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 1uu0_1_C DATA FIRST_RESID 21 DATA SEQUENCE KTYLALNENP FPFPEDLVDE VFRRLNSDAL RIYYDSPDEE LIEKILSYLD DATA SEQUENCE TDFLSKNNVS VGNGADEIIY VMMLMFDRSV FFPPTYSCYR IFAKAVGAKF DATA SEQUENCE LEVPLTKDLR IPEVNVGEGD VVFIPNPNNP TGHVFEREEI ERILKTGAFV DATA SEQUENCE ALDEAYYEFH GESYVDFLKK YENLAVIRTF SKAFSLAAQR VGYVVASEKF DATA SEQUENCE IDAYNRVRLP FNVSYVSQMF AKVALDHREI FEERTKFIVE ERERMKSALR DATA SEQUENCE EMGYRITDSR GNFVFVFMEK EEKERLLEHL RTKNVAVRSF REGVRITIGK DATA SEQUENCE REENDMILRE LE 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.458 176.600 -0.237 0.000 0.988 21 K CA 0.000 56.197 56.287 -0.151 0.000 0.838 21 K CB 0.000 32.381 32.500 -0.198 0.000 1.064 22 T N 2.443 116.925 114.554 -0.119 0.000 2.761 22 T HA 0.089 4.438 4.350 -0.001 0.000 0.262 22 T C 0.081 174.807 174.700 0.043 0.000 0.968 22 T CA 0.020 62.077 62.100 -0.071 0.000 1.235 22 T CB -0.810 68.046 68.868 -0.021 0.000 0.925 22 T HN 0.276 nan 8.240 nan 0.000 0.545 23 Y N 2.533 122.831 120.300 -0.003 0.000 2.914 23 Y HA 0.742 5.292 4.550 -0.001 0.000 0.315 23 Y C -0.740 175.154 175.900 -0.011 0.000 1.345 23 Y CA -1.861 56.233 58.100 -0.010 0.000 1.121 23 Y CB 1.460 39.913 38.460 -0.011 0.000 1.363 23 Y HN 0.148 nan 8.280 nan 0.000 0.566 24 L N 1.417 122.712 121.223 0.119 0.000 2.613 24 L HA 0.421 4.761 4.340 -0.001 0.000 0.275 24 L C 0.283 176.977 176.870 -0.293 0.000 1.453 24 L CA -0.162 54.641 54.840 -0.063 0.000 0.725 24 L CB 1.055 43.100 42.059 -0.022 0.000 1.013 24 L HN 0.919 nan 8.230 nan 0.000 0.520 25 A N 0.538 122.932 122.820 -0.711 0.000 1.903 25 A HA 0.288 4.607 4.320 -0.001 0.000 0.217 25 A C 1.002 178.369 177.584 -0.362 0.000 1.387 25 A CA 0.374 52.047 52.037 -0.607 0.000 0.604 25 A CB -0.039 18.401 19.000 -0.934 0.000 1.043 25 A HN 0.223 nan 8.150 nan 0.000 0.481 26 L N 0.687 121.716 121.223 -0.323 0.000 2.483 26 L HA -0.016 4.323 4.340 -0.001 0.000 0.277 26 L C 0.265 177.061 176.870 -0.124 0.000 1.248 26 L CA 0.382 55.127 54.840 -0.158 0.000 0.825 26 L CB -0.644 41.379 42.059 -0.060 0.000 1.096 26 L HN 0.421 nan 8.230 nan 0.000 0.512 27 N N 0.711 119.354 118.700 -0.095 0.000 2.482 27 N HA 0.003 4.742 4.740 -0.001 0.000 0.220 27 N C -0.125 175.418 175.510 0.054 0.000 1.255 27 N CA 0.104 53.124 53.050 -0.050 0.000 0.850 27 N CB -0.205 38.269 38.487 -0.022 0.000 1.127 27 N HN 0.474 nan 8.380 nan 0.000 0.475 28 E N 0.492 120.718 120.200 0.044 0.000 2.452 28 E HA -0.063 4.287 4.350 -0.001 0.000 0.261 28 E C 0.305 176.969 176.600 0.107 0.000 0.987 28 E CA -0.003 56.453 56.400 0.093 0.000 0.926 28 E CB 0.465 30.229 29.700 0.108 0.000 0.934 28 E HN 0.195 nan 8.360 nan 0.000 0.452 29 N N 4.012 122.805 118.700 0.155 0.000 2.492 29 N HA 0.004 4.743 4.740 -0.001 0.000 0.260 29 N C -1.461 174.128 175.510 0.133 0.000 1.215 29 N CA -1.517 51.637 53.050 0.173 0.000 0.923 29 N CB 0.895 39.536 38.487 0.257 0.000 1.092 29 N HN 0.271 nan 8.380 nan 0.000 0.448 30 P HA -0.061 nan 4.420 nan 0.000 0.217 30 P C 0.228 177.597 177.300 0.114 0.000 1.151 30 P CA 0.937 64.032 63.100 -0.009 0.000 0.828 30 P CB 0.105 31.683 31.700 -0.204 0.000 0.788 31 F N 3.102 123.174 119.950 0.203 0.000 2.438 31 F HA 0.238 4.765 4.527 -0.001 0.000 0.356 31 F C -1.310 174.612 175.800 0.202 0.000 1.099 31 F CA -2.880 55.234 58.000 0.189 0.000 1.185 31 F CB 0.419 39.542 39.000 0.204 0.000 1.115 31 F HN -0.082 nan 8.300 nan 0.000 0.526 32 P HA -0.116 nan 4.420 nan 0.000 0.268 32 P C -0.435 177.063 177.300 0.330 0.000 1.205 32 P CA -0.146 63.130 63.100 0.293 0.000 0.771 32 P CB 0.567 32.387 31.700 0.201 0.000 0.858 33 F N 5.795 125.881 119.950 0.226 0.000 2.604 33 F HA 0.022 4.549 4.527 -0.001 0.000 0.393 33 F C -1.312 174.626 175.800 0.230 0.000 1.043 33 F CA -1.495 56.681 58.000 0.293 0.000 1.227 33 F CB -0.435 38.717 39.000 0.254 0.000 1.016 33 F HN 0.281 nan 8.300 nan 0.000 0.556 34 P HA -0.115 nan 4.420 nan 0.000 0.260 34 P C 0.042 177.219 177.300 -0.205 0.000 1.172 34 P CA 0.250 63.135 63.100 -0.359 0.000 0.760 34 P CB 0.865 32.206 31.700 -0.598 0.000 0.773 35 E N 2.891 123.036 120.200 -0.092 0.000 2.106 35 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 35 E C 1.027 177.591 176.600 -0.060 0.000 0.984 35 E CA 1.568 57.958 56.400 -0.018 0.000 0.806 35 E CB -0.505 29.176 29.700 -0.032 0.000 0.750 35 E HN 0.358 nan 8.360 nan 0.000 0.458 36 D N -0.037 120.276 120.400 -0.146 0.000 2.126 36 D HA -0.197 4.443 4.640 -0.001 0.000 0.190 36 D C 1.832 178.036 176.300 -0.159 0.000 1.001 36 D CA 1.485 55.383 54.000 -0.171 0.000 0.841 36 D CB -0.217 40.430 40.800 -0.256 0.000 0.949 36 D HN 0.278 nan 8.370 nan 0.000 0.446 37 L N -0.085 121.017 121.223 -0.201 0.000 2.240 37 L HA -0.035 4.304 4.340 -0.001 0.000 0.211 37 L C 2.355 179.301 176.870 0.126 0.000 1.106 37 L CA 0.277 55.068 54.840 -0.082 0.000 0.793 37 L CB -0.373 41.634 42.059 -0.087 0.000 0.927 37 L HN -0.036 nan 8.230 nan 0.000 0.446 38 V N 0.299 120.357 119.914 0.241 0.000 2.343 38 V HA -0.288 3.832 4.120 -0.001 0.000 0.247 38 V C 1.986 178.181 176.094 0.169 0.000 1.051 38 V CA 2.071 64.583 62.300 0.354 0.000 1.036 38 V CB -0.581 31.479 31.823 0.394 0.000 0.654 38 V HN 0.386 nan 8.190 nan 0.000 0.451 39 D N -0.255 120.183 120.400 0.064 0.000 2.097 39 D HA -0.194 4.446 4.640 -0.001 0.000 0.195 39 D C 2.185 178.517 176.300 0.053 0.000 0.989 39 D CA 1.592 55.609 54.000 0.028 0.000 0.827 39 D CB -0.119 40.672 40.800 -0.015 0.000 0.966 39 D HN 0.586 nan 8.370 nan 0.000 0.456 40 E N 0.096 120.308 120.200 0.019 0.000 2.038 40 E HA -0.177 4.173 4.350 -0.001 0.000 0.195 40 E C 2.000 178.583 176.600 -0.029 0.000 1.000 40 E CA 1.160 57.562 56.400 0.004 0.000 0.803 40 E CB -0.049 29.655 29.700 0.007 0.000 0.750 40 E HN 0.024 nan 8.360 nan 0.000 0.448 41 V N 0.322 120.184 119.914 -0.086 0.000 2.282 41 V HA -0.276 3.843 4.120 -0.001 0.000 0.249 41 V C 2.120 178.053 176.094 -0.268 0.000 1.057 41 V CA 2.049 64.168 62.300 -0.303 0.000 1.032 41 V CB -0.661 30.721 31.823 -0.736 0.000 0.645 41 V HN 0.312 nan 8.190 nan 0.000 0.447 42 F N -0.036 119.776 119.950 -0.231 0.000 2.293 42 F HA -0.043 4.484 4.527 -0.001 0.000 0.300 42 F C 2.527 178.272 175.800 -0.092 0.000 1.086 42 F CA 1.594 59.511 58.000 -0.139 0.000 1.375 42 F CB -0.469 38.487 39.000 -0.074 0.000 1.045 42 F HN 0.005 nan 8.300 nan 0.000 0.516 43 R N 0.643 121.187 120.500 0.075 0.000 2.090 43 R HA -0.097 4.243 4.340 -0.001 0.000 0.228 43 R C 2.249 178.543 176.300 -0.010 0.000 1.110 43 R CA 1.193 57.313 56.100 0.033 0.000 0.973 43 R CB -0.223 30.093 30.300 0.025 0.000 0.869 43 R HN 0.168 nan 8.270 nan 0.000 0.440 44 R N 0.977 121.445 120.500 -0.053 0.000 2.310 44 R HA 0.030 4.370 4.340 -0.001 0.000 0.202 44 R C -0.148 176.095 176.300 -0.094 0.000 0.933 44 R CA -0.157 55.904 56.100 -0.065 0.000 1.054 44 R CB 0.008 30.259 30.300 -0.082 0.000 0.985 44 R HN 0.090 nan 8.270 nan 0.000 0.489 45 L N 1.501 122.640 121.223 -0.140 0.000 2.278 45 L HA 0.308 4.648 4.340 -0.001 0.000 0.287 45 L C -1.030 175.849 176.870 0.014 0.000 1.072 45 L CA -0.287 54.469 54.840 -0.139 0.000 0.819 45 L CB 0.953 42.798 42.059 -0.356 0.000 1.176 45 L HN -0.098 nan 8.230 nan 0.000 0.435 46 N N 2.558 121.339 118.700 0.136 0.000 2.426 46 N HA 0.258 4.997 4.740 -0.001 0.000 0.257 46 N C 0.730 176.227 175.510 -0.021 0.000 1.002 46 N CA 0.203 53.278 53.050 0.042 0.000 0.942 46 N CB 1.297 39.799 38.487 0.025 0.000 1.112 46 N HN 0.733 nan 8.380 nan 0.000 0.499 47 S N 2.645 118.328 115.700 -0.029 0.000 2.380 47 S HA -0.253 4.217 4.470 -0.001 0.000 0.229 47 S C 1.191 175.730 174.600 -0.102 0.000 1.043 47 S CA 1.786 59.954 58.200 -0.054 0.000 1.038 47 S CB -0.452 62.729 63.200 -0.033 0.000 0.872 47 S HN 0.846 nan 8.310 nan 0.000 0.456 48 D N 1.168 121.511 120.400 -0.096 0.000 2.221 48 D HA -0.043 4.596 4.640 -0.001 0.000 0.204 48 D C 1.764 177.954 176.300 -0.183 0.000 0.982 48 D CA 1.042 54.975 54.000 -0.111 0.000 0.857 48 D CB -0.224 40.529 40.800 -0.078 0.000 0.934 48 D HN 0.403 nan 8.370 nan 0.000 0.475 49 A N -0.501 122.146 122.820 -0.287 0.000 2.119 49 A HA 0.050 4.369 4.320 -0.001 0.000 0.216 49 A C 2.141 179.363 177.584 -0.603 0.000 1.152 49 A CA 0.337 52.056 52.037 -0.529 0.000 0.708 49 A CB -0.429 17.983 19.000 -0.980 0.000 0.805 49 A HN 0.325 nan 8.150 nan 0.000 0.460 50 L N -0.128 120.857 121.223 -0.396 0.000 2.005 50 L HA -0.211 4.129 4.340 -0.001 0.000 0.207 50 L C 2.861 179.583 176.870 -0.247 0.000 1.072 50 L CA 1.844 56.524 54.840 -0.266 0.000 0.744 50 L CB -0.477 41.498 42.059 -0.140 0.000 0.895 50 L HN 0.590 nan 8.230 nan 0.000 0.433 51 R N 0.131 120.506 120.500 -0.209 0.000 2.105 51 R HA -0.129 4.210 4.340 -0.001 0.000 0.239 51 R C 1.032 177.180 176.300 -0.253 0.000 1.135 51 R CA 0.811 56.792 56.100 -0.198 0.000 0.967 51 R CB -0.546 29.672 30.300 -0.137 0.000 0.861 51 R HN 0.098 nan 8.270 nan 0.000 0.442 52 I N 1.369 121.798 120.570 -0.235 0.000 3.004 52 I HA -0.054 4.115 4.170 -0.001 0.000 0.287 52 I C 0.075 176.010 176.117 -0.303 0.000 1.144 52 I CA -0.575 60.604 61.300 -0.201 0.000 1.353 52 I CB 0.083 38.004 38.000 -0.133 0.000 1.417 52 I HN 0.084 nan 8.210 nan 0.000 0.602 53 Y N 3.874 124.012 120.300 -0.270 0.000 2.627 53 Y HA 0.096 4.645 4.550 -0.001 0.000 0.347 53 Y C 0.083 175.754 175.900 -0.381 0.000 1.099 53 Y CA -0.063 57.729 58.100 -0.513 0.000 1.408 53 Y CB -0.345 37.605 38.460 -0.851 0.000 1.247 53 Y HN 0.256 nan 8.280 nan 0.000 0.506 54 Y N 4.161 124.332 120.300 -0.215 0.000 2.650 54 Y HA -0.005 4.545 4.550 -0.001 0.000 0.331 54 Y C 0.482 176.514 175.900 0.219 0.000 1.165 54 Y CA -1.052 57.038 58.100 -0.017 0.000 1.473 54 Y CB -0.031 38.452 38.460 0.039 0.000 1.224 54 Y HN 0.585 nan 8.280 nan 0.000 0.533 55 D N 1.743 122.156 120.400 0.022 0.000 2.357 55 D HA 0.056 4.696 4.640 -0.001 0.000 0.242 55 D C 0.791 177.184 176.300 0.155 0.000 1.153 55 D CA -0.117 54.052 54.000 0.281 0.000 0.918 55 D CB 0.976 41.827 40.800 0.086 0.000 1.181 55 D HN 0.447 nan 8.370 nan 0.000 0.435 56 S N 0.065 115.864 115.700 0.164 0.000 2.329 56 S HA 0.015 4.484 4.470 -0.001 0.000 0.215 56 S C -1.648 173.009 174.600 0.095 0.000 1.031 56 S CA 0.582 58.867 58.200 0.142 0.000 0.985 56 S CB -0.817 62.439 63.200 0.095 0.000 0.917 56 S HN 0.564 nan 8.310 nan 0.000 0.441 57 P HA 0.159 nan 4.420 nan 0.000 0.235 57 P C -0.976 176.336 177.300 0.020 0.000 1.720 57 P CA -0.061 63.071 63.100 0.054 0.000 1.003 57 P CB -0.780 30.947 31.700 0.045 0.000 1.968 58 D N 1.066 121.483 120.400 0.028 0.000 2.502 58 D HA -0.110 4.530 4.640 -0.001 0.000 0.249 58 D C 1.334 177.643 176.300 0.014 0.000 1.188 58 D CA 0.506 54.500 54.000 -0.011 0.000 0.890 58 D CB 0.487 41.367 40.800 0.133 0.000 1.140 58 D HN 0.234 nan 8.370 nan 0.000 0.505 59 E N 2.531 122.724 120.200 -0.012 0.000 2.200 59 E HA -0.354 3.995 4.350 -0.001 0.000 0.211 59 E C 1.299 177.909 176.600 0.017 0.000 1.048 59 E CA 1.689 58.091 56.400 0.002 0.000 0.851 59 E CB 0.167 29.865 29.700 -0.003 0.000 0.747 59 E HN 0.727 nan 8.360 nan 0.000 0.462 60 E N -0.220 120.002 120.200 