 38.000 -0.105 0.000 1.404 132 I HN 0.564 nan 8.210 nan 0.000 0.522 133 R N 4.080 124.794 120.500 0.357 0.000 2.537 133 R HA 0.334 4.675 4.340 0.001 0.000 0.280 133 R C 1.002 177.515 176.300 0.355 0.000 1.058 133 R CA 1.024 57.307 56.100 0.305 0.000 1.057 133 R CB 0.446 30.898 30.300 0.253 0.000 0.973 133 R HN 0.958 nan 8.270 nan 0.000 0.438 134 G N 3.116 112.079 108.800 0.271 0.000 2.218 134 G HA2 -0.207 3.754 3.960 0.001 0.000 0.216 134 G HA3 -0.207 3.754 3.960 0.001 0.000 0.216 134 G C -0.248 174.815 174.900 0.272 0.000 0.994 134 G CA -0.229 45.033 45.100 0.270 0.000 0.637 134 G HN 0.474 nan 8.290 nan 0.000 0.505 135 L N 1.584 122.966 121.223 0.266 0.000 2.362 135 L HA 0.669 5.010 4.340 0.001 0.000 0.271 135 L C 0.477 177.499 176.870 0.254 0.000 1.002 135 L CA -1.012 53.953 54.840 0.208 0.000 0.818 135 L CB 2.107 44.208 42.059 0.070 0.000 1.298 135 L HN 0.090 nan 8.230 nan 0.000 0.420 136 S N 2.000 117.799 115.700 0.165 0.000 2.579 136 S HA 0.392 4.863 4.470 0.001 0.000 0.275 136 S C 0.216 174.857 174.600 0.070 0.000 1.345 136 S CA -0.613 57.636 58.200 0.082 0.000 1.031 136 S CB 0.574 63.793 63.200 0.032 0.000 0.892 136 S HN 0.293 nan 8.310 nan 0.000 0.529 137 L N 2.536 123.697 121.223 -0.105 0.000 2.468 137 L HA 0.157 4.498 4.340 0.001 0.000 0.253 137 L C -1.418 175.386 176.870 -0.110 0.000 1.237 137 L CA -1.626 53.073 54.840 -0.235 0.000 0.823 137 L CB -0.286 41.639 42.059 -0.225 0.000 1.124 137 L HN 0.414 nan 8.230 nan 0.000 0.504 138 P HA -0.054 nan 4.420 nan 0.000 0.220 138 P C -1.588 175.722 177.300 0.017 0.000 1.148 138 P CA 1.063 64.167 63.100 0.007 0.000 0.803 138 P CB -0.603 31.115 31.700 0.029 0.000 0.782 139 P HA -0.053 nan 4.420 nan 0.000 0.226 139 P C 0.884 178.216 177.300 0.053 0.000 1.153 139 P CA 1.576 64.693 63.100 0.028 0.000 0.777 139 P CB -0.278 31.430 31.700 0.013 0.000 0.794 140 A N -1.571 121.228 122.820 -0.034 0.000 2.140 140 A HA 0.124 4.445 4.320 0.001 0.000 0.199 140 A C 0.875 178.489 177.584 0.050 0.000 1.416 140 A CA 0.053 52.098 52.037 0.014 0.000 1.018 140 A CB -0.749 18.125 19.000 -0.210 0.000 1.117 140 A HN 0.336 nan 8.150 nan 0.000 0.480 141 C N 2.444 121.767 119.300 0.038 0.000 2.648 141 C HA 0.562 5.022 4.460 0.001 0.000 0.419 141 C C 1.192 176.222 174.990 0.067 0.000 1.352 141 C CA -0.642 58.414 59.018 0.064 0.000 1.816 141 C CB -0.982 26.814 27.740 0.094 0.000 2.598 141 C HN 0.698 nan 8.230 nan 0.000 0.598 142 S N 3.401 119.140 115.700 0.065 0.000 2.608 142 S HA 0.244 4.715 4.470 0.001 0.000 0.261 142 S C 1.135 175.762 174.600 0.046 0.000 1.314 142 S CA -0.255 57.980 58.200 0.058 0.000 0.992 142 S CB 0.458 63.692 63.200 0.056 0.000 0.935 142 S HN 0.875 nan 8.310 nan 0.000 0.564 143 R N 0.591 121.114 120.500 0.039 0.000 2.105 143 R HA -0.116 4.225 4.340 0.001 0.000 0.239 143 R C 2.542 178.852 176.300 0.016 0.000 1.135 143 R CA 1.568 57.682 56.100 0.025 0.000 0.967 143 R CB -0.954 29.360 30.300 0.023 0.000 0.861 143 R HN 0.839 nan 8.270 nan 0.000 0.442 144 A N 0.774 123.608 122.820 0.023 0.000 1.929 144 A HA -0.153 4.167 4.320 0.001 0.000 0.216 144 A C 1.824 179.416 177.584 0.014 0.000 1.176 144 A CA 1.186 53.235 52.037 0.020 0.000 0.628 144 A CB -0.231 18.787 19.000 0.030 0.000 0.816 144 A HN 0.313 nan 8.150 nan 0.000 0.444 145 E N -0.696 119.520 120.200 0.026 0.000 2.072 145 E HA -0.189 4.162 4.350 0.001 0.000 0.191 145 E C 2.309 178.896 176.600 -0.021 0.000 0.985 145 E CA 1.035 57.447 56.400 0.020 0.000 0.801 145 E CB -0.183 29.550 29.700 0.055 0.000 0.750 145 E HN 0.578 nan 8.360 nan 0.000 0.452 146 R N 1.037 121.536 120.500 -0.001 0.000 2.081 146 R HA -0.131 4.210 4.340 0.001 0.000 0.235 146 R C 2.244 178.509 176.300 -0.058 0.000 1.131 146 R CA 1.236 57.326 56.100 -0.016 0.000 0.960 146 R CB 0.046 30.349 30.300 0.006 0.000 0.856 146 R HN -0.063 nan 8.270 nan 0.000 0.436 147 R N 0.284 120.758 120.500 -0.044 0.000 2.081 147 R HA -0.156 4.185 4.340 0.001 0.000 0.235 147 R C 2.129 178.373 176.300 -0.093 0.000 1.131 147 R CA 1.844 57.914 56.100 -0.051 0.000 0.960 147 R CB -0.205 30.079 30.300 -0.026 0.000 0.856 147 R HN 0.245 nan 8.270 nan 0.000 0.436 148 E N -0.294 119.841 120.200 -0.108 0.000 2.106 148 E HA -0.099 4.252 4.350 0.001 0.000 0.192 148 E C 1.668 178.069 176.600 -0.332 0.000 0.984 148 E CA 1.013 57.311 56.400 -0.171 0.000 0.806 148 E CB 0.018 29.652 29.700 -0.111 0.000 0.750 148 E HN 0.070 nan 8.360 nan 0.000 0.458 149 V N 1.177 120.882 119.914 -0.348 0.000 2.287 149 V HA -0.264 3.856 4.120 0.001 0.000 0.248 149 V C 2.451 178.344 176.094 -0.335 0.000 1.053 149 V CA 2.292 64.314 62.300 -0.462 0.000 1.027 149 V CB -0.609 30.907 31.823 -0.513 0.000 0.646 149 V HN 0.428 nan 8.190 nan 0.000 0.447 150 E N 0.347 120.417 120.200 -0.217 0.000 2.077 150 E HA -0.293 4.058 4.350 0.001 0.000 0.193 150 E C 2.049 178.513 176.600 -0.228 0.000 0.989 150 E CA 1.795 58.092 56.400 -0.171 0.000 0.800 150 E CB -0.145 29.515 29.700 -0.067 0.000 0.746 150 E HN 0.696 nan 8.360 nan 0.000 0.452 151 N N -0.511 118.063 118.700 -0.211 0.000 2.142 151 N HA -0.133 4.608 4.740 0.001 0.000 0.186 151 N C 1.789 177.148 175.510 -0.252 0.000 1.023 151 N CA 1.341 54.275 53.050 -0.195 0.000 0.852 151 N CB 0.130 38.537 38.487 -0.134 0.000 0.998 151 N HN -0.014 nan 8.380 nan 0.000 0.424 152 V N -0.300 119.393 119.914 -0.369 0.000 2.295 152 V HA -0.171 3.950 4.120 0.001 0.000 0.246 152 V C 2.175 178.061 176.094 -0.346 0.000 1.049 152 V CA 1.329 63.352 62.300 -0.461 0.000 1.024 152 V CB -0.433 30.855 31.823 -0.893 0.000 0.648 152 V HN 0.196 nan 8.190 nan 0.000 0.447 153 V N -0.557 119.156 119.914 -0.335 0.000 2.358 153 V HA -0.179 3.941 4.120 0.001 0.000 0.246 153 V C 2.401 178.292 176.094 -0.337 0.000 1.047 153 V CA 1.664 63.793 62.300 -0.284 0.000 1.035 153 V CB -0.184 31.497 31.823 -0.236 0.000 0.658 153 V HN 0.386 nan 8.190 nan 0.000 0.452 154 V N -0.081 119.599 119.914 -0.390 0.000 2.343 154 V HA -0.271 3.849 4.120 0.001 0.000 0.247 154 V C 2.592 178.498 176.094 -0.313 0.000 1.051 154 V CA 2.641 64.656 62.300 -0.475 0.000 1.036 154 V CB -0.935 30.518 31.823 -0.616 0.000 0.654 154 V HN 0.612 nan 8.190 nan 0.000 0.451 155 T N 0.352 114.767 114.554 -0.232 0.000 2.720 155 T HA -0.193 4.158 4.350 0.001 0.000 0.268 155 T C 2.054 176.662 174.700 -0.154 0.000 1.037 155 T CA 1.646 63.655 62.100 -0.152 0.000 1.144 155 T CB -0.437 68.364 68.868 -0.112 0.000 0.864 155 T HN 0.583 nan 8.240 nan 0.000 0.444 156 A N 1.302 124.009 122.820 -0.189 0.000 1.865 156 A HA -0.016 4.304 4.320 0.001 0.000 0.217 156 A C 2.309 179.765 177.584 -0.214 0.000 1.191 156 A CA 1.325 53.256 52.037 -0.177 0.000 0.623 156 A CB -0.915 17.973 19.000 -0.186 0.000 0.826 156 A HN 0.479 nan 8.150 nan 0.000 0.444 157 L N -0.795 120.225 121.223 -0.338 0.000 2.131 157 L HA -0.161 4.180 4.340 0.001 0.000 0.210 157 L C 2.933 179.657 176.870 -0.244 0.000 1.092 157 L CA 0.877 55.407 54.840 -0.517 0.000 0.759 157 L CB -0.447 40.968 42.059 -1.073 0.000 0.903 157 L HN 0.440 nan 8.230 nan 0.000 0.435 158 A N -0.055 122.679 122.820 -0.143 0.000 2.172 158 A HA -0.043 4.278 4.320 0.001 0.000 0.216 158 A C 2.139 179.731 177.584 0.013 0.000 1.154 158 A CA 1.408 53.447 52.037 0.002 0.000 0.701 158 A CB -0.714 18.276 19.000 -0.017 0.000 0.789 158 A HN 0.447 nan 8.150 nan 0.000 0.465 159 G N -1.082 107.699 108.800 -0.031 0.000 3.088 159 G HA2 0.376 4.337 3.960 0.001 0.000 0.217 159 G HA3 0.376 4.337 3.960 0.001 0.000 0.217 159 G C 0.448 175.346 174.900 -0.003 0.000 1.159 159 G CA -0.390 44.700 45.100 -0.017 0.000 0.760 159 G HN 0.369 nan 8.290 nan 0.000 0.550 160 L N 1.484 122.713 121.223 0.009 0.000 2.461 160 L HA 0.327 4.668 4.340 0.001 0.000 0.272 160 L C 0.417 177.341 176.870 0.090 0.000 1.197 160 L CA 0.036 54.904 54.840 0.047 0.000 0.836 160 L CB 0.833 42.948 42.059 0.094 0.000 1.105 160 L HN 0.175 nan 8.230 nan 0.000 0.477 161 K N 1.813 122.251 120.400 0.064 0.000 2.522 161 K HA 0.795 5.116 4.320 0.001 0.000 0.275 161 K C -0.065 176.562 176.600 0.044 0.000 1.006 161 K CA 0.027 56.349 56.287 0.059 0.000 0.890 161 K CB 1.704 34.223 32.500 0.033 0.000 1.475 161 K HN 0.690 nan 8.250 nan 0.000 0.441 162 G N 1.676 110.500 108.800 0.040 0.000 2.503 162 G HA2 -0.306 3.655 3.960 0.001 0.000 0.235 162 G HA3 -0.306 3.655 3.960 0.001 0.000 0.235 162 G C 0.208 175.131 174.900 0.037 0.000 1.179 162 G CA 0.540 45.656 45.100 0.027 0.000 0.944 162 G HN 0.862 nan 8.290 nan 0.000 0.580 163 D N 0.851 121.265 120.400 0.024 0.000 2.363 163 D HA 0.062 4.703 4.640 0.001 0.000 0.220 163 D C 2.199 178.530 176.300 0.051 0.000 0.994 163 D CA 0.851 54.870 54.000 0.032 0.000 0.890 163 D CB 0.098 40.906 40.800 0.013 0.000 0.906 163 