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 2cea_1_E DATA FIRST_RESID 152 DATA SEQUENCE PSGNKRVTFK DVGGAEEAIE ELKEVVEFLK DPSKFNRIGA RMPKGILLVG DATA SEQUENCE PPGTGKTLLA RAVAGEANVP FFHISGSDFV ELFVGVGAAR VRDLFAQAKA DATA SEQUENCE HAPCIVFIDE IDAVGRHXXX XXXXXXXERE QTLNQLLVEM DGFDSKEGII DATA SEQUENCE VMAATNRPDI LDPALLRPGR FDKKIVVDPP DMLGRKKILE IHTRNKPLAE DATA SEQUENCE DVNLEIIAKR TPGFVGADLE NLVNEAALLA AREGRDKITM KDFEEAIDRV DATA SEQUENCE IAXXXXXXLL ISPAEKRIIA YHEAGHAVVS TVVPNGEPVH RISIIXXXXX DATA SEQUENCE XXXXXXXXXX XXKYLVSRNE LLDKLTALLG GRAAEEVVFG DVTSGAANDI DATA SEQUENCE ERATEIARNM VCQLGMSEEL GPLAWGKXXX XXXXXXXXXX LRNYSEEVAS DATA SEQUENCE KIDEEVKKIV TNCYERAKEI IRKYRKQLDN IVEILLEKET IEGDELRRIL DATA SEQUENCE SE 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 152 P HA 0.000 nan 4.420 nan 0.000 0.216 152 P C 0.000 177.129 177.300 -0.285 0.000 1.155 152 P CA 0.000 62.661 63.100 -0.732 0.000 0.800 152 P CB 0.000 31.355 31.700 -0.574 0.000 0.726 153 S N 0.290 115.889 115.700 -0.168 0.000 2.552 153 S HA 0.379 4.849 4.470 -0.000 0.000 0.289 153 S C 1.288 175.868 174.600 -0.033 0.000 1.304 153 S CA 0.766 58.962 58.200 -0.007 0.000 1.063 153 S CB 0.181 63.481 63.200 0.166 0.000 0.848 153 S HN 0.679 nan 8.310 nan 0.000 0.499 154 G N 4.211 112.998 108.800 -0.022 0.000 3.609 154 G HA2 0.160 4.120 3.960 -0.000 0.000 0.280 154 G HA3 0.160 4.120 3.960 -0.000 0.000 0.280 154 G C 0.108 174.994 174.900 -0.023 0.000 1.155 154 G CA -0.476 44.606 45.100 -0.029 0.000 0.876 154 G HN 0.582 nan 8.290 nan 0.000 0.535 155 N N 0.552 119.241 118.700 -0.018 0.000 2.447 155 N HA 0.314 5.054 4.740 -0.000 0.000 0.271 155 N C -0.007 175.474 175.510 -0.047 0.000 1.226 155 N CA -0.409 52.626 53.050 -0.025 0.000 0.980 155 N CB 0.893 39.371 38.487 -0.015 0.000 1.206 155 N HN -0.021 nan 8.380 nan 0.000 0.558 156 K N 0.821 121.191 120.400 -0.051 0.000 2.350 156 K HA 0.139 4.459 4.320 -0.000 0.000 0.279 156 K C 0.262 176.806 176.600 -0.093 0.000 1.027 156 K CA -0.145 56.106 56.287 -0.061 0.000 0.969 156 K CB 0.673 33.146 32.500 -0.046 0.000 0.954 156 K HN 0.225 nan 8.250 nan 0.000 0.474 157 R N 1.422 121.865 120.500 -0.095 0.000 2.623 157 R HA 0.069 4.409 4.340 -0.000 0.000 0.271 157 R C -0.074 176.145 176.300 -0.134 0.000 1.043 157 R CA -0.092 55.933 56.100 -0.126 0.000 1.083 157 R CB 0.280 30.517 30.300 -0.105 0.000 0.974 157 R HN 0.428 nan 8.270 nan 0.000 0.436 158 V N -1.053 118.753 119.914 -0.179 0.000 3.040 158 V HA 0.760 4.880 4.120 -0.000 0.000 0.312 158 V C -0.180 175.782 176.094 -0.220 0.000 1.115 158 V CA -0.734 61.462 62.300 -0.172 0.000 0.998 158 V CB 2.222 33.942 31.823 -0.172 0.000 1.042 158 V HN 0.945 nan 8.190 nan 0.000 0.433 159 T N -0.780 113.656 114.554 -0.196 0.000 2.864 159 T HA 0.574 4.924 4.350 -0.000 0.000 0.289 159 T C 0.514 175.104 174.700 -0.185 0.000 1.082 159 T CA -0.442 61.494 62.100 -0.273 0.000 1.009 159 T CB 1.437 70.199 68.868 -0.177 0.000 1.234 159 T HN 0.479 nan 8.240 nan 0.000 0.526 160 F N 0.517 120.441 119.950 -0.044 0.000 2.192 160 F HA -0.046 4.481 4.527 -0.000 0.000 0.301 160 F C 2.652 178.428 175.800 -0.040 0.000 1.079 160 F CA 0.843 58.821 58.000 -0.036 0.000 1.303 160 F CB -0.404 38.584 39.000 -0.020 0.000 1.024 160 F HN 0.512 nan 8.300 nan 0.000 0.494 161 K N -0.003 120.469 120.400 0.120 0.000 2.366 161 K HA -0.213 4.107 4.320 -0.000 0.000 0.202 161 K C 0.814 177.417 176.600 0.005 0.000 1.045 161 K CA 1.387 57.702 56.287 0.046 0.000 0.934 161 K CB -0.174 32.332 32.500 0.009 0.000 0.746 161 K HN 0.300 nan 8.250 nan 0.000 0.470 162 D N -0.355 120.044 120.400 -0.001 0.000 2.369 162 D HA 0.021 4.661 4.640 -0.000 0.000 0.211 162 D C -0.494 175.785 176.300 -0.034 0.000 1.077 162 D CA 0.310 54.279 54.000 -0.052 0.000 0.842 162 D CB 0.765 41.522 40.800 -0.071 0.000 0.947 162 D HN -0.119 nan 8.370 nan 0.000 0.509 163 V N 0.860 120.793 119.914 0.032 0.000 2.384 163 V HA 0.613 4.732 4.120 -0.000 0.000 0.287 163 V C 0.618 176.730 176.094 0.031 0.000 1.020 163 V CA -0.963 61.367 62.300 0.050 0.000 0.850 163 V CB 1.727 33.620 31.823 0.116 0.000 0.987 163 V HN -0.018 nan 8.190 nan 0.000 0.436 164 G N 2.092 110.906 108.800 0.023 0.000 2.379 164 G HA2 0.556 4.516 3.960 -0.000 0.000 0.327 164 G HA3 0.556 4.516 3.960 -0.000 0.000 0.327 164 G C 0.728 175.642 174.900 0.025 0.000 1.145 164 G CA -0.062 45.049 45.100 0.018 0.000 0.905 164 G HN 1.671 nan 8.290 nan 0.000 0.466 165 G N -0.110 108.697 108.800 0.013 0.000 2.198 165 G HA2 0.175 4.135 3.960 -0.000 0.000 0.257 165 G HA3 0.175 4.135 3.960 -0.000 0.000 0.257 165 G C 0.560 175.466 174.900 0.010 0.000 1.042 165 G CA 0.441 45.548 45.100 0.012 0.000 0.791 165 G HN 1.950 nan 8.290 nan 0.000 0.502 166 A N -0.810 122.009 122.820 -0.002 0.000 2.959 166 A HA 0.706 5.026 4.320 -0.000 0.000 0.280 166 A C 1.034 178.591 177.584 -0.045 0.000 0.953 166 A CA 0.769 52.801 52.037 -0.009 0.000 1.047 166 A CB 0.292 19.296 19.000 0.007 0.000 1.147 166 A HN 0.265 nan 8.150 nan 0.000 0.489 167 E N 0.423 120.596 120.200 -0.045 0.000 2.077 167 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 167 E C 1.399 177.954 176.600 -0.074 0.000 0.989 167 E CA 1.907 58.265 56.400 -0.069 0.000 0.800 167 E CB -0.020 29.653 29.700 -0.045 0.000 0.746 167 E HN 0.689 nan 8.360 nan 0.000 0.452 168 E N 0.505 120.678 120.200 -0.045 0.000 2.072 168 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 168 E C 1.944 178.518 176.600 -0.044 0.000 0.985 168 E CA 1.282 57.660 56.400 -0.037 0.000 0.801 168 E CB -0.408 29.280 29.700 -0.019 0.000 0.750 168 E HN 0.299 nan 8.360 nan 0.000 0.452 169 A N 0.617 123.413 122.820 -0.040 0.000 1.898 169 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 169 A C 2.268 179.807 177.584 -0.075 0.000 1.181 169 A CA 1.146 53.166 52.037 -0.028 0.000 0.620 169 A CB -0.656 18.344 19.000 -0.000 0.000 0.819 169 A HN 0.187 nan 8.150 nan 0.000 0.442 170 I N -0.245 120.225 120.570 -0.168 0.000 2.179 170 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 170 I C 2.404 178.337 176.117 -0.307 0.000 1.088 170 I CA 1.297 62.360 61.300 -0.395 0.000 1.357 170 I CB -0.329 37.311 38.000 -0.600 0.000 1.051 170 I HN 0.253 nan 8.210 nan 0.000 0.409 171 E N 0.683 120.770 120.200 -0.189 0.000 2.118 171 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 171 E C 2.044 178.612 176.600 -0.053 0.000 0.992 171 E CA 1.070 57.404 56.400 -0.110 0.000 0.804 171 E CB -0.343 29.316 29.700 -0.068 0.000 0.741 171 E HN 0.479 nan 8.360 nan 0.000 0.458 172 E N 0.396 120.573 120.200 -0.038 0.000 2.051 172 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 172 E C 2.307 178.927 176.600 0.033 0.000 0.991 172 E CA 0.631 57.034 56.400 0.005 0.000 0.799 172 E CB -0.188 29.520 29.700 0.013 0.000 0.748 172 E HN 0.302 nan 8.360 nan 0.000 0.449 173 L N 0.464 121.706 121.223 0.032 0.000 2.478 173 L HA -0.054 4.286 4.340 -0.000 0.000 0.223 173 L C 2.330 179.296 176.870 0.160 0.000 1.140 173 L CA 0.472 55.381 54.840 0.115 0.000 0.842 173 L CB -0.133 42.036 42.059 0.182 0.000 0.953 173 L HN -0.011 nan 8.230 nan 0.000 0.452 174 K N 0.330 120.783 120.400 0.088 0.000 2.152 174 K HA -0.240 4.080 4.320 -0.000 0.000 0.206 174 K C 2.008 178.709 176.600 0.170 0.000 1.048 174 K CA 1.328 57.701 56.287 0.143 0.000 0.933 174 K CB 0.051 32.586 32.500 0.059 0.000 0.721 174 K HN 0.267 nan 8.250 nan 0.000 0.447 175 E N 0.098 120.387 120.200 0.148 0.000 2.106 175 E HA -0.158 4.191 4.350 -0.000 0.000 0.192 175 E C 1.684 178.400 176.600 0.194 0.000 0.984 175 E CA 0.980 57.496 56.400 0.194 0.000 0.806 175 E CB 0.235 30.028 29.700 0.154 0.000 0.750 175 E HN 0.030 nan 8.360 nan 0.000 0.458 176 V N 0.233 120.239 119.914 0.153 0.000 2.427 176 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 176 V C 2.312 178.509 176.094 0.170 0.000 1.051 176 V CA 1.235 63.625 62.300 0.150 0.000 1.048 176 V CB -0.179 31.733 31.823 0.148 0.000 0.666 176 V HN 0.204 nan 8.190 nan 0.000 0.456 177 V N -0.251 119.771 119.914 0.180 0.000 2.255 177 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 177 V C 2.653 178.831 176.094 0.140 0.000 1.051 177 V CA 1.911 64.300 62.300 0.149 0.000 1.018 177 V CB -0.633 31.303 31.823 0.189 0.000 0.641 177 V HN 0.514 nan 8.190 nan 0.000 0.445 178 E N -0.339 119.983 120.200 0.203 0.000 2.070 178 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 178 E C 1.992 178.732 176.600 0.233 0.000 1.004 178 E CA 1.555 58.115 56.400 0.267 0.000 0.805 178 E CB -0.615 29.329 29.700 0.407 0.000 0.744 178 E HN 0.568 nan 8.360 nan 0.000 0.451 179 F N 1.502 121.332 119.950 -0.201 0.000 2.043 179 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 179 F C 2.250 177.888 175.800 -0.271 0.000 1.121 179 F CA 1.463 59.020 58.000 -0.739 0.000 1.199 179 F CB -0.678 37.809 39.000 -0.854 0.000 0.968 179 F HN -0.053 nan 8.300 nan 0.000 0.478 180 L N -0.055 121.040 121.223 -0.214 0.000 2.131 180 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 180 L C 2.481 179.254 176.870 -0.162 0.000 1.092 180 L CA 1.439 56.127 54.840 -0.255 0.000 0.759 180 L CB -0.778 41.234 42.059 -0.079 0.000 0.903 180 L HN 0.113 nan 8.230 nan 0.000 0.435 181 K N -0.534 119.829 120.400 -0.061 0.000 2.063 181 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 181 K C 0.260 176.844 176.600 -0.027 0.000 1.048 181 K CA 1.209 57.484 56.287 -0.019 0.000 0.928 181 K CB -0.007 32.516 32.500 0.039 0.000 0.713 181 K HN 0.113 nan 8.250 nan 0.000 0.442 182 D N -1.607 118.781 120.400 -0.021 0.000 2.445 182 D HA 0.146 4.786 4.640 -0.000 0.000 0.236 182 D C -2.459 173.855 176.300 0.022 0.000 1.315 182 D CA -1.666 52.337 54.000 0.005 0.000 0.924 182 D CB 1.278 42.123 40.800 0.074 0.000 1.447 182 D HN -0.240 nan 8.370 nan 0.000 0.532 183 P HA -0.115 nan 4.420 nan 0.000 0.223 183 P C 1.338 178.740 177.300 0.171 0.000 1.144 183 P CA 0.924 63.877 63.100 -0.246 0.000 0.783 183 P CB 0.259 31.661 31.700 -0.497 0.000 0.771 184 S N -0.821 114.957 115.700 0.129 0.000 2.428 184 S HA -0.062 4.408 4.470 -0.000 0.000 0.230 184 S C 1.785 176.503 174.600 0.198 0.000 1.014 184 S CA 0.595 58.884 58.200 0.148 0.000 0.957 184 S CB -0.747 62.502 63.200 0.082 0.000 0.784 184 S HN 0.086 nan 8.310 nan 0.000 0.499 185 K N 0.414 120.966 120.400 0.254 0.000 2.152 185 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 185 K C 1.431 178.118 176.600 0.146 0.000 1.048 185 K CA 1.164 57.560 56.287 0.180 0.000 0.933 185 K CB -0.393 32.216 32.500 0.181 0.000 0.721 185 K HN 0.488 nan 8.250 nan 0.000 0.447 186 F N 1.683 121.727 119.950 0.156 0.000 2.188 186 F HA 0.007 4.534 4.527 -0.000 0.000 0.289 186 F C 2.064 177.938 175.800 0.123 0.000 1.082 186 F CA 0.608 58.706 58.000 0.162 0.000 1.282 186 F CB -0.686 38.489 39.000 0.291 0.000 1.060 186 F HN -0.006 nan 8.300 nan 0.000 0.493 187 N N 0.390 119.301 118.700 0.352 0.000 2.289 187 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 187 N C 1.854 177.442 175.510 0.130 0.000 1.016 187 N CA 0.794 53.971 53.050 0.211 0.000 0.872 187 N CB -0.442 38.154 38.487 0.182 0.000 0.973 187 N HN 0.277 nan 8.380 nan 0.000 0.433 188 R N 0.903 121.473 120.500 0.116 0.000 2.189 188 R HA 0.063 4.403 4.340 -0.000 0.000 0.218 188 R C 1.502 177.828 176.300 0.042 0.000 1.074 188 R CA 0.698 56.839 56.100 0.067 0.000 0.991 188 R CB 0.079 30.413 30.300 0.057 0.000 0.883 188 R HN 0.354 nan 8.270 nan 0.000 0.457 189 I N -4.973 115.619 120.570 0.038 0.000 3.966 189 I HA 0.439 4.609 4.170 -0.000 0.000 0.324 189 I C 0.430 176.558 176.117 0.019 0.000 1.517 189 I CA 0.038 61.345 61.300 0.012 0.000 1.117 189 I CB 1.183 39.170 38.000 -0.022 0.000 1.190 189 I HN 0.081 nan 8.210 nan 0.000 0.466 190 G N 2.035 110.863 108.800 0.048 0.000 2.198 190 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.260 190 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.260 190 G C 0.379 175.307 174.900 0.048 0.000 1.025 190 G CA 0.135 45.264 45.100 0.049 0.000 0.769 190 G HN 1.004 nan 8.290 nan 0.000 0.507 191 A N 0.330 123.193 122.820 0.072 0.000 2.395 191 A HA 0.664 4.984 4.320 -0.000 0.000 0.286 191 A C 0.874 178.514 177.584 0.093 0.000 1.193 191 A CA 0.347 52.430 52.037 0.076 0.000 0.852 191 A CB 0.041 19.084 19.000 0.071 0.000 1.118 191 A HN 1.210 nan 8.150 nan 0.000 0.524 192 R N 3.215 123.726 120.500 0.019 0.000 2.297 192 R HA 0.628 4.968 4.340 -0.000 0.000 0.308 192 R C -0.403 175.826 176.300 -0.119 0.000 1.029 192 R CA -0.561 55.513 56.100 -0.045 0.000 0.929 192 R CB 0.737 31.013 30.300 -0.039 0.000 1.046 192 R HN 0.470 nan 8.270 nan 0.000 0.461 193 M N 3.411 122.839 119.600 -0.286 0.000 2.444 193 M HA 0.391 4.871 4.480 -0.000 0.000 0.319 193 M C -2.018 174.157 176.300 -0.207 0.000 1.183 193 M CA -2.659 52.423 55.300 -0.363 0.000 1.032 193 M CB 1.063 33.136 32.600 -0.879 0.000 1.569 193 M HN 0.661 nan 8.290 nan 0.000 0.468 194 P HA 0.207 nan 4.420 nan 0.000 0.271 194 P C -0.311 176.953 177.300 -0.059 0.000 