0.036 0.000 2.046 60 E HA -0.168 4.181 4.350 -0.001 0.000 0.190 60 E C 2.180 178.795 176.600 0.026 0.000 0.982 60 E CA 0.412 56.835 56.400 0.037 0.000 0.800 60 E CB -0.045 29.692 29.700 0.061 0.000 0.756 60 E HN 0.174 nan 8.360 nan 0.000 0.449 61 L N 1.594 122.842 121.223 0.041 0.000 2.043 61 L HA -0.217 4.123 4.340 -0.001 0.000 0.212 61 L C 2.048 178.917 176.870 -0.002 0.000 1.075 61 L CA 1.561 56.412 54.840 0.018 0.000 0.752 61 L CB -0.878 41.207 42.059 0.043 0.000 0.891 61 L HN 0.285 nan 8.230 nan 0.000 0.432 62 I N -0.032 120.543 120.570 0.008 0.000 2.045 62 I HA -0.365 3.804 4.170 -0.001 0.000 0.233 62 I C 2.430 178.534 176.117 -0.023 0.000 1.048 62 I CA 1.557 62.854 61.300 -0.005 0.000 1.313 62 I CB -0.489 37.516 38.000 0.009 0.000 1.043 62 I HN 0.259 nan 8.210 nan 0.000 0.393 63 E N 0.687 120.881 120.200 -0.011 0.000 2.113 63 E HA -0.345 4.004 4.350 -0.001 0.000 0.210 63 E C 2.118 178.707 176.600 -0.017 0.000 1.040 63 E CA 1.945 58.337 56.400 -0.013 0.000 0.847 63 E CB -0.158 29.539 29.700 -0.004 0.000 0.755 63 E HN 0.252 nan 8.360 nan 0.000 0.459 64 K N 0.405 120.794 120.400 -0.019 0.000 2.103 64 K HA -0.151 4.169 4.320 -0.001 0.000 0.207 64 K C 2.091 178.672 176.600 -0.032 0.000 1.048 64 K CA 1.391 57.665 56.287 -0.023 0.000 0.930 64 K CB -0.312 32.172 32.500 -0.027 0.000 0.716 64 K HN 0.429 nan 8.250 nan 0.000 0.444 65 I N -2.680 117.843 120.570 -0.079 0.000 2.716 65 I HA -0.012 4.158 4.170 -0.001 0.000 0.259 65 I C 1.718 177.783 176.117 -0.087 0.000 1.172 65 I CA 0.611 61.816 61.300 -0.157 0.000 1.478 65 I CB -0.138 37.579 38.000 -0.472 0.000 1.104 65 I HN -0.079 nan 8.210 nan 0.000 0.439 66 L N 1.926 123.109 121.223 -0.067 0.000 2.201 66 L HA -0.082 4.258 4.340 -0.001 0.000 0.212 66 L C 2.544 179.392 176.870 -0.036 0.000 1.105 66 L CA 2.088 56.892 54.840 -0.060 0.000 0.775 66 L CB -0.542 41.487 42.059 -0.051 0.000 0.913 66 L HN 0.554 nan 8.230 nan 0.000 0.440 67 S N -2.658 113.044 115.700 0.004 0.000 2.503 67 S HA -0.125 4.345 4.470 -0.001 0.000 0.217 67 S C 2.074 176.733 174.600 0.098 0.000 0.999 67 S CA 0.159 58.377 58.200 0.030 0.000 0.914 67 S CB -0.817 62.401 63.200 0.029 0.000 0.782 67 S HN 0.579 nan 8.310 nan 0.000 0.520 68 Y N 1.384 121.652 120.300 -0.054 0.000 2.263 68 Y HA 0.026 4.576 4.550 -0.001 0.000 0.292 68 Y C 1.595 177.491 175.900 -0.005 0.000 1.130 68 Y CA 0.512 58.599 58.100 -0.022 0.000 1.179 68 Y CB -0.016 38.398 38.460 -0.077 0.000 0.998 68 Y HN 0.221 nan 8.280 nan 0.000 0.532 69 L N 0.688 121.841 121.223 -0.116 0.000 2.217 69 L HA -0.152 4.187 4.340 -0.001 0.000 0.211 69 L C 1.087 177.894 176.870 -0.105 0.000 1.107 69 L CA 1.626 56.341 54.840 -0.209 0.000 0.783 69 L CB -1.138 40.822 42.059 -0.166 0.000 0.919 69 L HN 0.317 nan 8.230 nan 0.000 0.442 70 D N -0.823 119.550 120.400 -0.045 0.000 3.059 70 D HA -0.181 4.458 4.640 -0.001 0.000 0.213 70 D C 0.710 177.003 176.300 -0.013 0.000 1.144 70 D CA 1.158 55.153 54.000 -0.009 0.000 0.975 70 D CB -0.843 39.968 40.800 0.020 0.000 1.125 70 D HN 0.488 nan 8.370 nan 0.000 0.412 71 T N -3.505 111.012 114.554 -0.061 0.000 2.770 71 T HA 0.384 4.734 4.350 -0.001 0.000 0.281 71 T C 0.668 175.320 174.700 -0.080 0.000 0.981 71 T CA 0.157 62.230 62.100 -0.044 0.000 0.955 71 T CB 1.613 70.339 68.868 -0.237 0.000 1.060 71 T HN -0.011 nan 8.240 nan 0.000 0.531 72 D N -0.886 119.519 120.400 0.008 0.000 2.562 72 D HA 0.142 4.782 4.640 -0.001 0.000 0.246 72 D C 0.560 176.905 176.300 0.075 0.000 1.347 72 D CA -0.163 53.847 54.000 0.018 0.000 0.800 72 D CB 0.261 41.104 40.800 0.071 0.000 1.111 72 D HN 0.586 nan 8.370 nan 0.000 0.508 73 F N -0.371 119.596 119.950 0.029 0.000 2.721 73 F HA 0.424 4.951 4.527 -0.001 0.000 0.301 73 F C 0.495 176.319 175.800 0.040 0.000 1.096 73 F CA -0.461 57.560 58.000 0.035 0.000 1.308 73 F CB -0.357 38.667 39.000 0.040 0.000 1.086 73 F HN -0.265 nan 8.300 nan 0.000 0.587 74 L N 0.772 121.704 121.223 -0.485 0.000 2.488 74 L HA 0.651 4.990 4.340 -0.001 0.000 0.249 74 L C 0.552 177.347 176.870 -0.125 0.000 1.151 74 L CA -0.520 54.120 54.840 -0.334 0.000 0.806 74 L CB 1.271 43.048 42.059 -0.469 0.000 1.261 74 L HN 0.334 nan 8.230 nan 0.000 0.484 75 S N -1.983 113.674 115.700 -0.072 0.000 2.755 75 S HA 0.329 4.798 4.470 -0.001 0.000 0.286 75 S C 0.138 174.730 174.600 -0.013 0.000 1.207 75 S CA -0.951 57.233 58.200 -0.027 0.000 0.892 75 S CB 1.560 64.763 63.200 0.005 0.000 1.240 75 S HN 0.461 nan 8.310 nan 0.000 0.525 76 K N 1.600 122.002 120.400 0.003 0.000 2.001 76 K HA -0.050 4.270 4.320 -0.001 0.000 0.208 76 K C 1.664 178.283 176.600 0.031 0.000 1.048 76 K CA 1.704 57.998 56.287 0.012 0.000 0.932 76 K CB -0.554 31.953 32.500 0.012 0.000 0.715 76 K HN 0.759 nan 8.250 nan 0.000 0.437 77 N N 0.615 119.338 118.700 0.038 0.000 2.626 77 N HA -0.090 4.649 4.740 -0.001 0.000 0.193 77 N C 0.289 175.849 175.510 0.083 0.000 1.213 77 N CA 0.449 53.534 53.050 0.057 0.000 0.914 77 N CB -0.101 38.417 38.487 0.052 0.000 0.994 77 N HN 0.100 nan 8.380 nan 0.000 0.447 78 N N 0.258 119.001 118.700 0.072 0.000 2.235 78 N HA 0.087 4.827 4.740 -0.001 0.000 0.209 78 N C -0.641 174.932 175.510 0.106 0.000 1.122 78 N CA -0.078 53.029 53.050 0.095 0.000 0.845 78 N CB 0.995 39.512 38.487 0.051 0.000 1.004 78 N HN 0.237 nan 8.380 nan 0.000 0.499 79 V N -4.659 115.317 119.914 0.102 0.000 3.147 79 V HA 0.845 4.964 4.120 -0.001 0.000 0.306 79 V C -0.263 175.910 176.094 0.133 0.000 1.209 79 V CA -0.891 61.482 62.300 0.122 0.000 1.023 79 V CB 1.784 33.670 31.823 0.105 0.000 1.059 79 V HN -0.154 nan 8.190 nan 0.000 0.435 80 S N 0.014 115.808 115.700 0.157 0.000 2.672 80 S HA 0.914 5.384 4.470 -0.001 0.000 0.271 80 S C -1.165 173.575 174.600 0.234 0.000 1.171 80 S CA 0.124 58.443 58.200 0.199 0.000 0.817 80 S CB 1.846 65.225 63.200 0.299 0.000 1.150 80 S HN 2.410 nan 8.310 nan 0.000 0.478 81 V N -0.631 119.452 119.914 0.281 0.000 3.102 81 V HA 1.082 5.201 4.120 -0.001 0.000 0.312 81 V C 0.113 176.393 176.094 0.309 0.000 1.135 81 V CA -0.162 62.304 62.300 0.277 0.000 1.022 81 V CB 1.155 33.113 31.823 0.225 0.000 1.056 81 V HN 1.206 nan 8.190 nan 0.000 0.436 82 G N -0.172 108.780 108.800 0.253 0.000 2.605 82 G HA2 0.370 4.330 3.960 -0.001 0.000 0.296 82 G HA3 0.370 4.330 3.960 -0.001 0.000 0.296 82 G C -0.508 174.472 174.900 0.135 0.000 1.304 82 G CA -0.760 44.476 45.100 0.227 0.000 0.941 82 G HN 1.070 nan 8.290 nan 0.000 0.475 83 N N 0.575 119.322 118.700 0.079 0.000 3.085 83 N HA 0.335 5.075 4.740 -0.001 0.000 0.313 83 N C 0.736 176.267 175.510 0.035 0.000 1.277 83 N CA 0.583 53.653 53.050 0.034 0.000 1.150 83 N CB -0.524 37.952 38.487 -0.018 0.000 1.437 83 N HN 1.180 nan 8.380 nan 0.000 0.558 84 G N -0.569 108.276 108.800 0.074 0.000 2.662 84 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.686 84 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.686 84 G C 0.555 175.515 174.900 0.101 0.000 1.271 84 G CA -0.405 44.744 45.100 0.082 0.000 0.816 84 G HN 0.418 nan 8.290 nan 0.000 0.608 85 A N -0.066 122.806 122.820 0.087 0.000 1.917 85 A HA -0.076 4.244 4.320 -0.001 0.000 0.219 85 A C 2.090 179.765 177.584 0.152 0.000 1.182 85 A CA 2.733 54.822 52.037 0.086 0.000 0.633 85 A CB -0.554 18.445 19.000 -0.001 0.000 0.819 85 A HN 0.867 nan 8.150 nan 0.000 0.448 86 D N -0.706 119.797 120.400 0.171 0.000 2.190 86 D HA -0.170 4.470 4.640 -0.001 0.000 0.200 86 D C 1.849 178.233 176.300 0.139 0.000 0.992 86 D CA 1.408 55.596 54.000 0.313 0.000 0.854 86 D CB -0.277 40.743 40.800 0.367 0.000 0.936 86 D HN 0.704 nan 8.370 nan 0.000 0.462 87 E N -0.187 120.045 120.200 0.053 0.000 2.152 87 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 87 E C 2.189 178.896 176.600 0.178 0.000 0.983 87 E CA 0.303 56.700 56.400 -0.005 0.000 0.818 87 E CB 0.114 29.808 29.700 -0.010 0.000 0.758 87 E HN 0.318 nan 8.360 nan 0.000 0.467 88 I N 0.634 121.359 120.570 0.257 0.000 2.233 88 I HA -0.241 3.929 4.170 -0.001 0.000 0.243 88 I C 2.276 178.647 176.117 0.423 0.000 1.093 88 I CA 0.856 62.383 61.300 0.378 0.000 1.380 88 I CB -0.266 37.893 38.000 0.264 0.000 1.067 88 I HN 0.084 nan 8.210 nan 0.000 0.413 89 I N -0.313 120.469 120.570 0.354 0.000 2.567 89 I HA -0.286 3.883 4.170 -0.001 0.000 0.257 89 I C 2.441 178.626 176.117 0.114 0.000 1.184 89 I CA 1.470 62.910 61.300 0.232 0.000 1.451 89 I CB -0.361 37.741 38.000 0.171 0.000 1.089 89 I HN 0.246 nan 8.210 nan 0.000 0.441 90 Y N 0.207 120.485 120.300 -0.037 0.000 2.436 90 Y HA 0.036 4.586 4.550 -0.001 0.000 0.288 90 Y C 2.260 178.113 175.900 -0.078 0.000 1.112 90 Y CA 0.829 58.769 58.100 -0.267 0.000 1.220 90 Y CB 0.231 38.284 38.460 -0.678 0.000 1.073 90 Y HN -0.175 nan 8.280 nan 0.000 0.552 91 V N 0.305 120.375 119.914 0.259 0.000 2.719 91 V HA -0.258 3.861 4.120 -0.001 0.000 0.252 91 V C 2.043 178.240 176.094 0.171 0.000 1.065 91 V CA 1.774 64.179 62.300 0.176 0.000 1.086 91 V CB -0.387 31.524 31.823 0.147 0.000 0.700 91 V HN 0.438 nan 8.190 nan 0.000 0.467 92 M N -1.075 118.745 119.600 0.365 0.000 2.099 92 M HA -0.165 4.314 4.480 -0.001 0.000 0.262 92 M C 2.229 178.727 176.300 0.331 0.000 1.067 92 M CA 1.892 57.430 55.300 0.397 0.000 1.124 92 M CB -0.438 32.643 32.600 0.802 0.000 1.353 92 M HN 0.229 nan 8.290 nan 0.000 0.410 93 M N 0.097 119.941 119.600 0.407 0.000 2.337 93 M HA -0.203 4.276 4.480 -0.001 0.000 0.261 93 M C 1.613 177.988 176.300 0.124 0.000 1.067 93 M CA 1.274 56.757 55.300 0.305 0.000 1.074 93 M CB -0.637 32.041 32.600 0.130 0.000 1.395 93 M HN 0.327 nan 8.290 nan 0.000 0.431 94 L N -0.215 121.018 121.223 0.017 0.000 2.567 94 L HA 0.083 4.422 4.340 -0.001 0.000 0.225 94 L C 1.745 178.557 176.870 -0.097 0.000 1.119 94 L CA 0.126 54.936 54.840 -0.050 0.000 0.871 94 L CB -0.202 41.806 42.059 -0.084 0.000 1.036 94 L HN 0.475 nan 8.230 nan 0.000 0.459 95 M N -2.398 117.084 119.600 -0.197 0.000 2.685 95 M HA 0.390 4.869 4.480 -0.001 0.000 0.355 95 M C -1.042 174.895 176.300 -0.605 0.000 1.197 95 M CA 0.001 55.059 55.300 -0.403 0.000 0.947 95 M CB 0.574 32.847 32.600 -0.545 0.000 1.346 95 M HN -0.197 nan 8.290 nan 0.000 0.516 96 F N 0.544 120.529 119.950 0.059 0.000 2.588 96 F HA 0.382 4.909 4.527 -0.001 0.000 0.314 96 F C 0.636 176.477 175.800 0.069 0.000 1.134 96 F CA -1.189 56.850 58.000 0.065 0.000 0.961 96 F CB 1.356 40.409 39.000 0.089 0.000 1.239 96 F HN 0.004 nan 8.300 nan 0.000 0.448 97 D N 1.452 122.009 120.400 0.262 0.000 2.203 97 D HA -0.164 4.476 4.640 -0.001 0.000 0.199 97 D C 0.511 176.904 176.300 0.156 0.000 0.997 97 D CA 1.602 55.697 54.000 0.159 0.000 0.863 97 D CB 0.260 41.132 40.800 0.120 0.000 0.928 97 D HN 0.592 nan 8.370 nan 0.000 0.458 98 R N -1.462 119.151 120.500 0.189 0.000 2.643 98 R HA 0.586 4.925 4.340 -0.001 0.000 0.269 98 R C -1.428 174.995 176.300 0.205 0.000 1.037 98 R CA -0.758 55.446 56.100 0.173 0.000 0.894 98 R CB 1.365 31.727 30.300 0.102 0.000 1.238 98 R HN -0.304 nan 8.270 nan 0.000 0.459 99 S N 0.997 116.852 115.700 0.259 0.000 2.500 99 S HA 0.647 5.116 4.470 -0.001 0.000 0.301 99 S C -0.697 