D HN 0.451 nan 8.370 nan 0.000 0.530 164 L N 0.912 122.169 121.223 0.058 0.000 2.607 164 L HA 0.096 4.437 4.340 0.001 0.000 0.228 164 L C 1.098 178.161 176.870 0.321 0.000 1.123 164 L CA -0.248 54.668 54.840 0.126 0.000 0.890 164 L CB 0.218 42.273 42.059 -0.005 0.000 1.103 164 L HN 0.000 nan 8.230 nan 0.000 0.468 165 S N -0.752 115.080 115.700 0.220 0.000 2.617 165 S HA 0.748 5.218 4.470 0.001 0.000 0.269 165 S C 0.141 174.835 174.600 0.158 0.000 1.292 165 S CA 0.150 58.508 58.200 0.264 0.000 1.010 165 S CB 2.253 65.542 63.200 0.147 0.000 0.944 165 S HN 0.210 nan 8.310 nan 0.000 0.536 166 G N 1.142 110.003 108.800 0.102 0.000 2.510 166 G HA2 0.555 4.516 3.960 0.001 0.000 0.277 166 G HA3 0.555 4.516 3.960 0.001 0.000 0.277 166 G C -1.660 173.067 174.900 -0.288 0.000 1.223 166 G CA -0.484 44.447 45.100 -0.281 0.000 0.887 166 G HN 1.043 nan 8.290 nan 0.000 0.485 167 K N -1.729 118.276 120.400 -0.658 0.000 2.495 167 K HA 0.739 5.060 4.320 0.001 0.000 0.268 167 K C -2.074 174.254 176.600 -0.453 0.000 1.008 167 K CA -1.011 55.019 56.287 -0.429 0.000 0.882 167 K CB 2.531 34.765 32.500 -0.443 0.000 1.443 167 K HN 0.608 nan 8.250 nan 0.000 0.447 168 Y N 0.948 121.059 120.300 -0.315 0.000 2.393 168 Y HA 0.466 5.017 4.550 0.001 0.000 0.341 168 Y C -1.880 173.840 175.900 -0.301 0.000 0.988 168 Y CA -0.885 57.162 58.100 -0.088 0.000 1.078 168 Y CB 1.449 40.015 38.460 0.175 0.000 1.203 168 Y HN 0.562 nan 8.280 nan 0.000 0.453 169 Y N 2.966 122.958 120.300 -0.513 0.000 2.376 169 Y HA 0.472 5.023 4.550 0.001 0.000 0.340 169 Y C -0.046 175.431 175.900 -0.705 0.000 0.965 169 Y CA -0.888 56.945 58.100 -0.445 0.000 1.078 169 Y CB 2.152 40.492 38.460 -0.200 0.000 1.193 169 Y HN 0.549 nan 8.280 nan 0.000 0.452 170 S N 3.957 119.447 115.700 -0.350 0.000 2.438 170 S HA 0.344 4.815 4.470 0.001 0.000 0.316 170 S C 0.953 175.460 174.600 -0.156 0.000 1.084 170 S CA -0.673 57.355 58.200 -0.286 0.000 1.107 170 S CB 0.292 63.405 63.200 -0.145 0.000 0.981 170 S HN 0.815 nan 8.310 nan 0.000 0.466 171 L N 3.984 125.100 121.223 -0.177 0.000 2.189 171 L HA -0.111 4.229 4.340 0.001 0.000 0.214 171 L C 2.899 179.704 176.870 -0.108 0.000 1.097 171 L CA 1.723 56.466 54.840 -0.162 0.000 0.764 171 L CB -1.555 40.371 42.059 -0.222 0.000 0.900 171 L HN 0.837 nan 8.230 nan 0.000 0.436 172 T N -2.984 111.508 114.554 -0.103 0.000 2.759 172 T HA -0.157 4.194 4.350 0.001 0.000 0.269 172 T C 1.005 175.681 174.700 -0.040 0.000 1.042 172 T CA 1.252 63.310 62.100 -0.071 0.000 1.140 172 T CB -0.123 68.711 68.868 -0.057 0.000 0.864 172 T HN 0.202 nan 8.240 nan 0.000 0.455 173 N N 0.683 119.361 118.700 -0.038 0.000 2.732 173 N HA 0.318 5.059 4.740 0.001 0.000 0.235 173 N C -1.609 173.889 175.510 -0.019 0.000 1.466 173 N CA -0.139 52.898 53.050 -0.021 0.000 0.751 173 N CB 1.177 39.658 38.487 -0.010 0.000 1.317 173 N HN 0.556 nan 8.380 nan 0.000 0.525 174 M N 0.953 120.537 119.600 -0.026 0.000 2.088 174 M HA 0.439 4.920 4.480 0.001 0.000 0.346 174 M C -0.383 175.910 176.300 -0.012 0.000 1.111 174 M CA -0.184 55.107 55.300 -0.016 0.000 1.017 174 M CB 0.731 33.304 32.600 -0.045 0.000 1.568 174 M HN 0.019 nan 8.290 nan 0.000 0.445 175 S N 3.191 118.894 115.700 0.005 0.000 2.568 175 S HA -0.010 4.460 4.470 0.001 0.000 0.282 175 S C 1.274 175.868 174.600 -0.010 0.000 1.338 175 S CA -0.208 57.993 58.200 0.002 0.000 1.045 175 S CB 0.769 63.977 63.200 0.013 0.000 0.873 175 S HN 0.889 nan 8.310 nan 0.000 0.516 176 E N 4.497 124.690 120.200 -0.011 0.000 2.172 176 E HA -0.322 4.029 4.350 0.001 0.000 0.213 176 E C 1.846 178.432 176.600 -0.023 0.000 1.051 176 E CA 1.915 58.305 56.400 -0.017 0.000 0.860 176 E CB -0.499 29.194 29.700 -0.011 0.000 0.755 176 E HN 0.741 nan 8.360 nan 0.000 0.462 177 R N 1.348 121.839 120.500 -0.014 0.000 2.061 177 R HA -0.149 4.192 4.340 0.001 0.000 0.230 177 R C 1.837 178.118 176.300 -0.032 0.000 1.140 177 R CA 2.167 58.258 56.100 -0.015 0.000 0.940 177 R CB -0.303 29.998 30.300 0.002 0.000 0.839 177 R HN 0.210 nan 8.270 nan 0.000 0.429 178 D N 0.180 120.566 120.400 -0.023 0.000 2.178 178 D HA -0.209 4.432 4.640 0.001 0.000 0.201 178 D C 1.960 178.170 176.300 -0.150 0.000 0.980 178 D CA 1.153 55.111 54.000 -0.070 0.000 0.842 178 D CB -0.100 40.708 40.800 0.013 0.000 0.948 178 D HN 0.389 nan 8.370 nan 0.000 0.472 179 Q N 0.292 120.031 119.800 -0.101 0.000 1.975 179 Q HA -0.308 4.033 4.340 0.001 0.000 0.205 179 Q C 2.164 178.101 176.000 -0.105 0.000 0.990 179 Q CA 1.583 57.322 55.803 -0.107 0.000 0.845 179 Q CB -0.046 28.651 28.738 -0.070 0.000 0.913 179 Q HN 0.099 nan 8.270 nan 0.000 0.420 180 Q N 0.066 119.817 119.800 -0.081 0.000 2.096 180 Q HA -0.217 4.124 4.340 0.001 0.000 0.204 180 Q C 1.994 177.929 176.000 -0.109 0.000 0.982 180 Q CA 1.807 57.564 55.803 -0.077 0.000 0.850 180 Q CB -0.276 28.429 28.738 -0.056 0.000 0.901 180 Q HN 0.365 nan 8.270 nan 0.000 0.422 181 Q N -0.208 119.519 119.800 -0.121 0.000 2.096 181 Q HA -0.125 4.216 4.340 0.001 0.000 0.204 181 Q C 2.013 177.883 176.000 -0.216 0.000 0.982 181 Q CA 1.456 57.168 55.803 -0.151 0.000 0.850 181 Q CB -0.206 28.461 28.738 -0.118 0.000 0.901 181 Q HN 0.514 nan 8.270 nan 0.000 0.422 182 L N -0.019 121.077 121.223 -0.213 0.000 2.291 182 L HA -0.106 4.235 4.340 0.001 0.000 0.214 182 L C 2.274 179.063 176.870 -0.135 0.000 1.120 182 L CA 0.352 55.082 54.840 -0.184 0.000 0.799 182 L CB -0.208 41.746 42.059 -0.175 0.000 0.925 182 L HN 0.183 nan 8.230 nan 0.000 0.446 183 I N -0.593 119.902 120.570 -0.125 0.000 2.406 183 I HA -0.212 3.959 4.170 0.001 0.000 0.249 183 I C 1.964 177.974 176.117 -0.178 0.000 1.122 183 I CA 0.921 62.180 61.300 -0.067 0.000 1.431 183 I CB -0.283 37.695 38.000 -0.038 0.000 1.087 183 I HN 0.220 nan 8.210 nan 0.000 0.424 184 D N 1.017 121.251 120.400 -0.275 0.000 2.117 184 D HA -0.159 4.482 4.640 0.001 0.000 0.198 184 D C 1.605 177.435 176.300 -0.783 0.000 0.982 184 D CA 1.231 54.983 54.000 -0.413 0.000 0.828 184 D CB -0.310 40.336 40.800 -0.257 0.000 0.967 184 D HN 0.277 nan 8.370 nan 0.000 0.464 185 D N 0.166 120.155 120.400 -0.684 0.000 2.264 185 D HA -0.115 4.526 4.640 0.001 0.000 0.208 185 D C 0.157 175.956 176.300 -0.835 0.000 0.966 185 D CA 0.722 54.172 54.000 -0.917 0.000 0.864 185 D CB -0.093 39.907 40.800 -1.333 0.000 0.933 185 D HN 0.328 nan 8.370 nan 0.000 0.499 186 H N -1.607 117.341 119.070 -0.203 0.000 2.882 186 H HA -0.172 4.385 4.556 0.001 0.000 0.314 186 H C 0.266 175.851 175.328 0.429 0.000 1.270 186 H CA 0.272 56.371 56.048 0.086 0.000 1.165 186 H CB -2.041 27.787 29.762 0.110 0.000 1.436 186 H HN 0.203 nan 8.280 nan 0.000 0.431 187 F N -0.721 119.382 119.950 0.255 0.000 2.720 187 F HA 0.212 4.740 4.527 0.001 0.000 0.301 187 F C 1.347 177.468 175.800 0.534 0.000 1.103 187 F CA -0.484 57.768 58.000 0.421 0.000 1.291 187 F CB 0.298 39.457 39.000 0.265 0.000 1.086 187 F HN 0.093 nan 8.300 nan 0.000 0.592 188 L N 1.331 122.799 121.223 0.409 0.000 2.417 188 L HA 0.348 4.689 4.340 0.001 0.000 0.268 188 L C -0.323 176.535 176.870 -0.019 0.000 1.158 188 L CA -0.409 54.466 54.840 0.058 0.000 0.819 188 L CB 0.288 42.328 42.059 -0.032 0.000 1.112 188 L HN 0.034 nan 8.230 nan 0.000 0.458 189 F N 1.716 121.471 119.950 -0.324 0.000 2.640 189 F HA 0.853 5.381 4.527 0.001 0.000 0.324 189 F C -0.707 175.018 175.800 -0.124 0.000 1.077 189 F CA -0.949 56.832 58.000 -0.364 0.000 0.965 189 F CB 1.360 39.845 39.000 -0.859 0.000 1.351 189 F HN 0.620 nan 8.300 nan 0.000 0.487 190 D N -0.569 119.879 120.400 0.079 0.000 2.825 190 D HA 0.158 4.799 4.640 0.001 0.000 0.327 190 D C -1.472 174.594 176.300 -0.389 0.000 1.277 190 D CA -0.827 53.207 54.000 0.057 0.000 0.950 190 D CB 1.504 42.280 40.800 -0.039 0.000 1.438 190 D HN 0.746 nan 8.370 nan 0.000 0.526 191 K N 0.819 120.548 120.400 -1.117 0.000 2.477 191 K HA 0.036 4.357 4.320 0.001 0.000 0.275 191 K C -2.093 174.038 176.600 -0.783 0.000 1.054 191 K CA -0.477 54.748 56.287 -1.769 0.000 1.135 191 K CB -0.229 31.491 32.500 -1.300 0.000 0.854 191 K HN 0.169 nan 8.250 nan 0.000 0.484 192 P HA -0.116 nan 4.420 nan 0.000 0.267 192 P C 0.316 177.495 177.300 -0.201 0.000 1.201 192 P CA -0.133 62.808 63.100 -0.266 0.000 0.775 192 P CB 0.617 32.227 31.700 -0.150 0.000 0.854 193 V N -1.394 118.448 119.914 -0.120 0.000 3.539 193 V HA 0.135 4.256 4.120 0.001 0.000 0.262 193 V C 0.885 176.949 176.094 -0.050 0.000 1.381 193 V CA 0.252 62.500 62.300 -0.087 0.000 1.060 193 V CB -0.366 31.412 31.823 -0.075 0.000 0.842 193 V HN 0.519 nan 8.190 nan 0.000 0.445 194 S N 3.927 119.605 115.700 -0.037 0.000 2.546 194 S HA 0.150 4.621 4.470 0.001 0.000 0.290 194 S C -0.457 174.131 174.600 -0.020 0.000 1.262 