1.218 194 P CA -0.071 62.979 63.100 -0.084 0.000 0.780 194 P CB 0.876 32.549 31.700 -0.044 0.000 0.901 195 K N 0.608 120.964 120.400 -0.074 0.000 2.228 195 K HA 0.146 4.466 4.320 -0.000 0.000 0.202 195 K C 1.187 177.776 176.600 -0.018 0.000 1.051 195 K CA 0.760 57.056 56.287 0.015 0.000 0.960 195 K CB 0.044 32.444 32.500 -0.166 0.000 0.743 195 K HN 0.627 nan 8.250 nan 0.000 0.458 196 G N 0.848 109.529 108.800 -0.198 0.000 2.662 196 G HA2 0.599 4.559 3.960 -0.000 0.000 0.302 196 G HA3 0.599 4.559 3.960 -0.000 0.000 0.302 196 G C -1.232 173.657 174.900 -0.018 0.000 1.389 196 G CA -0.615 44.232 45.100 -0.422 0.000 0.998 196 G HN -0.026 nan 8.290 nan 0.000 0.502 197 I N 1.743 122.443 120.570 0.216 0.000 2.436 197 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 197 I C -0.911 175.419 176.117 0.355 0.000 1.010 197 I CA -0.907 60.551 61.300 0.262 0.000 1.098 197 I CB 2.299 40.410 38.000 0.185 0.000 1.266 197 I HN 0.228 nan 8.210 nan 0.000 0.434 198 L N 7.755 129.127 121.223 0.250 0.000 2.255 198 L HA 0.421 4.761 4.340 -0.000 0.000 0.289 198 L C -0.621 176.304 176.870 0.092 0.000 1.046 198 L CA -0.098 54.818 54.840 0.127 0.000 0.816 198 L CB 0.591 42.690 42.059 0.067 0.000 1.197 198 L HN 0.430 nan 8.230 nan 0.000 0.427 199 L N 6.363 127.640 121.223 0.090 0.000 2.261 199 L HA 0.427 4.767 4.340 -0.000 0.000 0.289 199 L C -0.603 176.301 176.870 0.056 0.000 1.059 199 L CA -0.554 54.344 54.840 0.097 0.000 0.816 199 L CB 1.126 43.282 42.059 0.161 0.000 1.191 199 L HN 0.299 nan 8.230 nan 0.000 0.431 200 V N 2.737 122.677 119.914 0.044 0.000 2.495 200 V HA 0.949 5.069 4.120 -0.000 0.000 0.298 200 V C 0.401 176.513 176.094 0.029 0.000 1.031 200 V CA -0.387 61.927 62.300 0.024 0.000 0.871 200 V CB 1.509 33.339 31.823 0.012 0.000 0.988 200 V HN 0.977 nan 8.190 nan 0.000 0.432 201 G N 5.272 114.087 108.800 0.026 0.000 2.339 201 G HA2 0.408 4.368 3.960 -0.000 0.000 0.302 201 G HA3 0.408 4.368 3.960 -0.000 0.000 0.302 201 G C -3.579 171.338 174.900 0.027 0.000 1.425 201 G CA -0.784 44.333 45.100 0.027 0.000 0.899 201 G HN 0.506 nan 8.290 nan 0.000 0.619 202 P HA 0.361 nan 4.420 nan 0.000 0.273 202 P C -2.538 174.779 177.300 0.028 0.000 1.250 202 P CA -1.128 61.984 63.100 0.020 0.000 0.793 202 P CB -0.088 31.620 31.700 0.014 0.000 1.011 203 P HA 0.138 nan 4.420 nan 0.000 0.271 203 P C 0.704 178.022 177.300 0.029 0.000 1.216 203 P CA 0.861 63.979 63.100 0.030 0.000 0.776 203 P CB 0.023 31.734 31.700 0.019 0.000 0.881 204 G N 1.863 110.689 108.800 0.042 0.000 2.143 204 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 204 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 204 G C 0.636 175.566 174.900 0.051 0.000 0.991 204 G CA 0.567 45.691 45.100 0.041 0.000 0.689 204 G HN 0.648 nan 8.290 nan 0.000 0.522 205 T N -2.656 111.931 114.554 0.056 0.000 3.086 205 T HA 0.477 4.827 4.350 -0.000 0.000 0.250 205 T C 1.989 176.728 174.700 0.065 0.000 1.074 205 T CA 1.250 63.385 62.100 0.059 0.000 0.988 205 T CB 0.688 69.587 68.868 0.052 0.000 0.988 205 T HN 2.121 nan 8.240 nan 0.000 0.530 206 G N 1.674 110.515 108.800 0.067 0.000 2.131 206 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.201 206 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.201 206 G C 0.729 175.664 174.900 0.058 0.000 1.000 206 G CA 0.226 45.362 45.100 0.061 0.000 0.680 206 G HN 0.485 nan 8.290 nan 0.000 0.514 207 K N -0.262 120.187 120.400 0.083 0.000 2.001 207 K HA -0.126 4.194 4.320 -0.000 0.000 0.214 207 K C 2.677 179.321 176.600 0.073 0.000 1.050 207 K CA 2.178 58.538 56.287 0.121 0.000 0.934 207 K CB -0.403 32.200 32.500 0.171 0.000 0.718 207 K HN 0.410 nan 8.250 nan 0.000 0.443 208 T N 2.219 116.787 114.554 0.022 0.000 2.674 208 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 208 T C 1.815 176.334 174.700 -0.300 0.000 1.039 208 T CA 1.190 63.113 62.100 -0.295 0.000 1.150 208 T CB -0.383 68.415 68.868 -0.116 0.000 0.864 208 T HN 0.079 nan 8.240 nan 0.000 0.427 209 L N 0.811 121.956 121.223 -0.130 0.000 2.051 209 L HA -0.083 4.257 4.340 -0.000 0.000 0.214 209 L C 2.227 179.024 176.870 -0.122 0.000 1.076 209 L CA 1.592 56.362 54.840 -0.116 0.000 0.758 209 L CB -0.777 41.270 42.059 -0.021 0.000 0.890 209 L HN 0.251 nan 8.230 nan 0.000 0.433 210 L N -1.196 120.000 121.223 -0.044 0.000 2.017 210 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 210 L C 2.664 179.518 176.870 -0.026 0.000 1.073 210 L CA 1.338 56.199 54.840 0.035 0.000 0.745 210 L CB -0.835 41.285 42.059 0.101 0.000 0.894 210 L HN 0.381 nan 8.230 nan 0.000 0.432 211 A N 0.309 123.074 122.820 -0.091 0.000 1.884 211 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 211 A C 2.327 179.748 177.584 -0.271 0.000 1.197 211 A CA 2.168 54.161 52.037 -0.072 0.000 0.637 211 A CB -0.657 18.203 19.000 -0.234 0.000 0.827 211 A HN 0.382 nan 8.150 nan 0.000 0.450 212 R N -0.582 119.532 120.500 -0.643 0.000 2.096 212 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 212 R C 2.456 178.462 176.300 -0.489 0.000 1.127 212 R CA 1.174 56.737 56.100 -0.894 0.000 0.968 212 R CB -0.524 29.316 30.300 -0.767 0.000 0.861 212 R HN 0.537 nan 8.270 nan 0.000 0.440 213 A N 0.891 123.508 122.820 -0.338 0.000 1.877 213 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 213 A C 2.395 179.675 177.584 -0.507 0.000 1.186 213 A CA 1.421 53.228 52.037 -0.383 0.000 0.620 213 A CB -0.628 18.214 19.000 -0.263 0.000 0.822 213 A HN 0.108 nan 8.150 nan 0.000 0.443 214 V N -0.003 119.733 119.914 -0.296 0.000 2.282 214 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 214 V C 3.081 179.087 176.094 -0.146 0.000 1.057 214 V CA 2.203 64.404 62.300 -0.164 0.000 1.032 214 V CB -1.338 30.521 31.823 0.060 0.000 0.645 214 V HN 0.639 nan 8.190 nan 0.000 0.447 215 A N 0.330 123.080 122.820 -0.117 0.000 1.883 215 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 215 A C 2.422 179.929 177.584 -0.128 0.000 1.186 215 A CA 2.114 54.115 52.037 -0.059 0.000 0.624 215 A CB -1.276 17.724 19.000 0.000 0.000 0.822 215 A HN 0.555 nan 8.150 nan 0.000 0.444 216 G N -0.904 107.767 108.800 -0.216 0.000 2.408 216 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 216 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 216 G C 1.435 176.218 174.900 -0.196 0.000 1.150 216 G CA 1.185 46.165 45.100 -0.200 0.000 0.776 216 G HN 0.546 nan 8.290 nan 0.000 0.542 217 E N 0.366 120.396 120.200 -0.282 0.000 2.268 217 E HA 0.125 4.475 4.350 -0.000 0.000 0.195 217 E C 2.356 178.883 176.600 -0.121 0.000 0.995 217 E CA 1.078 57.319 56.400 -0.265 0.000 0.836 217 E CB -0.143 29.259 29.700 -0.497 0.000 0.763 217 E HN 0.352 nan 8.360 nan 0.000 0.491 218 A N -0.239 122.524 122.820 -0.096 0.000 2.343 218 A HA 0.205 4.525 4.320 -0.000 0.000 0.223 218 A C 0.507 178.065 177.584 -0.044 0.000 1.214 218 A CA 0.416 52.427 52.037 -0.044 0.000 0.900 218 A CB -0.012 18.974 19.000 -0.024 0.000 0.942 218 A HN 0.270 nan 8.150 nan 0.000 0.507 219 N N -1.159 117.505 118.700 -0.060 0.000 2.771 219 N HA -0.133 4.606 4.740 -0.000 0.000 0.249 219 N C -1.029 174.460 175.510 -0.034 0.000 1.069 219 N CA 0.895 53.915 53.050 -0.049 0.000 0.688 219 N CB -1.441 37.023 38.487 -0.038 0.000 0.928 219 N HN 0.236 nan 8.380 nan 0.000 0.551 220 V N 0.641 120.537 119.914 -0.030 0.000 3.007 220 V HA 0.684 4.804 4.120 -0.000 0.000 0.311 220 V C -2.028 174.065 176.094 -0.000 0.000 1.120 220 V CA -1.408 60.887 62.300 -0.008 0.000 0.980 220 V CB 2.293 34.115 31.823 -0.002 0.000 1.033 220 V HN 0.093 nan 8.190 nan 0.000 0.429 221 P HA 0.326 nan 4.420 nan 0.000 0.274 221 P C -1.449 175.813 177.300 -0.064 0.000 1.237 221 P CA -0.068 62.973 63.100 -0.098 0.000 0.793 221 P CB 0.359 31.959 31.700 -0.168 0.000 0.977 222 F N 2.136 121.870 119.950 -0.361 0.000 2.539 222 F HA 0.506 5.033 4.527 -0.000 0.000 0.328 222 F C -1.560 174.050 175.800 -0.317 0.000 1.148 222 F CA -0.933 56.937 58.000 -0.217 0.000 0.940 222 F CB 0.722 39.638 39.000 -0.139 0.000 1.194 222 F HN 0.072 nan 8.300 nan 0.000 0.438 223 F N 5.176 124.801 119.950 -0.542 0.000 2.404 223 F HA 0.293 4.820 4.527 -0.000 0.000 0.354 223 F C -0.052 175.466 175.800 -0.470 0.000 1.122 223 F CA -0.581 57.198 58.000 -0.368 0.000 1.080 223 F CB 0.878 39.709 39.000 -0.282 0.000 1.131 223 F HN 0.489 nan 8.300 nan 0.000 0.471 224 H N 4.451 123.471 119.070 -0.084 0.000 2.597 224 H HA 0.465 5.021 4.556 -0.000 0.000 0.303 224 H C -0.805 174.611 175.328 0.147 0.000 1.057 224 H CA -0.596 55.506 56.048 0.090 0.000 1.261 224 H CB 0.474 30.392 29.762 0.260 0.000 1.397 224 H HN 0.421 nan 8.280 nan 0.000 0.461 225 I N 3.402 124.179 120.570 0.344 0.000 2.493 225 I HA 0.144 4.314 4.170 -0.000 0.000 0.298 225 I C -0.051 176.237 176.117 0.285 0.000 0.998 225 I CA -0.304 61.175 61.300 0.298 0.000 1.137 225 I CB 1.857 39.957 38.000 0.167 0.000 1.310 225 I HN 0.505 nan 8.210 nan 0.000 0.445 226 S N 3.257 119.125 115.700 0.279 0.000 2.437 226 S HA 0.508 4.978 4.470 -0.000 0.000 0.305 226 S C 1.047 175.688 174.600 0.069 0.000 1.109 226 S CA -0.337 57.971 58.200 0.181 0.000 1.099 226 S CB 1.368 64.689 63.200 0.203 0.000 1.004 226 S HN 0.853 nan 8.310 nan 0.000 0.475 227 G N 2.491 111.231 108.800 -0.101 0.000 2.471 227 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 227 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 227 G C 1.413 176.290 174.900 -0.037 0.000 1.125 227 G CA 0.838 45.791 45.100 -0.246 0.000 0.775 227 G HN 0.923 nan 8.290 nan 0.000 0.548 228 S N 0.688 116.416 115.700 0.048 0.000 2.507 228 S HA -0.044 4.426 4.470 -0.000 0.000 0.235 228 S C 1.317 176.010 174.600 0.155 0.000 0.988 228 S CA 1.191 59.441 58.200 0.083 0.000 0.944 228 S CB 0.032 63.273 63.200 0.067 0.000 0.762 228 S HN 0.320 nan 8.310 nan 0.000 0.526 229 D N 0.222 120.788 120.400 0.276 0.000 2.354 229 D HA 0.188 4.828 4.640 -0.000 0.000 0.209 229 D C 0.724 177.221 176.300 0.329 0.000 1.015 229 D CA 0.333 54.502 54.000 0.281 0.000 0.867 229 D CB -0.113 40.841 40.800 0.258 0.000 0.933 229 D HN 0.418 nan 8.370 nan 0.000 0.520 230 F N 0.981 120.946 119.950 0.025 0.000 2.446 230 F HA 0.066 4.593 4.527 -0.000 0.000 0.292 230 F C 1.305 177.115 175.800 0.017 0.000 1.096 230 F CA -0.411 57.603 58.000 0.023 0.000 1.438 230 F CB -0.787 38.225 39.000 0.020 0.000 1.107 230 F HN -0.316 nan 8.300 nan 0.000 0.546 231 V N 2.736 122.787 119.914 0.228 0.000 2.720 231 V HA -0.038 4.082 4.120 -0.000 0.000 0.307 231 V C 0.638 176.787 176.094 0.093 0.000 1.071 231 V CA 0.434 62.804 62.300 0.117 0.000 1.199 231 V CB 0.192 32.062 31.823 0.079 0.000 0.900 231 V HN 0.508 nan 8.190 nan 0.000 0.494 232 E N 0.655 120.895 120.200 0.066 0.000 4.342 232 E HA -0.155 4.195 4.350 -0.000 0.000 0.384 232 E C -0.171 176.467 176.600 0.063 0.000 0.603 232 E CA 0.364 56.797 56.400 0.055 0.000 1.479 232 E CB -1.520 28.211 29.700 0.053 0.000 1.846 232 E HN 0.603 nan 8.360 nan 0.000 0.361 233 L N 0.462 121.723 121.223 0.063 0.000 2.468 233 L HA 0.484 4.824 4.340 -0.000 0.000 0.254 233 L C 1.242 178.182 176.870 0.117 0.000 1.171 233 L CA -0.543 54.340 54.840 0.073 0.000 0.809 233 L CB 0.144 42.221 42.059 0.030 0.000 1.155 233 L HN -0.060 nan 8.230 nan 0.000 0.473 234 F N -0.100 119.837 119.950 -0.022 0.000 2.399 234 F HA 0.165 4.692 4.527 -0.000 0.000 0.313 234 F C 0.488 176.279 175.800 -0.015 0.000 1.202 234 F CA -0.508 57.482 58.000 -0.017 0.000 1.192 234 F CB 1.050 40.038 39.000 -0.020 0.000 1.256 234 F HN -0.035 nan 8.300 nan 0.000 0.558 235 V N 4.455 123.913 119.914 -0.760 0.000 2.536 235 V HA 0.088 4.208 4.120 -0.000 0.000 0.287 235 V C 0.928 176.919 176.094 -0.171 0.000 0.979 235 V CA 1.812 63.827 62.300 -0.474 0.000 1.161 235 V CB -0.537 30.903 31.823 -0.638 0.000 0.915 235 V HN 1.114 nan 8.190 nan 0.000 0.467 236 G N 3.702 112.454 108.800 -0.081 0.000 2.234 236 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.235 236 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.235 236 G C 0.674 175.580 174.900 0.009 0.000 0.997 236 G CA 0.222 45.308 45.100 -0.024 0.000 0.623 236 G HN 0.615 nan 8.290 nan 0.000 0.514 237 V N 1.547 121.480 119.914 0.032 0.000 2.282 237 V HA -0.079 4.041 4.120 -0.000 0.000 0.249 237 V C 3.135 179.209 176.094 -0.034 0.000 1.057 237 V CA 3.353 65.664 62.300 0.018 0.000 1.032 237 V CB -1.285 30.561 31.823 0.038 0.000 0.645 237 V HN 0.822 nan 8.190 nan 0.000 0.447 238 G N -0.517 108.269 108.800 -0.022 0.000 2.433 238 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.216 238 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.216 238 G C 1.804 176.750 174.900 0.076 0.000 1.186 238 G CA 1.309 46.410 45.100 0.001 0.000 0.779 238 G HN 0.642 nan 8.290 nan 0.000 0.543 239 A N 1.462 124.320 122.820 0.064 0.000 1.869 239 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 239 A C 2.886 180.497 177.584 0.045 0.000 1.203 239 A CA 3.160 55.230 52.037 0.054 0.000 0.638 239 A CB -1.211 17.802 19.000 0.023 0.000 