174.038 174.600 0.226 0.000 1.092 99 S CA -0.740 57.648 58.200 0.313 0.000 1.030 99 S CB 1.971 65.479 63.200 0.514 0.000 1.031 99 S HN 0.516 nan 8.310 nan 0.000 0.483 100 V N 1.180 121.145 119.914 0.085 0.000 2.623 100 V HA 0.853 4.972 4.120 -0.001 0.000 0.304 100 V C -0.953 174.891 176.094 -0.417 0.000 1.054 100 V CA -1.075 61.091 62.300 -0.222 0.000 0.882 100 V CB 0.550 32.241 31.823 -0.220 0.000 1.002 100 V HN 0.811 nan 8.190 nan 0.000 0.424 101 F N 1.464 121.098 119.950 -0.527 0.000 2.679 101 F HA 0.954 5.481 4.527 -0.000 0.000 0.341 101 F C -1.169 174.080 175.800 -0.918 0.000 1.095 101 F CA -1.589 55.921 58.000 -0.817 0.000 1.004 101 F CB 1.520 40.237 39.000 -0.472 0.000 1.388 101 F HN 0.312 nan 8.300 nan 0.000 0.505 102 F N 1.608 121.683 119.950 0.208 0.000 2.513 102 F HA 0.474 5.001 4.527 -0.001 0.000 0.358 102 F C -2.680 173.289 175.800 0.282 0.000 1.118 102 F CA -2.893 55.214 58.000 0.177 0.000 1.037 102 F CB 1.022 40.088 39.000 0.110 0.000 1.276 102 F HN 0.115 nan 8.300 nan 0.000 0.446 103 P HA 0.156 nan 4.420 nan 0.000 0.274 103 P C -2.663 174.885 177.300 0.413 0.000 1.231 103 P CA -1.726 61.640 63.100 0.444 0.000 0.790 103 P CB 0.619 32.623 31.700 0.507 0.000 0.951 104 P HA 0.068 nan 4.420 nan 0.000 0.269 104 P C -0.197 177.272 177.300 0.281 0.000 1.252 104 P CA 0.684 64.028 63.100 0.407 0.000 0.780 104 P CB 0.206 32.102 31.700 0.327 0.000 0.829 105 T N 2.963 117.636 114.554 0.199 0.000 2.864 105 T HA 0.264 4.613 4.350 -0.001 0.000 0.289 105 T C -1.061 173.705 174.700 0.111 0.000 1.082 105 T CA -0.676 61.580 62.100 0.259 0.000 1.009 105 T CB 0.535 69.627 68.868 0.374 0.000 1.234 105 T HN 0.157 nan 8.240 nan 0.000 0.526 106 Y N 2.443 122.810 120.300 0.111 0.000 2.865 106 Y HA 0.108 4.657 4.550 -0.001 0.000 0.338 106 Y C 1.814 177.425 175.900 -0.480 0.000 1.269 106 Y CA 1.048 58.978 58.100 -0.283 0.000 1.585 106 Y CB 0.066 38.193 38.460 -0.555 0.000 1.224 106 Y HN 0.757 nan 8.280 nan 0.000 0.554 107 S N 3.832 119.040 115.700 -0.819 0.000 2.393 107 S HA -0.312 4.158 4.470 -0.001 0.000 0.235 107 S C 2.051 176.046 174.600 -1.008 0.000 1.061 107 S CA 2.306 59.988 58.200 -0.862 0.000 1.129 107 S CB -0.764 62.010 63.200 -0.710 0.000 1.011 107 S HN 0.926 nan 8.310 nan 0.000 0.436 108 C N 0.439 118.801 119.300 -1.562 0.000 2.409 108 C HA -0.027 4.433 4.460 -0.001 0.000 0.288 108 C C 2.147 176.308 174.990 -1.382 0.000 1.395 108 C CA 0.491 58.543 59.018 -1.610 0.000 1.792 108 C CB -2.159 24.336 27.740 -2.075 0.000 1.847 108 C HN 0.721 nan 8.230 nan 0.000 0.534 109 Y N 0.576 120.217 120.300 -1.098 0.000 2.128 109 Y HA -0.260 4.290 4.550 -0.001 0.000 0.284 109 Y C 2.910 178.023 175.900 -1.311 0.000 1.154 109 Y CA 1.746 59.112 58.100 -1.222 0.000 1.149 109 Y CB -0.309 37.273 38.460 -1.463 0.000 0.976 109 Y HN 0.240 nan 8.280 nan 0.000 0.505 110 R N 0.259 120.268 120.500 -0.819 0.000 2.057 110 R HA -0.147 4.193 4.340 -0.001 0.000 0.229 110 R C 2.105 178.192 176.300 -0.355 0.000 1.136 110 R CA 1.354 57.230 56.100 -0.372 0.000 0.952 110 R CB -0.282 29.983 30.300 -0.058 0.000 0.848 110 R HN 0.218 nan 8.270 nan 0.000 0.430 111 I N 0.712 121.058 120.570 -0.373 0.000 2.145 111 I HA -0.343 3.827 4.170 -0.001 0.000 0.244 111 I C 2.154 178.247 176.117 -0.041 0.000 1.075 111 I CA 1.788 62.948 61.300 -0.234 0.000 1.332 111 I CB -1.127 36.660 38.000 -0.355 0.000 1.033 111 I HN 0.269 nan 8.210 nan 0.000 0.410 112 F N 0.552 120.342 119.950 -0.266 0.000 2.407 112 F HA -0.087 4.440 4.527 -0.001 0.000 0.299 112 F C 2.524 178.155 175.800 -0.282 0.000 1.097 112 F CA 0.229 58.091 58.000 -0.230 0.000 1.422 112 F CB -0.157 38.706 39.000 -0.228 0.000 1.067 112 F HN 0.063 nan 8.300 nan 0.000 0.539 113 A N 0.264 122.995 122.820 -0.148 0.000 1.854 113 A HA -0.165 4.155 4.320 -0.001 0.000 0.214 113 A C 2.265 179.800 177.584 -0.082 0.000 1.192 113 A CA 1.174 53.074 52.037 -0.228 0.000 0.611 113 A CB -0.449 18.099 19.000 -0.752 0.000 0.832 113 A HN 0.070 nan 8.150 nan 0.000 0.442 114 K N 0.106 120.468 120.400 -0.063 0.000 2.155 114 K HA 0.031 4.351 4.320 -0.001 0.000 0.203 114 K C 2.074 178.718 176.600 0.073 0.000 1.052 114 K CA 1.149 57.510 56.287 0.123 0.000 0.948 114 K CB -0.398 32.189 32.500 0.145 0.000 0.728 114 K HN 0.351 nan 8.250 nan 0.000 0.448 115 A N 1.205 124.044 122.820 0.033 0.000 1.824 115 A HA -0.153 4.166 4.320 -0.001 0.000 0.215 115 A C 2.229 179.790 177.584 -0.038 0.000 1.209 115 A CA 2.417 54.468 52.037 0.024 0.000 0.614 115 A CB -1.246 17.796 19.000 0.070 0.000 0.852 115 A HN 0.193 nan 8.150 nan 0.000 0.447 116 V N -2.520 117.295 119.914 -0.165 0.000 2.568 116 V HA 0.209 4.329 4.120 -0.001 0.000 0.253 116 V C 1.623 177.678 176.094 -0.065 0.000 1.072 116 V CA 1.702 63.877 62.300 -0.209 0.000 1.084 116 V CB -1.612 29.987 31.823 -0.374 0.000 0.676 116 V HN 2.084 nan 8.190 nan 0.000 0.469 117 G N -0.451 108.353 108.800 0.006 0.000 2.171 117 G HA2 0.054 4.013 3.960 -0.001 0.000 0.238 117 G HA3 0.054 4.013 3.960 -0.001 0.000 0.238 117 G C 0.148 175.102 174.900 0.090 0.000 1.039 117 G CA 0.186 45.324 45.100 0.062 0.000 0.759 117 G HN 1.738 nan 8.290 nan 0.000 0.501 118 A N -0.172 122.721 122.820 0.122 0.000 2.340 118 A HA 0.699 5.019 4.320 -0.001 0.000 0.268 118 A C 0.672 178.418 177.584 0.270 0.000 1.100 118 A CA -0.139 51.998 52.037 0.168 0.000 0.803 118 A CB 0.492 19.595 19.000 0.171 0.000 1.043 118 A HN 0.475 nan 8.150 nan 0.000 0.488 119 K N 1.014 121.539 120.400 0.208 0.000 2.339 119 K HA 0.451 4.771 4.320 -0.001 0.000 0.286 119 K C -0.916 175.836 176.600 0.253 0.000 1.050 119 K CA 0.423 56.808 56.287 0.164 0.000 0.956 119 K CB 0.304 32.856 32.500 0.088 0.000 0.990 119 K HN 0.592 nan 8.250 nan 0.000 0.475 120 F N 0.585 120.550 119.950 0.025 0.000 2.619 120 F HA 0.580 5.107 4.527 -0.000 0.000 0.308 120 F C -1.692 174.050 175.800 -0.097 0.000 1.097 120 F CA -1.318 56.662 58.000 -0.033 0.000 0.953 120 F CB 1.328 40.337 39.000 0.015 0.000 1.287 120 F HN 0.309 nan 8.300 nan 0.000 0.446 121 L N 3.925 125.065 121.223 -0.138 0.000 2.529 121 L HA 0.336 4.675 4.340 -0.001 0.000 0.260 121 L C -1.033 175.739 176.870 -0.163 0.000 0.997 121 L CA -0.454 54.268 54.840 -0.197 0.000 0.885 121 L CB 1.423 43.402 42.059 -0.134 0.000 1.185 121 L HN 0.881 nan 8.230 nan 0.000 0.442 122 E N 3.924 124.028 120.200 -0.159 0.000 2.180 122 E HA 0.309 4.658 4.350 -0.001 0.000 0.283 122 E C -1.092 175.500 176.600 -0.013 0.000 1.061 122 E CA -0.670 55.581 56.400 -0.248 0.000 0.861 122 E CB 1.784 31.312 29.700 -0.287 0.000 1.056 122 E HN 0.216 nan 8.360 nan 0.000 0.407 123 V N 6.426 126.405 119.914 0.108 0.000 2.350 123 V HA 0.248 4.368 4.120 -0.001 0.000 0.276 123 V C -1.664 174.614 176.094 0.308 0.000 1.028 123 V CA -1.926 60.502 62.300 0.214 0.000 0.860 123 V CB 1.053 33.027 31.823 0.252 0.000 0.990 123 V HN 0.787 nan 8.190 nan 0.000 0.453 124 P HA 0.065 nan 4.420 nan 0.000 0.270 124 P C -0.527 176.888 177.300 0.192 0.000 1.227 124 P CA -0.079 63.154 63.100 0.222 0.000 0.788 124 P CB 1.014 32.810 31.700 0.160 0.000 0.926 125 L N 1.016 122.367 121.223 0.213 0.000 2.375 125 L HA 0.237 4.577 4.340 -0.001 0.000 0.271 125 L C 1.713 178.641 176.870 0.096 0.000 1.107 125 L CA -0.573 54.362 54.840 0.158 0.000 0.806 125 L CB 0.524 42.731 42.059 0.246 0.000 1.146 125 L HN 0.480 nan 8.230 nan 0.000 0.447 126 T N -1.068 113.515 114.554 0.047 0.000 2.663 126 T HA 0.011 4.360 4.350 -0.001 0.000 0.325 126 T C 0.803 175.515 174.700 0.019 0.000 1.059 126 T CA -0.279 61.834 62.100 0.022 0.000 1.039 126 T CB 0.427 69.294 68.868 -0.001 0.000 0.996 126 T HN 0.570 nan 8.240 nan 0.000 0.539 127 K N -0.201 120.199 120.400 0.001 0.000 2.525 127 K HA 0.012 4.331 4.320 -0.001 0.000 0.192 127 K C 1.109 177.686 176.600 -0.039 0.000 1.029 127 K CA 0.698 56.975 56.287 -0.017 0.000 1.029 127 K CB -0.083 32.400 32.500 -0.027 0.000 0.814 127 K HN 0.658 nan 8.250 nan 0.000 0.503 128 D N 0.251 120.631 120.400 -0.034 0.000 2.339 128 D HA 0.016 4.655 4.640 -0.001 0.000 0.217 128 D C -0.432 175.816 176.300 -0.087 0.000 1.050 128 D CA 0.052 54.025 54.000 -0.046 0.000 0.856 128 D CB 0.121 40.906 40.800 -0.025 0.000 0.922 128 D HN -0.045 nan 8.370 nan 0.000 0.518 129 L N -0.019 121.145 121.223 -0.097 0.000 3.601 129 L HA -0.253 4.086 4.340 -0.001 0.000 0.469 129 L C -0.143 176.541 176.870 -0.311 0.000 1.294 129 L CA 0.948 55.638 54.840 -0.249 0.000 0.829 129 L CB -1.704 40.124 42.059 -0.385 0.000 1.628 129 L HN 0.149 nan 8.230 nan 0.000 0.868 130 R N -0.123 120.384 120.500 0.013 0.000 2.680 130 R HA 0.560 4.900 4.340 -0.001 0.000 0.269 130 R C -0.188 176.277 176.300 0.274 0.000 1.026 130 R CA -1.236 55.024 56.100 0.267 0.000 0.889 130 R CB 1.578 31.971 30.300 0.154 0.000 1.241 130 R HN 0.008 nan 8.270 nan 0.000 0.463 131 I N 5.021 125.783 120.570 0.320 0.000 3.045 131 I HA -0.105 4.065 4.170 -0.001 0.000 0.306 131 I C -1.291 174.664 176.117 -0.271 0.000 1.232 131 I CA -0.018 61.152 61.300 -0.217 0.000 1.415 131 I CB -0.526 37.246 38.000 -0.380 0.000 1.364 131 I HN 0.510 nan 8.210 nan 0.000 0.538 132 P HA 0.150 nan 4.420 nan 0.000 0.320 132 P C -0.763 176.361 177.300 -0.294 0.000 1.421 132 P CA 0.123 63.064 63.100 -0.266 0.000 0.868 132 P CB 0.618 32.186 31.700 -0.220 0.000 2.140 133 E N -1.123 118.944 120.200 -0.222 0.000 2.506 133 E HA 0.414 4.764 4.350 -0.001 0.000 0.308 133 E C -0.307 176.248 176.600 -0.074 0.000 0.931 133 E CA -0.908 55.402 56.400 -0.151 0.000 0.800 133 E CB 1.136 30.774 29.700 -0.103 0.000 1.292 133 E HN 0.139 nan 8.360 nan 0.000 0.401 134 V N 1.403 121.304 119.914 -0.021 0.000 3.743 134 V HA 0.336 4.455 4.120 -0.001 0.000 0.274 134 V C 0.616 176.711 176.094 0.003 0.000 1.001 134 V CA 0.177 62.492 62.300 0.025 0.000 0.890 134 V CB 0.272 32.146 31.823 0.084 0.000 1.225 134 V HN 0.729 nan 8.190 nan 0.000 0.411 135 N N -0.109 118.596 118.700 0.008 0.000 2.197 135 N HA 0.170 4.910 4.740 -0.001 0.000 0.184 135 N C 0.514 176.023 175.510 -0.003 0.000 1.030 135 N CA 1.372 54.421 53.050 -0.002 0.000 0.851 135 N CB -0.247 38.239 38.487 -0.002 0.000 1.003 135 N HN 0.786 nan 8.380 nan 0.000 0.430 136 V N -4.014 115.901 119.914 0.001 0.000 3.184 136 V HA 0.979 5.099 4.120 -0.001 0.000 0.308 136 V C -0.192 175.900 176.094 -0.004 0.000 1.243 136 V CA -0.806 61.493 62.300 -0.002 0.000 1.058 136 V CB 1.218 33.040 31.823 -0.001 0.000 1.183 136 V HN 0.217 nan 8.190 nan 0.000 0.471 137 G N 0.048 108.842 108.800 -0.010 0.000 1.787 137 G HA2 0.487 4.447 3.960 -0.001 0.000 0.235 137 G HA3 0.487 4.447 3.960 -0.001 0.000 0.235 137 G C -0.906 173.981 174.900 -0.022 0.000 1.736 137 G CA 0.568 45.654 45.100 -0.023 0.000 0.927 137 G HN 1.304 nan 8.290 nan 0.000 0.646 138 E N 1.689 121.881 120.200 -0.014 0.000 3.968 138 E HA 0.287 4.636 4.350 -0.001 0.000 0.219 138 E C 1.503 178.117 176.600 0.023 0.000 1.310 138 E CA 1.071 57.475 56.400 0.007 0.000 1.622 138 E CB -0.178 29.534 29.700 0.020 0.000 1.730 138 E HN 0.985 nan 8.360 nan 0.000 0.629 139 G N 1.574 110.399 108.800 0.043 0.000 4.126 139 G HA2 0.520 4.480 3.960 -0.001 