194 S CA -0.290 57.898 58.200 -0.020 0.000 1.083 194 S CB 0.828 64.023 63.200 -0.008 0.000 0.859 194 S HN 0.469 nan 8.310 nan 0.000 0.495 195 P HA -0.128 nan 4.420 nan 0.000 0.221 195 P C 1.430 178.721 177.300 -0.015 0.000 1.145 195 P CA 0.963 64.051 63.100 -0.019 0.000 0.795 195 P CB 0.004 31.690 31.700 -0.024 0.000 0.775 196 L N -1.780 119.434 121.223 -0.014 0.000 2.083 196 L HA -0.174 4.167 4.340 0.001 0.000 0.209 196 L C 2.459 179.332 176.870 0.005 0.000 1.083 196 L CA 1.159 55.993 54.840 -0.009 0.000 0.752 196 L CB -0.761 41.293 42.059 -0.008 0.000 0.899 196 L HN -0.009 nan 8.230 nan 0.000 0.433 197 L N -1.089 120.138 121.223 0.007 0.000 2.200 197 L HA -0.052 4.289 4.340 0.001 0.000 0.200 197 L C 2.802 179.685 176.870 0.022 0.000 1.072 197 L CA 1.895 56.746 54.840 0.019 0.000 0.787 197 L CB -0.868 41.200 42.059 0.015 0.000 0.957 197 L HN 0.321 nan 8.230 nan 0.000 0.459 198 T N -4.590 109.967 114.554 0.006 0.000 2.867 198 T HA -0.190 4.161 4.350 0.001 0.000 0.268 198 T C 1.909 176.619 174.700 0.018 0.000 1.057 198 T CA 1.204 63.309 62.100 0.009 0.000 1.136 198 T CB -1.127 67.732 68.868 -0.015 0.000 0.874 198 T HN 0.276 nan 8.240 nan 0.000 0.466 199 C N 1.639 120.945 119.300 0.009 0.000 2.522 199 C HA 0.576 5.036 4.460 0.001 0.000 0.271 199 C C 2.762 177.764 174.990 0.020 0.000 1.425 199 C CA 0.009 59.032 59.018 0.008 0.000 1.751 199 C CB -1.638 26.099 27.740 -0.006 0.000 1.775 199 C HN 0.752 nan 8.230 nan 0.000 0.557 200 A N -0.441 122.400 122.820 0.034 0.000 2.379 200 A HA 0.483 4.804 4.320 0.001 0.000 0.236 200 A C 1.507 179.140 177.584 0.081 0.000 1.272 200 A CA 0.828 52.899 52.037 0.058 0.000 0.886 200 A CB -0.611 18.424 19.000 0.058 0.000 0.962 200 A HN 1.035 nan 8.150 nan 0.000 0.504 201 G N -0.457 108.386 108.800 0.071 0.000 2.246 201 G HA2 -0.269 3.692 3.960 0.001 0.000 0.273 201 G HA3 -0.269 3.692 3.960 0.001 0.000 0.273 201 G C 0.477 175.436 174.900 0.099 0.000 1.055 201 G CA 0.605 45.757 45.100 0.087 0.000 0.851 201 G HN 0.432 nan 8.290 nan 0.000 0.500 202 M N -0.572 119.086 119.600 0.097 0.000 2.383 202 M HA 0.373 4.854 4.480 0.001 0.000 0.247 202 M C 1.829 178.243 176.300 0.191 0.000 1.117 202 M CA 0.890 56.263 55.300 0.122 0.000 0.995 202 M CB 0.689 33.347 32.600 0.096 0.000 1.480 202 M HN 0.545 nan 8.290 nan 0.000 0.485 203 A N 0.298 123.223 122.820 0.175 0.000 2.538 203 A HA 0.327 4.648 4.320 0.001 0.000 0.269 203 A C 0.394 178.149 177.584 0.284 0.000 1.231 203 A CA -0.444 51.742 52.037 0.248 0.000 0.948 203 A CB 0.158 19.200 19.000 0.070 0.000 1.110 203 A HN 0.285 nan 8.150 nan 0.000 0.529 204 R N 1.452 122.079 120.500 0.211 0.000 2.643 204 R HA 0.257 4.598 4.340 0.001 0.000 0.270 204 R C -0.294 176.111 176.300 0.175 0.000 1.061 204 R CA 0.347 56.546 56.100 0.164 0.000 1.107 204 R CB 0.106 30.477 30.300 0.118 0.000 0.999 204 R HN 0.349 nan 8.270 nan 0.000 0.460 205 D N -0.236 120.248 120.400 0.140 0.000 2.811 205 D HA -0.252 4.388 4.640 0.001 0.000 0.231 205 D C -0.709 175.653 176.300 0.104 0.000 1.157 205 D CA 0.831 54.891 54.000 0.100 0.000 0.716 205 D CB -0.707 40.124 40.800 0.052 0.000 1.077 205 D HN 0.522 nan 8.370 nan 0.000 0.428 206 W N 1.986 123.308 121.300 0.037 0.000 2.210 206 W HA 0.154 4.814 4.660 0.001 0.000 0.330 206 W C -1.501 175.034 176.519 0.026 0.000 1.334 206 W CA -0.795 56.573 57.345 0.039 0.000 1.227 206 W CB 0.542 30.024 29.460 0.037 0.000 1.178 206 W HN -0.001 nan 8.180 nan 0.000 0.560 207 P HA 0.016 nan 4.420 nan 0.000 0.276 207 P C -0.093 176.866 177.300 -0.567 0.000 1.585 207 P CA -0.042 62.454 63.100 -1.007 0.000 1.162 207 P CB -0.029 31.331 31.700 -0.566 0.000 1.556 208 D N 1.740 121.963 120.400 -0.296 0.000 2.586 208 D HA -0.015 4.626 4.640 0.001 0.000 0.234 208 D C 0.821 177.016 176.300 -0.175 0.000 1.132 208 D CA 1.294 55.194 54.000 -0.167 0.000 0.860 208 D CB 0.514 41.264 40.800 -0.083 0.000 1.159 208 D HN 0.234 nan 8.370 nan 0.000 0.490 209 A N 3.292 126.048 122.820 -0.108 0.000 2.861 209 A HA -0.243 4.078 4.320 0.001 0.000 0.261 209 A C 0.392 177.947 177.584 -0.048 0.000 1.351 209 A CA 1.161 53.166 52.037 -0.053 0.000 0.904 209 A CB -1.073 17.900 19.000 -0.045 0.000 1.076 209 A HN 0.675 nan 8.150 nan 0.000 0.729 210 R N -0.331 120.087 120.500 -0.138 0.000 2.596 210 R HA 0.762 5.103 4.340 0.001 0.000 0.267 210 R C 0.483 176.823 176.300 0.065 0.000 1.026 210 R CA 0.141 56.219 56.100 -0.036 0.000 1.087 210 R CB 0.707 30.887 30.300 -0.201 0.000 1.132 210 R HN 1.415 nan 8.270 nan 0.000 0.531 211 G N 0.310 109.258 108.800 0.247 0.000 2.489 211 G HA2 0.462 4.423 3.960 0.001 0.000 0.291 211 G HA3 0.462 4.423 3.960 0.001 0.000 0.291 211 G C -1.603 173.518 174.900 0.368 0.000 1.487 211 G CA -0.778 44.383 45.100 0.103 0.000 0.795 211 G HN 0.304 nan 8.290 nan 0.000 0.513 212 I N 0.202 120.909 120.570 0.229 0.000 2.441 212 I HA 0.631 4.802 4.170 0.001 0.000 0.295 212 I C -0.753 175.743 176.117 0.630 0.000 0.994 212 I CA -0.517 61.112 61.300 0.548 0.000 1.144 212 I CB 2.069 40.353 38.000 0.472 0.000 1.314 212 I HN 0.660 nan 8.210 nan 0.000 0.445 213 W N 7.329 128.916 121.300 0.478 0.000 2.785 213 W HA 0.597 5.258 4.660 0.001 0.000 0.333 213 W C -1.184 175.468 176.519 0.220 0.000 1.062 213 W CA -0.284 57.263 57.345 0.336 0.000 1.233 213 W CB 0.958 30.604 29.460 0.310 0.000 1.413 213 W HN 0.619 nan 8.180 nan 0.000 0.489 214 H N 3.494 122.242 119.070 -0.537 0.000 2.961 214 H HA 0.389 4.946 4.556 0.001 0.000 0.371 214 H C -0.560 174.051 175.328 -1.195 0.000 1.190 214 H CA -1.076 54.528 56.048 -0.739 0.000 1.138 214 H CB 1.186 30.753 29.762 -0.326 0.000 1.816 214 H HN 0.581 nan 8.280 nan 0.000 0.551 215 N N 1.514 119.837 118.700 -0.628 0.000 2.326 215 N HA -0.089 4.652 4.740 0.001 0.000 0.239 215 N C 0.296 175.832 175.510 0.044 0.000 1.301 215 N CA -0.278 52.605 53.050 -0.280 0.000 0.909 215 N CB 0.443 38.982 38.487 0.086 0.000 1.156 215 N HN 0.626 nan 8.380 nan 0.000 0.462 216 N N -0.240 118.486 118.700 0.044 0.000 2.244 216 N HA -0.156 4.584 4.740 0.001 0.000 0.183 216 N C -0.283 175.306 175.510 0.132 0.000 1.016 216 N CA 1.404 54.512 53.050 0.098 0.000 0.866 216 N CB -0.289 38.232 38.487 0.056 0.000 0.980 216 N HN 0.759 nan 8.380 nan 0.000 0.430 217 D N -0.220 120.247 120.400 0.111 0.000 2.587 217 D HA 0.154 4.795 4.640 0.001 0.000 0.233 217 D C -0.483 175.890 176.300 0.121 0.000 1.213 217 D CA -0.319 53.740 54.000 0.099 0.000 0.827 217 D CB -0.149 40.696 40.800 0.075 0.000 1.006 217 D HN -0.070 nan 8.370 nan 0.000 0.490 218 K N -0.440 120.055 120.400 0.157 0.000 3.077 218 K HA -0.197 4.123 4.320 0.001 0.000 0.264 218 K C 0.243 176.977 176.600 0.223 0.000 1.008 218 K CA 1.158 57.568 56.287 0.205 0.000 0.740 218 K CB -2.510 30.104 32.500 0.191 0.000 1.273 218 K HN 0.583 nan 8.250 nan 0.000 0.477 219 T N -3.045 111.623 114.554 0.190 0.000 3.091 219 T HA 0.302 4.653 4.350 0.001 0.000 0.277 219 T C -0.271 174.616 174.700 0.311 0.000 0.996 219 T CA -0.399 61.824 62.100 0.205 0.000 0.897 219 T CB 0.141 69.109 68.868 0.167 0.000 1.109 219 T HN 0.200 nan 8.240 nan 0.000 0.534 220 F N 1.612 121.603 119.950 0.068 0.000 2.671 220 F HA 0.627 5.154 4.527 0.001 0.000 0.332 220 F C -1.387 174.476 175.800 0.104 0.000 1.189 220 F CA -2.029 56.050 58.000 0.132 0.000 0.988 220 F CB 1.504 40.659 39.000 0.259 0.000 1.258 220 F HN 0.041 nan 8.300 nan 0.000 0.471 221 L N 6.191 127.270 121.223 -0.242 0.000 2.317 221 L HA 0.755 5.096 4.340 0.001 0.000 0.281 221 L C -1.237 175.456 176.870 -0.295 0.000 1.024 221 L CA -0.934 53.724 54.840 -0.304 0.000 0.810 221 L CB 1.897 43.623 42.059 -0.554 0.000 1.240 221 L HN 0.319 nan 8.230 nan 0.000 0.427 222 V N 2.924 122.867 119.914 0.047 0.000 2.525 222 V HA 0.357 4.478 4.120 0.001 0.000 0.299 222 V C -1.151 175.145 176.094 0.337 0.000 1.034 222 V CA -0.592 61.733 62.300 0.042 0.000 0.863 222 V CB 1.946 33.782 31.823 0.021 0.000 0.999 222 V HN 0.584 nan 8.190 nan 0.000 0.423 223 W N 5.545 126.896 121.300 0.086 0.000 2.349 223 W HA 0.623 5.284 4.660 0.001 0.000 0.309 223 W C -0.229 176.332 176.519 0.070 0.000 1.083 223 W CA -1.510 55.922 57.345 0.144 0.000 1.224 223 W CB 1.266 30.704 29.460 -0.037 0.000 1.256 223 W HN 0.340 nan 8.180 nan 0.000 0.461 224 I N 5.562 126.371 120.570 0.399 0.000 2.312 224 I HA 0.074 4.245 4.170 0.001 0.000 0.290 224 I C 0.335 176.550 176.117 0.164 0.000 1.008 224 I CA -0.299 61.139 61.300 0.230 0.000 1.226 224 I CB 0.640 38.782 38.000 0.237 0.000 1.371 224 I HN 0.432 nan 8.210 nan 0.000 0.468 225 N N 3.548 122.303 118.700 0.092 0.000 2.869 225 N HA -0.171 4.569 4.740 0.001 0.000 0.249 225 N C 0.742 176.267 175.510 0.026 0.000 1.104 225 N CA 0.871 53.960 53.050 0.065 0.000 0.760 