0.831 239 A HN 1.099 nan 8.150 nan 0.000 0.450 240 A N -0.701 122.132 122.820 0.022 0.000 1.917 240 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 240 A C 2.245 179.842 177.584 0.021 0.000 1.182 240 A CA 1.799 53.846 52.037 0.016 0.000 0.633 240 A CB -0.533 18.471 19.000 0.007 0.000 0.819 240 A HN 0.584 nan 8.150 nan 0.000 0.448 241 R N -0.993 119.504 120.500 -0.005 0.000 2.148 241 R HA -0.006 4.334 4.340 -0.000 0.000 0.223 241 R C 1.949 178.325 176.300 0.128 0.000 1.088 241 R CA 1.156 57.243 56.100 -0.022 0.000 0.985 241 R CB -0.374 29.770 30.300 -0.261 0.000 0.880 241 R HN 0.434 nan 8.270 nan 0.000 0.451 242 V N 0.574 120.608 119.914 0.200 0.000 2.379 242 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 242 V C 2.354 178.553 176.094 0.175 0.000 1.044 242 V CA 1.454 63.906 62.300 0.253 0.000 1.036 242 V CB -0.402 31.526 31.823 0.175 0.000 0.664 242 V HN 0.211 nan 8.190 nan 0.000 0.453 243 R N 0.043 120.595 120.500 0.087 0.000 2.091 243 R HA -0.215 4.125 4.340 -0.000 0.000 0.238 243 R C 2.233 178.590 176.300 0.095 0.000 1.136 243 R CA 2.097 58.233 56.100 0.059 0.000 0.959 243 R CB -0.384 29.934 30.300 0.030 0.000 0.856 243 R HN 0.582 nan 8.270 nan 0.000 0.437 244 D N -0.151 120.297 120.400 0.081 0.000 2.162 244 D HA -0.138 4.502 4.640 -0.000 0.000 0.203 244 D C 1.893 178.220 176.300 0.046 0.000 0.967 244 D CA 0.627 54.661 54.000 0.057 0.000 0.840 244 D CB 0.051 40.873 40.800 0.036 0.000 0.972 244 D HN 0.144 nan 8.370 nan 0.000 0.482 245 L N 0.112 121.385 121.223 0.083 0.000 2.051 245 L HA -0.201 4.138 4.340 -0.000 0.000 0.214 245 L C 2.086 178.870 176.870 -0.144 0.000 1.076 245 L CA 1.711 56.545 54.840 -0.009 0.000 0.758 245 L CB -0.909 41.221 42.059 0.118 0.000 0.890 245 L HN -0.052 nan 8.230 nan 0.000 0.433 246 F N -0.648 119.211 119.950 -0.152 0.000 2.367 246 F HA 0.098 4.625 4.527 -0.000 0.000 0.298 246 F C 2.402 178.112 175.800 -0.150 0.000 1.094 246 F CA 0.765 58.656 58.000 -0.182 0.000 1.409 246 F CB -1.093 37.847 39.000 -0.100 0.000 1.064 246 F HN 0.176 nan 8.300 nan 0.000 0.528 247 A N -0.064 122.800 122.820 0.075 0.000 1.873 247 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 247 A C 2.248 179.815 177.584 -0.028 0.000 1.193 247 A CA 1.769 53.824 52.037 0.030 0.000 0.629 247 A CB -0.716 18.306 19.000 0.037 0.000 0.826 247 A HN 0.286 nan 8.150 nan 0.000 0.447 248 Q N -0.694 119.050 119.800 -0.094 0.000 2.124 248 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 248 Q C 2.457 178.316 176.000 -0.234 0.000 0.977 248 Q CA 1.531 57.278 55.803 -0.094 0.000 0.850 248 Q CB -0.871 27.759 28.738 -0.179 0.000 0.901 248 Q HN 0.673 nan 8.270 nan 0.000 0.429 249 A N 1.602 124.095 122.820 -0.545 0.000 1.892 249 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 249 A C 2.120 179.578 177.584 -0.210 0.000 1.188 249 A CA 1.984 53.671 52.037 -0.583 0.000 0.631 249 A CB -0.405 18.137 19.000 -0.763 0.000 0.822 249 A HN 0.312 nan 8.150 nan 0.000 0.447 250 K N -0.459 119.862 120.400 -0.131 0.000 2.097 250 K HA 0.037 4.357 4.320 -0.000 0.000 0.205 250 K C 2.213 178.812 176.600 -0.001 0.000 1.050 250 K CA 1.016 57.281 56.287 -0.037 0.000 0.938 250 K CB -0.309 32.198 32.500 0.011 0.000 0.718 250 K HN 0.436 nan 8.250 nan 0.000 0.442 251 A N 0.593 123.425 122.820 0.021 0.000 2.019 251 A HA -0.156 4.163 4.320 -0.000 0.000 0.219 251 A C 1.033 178.558 177.584 -0.098 0.000 1.164 251 A CA 1.469 53.498 52.037 -0.012 0.000 0.644 251 A CB -0.399 18.623 19.000 0.037 0.000 0.805 251 A HN 0.328 nan 8.150 nan 0.000 0.449 252 H N -1.613 117.489 119.070 0.053 0.000 2.674 252 H HA 0.562 5.118 4.556 -0.000 0.000 0.274 252 H C 0.697 176.068 175.328 0.073 0.000 1.121 252 H CA 0.044 56.158 56.048 0.110 0.000 1.132 252 H CB 0.321 30.261 29.762 0.297 0.000 1.606 252 H HN 0.493 nan 8.280 nan 0.000 0.558 253 A N 1.596 124.472 122.820 0.093 0.000 2.386 253 A HA 0.355 4.675 4.320 -0.000 0.000 0.248 253 A C -1.920 175.667 177.584 0.004 0.000 1.082 253 A CA -1.107 50.950 52.037 0.034 0.000 0.789 253 A CB 0.020 19.016 19.000 -0.006 0.000 1.025 253 A HN 0.102 nan 8.150 nan 0.000 0.490 254 P HA 0.436 nan 4.420 nan 0.000 0.271 254 P C -0.412 176.892 177.300 0.006 0.000 1.218 254 P CA -0.165 62.902 63.100 -0.055 0.000 0.780 254 P CB 0.396 32.014 31.700 -0.137 0.000 0.901 255 C N 0.852 120.161 119.300 0.015 0.000 3.306 255 C HA 0.675 5.135 4.460 -0.000 0.000 0.335 255 C C -1.234 173.793 174.990 0.061 0.000 1.382 255 C CA -0.941 58.127 59.018 0.084 0.000 1.254 255 C CB 0.226 28.102 27.740 0.227 0.000 1.555 255 C HN 0.471 nan 8.230 nan 0.000 0.463 256 I N 1.971 122.607 120.570 0.110 0.000 2.378 256 I HA 0.560 4.730 4.170 -0.000 0.000 0.291 256 I C -0.381 175.725 176.117 -0.018 0.000 0.992 256 I CA -0.532 60.818 61.300 0.084 0.000 1.154 256 I CB 1.923 40.062 38.000 0.232 0.000 1.315 256 I HN 0.626 nan 8.210 nan 0.000 0.448 257 V N 6.896 126.744 119.914 -0.110 0.000 2.394 257 V HA 0.337 4.457 4.120 -0.000 0.000 0.282 257 V C -0.644 175.386 176.094 -0.107 0.000 1.031 257 V CA -0.623 61.557 62.300 -0.200 0.000 0.881 257 V CB 1.381 32.947 31.823 -0.428 0.000 0.982 257 V HN 0.448 nan 8.190 nan 0.000 0.451 258 F N 6.203 125.936 119.950 -0.361 0.000 2.477 258 F HA 0.659 5.186 4.527 -0.000 0.000 0.335 258 F C -0.357 175.338 175.800 -0.175 0.000 1.130 258 F CA -0.790 57.059 58.000 -0.251 0.000 0.948 258 F CB 1.225 40.018 39.000 -0.345 0.000 1.154 258 F HN 0.363 nan 8.300 nan 0.000 0.439 259 I N 5.822 125.925 120.570 -0.778 0.000 2.412 259 I HA 0.155 4.325 4.170 -0.000 0.000 0.279 259 I C -0.326 175.284 176.117 -0.845 0.000 1.063 259 I CA -0.601 60.341 61.300 -0.597 0.000 1.193 259 I CB 0.492 38.294 38.000 -0.329 0.000 1.370 259 I HN 0.543 nan 8.210 nan 0.000 0.479 260 D N 4.738 124.703 120.400 -0.725 0.000 2.368 260 D HA -0.014 4.626 4.640 -0.000 0.000 0.240 260 D C 0.457 176.640 176.300 -0.195 0.000 1.169 260 D CA 0.549 54.340 54.000 -0.349 0.000 0.906 260 D CB 0.643 41.539 40.800 0.159 0.000 1.187 260 D HN 0.480 nan 8.370 nan 0.000 0.435 261 E N 0.464 120.602 120.200 -0.104 0.000 2.165 261 E HA -0.269 4.081 4.350 -0.000 0.000 0.203 261 E C 0.965 177.479 176.600 -0.144 0.000 1.335 261 E CA 0.021 56.372 56.400 -0.082 0.000 0.708 261 E CB -1.130 28.558 29.700 -0.021 0.000 1.105 261 E HN 0.487 nan 8.360 nan 0.000 0.346 262 I N 0.556 120.998 120.570 -0.214 0.000 2.567 262 I HA -0.248 3.922 4.170 -0.000 0.000 0.257 262 I C 2.064 178.070 176.117 -0.186 0.000 1.184 262 I CA 1.793 62.941 61.300 -0.255 0.000 1.451 262 I CB -0.083 37.700 38.000 -0.362 0.000 1.089 262 I HN 0.346 nan 8.210 nan 0.000 0.441 263 D N 1.353 121.669 120.400 -0.139 0.000 2.271 263 D HA -0.252 4.388 4.640 -0.000 0.000 0.207 263 D C 1.940 178.201 176.300 -0.065 0.000 0.983 263 D CA 1.244 55.189 54.000 -0.092 0.000 0.878 263 D CB -0.218 40.542 40.800 -0.066 0.000 0.920 263 D HN 0.487 nan 8.370 nan 0.000 0.479 264 A N 1.139 123.916 122.820 -0.071 0.000 1.972 264 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 264 A C 2.496 180.053 177.584 -0.045 0.000 1.169 264 A CA 2.010 54.020 52.037 -0.045 0.000 0.635 264 A CB -0.392 18.586 19.000 -0.038 0.000 0.810 264 A HN 0.364 nan 8.150 nan 0.000 0.446 265 V N -4.709 115.153 119.914 -0.087 0.000 3.556 265 V HA 0.465 4.585 4.120 -0.000 0.000 0.287 265 V C 1.363 177.428 176.094 -0.049 0.000 1.422 265 V CA 0.669 62.924 62.300 -0.076 0.000 1.038 265 V CB -0.057 31.671 31.823 -0.159 0.000 0.850 265 V HN 0.406 nan 8.190 nan 0.000 0.437 266 G N 1.061 109.826 108.800 -0.059 0.000 3.959 266 G HA2 0.323 4.283 3.960 -0.000 0.000 0.298 266 G HA3 0.323 4.283 3.960 -0.000 0.000 0.298 266 G C 0.646 175.559 174.900 0.022 0.000 1.211 266 G CA -0.520 44.563 45.100 -0.029 0.000 1.001 266 G HN 0.407 nan 8.290 nan 0.000 0.561 267 R N 0.152 120.699 120.500 0.077 0.000 3.074 267 R HA 0.176 4.516 4.340 -0.000 0.000 0.193 267 R C 1.186 177.630 176.300 0.240 0.000 0.992 267 R CA -0.181 55.983 56.100 0.106 0.000 1.177 267 R CB -0.391 29.955 30.300 0.076 0.000 0.860 267 R HN 0.588 nan 8.270 nan 0.000 0.490 280 R N 1.369 121.851 120.500 -0.030 0.000 2.070 280 R HA -0.127 4.213 4.340 -0.000 0.000 0.233 280 R C 2.032 178.307 176.300 -0.041 0.000 1.137 280 R CA 2.049 58.134 56.100 -0.025 0.000 0.945 280 R CB -0.233 30.038 30.300 -0.050 0.000 0.845 280 R HN 0.375 nan 8.270 nan 0.000 0.430 281 E N 1.099 121.251 120.200 -0.080 0.000 2.095 281 E HA -0.358 3.992 4.350 -0.000 0.000 0.212 281 E C 1.737 178.320 176.600 -0.028 0.000 1.044 281 E CA 2.248 58.602 56.400 -0.076 0.000 0.857 281 E CB -0.637 29.013 29.700 -0.084 0.000 0.764 281 E HN 0.661 nan 8.360 nan 0.000 0.462 282 Q N 0.633 120.420 119.800 -0.023 0.000 2.083 282 Q HA -0.025 4.315 4.340 -0.000 0.000 0.198 282 Q C 2.336 178.342 176.000 0.010 0.000 0.969 282 Q CA 1.777 57.575 55.803 -0.009 0.000 0.838 282 Q CB -0.694 28.035 28.738 -0.015 0.000 0.900 282 Q HN 0.187 nan 8.270 nan 0.000 0.436 283 T N 1.656 116.227 114.554 0.028 0.000 2.635 283 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 283 T C 1.697 176.425 174.700 0.046 0.000 1.040 283 T CA 1.522 63.664 62.100 0.071 0.000 1.156 283 T CB -0.374 68.566 68.868 0.119 0.000 0.863 283 T HN 0.252 nan 8.240 nan 0.000 0.430 284 L N 1.691 122.930 121.223 0.026 0.000 1.961 284 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 284 L C 2.177 179.057 176.870 0.017 0.000 1.072 284 L CA 1.785 56.638 54.840 0.022 0.000 0.749 284 L CB -0.728 41.355 42.059 0.040 0.000 0.889 284 L HN 0.104 nan 8.230 nan 0.000 0.432 285 N N -0.385 118.324 118.700 0.015 0.000 2.132 285 N HA -0.288 4.452 4.740 -0.000 0.000 0.191 285 N C 1.812 177.313 175.510 -0.014 0.000 1.015 285 N CA 1.605 54.658 53.050 0.005 0.000 0.864 285 N CB -0.473 38.015 38.487 0.002 0.000 1.006 285 N HN 0.482 nan 8.380 nan 0.000 0.430 286 Q N 1.008 120.799 119.800 -0.014 0.000 2.030 286 Q HA -0.045 4.295 4.340 -0.000 0.000 0.204 286 Q C 2.100 178.050 176.000 -0.082 0.000 0.986 286 Q CA 1.156 56.938 55.803 -0.035 0.000 0.843 286 Q CB -0.675 28.059 28.738 -0.007 0.000 0.904 286 Q HN 0.496 nan 8.270 nan 0.000 0.420 287 L N -0.263 120.924 121.223 -0.061 0.000 1.971 287 L HA -0.249 4.091 4.340 -0.000 0.000 0.215 287 L C 2.205 179.010 176.870 -0.107 0.000 1.072 287 L CA 1.862 56.642 54.840 -0.100 0.000 0.758 287 L CB -0.440 41.616 42.059 -0.005 0.000 0.889 287 L HN 0.409 nan 8.230 nan 0.000 0.433 288 L N -0.997 120.207 121.223 -0.031 0.000 2.081 288 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 288 L C 2.516 179.353 176.870 -0.056 0.000 1.080 288 L CA 1.099 55.931 54.840 -0.014 0.000 0.754 288 L CB -0.812 41.251 42.059 0.006 0.000 0.893 288 L HN 0.199 nan 8.230 nan 0.000 0.433 289 V N -0.278 119.589 119.914 -0.079 0.000 2.261 289 V HA -0.222 3.897 4.120 -0.000 0.000 0.246 289 V C 2.601 178.619 176.094 -0.127 0.000 1.047 289 V CA 1.717 63.966 62.300 -0.086 0.000 1.015 289 V CB -0.386 31.393 31.823 -0.073 0.000 0.642 289 V HN 0.448 nan 8.190 nan 0.000 0.446 290 E N -0.546 119.502 120.200 -0.253 0.000 2.077 290 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 290 E C 2.262 178.768 176.600 -0.155 0.000 0.989 290 E CA 1.268 57.418 56.400 -0.416 0.000 0.800 290 E CB -0.386 28.591 29.700 -1.205 0.000 0.746 290 E HN 0.455 nan 8.360 nan 0.000 0.452 291 M N 1.054 120.590 119.600 -0.107 0.000 2.065 291 M HA -0.169 4.310 4.480 -0.000 0.000 0.259 291 M C 1.586 177.835 176.300 -0.086 0.000 1.069 291 M CA 1.427 56.801 55.300 0.125 0.000 1.110 291 M CB -0.962 31.662 32.600 0.040 0.000 1.328 291 M HN -0.049 nan 8.290 nan 0.000 0.405 292 D N -0.072 120.271 120.400 -0.095 0.000 2.309 292 D HA -0.047 4.593 4.640 -0.000 0.000 0.212 292 D C 1.920 178.152 176.300 -0.113 0.000 0.968 292 D CA 1.156 55.084 54.000 -0.121 0.000 0.882 292 D CB -0.406 40.348 40.800 -0.078 0.000 0.918 292 D HN 0.497 nan 8.370 nan 0.000 0.503 293 G N -0.431 108.338 108.800 -0.050 0.000 2.683 293 G HA2 0.089 4.049 3.960 -0.000 0.000 0.213 293 G HA3 0.089 4.049 3.960 -0.000 0.000 0.213 293 G C 0.394 175.353 174.900 0.099 0.000 1.142 293 G CA -0.185 44.922 45.100 0.011 0.000 0.793 293 G HN 0.293 nan 8.290 nan 0.000 0.534 294 F N 0.102 120.081 119.950 0.048 0.000 2.470 294 F HA 0.676 5.203 4.527 -0.000 0.000 0.329 294 F C -0.961 174.874 175.800 0.058 0.000 1.072 294 F CA -2.449 55.600 58.000 0.082 0.000 0.989 294 F CB 1.479 40.579 39.000 0.166 0.000 1.193 294 F HN -0.147 nan 8.300 nan 0.000 0.481 295 D N 2.020 122.532 120.400 0.188 0.000 2.313 295 D HA 0.112 4.752 4.640 -0.000 0.000 0.239 295 D C 1.025 177.444 176.300 0.198 0.000 1.142 295 D CA -0.028 54.013 54.000 0.068 0.000 0.847 295 D CB 1.667 42.523 40.800 0.094 0.000 1.082 295 D HN 0.703 nan 8.370 nan 0.000 0.480 296 S N 3.916 119.647 115.700 0.052 0.000 2.419 296 S HA -0.180 4.290 4.470 -0.000 0.000 0.235 296 S C 1.430 176.229 174.600 0.332 0.000 1.019 296 S CA 1.167 59.504 58.200 0.229 0.000 0.982 296 S CB -0.127 63.109 