0.000 0.282 139 G HA3 0.520 4.480 3.960 -0.001 0.000 0.282 139 G C -1.106 173.838 174.900 0.073 0.000 1.221 139 G CA 0.140 45.297 45.100 0.095 0.000 1.527 139 G HN 0.305 nan 8.290 nan 0.000 0.612 140 D N -1.079 119.257 120.400 -0.108 0.000 2.759 140 D HA 0.568 5.208 4.640 -0.001 0.000 0.321 140 D C -1.122 174.771 176.300 -0.679 0.000 1.267 140 D CA -0.762 53.099 54.000 -0.232 0.000 0.933 140 D CB 1.798 42.558 40.800 -0.067 0.000 1.431 140 D HN 0.117 nan 8.370 nan 0.000 0.504 141 V N -0.452 119.143 119.914 -0.532 0.000 2.876 141 V HA 0.721 4.841 4.120 -0.001 0.000 0.312 141 V C -1.426 174.503 176.094 -0.275 0.000 1.085 141 V CA -0.865 61.103 62.300 -0.553 0.000 0.945 141 V CB 1.997 33.467 31.823 -0.589 0.000 1.017 141 V HN 0.801 nan 8.190 nan 0.000 0.428 142 V N 3.009 122.735 119.914 -0.313 0.000 2.305 142 V HA 0.564 4.684 4.120 -0.001 0.000 0.275 142 V C -0.573 175.338 176.094 -0.304 0.000 1.020 142 V CA -0.509 61.643 62.300 -0.246 0.000 0.811 142 V CB 0.583 32.329 31.823 -0.128 0.000 1.031 142 V HN 0.639 nan 8.190 nan 0.000 0.439 143 F N 6.438 126.270 119.950 -0.196 0.000 2.556 143 F HA 0.449 4.976 4.527 -0.001 0.000 0.344 143 F C 0.832 176.344 175.800 -0.479 0.000 1.255 143 F CA -0.461 57.347 58.000 -0.321 0.000 1.091 143 F CB 0.350 39.040 39.000 -0.518 0.000 1.325 143 F HN 0.596 nan 8.300 nan 0.000 0.627 144 I N 3.356 123.848 120.570 -0.129 0.000 2.428 144 I HA 0.421 4.591 4.170 -0.001 0.000 0.279 144 I C -2.682 173.484 176.117 0.081 0.000 1.040 144 I CA -2.489 58.761 61.300 -0.084 0.000 1.171 144 I CB 1.242 39.115 38.000 -0.212 0.000 1.312 144 I HN 0.129 nan 8.210 nan 0.000 0.470 145 P HA 0.016 nan 4.420 nan 0.000 0.266 145 P C -1.013 176.488 177.300 0.335 0.000 1.215 145 P CA 0.300 63.615 63.100 0.359 0.000 0.763 145 P CB 0.663 32.653 31.700 0.483 0.000 0.806 146 N N 4.388 123.246 118.700 0.264 0.000 2.540 146 N HA 0.298 5.037 4.740 -0.001 0.000 0.275 146 N C -2.805 172.823 175.510 0.198 0.000 1.053 146 N CA -2.122 51.061 53.050 0.221 0.000 0.876 146 N CB 1.651 40.263 38.487 0.208 0.000 1.284 146 N HN 0.070 nan 8.380 nan 0.000 0.518 147 P HA 0.015 nan 4.420 nan 0.000 0.268 147 P C -0.580 176.798 177.300 0.130 0.000 1.208 147 P CA -0.006 63.113 63.100 0.032 0.000 0.777 147 P CB 0.617 32.327 31.700 0.017 0.000 0.875 148 N N 1.987 120.625 118.700 -0.104 0.000 2.399 148 N HA 0.087 4.827 4.740 -0.001 0.000 0.250 148 N C -0.323 175.284 175.510 0.161 0.000 1.272 148 N CA 0.001 53.074 53.050 0.039 0.000 0.928 148 N CB 0.300 38.601 38.487 -0.311 0.000 1.158 148 N HN 0.328 nan 8.380 nan 0.000 0.463 149 N N 0.117 118.946 118.700 0.214 0.000 2.229 149 N HA 0.362 5.101 4.740 -0.001 0.000 0.298 149 N C -2.572 172.954 175.510 0.027 0.000 1.114 149 N CA -1.724 51.379 53.050 0.087 0.000 0.776 149 N CB 2.506 41.031 38.487 0.064 0.000 1.501 149 N HN 0.404 nan 8.380 nan 0.000 0.474 150 P HA 0.103 nan 4.420 nan 0.000 0.261 150 P C 0.865 177.993 177.300 -0.287 0.000 1.268 150 P CA 0.310 63.200 63.100 -0.351 0.000 0.833 150 P CB 0.485 31.913 31.700 -0.454 0.000 1.231 151 T N -0.488 113.920 114.554 -0.244 0.000 2.985 151 T HA 0.155 4.504 4.350 -0.001 0.000 0.266 151 T C 1.446 176.246 174.700 0.167 0.000 1.076 151 T CA 1.516 63.538 62.100 -0.129 0.000 1.135 151 T CB -0.958 67.941 68.868 0.050 0.000 0.890 151 T HN 0.252 nan 8.240 nan 0.000 0.480 152 G N 2.422 111.343 108.800 0.202 0.000 2.176 152 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.252 152 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.252 152 G C 0.093 174.893 174.900 -0.166 0.000 1.024 152 G CA 0.536 45.559 45.100 -0.129 0.000 0.755 152 G HN 0.925 nan 8.290 nan 0.000 0.507 153 H N -1.534 117.451 119.070 -0.142 0.000 2.423 153 H HA 0.747 5.302 4.556 -0.001 0.000 0.309 153 H C -0.325 174.856 175.328 -0.245 0.000 1.584 153 H CA -0.077 55.858 56.048 -0.188 0.000 1.504 153 H CB 1.088 30.724 29.762 -0.211 0.000 1.740 153 H HN 0.347 nan 8.280 nan 0.000 0.744 154 V N 0.850 120.587 119.914 -0.295 0.000 2.638 154 V HA 0.196 4.315 4.120 -0.001 0.000 0.306 154 V C -0.882 175.091 176.094 -0.203 0.000 1.052 154 V CA -0.660 61.444 62.300 -0.326 0.000 0.885 154 V CB 1.392 33.093 31.823 -0.202 0.000 0.999 154 V HN 0.525 nan 8.190 nan 0.000 0.424 155 F N 2.415 122.336 119.950 -0.049 0.000 2.411 155 F HA 0.439 4.965 4.527 -0.001 0.000 0.350 155 F C 1.058 176.828 175.800 -0.051 0.000 1.114 155 F CA -0.285 57.720 58.000 0.009 0.000 1.135 155 F CB 0.784 39.764 39.000 -0.034 0.000 1.120 155 F HN 0.504 nan 8.300 nan 0.000 0.495 156 E N 2.381 122.686 120.200 0.174 0.000 2.421 156 E HA 0.109 4.459 4.350 -0.001 0.000 0.253 156 E C 1.262 177.881 176.600 0.033 0.000 1.277 156 E CA -0.540 55.942 56.400 0.137 0.000 0.968 156 E CB 0.554 30.339 29.700 0.143 0.000 1.040 156 E HN 0.624 nan 8.360 nan 0.000 0.512 157 R N 0.726 121.305 120.500 0.132 0.000 2.127 157 R HA -0.182 4.158 4.340 -0.001 0.000 0.238 157 R C 1.462 177.801 176.300 0.065 0.000 1.134 157 R CA 1.553 57.782 56.100 0.216 0.000 0.975 157 R CB -0.317 30.247 30.300 0.440 0.000 0.865 157 R HN 0.494 nan 8.270 nan 0.000 0.447 158 E N 1.016 121.246 120.200 0.050 0.000 2.058 158 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 158 E C 1.827 178.396 176.600 -0.051 0.000 0.997 158 E CA 1.744 58.144 56.400 -0.001 0.000 0.801 158 E CB -0.022 29.691 29.700 0.021 0.000 0.746 158 E HN 0.434 nan 8.360 nan 0.000 0.450 159 E N 0.566 120.746 120.200 -0.033 0.000 2.058 159 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 159 E C 2.042 178.540 176.600 -0.169 0.000 0.997 159 E CA 0.917 57.266 56.400 -0.085 0.000 0.801 159 E CB -0.166 29.519 29.700 -0.025 0.000 0.746 159 E HN 0.215 nan 8.360 nan 0.000 0.450 160 I N 1.218 121.675 120.570 -0.189 0.000 2.090 160 I HA -0.233 3.937 4.170 -0.001 0.000 0.236 160 I C 2.051 177.953 176.117 -0.359 0.000 1.064 160 I CA 1.450 62.587 61.300 -0.271 0.000 1.324 160 I CB -1.588 36.275 38.000 -0.228 0.000 1.044 160 I HN 0.186 nan 8.210 nan 0.000 0.399 161 E N 0.551 120.498 120.200 -0.422 0.000 2.108 161 E HA -0.301 4.048 4.350 -0.001 0.000 0.203 161 E C 2.327 178.785 176.600 -0.237 0.000 1.022 161 E CA 1.799 57.953 56.400 -0.409 0.000 0.823 161 E CB -0.359 29.162 29.700 -0.297 0.000 0.744 161 E HN 0.403 nan 8.360 nan 0.000 0.456 162 R N 1.141 121.536 120.500 -0.175 0.000 2.080 162 R HA -0.188 4.151 4.340 -0.001 0.000 0.236 162 R C 2.242 178.466 176.300 -0.127 0.000 1.137 162 R CA 2.092 58.117 56.100 -0.126 0.000 0.943 162 R CB -0.289 29.945 30.300 -0.110 0.000 0.846 162 R HN 0.290 nan 8.270 nan 0.000 0.431 163 I N -0.705 119.772 120.570 -0.154 0.000 3.793 163 I HA 0.092 4.262 4.170 -0.001 0.000 0.315 163 I C 1.458 177.474 176.117 -0.168 0.000 1.275 163 I CA 0.306 61.526 61.300 -0.133 0.000 1.214 163 I CB 0.074 38.007 38.000 -0.111 0.000 1.018 163 I HN 0.115 nan 8.210 nan 0.000 0.439 164 L N 1.000 122.088 121.223 -0.224 0.000 2.062 164 L HA 0.188 4.527 4.340 -0.001 0.000 0.202 164 L C 1.877 178.660 176.870 -0.145 0.000 1.079 164 L CA 1.729 56.399 54.840 -0.283 0.000 0.755 164 L CB -0.637 41.106 42.059 -0.528 0.000 0.913 164 L HN 0.067 nan 8.230 nan 0.000 0.445 165 K N -0.422 119.937 120.400 -0.068 0.000 2.522 165 K HA 0.038 4.358 4.320 -0.001 0.000 0.194 165 K C 1.502 178.087 176.600 -0.025 0.000 1.026 165 K CA 0.460 56.754 56.287 0.012 0.000 1.119 165 K CB -0.381 32.157 32.500 0.063 0.000 0.856 165 K HN 0.359 nan 8.250 nan 0.000 0.513 166 T N -0.982 113.540 114.554 -0.054 0.000 3.163 166 T HA 0.013 4.362 4.350 -0.001 0.000 0.260 166 T C 1.189 175.868 174.700 -0.034 0.000 1.156 166 T CA 1.306 63.379 62.100 -0.045 0.000 1.072 166 T CB 0.004 68.839 68.868 -0.055 0.000 0.937 166 T HN 0.562 nan 8.240 nan 0.000 0.528 167 G N 0.260 109.040 108.800 -0.033 0.000 2.254 167 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.225 167 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.225 167 G C 0.330 175.216 174.900 -0.023 0.000 1.003 167 G CA -0.047 45.044 45.100 -0.015 0.000 0.622 167 G HN 0.989 nan 8.290 nan 0.000 0.507 168 A N 0.178 122.962 122.820 -0.059 0.000 2.371 168 A HA 0.648 4.967 4.320 -0.001 0.000 0.257 168 A C -0.125 177.378 177.584 -0.136 0.000 1.089 168 A CA -0.169 51.812 52.037 -0.094 0.000 0.794 168 A CB 0.354 19.289 19.000 -0.108 0.000 1.029 168 A HN 1.200 nan 8.150 nan 0.000 0.488 169 F N 3.133 122.876 119.950 -0.345 0.000 2.472 169 F HA 0.403 4.930 4.527 -0.001 0.000 0.364 169 F C 0.152 175.702 175.800 -0.417 0.000 1.090 169 F CA 0.142 57.917 58.000 -0.375 0.000 1.188 169 F CB 0.660 39.352 39.000 -0.513 0.000 1.105 169 F HN 0.322 nan 8.300 nan 0.000 0.536 170 V N 5.801 125.373 119.914 -0.570 0.000 2.509 170 V HA 0.617 4.737 4.120 -0.001 0.000 0.284 170 V C 0.126 175.997 176.094 -0.370 0.000 1.047 170 V CA -0.653 61.403 62.300 -0.406 0.000 0.952 170 V CB 0.986 32.585 31.823 -0.374 0.000 0.988 170 V HN 0.906 nan 8.190 nan 0.000 0.469 171 A N 6.500 129.145 122.820 -0.292 0.000 2.483 171 A HA 0.695 5.014 4.320 -0.001 0.000 0.308 171 A C -0.406 177.106 177.584 -0.120 0.000 1.291 171 A CA -0.541 51.356 52.037 -0.233 0.000 0.774 171 A CB 0.390 19.080 19.000 -0.517 0.000 1.134 171 A HN 1.037 nan 8.150 nan 0.000 0.471 172 L N 0.481 121.672 121.223 -0.053 0.000 2.282 172 L HA 0.536 4.876 4.340 -0.001 0.000 0.287 172 L C -0.297 176.630 176.870 0.094 0.000 1.075 172 L CA -0.608 54.246 54.840 0.024 0.000 0.839 172 L CB 0.714 42.785 42.059 0.020 0.000 1.219 172 L HN 0.445 nan 8.230 nan 0.000 0.434 173 D N 3.539 124.049 120.400 0.183 0.000 2.441 173 D HA -0.007 4.633 4.640 -0.001 0.000 0.243 173 D C 0.436 176.806 176.300 0.116 0.000 1.257 173 D CA 0.114 54.228 54.000 0.190 0.000 1.027 173 D CB 0.495 41.511 40.800 0.360 0.000 1.084 173 D HN 0.652 nan 8.370 nan 0.000 0.514 174 E N 2.556 122.789 120.200 0.055 0.000 2.379 174 E HA 0.037 4.386 4.350 -0.001 0.000 0.209 174 E C 1.321 177.911 176.600 -0.017 0.000 1.284 174 E CA -0.251 56.195 56.400 0.077 0.000 1.333 174 E CB 0.100 29.847 29.700 0.077 0.000 1.307 174 E HN 0.565 nan 8.360 nan 0.000 0.441 175 A N 0.139 122.847 122.820 -0.187 0.000 2.285 175 A HA -0.176 4.144 4.320 -0.001 0.000 0.214 175 A C 0.644 177.779 177.584 -0.750 0.000 1.188 175 A CA 1.118 52.836 52.037 -0.533 0.000 0.707 175 A CB -0.321 18.181 19.000 -0.830 0.000 0.771 175 A HN 0.374 nan 8.150 nan 0.000 0.488 176 Y N -3.685 116.721 120.300 0.178 0.000 2.738 176 Y HA 0.160 4.710 4.550 -0.001 0.000 0.249 176 Y C 1.132 177.172 175.900 0.233 0.000 1.157 176 Y CA -1.028 57.244 58.100 0.286 0.000 1.189 176 Y CB -0.796 37.870 38.460 0.342 0.000 1.262 176 Y HN 0.395 nan 8.280 nan 0.000 0.554 177 Y N 1.773 122.146 120.300 0.122 0.000 2.151 177 Y HA -0.272 4.277 4.550 -0.001 0.000 0.284 177 Y C 1.563 177.474 175.900 0.018 0.000 1.166 177 Y CA 2.208 60.364 58.100 0.093 0.000 1.163 177 Y CB 0.023 38.493 38.460 0.017 0.000 0.974 177 Y HN 0.106 nan 8.280 nan 0.000 0.511 178 E N -0.234 119.850 120.200 -0.193 0.000 2.267 178 E HA -0.147 4.203 4.350 -0.001 0.000 0.197 178 E C 1.494 177.771 176.600 -0.539 0.000 0.998 178 E CA 1.662 