225 N CB -0.600 37.907 38.487 0.033 0.000 1.108 225 N HN 0.731 nan 8.380 nan 0.000 0.555 226 E N 1.152 121.319 120.200 -0.055 0.000 2.179 226 E HA -0.062 4.289 4.350 0.001 0.000 0.236 226 E C 0.919 177.553 176.600 0.056 0.000 0.843 226 E CA 0.988 57.323 56.400 -0.108 0.000 1.245 226 E CB 0.018 29.359 29.700 -0.599 0.000 1.113 226 E HN 0.525 nan 8.360 nan 0.000 0.548 227 E N 0.480 120.693 120.200 0.021 0.000 2.423 227 E HA 0.200 4.550 4.350 0.001 0.000 0.198 227 E C -0.747 175.870 176.600 0.029 0.000 1.038 227 E CA -0.180 56.250 56.400 0.050 0.000 1.011 227 E CB 0.512 30.242 29.700 0.050 0.000 1.118 227 E HN 0.031 nan 8.360 nan 0.000 0.451 228 D N -1.304 119.109 120.400 0.021 0.000 2.884 228 D HA 0.026 4.667 4.640 0.001 0.000 0.255 228 D C 0.039 176.366 176.300 0.044 0.000 1.142 228 D CA -0.561 53.432 54.000 -0.012 0.000 0.726 228 D CB 0.568 41.358 40.800 -0.017 0.000 1.436 228 D HN -0.045 nan 8.370 nan 0.000 0.441 229 H N 0.332 119.389 119.070 -0.022 0.000 2.289 229 H HA -0.071 4.486 4.556 0.001 0.000 0.294 229 H C 0.760 176.064 175.328 -0.040 0.000 1.095 229 H CA 2.191 58.218 56.048 -0.035 0.000 1.256 229 H CB 0.009 29.745 29.762 -0.042 0.000 1.359 229 H HN 0.453 nan 8.280 nan 0.000 0.487 230 T N -0.730 113.868 114.554 0.074 0.000 2.893 230 T HA 0.649 5.000 4.350 0.001 0.000 0.293 230 T C -0.414 174.267 174.700 -0.031 0.000 1.027 230 T CA -1.223 60.879 62.100 0.004 0.000 0.988 230 T CB 2.888 71.714 68.868 -0.070 0.000 1.043 230 T HN -0.045 nan 8.240 nan 0.000 0.461 231 R N 2.048 122.547 120.500 -0.002 0.000 2.343 231 R HA 0.653 4.994 4.340 0.001 0.000 0.320 231 R C -0.998 175.209 176.300 -0.155 0.000 0.956 231 R CA -0.804 55.259 56.100 -0.062 0.000 0.836 231 R CB 1.598 31.892 30.300 -0.009 0.000 1.151 231 R HN 0.645 nan 8.270 nan 0.000 0.450 232 V N 5.043 124.844 119.914 -0.188 0.000 2.459 232 V HA 0.571 4.692 4.120 0.001 0.000 0.295 232 V C 0.338 176.319 176.094 -0.188 0.000 1.029 232 V CA -0.707 61.423 62.300 -0.284 0.000 0.874 232 V CB 2.078 33.706 31.823 -0.325 0.000 0.985 232 V HN 0.582 nan 8.190 nan 0.000 0.438 233 I N 3.240 123.624 120.570 -0.309 0.000 2.500 233 I HA 0.346 4.517 4.170 0.001 0.000 0.286 233 I C -0.324 175.781 176.117 -0.018 0.000 1.063 233 I CA -0.147 61.062 61.300 -0.150 0.000 1.062 233 I CB 2.135 39.946 38.000 -0.315 0.000 1.223 233 I HN 0.608 nan 8.210 nan 0.000 0.435 234 S N 8.881 124.748 115.700 0.278 0.000 2.438 234 S HA 0.736 5.207 4.470 0.001 0.000 0.316 234 S C -0.491 174.223 174.600 0.190 0.000 1.084 234 S CA -0.644 57.791 58.200 0.392 0.000 1.107 234 S CB 0.542 64.087 63.200 0.575 0.000 0.981 234 S HN 0.609 nan 8.310 nan 0.000 0.466 235 M N 3.825 123.518 119.600 0.155 0.000 2.501 235 M HA 0.665 5.146 4.480 0.001 0.000 0.293 235 M C -1.594 174.779 176.300 0.122 0.000 1.192 235 M CA -0.414 54.947 55.300 0.103 0.000 0.886 235 M CB 1.866 34.503 32.600 0.062 0.000 1.710 235 M HN 0.680 nan 8.290 nan 0.000 0.457 236 E N 1.659 121.919 120.200 0.099 0.000 2.390 236 E HA 0.440 4.790 4.350 0.001 0.000 0.277 236 E C -1.717 174.933 176.600 0.084 0.000 0.939 236 E CA -0.691 55.768 56.400 0.099 0.000 0.769 236 E CB 3.343 33.100 29.700 0.096 0.000 1.251 236 E HN 0.793 nan 8.360 nan 0.000 0.450 237 K N 0.655 121.104 120.400 0.082 0.000 2.168 237 K HA 0.512 4.833 4.320 0.001 0.000 0.258 237 K C 0.368 177.017 176.600 0.082 0.000 1.010 237 K CA 1.053 57.386 56.287 0.077 0.000 0.929 237 K CB 0.890 33.432 32.500 0.070 0.000 0.998 237 K HN 0.723 nan 8.250 nan 0.000 0.479 238 G N 0.584 109.439 108.800 0.090 0.000 2.488 238 G HA2 -0.168 3.793 3.960 0.001 0.000 0.237 238 G HA3 -0.168 3.793 3.960 0.001 0.000 0.237 238 G C 0.267 175.260 174.900 0.154 0.000 1.209 238 G CA -0.232 44.929 45.100 0.102 0.000 0.929 238 G HN 0.931 nan 8.290 nan 0.000 0.578 239 G N -0.670 108.229 108.800 0.164 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 0.112 175.043 174.900 0.051 0.000 0.958 239 G CA 0.905 46.176 45.100 0.285 0.000 0.749 239 G HN 0.866 nan 8.290 nan 0.000 0.356 240 N N 1.558 120.271 118.700 0.022 0.000 3.178 240 N HA 0.089 4.830 4.740 0.001 0.000 0.300 240 N C 1.671 177.146 175.510 -0.059 0.000 1.242 240 N CA -0.419 52.605 53.050 -0.043 0.000 1.192 240 N CB 0.430 38.919 38.487 0.004 0.000 1.463 240 N HN 0.221 nan 8.380 nan 0.000 0.539 241 M N 1.876 121.360 119.600 -0.194 0.000 2.108 241 M HA -0.162 4.319 4.480 0.001 0.000 0.261 241 M C 1.867 178.151 176.300 -0.026 0.000 1.066 241 M CA 1.737 56.962 55.300 -0.125 0.000 1.107 241 M CB -0.161 32.245 32.600 -0.323 0.000 1.356 241 M HN 0.371 nan 8.290 nan 0.000 0.406 242 K N -0.691 119.681 120.400 -0.047 0.000 2.097 242 K HA -0.228 4.093 4.320 0.001 0.000 0.206 242 K C 2.325 178.978 176.600 0.090 0.000 1.049 242 K CA 1.677 57.995 56.287 0.052 0.000 0.933 242 K CB -0.232 32.280 32.500 0.021 0.000 0.717 242 K HN 0.440 nan 8.250 nan 0.000 0.442 243 R N 0.227 120.758 120.500 0.052 0.000 2.073 243 R HA -0.065 4.276 4.340 0.001 0.000 0.229 243 R C 2.068 178.423 176.300 0.093 0.000 1.120 243 R CA 1.180 57.315 56.100 0.057 0.000 0.967 243 R CB -0.166 30.158 30.300 0.039 0.000 0.862 243 R HN 0.049 nan 8.270 nan 0.000 0.436 244 V N 1.080 121.059 119.914 0.107 0.000 2.282 244 V HA -0.283 3.837 4.120 0.001 0.000 0.249 244 V C 2.134 178.369 176.094 0.235 0.000 1.057 244 V CA 2.038 64.427 62.300 0.148 0.000 1.032 244 V CB -0.704 31.189 31.823 0.117 0.000 0.645 244 V HN 0.335 nan 8.190 nan 0.000 0.447 245 F N 0.996 120.959 119.950 0.022 0.000 2.146 245 F HA -0.095 4.433 4.527 0.001 0.000 0.298 245 F C 2.398 178.270 175.800 0.120 0.000 1.096 245 F CA 1.708 59.730 58.000 0.036 0.000 1.275 245 F CB -0.483 38.509 39.000 -0.013 0.000 1.008 245 F HN 0.255 nan 8.300 nan 0.000 0.480 246 E N -0.381 119.852 120.200 0.055 0.000 2.209 246 E HA -0.253 4.098 4.350 0.001 0.000 0.196 246 E C 2.267 178.832 176.600 -0.059 0.000 0.993 246 E CA 1.050 57.405 56.400 -0.074 0.000 0.819 246 E CB -0.126 29.560 29.700 -0.023 0.000 0.745 246 E HN 0.374 nan 8.360 nan 0.000 0.477 247 R N -0.129 120.383 120.500 0.020 0.000 2.112 247 R HA -0.052 4.289 4.340 0.001 0.000 0.216 247 R C 2.109 178.402 176.300 -0.010 0.000 1.080 247 R CA 0.363 56.440 56.100 -0.039 0.000 0.996 247 R CB -0.201 30.085 30.300 -0.024 0.000 0.902 247 R HN 0.107 nan 8.270 nan 0.000 0.449 248 F N 1.033 120.997 119.950 0.024 0.000 2.065 248 F HA -0.311 4.217 4.527 0.001 0.000 0.298 248 F C 1.982 177.802 175.800 0.033 0.000 1.112 248 F CA 1.858 59.963 58.000 0.176 0.000 1.212 248 F CB -0.513 38.655 39.000 0.281 0.000 0.975 248 F HN 0.057 nan 8.300 nan 0.000 0.476 249 C N 0.358 119.706 119.300 0.080 0.000 2.432 249 C HA -0.082 4.378 4.460 0.001 0.000 0.280 249 C C 2.780 177.680 174.990 -0.149 0.000 1.353 249 C CA 1.223 60.160 59.018 -0.136 0.000 1.766 249 C CB -1.514 26.044 27.740 -0.302 0.000 1.924 249 C HN 0.533 nan 8.230 nan 0.000 0.509 250 R N 0.731 121.143 120.500 -0.146 0.000 2.100 250 R HA 0.009 4.349 4.340 0.001 0.000 0.220 250 R C 2.273 178.465 176.300 -0.181 0.000 1.091 250 R CA 1.518 57.526 56.100 -0.153 0.000 0.986 250 R CB -0.501 29.707 30.300 -0.152 0.000 0.888 250 R HN 0.490 nan 8.270 nan 0.000 0.444 251 G N 0.393 109.028 108.800 -0.275 0.000 2.430 251 G HA2 -0.149 3.812 3.960 0.001 0.000 0.216 251 G HA3 -0.149 3.812 3.960 0.001 0.000 0.216 251 G C 1.353 176.242 174.900 -0.019 0.000 1.146 251 G CA 0.180 45.115 45.100 -0.276 0.000 0.793 251 G HN 0.202 nan 8.290 nan 0.000 0.537 252 L N -0.317 120.870 121.223 -0.060 0.000 2.141 252 L HA 0.036 4.376 4.340 0.001 0.000 0.209 252 L C 2.842 179.699 176.870 -0.021 0.000 1.094 252 L CA 0.961 55.755 54.840 -0.076 0.000 0.763 252 L CB -0.103 41.777 42.059 -0.298 0.000 0.908 252 L HN 0.167 nan 8.230 nan 0.000 0.437 253 K N -0.744 119.618 120.400 -0.063 0.000 2.243 253 K HA -0.143 4.178 4.320 0.001 0.000 0.201 253 K C 1.852 178.413 176.600 -0.065 0.000 1.051 253 K CA 0.580 56.834 56.287 -0.055 0.000 0.970 253 K CB 0.227 32.687 32.500 -0.068 0.000 0.755 253 K HN 0.033 nan 8.250 nan 0.000 0.465 254 E N 0.614 120.773 120.200 -0.069 0.000 2.190 254 E HA -0.044 4.307 4.350 0.001 0.000 0.191 254 E C 1.664 178.218 176.600 -0.077 0.000 0.978 254 E CA 0.508 56.865 56.400 -0.072 0.000 0.839 254 E CB 0.177 29.832 29.700 -0.074 0.000 0.787 254 E HN -0.084 nan 8.360 nan 0.000 0.473 255 V N 0.855 120.734 119.914 -0.058 0.000 2.307 255 V HA -0.196 3.925 4.120 0.001 0.000 0.245 255 V C 2.380 178.385 176.094 -0.147 0.000 1.045 255 V CA 2.131 64.390 62.300 -0.069 0.000 1.024 255 V CB -0.469 31.363 31.823 0.013 0.000 0.651 255 V HN 0.384 nan 8.190 nan 0.000 0.449 256 E N 0.217 120.312 120.200 -0.176 0.000 2.160 256 E HA -0.285 4.065 4.350 0.001 0.000 