63.200 0.060 0.000 0.789 296 S HN 0.546 nan 8.310 nan 0.000 0.490 297 K N 0.309 120.845 120.400 0.227 0.000 2.362 297 K HA -0.022 4.298 4.320 -0.000 0.000 0.200 297 K C 1.769 178.463 176.600 0.156 0.000 1.046 297 K CA 1.047 57.475 56.287 0.235 0.000 0.952 297 K CB -0.079 32.511 32.500 0.150 0.000 0.753 297 K HN 0.291 nan 8.250 nan 0.000 0.466 298 E N 0.363 120.651 120.200 0.146 0.000 2.482 298 E HA -0.040 4.310 4.350 -0.000 0.000 0.196 298 E C 0.648 177.242 176.600 -0.009 0.000 1.047 298 E CA 0.577 57.021 56.400 0.074 0.000 0.869 298 E CB 0.023 29.788 29.700 0.110 0.000 0.836 298 E HN 0.390 nan 8.360 nan 0.000 0.520 299 G N 0.494 109.279 108.800 -0.025 0.000 2.171 299 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.238 299 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.238 299 G C 0.028 174.891 174.900 -0.061 0.000 1.039 299 G CA 0.198 45.130 45.100 -0.279 0.000 0.759 299 G HN 0.235 nan 8.290 nan 0.000 0.501 300 I N 1.026 121.657 120.570 0.103 0.000 2.315 300 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 300 I C 0.332 176.522 176.117 0.123 0.000 1.006 300 I CA -0.762 60.532 61.300 -0.009 0.000 1.265 300 I CB 1.204 39.032 38.000 -0.287 0.000 1.387 300 I HN -0.052 nan 8.210 nan 0.000 0.475 301 I N 7.204 127.805 120.570 0.052 0.000 2.418 301 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 301 I C -0.419 175.711 176.117 0.021 0.000 1.008 301 I CA -0.625 60.743 61.300 0.115 0.000 1.104 301 I CB 2.198 40.298 38.000 0.167 0.000 1.264 301 I HN 0.162 nan 8.210 nan 0.000 0.438 302 V N 7.446 127.375 119.914 0.024 0.000 2.370 302 V HA 0.443 4.563 4.120 -0.000 0.000 0.279 302 V C 0.321 176.518 176.094 0.171 0.000 1.029 302 V CA -0.416 61.896 62.300 0.019 0.000 0.870 302 V CB 1.415 33.232 31.823 -0.009 0.000 0.984 302 V HN 0.627 nan 8.190 nan 0.000 0.451 303 M N 3.934 123.676 119.600 0.237 0.000 2.578 303 M HA 0.858 5.338 4.480 -0.000 0.000 0.321 303 M C -0.244 176.159 176.300 0.172 0.000 1.182 303 M CA -0.485 55.009 55.300 0.323 0.000 0.965 303 M CB 2.282 35.125 32.600 0.406 0.000 1.694 303 M HN 0.689 nan 8.290 nan 0.000 0.461 304 A N 1.435 124.308 122.820 0.088 0.000 2.515 304 A HA 0.959 5.279 4.320 -0.000 0.000 0.298 304 A C -1.612 175.858 177.584 -0.190 0.000 1.059 304 A CA -0.675 51.200 52.037 -0.272 0.000 0.698 304 A CB 1.639 20.343 19.000 -0.495 0.000 1.289 304 A HN 0.899 nan 8.150 nan 0.000 0.404 305 A N 0.459 123.112 122.820 -0.279 0.000 2.386 305 A HA 0.957 5.277 4.320 -0.000 0.000 0.311 305 A C -0.314 177.209 177.584 -0.103 0.000 1.068 305 A CA -0.139 51.852 52.037 -0.077 0.000 0.743 305 A CB 1.713 20.766 19.000 0.089 0.000 1.258 305 A HN 1.843 nan 8.150 nan 0.000 0.429 306 T N 0.093 114.617 114.554 -0.049 0.000 2.840 306 T HA 0.375 4.725 4.350 -0.000 0.000 0.317 306 T C -0.441 174.250 174.700 -0.015 0.000 1.401 306 T CA -0.095 61.976 62.100 -0.048 0.000 1.028 306 T CB 1.017 69.835 68.868 -0.083 0.000 1.317 306 T HN 0.854 nan 8.240 nan 0.000 0.495 307 N N 1.591 120.285 118.700 -0.010 0.000 2.187 307 N HA 0.147 4.887 4.740 -0.000 0.000 0.212 307 N C 0.319 175.822 175.510 -0.011 0.000 1.152 307 N CA -0.396 52.652 53.050 -0.003 0.000 0.872 307 N CB 0.563 39.053 38.487 0.005 0.000 1.025 307 N HN 0.238 nan 8.380 nan 0.000 0.514 308 R N 1.675 122.161 120.500 -0.023 0.000 2.738 308 R HA 0.340 4.680 4.340 -0.000 0.000 0.280 308 R C -2.038 174.241 176.300 -0.035 0.000 1.456 308 R CA -1.607 54.478 56.100 -0.024 0.000 1.612 308 R CB 0.568 30.854 30.300 -0.024 0.000 1.286 308 R HN 0.023 nan 8.270 nan 0.000 0.660 309 P HA 0.005 nan 4.420 nan 0.000 0.241 309 P C -0.364 176.914 177.300 -0.037 0.000 1.191 309 P CA 0.614 63.689 63.100 -0.041 0.000 0.771 309 P CB 0.511 32.193 31.700 -0.031 0.000 0.929 310 D N -0.055 120.327 120.400 -0.029 0.000 2.269 310 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 310 D C 1.960 178.242 176.300 -0.031 0.000 0.963 310 D CA 0.408 54.392 54.000 -0.027 0.000 0.864 310 D CB -0.750 40.038 40.800 -0.020 0.000 0.936 310 D HN 0.250 nan 8.370 nan 0.000 0.505 311 I N 0.423 120.974 120.570 -0.031 0.000 2.928 311 I HA -0.049 4.121 4.170 -0.000 0.000 0.266 311 I C 0.357 176.451 176.117 -0.039 0.000 1.234 311 I CA 0.160 61.444 61.300 -0.027 0.000 1.483 311 I CB 0.215 38.202 38.000 -0.020 0.000 1.097 311 I HN -0.146 nan 8.210 nan 0.000 0.455 312 L N 1.584 122.775 121.223 -0.054 0.000 2.410 312 L HA 0.020 4.360 4.340 -0.000 0.000 0.273 312 L C 0.479 177.298 176.870 -0.086 0.000 1.152 312 L CA -0.102 54.696 54.840 -0.069 0.000 0.855 312 L CB -0.025 41.984 42.059 -0.083 0.000 1.129 312 L HN 0.048 nan 8.230 nan 0.000 0.463 313 D N 6.034 126.371 120.400 -0.105 0.000 2.434 313 D HA 0.008 4.647 4.640 -0.000 0.000 0.252 313 D C -1.403 174.837 176.300 -0.100 0.000 1.185 313 D CA -1.464 52.431 54.000 -0.174 0.000 0.886 313 D CB 1.448 42.119 40.800 -0.215 0.000 1.148 313 D HN 0.283 nan 8.370 nan 0.000 0.483 314 P HA -0.200 nan 4.420 nan 0.000 0.218 314 P C 1.019 178.303 177.300 -0.027 0.000 1.146 314 P CA 1.193 64.262 63.100 -0.053 0.000 0.820 314 P CB 0.049 31.715 31.700 -0.056 0.000 0.778 315 A N -0.269 122.530 122.820 -0.034 0.000 2.024 315 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 315 A C 2.322 179.925 177.584 0.032 0.000 1.164 315 A CA 1.131 53.165 52.037 -0.005 0.000 0.643 315 A CB -1.518 17.479 19.000 -0.006 0.000 0.806 315 A HN 0.180 nan 8.150 nan 0.000 0.451 316 L N -1.176 120.071 121.223 0.040 0.000 2.291 316 L HA -0.010 4.330 4.340 -0.000 0.000 0.214 316 L C 1.512 178.478 176.870 0.161 0.000 1.120 316 L CA 0.659 55.569 54.840 0.118 0.000 0.799 316 L CB -0.142 41.946 42.059 0.048 0.000 0.925 316 L HN 0.362 nan 8.230 nan 0.000 0.446 317 L N -0.838 120.433 121.223 0.080 0.000 2.700 317 L HA 0.140 4.480 4.340 -0.000 0.000 0.234 317 L C 0.550 177.449 176.870 0.049 0.000 1.156 317 L CA -0.294 54.593 54.840 0.077 0.000 0.946 317 L CB -0.123 41.957 42.059 0.035 0.000 1.216 317 L HN 0.062 nan 8.230 nan 0.000 0.493 318 R N 0.979 121.502 120.500 0.039 0.000 2.490 318 R HA 0.307 4.647 4.340 -0.000 0.000 0.278 318 R C -2.251 174.052 176.300 0.006 0.000 1.069 318 R CA -2.177 53.931 56.100 0.014 0.000 1.080 318 R CB -0.059 30.243 30.300 0.004 0.000 1.030 318 R HN -0.200 nan 8.270 nan 0.000 0.491 319 P HA -0.105 nan 4.420 nan 0.000 0.263 319 P C 0.784 178.059 177.300 -0.041 0.000 1.168 319 P CA 1.347 64.434 63.100 -0.022 0.000 0.759 319 P CB 0.386 32.072 31.700 -0.023 0.000 0.782 320 G N 2.031 110.792 108.800 -0.064 0.000 2.317 320 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.227 320 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.227 320 G C 0.778 175.601 174.900 -0.128 0.000 1.042 320 G CA 0.189 45.227 45.100 -0.103 0.000 0.623 320 G HN 0.549 nan 8.290 nan 0.000 0.509 321 R N -0.862 119.588 120.500 -0.084 0.000 1.734 321 R HA 0.676 5.016 4.340 -0.000 0.000 0.117 321 R C -0.019 176.180 176.300 -0.168 0.000 1.243 321 R CA -0.435 55.600 56.100 -0.108 0.000 1.776 321 R CB -0.248 30.077 30.300 0.041 0.000 1.324 321 R HN 0.068 nan 8.270 nan 0.000 0.640 322 F N 2.323 122.286 119.950 0.023 0.000 2.626 322 F HA 0.097 4.624 4.527 -0.000 0.000 0.353 322 F C 0.208 176.014 175.800 0.011 0.000 1.230 322 F CA -0.240 57.775 58.000 0.025 0.000 1.298 322 F CB 0.088 39.098 39.000 0.017 0.000 1.670 322 F HN 0.418 nan 8.300 nan 0.000 0.633 323 D N -0.494 119.964 120.400 0.097 0.000 2.368 323 D HA 0.047 4.687 4.640 -0.000 0.000 0.218 323 D C 0.257 176.590 176.300 0.055 0.000 1.112 323 D CA -0.088 53.949 54.000 0.060 0.000 0.834 323 D CB 0.167 40.976 40.800 0.015 0.000 0.953 323 D HN 0.248 nan 8.370 nan 0.000 0.505 324 K N 0.771 121.220 120.400 0.082 0.000 2.471 324 K HA 0.278 4.598 4.320 -0.000 0.000 0.252 324 K C -1.100 175.554 176.600 0.091 0.000 0.938 324 K CA -0.841 55.487 56.287 0.069 0.000 0.796 324 K CB 1.691 34.225 32.500 0.056 0.000 1.161 324 K HN 0.047 nan 8.250 nan 0.000 0.425 325 K N 4.911 125.350 120.400 0.065 0.000 2.270 325 K HA 0.438 4.758 4.320 -0.000 0.000 0.255 325 K C -1.106 175.525 176.600 0.052 0.000 0.936 325 K CA -0.685 55.639 56.287 0.062 0.000 0.809 325 K CB 1.289 33.814 32.500 0.041 0.000 1.131 325 K HN 0.429 nan 8.250 nan 0.000 0.427 326 I N 3.490 124.096 120.570 0.060 0.000 2.362 326 I HA 0.176 4.345 4.170 -0.000 0.000 0.289 326 I C -0.597 175.546 176.117 0.044 0.000 0.994 326 I CA -1.256 60.074 61.300 0.050 0.000 1.158 326 I CB 2.104 40.142 38.000 0.063 0.000 1.315 326 I HN 0.399 nan 8.210 nan 0.000 0.451 327 V N 7.451 127.382 119.914 0.029 0.000 2.488 327 V HA 0.182 4.302 4.120 -0.000 0.000 0.277 327 V C 0.110 176.221 176.094 0.028 0.000 1.046 327 V CA -0.416 61.899 62.300 0.025 0.000 0.986 327 V CB 1.518 33.348 31.823 0.013 0.000 0.989 327 V HN 0.382 nan 8.190 nan 0.000 0.475 328 V N 5.030 124.965 119.914 0.035 0.000 2.275 328 V HA 0.320 4.440 4.120 -0.000 0.000 0.272 328 V C -0.136 175.978 176.094 0.034 0.000 1.028 328 V CA -0.644 61.679 62.300 0.038 0.000 0.810 328 V CB 1.160 33.014 31.823 0.053 0.000 1.043 328 V HN 0.822 nan 8.190 nan 0.000 0.453 329 D N 6.299 126.716 120.400 0.028 0.000 2.329 329 D HA 0.343 4.983 4.640 -0.000 0.000 0.246 329 D C -2.084 174.236 176.300 0.034 0.000 1.111 329 D CA -1.125 52.892 54.000 0.027 0.000 0.941 329 D CB 1.388 42.201 40.800 0.022 0.000 1.169 329 D HN 0.285 nan 8.370 nan 0.000 0.441 330 P HA 0.185 nan 4.420 nan 0.000 0.271 330 P C -2.553 174.775 177.300 0.046 0.000 1.216 330 P CA -1.039 62.087 63.100 0.045 0.000 0.776 330 P CB -0.116 31.610 31.700 0.043 0.000 0.881 331 P HA 0.131 nan 4.420 nan 0.000 0.278 331 P C -0.385 176.943 177.300 0.047 0.000 1.238 331 P CA -0.110 63.019 63.100 0.048 0.000 0.794 331 P CB 0.658 32.391 31.700 0.056 0.000 0.955 332 D N 1.590 122.010 120.400 0.034 0.000 2.398 332 D HA 0.019 4.659 4.640 -0.000 0.000 0.264 332 D C 1.577 177.890 176.300 0.022 0.000 1.263 332 D CA -0.477 53.540 54.000 0.029 0.000 1.037 332 D CB -0.083 40.729 40.800 0.021 0.000 1.101 332 D HN 0.114 nan 8.370 nan 0.000 0.551 333 M N -0.588 119.020 119.600 0.013 0.000 2.065 333 M HA -0.118 4.362 4.480 -0.000 0.000 0.259 333 M C 1.948 178.246 176.300 -0.004 0.000 1.071 333 M CA 1.592 56.893 55.300 0.002 0.000 1.109 333 M CB -0.731 31.867 32.600 -0.004 0.000 1.313 333 M HN 0.482 nan 8.290 nan 0.000 0.408 334 L N -0.564 120.658 121.223 -0.003 0.000 2.083 334 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 334 L C 2.551 179.421 176.870 -0.001 0.000 1.083 334 L CA 1.180 56.016 54.840 -0.006 0.000 0.752 334 L CB -1.290 40.765 42.059 -0.006 0.000 0.899 334 L HN 0.454 nan 8.230 nan 0.000 0.433 335 G N -0.025 108.780 108.800 0.008 0.000 2.446 335 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.217 335 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.217 335 G C 1.682 176.597 174.900 0.024 0.000 1.168 335 G CA 0.445 45.555 45.100 0.017 0.000 0.771 335 G HN 0.288 nan 8.290 nan 0.000 0.551 336 R N 0.332 120.847 120.500 0.025 0.000 2.091 336 R HA -0.069 4.271 4.340 -0.000 0.000 0.238 336 R C 2.513 178.817 176.300 0.006 0.000 1.136 336 R CA 1.370 57.486 56.100 0.027 0.000 0.959 336 R CB -0.367 29.941 30.300 0.013 0.000 0.856 336 R HN 0.348 nan 8.270 nan 0.000 0.437 337 K N 1.058 121.451 120.400 -0.012 0.000 2.057 337 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 337 K C 1.847 178.437 176.600 -0.017 0.000 1.049 337 K CA 1.252 57.522 56.287 -0.028 0.000 0.931 337 K CB 0.154 32.635 32.500 -0.033 0.000 0.714 337 K HN -0.080 nan 8.250 nan 0.000 0.440 338 K N 0.832 121.229 120.400 -0.006 0.000 2.097 338 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 338 K C 2.102 178.703 176.600 0.000 0.000 1.049 338 K CA 1.082 57.365 56.287 -0.007 0.000 0.933 338 K CB -0.321 32.177 32.500 -0.004 0.000 0.717 338 K HN 0.293 nan 8.250 nan 0.000 0.442 339 I N 0.821 121.409 120.570 0.029 0.000 2.179 339 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 339 I C 2.215 178.397 176.117 0.109 0.000 1.088 339 I CA 1.064 62.409 61.300 0.075 0.000 1.357 339 I CB -0.309 37.768 38.000 0.129 0.000 1.051 339 I HN 0.001 nan 8.210 nan 0.000 0.409 340 L N 0.333 121.602 121.223 0.076 0.000 2.131 340 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 340 L C 2.583 179.476 176.870 0.037 0.000 1.092 340 L CA 1.308 56.189 54.840 0.068 0.000 0.759 340 L CB -0.533 41.511 42.059 -0.025 0.000 0.903 340 L HN 0.297 nan 8.230 nan 0.000 0.435 341 E N 0.675 120.874 120.200 -0.002 0.000 2.077 341 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 341 E C 2.304 178.892 176.600 -0.021 0.000 0.989 341 E CA 1.260 57.650 56.400 -0.016 0.000 0.800 341 E CB -0.017 29.668 29.700 -0.025 0.000 0.746 341 E HN 0.476 nan 8.360 nan 0.000 0.452 342 I N 0.574 121.109 120.570 -0.058 0.000 2.179 342 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 342 I C 2.141 178.160 176.117 -0.164 0.000 1.088 342 I CA 1.083 62.290 61.300 -0.154 0.000 1.357 342 I CB -0.234 37.597 