57.773 56.400 -0.483 0.000 0.830 178 E CB -0.401 28.953 29.700 -0.577 0.000 0.751 178 E HN 0.598 nan 8.360 nan 0.000 0.491 179 F N -1.636 118.280 119.950 -0.056 0.000 2.374 179 F HA 0.113 4.639 4.527 -0.001 0.000 0.291 179 F C 2.227 177.988 175.800 -0.066 0.000 1.084 179 F CA 0.718 58.694 58.000 -0.040 0.000 1.413 179 F CB -0.589 38.427 39.000 0.027 0.000 1.099 179 F HN 0.075 nan 8.300 nan 0.000 0.534 180 H N -0.269 118.818 119.070 0.028 0.000 2.293 180 H HA 0.114 4.669 4.556 -0.001 0.000 0.300 180 H C 2.124 177.370 175.328 -0.137 0.000 1.082 180 H CA 2.132 58.158 56.048 -0.037 0.000 1.308 180 H CB -0.354 29.410 29.762 0.003 0.000 1.375 180 H HN 0.293 nan 8.280 nan 0.000 0.495 181 G N -0.859 107.680 108.800 -0.435 0.000 2.436 181 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.204 181 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.204 181 G C 0.262 174.907 174.900 -0.426 0.000 1.026 181 G CA 0.188 44.990 45.100 -0.495 0.000 0.658 181 G HN 0.636 nan 8.290 nan 0.000 0.499 182 E N 0.765 120.797 120.200 -0.281 0.000 2.221 182 E HA 0.688 5.038 4.350 -0.001 0.000 0.268 182 E C -0.239 176.490 176.600 0.216 0.000 0.933 182 E CA -0.072 56.305 56.400 -0.039 0.000 0.809 182 E CB 1.706 31.327 29.700 -0.132 0.000 1.190 182 E HN 0.557 nan 8.360 nan 0.000 0.406 183 S N 1.614 117.365 115.700 0.085 0.000 2.549 183 S HA 0.349 4.818 4.470 -0.001 0.000 0.280 183 S C -0.958 173.461 174.600 -0.302 0.000 1.109 183 S CA -0.762 57.468 58.200 0.049 0.000 0.905 183 S CB 0.550 63.764 63.200 0.024 0.000 1.081 183 S HN 0.522 nan 8.310 nan 0.000 0.477 184 Y N 1.489 121.714 120.300 -0.126 0.000 2.882 184 Y HA 0.311 4.861 4.550 -0.000 0.000 0.361 184 Y C 1.359 177.124 175.900 -0.226 0.000 1.058 184 Y CA -0.602 57.268 58.100 -0.383 0.000 1.575 184 Y CB -0.266 37.857 38.460 -0.563 0.000 1.383 184 Y HN 0.572 nan 8.280 nan 0.000 0.515 185 V N -0.724 119.181 119.914 -0.014 0.000 2.667 185 V HA -0.214 3.905 4.120 -0.001 0.000 0.252 185 V C 1.763 177.971 176.094 0.190 0.000 1.065 185 V CA 1.410 63.779 62.300 0.115 0.000 1.083 185 V CB -0.140 31.750 31.823 0.111 0.000 0.692 185 V HN 0.519 nan 8.190 nan 0.000 0.468 186 D N 0.675 121.099 120.400 0.041 0.000 2.126 186 D HA -0.243 4.396 4.640 -0.001 0.000 0.190 186 D C 2.047 178.389 176.300 0.069 0.000 1.001 186 D CA 1.704 55.686 54.000 -0.031 0.000 0.841 186 D CB -0.345 40.404 40.800 -0.085 0.000 0.949 186 D HN 0.498 nan 8.370 nan 0.000 0.446 187 F N 0.163 120.131 119.950 0.030 0.000 2.257 187 F HA -0.227 4.299 4.527 -0.001 0.000 0.302 187 F C 2.320 178.154 175.800 0.057 0.000 1.056 187 F CA -0.322 57.679 58.000 0.001 0.000 1.353 187 F CB -0.043 38.889 39.000 -0.114 0.000 1.064 187 F HN 0.011 nan 8.300 nan 0.000 0.520 188 L N 0.585 121.951 121.223 0.238 0.000 2.395 188 L HA -0.106 4.234 4.340 -0.001 0.000 0.218 188 L C 1.925 178.861 176.870 0.110 0.000 1.130 188 L CA 1.378 56.348 54.840 0.216 0.000 0.826 188 L CB -0.620 41.645 42.059 0.343 0.000 0.941 188 L HN -0.078 nan 8.230 nan 0.000 0.451 189 K N -0.484 119.820 120.400 -0.161 0.000 2.026 189 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 189 K C 1.798 178.345 176.600 -0.090 0.000 1.048 189 K CA 1.868 57.944 56.287 -0.353 0.000 0.929 189 K CB -0.032 32.174 32.500 -0.490 0.000 0.713 189 K HN 0.188 nan 8.250 nan 0.000 0.439 190 K N -0.970 119.432 120.400 0.004 0.000 2.335 190 K HA 0.097 4.416 4.320 -0.001 0.000 0.195 190 K C -0.169 176.303 176.600 -0.213 0.000 1.058 190 K CA 0.376 56.583 56.287 -0.133 0.000 0.988 190 K CB 0.365 32.699 32.500 -0.278 0.000 0.880 190 K HN 0.005 nan 8.250 nan 0.000 0.513 191 Y N 1.007 121.270 120.300 -0.062 0.000 2.342 191 Y HA 0.276 4.826 4.550 -0.001 0.000 0.334 191 Y C 0.889 176.749 175.900 -0.066 0.000 1.067 191 Y CA -0.841 57.207 58.100 -0.087 0.000 1.128 191 Y CB 1.273 39.641 38.460 -0.154 0.000 1.200 191 Y HN -0.053 nan 8.280 nan 0.000 0.464 192 E N 0.912 121.159 120.200 0.078 0.000 2.460 192 E HA -0.040 4.309 4.350 -0.001 0.000 0.200 192 E C 0.007 176.605 176.600 -0.003 0.000 1.011 192 E CA 0.177 56.623 56.400 0.077 0.000 0.912 192 E CB 0.168 29.935 29.700 0.113 0.000 0.953 192 E HN 0.708 nan 8.360 nan 0.000 0.494 193 N N 1.168 119.786 118.700 -0.137 0.000 2.623 193 N HA 0.125 4.864 4.740 -0.001 0.000 0.263 193 N C -0.515 174.275 175.510 -1.200 0.000 1.218 193 N CA 0.029 52.802 53.050 -0.461 0.000 0.949 193 N CB 0.186 38.562 38.487 -0.185 0.000 1.270 193 N HN -0.011 nan 8.380 nan 0.000 0.507 194 L N -0.949 119.562 121.223 -1.188 0.000 2.359 194 L HA 0.937 5.277 4.340 -0.001 0.000 0.256 194 L C -1.534 174.903 176.870 -0.723 0.000 1.026 194 L CA -0.949 53.308 54.840 -0.972 0.000 0.828 194 L CB 2.104 43.936 42.059 -0.378 0.000 1.406 194 L HN 0.177 nan 8.230 nan 0.000 0.413 195 A N 2.177 124.764 122.820 -0.387 0.000 2.589 195 A HA 0.744 5.063 4.320 -0.001 0.000 0.296 195 A C -1.990 175.561 177.584 -0.054 0.000 1.062 195 A CA -0.498 51.460 52.037 -0.132 0.000 0.686 195 A CB 1.762 20.707 19.000 -0.091 0.000 1.282 195 A HN 0.565 nan 8.150 nan 0.000 0.404 196 V N 2.638 122.548 119.914 -0.007 0.000 2.376 196 V HA 0.392 4.512 4.120 -0.001 0.000 0.287 196 V C -0.686 175.381 176.094 -0.045 0.000 1.015 196 V CA -0.267 62.025 62.300 -0.015 0.000 0.834 196 V CB 0.906 32.716 31.823 -0.022 0.000 1.001 196 V HN 0.685 nan 8.190 nan 0.000 0.428 197 I N 6.000 126.560 120.570 -0.017 0.000 2.395 197 I HA 0.505 4.674 4.170 -0.001 0.000 0.289 197 I C 0.618 176.621 176.117 -0.190 0.000 1.023 197 I CA 0.427 61.699 61.300 -0.046 0.000 1.350 197 I CB 0.567 38.630 38.000 0.105 0.000 1.409 197 I HN 0.490 nan 8.210 nan 0.000 0.507 198 R N 2.657 122.917 120.500 -0.399 0.000 2.905 198 R HA 0.809 5.148 4.340 -0.001 0.000 0.260 198 R C -0.698 175.381 176.300 -0.367 0.000 1.086 198 R CA -0.822 54.922 56.100 -0.594 0.000 0.978 198 R CB 2.274 31.672 30.300 -1.503 0.000 1.215 198 R HN 0.620 nan 8.270 nan 0.000 0.480 199 T N -1.046 113.398 114.554 -0.184 0.000 2.786 199 T HA 0.447 4.797 4.350 -0.001 0.000 0.316 199 T C -0.919 173.934 174.700 0.255 0.000 1.503 199 T CA -0.407 61.757 62.100 0.106 0.000 1.019 199 T CB 0.794 69.672 68.868 0.017 0.000 1.415 199 T HN 0.311 nan 8.240 nan 0.000 0.496 200 F N 0.929 121.026 119.950 0.244 0.000 2.720 200 F HA 0.306 4.832 4.527 -0.001 0.000 0.301 200 F C 2.584 178.520 175.800 0.227 0.000 1.103 200 F CA -0.109 58.127 58.000 0.393 0.000 1.291 200 F CB 0.165 39.258 39.000 0.155 0.000 1.086 200 F HN 0.496 nan 8.300 nan 0.000 0.592 201 S N 0.160 116.029 115.700 0.281 0.000 2.383 201 S HA -0.157 4.313 4.470 -0.001 0.000 0.229 201 S C 1.976 176.675 174.600 0.165 0.000 1.030 201 S CA 1.240 59.539 58.200 0.166 0.000 1.002 201 S CB -0.044 63.209 63.200 0.088 0.000 0.829 201 S HN 0.193 nan 8.310 nan 0.000 0.467 202 K N 1.729 122.221 120.400 0.154 0.000 2.103 202 K HA 0.327 4.646 4.320 -0.001 0.000 0.215 202 K C 2.462 179.159 176.600 0.163 0.000 1.027 202 K CA 0.977 57.414 56.287 0.251 0.000 0.953 202 K CB -1.400 31.334 32.500 0.389 0.000 0.904 202 K HN 0.242 nan 8.250 nan 0.000 0.454 203 A N 1.143 123.842 122.820 -0.200 0.000 1.917 203 A HA -0.142 4.177 4.320 -0.001 0.000 0.219 203 A C 1.789 178.993 177.584 -0.634 0.000 1.182 203 A CA 1.718 53.406 52.037 -0.582 0.000 0.633 203 A CB -0.848 17.468 19.000 -1.140 0.000 0.819 203 A HN 0.315 nan 8.150 nan 0.000 0.448 204 F N 0.187 120.006 119.950 -0.218 0.000 2.692 204 F HA 0.234 4.761 4.527 -0.001 0.000 0.303 204 F C 1.244 177.025 175.800 -0.032 0.000 1.114 204 F CA 0.278 57.987 58.000 -0.486 0.000 1.361 204 F CB -0.528 38.358 39.000 -0.190 0.000 1.063 204 F HN 0.069 nan 8.300 nan 0.000 0.550 205 S N 0.856 116.693 115.700 0.227 0.000 3.462 205 S HA -0.223 4.247 4.470 -0.001 0.000 0.370 205 S C 0.583 175.317 174.600 0.222 0.000 1.028 205 S CA 0.458 58.848 58.200 0.317 0.000 1.119 205 S CB -1.777 61.714 63.200 0.485 0.000 0.906 205 S HN 0.449 nan 8.310 nan 0.000 0.471 206 L N -0.768 120.548 121.223 0.155 0.000 3.094 206 L HA 0.359 4.699 4.340 -0.001 0.000 0.254 206 L C 1.818 178.687 176.870 -0.002 0.000 1.298 206 L CA 0.322 55.144 54.840 -0.029 0.000 1.050 206 L CB -0.152 41.886 42.059 -0.034 0.000 1.420 206 L HN 0.448 nan 8.230 nan 0.000 0.548 207 A N 0.730 123.575 122.820 0.040 0.000 1.908 207 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 207 A C 2.448 180.025 177.584 -0.012 0.000 1.181 207 A CA 2.016 54.074 52.037 0.035 0.000 0.627 207 A CB -0.195 18.839 19.000 0.055 0.000 0.818 207 A HN 0.473 nan 8.150 nan 0.000 0.445 208 A N -1.877 120.913 122.820 -0.051 0.000 2.066 208 A HA -0.046 4.274 4.320 -0.001 0.000 0.218 208 A C 1.952 179.453 177.584 -0.139 0.000 1.157 208 A CA 1.311 53.298 52.037 -0.083 0.000 0.670 208 A CB -0.216 18.728 19.000 -0.092 0.000 0.804 208 A HN 0.429 nan 8.150 nan 0.000 0.453 209 Q N -0.290 119.389 119.800 -0.202 0.000 2.425 209 Q HA 0.032 4.372 4.340 -0.001 0.000 0.204 209 Q C -0.391 175.528 176.000 -0.134 0.000 0.933 209 Q CA 0.106 55.763 55.803 -0.244 0.000 0.939 209 Q CB 0.052 28.536 28.738 -0.424 0.000 1.044 209 Q HN 0.558 nan 8.270 nan 0.000 0.513 210 R N -0.251 120.206 120.500 -0.073 0.000 2.557 210 R HA -0.139 4.200 4.340 -0.001 0.000 0.289 210 R C -0.986 175.306 176.300 -0.014 0.000 1.001 210 R CA 0.258 56.346 56.100 -0.019 0.000 0.869 210 R CB -2.593 27.695 30.300 -0.019 0.000 2.320 210 R HN -0.068 nan 8.270 nan 0.000 0.517 211 V N 1.389 121.318 119.914 0.024 0.000 2.568 211 V HA 0.529 4.648 4.120 -0.001 0.000 0.276 211 V C 0.632 176.872 176.094 0.243 0.000 1.002 211 V CA -0.251 62.064 62.300 0.026 0.000 0.879 211 V CB 2.119 33.790 31.823 -0.253 0.000 1.040 211 V HN 0.759 nan 8.190 nan 0.000 0.457 212 G N 3.229 112.173 108.800 0.240 0.000 2.448 212 G HA2 0.756 4.716 3.960 -0.001 0.000 0.324 212 G HA3 0.756 4.716 3.960 -0.001 0.000 0.324 212 G C -1.222 173.865 174.900 0.312 0.000 1.203 212 G CA -0.641 44.625 45.100 0.276 0.000 0.954 212 G HN 0.676 nan 8.290 nan 0.000 0.480 213 Y N -0.598 119.815 120.300 0.188 0.000 2.621 213 Y HA 0.811 5.361 4.550 -0.001 0.000 0.334 213 Y C -0.733 175.209 175.900 0.070 0.000 1.074 213 Y CA -1.796 56.385 58.100 0.136 0.000 1.149 213 Y CB 2.173 40.728 38.460 0.159 0.000 1.302 213 Y HN 0.544 nan 8.280 nan 0.000 0.501 214 V N 2.088 122.099 119.914 0.161 0.000 2.623 214 V HA 0.603 4.723 4.120 -0.001 0.000 0.304 214 V C -1.662 174.506 176.094 0.124 0.000 1.054 214 V CA -0.736 61.585 62.300 0.036 0.000 0.882 214 V CB 1.780 33.537 31.823 -0.111 0.000 1.002 214 V HN 0.779 nan 8.190 nan 0.000 0.424 215 V N 6.472 126.450 119.914 0.106 0.000 2.334 215 V HA 0.967 5.087 4.120 -0.001 0.000 0.281 215 V C 0.352 176.517 176.094 0.119 0.000 1.016 215 V CA 0.335 62.708 62.300 0.120 0.000 0.832 215 V CB 0.591 32.468 31.823 0.091 0.000 0.999 215 V HN 1.259 nan 8.190 nan 0.000 0.439 216 A N 3.085 126.014 122.820 0.182 0.000 2.602 216 A HA 0.818 5.137 4.320 -0.001 0.000 0.290 216 A C -0.099 177.653 177.584 0.280 0.000 1.114 216 A CA -0.437 51.722 52.037 0.203 0.000 0.683 216 A CB 1.473 20.599 19.000 0.209 0.000 1.281 216 A HN 0.745 