0.195 256 E C 2.403 178.839 176.600 -0.274 0.000 0.991 256 E CA 1.409 57.551 56.400 -0.430 0.000 0.810 256 E CB -0.120 29.390 29.700 -0.316 0.000 0.742 256 E HN 0.459 nan 8.360 nan 0.000 0.466 257 R N 0.127 120.530 120.500 -0.161 0.000 2.073 257 R HA -0.129 4.211 4.340 0.001 0.000 0.234 257 R C 2.316 178.548 176.300 -0.112 0.000 1.134 257 R CA 1.436 57.464 56.100 -0.120 0.000 0.952 257 R CB -0.158 30.089 30.300 -0.088 0.000 0.850 257 R HN 0.252 nan 8.270 nan 0.000 0.433 258 L N 0.906 122.061 121.223 -0.113 0.000 2.313 258 L HA -0.035 4.306 4.340 0.001 0.000 0.214 258 L C 2.311 179.131 176.870 -0.084 0.000 1.119 258 L CA 0.540 55.326 54.840 -0.090 0.000 0.809 258 L CB -0.206 41.800 42.059 -0.089 0.000 0.933 258 L HN 0.347 nan 8.230 nan 0.000 0.449 259 I N -3.088 117.407 120.570 -0.125 0.000 2.406 259 I HA -0.142 4.029 4.170 0.001 0.000 0.249 259 I C 2.323 178.433 176.117 -0.012 0.000 1.122 259 I CA 1.133 62.391 61.300 -0.070 0.000 1.431 259 I CB -0.383 37.523 38.000 -0.157 0.000 1.087 259 I HN 0.032 nan 8.210 nan 0.000 0.424 260 K N 1.024 121.368 120.400 -0.095 0.000 2.209 260 K HA -0.179 4.142 4.320 0.001 0.000 0.204 260 K C 2.084 178.655 176.600 -0.050 0.000 1.048 260 K CA 1.507 57.751 56.287 -0.073 0.000 0.940 260 K CB -0.094 32.342 32.500 -0.107 0.000 0.729 260 K HN 0.473 nan 8.250 nan 0.000 0.451 261 E N 0.332 120.505 120.200 -0.045 0.000 2.150 261 E HA -0.131 4.220 4.350 0.001 0.000 0.193 261 E C 1.458 178.047 176.600 -0.019 0.000 0.985 261 E CA 0.754 57.132 56.400 -0.036 0.000 0.814 261 E CB 0.355 30.033 29.700 -0.037 0.000 0.752 261 E HN 0.118 nan 8.360 nan 0.000 0.466 262 R N -1.359 119.151 120.500 0.018 0.000 2.312 262 R HA 0.152 4.493 4.340 0.001 0.000 0.205 262 R C 1.147 177.449 176.300 0.005 0.000 0.904 262 R CA 0.813 56.942 56.100 0.048 0.000 1.052 262 R CB 1.290 31.667 30.300 0.128 0.000 1.014 262 R HN 0.286 nan 8.270 nan 0.000 0.503 263 G N 0.044 108.825 108.800 -0.031 0.000 2.205 263 G HA2 -0.174 3.787 3.960 0.001 0.000 0.180 263 G HA3 -0.174 3.787 3.960 0.001 0.000 0.180 263 G C -0.596 174.157 174.900 -0.246 0.000 1.004 263 G CA -0.642 44.350 45.100 -0.180 0.000 0.670 263 G HN 0.175 nan 8.290 nan 0.000 0.496 264 W N 1.277 122.529 121.300 -0.080 0.000 2.516 264 W HA 0.737 5.398 4.660 0.001 0.000 0.343 264 W C 0.559 177.016 176.519 -0.104 0.000 1.094 264 W CA -0.648 56.654 57.345 -0.071 0.000 1.250 264 W CB 0.910 30.327 29.460 -0.072 0.000 1.308 264 W HN 0.100 nan 8.180 nan 0.000 0.588 265 E N 0.831 121.153 120.200 0.203 0.000 2.299 265 E HA 0.459 4.810 4.350 0.001 0.000 0.260 265 E C -1.246 175.486 176.600 0.220 0.000 0.944 265 E CA -1.207 55.248 56.400 0.090 0.000 0.815 265 E CB 1.469 31.228 29.700 0.098 0.000 1.252 265 E HN 0.027 nan 8.360 nan 0.000 0.418 266 F N 1.123 121.176 119.950 0.172 0.000 2.384 266 F HA 0.267 4.795 4.527 0.001 0.000 0.338 266 F C 0.741 176.687 175.800 0.244 0.000 1.103 266 F CA -0.779 57.351 58.000 0.217 0.000 1.157 266 F CB 0.417 39.589 39.000 0.287 0.000 1.167 266 F HN 0.218 nan 8.300 nan 0.000 0.529 267 M N 3.167 123.018 119.600 0.419 0.000 2.246 267 M HA 0.076 4.557 4.480 0.001 0.000 0.350 267 M C -0.959 175.521 176.300 0.299 0.000 1.406 267 M CA 0.786 56.251 55.300 0.275 0.000 1.089 267 M CB 0.294 32.995 32.600 0.169 0.000 1.782 267 M HN 0.717 nan 8.290 nan 0.000 0.457 268 W N 5.173 126.459 121.300 -0.022 0.000 3.479 268 W HA 0.444 5.105 4.660 0.001 0.000 0.304 268 W C -1.763 174.654 176.519 -0.170 0.000 1.243 268 W CA -0.559 56.660 57.345 -0.210 0.000 1.202 268 W CB 1.195 30.426 29.460 -0.382 0.000 1.346 268 W HN 0.746 nan 8.180 nan 0.000 0.539 269 N N 1.252 119.297 118.700 -1.092 0.000 2.525 269 N HA 0.304 5.045 4.740 0.001 0.000 0.270 269 N C 0.085 174.682 175.510 -1.522 0.000 1.321 269 N CA -0.391 52.081 53.050 -0.964 0.000 0.797 269 N CB 1.544 39.753 38.487 -0.463 0.000 1.529 269 N HN 0.562 nan 8.380 nan 0.000 0.491 270 E N -0.209 119.463 120.200 -0.880 0.000 2.285 270 E HA -0.140 4.211 4.350 0.001 0.000 0.194 270 E C 1.133 177.497 176.600 -0.393 0.000 0.997 270 E CA 0.696 56.733 56.400 -0.605 0.000 0.845 270 E CB -0.132 29.483 29.700 -0.142 0.000 0.782 270 E HN 0.734 nan 8.360 nan 0.000 0.491 271 R N 0.493 120.785 120.500 -0.348 0.000 2.265 271 R HA 0.209 4.550 4.340 0.001 0.000 0.194 271 R C 1.650 177.831 176.300 -0.198 0.000 0.931 271 R CA 0.337 56.322 56.100 -0.191 0.000 1.032 271 R CB 0.037 30.250 30.300 -0.144 0.000 0.980 271 R HN 0.179 nan 8.270 nan 0.000 0.497 272 L N 0.049 121.012 121.223 -0.434 0.000 2.781 272 L HA 0.401 4.742 4.340 0.001 0.000 0.245 272 L C 0.931 177.356 176.870 -0.743 0.000 1.118 272 L CA 0.177 54.709 54.840 -0.514 0.000 0.918 272 L CB 0.601 42.325 42.059 -0.559 0.000 1.246 272 L HN 0.518 nan 8.230 nan 0.000 0.526 273 G N 0.324 108.562 108.800 -0.937 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 -0.523 173.803 174.900 -0.958 0.000 1.175 273 G CA -0.164 44.325 45.100 -1.018 0.000 0.962 273 G HN 0.069 nan 8.290 nan 0.000 0.560 274 Y N 0.867 120.979 120.300 -0.314 0.000 2.539 274 Y HA 0.435 4.986 4.550 0.002 0.000 0.352 274 Y C 1.177 176.941 175.900 -0.228 0.000 1.004 274 Y CA -0.105 57.940 58.100 -0.091 0.000 1.278 274 Y CB 0.914 39.402 38.460 0.048 0.000 1.136 274 Y HN 0.416 nan 8.280 nan 0.000 0.528 275 V N 6.871 126.712 119.914 -0.121 0.000 2.485 275 V HA 0.037 4.157 4.120 0.001 0.000 0.287 275 V C 0.249 176.290 176.094 -0.088 0.000 1.022 275 V CA 0.225 62.395 62.300 -0.217 0.000 1.067 275 V CB -0.205 31.505 31.823 -0.190 0.000 0.967 275 V HN 0.593 nan 8.190 nan 0.000 0.479 276 L N 3.398 124.563 121.223 -0.097 0.000 2.277 276 L HA 0.437 4.778 4.340 0.001 0.000 0.254 276 L C 1.425 178.337 176.870 0.069 0.000 1.044 276 L CA -0.388 54.436 54.840 -0.026 0.000 0.842 276 L CB 2.059 44.100 42.059 -0.030 0.000 1.422 276 L HN 0.585 nan 8.230 nan 0.000 0.422 277 T N -1.996 112.581 114.554 0.039 0.000 2.951 277 T HA -0.072 4.279 4.350 0.001 0.000 0.268 277 T C 0.456 175.243 174.700 0.145 0.000 1.073 277 T CA 0.479 62.620 62.100 0.067 0.000 1.134 277 T CB -0.063 68.797 68.868 -0.012 0.000 0.884 277 T HN 0.427 nan 8.240 nan 0.000 0.479 278 C N 2.240 121.625 119.300 0.142 0.000 2.303 278 C HA 0.623 5.084 4.460 0.001 0.000 0.326 278 C C -1.329 173.801 174.990 0.234 0.000 1.285 278 C CA -2.039 57.085 59.018 0.178 0.000 1.675 278 C CB 1.307 29.116 27.740 0.116 0.000 2.289 278 C HN 0.318 nan 8.230 nan 0.000 0.512 279 P HA -0.150 nan 4.420 nan 0.000 0.217 279 P C 1.596 179.108 177.300 0.353 0.000 1.148 279 P CA 1.979 65.309 63.100 0.384 0.000 0.828 279 P CB 0.061 32.045 31.700 0.474 0.000 0.783 280 S N -1.886 113.973 115.700 0.265 0.000 2.469 280 S HA -0.085 4.386 4.470 0.001 0.000 0.238 280 S C 1.363 176.149 174.600 0.310 0.000 0.998 280 S CA 1.036 59.388 58.200 0.253 0.000 0.957 280 S CB -0.955 62.297 63.200 0.088 0.000 0.764 280 S HN 0.087 nan 8.310 nan 0.000 0.514 281 N N 0.785 119.583 118.700 0.163 0.000 2.273 281 N HA 0.388 5.129 4.740 0.001 0.000 0.231 281 N C -0.502 174.991 175.510 -0.028 0.000 1.134 281 N CA -0.228 52.866 53.050 0.074 0.000 0.856 281 N CB 0.015 38.532 38.487 0.050 0.000 1.068 281 N HN 0.230 nan 8.380 nan 0.000 0.510 282 L N -0.443 120.712 121.223 -0.113 0.000 2.464 282 L HA 0.354 4.695 4.340 0.001 0.000 0.224 282 L C 2.028 178.668 176.870 -0.383 0.000 1.219 282 L CA 0.959 55.617 54.840 -0.303 0.000 0.831 282 L CB -0.772 41.036 42.059 -0.418 0.000 1.284 282 L HN 0.432 nan 8.230 nan 0.000 0.522 283 G N -0.145 108.314 108.800 -0.570 0.000 3.729 283 G HA2 -0.434 3.527 3.960 0.001 0.000 0.327 283 G HA3 -0.434 3.527 3.960 0.001 0.000 0.327 283 G C 0.912 175.638 174.900 -0.290 0.000 1.293 283 G CA 1.590 46.184 45.100 -0.844 0.000 1.011 283 G HN 0.897 nan 8.290 nan 0.000 0.673 284 T N -1.577 112.970 114.554 -0.012 0.000 3.000 284 T HA 0.449 4.800 4.350 0.001 0.000 0.248 284 T C 2.662 177.431 174.700 0.116 0.000 1.034 284 T CA 1.662 63.874 62.100 0.187 0.000 1.060 284 T CB 0.309 69.293 68.868 0.194 0.000 0.983 284 T HN 2.587 nan 8.240 nan 0.000 0.482 285 G N 1.553 110.376 108.800 0.039 0.000 2.212 285 G HA2 -0.246 3.714 3.960 0.001 0.000 0.267 285 G HA3 -0.246 3.714 3.960 0.001 0.000 0.267 285 G C -0.111 174.820 174.900 0.050 0.000 1.002 285 G CA 0.641 45.758 45.100 0.027 0.000 0.729 285 G HN 0.789 nan 8.290 nan 0.000 0.517 286 L N -0.416 120.844 121.223 0.063 0.000 2.307 286 L HA 0.796 5.137 4.340 0.001 0.000 0.282 286 L C 0.564 177.435 176.870 0.001 0.000 1.051 286 L CA -0.905 53.964 54.840 0.049 0.000 0.804 286 L CB 1.114 43.205 42.059 0.054 0.000 1.197 286 L HN 0.110 nan 8.230 nan 0.000 0.431 287 R N 4.493 124.974 120.500 -0.033 0.000 2.607 287 R HA 0.523 4.864 4.340 0.001 