38.000 -0.282 0.000 1.051 342 I HN 0.214 nan 8.210 nan 0.000 0.409 343 H N -0.237 118.853 119.070 0.033 0.000 2.547 343 H HA 0.059 4.615 4.556 -0.000 0.000 0.266 343 H C 1.820 177.184 175.328 0.060 0.000 0.988 343 H CA 1.446 57.521 56.048 0.045 0.000 1.147 343 H CB -0.019 29.778 29.762 0.058 0.000 1.365 343 H HN 0.426 nan 8.280 nan 0.000 0.589 344 T N -2.998 111.637 114.554 0.134 0.000 3.054 344 T HA 0.140 4.490 4.350 -0.000 0.000 0.255 344 T C 1.834 176.575 174.700 0.067 0.000 1.035 344 T CA -0.391 61.780 62.100 0.119 0.000 0.941 344 T CB 0.437 69.371 68.868 0.111 0.000 1.026 344 T HN 0.106 nan 8.240 nan 0.000 0.533 345 R N 1.676 122.197 120.500 0.036 0.000 2.103 345 R HA 0.006 4.346 4.340 -0.000 0.000 0.242 345 R C 1.515 177.828 176.300 0.022 0.000 1.142 345 R CA 1.485 57.594 56.100 0.015 0.000 0.960 345 R CB -0.189 30.106 30.300 -0.009 0.000 0.858 345 R HN 0.363 nan 8.270 nan 0.000 0.439 346 N N 0.198 118.917 118.700 0.032 0.000 2.230 346 N HA 0.030 4.770 4.740 -0.000 0.000 0.202 346 N C -0.560 174.972 175.510 0.036 0.000 1.119 346 N CA 0.270 53.337 53.050 0.028 0.000 0.851 346 N CB 0.647 39.148 38.487 0.023 0.000 0.990 346 N HN 0.058 nan 8.380 nan 0.000 0.497 347 K N 1.528 121.959 120.400 0.052 0.000 2.098 347 K HA 0.378 4.698 4.320 -0.000 0.000 0.258 347 K C -2.379 174.254 176.600 0.054 0.000 0.973 347 K CA -1.510 54.812 56.287 0.057 0.000 0.898 347 K CB 1.181 33.733 32.500 0.087 0.000 1.057 347 K HN -0.065 nan 8.250 nan 0.000 0.447 348 P HA 0.292 nan 4.420 nan 0.000 0.283 348 P C -0.630 176.707 177.300 0.062 0.000 1.412 348 P CA -0.235 62.890 63.100 0.043 0.000 0.912 348 P CB 0.329 32.045 31.700 0.028 0.000 1.132 349 L N 2.234 123.501 121.223 0.073 0.000 2.375 349 L HA 0.699 5.039 4.340 -0.000 0.000 0.268 349 L C 0.988 177.899 176.870 0.069 0.000 1.058 349 L CA -1.186 53.715 54.840 0.101 0.000 0.803 349 L CB 1.232 43.357 42.059 0.109 0.000 1.212 349 L HN 0.285 nan 8.230 nan 0.000 0.451 350 A N 0.769 123.636 122.820 0.078 0.000 2.287 350 A HA 0.210 4.530 4.320 -0.000 0.000 0.273 350 A C 0.720 178.328 177.584 0.039 0.000 1.091 350 A CA -0.295 51.773 52.037 0.052 0.000 0.817 350 A CB 0.260 19.293 19.000 0.055 0.000 1.069 350 A HN 0.892 nan 8.150 nan 0.000 0.492 351 E N -0.226 119.989 120.200 0.025 0.000 2.516 351 E HA -0.121 4.229 4.350 -0.000 0.000 0.199 351 E C 0.178 176.784 176.600 0.010 0.000 1.069 351 E CA 0.832 57.240 56.400 0.014 0.000 0.876 351 E CB 0.122 29.828 29.700 0.010 0.000 0.843 351 E HN 0.766 nan 8.360 nan 0.000 0.530 352 D N -0.675 119.736 120.400 0.019 0.000 2.360 352 D HA -0.048 4.592 4.640 -0.000 0.000 0.210 352 D C 0.506 176.810 176.300 0.008 0.000 1.047 352 D CA -0.027 53.981 54.000 0.014 0.000 0.854 352 D CB 0.022 40.836 40.800 0.023 0.000 0.936 352 D HN -0.147 nan 8.370 nan 0.000 0.514 353 V N 1.788 121.708 119.914 0.009 0.000 2.403 353 V HA -0.002 4.118 4.120 -0.000 0.000 0.265 353 V C 0.238 176.275 176.094 -0.095 0.000 1.034 353 V CA -0.094 62.187 62.300 -0.031 0.000 1.036 353 V CB -0.625 31.183 31.823 -0.025 0.000 1.032 353 V HN 0.190 nan 8.190 nan 0.000 0.478 354 N N 4.764 123.401 118.700 -0.105 0.000 2.558 354 N HA 0.295 5.035 4.740 -0.000 0.000 0.233 354 N C 1.025 176.439 175.510 -0.160 0.000 1.038 354 N CA -0.488 52.500 53.050 -0.105 0.000 0.934 354 N CB 0.637 39.084 38.487 -0.067 0.000 1.175 354 N HN 0.656 nan 8.380 nan 0.000 0.512 355 L N 2.129 123.247 121.223 -0.175 0.000 2.093 355 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 355 L C 2.331 179.114 176.870 -0.146 0.000 1.085 355 L CA 1.183 55.898 54.840 -0.209 0.000 0.755 355 L CB -0.255 41.701 42.059 -0.173 0.000 0.904 355 L HN 0.695 nan 8.230 nan 0.000 0.435 356 E N 0.930 121.070 120.200 -0.101 0.000 2.038 356 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 356 E C 2.282 178.836 176.600 -0.077 0.000 1.000 356 E CA 1.524 57.880 56.400 -0.075 0.000 0.803 356 E CB -0.105 29.563 29.700 -0.053 0.000 0.750 356 E HN 0.401 nan 8.360 nan 0.000 0.448 357 I N 0.863 121.387 120.570 -0.076 0.000 2.151 357 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 357 I C 2.431 178.497 176.117 -0.086 0.000 1.080 357 I CA 1.267 62.527 61.300 -0.066 0.000 1.339 357 I CB -0.276 37.691 38.000 -0.055 0.000 1.039 357 I HN 0.287 nan 8.210 nan 0.000 0.409 358 I N 0.501 120.997 120.570 -0.122 0.000 2.226 358 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 358 I C 2.807 178.832 176.117 -0.154 0.000 1.100 358 I CA 1.314 62.526 61.300 -0.147 0.000 1.374 358 I CB -0.536 37.336 38.000 -0.214 0.000 1.057 358 I HN 0.212 nan 8.210 nan 0.000 0.413 359 A N 0.905 123.647 122.820 -0.130 0.000 1.917 359 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 359 A C 2.310 179.841 177.584 -0.089 0.000 1.182 359 A CA 1.840 53.814 52.037 -0.104 0.000 0.633 359 A CB -0.506 18.452 19.000 -0.070 0.000 0.819 359 A HN 0.350 nan 8.150 nan 0.000 0.448 360 K N -0.754 119.603 120.400 -0.073 0.000 2.147 360 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 360 K C 1.632 178.198 176.600 -0.056 0.000 1.049 360 K CA 1.157 57.415 56.287 -0.049 0.000 0.936 360 K CB -0.103 32.376 32.500 -0.036 0.000 0.722 360 K HN 0.385 nan 8.250 nan 0.000 0.446 361 R N 0.730 121.178 120.500 -0.087 0.000 2.335 361 R HA 0.016 4.356 4.340 -0.000 0.000 0.223 361 R C 0.442 176.650 176.300 -0.154 0.000 0.940 361 R CA 0.690 56.739 56.100 -0.084 0.000 1.086 361 R CB 0.238 30.496 30.300 -0.069 0.000 1.073 361 R HN 0.155 nan 8.270 nan 0.000 0.504 362 T N -0.905 113.519 114.554 -0.217 0.000 3.393 362 T HA 0.234 4.584 4.350 -0.000 0.000 0.255 362 T C -2.472 172.223 174.700 -0.008 0.000 1.008 362 T CA -1.751 60.103 62.100 -0.411 0.000 1.053 362 T CB 0.659 69.001 68.868 -0.876 0.000 1.120 362 T HN -0.055 nan 8.240 nan 0.000 0.538 363 P HA 0.309 nan 4.420 nan 0.000 0.268 363 P C 1.188 178.630 177.300 0.236 0.000 1.204 363 P CA 0.957 64.133 63.100 0.127 0.000 0.768 363 P CB 0.711 32.461 31.700 0.084 0.000 0.842 364 G N 2.144 111.059 108.800 0.193 0.000 2.241 364 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 364 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 364 G C 0.080 175.083 174.900 0.172 0.000 0.998 364 G CA -0.473 44.719 45.100 0.153 0.000 0.621 364 G HN 0.447 nan 8.290 nan 0.000 0.519 365 F N 1.188 121.151 119.950 0.021 0.000 2.506 365 F HA 0.438 4.965 4.527 -0.000 0.000 0.351 365 F C 1.278 177.094 175.800 0.025 0.000 1.136 365 F CA 0.226 58.240 58.000 0.023 0.000 1.298 365 F CB 1.091 40.107 39.000 0.027 0.000 1.145 365 F HN 0.316 nan 8.300 nan 0.000 0.593 366 V N 0.515 120.514 119.914 0.141 0.000 3.103 366 V HA 0.688 4.808 4.120 -0.000 0.000 0.318 366 V C 0.832 176.996 176.094 0.116 0.000 1.114 366 V CA -0.207 62.155 62.300 0.103 0.000 1.020 366 V CB 0.899 32.750 31.823 0.047 0.000 1.085 366 V HN 0.844 nan 8.190 nan 0.000 0.446 367 G N 0.662 109.523 108.800 0.103 0.000 2.681 367 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 367 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 367 G C 1.532 176.482 174.900 0.082 0.000 1.210 367 G CA 2.163 47.332 45.100 0.115 0.000 0.783 367 G HN 1.655 nan 8.290 nan 0.000 0.609 368 A N 0.750 123.601 122.820 0.052 0.000 1.948 368 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 368 A C 2.097 179.688 177.584 0.011 0.000 1.177 368 A CA 2.389 54.434 52.037 0.014 0.000 0.636 368 A CB -0.499 18.509 19.000 0.013 0.000 0.815 368 A HN 0.378 nan 8.150 nan 0.000 0.449 369 D N -0.180 120.244 120.400 0.039 0.000 2.183 369 D HA -0.057 4.583 4.640 -0.000 0.000 0.203 369 D C 1.895 178.329 176.300 0.223 0.000 0.969 369 D CA 0.856 54.895 54.000 0.065 0.000 0.842 369 D CB -0.298 40.450 40.800 -0.087 0.000 0.957 369 D HN 0.489 nan 8.370 nan 0.000 0.484 370 L N 0.599 121.951 121.223 0.214 0.000 2.109 370 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 370 L C 2.468 179.372 176.870 0.057 0.000 1.086 370 L CA 0.816 55.767 54.840 0.185 0.000 0.760 370 L CB -0.247 41.913 42.059 0.169 0.000 0.910 370 L HN -0.012 nan 8.230 nan 0.000 0.437 371 E N 0.826 120.966 120.200 -0.100 0.000 2.051 371 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 371 E C 1.836 178.366 176.600 -0.117 0.000 0.991 371 E CA 1.767 57.969 56.400 -0.330 0.000 0.799 371 E CB 0.030 29.436 29.700 -0.490 0.000 0.748 371 E HN 0.507 nan 8.360 nan 0.000 0.449 372 N N 0.192 118.867 118.700 -0.042 0.000 2.043 372 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 372 N C 1.896 177.425 175.510 0.032 0.000 1.037 372 N CA 1.145 54.193 53.050 -0.003 0.000 0.851 372 N CB -0.207 38.289 38.487 0.014 0.000 1.027 372 N HN 0.090 nan 8.380 nan 0.000 0.422 373 L N 1.074 122.356 121.223 0.097 0.000 1.997 373 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 373 L C 1.930 178.840 176.870 0.067 0.000 1.074 373 L CA 1.578 56.492 54.840 0.122 0.000 0.763 373 L CB -0.649 41.524 42.059 0.189 0.000 0.890 373 L HN 0.037 nan 8.230 nan 0.000 0.434 374 V N 0.187 120.165 119.914 0.107 0.000 2.343 374 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 374 V C 2.432 178.503 176.094 -0.037 0.000 1.051 374 V CA 2.030 64.392 62.300 0.105 0.000 1.036 374 V CB -0.902 31.029 31.823 0.180 0.000 0.654 374 V HN 0.548 nan 8.190 nan 0.000 0.451 375 N N -0.162 118.523 118.700 -0.025 0.000 2.120 375 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 375 N C 1.849 177.320 175.510 -0.066 0.000 1.024 375 N CA 1.099 54.124 53.050 -0.041 0.000 0.852 375 N CB -0.285 38.184 38.487 -0.031 0.000 1.003 375 N HN 0.448 nan 8.380 nan 0.000 0.424 376 E N 0.885 121.050 120.200 -0.058 0.000 2.204 376 E HA -0.032 4.318 4.350 -0.000 0.000 0.195 376 E C 1.730 178.253 176.600 -0.128 0.000 0.990 376 E CA 0.382 56.743 56.400 -0.065 0.000 0.821 376 E CB -0.092 29.592 29.700 -0.026 0.000 0.750 376 E HN 0.319 nan 8.360 nan 0.000 0.477 377 A N 1.105 123.789 122.820 -0.228 0.000 1.929 377 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 377 A C 2.376 179.779 177.584 -0.300 0.000 1.176 377 A CA 1.624 53.407 52.037 -0.422 0.000 0.628 377 A CB -0.354 18.049 19.000 -0.995 0.000 0.816 377 A HN 0.255 nan 8.150 nan 0.000 0.444 378 A N -0.315 122.381 122.820 -0.207 0.000 1.898 378 A HA 0.034 4.353 4.320 -0.000 0.000 0.216 378 A C 2.153 179.683 177.584 -0.090 0.000 1.181 378 A CA 1.261 53.224 52.037 -0.125 0.000 0.620 378 A CB -0.569 18.387 19.000 -0.074 0.000 0.819 378 A HN 0.443 nan 8.150 nan 0.000 0.442 379 L N -0.445 120.730 121.223 -0.080 0.000 2.042 379 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 379 L C 2.615 179.451 176.870 -0.058 0.000 1.076 379 L CA 1.336 56.142 54.840 -0.057 0.000 0.749 379 L CB -0.472 41.558 42.059 -0.047 0.000 0.893 379 L HN 0.427 nan 8.230 nan 0.000 0.432 380 L N -0.847 120.330 121.223 -0.076 0.000 2.017 380 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 380 L C 2.851 179.686 176.870 -0.058 0.000 1.073 380 L CA 1.349 56.150 54.840 -0.066 0.000 0.745 380 L CB -0.770 41.239 42.059 -0.082 0.000 0.894 380 L HN 0.269 nan 8.230 nan 0.000 0.432 381 A N 0.040 122.815 122.820 -0.074 0.000 1.877 381 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 381 A C 2.549 180.111 177.584 -0.037 0.000 1.186 381 A CA 1.780 53.784 52.037 -0.054 0.000 0.620 381 A CB -0.798 18.164 19.000 -0.063 0.000 0.822 381 A HN 0.408 nan 8.150 nan 0.000 0.443 382 A N -0.358 122.439 122.820 -0.038 0.000 1.892 382 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 382 A C 2.201 179.772 177.584 -0.022 0.000 1.188 382 A CA 2.161 54.182 52.037 -0.026 0.000 0.631 382 A CB -0.521 18.464 19.000 -0.026 0.000 0.822 382 A HN 0.505 nan 8.150 nan 0.000 0.447 383 R N -0.088 120.396 120.500 -0.025 0.000 2.117 383 R HA -0.136 4.204 4.340 -0.000 0.000 0.243 383 R C 1.359 177.649 176.300 -0.016 0.000 1.143 383 R CA 1.839 57.927 56.100 -0.020 0.000 0.968 383 R CB -0.201 30.086 30.300 -0.022 0.000 0.863 383 R HN 0.669 nan 8.270 nan 0.000 0.444 384 E N -1.280 118.909 120.200 -0.018 0.000 2.419 384 E HA 0.126 4.476 4.350 -0.000 0.000 0.190 384 E C 0.172 176.765 176.600 -0.011 0.000 1.040 384 E CA 0.310 56.702 56.400 -0.013 0.000 0.900 384 E CB 0.720 30.412 29.700 -0.014 0.000 1.054 384 E HN 0.554 nan 8.360 nan 0.000 0.462 385 G N 2.422 111.215 108.800 -0.012 0.000 2.249 385 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.273 385 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.273 385 G C 0.080 174.976 174.900 -0.008 0.000 1.036 385 G CA 0.311 45.406 45.100 -0.009 0.000 0.824 385 G HN 0.176 nan 8.290 nan 0.000 0.504 386 R N -0.534 119.960 120.500 -0.010 0.000 2.540 386 R HA 0.430 4.770 4.340 -0.000 0.000 0.287 386 R C 1.142 177.439 176.300 -0.007 0.000 0.980 386 R CA -0.205 55.890 56.100 -0.007 0.000 0.966 386 R CB 0.731 31.026 30.300 -0.008 0.000 1.106 386 R HN 0.267 nan 8.270 nan 0.000 0.480 387 D N 1.221 121.620 120.400 -0.001 0.000 2.162 387 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 387 D C -0.360 175.943 176.300 