nan 8.150 nan 0.000 0.416 217 S N -0.916 114.954 115.700 0.284 0.000 2.537 217 S HA -0.047 4.423 4.470 -0.001 0.000 0.280 217 S C 1.166 175.949 174.600 0.306 0.000 1.335 217 S CA 1.012 59.383 58.200 0.284 0.000 1.025 217 S CB 0.386 63.761 63.200 0.292 0.000 0.836 217 S HN 0.775 nan 8.310 nan 0.000 0.523 218 E N 2.176 122.509 120.200 0.221 0.000 2.106 218 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 218 E C 2.004 178.711 176.600 0.178 0.000 0.984 218 E CA 1.306 57.811 56.400 0.174 0.000 0.806 218 E CB -0.135 29.641 29.700 0.127 0.000 0.750 218 E HN 0.729 nan 8.360 nan 0.000 0.458 219 K N -0.210 120.310 120.400 0.200 0.000 2.063 219 K HA -0.200 4.120 4.320 -0.001 0.000 0.208 219 K C 1.990 178.720 176.600 0.218 0.000 1.048 219 K CA 1.537 57.934 56.287 0.184 0.000 0.928 219 K CB -0.282 32.335 32.500 0.195 0.000 0.713 219 K HN 0.134 nan 8.250 nan 0.000 0.442 220 F N 1.529 121.574 119.950 0.157 0.000 2.074 220 F HA -0.155 4.372 4.527 -0.001 0.000 0.293 220 F C 1.819 177.692 175.800 0.123 0.000 1.116 220 F CA 1.085 59.164 58.000 0.132 0.000 1.212 220 F CB -0.212 38.937 39.000 0.249 0.000 0.998 220 F HN -0.071 nan 8.300 nan 0.000 0.471 221 I N 1.400 122.104 120.570 0.222 0.000 2.185 221 I HA -0.353 3.817 4.170 -0.001 0.000 0.246 221 I C 2.213 178.335 176.117 0.007 0.000 1.088 221 I CA 2.214 63.574 61.300 0.099 0.000 1.347 221 I CB -1.780 36.336 38.000 0.193 0.000 1.041 221 I HN 0.367 nan 8.210 nan 0.000 0.415 222 D N 1.030 121.436 120.400 0.011 0.000 2.087 222 D HA -0.192 4.447 4.640 -0.001 0.000 0.192 222 D C 2.174 178.411 176.300 -0.106 0.000 0.993 222 D CA 2.097 56.082 54.000 -0.026 0.000 0.828 222 D CB -0.029 40.771 40.800 0.000 0.000 0.968 222 D HN 0.270 nan 8.370 nan 0.000 0.448 223 A N -0.710 122.017 122.820 -0.154 0.000 1.883 223 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 223 A C 2.380 179.771 177.584 -0.322 0.000 1.186 223 A CA 1.842 53.743 52.037 -0.227 0.000 0.624 223 A CB -1.668 17.183 19.000 -0.248 0.000 0.822 223 A HN 0.610 nan 8.150 nan 0.000 0.444 224 Y N 1.501 121.439 120.300 -0.604 0.000 2.193 224 Y HA -0.239 4.311 4.550 -0.001 0.000 0.285 224 Y C 1.944 177.667 175.900 -0.294 0.000 1.166 224 Y CA 2.124 59.882 58.100 -0.570 0.000 1.181 224 Y CB -0.211 37.766 38.460 -0.805 0.000 0.976 224 Y HN 0.350 nan 8.280 nan 0.000 0.520 225 N N 0.367 118.884 118.700 -0.305 0.000 2.459 225 N HA -0.076 4.664 4.740 -0.001 0.000 0.181 225 N C 1.548 176.865 175.510 -0.321 0.000 1.046 225 N CA 1.044 53.910 53.050 -0.306 0.000 0.904 225 N CB -0.173 38.246 38.487 -0.114 0.000 0.964 225 N HN 0.534 nan 8.380 nan 0.000 0.444 226 R N -0.090 120.234 120.500 -0.292 0.000 2.112 226 R HA 0.133 4.473 4.340 -0.001 0.000 0.216 226 R C 2.033 178.181 176.300 -0.254 0.000 1.080 226 R CA 0.423 56.381 56.100 -0.236 0.000 0.996 226 R CB 0.040 30.231 30.300 -0.183 0.000 0.902 226 R HN -0.014 nan 8.270 nan 0.000 0.449 227 V N 2.066 121.794 119.914 -0.311 0.000 2.407 227 V HA -0.114 4.006 4.120 -0.001 0.000 0.245 227 V C 1.390 177.309 176.094 -0.292 0.000 1.041 227 V CA 1.066 63.203 62.300 -0.273 0.000 1.040 227 V CB -0.602 31.055 31.823 -0.277 0.000 0.671 227 V HN 0.338 nan 8.190 nan 0.000 0.455 228 R N 0.807 121.035 120.500 -0.454 0.000 2.840 228 R HA 0.291 4.630 4.340 -0.001 0.000 0.282 228 R C -0.187 175.939 176.300 -0.290 0.000 1.133 228 R CA -0.379 55.473 56.100 -0.414 0.000 1.208 228 R CB 0.003 29.879 30.300 -0.707 0.000 1.160 228 R HN 0.210 nan 8.270 nan 0.000 0.576 229 L N 0.701 121.794 121.223 -0.217 0.000 2.436 229 L HA 0.216 4.555 4.340 -0.001 0.000 0.265 229 L C -1.614 175.097 176.870 -0.266 0.000 1.168 229 L CA -2.025 52.708 54.840 -0.179 0.000 0.815 229 L CB 1.143 43.150 42.059 -0.088 0.000 1.109 229 L HN 0.573 nan 8.230 nan 0.000 0.462 230 P HA -0.120 nan 4.420 nan 0.000 0.215 230 P C -0.204 176.593 177.300 -0.839 0.000 1.157 230 P CA 1.410 64.041 63.100 -0.781 0.000 0.863 230 P CB 0.180 31.168 31.700 -1.187 0.000 0.787 231 F N -0.713 119.252 119.950 0.025 0.000 2.449 231 F HA 0.297 4.824 4.527 -0.001 0.000 0.344 231 F C 0.813 176.649 175.800 0.060 0.000 1.180 231 F CA -0.771 57.275 58.000 0.076 0.000 1.209 231 F CB -0.621 38.476 39.000 0.162 0.000 1.440 231 F HN -0.090 nan 8.300 nan 0.000 0.526 232 N N -0.209 118.565 118.700 0.124 0.000 2.353 232 N HA 0.088 4.828 4.740 -0.001 0.000 0.185 232 N C -0.177 175.390 175.510 0.096 0.000 1.098 232 N CA 0.019 53.117 53.050 0.081 0.000 0.872 232 N CB 0.483 38.985 38.487 0.025 0.000 0.970 232 N HN 0.234 nan 8.380 nan 0.000 0.467 233 V N -1.403 118.596 119.914 0.142 0.000 2.604 233 V HA 0.626 4.745 4.120 -0.001 0.000 0.305 233 V C -0.051 176.133 176.094 0.150 0.000 1.043 233 V CA -1.334 61.038 62.300 0.120 0.000 0.888 233 V CB 1.412 33.307 31.823 0.120 0.000 0.995 233 V HN 0.199 nan 8.190 nan 0.000 0.429 234 S N 3.435 119.184 115.700 0.082 0.000 2.513 234 S HA 0.324 4.793 4.470 -0.001 0.000 0.276 234 S C 0.635 175.262 174.600 0.046 0.000 1.254 234 S CA -0.233 58.011 58.200 0.072 0.000 1.053 234 S CB 0.808 64.019 63.200 0.018 0.000 0.958 234 S HN 1.092 nan 8.310 nan 0.000 0.491 235 Y N 4.298 124.520 120.300 -0.130 0.000 2.062 235 Y HA -0.287 4.263 4.550 -0.001 0.000 0.273 235 Y C 1.886 177.583 175.900 -0.339 0.000 1.206 235 Y CA 2.381 60.212 58.100 -0.448 0.000 1.125 235 Y CB -1.038 37.039 38.460 -0.638 0.000 0.951 235 Y HN 0.537 nan 8.280 nan 0.000 0.501 236 V N -0.514 119.227 119.914 -0.289 0.000 2.287 236 V HA -0.361 3.759 4.120 -0.001 0.000 0.248 236 V C 2.517 178.551 176.094 -0.100 0.000 1.053 236 V CA 2.147 64.254 62.300 -0.321 0.000 1.027 236 V CB -1.227 30.532 31.823 -0.108 0.000 0.646 236 V HN 0.455 nan 8.190 nan 0.000 0.447 237 S N -0.794 114.887 115.700 -0.032 0.000 2.351 237 S HA -0.310 4.159 4.470 -0.001 0.000 0.220 237 S C 2.013 176.542 174.600 -0.117 0.000 1.035 237 S CA 1.842 60.024 58.200 -0.031 0.000 1.031 237 S CB -0.441 62.712 63.200 -0.078 0.000 0.928 237 S HN 0.638 nan 8.310 nan 0.000 0.433 238 Q N -0.384 119.334 119.800 -0.136 0.000 2.248 238 Q HA -0.179 4.161 4.340 -0.001 0.000 0.208 238 Q C 2.091 177.962 176.000 -0.215 0.000 0.984 238 Q CA 1.354 57.074 55.803 -0.139 0.000 0.875 238 Q CB -0.212 28.549 28.738 0.038 0.000 0.910 238 Q HN 0.409 nan 8.270 nan 0.000 0.433 239 M N -0.766 118.630 119.600 -0.339 0.000 2.160 239 M HA -0.066 4.413 4.480 -0.001 0.000 0.264 239 M C 1.322 177.455 176.300 -0.279 0.000 1.073 239 M CA 1.475 56.531 55.300 -0.407 0.000 1.142 239 M CB -0.203 31.977 32.600 -0.699 0.000 1.358 239 M HN 0.085 nan 8.290 nan 0.000 0.422 240 F N 0.116 119.900 119.950 -0.276 0.000 2.126 240 F HA -0.179 4.348 4.527 -0.001 0.000 0.299 240 F C 2.364 178.042 175.800 -0.203 0.000 1.096 240 F CA 1.679 59.553 58.000 -0.209 0.000 1.255 240 F CB -1.068 37.700 39.000 -0.387 0.000 0.997 240 F HN 0.262 nan 8.300 nan 0.000 0.479 241 A N -0.196 122.470 122.820 -0.257 0.000 1.877 241 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 241 A C 2.220 179.667 177.584 -0.228 0.000 1.186 241 A CA 1.736 53.357 52.037 -0.692 0.000 0.620 241 A CB -0.579 17.789 19.000 -1.054 0.000 0.822 241 A HN 0.330 nan 8.150 nan 0.000 0.443 242 K N -0.237 120.080 120.400 -0.139 0.000 2.057 242 K HA -0.091 4.228 4.320 -0.001 0.000 0.206 242 K C 1.884 178.505 176.600 0.036 0.000 1.050 242 K CA 1.542 57.802 56.287 -0.045 0.000 0.935 242 K CB -0.404 32.062 32.500 -0.057 0.000 0.715 242 K HN 0.529 nan 8.250 nan 0.000 0.439 243 V N -1.777 118.186 119.914 0.082 0.000 2.809 243 V HA -0.008 4.112 4.120 -0.001 0.000 0.256 243 V C 2.072 178.398 176.094 0.387 0.000 1.080 243 V CA 1.517 63.945 62.300 0.213 0.000 1.102 243 V CB -0.571 31.368 31.823 0.193 0.000 0.705 243 V HN 0.173 nan 8.190 nan 0.000 0.475 244 A N 0.625 123.687 122.820 0.405 0.000 1.968 244 A HA 0.165 4.484 4.320 -0.001 0.000 0.217 244 A C 2.151 179.932 177.584 0.330 0.000 1.169 244 A CA 1.685 54.079 52.037 0.594 0.000 0.638 244 A CB -0.483 18.815 19.000 0.497 0.000 0.812 244 A HN 0.576 nan 8.150 nan 0.000 0.446 245 L N -0.627 120.648 121.223 0.086 0.000 2.509 245 L HA 0.028 4.368 4.340 -0.001 0.000 0.222 245 L C 0.604 177.463 176.870 -0.018 0.000 1.123 245 L CA 0.344 55.126 54.840 -0.097 0.000 0.856 245 L CB -0.161 41.794 42.059 -0.173 0.000 0.985 245 L HN 0.225 nan 8.230 nan 0.000 0.456 246 D N -1.171 119.246 120.400 0.027 0.000 2.328 246 D HA 0.055 4.694 4.640 -0.001 0.000 0.221 246 D C 0.554 176.616 176.300 -0.397 0.000 1.072 246 D CA 0.519 54.435 54.000 -0.141 0.000 0.850 246 D CB 0.301 41.013 40.800 -0.146 0.000 0.922 246 D HN 0.311 nan 8.370 nan 0.000 0.516 247 H N -0.200 118.926 119.070 0.094 0.000 3.038 247 H HA 0.209 4.765 4.556 -0.001 0.000 0.223 247 H C 0.450 175.852 175.328 0.123 0.000 1.400 247 H CA -0.150 55.926 56.048 0.048 0.000 1.153 247 H CB 0.291 30.028 29.762 -0.043 0.000 2.234 247 H HN 0.005 nan 8.280 nan 0.000 0.541 248 R N 0.797 121.433 120.500 0.227 0.000 2.362 248 R HA -0.044 4.296 4.340 -0.001 0.000 0.204 248 R C 0.945 177.366 176.300 0.202 0.000 1.088 248 R CA 0.522 56.791 56.100 0.283 0.000 1.121 248 R CB 0.241 30.657 30.300 0.193 0.000 0.954 248 R HN 0.363 nan 8.270 nan 0.000 0.478 249 E N 0.345 120.619 120.200 0.123 0.000 2.201 249 E HA 0.011 4.361 4.350 -0.001 0.000 0.193 249 E C 1.313 177.924 176.600 0.018 0.000 0.957 249 E CA 0.420 56.860 56.400 0.067 0.000 0.858 249 E CB 0.221 29.945 29.700 0.040 0.000 0.816 249 E HN 0.219 nan 8.360 nan 0.000 0.475 250 I N 0.103 120.621 120.570 -0.087 0.000 3.861 250 I HA 0.182 4.351 4.170 -0.001 0.000 0.329 250 I C 0.876 176.878 176.117 -0.192 0.000 1.321 250 I CA 0.328 61.510 61.300 -0.197 0.000 1.126 250 I CB -0.847 36.937 38.000 -0.360 0.000 1.018 250 I HN -0.036 nan 8.210 nan 0.000 0.407 251 F N 0.239 120.234 119.950 0.074 0.000 2.746 251 F HA 0.096 4.623 4.527 -0.001 0.000 0.313 251 F C 2.143 177.946 175.800 0.005 0.000 1.095 251 F CA -0.066 57.967 58.000 0.055 0.000 1.224 251 F CB 0.938 40.010 39.000 0.120 0.000 1.060 251 F HN -0.030 nan 8.300 nan 0.000 0.584 252 E N 0.832 121.156 120.200 0.207 0.000 2.389 252 E HA -0.066 4.284 4.350 -0.001 0.000 0.199 252 E C 1.743 178.420 176.600 0.128 0.000 0.978 252 E CA 0.560 57.041 56.400 0.135 0.000 0.912 252 E CB 0.143 29.923 29.700 0.133 0.000 0.907 252 E HN 0.405 nan 8.360 nan 0.000 0.494 253 E N 0.085 120.361 120.200 0.128 0.000 2.140 253 E HA -0.034 4.316 4.350 -0.001 0.000 0.191 253 E C 1.635 178.360 176.600 0.208 0.000 0.973 253 E CA 0.290 56.762 56.400 0.120 0.000 0.829 253 E CB 0.133 29.862 29.700 0.048 0.000 0.781 253 E HN 0.084 nan 8.360 nan 0.000 0.466 254 R N -0.240 120.416 120.500 0.259 0.000 2.275 254 R HA 0.048 4.388 4.340 -0.001 0.000 0.199 254 R C 1.767 178.355 176.300 0.480 0.000 0.989 254 R CA 0.973 57.354 56.100 0.468 0.000 1.016 254 R CB 0.163 30.786 30.300 0.538 0.000 0.918 254 R HN 0.092 nan 8.270 nan 0.000 0.473 255 T N 0.567 115.315 114.554 0.323 0.000 3.009 255 T HA 0.037 4.387 4.350 -0.001 0.000 0.258 255 T C 1.679 176.545 174.700 0.278 0.000 1.063 255 T CA 0.491 62.769 62.100 0.297 0.000 1.139 255 