0.000 0.278 287 R C -1.260 174.990 176.300 -0.084 0.000 1.637 287 R CA -0.506 55.569 56.100 -0.042 0.000 1.325 287 R CB 1.272 31.561 30.300 -0.018 0.000 1.211 287 R HN 0.748 nan 8.270 nan 0.000 0.565 288 A N 1.593 124.347 122.820 -0.110 0.000 2.289 288 A HA 0.761 5.082 4.320 0.001 0.000 0.298 288 A C -0.047 177.502 177.584 -0.058 0.000 1.208 288 A CA -0.193 51.770 52.037 -0.124 0.000 0.845 288 A CB 1.249 20.137 19.000 -0.186 0.000 1.125 288 A HN 0.729 nan 8.150 nan 0.000 0.517 289 G N -0.140 108.639 108.800 -0.036 0.000 2.660 289 G HA2 0.708 4.668 3.960 0.001 0.000 0.290 289 G HA3 0.708 4.668 3.960 0.001 0.000 0.290 289 G C -1.065 173.826 174.900 -0.016 0.000 1.432 289 G CA 0.139 45.228 45.100 -0.017 0.000 0.807 289 G HN 1.851 nan 8.290 nan 0.000 0.485 290 V N -2.690 117.215 119.914 -0.015 0.000 2.971 290 V HA 0.619 4.740 4.120 0.001 0.000 0.309 290 V C -0.845 175.319 176.094 0.117 0.000 1.130 290 V CA -1.176 61.107 62.300 -0.029 0.000 0.964 290 V CB 1.619 33.327 31.823 -0.191 0.000 1.029 290 V HN 0.873 nan 8.190 nan 0.000 0.427 291 H N 1.999 121.087 119.070 0.029 0.000 2.872 291 H HA 0.588 5.145 4.556 0.001 0.000 0.273 291 H C -0.134 175.226 175.328 0.053 0.000 1.205 291 H CA -0.664 55.419 56.048 0.058 0.000 1.342 291 H CB 1.412 31.212 29.762 0.063 0.000 1.469 291 H HN 0.744 nan 8.280 nan 0.000 0.487 292 V N 1.746 121.770 119.914 0.184 0.000 2.617 292 V HA 0.266 4.387 4.120 0.001 0.000 0.298 292 V C 0.265 176.391 176.094 0.052 0.000 1.048 292 V CA -1.101 61.264 62.300 0.109 0.000 0.964 292 V CB 1.842 33.718 31.823 0.089 0.000 1.004 292 V HN 0.587 nan 8.190 nan 0.000 0.466 293 K N 2.947 123.355 120.400 0.013 0.000 2.264 293 K HA 0.630 4.951 4.320 0.001 0.000 0.277 293 K C -0.801 175.677 176.600 -0.204 0.000 1.067 293 K CA -0.365 55.871 56.287 -0.085 0.000 0.900 293 K CB 0.627 33.132 32.500 0.009 0.000 1.124 293 K HN 0.757 nan 8.250 nan 0.000 0.469 294 L N 7.180 128.205 121.223 -0.330 0.000 2.725 294 L HA 0.231 4.572 4.340 0.001 0.000 0.270 294 L C -1.758 174.857 176.870 -0.426 0.000 1.422 294 L CA -1.215 53.399 54.840 -0.376 0.000 0.770 294 L CB 1.193 43.083 42.059 -0.282 0.000 1.081 294 L HN 0.524 nan 8.230 nan 0.000 0.527 295 P HA -0.129 nan 4.420 nan 0.000 0.217 295 P C 1.347 178.499 177.300 -0.247 0.000 1.150 295 P CA 1.161 64.094 63.100 -0.279 0.000 0.832 295 P CB 0.479 32.062 31.700 -0.194 0.000 0.787 296 R N -0.397 119.962 120.500 -0.235 0.000 2.055 296 R HA 0.014 4.355 4.340 0.001 0.000 0.228 296 R C 2.422 178.587 176.300 -0.225 0.000 1.143 296 R CA 0.808 56.794 56.100 -0.191 0.000 0.945 296 R CB -1.791 28.412 30.300 -0.161 0.000 0.841 296 R HN 0.086 nan 8.270 nan 0.000 0.429 297 L N 0.501 121.547 121.223 -0.294 0.000 2.191 297 L HA -0.087 4.253 4.340 0.001 0.000 0.212 297 L C 2.066 178.565 176.870 -0.618 0.000 1.103 297 L CA 1.622 56.247 54.840 -0.359 0.000 0.769 297 L CB -0.799 41.047 42.059 -0.355 0.000 0.908 297 L HN 0.185 nan 8.230 nan 0.000 0.438 298 S N -1.006 114.315 115.700 -0.631 0.000 2.368 298 S HA -0.160 4.311 4.470 0.001 0.000 0.225 298 S C 1.961 176.441 174.600 -0.200 0.000 1.030 298 S CA 1.230 59.117 58.200 -0.523 0.000 0.999 298 S CB -0.123 62.855 63.200 -0.370 0.000 0.844 298 S HN 0.394 nan 8.310 nan 0.000 0.459 299 K N 1.558 121.860 120.400 -0.163 0.000 2.243 299 K HA 0.184 4.505 4.320 0.001 0.000 0.201 299 K C 0.538 177.117 176.600 -0.036 0.000 1.051 299 K CA 0.093 56.337 56.287 -0.072 0.000 0.970 299 K CB -0.812 31.644 32.500 -0.074 0.000 0.755 299 K HN 0.417 nan 8.250 nan 0.000 0.465 300 D N 2.484 122.852 120.400 -0.054 0.000 2.425 300 D HA -0.011 4.630 4.640 0.001 0.000 0.247 300 D C -1.695 174.642 176.300 0.062 0.000 1.147 300 D CA -1.305 52.694 54.000 -0.002 0.000 0.879 300 D CB 1.369 42.165 40.800 -0.007 0.000 1.179 300 D HN -0.038 nan 8.370 nan 0.000 0.456 301 P HA 0.082 nan 4.420 nan 0.000 0.253 301 P C 0.453 177.805 177.300 0.087 0.000 1.281 301 P CA 0.226 63.370 63.100 0.073 0.000 0.792 301 P CB 0.292 32.017 31.700 0.042 0.000 1.193 302 R N -2.287 118.278 120.500 0.109 0.000 2.397 302 R HA 0.183 4.523 4.340 0.001 0.000 0.241 302 R C 1.625 178.037 176.300 0.186 0.000 0.914 302 R CA -0.232 55.936 56.100 0.113 0.000 1.071 302 R CB -0.598 29.759 30.300 0.094 0.000 1.116 302 R HN -0.006 nan 8.270 nan 0.000 0.524 303 F N 2.848 122.813 119.950 0.026 0.000 2.043 303 F HA -0.108 4.420 4.527 0.001 0.000 0.297 303 F C -0.988 174.817 175.800 0.009 0.000 1.121 303 F CA 1.143 59.161 58.000 0.031 0.000 1.199 303 F CB -1.106 37.921 39.000 0.045 0.000 0.968 303 F HN -0.090 nan 8.300 nan 0.000 0.478 304 P HA -0.194 nan 4.420 nan 0.000 0.216 304 P C 1.731 178.958 177.300 -0.122 0.000 1.153 304 P CA 1.975 64.980 63.100 -0.158 0.000 0.858 304 P CB -0.114 31.548 31.700 -0.064 0.000 0.789 305 K N -0.635 119.740 120.400 -0.043 0.000 2.217 305 K HA 0.026 4.347 4.320 0.001 0.000 0.202 305 K C 2.024 178.594 176.600 -0.050 0.000 1.051 305 K CA 0.780 57.044 56.287 -0.040 0.000 0.952 305 K CB -0.663 31.832 32.500 -0.009 0.000 0.736 305 K HN 0.210 nan 8.250 nan 0.000 0.453 306 I N 0.565 121.121 120.570 -0.023 0.000 2.202 306 I HA -0.289 3.882 4.170 0.001 0.000 0.242 306 I C 2.091 178.141 176.117 -0.111 0.000 1.091 306 I CA 0.526 61.805 61.300 -0.036 0.000 1.368 306 I CB -0.180 37.879 38.000 0.099 0.000 1.058 306 I HN 0.019 nan 8.210 nan 0.000 0.410 307 L N 0.828 121.952 121.223 -0.165 0.000 1.990 307 L HA -0.278 4.062 4.340 0.001 0.000 0.213 307 L C 2.540 179.309 176.870 -0.169 0.000 1.072 307 L CA 1.919 56.619 54.840 -0.233 0.000 0.755 307 L CB -0.952 40.850 42.059 -0.428 0.000 0.889 307 L HN 0.284 nan 8.230 nan 0.000 0.432 308 E N -0.931 119.180 120.200 -0.149 0.000 2.085 308 E HA -0.257 4.094 4.350 0.001 0.000 0.194 308 E C 1.817 178.360 176.600 -0.094 0.000 0.994 308 E CA 1.479 57.813 56.400 -0.109 0.000 0.801 308 E CB 0.052 29.698 29.700 -0.090 0.000 0.743 308 E HN 0.497 nan 8.360 nan 0.000 0.453 309 N N -0.057 118.583 118.700 -0.100 0.000 2.270 309 N HA -0.041 4.700 4.740 0.001 0.000 0.181 309 N C 1.501 176.943 175.510 -0.114 0.000 1.016 309 N CA 0.614 53.605 53.050 -0.098 0.000 0.870 309 N CB 0.073 38.499 38.487 -0.102 0.000 0.979 309 N HN 0.163 nan 8.380 nan 0.000 0.431 310 L N 0.227 121.368 121.223 -0.137 0.000 2.554 310 L HA 0.198 4.539 4.340 0.001 0.000 0.226 310 L C 0.021 176.840 176.870 -0.086 0.000 1.137 310 L CA 0.150 54.910 54.840 -0.134 0.000 0.863 310 L CB -0.034 41.928 42.059 -0.162 0.000 0.985 310 L HN 0.158 nan 8.230 nan 0.000 0.451 311 R N -0.273 120.179 120.500 -0.080 0.000 3.532 311 R HA -0.150 4.191 4.340 0.001 0.000 0.284 311 R C -0.414 175.852 176.300 -0.057 0.000 1.140 311 R CA 0.334 56.400 56.100 -0.056 0.000 0.768 311 R CB -2.493 27.788 30.300 -0.031 0.000 1.252 311 R HN 0.316 nan 8.270 nan 0.000 0.454 312 L N -0.097 121.076 121.223 -0.084 0.000 2.421 312 L HA 0.552 4.893 4.340 0.001 0.000 0.267 312 L C 0.346 177.146 176.870 -0.117 0.000 1.036 312 L CA -0.840 53.946 54.840 -0.090 0.000 0.829 312 L CB 1.287 43.288 42.059 -0.098 0.000 1.437 312 L HN 0.175 nan 8.230 nan 0.000 0.488 313 Q N 1.028 120.751 119.800 -0.128 0.000 2.327 313 Q HA 0.289 4.630 4.340 0.001 0.000 0.265 313 Q C -1.744 174.153 176.000 -0.171 0.000 0.993 313 Q CA -0.781 54.938 55.803 -0.141 0.000 0.885 313 Q CB 2.415 31.102 28.738 -0.085 0.000 1.379 313 Q HN 0.464 nan 8.270 nan 0.000 0.408 314 K N 2.849 123.110 120.400 -0.232 0.000 2.172 314 K HA 0.453 4.774 4.320 0.001 0.000 0.276 314 K C -0.915 175.566 176.600 -0.198 0.000 1.013 314 K CA -0.393 55.715 56.287 -0.299 0.000 0.913 314 K CB 0.894 33.144 32.500 -0.417 0.000 1.055 314 K HN 0.595 nan 8.250 nan 0.000 0.461 315 R N 2.097 122.490 120.500 -0.178 0.000 2.680 315 R HA 0.199 4.540 4.340 0.001 0.000 0.278 315 R C -0.690 175.575 176.300 -0.059 0.000 1.582 315 R CA -0.418 55.633 56.100 -0.082 0.000 1.177 315 R CB 1.686 31.972 30.300 -0.024 0.000 1.232 315 R HN 0.831 nan 8.270 nan 0.000 0.528 316 G N 1.906 110.678 108.800 -0.046 0.000 2.192 316 G HA2 -0.081 3.880 3.960 0.001 0.000 0.258 316 G HA3 -0.081 3.880 3.960 0.001 0.000 0.258 316 G C 0.544 175.453 174.900 0.015 0.000 1.185 316 G CA 0.096 45.213 45.100 0.029 0.000 0.976 316 G HN 0.519 nan 8.290 nan 0.000 0.446 317 T N 0.543 115.092 114.554 -0.008 0.000 2.761 317 T HA 0.419 4.770 4.350 0.001 0.000 0.262 317 T C 0.732 175.410 174.700 -0.037 0.000 0.968 317 T CA 0.053 62.105 62.100 -0.080 0.000 1.235 317 T CB 0.573 69.281 68.868 -0.267 0.000 0.925 317 T HN 1.222 nan 8.240 nan 0.000 0.545 318 G N 1.050 109.845 108.800 -0.008 0.000 3.743 318 G HA2 0.567 4.528 3.960 0.001 0.000 0.289 318 G HA3 0.567 4.528 3.960 0.001 0.000 0.289 318 G C 0.195 175.106 174.900 