0.006 0.000 0.964 387 D CA 1.041 55.043 54.000 0.002 0.000 0.847 387 D CB 0.115 40.917 40.800 0.005 0.000 0.988 387 D HN 0.213 nan 8.370 nan 0.000 0.480 388 K N 0.163 120.569 120.400 0.010 0.000 2.118 388 K HA 0.582 4.902 4.320 -0.000 0.000 0.254 388 K C -0.329 176.281 176.600 0.016 0.000 0.961 388 K CA -0.587 55.712 56.287 0.021 0.000 0.876 388 K CB 2.109 34.626 32.500 0.029 0.000 1.077 388 K HN -0.057 nan 8.250 nan 0.000 0.440 389 I N 2.288 122.878 120.570 0.033 0.000 2.325 389 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 389 I C 0.335 176.510 176.117 0.098 0.000 1.019 389 I CA -0.423 60.884 61.300 0.012 0.000 1.302 389 I CB 1.186 39.170 38.000 -0.027 0.000 1.401 389 I HN 0.756 nan 8.210 nan 0.000 0.485 390 T N 2.173 116.766 114.554 0.066 0.000 2.927 390 T HA 0.254 4.604 4.350 -0.000 0.000 0.281 390 T C 0.849 175.670 174.700 0.202 0.000 0.998 390 T CA -0.809 61.357 62.100 0.110 0.000 1.019 390 T CB 1.565 70.466 68.868 0.056 0.000 1.061 390 T HN 0.554 nan 8.240 nan 0.000 0.518 391 M N 1.125 120.834 119.600 0.182 0.000 2.106 391 M HA -0.025 4.455 4.480 -0.000 0.000 0.259 391 M C 2.048 178.447 176.300 0.166 0.000 1.068 391 M CA 1.893 57.309 55.300 0.194 0.000 1.100 391 M CB -0.915 31.735 32.600 0.084 0.000 1.351 391 M HN 0.770 nan 8.290 nan 0.000 0.404 392 K N -0.177 120.279 120.400 0.094 0.000 2.147 392 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 392 K C 1.591 178.219 176.600 0.046 0.000 1.049 392 K CA 1.459 57.782 56.287 0.060 0.000 0.936 392 K CB -0.332 32.188 32.500 0.034 0.000 0.722 392 K HN 0.440 nan 8.250 nan 0.000 0.446 393 D N 0.333 120.747 120.400 0.023 0.000 2.097 393 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 393 D C 1.790 178.033 176.300 -0.096 0.000 0.989 393 D CA 1.284 55.236 54.000 -0.080 0.000 0.827 393 D CB -0.323 40.365 40.800 -0.187 0.000 0.966 393 D HN 0.115 nan 8.370 nan 0.000 0.456 394 F N 1.500 121.446 119.950 -0.007 0.000 2.102 394 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 394 F C 2.550 178.338 175.800 -0.020 0.000 1.105 394 F CA 1.061 59.052 58.000 -0.015 0.000 1.239 394 F CB -0.282 38.705 39.000 -0.022 0.000 0.991 394 F HN -0.075 nan 8.300 nan 0.000 0.474 395 E N 0.163 120.468 120.200 0.177 0.000 2.033 395 E HA -0.266 4.084 4.350 -0.000 0.000 0.199 395 E C 2.101 178.735 176.600 0.057 0.000 1.011 395 E CA 1.765 58.218 56.400 0.087 0.000 0.815 395 E CB -0.303 29.435 29.700 0.063 0.000 0.755 395 E HN 0.467 nan 8.360 nan 0.000 0.451 396 E N -0.142 120.081 120.200 0.039 0.000 2.204 396 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 396 E C 1.926 178.537 176.600 0.018 0.000 0.990 396 E CA 0.668 57.080 56.400 0.020 0.000 0.821 396 E CB -0.032 29.670 29.700 0.003 0.000 0.750 396 E HN 0.242 nan 8.360 nan 0.000 0.477 397 A N 1.207 124.035 122.820 0.013 0.000 1.897 397 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 397 A C 2.108 179.730 177.584 0.063 0.000 1.181 397 A CA 0.546 52.591 52.037 0.012 0.000 0.620 397 A CB -0.383 18.597 19.000 -0.034 0.000 0.821 397 A HN 0.125 nan 8.150 nan 0.000 0.443 398 I N 0.716 121.331 120.570 0.075 0.000 2.145 398 I HA -0.304 3.866 4.170 -0.000 0.000 0.244 398 I C 1.270 177.464 176.117 0.128 0.000 1.075 398 I CA 2.015 63.372 61.300 0.095 0.000 1.332 398 I CB -0.706 37.313 38.000 0.031 0.000 1.033 398 I HN 0.335 nan 8.210 nan 0.000 0.410 399 D N -0.198 120.251 120.400 0.082 0.000 2.371 399 D HA -0.109 4.531 4.640 -0.000 0.000 0.221 399 D C 2.053 178.390 176.300 0.063 0.000 0.986 399 D CA 0.586 54.629 54.000 0.072 0.000 0.899 399 D CB -0.203 40.626 40.800 0.048 0.000 0.902 399 D HN 0.357 nan 8.370 nan 0.000 0.530 400 R N 0.175 120.713 120.500 0.063 0.000 2.087 400 R HA 0.057 4.397 4.340 -0.000 0.000 0.216 400 R C 1.903 178.237 176.300 0.056 0.000 1.114 400 R CA 0.304 56.431 56.100 0.046 0.000 1.002 400 R CB -0.021 30.295 30.300 0.028 0.000 0.903 400 R HN -0.089 nan 8.270 nan 0.000 0.445 401 V N 1.178 121.149 119.914 0.095 0.000 2.407 401 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 401 V C 2.214 178.347 176.094 0.064 0.000 1.055 401 V CA 1.669 64.028 62.300 0.099 0.000 1.049 401 V CB -0.269 31.680 31.823 0.211 0.000 0.662 401 V HN 0.315 nan 8.190 nan 0.000 0.455 402 I N -1.334 119.310 120.570 0.124 0.000 2.330 402 I HA 0.296 4.466 4.170 -0.000 0.000 0.229 402 I C 0.915 177.054 176.117 0.037 0.000 1.063 402 I CA 1.165 62.510 61.300 0.074 0.000 1.367 402 I CB 0.067 38.163 38.000 0.160 0.000 1.158 402 I HN 0.432 nan 8.210 nan 0.000 0.411 411 L N 1.649 122.886 121.223 0.024 0.000 2.417 411 L HA 0.548 4.888 4.340 -0.000 0.000 0.259 411 L C -0.723 176.163 176.870 0.027 0.000 1.023 411 L CA -0.283 54.578 54.840 0.035 0.000 0.901 411 L CB 0.573 42.653 42.059 0.035 0.000 1.227 411 L HN -0.051 nan 8.230 nan 0.000 0.454 412 I N 2.220 122.808 120.570 0.030 0.000 2.529 412 I HA 0.121 4.291 4.170 -0.000 0.000 0.284 412 I C 0.750 176.881 176.117 0.023 0.000 1.082 412 I CA -0.085 61.227 61.300 0.021 0.000 1.406 412 I CB 1.522 39.535 38.000 0.022 0.000 1.405 412 I HN 0.647 nan 8.210 nan 0.000 0.548 413 S N 8.093 123.802 115.700 0.015 0.000 2.505 413 S HA 0.181 4.651 4.470 -0.000 0.000 0.276 413 S C -1.306 173.307 174.600 0.021 0.000 1.274 413 S CA -1.309 56.900 58.200 0.016 0.000 1.053 413 S CB 0.956 64.159 63.200 0.006 0.000 0.919 413 S HN 0.350 nan 8.310 nan 0.000 0.490 414 P HA -0.289 nan 4.420 nan 0.000 0.225 414 P C 1.398 178.725 177.300 0.046 0.000 1.154 414 P CA 2.418 65.542 63.100 0.039 0.000 0.933 414 P CB -0.119 31.604 31.700 0.038 0.000 0.790 415 A N -0.713 122.127 122.820 0.033 0.000 1.873 415 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 415 A C 2.307 179.891 177.584 -0.001 0.000 1.193 415 A CA 2.451 54.501 52.037 0.023 0.000 0.629 415 A CB -1.510 17.489 19.000 -0.002 0.000 0.826 415 A HN 0.201 nan 8.150 nan 0.000 0.447 416 E N -0.481 119.712 120.200 -0.012 0.000 2.058 416 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 416 E C 2.110 178.713 176.600 0.005 0.000 0.997 416 E CA 1.644 58.028 56.400 -0.027 0.000 0.801 416 E CB -0.104 29.584 29.700 -0.020 0.000 0.746 416 E HN 0.602 nan 8.360 nan 0.000 0.450 417 K N 0.089 120.507 120.400 0.030 0.000 2.044 417 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 417 K C 2.227 178.882 176.600 0.091 0.000 1.049 417 K CA 1.240 57.557 56.287 0.051 0.000 0.927 417 K CB -0.089 32.441 32.500 0.050 0.000 0.713 417 K HN 0.036 nan 8.250 nan 0.000 0.443 418 R N 0.615 121.190 120.500 0.126 0.000 2.112 418 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 418 R C 2.325 178.833 176.300 0.348 0.000 1.137 418 R CA 1.678 57.932 56.100 0.257 0.000 0.944 418 R CB -0.696 29.786 30.300 0.303 0.000 0.857 418 R HN 0.309 nan 8.270 nan 0.000 0.435 419 I N 0.407 121.069 120.570 0.154 0.000 2.202 419 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 419 I C 2.370 178.598 176.117 0.185 0.000 1.091 419 I CA 1.148 62.502 61.300 0.090 0.000 1.368 419 I CB -0.296 37.578 38.000 -0.210 0.000 1.058 419 I HN 0.093 nan 8.210 nan 0.000 0.410 420 I N 0.991 121.619 120.570 0.097 0.000 2.208 420 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 420 I C 2.806 179.016 176.117 0.155 0.000 1.097 420 I CA 1.437 62.788 61.300 0.085 0.000 1.363 420 I CB -0.530 37.488 38.000 0.031 0.000 1.051 420 I HN 0.182 nan 8.210 nan 0.000 0.413 421 A N 0.123 123.029 122.820 0.143 0.000 1.877 421 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 421 A C 2.204 179.826 177.584 0.062 0.000 1.186 421 A CA 1.578 53.661 52.037 0.078 0.000 0.620 421 A CB -1.092 17.922 19.000 0.022 0.000 0.822 421 A HN 0.411 nan 8.150 nan 0.000 0.443 422 Y N -1.115 119.284 120.300 0.165 0.000 2.224 422 Y HA -0.222 4.328 4.550 -0.000 0.000 0.289 422 Y C 2.436 178.414 175.900 0.130 0.000 1.146 422 Y CA 1.966 60.161 58.100 0.158 0.000 1.182 422 Y CB -0.485 38.129 38.460 0.257 0.000 0.983 422 Y HN 0.669 nan 8.280 nan 0.000 0.524 423 H N -0.200 118.985 119.070 0.192 0.000 2.357 423 H HA -0.119 4.437 4.556 -0.000 0.000 0.301 423 H C 1.969 177.281 175.328 -0.026 0.000 1.082 423 H CA 1.851 57.930 56.048 0.052 0.000 1.342 423 H CB 0.273 30.068 29.762 0.054 0.000 1.389 423 H HN 0.113 nan 8.280 nan 0.000 0.511 424 E N 0.197 120.534 120.200 0.229 0.000 2.112 424 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 424 E C 2.387 179.049 176.600 0.104 0.000 0.979 424 E CA 0.773 57.300 56.400 0.213 0.000 0.814 424 E CB -0.339 29.479 29.700 0.196 0.000 0.762 424 E HN 0.604 nan 8.360 nan 0.000 0.460 425 A N 1.403 124.250 122.820 0.044 0.000 1.902 425 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 425 A C 2.456 180.040 177.584 0.001 0.000 1.181 425 A CA 1.896 53.933 52.037 -0.001 0.000 0.623 425 A CB -1.171 17.786 19.000 -0.073 0.000 0.818 425 A HN 0.320 nan 8.150 nan 0.000 0.443 426 G N -0.701 108.085 108.800 -0.022 0.000 2.553 426 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.218 426 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.218 426 G C 1.496 176.357 174.900 -0.064 0.000 1.195 426 G CA 1.308 46.364 45.100 -0.074 0.000 0.779 426 G HN 0.635 nan 8.290 nan 0.000 0.577 427 H N 0.922 119.968 119.070 -0.040 0.000 2.321 427 H HA -0.111 4.444 4.556 -0.000 0.000 0.295 427 H C 2.958 178.276 175.328 -0.016 0.000 1.102 427 H CA 1.599 57.631 56.048 -0.027 0.000 1.266 427 H CB -0.744 29.014 29.762 -0.007 0.000 1.363 427 H HN 0.397 nan 8.280 nan 0.000 0.492 428 A N 0.567 123.455 122.820 0.113 0.000 1.877 428 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 428 A C 2.933 180.511 177.584 -0.010 0.000 1.186 428 A CA 1.714 53.777 52.037 0.044 0.000 0.620 428 A CB -0.875 18.142 19.000 0.027 0.000 0.822 428 A HN 0.210 nan 8.150 nan 0.000 0.443 429 V N -0.322 119.576 119.914 -0.026 0.000 2.233 429 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 429 V C 2.579 178.622 176.094 -0.085 0.000 1.050 429 V CA 2.101 64.350 62.300 -0.084 0.000 1.010 429 V CB -1.016 30.773 31.823 -0.057 0.000 0.637 429 V HN 0.357 nan 8.190 nan 0.000 0.444 430 V N 0.091 119.991 119.914 -0.024 0.000 2.282 430 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 430 V C 2.593 178.682 176.094 -0.007 0.000 1.057 430 V CA 2.526 64.825 62.300 -0.001 0.000 1.032 430 V CB -0.826 31.017 31.823 0.033 0.000 0.645 430 V HN 0.574 nan 8.190 nan 0.000 0.447 431 S N -0.458 115.245 115.700 0.005 0.000 2.399 431 S HA -0.192 4.278 4.470 -0.000 0.000 0.231 431 S C 1.990 176.570 174.600 -0.034 0.000 1.022 431 S CA 1.915 60.114 58.200 -0.002 0.000 0.983 431 S CB -0.362 62.843 63.200 0.008 0.000 0.803 431 S HN 0.743 nan 8.310 nan 0.000 0.480 432 T N 1.318 115.834 114.554 -0.064 0.000 2.942 432 T HA 0.062 4.412 4.350 -0.000 0.000 0.265 432 T C 1.847 176.483 174.700 -0.106 0.000 1.062 432 T CA 0.711 62.756 62.100 -0.092 0.000 1.139 432 T CB -0.099 68.696 68.868 -0.122 0.000 0.883 432 T HN 0.229 nan 8.240 nan 0.000 0.468 433 V N 0.736 120.576 119.914 -0.123 0.000 2.535 433 V HA 0.094 4.214 4.120 -0.000 0.000 0.246 433 V C 1.315 177.395 176.094 -0.023 0.000 1.045 433 V CA 0.345 62.585 62.300 -0.100 0.000 1.058 433 V CB -0.219 31.545 31.823 -0.099 0.000 0.689 433 V HN 0.220 nan 8.190 nan 0.000 0.461 434 V N 2.677 122.583 119.914 -0.013 0.000 2.485 434 V HA 0.065 4.185 4.120 -0.000 0.000 0.287 434 V C -0.773 175.321 176.094 0.001 0.000 1.022 434 V CA -0.652 61.651 62.300 0.006 0.000 1.067 434 V CB 1.260 33.091 31.823 0.014 0.000 0.967 434 V HN 0.338 nan 8.190 nan 0.000 0.479 435 P HA -0.142 nan 4.420 nan 0.000 0.214 435 P C 0.811 178.112 177.300 0.002 0.000 1.169 435 P CA 1.365 64.468 63.100 0.004 0.000 0.908 435 P CB 0.087 31.793 31.700 0.010 0.000 0.791 436 N N -0.367 118.338 118.700 0.007 0.000 2.389 436 N HA 0.108 4.848 4.740 -0.000 0.000 0.237 436 N C 0.675 176.189 175.510 0.007 0.000 1.148 436 N CA 0.176 53.231 53.050 0.008 0.000 0.854 436 N CB -0.107 38.388 38.487 0.014 0.000 1.115 436 N HN 0.089 nan 8.380 nan 0.000 0.492 437 G N 0.212 109.012 108.800 0.000 0.000 2.503 437 G HA2 0.112 4.072 3.960 -0.000 0.000 0.257 437 G HA3 0.112 4.072 3.960 -0.000 0.000 0.257 437 G C 0.154 175.048 174.900 -0.009 0.000 1.214 437 G CA -0.359 44.740 45.100 -0.002 0.000 0.839 437 G HN 0.091 nan 8.290 nan 0.000 0.559 438 E N 2.023 122.221 120.200 -0.003 0.000 2.217 438 E HA 0.164 4.514 4.350 -0.000 0.000 0.279 438 E C -1.970 174.603 176.600 -0.046 0.000 1.068 438 E CA -1.507 54.891 56.400 -0.003 0.000 0.882 438 E CB 0.715 30.432 29.700 0.029 0.000 1.039 438 E HN 0.212 nan 8.360 nan 0.000 0.418 439 P HA -0.123 nan 4.420 nan 0.000 0.263 439 P C -0.308 176.814 177.300 -0.297 0.000 1.162 439 P CA 0.288 63.264 63.100 -0.205 0.000 0.758 439 P CB 0.399 31.935 31.700 -0.273 0.000 0.773 440 V N 4.674 124.456 119.914 -0.219 0.000 2.407 440 V HA 0.086 4.206 4.120 -0.000 0.000 0.278 440 V C 1.474 177.455 176.094 -0.187 0.000 1.037 440 V CA -0.080 62.143 62.300 -0.127 0.000 0.900 440 V CB 0.555 32.358 31.823 -0.033 0.000 0.983 440 V HN 0.678 nan 8.190 nan 0.000 0.459 441 H N 4.626 123.693 119.070 -0.004 0.000 2.486 441 H HA 0.320 4.876 4.556 -0.000 0.000 0.287 441 H C 0.955 176.282 175.328 -0.002 0.000 1.010 441 H CA 0.087 56.133 56.048 -0.004 0.000 1.324 441 H CB 0.977 30.737 29.762 -0.004 0.000 1.446 441 H HN 0.425 nan 8.280 nan 0.000 0.537 442 R N 0.293 120.879 120.500 0.143 0.000 2.664 442 R HA 0.379 4.719 4.340 -0.000 0.000 0.260 442 R C -1.886 174.453 176.300 0.065 0.000 1.062 442 R CA -0.423 55.724 56.100 0.078 0.000 0.902 442 R CB 1.932 32.271 30.300 0.066 0.000 1.258 442 R HN -0.042 nan 8.270 nan 0.000 0.465 443 I N 0.857 121.456 120.570 0.048 0.000 2.648 443 I HA 0.568 4.738 4.170 -0.000 0.000 0.304 443 I C -0.243 175.901 176.117 0.045 0.000 1.009 443 I CA -0.726 60.605 61.300 0.052 0.000 1.114 443 I CB 2.163 40.190 38.000 0.045 0.000 1.293 443 I HN 0.431 nan 8.210 nan 0.000 0.449 444 S N 2.967 118.698 115.700 0.053 0.000 2.537 444 S HA 0.514 4.984 4.470 -0.000 0.000 0.270 444 S C -0.267 174.364 174.600 0.051 0.000 1.142 444 S CA -0.323 57.904 58.200 0.044 0.000 0.870 444 S CB 1.576 64.798 63.200 0.038 0.000 1.112 444 S HN 0.481 nan 8.310 nan 0.000 0.466 445 I N 3.150 123.745 120.570 0.042 0.000 3.941 445 I HA 0.411 4.581 4.170 -0.000 0.000 0.321 445 I C 0.762 176.901 176.117 0.037 0.000 1.284 445 I CA -0.162 61.164 61.300 0.043 0.000 1.226 445 I CB -0.313 37.710 38.000 0.037 0.000 1.045 445 I HN 0.603 nan 8.210 nan 0.000 0.420 465 Y N 1.239 121.542 120.300 0.006 0.000 2.114 465 Y HA -0.055 4.495 4.550 -0.000 0.000 0.284 465 Y C 1.084 176.987 175.900 0.005 0.000 1.143 465 Y CA 1.053 59.156 58.100 0.005 0.000 1.135 465 Y CB 0.218 38.680 38.460 0.004 0.000 0.980 465 Y HN 0.320 nan 8.280 nan 0.000 0.499 466 L N -0.350 120.987 121.223 0.189 0.000 2.330 466 L HA 0.627 4.967 4.340 -0.000 0.000 0.271 466 L C -1.073 175.840 176.870 0.071 0.000 1.013 466 L CA -0.932 53.969 54.840 0.102 0.000 0.816 466 L CB 2.410 44.517 42.059 0.079 0.000 1.287 466 L HN -0.257 nan 8.230 nan 0.000 0.435 467 V N 1.291 121.235 119.914 0.050 0.000 2.851 467 V HA 0.491 4.611 4.120 -0.000 0.000 0.307 467 V C -0.366 175.747 176.094 0.032 0.000 1.129 467 V CA -0.295 62.028 62.300 0.039 0.000 0.932 467 V CB 2.589 34.431 31.823 0.033 0.000 1.024 467 V HN 0.903 nan 8.190 nan 0.000 0.426 468 S N 5.687 121.405 115.700 0.029 0.000 2.713 468 S HA 0.510 4.980 4.470 -0.000 0.000 0.283 468 S C 0.994 175.609 174.600 0.024 0.000 1.161 468 S CA -0.047 58.168 58.200 0.025 0.000 0.999 468 S CB 1.669 64.883 63.200 0.022 0.000 1.039 468 S HN 0.891 nan 8.310 nan 0.000 0.548 469 R N 0.826 121.340 120.500 0.023 0.000 2.083 469 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 469 R C 1.639 177.953 176.300 0.023 0.000 1.137 469 R CA 1.892 58.006 56.100 0.024 0.000 0.951 469 R CB -0.570 29.744 30.300 0.023 0.000 0.851 469 R HN 0.739 nan 8.270 nan 0.000 0.434 470 N N 0.816 119.529 118.700 0.022 0.000 2.120 470 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 470 N C 1.527 177.051 175.510 0.022 0.000 1.024 470 N CA 1.534 54.597 53.050 0.021 0.000 0.852 470 N CB -0.244 38.254 38.487 0.019 0.000 1.003 470 N HN 0.409 nan 8.380 nan 0.000 0.424 471 E N 0.772 120.985 120.200 0.022 0.000 2.070 471 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 471 E C 2.087 178.701 176.600 0.024 0.000 1.004 471 E CA 0.715 57.128 56.400 0.022 0.000 0.805 471 E CB -0.176 29.538 29.700 0.023 0.000 0.744 471 E HN 0.320 nan 8.360 nan 0.000 0.451 472 L N 0.637 121.875 121.223 0.025 0.000 2.093 472 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 472 L C 2.515 179.402 176.870 0.029 0.000 1.085 472 L CA 0.758 55.614 54.840 0.026 0.000 0.755 472 L CB -0.308 41.767 42.059 0.026 0.000 0.904 472 L HN 0.202 nan 8.230 nan 0.000 0.435 473 L N -0.528 120.712 121.223 0.029 0.000 2.046 473 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 473 L C 2.203 179.094 176.870 0.035 0.000 1.077 473 L CA 1.150 56.010 54.840 0.032 0.000 0.747 473 L CB -0.594 41.483 42.059 0.030 0.000 0.896 473 L HN 0.281 nan 8.230 nan 0.000 0.432 474 D N -0.052 120.367 120.400 0.031 0.000 2.144 474 D HA -0.196 4.444 4.640 -0.000 0.000 0.199 474 D C 2.088 178.409 176.300 0.034 0.000 0.984 474 D CA 1.062 55.080 54.000 0.031 0.000 0.834 474 D CB -0.043 40.771 40.800 0.024 0.000 0.955 474 D HN 0.222 nan 8.370 nan 0.000 0.465 475 K N 0.451 120.869 120.400 0.031 0.000 2.057 475 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 475 K C 2.254 178.878 176.600 0.040 0.000 1.049 475 K CA 0.642 56.947 56.287 0.030 0.000 0.931 475 K CB -0.212 32.302 32.500 0.024 0.000 0.714 475 K HN 0.071 nan 8.250 nan 0.000 0.440 476 L N 0.588 121.837 121.223 0.043 0.000 2.046 476 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 476 L C 2.343 179.257 176.870 0.073 0.000 1.077 476 L CA 1.663 56.535 54.840 0.053 0.000 0.747 476 L CB -0.355 41.733 42.059 0.049 0.000 0.896 476 L HN 0.288 nan 8.230 nan 0.000 0.432 477 T N -0.663 113.933 114.554 0.070 0.000 2.777 477 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 477 T C 1.933 176.690 174.700 0.094 0.000 1.040 477 T CA 1.153 63.301 62.100 0.081 0.000 1.141 477 T CB -0.281 68.624 68.868 0.062 0.000 0.868 477 T HN 0.465 nan 8.240 nan 0.000 0.444 478 A N 1.465 124.337 122.820 0.087 0.000 1.883 478 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 478 A C 2.322 180.034 177.584 0.213 0.000 1.186 478 A CA 1.293 53.401 52.037 0.120 0.000 0.624 478 A CB -1.024 18.022 19.000 0.077 0.000 0.822 478 A HN 0.463 nan 8.150 nan 0.000 0.444 479 L N -0.895 120.416 121.223 0.146 0.000 2.081 479 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 479 L C 2.030 179.053 176.870 0.256 0.000 1.080 479 L CA 1.222 56.165 54.840 0.173 0.000 0.754 479 L CB -0.347 41.766 42.059 0.090 0.000 0.893 479 L HN 0.399 nan 8.230 nan 0.000 0.433 480 L N -1.180 120.145 121.223 0.169 0.000 2.612 480 L HA 0.058 4.398 4.340 -0.000 0.000 0.230 480 L C 2.298 179.227 176.870 0.099 0.000 1.140 480 L CA 0.136 55.068 54.840 0.152 0.000 0.896 480 L CB -0.500 41.680 42.059 0.202 0.000 1.065 480 L HN 0.188 nan 8.230 nan 0.000 0.447 481 G N 0.446 109.265 108.800 0.031 0.000 2.433 481 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 481 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 481 G C 1.594 176.313 174.900 -0.303 0.000 1.186 481 G CA 0.743 45.792 45.100 -0.085 0.000 0.779 481 G HN 0.430 nan 8.290 nan 0.000 0.543 482 G N 0.816 109.110 108.800 -0.843 0.000 2.574 482 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.220 482 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.220 482 G C 1.880 176.497 174.900 -0.473 0.000 1.173 482 G CA 1.518 45.905 45.100 -1.189 0.000 0.772 482 G HN 0.526 nan 8.290 nan 0.000 0.585 483 R N 0.870 121.245 120.500 -0.209 0.000 2.092 483 R HA 0.198 4.537 4.340 -0.000 0.000 0.231 483 R C 2.826 179.234 176.300 0.180 0.000 1.119 483 R CA 1.679 57.832 56.100 0.087 0.000 0.970 483 R CB -0.695 29.689 30.300 0.140 0.000 0.864 483 R HN 0.267 nan 8.270 nan 0.000 0.440 484 A N 0.602 123.518 122.820 0.160 0.000 1.892 484 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 484 A C 2.413 180.004 177.584 0.011 0.000 1.188 484 A CA 2.012 54.063 52.037 0.024 0.000 0.631 484 A CB -1.178 17.788 19.000 -0.057 0.000 0.822 484 A HN 0.541 nan 8.150 nan 0.000 0.447 485 A N -0.592 122.239 122.820 0.019 0.000 1.898 485 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 485 A C 1.936 179.586 177.584 0.111 0.000 1.181 485 A CA 1.562 53.638 52.037 0.064 0.000 0.620 485 A CB -0.529 18.534 19.000 0.105 0.000 0.819 485 A HN 0.638 nan 8.150 nan 0.000 0.442 486 E N -0.690 119.619 120.200 0.182 0.000 2.058 486 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 486 E C 2.079 178.818 176.600 0.232 0.000 0.997 486 E CA 1.519 58.099 56.400 0.300 0.000 0.801 486 E CB -0.121 29.721 29.700 0.237 0.000 0.746 486 E HN 0.835 nan 8.360 nan 0.000 0.450 487 E N 0.492 120.779 120.200 0.145 0.000 2.047 487 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 487 E C 2.108 178.726 176.600 0.031 0.000 0.987 487 E CA 0.989 57.453 56.400 0.107 0.000 0.799 487 E CB 0.135 29.908 29.700 0.121 0.000 0.752 487 E HN -0.003 nan 8.360 nan 0.000 0.449 488 V N 0.233 120.135 119.914 -0.020 0.000 2.343 488 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 488 V C 2.295 178.307 176.094 -0.136 0.000 1.051 488 V CA 1.489 63.746 62.300 -0.071 0.000 1.036 488 V CB -0.052 31.726 31.823 -0.074 0.000 0.654 488 V HN 0.244 nan 8.190 nan 0.000 0.451 489 V N -1.461 118.315 119.914 -0.229 0.000 2.488 489 V HA -0.068 4.052 4.120 -0.000 0.000 0.246 489 V C 1.794 177.507 176.094 -0.636 0.000 1.046 489 V CA 1.867 63.841 62.300 -0.543 0.000 1.053 489 V CB -0.408 30.814 31.823 -1.002 0.000 0.679 489 V HN 0.526 nan 8.190 nan 0.000 0.458 490 F N -0.562 119.307 119.950 -0.135 0.000 2.724 490 F HA 0.457 4.984 4.527 -0.000 0.000 0.306 490 F C 1.986 177.755 175.800 -0.051 0.000 1.100 490 F CA 0.685 58.628 58.000 -0.095 0.000 1.255 490 F CB 0.357 39.308 39.000 -0.082 0.000 1.072 490 F HN 0.215 nan 8.300 nan 0.000 0.589 491 G N 0.135 108.996 108.800 0.102 0.000 2.382 491 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.259 491 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.259 491 G C 0.313 175.267 174.900 0.089 0.000 1.009 491 G CA 0.806 45.948 45.100 0.069 0.000 0.625 491 G HN 0.350 nan 8.290 nan 0.000 0.541 492 D N -0.327 120.146 120.400 0.121 0.000 2.340 492 D HA 0.641 5.281 4.640 -0.000 0.000 0.251 492 D C -0.115 176.238 176.300 0.088 0.000 1.080 492 D CA 0.061 54.110 54.000 0.081 0.000 0.971 492 D CB 1.766 42.593 40.800 0.046 0.000 1.137 492 D HN 0.391 nan 8.370 nan 0.000 0.475 493 V N 0.958 120.906 119.914 0.057 0.000 2.876 493 V HA 0.611 4.731 4.120 -0.000 0.000 0.312 493 V C -0.153 175.955 176.094 0.023 0.000 1.085 493 V CA -0.271 62.067 62.300 0.063 0.000 0.945 493 V CB 2.064 33.934 31.823 0.080 0.000 1.017 493 V HN 0.846 nan 8.190 nan 0.000 0.428 494 T N 1.130 115.695 114.554 0.018 0.000 2.919 494 T HA 0.379 4.729 4.350 -0.000 0.000 0.282 494 T C 1.146 175.847 174.700 0.002 0.000 1.020 494 T CA 0.146 62.240 62.100 -0.010 0.000 0.994 494 T CB 1.399 70.240 68.868 -0.045 0.000 1.180 494 T HN 1.036 nan 8.240 nan 0.000 0.566 495 S N -0.745 114.946 115.700 -0.014 0.000 2.547 495 S HA 0.086 4.556 4.470 -0.000 0.000 0.235 495 S C 2.248 176.840 174.600 -0.013 0.000 0.980 495 S CA 0.556 58.750 58.200 -0.010 0.000 0.941 495 S CB -1.262 61.928 63.200 -0.017 0.000 0.763 495 S HN 1.067 nan 8.310 nan 0.000 0.532 496 G N 1.921 110.700 108.800 -0.034 0.000 2.503 496 G HA2 -0.086 3.873 3.960 -0.000 0.000 0.221 496 G HA3 -0.086 3.873 3.960 -0.000 0.000 0.221 496 G C 1.365 176.249 174.900 -0.026 0.000 1.131 496 G CA 0.712 45.752 45.100 -0.100 0.000 0.756 496 G HN 0.840 nan 8.290 nan 0.000 0.572 497 A N 0.333 123.217 122.820 0.106 0.000 2.278 497 A HA 0.673 4.993 4.320 -0.000 0.000 0.212 497 A C 2.452 180.102 177.584 0.110 0.000 1.213 497 A CA 1.244 53.410 52.037 0.215 0.000 0.840 497 A CB -0.277 18.861 19.000 0.230 0.000 0.866 497 A HN 0.638 nan 8.150 nan 0.000 0.489 498 A N 2.213 125.067 122.820 0.057 0.000 1.892 498 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 498 A C 1.895 179.504 177.584 0.042 0.000 1.188 498 A CA 1.909 53.966 52.037 0.034 0.000 0.631 498 A CB -0.976 18.034 19.000 0.016 0.000 0.822 498 A HN 0.899 nan 8.150 nan 0.000 0.447 499 N N -1.251 117.481 118.700 0.053 0.000 2.331 499 N HA -0.142 4.598 4.740 -0.000 0.000 0.180 499 N C 0.719 176.270 175.510 0.067 0.000 1.019 499 N CA 1.083 54.162 53.050 0.050 0.000 0.881 499 N CB -0.348 38.165 38.487 0.044 0.000 0.972 499 N HN 0.299 nan 8.380 nan 0.000 0.435 500 D N 1.338 121.805 120.400 0.113 0.000 2.144 500 D HA -0.030 4.610 4.640 -0.000 0.000 0.200 500 D C 2.043 178.389 176.300 0.078 0.000 0.978 500 D CA 0.659 54.736 54.000 0.129 0.000 0.833 500 D CB -0.083 40.859 40.800 0.236 0.000 0.961 500 D HN 0.388 nan 8.370 nan 0.000 0.470 501 I N 0.852 121.455 120.570 0.056 0.000 2.202 501 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 501 I C 2.478 178.604 176.117 0.015 0.000 1.091 501 I CA 1.000 62.310 61.300 0.017 0.000 1.368 501 I CB -0.171 37.827 38.000 -0.004 0.000 1.058 501 I HN 0.000 nan 8.210 nan 0.000 0.410 502 E N 0.805 121.017 120.200 0.020 0.000 2.097 502 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 502 E C 2.430 179.041 176.600 0.018 0.000 1.000 502 E CA 1.233 57.643 56.400 0.016 0.000 0.804 502 E CB 0.050 29.760 29.700 0.016 0.000 0.740 502 E HN 0.194 nan 8.360 nan 0.000 0.454 503 R N 0.068 120.582 120.500 0.024 0.000 2.066 503 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 503 R C 2.165 178.479 176.300 0.023 0.000 1.131 503 R CA 1.223 57.336 56.100 0.022 0.000 0.955 503 R CB -0.680 29.633 30.300 0.022 0.000 0.851 503 R HN 0.223 nan 8.270 nan 0.000 0.432 