T CB 0.186 69.081 68.868 0.044 0.000 0.890 255 T HN 0.012 nan 8.240 nan 0.000 0.471 256 K N 0.877 121.411 120.400 0.223 0.000 2.147 256 K HA 0.009 4.329 4.320 -0.001 0.000 0.205 256 K C 1.860 178.598 176.600 0.230 0.000 1.049 256 K CA 0.847 57.242 56.287 0.180 0.000 0.936 256 K CB -0.448 32.142 32.500 0.149 0.000 0.722 256 K HN 0.347 nan 8.250 nan 0.000 0.446 257 F N 1.462 121.496 119.950 0.141 0.000 2.325 257 F HA -0.123 4.404 4.527 -0.001 0.000 0.299 257 F C 1.749 177.587 175.800 0.064 0.000 1.090 257 F CA 0.697 58.772 58.000 0.124 0.000 1.392 257 F CB 0.064 39.197 39.000 0.223 0.000 1.053 257 F HN -0.139 nan 8.300 nan 0.000 0.521 258 I N 0.126 120.716 120.570 0.033 0.000 2.270 258 I HA -0.131 4.039 4.170 -0.001 0.000 0.239 258 I C 2.810 178.847 176.117 -0.132 0.000 1.080 258 I CA 1.548 62.758 61.300 -0.149 0.000 1.383 258 I CB -1.598 36.396 38.000 -0.010 0.000 1.097 258 I HN 0.129 nan 8.210 nan 0.000 0.420 259 V N -0.566 119.368 119.914 0.033 0.000 2.546 259 V HA -0.244 3.875 4.120 -0.001 0.000 0.254 259 V C 2.053 178.119 176.094 -0.046 0.000 1.076 259 V CA 2.279 64.584 62.300 0.009 0.000 1.087 259 V CB -0.835 31.029 31.823 0.068 0.000 0.674 259 V HN 0.519 nan 8.190 nan 0.000 0.470 260 E N 0.895 121.066 120.200 -0.047 0.000 2.307 260 E HA -0.074 4.276 4.350 -0.001 0.000 0.195 260 E C 1.947 178.484 176.600 -0.105 0.000 0.975 260 E CA 0.678 57.049 56.400 -0.049 0.000 0.878 260 E CB 0.132 29.837 29.700 0.008 0.000 0.845 260 E HN 0.902 nan 8.360 nan 0.000 0.488 261 E N 0.564 120.636 120.200 -0.213 0.000 2.465 261 E HA -0.057 4.292 4.350 -0.001 0.000 0.191 261 E C 1.509 177.958 176.600 -0.252 0.000 1.053 261 E CA 0.084 56.317 56.400 -0.278 0.000 0.869 261 E CB 0.077 29.440 29.700 -0.562 0.000 0.977 261 E HN 0.213 nan 8.360 nan 0.000 0.483 262 R N -0.565 119.807 120.500 -0.215 0.000 2.191 262 R HA 0.218 4.557 4.340 -0.001 0.000 0.196 262 R C 1.822 178.038 176.300 -0.140 0.000 0.991 262 R CA 0.408 56.390 56.100 -0.196 0.000 1.075 262 R CB -0.274 29.884 30.300 -0.237 0.000 1.040 262 R HN 0.049 nan 8.270 nan 0.000 0.526 263 E N 1.669 121.798 120.200 -0.119 0.000 2.268 263 E HA -0.117 4.232 4.350 -0.001 0.000 0.195 263 E C 2.027 178.589 176.600 -0.064 0.000 0.995 263 E CA 1.024 57.376 56.400 -0.080 0.000 0.836 263 E CB 0.044 29.707 29.700 -0.062 0.000 0.763 263 E HN 0.391 nan 8.360 nan 0.000 0.491 264 R N 0.176 120.630 120.500 -0.075 0.000 2.073 264 R HA -0.051 4.288 4.340 -0.001 0.000 0.229 264 R C 1.733 178.004 176.300 -0.049 0.000 1.120 264 R CA 1.610 57.677 56.100 -0.055 0.000 0.967 264 R CB -0.148 30.116 30.300 -0.061 0.000 0.862 264 R HN 0.336 nan 8.270 nan 0.000 0.436 265 M N -1.255 118.304 119.600 -0.068 0.000 2.549 265 M HA 0.285 4.765 4.480 -0.001 0.000 0.273 265 M C 0.663 176.934 176.300 -0.048 0.000 1.213 265 M CA 0.328 55.596 55.300 -0.053 0.000 0.976 265 M CB 0.935 33.495 32.600 -0.067 0.000 1.457 265 M HN -0.104 nan 8.290 nan 0.000 0.485 266 K N 0.843 121.215 120.400 -0.046 0.000 2.262 266 K HA 0.118 4.437 4.320 -0.001 0.000 0.200 266 K C 1.964 178.559 176.600 -0.009 0.000 1.058 266 K CA 1.120 57.386 56.287 -0.035 0.000 0.974 266 K CB 0.397 32.866 32.500 -0.051 0.000 0.910 266 K HN 0.503 nan 8.250 nan 0.000 0.484 267 S N 0.117 115.810 115.700 -0.012 0.000 2.558 267 S HA 0.121 4.590 4.470 -0.001 0.000 0.217 267 S C 1.836 176.440 174.600 0.007 0.000 0.975 267 S CA 0.434 58.633 58.200 -0.001 0.000 0.912 267 S CB 0.463 63.659 63.200 -0.006 0.000 0.776 267 S HN 0.225 nan 8.310 nan 0.000 0.526 268 A N 2.123 124.946 122.820 0.005 0.000 1.878 268 A HA 0.373 4.693 4.320 -0.001 0.000 0.213 268 A C 2.145 179.753 177.584 0.039 0.000 1.192 268 A CA 0.631 52.678 52.037 0.015 0.000 0.619 268 A CB -0.694 18.310 19.000 0.006 0.000 0.837 268 A HN 0.462 nan 8.150 nan 0.000 0.446 269 L N -0.025 121.225 121.223 0.045 0.000 2.005 269 L HA -0.206 4.134 4.340 -0.001 0.000 0.207 269 L C 2.742 179.684 176.870 0.120 0.000 1.072 269 L CA 1.843 56.745 54.840 0.103 0.000 0.744 269 L CB -0.578 41.517 42.059 0.059 0.000 0.895 269 L HN 0.558 nan 8.230 nan 0.000 0.433 270 R N -0.072 120.472 120.500 0.073 0.000 2.226 270 R HA -0.196 4.143 4.340 -0.001 0.000 0.246 270 R C 1.709 178.031 176.300 0.037 0.000 1.161 270 R CA 1.470 57.606 56.100 0.060 0.000 0.997 270 R CB -0.507 29.815 30.300 0.037 0.000 0.870 270 R HN 0.250 nan 8.270 nan 0.000 0.465 271 E N 0.376 120.595 120.200 0.032 0.000 2.473 271 E HA 0.083 4.432 4.350 -0.001 0.000 0.204 271 E C 1.500 178.101 176.600 0.002 0.000 0.994 271 E CA 0.686 57.092 56.400 0.010 0.000 0.945 271 E CB 0.249 29.953 29.700 0.007 0.000 0.990 271 E HN 0.670 nan 8.360 nan 0.000 0.493 272 M N -2.783 116.833 119.600 0.026 0.000 2.618 272 M HA 0.262 4.742 4.480 -0.001 0.000 0.240 272 M C 1.093 177.339 176.300 -0.092 0.000 1.123 272 M CA 1.465 56.770 55.300 0.009 0.000 1.060 272 M CB 0.654 33.302 32.600 0.081 0.000 1.535 272 M HN -0.001 nan 8.290 nan 0.000 0.507 273 G N -0.173 108.556 108.800 -0.117 0.000 3.465 273 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.196 273 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.196 273 G C -0.251 174.485 174.900 -0.274 0.000 1.170 273 G CA -0.370 44.569 45.100 -0.269 0.000 0.887 273 G HN 0.489 nan 8.290 nan 0.000 0.444 274 Y N 1.337 121.633 120.300 -0.007 0.000 2.335 274 Y HA 0.626 5.175 4.550 -0.001 0.000 0.348 274 Y C 1.188 177.096 175.900 0.013 0.000 1.280 274 Y CA 0.260 58.359 58.100 -0.001 0.000 1.504 274 Y CB 0.413 38.866 38.460 -0.012 0.000 1.366 274 Y HN 0.296 nan 8.280 nan 0.000 0.621 275 R N 1.935 122.566 120.500 0.219 0.000 2.439 275 R HA 0.517 4.857 4.340 -0.001 0.000 0.310 275 R C -1.435 175.022 176.300 0.262 0.000 0.955 275 R CA -0.638 55.562 56.100 0.167 0.000 0.853 275 R CB 0.408 30.759 30.300 0.085 0.000 1.171 275 R HN 0.696 nan 8.270 nan 0.000 0.449 276 I N -0.113 120.571 120.570 0.189 0.000 3.619 276 I HA 0.608 4.778 4.170 -0.001 0.000 0.284 276 I C -0.018 176.251 176.117 0.253 0.000 1.240 276 I CA -0.672 60.734 61.300 0.177 0.000 1.016 276 I CB 1.214 39.255 38.000 0.069 0.000 1.374 276 I HN 0.325 nan 8.210 nan 0.000 0.553 277 T N -0.253 114.424 114.554 0.205 0.000 2.950 277 T HA 0.241 4.591 4.350 -0.001 0.000 0.288 277 T C -0.270 174.477 174.700 0.080 0.000 1.035 277 T CA -0.212 62.011 62.100 0.204 0.000 1.028 277 T CB 0.940 69.957 68.868 0.248 0.000 1.109 277 T HN 0.647 nan 8.240 nan 0.000 0.514 278 D N 1.844 122.282 120.400 0.063 0.000 3.032 278 D HA 0.049 4.689 4.640 -0.001 0.000 0.241 278 D C 0.417 176.705 176.300 -0.021 0.000 1.196 278 D CA 0.052 54.065 54.000 0.021 0.000 0.927 278 D CB -0.321 40.499 40.800 0.033 0.000 1.129 278 D HN 0.397 nan 8.370 nan 0.000 0.458 279 S N 0.848 116.497 115.700 -0.085 0.000 2.558 279 S HA 0.016 4.486 4.470 -0.001 0.000 0.287 279 S C 0.740 175.215 174.600 -0.208 0.000 1.321 279 S CA 0.172 58.227 58.200 -0.241 0.000 1.048 279 S CB 0.405 63.364 63.200 -0.402 0.000 0.844 279 S HN 0.335 nan 8.310 nan 0.000 0.512 280 R N 2.734 123.086 120.500 -0.245 0.000 2.569 280 R HA 0.267 4.606 4.340 -0.001 0.000 0.429 280 R C 0.321 176.577 176.300 -0.073 0.000 0.994 280 R CA 0.006 56.066 56.100 -0.066 0.000 1.089 280 R CB 0.403 30.811 30.300 0.179 0.000 1.420 280 R HN 0.698 nan 8.270 nan 0.000 0.615 281 G N 0.546 109.119 108.800 -0.378 0.000 3.243 281 G HA2 0.174 4.133 3.960 -0.001 0.000 0.248 281 G HA3 0.174 4.133 3.960 -0.001 0.000 0.248 281 G C -0.257 174.269 174.900 -0.624 0.000 1.267 281 G CA -0.634 44.269 45.100 -0.328 0.000 0.906 281 G HN 0.208 nan 8.290 nan 0.000 0.592 282 N N -0.634 117.701 118.700 -0.609 0.000 2.575 282 N HA 0.423 5.162 4.740 -0.001 0.000 0.275 282 N C -0.508 174.896 175.510 -0.177 0.000 1.202 282 N CA -0.517 52.062 53.050 -0.785 0.000 0.945 282 N CB -0.248 37.666 38.487 -0.956 0.000 1.247 282 N HN 0.486 nan 8.380 nan 0.000 0.510 283 F N -3.042 116.671 119.950 -0.395 0.000 2.858 283 F HA 0.708 5.234 4.527 -0.001 0.000 0.319 283 F C -1.482 174.199 175.800 -0.197 0.000 1.166 283 F CA -1.668 56.169 58.000 -0.271 0.000 0.899 283 F CB 0.386 39.230 39.000 -0.261 0.000 1.332 283 F HN -0.060 nan 8.300 nan 0.000 0.461 284 V N -0.729 119.185 119.914 -0.001 0.000 3.007 284 V HA 0.843 4.962 4.120 -0.001 0.000 0.311 284 V C -2.022 174.178 176.094 0.178 0.000 1.120 284 V CA -0.890 61.385 62.300 -0.043 0.000 0.980 284 V CB 2.113 33.893 31.823 -0.073 0.000 1.033 284 V HN 1.106 nan 8.190 nan 0.000 0.429 285 F N 2.497 122.408 119.950 -0.066 0.000 2.518 285 F HA 0.860 5.386 4.527 -0.001 0.000 0.323 285 F C -0.492 175.192 175.800 -0.194 0.000 1.129 285 F CA -0.848 57.081 58.000 -0.118 0.000 0.920 285 F CB 1.938 40.860 39.000 -0.131 0.000 1.160 285 F HN 0.569 nan 8.300 nan 0.000 0.440 286 V N 5.225 124.625 119.914 -0.856 0.000 2.975 286 V HA 0.500 4.619 4.120 -0.001 0.000 0.318 286 V C -0.810 174.653 176.094 -1.052 0.000 1.077 286 V CA -0.875 61.045 62.300 -0.633 0.000 1.000 286 V CB 1.970 33.574 31.823 -0.364 0.000 1.066 286 V HN 0.552 nan 8.190 nan 0.000 0.452 287 F N 3.741 123.474 119.950 -0.361 0.000 2.508 287 F HA 0.889 5.415 4.527 -0.001 0.000 0.325 287 F C 0.218 175.954 175.800 -0.107 0.000 1.090 287 F CA -0.496 57.350 58.000 -0.258 0.000 0.945 287 F CB 1.915 40.844 39.000 -0.119 0.000 1.156 287 F HN 0.481 nan 8.300 nan 0.000 0.463 288 M N 1.161 120.820 119.600 0.099 0.000 3.196 288 M HA 0.547 5.026 4.480 -0.001 0.000 0.279 288 M C -1.734 174.607 176.300 0.068 0.000 1.173 288 M CA -0.705 54.643 55.300 0.080 0.000 0.820 288 M CB 2.587 35.221 32.600 0.056 0.000 1.621 288 M HN 0.601 nan 8.290 nan 0.000 0.521 289 E N 0.515 120.746 120.200 0.053 0.000 2.090 289 E HA 0.490 4.839 4.350 -0.001 0.000 0.221 289 E C -0.205 176.413 176.600 0.031 0.000 1.323 289 E CA -0.392 56.034 56.400 0.043 0.000 0.934 289 E CB 1.029 30.757 29.700 0.047 0.000 1.828 289 E HN 0.721 nan 8.360 nan 0.000 0.519 290 K N 0.466 120.880 120.400 0.024 0.000 1.691 290 K HA -0.309 4.010 4.320 -0.001 0.000 0.123 290 K C 0.340 176.952 176.600 0.019 0.000 1.045 290 K CA 2.824 59.122 56.287 0.019 0.000 0.330 290 K CB -1.589 30.920 32.500 0.016 0.000 0.652 290 K HN 0.655 nan 8.250 nan 0.000 0.869 291 E N 0.404 120.615 120.200 0.018 0.000 2.685 291 E HA 0.119 4.468 4.350 -0.001 0.000 0.208 291 E C 0.515 177.128 176.600 0.021 0.000 0.996 291 E CA 0.367 56.778 56.400 0.019 0.000 1.054 291 E CB 0.450 30.159 29.700 0.015 0.000 1.075 291 E HN 0.567 nan 8.360 nan 0.000 0.460 292 E N 1.078 121.294 120.200 0.026 0.000 2.340 292 E HA -0.052 4.297 4.350 -0.001 0.000 0.198 292 E C 1.944 178.567 176.600 0.038 0.000 0.961 292 E CA 0.054 56.474 56.400 0.032 0.000 0.905 292 E CB 0.018 29.740 29.700 0.036 0.000 0.884 292 E HN -0.082 nan 8.360 nan 0.000 0.491 293 K N 2.020 122.440 120.400 0.033 0.000 2.148 293 K HA -0.202 4.117 4.320 -0.001 0.000 0.204 293 K C 1.793 178.409 176.600 0.027 0.000 1.050 293 K CA 1.948 58.251 56.287 0.026 0.000 0.942 293 K CB 0.187 32.701 32.500 0.023 0.000 0.724 293 K HN 0.197 nan 8.250 nan 0.000 0.446 294 E N 1.128 121.345 120.200 0.028 0.000 2.112 294 E HA -0.111 4.239 4.350 -0.001 0.000 0.190 294 E C 1.911 178.533 176.600 0.036 0.000 0.979 294 E CA 0.800 57.218 56.400 0.030 0.000 0.814 294 E CB -0.214 29.502 29.700 0.026 0.000 0.762 294 E HN 0.138 nan 8.360 nan 0.000 0.460 295 R N -0.014 120.507 120.500 0.034 0.000 2.377 295 R HA 0.050 4.390 4.340 -0.001 0.000 0.207 295 R C 1.409 177.742 176.300 0.054 0.000 1.075 295 R CA 0.809 56.930 56.100 0.035 0.000 1.035 295 R CB -0.390 29.924 30.300 0.023 0.000 0.857 295 R HN 0.380 nan 8.270 nan 0.000 0.475 296 L N -1.821 119.436 121.223 0.057 0.000 2.262 296 L HA 0.053 4.392 4.340 -0.001 0.000 0.197 296 L C 1.771 178.686 176.870 0.075 0.000 1.073 296 L CA 0.061 54.943 54.840 0.070 0.000 0.800 296 L CB -0.667 41.412 42.059 0.033 0.000 0.987 296 L HN 0.124 nan 8.230 nan 0.000 0.470 297 L N 1.434 122.687 121.223 0.049 0.000 2.089 297 L HA -0.247 4.093 4.340 -0.001 0.000 0.213 297 L C 2.426 179.328 176.870 0.053 0.000 1.079 297 L CA 2.359 57.224 54.840 0.043 0.000 0.758 297 L CB -0.554 41.526 42.059 0.034 0.000 0.891 297 L HN 0.483 nan 8.230 nan 0.000 0.433 298 E N -2.255 117.986 120.200 0.068 0.000 2.107 298 E HA -0.282 4.068 4.350 -0.001 0.000 0.191 298 E C 2.099 178.766 176.600 0.112 0.000 0.982 298 E CA 1.700 58.145 56.400 0.075 0.000 0.809 298 E CB -0.736 29.006 29.700 0.069 0.000 0.756 298 E HN 0.639 nan 8.360 nan 0.000 0.459 299 H N -0.198 118.882 119.070 0.016 0.000 2.535 299 H HA 0.229 4.785 4.556 -0.001 0.000 0.273 299 H C 1.543 176.881 175.328 0.015 0.000 0.983 299 H CA 0.937 56.994 56.048 0.016 0.000 1.238 299 H CB 0.171 29.943 29.762 0.017 0.000 1.412 299 H HN 0.184 nan 8.280 nan 0.000 0.562 300 L N -0.683 120.551 121.223 0.018 0.000 2.202 300 L HA 0.034 4.374 4.340 -0.001 0.000 0.205 300 L C 2.642 179.498 176.870 -0.024 0.000 1.083 300 L CA 0.748 55.570 54.840 -0.029 0.000 0.790 300 L CB -0.265 41.800 42.059 0.009 0.000 0.942 300 L HN 0.169 nan 8.230 nan 0.000 0.452 301 R N -0.056 120.446 120.500 0.004 0.000 2.091 301 R HA -0.204 4.135 4.340 -0.001 0.000 0.238 301 R C 2.242 178.536 176.300 -0.010 0.000 1.136 301 R CA 2.073 58.179 56.100 0.010 0.000 0.959 301 R CB -0.342 29.972 30.300 0.024 0.000 0.856 301 R HN 0.127 nan 8.270 nan 0.000 0.437 302 T N -0.201 114.336 114.554 -0.028 0.000 3.055 302 T HA 0.034 4.384 4.350 -0.001 0.000 0.265 302 T C 1.454 176.107 174.700 -0.077 0.000 1.111 302 T CA 0.853 62.928 62.100 -0.041 0.000 1.118 302 T CB 0.038 68.888 68.868 -0.030 0.000 0.909 302 T HN 0.258 nan 8.240 nan 0.000 0.501 303 K N 0.560 120.893 120.400 -0.112 0.000 2.361 303 K HA 0.148 4.467 4.320 -0.001 0.000 0.196 303 K C 0.461 177.032 176.600 -0.048 0.000 1.039 303 K CA 0.365 56.585 56.287 -0.112 0.000 1.001 303 K CB 0.081 32.488 32.500 -0.155 0.000 0.795 303 K HN 0.492 nan 8.250 nan 0.000 0.495 304 N N 0.279 118.965 118.700 -0.024 0.000 2.776 304 N HA -0.152 4.587 4.740 -0.001 0.000 0.250 304 N C -0.745 174.785 175.510 0.033 0.000 1.112 304 N CA 0.310 53.360 53.050 -0.000 0.000 0.733 304 N CB -1.362 37.116 38.487 -0.015 0.000 1.097 304 N HN 0.046 nan 8.380 nan 0.000 0.558 305 V N -3.231 116.708 119.914 0.042 0.000 2.815 305 V HA 1.005 5.125 4.120 -0.001 0.000 0.314 305 V C 0.083 176.236 176.094 0.098 0.000 1.064 305 V CA -0.325 62.026 62.300 0.085 0.000 0.952 305 V CB 2.207 34.049 31.823 0.030 0.000 1.020 305 V HN 0.172 nan 8.190 nan 0.000 0.439 306 A N 2.860 125.752 122.820 0.119 0.000 2.485 306 A HA 1.044 5.363 4.320 -0.001 0.000 0.292 306 A C -0.284 177.231 177.584 -0.114 0.000 1.147 306 A CA -0.086 51.956 52.037 0.008 0.000 0.750 306 A CB 2.000 21.022 19.000 0.036 0.000 1.331 306 A HN 2.382 nan 8.150 nan 0.000 0.419 307 V N -1.831 118.014 119.914 -0.117 0.000 3.329 307 V HA 0.828 4.947 4.120 -0.001 0.000 0.308 307 V C 0.463 176.488 176.094 -0.115 0.000 1.375 307 V CA -0.012 62.220 62.300 -0.114 0.000 1.015 307 V CB 1.126 32.916 31.823 -0.055 0.000 1.155 307 V HN 1.160 nan 8.190 nan 0.000 0.479 308 R N -0.213 120.250 120.500 -0.062 0.000 3.007 308 R HA 0.618 4.958 4.340 -0.001 0.000 0.162 308 R C 0.879 177.198 176.300 0.032 0.000 1.083 308 R CA 1.234 57.304 56.100 -0.049 0.000 1.093 308 R CB 0.196 30.438 30.300 -0.096 0.000 1.305 308 R HN 1.755 nan 8.270 nan 0.000 0.511 309 S N -2.314 113.452 115.700 0.109 0.000 3.872 309 S HA -0.137 4.333 4.470 -0.001 0.000 0.637 309 S C -1.216 173.565 174.600 0.303 0.000 1.919 309 S CA 0.434 58.763 58.200 0.215 0.000 2.119 309 S CB -1.322 61.961 63.200 0.138 0.000 0.330 309 S HN 0.836 nan 8.310 nan 0.000 1.761 310 F N 1.849 121.854 119.950 0.091 0.000 3.642 310 F HA 0.227 4.754 4.527 -0.001 0.000 0.481 310 F C 0.271 176.140 175.800 0.116 0.000 0.759 310 F CA 1.760 59.797 58.000 0.062 0.000 1.641 310 F CB -1.187 37.811 39.000 -0.003 0.000 2.485 310 F HN 1.120 nan 8.300 nan 0.000 0.754 311 R N 0.515 120.982 120.500 -0.056 0.000 2.337 311 R HA -0.293 4.046 4.340 -0.001 0.000 0.112 311 R C 1.256 177.602 176.300 0.077 0.000 0.919 311 R CA 2.322 58.378 56.100 -0.073 0.000 1.731 311 R CB -1.386 28.760 30.300 -0.257 0.000 0.491 311 R HN 0.416 nan 8.270 nan 0.000 0.693 312 E N 1.054 121.349 120.200 0.158 0.000 2.172 312 E HA -0.167 4.182 4.350 -0.001 0.000 0.213 312 E C 1.037 177.755 176.600 0.197 0.000 1.051 312 E CA 2.105 58.694 56.400 0.316 0.000 0.860 312 E CB -0.382 29.627 29.700 0.514 0.000 0.755 312 E HN 0.624 nan 8.360 nan 0.000 0.462 313 G N -1.885 107.031 108.800 0.193 0.000 2.428 313 G HA2 0.378 4.337 3.960 -0.001 0.000 0.305 313 G HA3 0.378 4.337 3.960 -0.001 0.000 0.305 313 G C -1.182 173.720 174.900 0.002 0.000 1.260 313 G CA -0.227 44.740 45.100 -0.222 0.000 0.853 313 G HN 0.247 nan 8.290 nan 0.000 0.480 314 V N -1.752 118.039 119.914 -0.205 0.000 2.581 314 V HA 0.892 5.011 4.120 -0.001 0.000 0.303 314 V C -0.144 176.041 176.094 0.151 0.000 1.041 314 V CA -1.135 61.192 62.300 0.046 0.000 0.907 314 V CB 1.709 33.504 31.823 -0.046 0.000 0.994 314 V HN 0.906 nan 8.190 nan 0.000 0.442 315 R N 4.537 125.204 120.500 0.279 0.000 2.255 315 R HA 0.600 4.939 4.340 -0.001 0.000 0.326 315 R C -1.343 174.995 176.300 0.064 0.000 0.986 315 R CA -0.650 55.616 56.100 0.276 0.000 0.847 315 R CB 1.110 31.470 30.300 0.100 0.000 1.111 315 R HN 0.932 nan 8.270 nan 0.000 0.452 316 I N 3.868 124.478 120.570 0.066 0.000 2.354 316 I HA 0.206 4.376 4.170 -0.001 0.000 0.292 316 I C 0.342 176.471 176.117 0.019 0.000 0.989 316 I CA -0.679 60.616 61.300 -0.008 0.000 1.188 316 I CB 2.104 40.077 38.000 -0.045 0.000 1.342 316 I HN 0.452 nan 8.210 nan 0.000 0.457 317 T N 6.404 120.937 114.554 -0.036 0.000 2.913 317 T HA 0.454 4.804 4.350 -0.001 0.000 0.287 317 T C 0.269 174.935 174.700 -0.055 0.000 1.008 317 T CA -0.351 61.734 62.100 -0.024 0.000 1.067 317 T CB 1.024 69.846 68.868 -0.077 0.000 0.996 317 T HN 0.275 nan 8.240 nan 0.000 0.513 318 I N 2.202 122.716 120.570 -0.093 0.000 2.471 318 I HA 0.397 4.566 4.170 -0.001 0.000 0.286 318 I C 1.134 177.167 176.117 -0.141 0.000 1.079 318 I CA 0.143 61.350 61.300 -0.156 0.000 1.398 318 I CB 0.487 38.336 38.000 -0.253 0.000 1.403 318 I HN 0.725 nan 8.210 nan 0.000 0.530 319 G N 5.596 114.321 108.800 -0.125 0.000 3.107 319 G HA2 0.480 4.439 3.960 -0.001 0.000 0.232 319 G HA3 0.480 4.439 3.960 -0.001 0.000 0.232 319 G C -0.596 174.241 174.900 -0.105 0.000 1.339 319 G CA -0.776 44.271 45.100 -0.088 0.000 1.033 319 G HN 0.463 nan 8.290 nan 0.000 0.567 320 K N -0.801 119.585 120.400 -0.024 0.000 2.132 320 K HA 0.167 4.486 4.320 -0.001 0.000 0.240 320 K C 1.645 178.317 176.600 0.120 0.000 1.036 320 K CA -0.535 55.803 56.287 0.086 0.000 0.888 320 K CB 0.612 33.193 32.500 0.136 0.000 1.071 320 K HN 0.345 nan 8.250 nan 0.000 0.502 321 R N 1.716 122.368 120.500 0.254 0.000 2.112 321 R HA -0.214 4.126 4.340 -0.001 0.000 0.242 321 R C 1.270 177.629 176.300 0.099 0.000 1.137 321 R CA 2.125 58.346 56.100 0.201 0.000 0.944 321 R CB -0.327 30.120 30.300 0.244 0.000 0.857 321 R HN 0.690 nan 8.270 nan 0.000 0.435 322 E N -0.169 120.085 120.200 0.090 0.000 2.285 322 E HA -0.092 4.257 4.350 -0.001 0.000 0.194 322 E C 1.742 178.367 176.600 0.041 0.000 0.997 322 E CA 0.454 56.889 56.400 0.058 0.000 0.845 322 E CB 0.041 29.774 29.700 0.056 0.000 0.782 322 E HN 0.392 nan 8.360 nan 0.000 0.491 323 E N 1.477 121.702 120.200 0.042 0.000 2.017 323 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 323 E C 1.817 178.420 176.600 0.006 0.000 0.997 323 E CA 0.889 57.304 56.400 0.026 0.000 0.804 323 E CB -0.290 29.423 29.700 0.022 0.000 0.757 323 E HN 0.315 nan 8.360 nan 0.000 0.448 324 N N 1.634 120.327 118.700 -0.011 0.000 2.104 324 N HA -0.145 4.594 4.740 -0.001 0.000 0.190 324 N C 1.179 176.680 175.510 -0.016 0.000 1.024 324 N CA 1.052 54.083 53.050 -0.031 0.000 0.853 324 N CB -0.434 38.018 38.487 -0.058 0.000 1.008 324 N HN 0.156 nan 8.380 nan 0.000 0.424 325 D N 0.400 120.801 120.400 0.001 0.000 2.403 325 D HA -0.062 4.578 4.640 -0.001 0.000 0.227 325 D C 1.299 177.604 176.300 0.009 0.000 0.995 325 D CA 0.398 54.404 54.000 0.010 0.000 0.928 325 D CB -0.071 40.742 40.800 0.021 0.000 0.887 325 D HN 0.230 nan 8.370 nan 0.000 0.529 326 M N -0.145 119.457 119.600 0.003 0.000 2.428 326 M HA 0.184 4.664 4.480 -0.001 0.000 0.239 326 M C 1.480 177.775 176.300 -0.009 0.000 1.121 326 M CA 0.320 55.620 55.300 -0.001 0.000 1.019 326 M CB 0.460 33.061 32.600 0.002 0.000 1.485 326 M HN 0.151 nan 8.290 nan 0.000 0.484 327 I N -3.253 117.308 120.570 -0.015 0.000 3.669 327 I HA 0.072 4.241 4.170 -0.001 0.000 0.255 327 I C 1.721 177.821 176.117 -0.029 0.000 1.144 327 I CA -0.018 61.264 61.300 -0.030 0.000 1.447 327 I CB -0.701 37.267 38.000 -0.054 0.000 1.622 327 I HN 0.033 nan 8.210 nan 0.000 0.435 328 L N 1.245 122.448 121.223 -0.033 0.000 2.127 328 L HA 0.025 4.365 4.340 -0.001 0.000 0.211 328 L C 2.472 179.354 176.870 0.019 0.000 1.089 328 L CA 1.838 56.667 54.840 -0.018 0.000 0.757 328 L CB -1.178 40.869 42.059 -0.019 0.000 0.899 328 L HN 0.351 nan 8.230 nan 0.000 0.434 329 R N 0.866 121.378 120.500 0.020 0.000 2.094 329 R HA -0.056 4.284 4.340 -0.001 0.000 0.214 329 R C 0.890 177.223 176.300 0.055 0.000 1.174 329 R CA 0.963 57.084 56.100 0.035 0.000 0.919 329 R CB -0.374 29.944 30.300 0.029 0.000 0.795 329 R HN 0.483 nan 8.270 nan 0.000 0.465 330 E N 0.604 120.840 120.200 0.061 0.000 1.881 330 E HA -0.023 4.326 4.350 -0.001 0.000 0.264 330 E C -0.258 176.418 176.600 0.128 0.000 1.243 330 E CA -0.187 56.276 56.400 0.106 0.000 0.965 330 E CB 0.332 30.106 29.700 0.124 0.000 1.055 330 E HN 0.265 nan 8.360 nan 0.000 0.412 331 L N 3.061 124.359 121.223 0.124 0.000 2.860 331 L HA 0.368 4.707 4.340 -0.001 0.000 0.251 331 L C 0.347 177.315 176.870 0.163 0.000 1.041 331 L CA 1.392 56.323 54.840 0.152 0.000 0.985 331 L CB 0.270 42.426 42.059 0.163 0.000 1.656 331 L HN 0.494 nan 8.230 nan 0.000 0.526 332 E N 0.000 120.271 120.200 0.118 0.000 2.725 332 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 332 E CA 0.000 nan 56.400 nan 0.000 0.976 332 E CB 0.000 nan 29.700 nan 0.000 0.812 332 E HN 0.000 nan 8.360 nan 0.000 0.440