0.017 0.000 2.097 318 G CA -0.185 44.916 45.100 0.001 0.000 0.624 318 G HN 0.990 nan 8.290 nan 0.000 0.402 319 G N 0.027 108.839 108.800 0.020 0.000 2.652 319 G HA2 0.476 4.437 3.960 0.001 0.000 0.187 319 G HA3 0.476 4.437 3.960 0.001 0.000 0.187 319 G C 0.405 175.323 174.900 0.030 0.000 1.219 319 G CA 0.655 45.779 45.100 0.039 0.000 0.667 319 G HN 1.368 nan 8.290 nan 0.000 0.781 320 V N 0.718 120.641 119.914 0.015 0.000 2.498 320 V HA 0.676 4.797 4.120 0.001 0.000 0.279 320 V C -1.370 174.675 176.094 -0.082 0.000 1.048 320 V CA -0.883 61.392 62.300 -0.043 0.000 0.967 320 V CB 1.358 33.101 31.823 -0.133 0.000 0.988 320 V HN 0.096 nan 8.190 nan 0.000 0.473 321 D N 2.929 123.293 120.400 -0.061 0.000 2.185 321 D HA 0.731 5.372 4.640 0.001 0.000 0.247 321 D C -0.033 176.239 176.300 -0.046 0.000 1.027 321 D CA -0.101 53.871 54.000 -0.048 0.000 0.861 321 D CB 1.951 42.740 40.800 -0.017 0.000 1.202 321 D HN 0.868 nan 8.370 nan 0.000 0.453 322 T N 0.739 115.273 114.554 -0.033 0.000 3.905 322 T HA 0.520 4.871 4.350 0.001 0.000 0.227 322 T C 0.148 174.853 174.700 0.008 0.000 1.055 322 T CA -0.325 61.776 62.100 0.003 0.000 1.607 322 T CB 0.596 69.473 68.868 0.015 0.000 0.781 322 T HN 0.532 nan 8.240 nan 0.000 0.639 323 A N 0.374 123.196 122.820 0.004 0.000 2.745 323 A HA 0.071 4.392 4.320 0.001 0.000 0.296 323 A C 0.925 178.506 177.584 -0.006 0.000 1.500 323 A CA 0.551 52.589 52.037 0.001 0.000 0.766 323 A CB -2.068 16.936 19.000 0.008 0.000 1.030 323 A HN 1.657 nan 8.150 nan 0.000 0.489 324 A N -0.550 122.261 122.820 -0.015 0.000 2.366 324 A HA 0.589 4.910 4.320 0.001 0.000 0.249 324 A C 0.751 178.317 177.584 -0.029 0.000 1.084 324 A CA 0.393 52.415 52.037 -0.026 0.000 0.794 324 A CB 0.323 19.297 19.000 -0.042 0.000 1.034 324 A HN 1.476 nan 8.150 nan 0.000 0.491 325 V N 0.547 120.437 119.914 -0.039 0.000 3.083 325 V HA 0.380 4.501 4.120 0.001 0.000 0.306 325 V C 1.479 177.533 176.094 -0.067 0.000 1.077 325 V CA 0.360 62.630 62.300 -0.050 0.000 1.073 325 V CB 1.299 33.088 31.823 -0.057 0.000 1.081 325 V HN 1.103 nan 8.190 nan 0.000 0.474 326 A N 0.306 123.081 122.820 -0.075 0.000 2.291 326 A HA 0.097 4.417 4.320 0.001 0.000 0.220 326 A C 0.919 178.396 177.584 -0.179 0.000 1.262 326 A CA 0.363 52.347 52.037 -0.090 0.000 0.867 326 A CB -0.480 18.480 19.000 -0.068 0.000 0.888 326 A HN 0.871 nan 8.150 nan 0.000 0.487 327 D N -0.742 119.531 120.400 -0.212 0.000 2.498 327 D HA 0.114 4.755 4.640 0.001 0.000 0.223 327 D C 0.615 176.693 176.300 -0.370 0.000 1.125 327 D CA 0.316 54.108 54.000 -0.346 0.000 0.835 327 D CB 0.560 41.217 40.800 -0.238 0.000 1.086 327 D HN 0.311 nan 8.370 nan 0.000 0.510 328 V N 0.002 119.795 119.914 -0.201 0.000 2.572 328 V HA 0.291 4.412 4.120 0.001 0.000 0.291 328 V C -0.665 175.443 176.094 0.023 0.000 1.039 328 V CA -0.064 62.174 62.300 -0.103 0.000 1.055 328 V CB 0.289 32.058 31.823 -0.090 0.000 0.969 328 V HN -0.088 nan 8.190 nan 0.000 0.482 329 Y N 1.787 122.053 120.300 -0.057 0.000 2.457 329 Y HA 0.473 5.023 4.550 0.001 0.000 0.343 329 Y C -0.220 175.696 175.900 0.027 0.000 0.994 329 Y CA -1.707 56.387 58.100 -0.010 0.000 1.031 329 Y CB 2.084 40.581 38.460 0.062 0.000 1.246 329 Y HN 0.787 nan 8.280 nan 0.000 0.449 330 D N 4.333 124.816 120.400 0.139 0.000 2.411 330 D HA 0.268 4.909 4.640 0.001 0.000 0.225 330 D C -0.666 175.657 176.300 0.039 0.000 1.156 330 D CA 0.016 54.112 54.000 0.160 0.000 0.874 330 D CB 0.337 41.215 40.800 0.131 0.000 1.034 330 D HN 0.223 nan 8.370 nan 0.000 0.502 331 I N 2.986 123.590 120.570 0.057 0.000 2.339 331 I HA 0.219 4.390 4.170 0.001 0.000 0.290 331 I C 0.541 176.649 176.117 -0.015 0.000 0.994 331 I CA -0.481 60.812 61.300 -0.011 0.000 1.191 331 I CB 0.921 38.929 38.000 0.014 0.000 1.343 331 I HN 0.222 nan 8.210 nan 0.000 0.458 332 S N 5.718 121.398 115.700 -0.033 0.000 2.661 332 S HA 0.547 5.018 4.470 0.001 0.000 0.285 332 S C -0.552 174.028 174.600 -0.035 0.000 1.138 332 S CA -1.095 57.089 58.200 -0.027 0.000 0.855 332 S CB 2.092 65.282 63.200 -0.016 0.000 1.136 332 S HN 0.623 nan 8.310 nan 0.000 0.484 333 N N 0.894 119.576 118.700 -0.030 0.000 2.518 333 N HA 0.054 4.795 4.740 0.001 0.000 0.266 333 N C 0.508 176.010 175.510 -0.014 0.000 1.196 333 N CA -0.699 52.337 53.050 -0.024 0.000 0.947 333 N CB 0.826 39.299 38.487 -0.024 0.000 1.098 333 N HN 0.616 nan 8.380 nan 0.000 0.450 334 L N 0.530 121.747 121.223 -0.011 0.000 2.145 334 L HA 0.112 4.453 4.340 0.001 0.000 0.201 334 L C 0.029 176.918 176.870 0.032 0.000 1.075 334 L CA 1.251 56.090 54.840 -0.003 0.000 0.773 334 L CB -0.537 41.511 42.059 -0.018 0.000 0.936 334 L HN 0.537 nan 8.230 nan 0.000 0.451 335 D N 0.155 120.583 120.400 0.048 0.000 2.368 335 D HA 0.073 4.713 4.640 0.001 0.000 0.240 335 D C 0.642 176.999 176.300 0.095 0.000 1.169 335 D CA 0.169 54.225 54.000 0.094 0.000 0.906 335 D CB 1.514 42.376 40.800 0.102 0.000 1.187 335 D HN 0.076 nan 8.370 nan 0.000 0.435 336 R N -0.242 120.336 120.500 0.131 0.000 2.646 336 R HA 0.284 4.625 4.340 0.001 0.000 0.226 336 R C 1.537 177.826 176.300 -0.018 0.000 0.928 336 R CA 0.195 56.340 56.100 0.075 0.000 1.010 336 R CB 0.543 30.908 30.300 0.109 0.000 1.516 336 R HN 0.317 nan 8.270 nan 0.000 0.621 337 M N -1.571 117.979 119.600 -0.083 0.000 2.470 337 M HA 0.261 4.741 4.480 0.001 0.000 0.262 337 M C 1.699 177.845 176.300 -0.257 0.000 1.211 337 M CA 0.653 55.747 55.300 -0.343 0.000 1.125 337 M CB 0.802 32.920 32.600 -0.805 0.000 1.480 337 M HN 0.283 nan 8.290 nan 0.000 0.541 338 G N 1.588 110.377 108.800 -0.019 0.000 2.440 338 G HA2 -0.101 3.860 3.960 0.001 0.000 0.218 338 G HA3 -0.101 3.860 3.960 0.001 0.000 0.218 338 G C 0.881 175.806 174.900 0.041 0.000 1.154 338 G CA 0.582 45.738 45.100 0.094 0.000 0.767 338 G HN 0.306 nan 8.290 nan 0.000 0.552 339 R N -0.504 120.028 120.500 0.053 0.000 2.902 339 R HA 0.533 4.874 4.340 0.001 0.000 0.258 339 R C 0.103 176.398 176.300 -0.009 0.000 1.071 339 R CA -0.331 55.789 56.100 0.034 0.000 1.024 339 R CB 1.585 31.926 30.300 0.068 0.000 1.184 339 R HN 0.254 nan 8.270 nan 0.000 0.492 340 S N -0.096 115.600 115.700 -0.006 0.000 2.655 340 S HA 0.052 4.523 4.470 0.001 0.000 0.265 340 S C 0.925 175.588 174.600 0.105 0.000 1.240 340 S CA -0.663 57.556 58.200 0.032 0.000 0.986 340 S CB 0.818 64.050 63.200 0.054 0.000 0.985 340 S HN 0.642 nan 8.310 nan 0.000 0.562 341 E N 0.319 120.630 120.200 0.186 0.000 2.072 341 E HA -0.090 4.260 4.350 0.001 0.000 0.191 341 E C 2.138 178.816 176.600 0.129 0.000 0.985 341 E CA 0.878 57.406 56.400 0.212 0.000 0.801 341 E CB -0.917 29.019 29.700 0.393 0.000 0.750 341 E HN 0.438 nan 8.360 nan 0.000 0.452 342 V N 2.226 122.270 119.914 0.216 0.000 2.237 342 V HA -0.268 3.853 4.120 0.001 0.000 0.245 342 V C 2.329 178.437 176.094 0.024 0.000 1.046 342 V CA 2.131 64.529 62.300 0.163 0.000 1.007 342 V CB -0.587 31.361 31.823 0.209 0.000 0.638 342 V HN 0.233 nan 8.190 nan 0.000 0.445 343 E N -0.236 119.989 120.200 0.042 0.000 2.114 343 E HA -0.260 4.091 4.350 0.001 0.000 0.199 343 E C 2.215 178.812 176.600 -0.005 0.000 1.008 343 E CA 1.555 57.969 56.400 0.022 0.000 0.810 343 E CB -0.226 29.495 29.700 0.035 0.000 0.739 343 E HN 0.495 nan 8.360 nan 0.000 0.456 344 L N 0.266 121.478 121.223 -0.017 0.000 2.109 344 L HA -0.134 4.207 4.340 0.001 0.000 0.207 344 L C 2.471 179.278 176.870 -0.104 0.000 1.086 344 L CA 0.596 55.413 54.840 -0.039 0.000 0.760 344 L CB -0.227 41.819 42.059 -0.023 0.000 0.910 344 L HN 0.070 nan 8.230 nan 0.000 0.437 345 V N -0.379 119.405 119.914 -0.216 0.000 2.427 345 V HA -0.280 3.840 4.120 0.001 0.000 0.248 345 V C 2.408 178.406 176.094 -0.160 0.000 1.051 345 V CA 1.592 63.699 62.300 -0.320 0.000 1.048 345 V CB -0.227 31.125 31.823 -0.785 0.000 0.666 345 V HN 0.437 nan 8.190 nan 0.000 0.456 346 Q N -0.073 119.667 119.800 -0.102 0.000 2.119 346 Q HA -0.158 4.182 4.340 0.001 0.000 0.201 346 Q C 2.016 178.022 176.000 0.011 0.000 0.972 346 Q CA 1.784 57.573 55.803 -0.023 0.000 0.847 346 Q CB -0.237 28.501 28.738 -0.000 0.000 0.903 346 Q HN 0.486 nan 8.270 nan 0.000 0.433 347 I N -0.272 120.297 120.570 -0.001 0.000 2.194 347 I HA -0.249 3.921 4.170 0.001 0.000 0.246 347 I C 2.127 178.258 176.117 0.025 0.000 1.093 347 I CA 1.057 62.363 61.300 0.010 0.000 1.355 347 I CB -1.240 36.760 38.000 -0.001 0.000 1.046 347 I HN 0.122 nan 8.210 nan 0.000 0.413 348 V N 0.852 120.779 119.914 0.021 0.000 2.453 348 V HA -0.209 3.912 4.120 0.001 0.000 0.247 348 V C 2.469 178.664 176.094 0.169 0.000 1.048 348 V CA 1.238 63.571 62.300 0.056 0.000 1.049 348 V CB -0.168 31.675 31.823 0.033 0.000 0.672 348 V HN 0.249 nan 8.190 nan 0.000 0.457 349 I N 0.213 120.902 120.570 0.198 0.000 2.099 349 I HA -0.269 3.902 4.170 0.001 0.000 0.239 349 I C 2.348 178.643 176.117 0.296 0.000 1.066 349 I CA 1.960 63.451 61.300 0.319 0.000 1.324 349 I CB -0.490 37.577 38.000 0.112 0.000 1.037 349 I HN 0.338 nan 8.210 nan 0.000 0.401 350 D N 0.902 121.405 120.400 0.171 0.000 2.092 350 D HA -0.155 4.486 4.640 0.001 0.000 0.193 350 D C 2.134 178.534 176.300 0.167 0.000 0.994 350 D CA 1.695 55.790 54.000 0.158 0.000 0.828 350 D CB -0.876 39.986 40.800 0.103 0.000 0.963 350 D HN 0.417 nan 8.370 nan 0.000 0.450 351 G N 0.555 109.418 108.800 0.106 0.000 2.442 351 G HA2 -0.211 3.750 3.960 0.001 0.000 0.219 351 G HA3 -0.211 3.750 3.960 0.001 0.000 0.219 351 G C 1.843 176.813 174.900 0.118 0.000 1.141 351 G CA 0.832 45.974 45.100 0.070 0.000 0.763 351 G HN 0.251 nan 8.290 nan 0.000 0.554 352 V N 1.103 121.071 119.914 0.091 0.000 2.379 352 V HA -0.146 3.975 4.120 0.001 0.000 0.245 352 V C 2.673 178.818 176.094 0.084 0.000 1.044 352 V CA 1.674 63.973 62.300 -0.002 0.000 1.036 352 V CB -0.413 31.222 31.823 -0.312 0.000 0.664 352 V HN 0.287 nan 8.190 nan 0.000 0.453 353 N N -0.397 118.428 118.700 0.207 0.000 2.069 353 N HA -0.220 4.521 4.740 0.001 0.000 0.191 353 N C 1.778 177.410 175.510 0.203 0.000 1.031 353 N CA 1.900 55.095 53.050 0.241 0.000 0.852 353 N CB -0.516 38.132 38.487 0.269 0.000 1.018 353 N HN 0.604 nan 8.380 nan 0.000 0.423 354 Y N 1.214 121.568 120.300 0.090 0.000 2.081 354 Y HA -0.192 4.359 4.550 0.001 0.000 0.280 354 Y C 2.163 178.099 175.900 0.059 0.000 1.163 354 Y CA 1.259 59.401 58.100 0.069 0.000 1.135 354 Y CB -0.587 37.909 38.460 0.061 0.000 0.970 354 Y HN -0.039 nan 8.280 nan 0.000 0.498 355 L N -0.768 120.669 121.223 0.357 0.000 2.043 355 L HA -0.233 4.108 4.340 0.001 0.000 0.212 355 L C 2.552 179.461 176.870 0.065 0.000 1.075 355 L CA 1.464 56.450 54.840 0.243 0.000 0.752 355 L CB -1.185 41.002 42.059 0.213 0.000 0.891 355 L HN 0.197 nan 8.230 nan 0.000 0.432 356 V N -0.632 119.313 119.914 0.053 0.000 2.358 356 V HA -0.310 3.811 4.120 0.001 0.000 0.246 356 V C 2.251 178.339 176.094 -0.010 0.000 1.047 356 V CA 1.919 64.226 62.300 0.012 0.000 1.035 356 V CB -0.424 31.513 31.823 0.190 0.000 0.658 356 V HN 0.561 nan 8.190 nan 0.000 0.452 357 D N -1.103 119.295 120.400 -0.002 0.000 2.123 357 D HA -0.215 4.426 4.640 0.001 0.000 0.196 357 D C 2.105 178.326 176.300 -0.132 0.000 0.992 357 D CA 1.933 55.896 54.000 -0.060 0.000 0.833 357 D CB -0.213 40.512 40.800 -0.125 0.000 0.954 357 D HN 0.461 nan 8.370 nan 0.000 0.455 358 C N 0.158 119.349 119.300 -0.183 0.000 2.435 358 C HA -0.021 4.439 4.460 0.001 0.000 0.279 358 C C 2.438 177.354 174.990 -0.123 0.000 1.321 358 C CA 0.833 59.759 59.018 -0.154 0.000 1.752 358 C CB -0.979 26.712 27.740 -0.082 0.000 1.959 358 C HN 0.483 nan 8.230 nan 0.000 0.500 359 E N 1.493 121.594 120.200 -0.165 0.000 2.051 359 E HA -0.173 4.178 4.350 0.001 0.000 0.192 359 E C 2.054 178.546 176.600 -0.180 0.000 0.991 359 E CA 1.599 57.853 56.400 -0.243 0.000 0.799 359 E CB -0.216 29.208 29.700 -0.460 0.000 0.748 359 E HN 0.500 nan 8.360 nan 0.000 0.449 360 K N 0.104 120.436 120.400 -0.113 0.000 2.009 360 K HA -0.201 4.120 4.320 0.001 0.000 0.210 360 K C 2.243 178.829 176.600 -0.022 0.000 1.049 360 K CA 1.676 57.966 56.287 0.005 0.000 0.929 360 K CB -0.183 32.367 32.500 0.084 0.000 0.714 360 K HN -0.076 nan 8.250 nan 0.000 0.440 361 K N 1.149 121.520 120.400 -0.048 0.000 2.015 361 K HA -0.112 4.209 4.320 0.001 0.000 0.216 361 K C 1.866 178.440 176.600 -0.043 0.000 1.052 361 K CA 1.400 57.658 56.287 -0.048 0.000 0.937 361 K CB -0.364 32.096 32.500 -0.068 0.000 0.719 361 K HN 0.080 nan 8.250 nan 0.000 0.446 362 L N 0.455 121.642 121.223 -0.059 0.000 2.362 362 L HA -0.159 4.182 4.340 0.001 0.000 0.219 362 L C 1.927 178.767 176.870 -0.050 0.000 1.134 362 L CA 1.071 55.877 54.840 -0.056 0.000 0.807 362 L CB -0.330 41.685 42.059 -0.074 0.000 0.927 362 L HN 0.348 nan 8.230 nan 0.000 0.447 363 E N 0.111 120.283 120.200 -0.047 0.000 2.072 363 E HA -0.137 4.214 4.350 0.001 0.000 0.190 363 E C 1.091 177.682 176.600 -0.016 0.000 0.982 363 E CA 0.715 57.098 56.400 -0.028 0.000 0.803 363 E CB 0.179 29.875 29.700 -0.007 0.000 0.755 363 E HN 0.219 nan 8.360 nan 0.000 0.453 364 K N 0.279 120.671 120.400 -0.013 0.000 2.627 364 K HA 0.142 4.463 4.320 0.001 0.000 0.212 364 K C 0.981 177.573 176.600 -0.013 0.000 1.041 364 K CA 0.661 56.942 56.287 -0.009 0.000 1.205 364 K CB 0.370 32.867 32.500 -0.005 0.000 0.936 364 K HN 0.303 nan 8.250 nan 0.000 0.489 365 G N 2.036 110.825 108.800 -0.018 0.000 4.148 365 G HA2 -0.421 3.539 3.960 0.001 0.000 0.221 365 G HA3 -0.421 3.539 3.960 0.001 0.000 0.221 365 G C 0.118 175.008 174.900 -0.018 0.000 1.373 365 G CA 0.463 45.553 45.100 -0.017 0.000 0.940 365 G HN 0.579 nan 8.290 nan 0.000 0.610 366 Q N 1.769 121.559 119.800 -0.015 0.000 2.568 366 Q HA 0.244 4.585 4.340 0.001 0.000 0.367 366 Q C -0.614 175.375 176.000 -0.019 0.000 1.138 366 Q CA 1.050 56.844 55.803 -0.015 0.000 1.109 366 Q CB 0.237 28.966 28.738 -0.015 0.000 1.138 366 Q HN 0.501 nan 8.270 nan 0.000 0.419 367 D N 1.715 122.107 120.400 -0.013 0.000 2.253 367 D HA 0.299 4.940 4.640 0.001 0.000 0.249 367 D C 0.355 176.649 176.300 -0.011 0.000 1.049 367 D CA -0.575 53.419 54.000 -0.010 0.000 0.929 367 D CB 0.809 41.608 40.800 -0.001 0.000 1.176 367 D HN 0.551 nan 8.370 nan 0.000 0.437 368 I N -1.297 119.270 120.570 -0.006 0.000 3.653 368 I HA 0.499 4.670 4.170 0.001 0.000 0.268 368 I C -0.142 176.000 176.117 0.042 0.000 1.287 368 I CA -0.442 60.859 61.300 0.001 0.000 0.839 368 I CB 0.526 38.531 38.000 0.007 0.000 1.644 368 I HN 0.421 nan 8.210 nan 0.000 0.767 369 K N 0.233 120.689 120.400 0.094 0.000 2.507 369 K HA 0.581 4.901 4.320 0.001 0.000 0.284 369 K C -1.840 174.875 176.600 0.192 0.000 1.038 369 K CA -0.813 55.546 56.287 0.121 0.000 0.903 369 K CB 1.625 34.188 32.500 0.104 0.000 1.531 369 K HN 0.378 nan 8.250 nan 0.000 0.430 370 V N 2.857 122.848 119.914 0.130 0.000 2.347 370 V HA 0.305 4.425 4.120 0.001 0.000 0.280 370 V C -1.995 174.129 176.094 0.050 0.000 1.021 370 V CA -1.478 60.876 62.300 0.090 0.000 0.847 370 V CB 0.886 32.737 31.823 0.046 0.000 0.990 370 V HN 0.708 nan 8.190 nan 0.000 0.444 371 P HA 0.267 nan 4.420 nan 0.000 0.272 371 P C -2.708 174.551 177.300 -0.068 0.000 1.223 371 P CA -1.516 61.538 63.100 -0.077 0.000 0.784 371 P CB 0.200 31.686 31.700 -0.357 0.000 0.923 372 P HA 0.177 nan 4.420 nan 0.000 0.276 372 P C -2.300 174.971 177.300 -0.048 0.000 1.235 372 P CA -1.447 61.636 63.100 -0.029 0.000 0.772 372 P CB -0.593 31.101 31.700 -0.009 0.000 0.871 373 P HA 0.096 nan 4.420 nan 0.000 0.271 373 P C -0.011 177.261 177.300 -0.048 0.000 1.216 373 P CA -0.180 62.886 63.100 -0.057 0.000 0.776 373 P CB 0.551 32.220 31.700 -0.050 0.000 0.881 374 L N 4.942 126.135 121.223 -0.052 0.000 2.461 374 L HA 0.200 4.541 4.340 0.001 0.000 0.272 374 L C -1.490 175.358 176.870 -0.037 0.000 1.197 374 L CA -1.380 53.439 54.840 -0.035 0.000 0.836 374 L CB -0.640 41.401 42.059 -0.030 0.000 1.105 374 L HN 0.362 nan 8.230 nan 0.000 0.477 375 P HA 0.013 nan 4.420 nan 0.000 0.267 375 P C -0.262 177.007 177.300 -0.052 0.000 1.200 375 P CA -0.255 62.819 63.100 -0.043 0.000 0.772 375 P CB 0.350 32.048 31.700 -0.004 0.000 0.855 376 Q N 0.591 120.295 119.800 -0.160 0.000 2.369 376 Q HA 0.089 4.430 4.340 0.001 0.000 0.206 376 Q C 0.164 176.173 176.000 0.014 0.000 0.963 376 Q CA 1.351 57.045 55.803 -0.181 0.000 0.894 376 Q CB -0.444 28.061 28.738 -0.388 0.000 0.965 376 Q HN 0.317 nan 8.270 nan 0.000 0.475 377 F N -0.467 119.523 119.950 0.068 0.000 2.572 377 F HA 0.790 5.318 4.527 0.001 0.000 0.342 377 F C 1.145 176.982 175.800 0.062 0.000 1.064 377 F CA -1.835 56.217 58.000 0.086 0.000 1.008 377 F CB 0.605 39.671 39.000 0.110 0.000 1.303 377 F HN -0.002 nan 8.300 nan 0.000 0.492 378 G N 0.035 109.008 108.800 0.288 0.000 2.857 378 G HA2 0.519 4.480 3.960 0.001 0.000 0.217 378 G HA3 0.519 4.480 3.960 0.001 0.000 0.217 378 G C -0.278 174.692 174.900 0.117 0.000 1.357 378 G CA -0.496 44.694 45.100 0.150 0.000 1.033 378 G HN 0.249 nan 8.290 nan 0.000 0.571 379 R N -0.423 120.112 120.500 0.058 0.000 2.517 379 R HA 0.519 4.860 4.340 0.001 0.000 0.250 379 R C 0.235 176.522 176.300 -0.023 0.000 1.213 379 R CA -0.456 55.657 56.100 0.022 0.000 1.146 379 R CB -0.090 30.206 30.300 -0.006 0.000 1.279 379 R HN 0.747 nan 8.270 nan 0.000 0.597 380 K N 0.000 120.356 120.400 -0.073 0.000 2.780 380 K HA 0.000 4.321 4.320 0.001 0.000 0.191 380 K CA 0.000 56.181 56.287 -0.177 0.000 0.838 380 K CB 0.000 32.169 32.500 -0.552 0.000 1.064 380 K HN 0.000 nan 8.250 nan 0.000 0.543