504 A N -0.114 122.722 122.820 0.028 0.000 1.883 504 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 504 A C 2.249 179.845 177.584 0.020 0.000 1.186 504 A CA 2.280 54.333 52.037 0.027 0.000 0.624 504 A CB -0.941 18.076 19.000 0.029 0.000 0.822 504 A HN 0.398 nan 8.150 nan 0.000 0.444 505 T N -0.224 114.338 114.554 0.013 0.000 2.788 505 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 505 T C 1.755 176.465 174.700 0.017 0.000 1.044 505 T CA 1.584 63.691 62.100 0.011 0.000 1.139 505 T CB -0.241 68.631 68.868 0.005 0.000 0.867 505 T HN 0.649 nan 8.240 nan 0.000 0.454 506 E N 0.506 120.718 120.200 0.019 0.000 2.051 506 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 506 E C 2.189 178.804 176.600 0.024 0.000 0.991 506 E CA 0.946 57.360 56.400 0.022 0.000 0.799 506 E CB -0.245 29.467 29.700 0.019 0.000 0.748 506 E HN 0.460 nan 8.360 nan 0.000 0.449 507 I N 1.020 121.604 120.570 0.023 0.000 2.163 507 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 507 I C 2.556 178.689 176.117 0.027 0.000 1.085 507 I CA 1.038 62.352 61.300 0.024 0.000 1.347 507 I CB -0.318 37.697 38.000 0.024 0.000 1.044 507 I HN 0.102 nan 8.210 nan 0.000 0.408 508 A N 0.894 123.729 122.820 0.025 0.000 1.902 508 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 508 A C 2.358 179.957 177.584 0.025 0.000 1.181 508 A CA 1.494 53.545 52.037 0.023 0.000 0.623 508 A CB -0.610 18.401 19.000 0.018 0.000 0.818 508 A HN 0.339 nan 8.150 nan 0.000 0.443 509 R N -0.429 120.087 120.500 0.027 0.000 2.152 509 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 509 R C 2.002 178.332 176.300 0.049 0.000 1.117 509 R CA 1.240 57.361 56.100 0.035 0.000 0.981 509 R CB -0.437 29.888 30.300 0.042 0.000 0.870 509 R HN 0.646 nan 8.270 nan 0.000 0.451 510 N N 0.669 119.395 118.700 0.045 0.000 2.250 510 N HA -0.046 4.694 4.740 -0.000 0.000 0.181 510 N C 1.752 177.293 175.510 0.051 0.000 1.017 510 N CA 0.681 53.761 53.050 0.049 0.000 0.866 510 N CB 0.163 38.673 38.487 0.038 0.000 0.985 510 N HN 0.187 nan 8.380 nan 0.000 0.429 511 M N 0.199 119.826 119.600 0.044 0.000 2.159 511 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 511 M C 2.052 178.386 176.300 0.056 0.000 1.063 511 M CA 1.186 56.512 55.300 0.043 0.000 1.110 511 M CB 0.069 32.690 32.600 0.035 0.000 1.374 511 M HN -0.028 nan 8.290 nan 0.000 0.411 512 V N -1.350 118.599 119.914 0.059 0.000 2.599 512 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 512 V C 1.899 178.083 176.094 0.150 0.000 1.046 512 V CA 1.244 63.586 62.300 0.070 0.000 1.065 512 V CB -0.009 31.826 31.823 0.021 0.000 0.703 512 V HN 0.547 nan 8.190 nan 0.000 0.464 513 C N -1.042 118.350 119.300 0.152 0.000 2.735 513 C HA 0.175 4.635 4.460 -0.000 0.000 0.271 513 C C 2.342 177.434 174.990 0.170 0.000 1.281 513 C CA 0.002 59.169 59.018 0.249 0.000 1.719 513 C CB -0.319 27.545 27.740 0.205 0.000 2.024 513 C HN 0.581 nan 8.230 nan 0.000 0.566 514 Q N -0.328 119.534 119.800 0.104 0.000 2.471 514 Q HA 0.321 4.660 4.340 -0.000 0.000 0.259 514 Q C 1.391 177.413 176.000 0.037 0.000 0.850 514 Q CA 0.401 56.238 55.803 0.057 0.000 0.981 514 Q CB 0.308 29.077 28.738 0.051 0.000 1.180 514 Q HN 0.506 nan 8.270 nan 0.000 0.571 515 L N -0.051 121.199 121.223 0.046 0.000 2.667 515 L HA 0.372 4.712 4.340 -0.000 0.000 0.232 515 L C 0.641 177.534 176.870 0.037 0.000 1.138 515 L CA 0.086 54.947 54.840 0.035 0.000 0.921 515 L CB 0.263 42.342 42.059 0.035 0.000 1.180 515 L HN 0.297 nan 8.230 nan 0.000 0.487 516 G N 1.161 109.993 108.800 0.052 0.000 2.395 516 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.300 516 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.300 516 G C 0.529 175.462 174.900 0.055 0.000 0.998 516 G CA 0.517 45.653 45.100 0.060 0.000 1.046 516 G HN 0.445 nan 8.290 nan 0.000 0.513 517 M N 0.582 120.216 119.600 0.056 0.000 2.475 517 M HA 0.181 4.660 4.480 -0.000 0.000 0.283 517 M C 1.251 177.576 176.300 0.041 0.000 1.165 517 M CA 0.418 55.743 55.300 0.043 0.000 0.976 517 M CB 0.664 33.286 32.600 0.037 0.000 1.428 517 M HN 0.467 nan 8.290 nan 0.000 0.495 518 S N -0.712 115.019 115.700 0.051 0.000 2.508 518 S HA 0.255 4.725 4.470 -0.000 0.000 0.284 518 S C 0.815 175.435 174.600 0.034 0.000 1.192 518 S CA -0.583 57.639 58.200 0.036 0.000 1.070 518 S CB 1.910 65.126 63.200 0.027 0.000 1.004 518 S HN 0.376 nan 8.310 nan 0.000 0.493 519 E N 2.063 122.275 120.200 0.021 0.000 2.103 519 E HA -0.327 4.023 4.350 -0.000 0.000 0.229 519 E C 1.722 178.333 176.600 0.019 0.000 1.061 519 E CA 2.603 59.013 56.400 0.017 0.000 0.916 519 E CB -0.272 29.432 29.700 0.007 0.000 0.806 519 E HN 0.944 nan 8.360 nan 0.000 0.489 520 E N -0.456 119.748 120.200 0.006 0.000 2.051 520 E HA -0.054 4.296 4.350 -0.000 0.000 0.189 520 E C 1.994 178.603 176.600 0.015 0.000 0.979 520 E CA 0.990 57.388 56.400 -0.003 0.000 0.803 520 E CB -0.134 29.546 29.700 -0.034 0.000 0.761 520 E HN 0.365 nan 8.360 nan 0.000 0.451 521 L N 0.109 121.345 121.223 0.022 0.000 2.554 521 L HA 0.259 4.599 4.340 -0.000 0.000 0.226 521 L C 1.062 178.098 176.870 0.278 0.000 1.137 521 L CA 0.148 55.041 54.840 0.087 0.000 0.863 521 L CB -0.514 41.532 42.059 -0.021 0.000 0.985 521 L HN 0.379 nan 8.230 nan 0.000 0.451 522 G N 0.748 109.650 108.800 0.170 0.000 2.795 522 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.664 522 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.664 522 G C -2.548 172.424 174.900 0.120 0.000 1.381 522 G CA -0.635 44.547 45.100 0.136 0.000 0.853 522 G HN 0.032 nan 8.290 nan 0.000 0.545 523 P HA 0.434 nan 4.420 nan 0.000 0.230 523 P C -0.558 176.707 177.300 -0.058 0.000 1.791 523 P CA 0.171 63.276 63.100 0.009 0.000 1.020 523 P CB -0.140 31.561 31.700 0.000 0.000 1.977 524 L N 1.186 122.344 121.223 -0.110 0.000 2.371 524 L HA 0.671 5.011 4.340 -0.000 0.000 0.262 524 L C 0.079 176.644 176.870 -0.507 0.000 1.006 524 L CA -0.963 53.644 54.840 -0.389 0.000 0.818 524 L CB 2.107 43.751 42.059 -0.691 0.000 1.354 524 L HN 0.027 nan 8.230 nan 0.000 0.415 525 A N 1.503 124.015 122.820 -0.513 0.000 2.279 525 A HA 0.544 4.864 4.320 -0.000 0.000 0.306 525 A C -1.605 175.693 177.584 -0.477 0.000 1.300 525 A CA -0.215 51.614 52.037 -0.346 0.000 0.925 525 A CB -0.269 18.628 19.000 -0.171 0.000 1.152 525 A HN 0.618 nan 8.150 nan 0.000 0.544 526 W N 2.786 124.107 121.300 0.035 0.000 2.283 526 W HA 0.551 5.211 4.660 -0.000 0.000 0.317 526 W C 0.758 177.423 176.519 0.244 0.000 1.042 526 W CA 0.770 58.168 57.345 0.089 0.000 1.348 526 W CB 1.158 30.509 29.460 -0.182 0.000 1.216 526 W HN 1.380 nan 8.180 nan 0.000 0.404 527 G N 2.057 111.136 108.800 0.465 0.000 2.434 527 G HA2 0.112 4.072 3.960 -0.000 0.000 0.671 527 G HA3 0.112 4.072 3.960 -0.000 0.000 0.671 527 G C -0.317 174.669 174.900 0.144 0.000 1.280 527 G CA -0.800 44.489 45.100 0.314 0.000 0.975 527 G HN 0.436 nan 8.290 nan 0.000 0.510 543 R N 1.949 122.366 120.500 -0.137 0.000 2.412 543 R HA 0.426 4.766 4.340 -0.000 0.000 0.304 543 R C -0.296 175.801 176.300 -0.339 0.000 1.066 543 R CA 0.055 55.924 56.100 -0.385 0.000 0.923 543 R CB 0.356 30.364 30.300 -0.488 0.000 1.156 543 R HN 0.226 nan 8.270 nan 0.000 0.513 544 N N 3.254 121.807 118.700 -0.244 0.000 2.458 544 N HA 0.115 4.855 4.740 -0.000 0.000 0.274 544 N C -1.328 174.225 175.510 0.071 0.000 1.242 544 N CA -0.447 52.565 53.050 -0.063 0.000 0.904 544 N CB 0.063 38.570 38.487 0.033 0.000 1.206 544 N HN 0.477 nan 8.380 nan 0.000 0.510 545 Y N -2.666 117.707 120.300 0.122 0.000 2.669 545 Y HA 0.779 5.329 4.550 -0.000 0.000 0.335 545 Y C 0.099 176.043 175.900 0.073 0.000 1.116 545 Y CA -1.943 56.246 58.100 0.148 0.000 1.081 545 Y CB 0.168 38.784 38.460 0.259 0.000 1.297 545 Y HN 0.013 nan 8.280 nan 0.000 0.484 546 S N -0.421 115.483 115.700 0.341 0.000 2.614 546 S HA 0.163 4.633 4.470 -0.000 0.000 0.265 546 S C 0.848 175.556 174.600 0.179 0.000 1.303 546 S CA 0.135 58.443 58.200 0.180 0.000 1.000 546 S CB 1.453 64.719 63.200 0.111 0.000 0.935 546 S HN 0.864 nan 8.310 nan 0.000 0.551 547 E N 0.816 121.073 120.200 0.094 0.000 2.118 547 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 547 E C 1.821 178.437 176.600 0.027 0.000 0.992 547 E CA 1.994 58.433 56.400 0.065 0.000 0.804 547 E CB -0.427 29.294 29.700 0.034 0.000 0.741 547 E HN 0.865 nan 8.360 nan 0.000 0.458 548 E N -0.688 119.517 120.200 0.009 0.000 2.070 548 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 548 E C 1.931 178.471 176.600 -0.100 0.000 1.004 548 E CA 1.798 58.178 56.400 -0.034 0.000 0.805 548 E CB -0.002 29.683 29.700 -0.025 0.000 0.744 548 E HN 0.222 nan 8.360 nan 0.000 0.451 549 V N 0.813 120.641 119.914 -0.143 0.000 2.548 549 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 549 V C 2.324 178.187 176.094 -0.385 0.000 1.055 549 V CA 1.418 63.492 62.300 -0.377 0.000 1.065 549 V CB -0.515 30.938 31.823 -0.616 0.000 0.681 549 V HN 0.428 nan 8.190 nan 0.000 0.462 550 A N 0.858 123.601 122.820 -0.128 0.000 1.908 550 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 550 A C 2.573 180.112 177.584 -0.075 0.000 1.181 550 A CA 2.442 54.478 52.037 -0.000 0.000 0.627 550 A CB -0.723 18.403 19.000 0.211 0.000 0.818 550 A HN 0.673 nan 8.150 nan 0.000 0.445 551 S N -0.424 115.232 115.700 -0.073 0.000 2.414 551 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 551 S C 1.839 176.375 174.600 -0.107 0.000 1.022 551 S CA 1.175 59.334 58.200 -0.069 0.000 0.958 551 S CB -0.309 62.864 63.200 -0.045 0.000 0.797 551 S HN 0.582 nan 8.310 nan 0.000 0.493 552 K N 1.025 121.327 120.400 -0.164 0.000 2.097 552 K HA 0.063 4.383 4.320 -0.000 0.000 0.206 552 K C 2.080 178.559 176.600 -0.202 0.000 1.049 552 K CA 1.465 57.642 56.287 -0.183 0.000 0.933 552 K CB -0.495 31.863 32.500 -0.236 0.000 0.717 552 K HN 0.456 nan 8.250 nan 0.000 0.442 553 I N 1.882 122.287 120.570 -0.274 0.000 2.163 553 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 553 I C 1.753 177.797 176.117 -0.120 0.000 1.085 553 I CA 1.357 62.516 61.300 -0.235 0.000 1.347 553 I CB -0.422 37.405 38.000 -0.289 0.000 1.044 553 I HN 0.147 nan 8.210 nan 0.000 0.408 554 D N 0.593 120.939 120.400 -0.090 0.000 2.144 554 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 554 D C 2.045 178.318 176.300 -0.044 0.000 0.978 554 D CA 1.083 55.054 54.000 -0.048 0.000 0.833 554 D CB -0.241 40.542 40.800 -0.029 0.000 0.961 554 D HN 0.422 nan 8.370 nan 0.000 0.470 555 E N 0.436 120.603 120.200 -0.055 0.000 2.085 555 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 555 E C 1.992 178.569 176.600 -0.038 0.000 0.994 555 E CA 0.794 57.168 56.400 -0.043 0.000 0.801 555 E CB 0.199 29.869 29.700 -0.050 0.000 0.743 555 E HN 0.168 nan 8.360 nan 0.000 0.453 556 E N 0.148 120.317 120.200 -0.052 0.000 2.047 556 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 556 E C 2.297 178.883 176.600 -0.023 0.000 0.987 556 E CA 0.629 57.005 56.400 -0.040 0.000 0.799 556 E CB -0.244 29.421 29.700 -0.058 0.000 0.752 556 E HN 0.115 nan 8.360 nan 0.000 0.449 557 V N 1.718 121.616 119.914 -0.026 0.000 2.255 557 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 557 V C 2.587 178.678 176.094 -0.006 0.000 1.051 557 V CA 2.088 64.381 62.300 -0.012 0.000 1.018 557 V CB -0.472 31.343 31.823 -0.012 0.000 0.641 557 V HN 0.242 nan 8.190 nan 0.000 0.445 558 K N -0.039 120.354 120.400 -0.011 0.000 2.113 558 K HA -0.282 4.038 4.320 -0.000 0.000 0.208 558 K C 2.294 178.896 176.600 0.004 0.000 1.047 558 K CA 2.017 58.301 56.287 -0.006 0.000 0.928 558 K CB -0.171 32.323 32.500 -0.009 0.000 0.716 558 K HN 0.378 nan 8.250 nan 0.000 0.446 559 K N 0.464 120.864 120.400 0.001 0.000 2.025 559 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 559 K C 2.068 178.678 176.600 0.018 0.000 1.049 559 K CA 1.379 57.671 56.287 0.009 0.000 0.933 559 K CB -0.062 32.438 32.500 0.001 0.000 0.714 559 K HN 0.109 nan 8.250 nan 0.000 0.438 560 I N 0.437 121.016 120.570 0.015 0.000 2.113 560 I HA -0.293 3.876 4.170 -0.000 0.000 0.238 560 I C 2.183 178.321 176.117 0.035 0.000 1.070 560 I CA 1.044 62.358 61.300 0.023 0.000 1.332 560 I CB -0.205 37.807 38.000 0.020 0.000 1.044 560 I HN -0.034 nan 8.210 nan 0.000 0.402 561 V N 0.204 120.135 119.914 0.029 0.000 2.332 561 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 561 V C 2.473 178.605 176.094 0.063 0.000 1.055 561 V CA 2.478 64.799 62.300 0.035 0.000 1.038 561 V CB -1.067 30.759 31.823 0.005 0.000 0.651 561 V HN 0.483 nan 8.190 nan 0.000 0.450 562 T N 0.350 114.938 114.554 0.056 0.000 2.652 562 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 562 T C 1.877 176.649 174.700 0.120 0.000 1.039 562 T CA 1.799 63.957 62.100 0.096 0.000 1.153 562 T CB -0.421 68.486 68.868 0.065 0.000 0.863 562 T HN 0.447 nan 8.240 nan 0.000 0.428 563 N N 0.773 119.518 118.700 0.076 0.000 2.061 563 N HA -0.098 4.642 4.740 -0.000 0.000 0.193 563 N C 2.086 177.641 175.510 0.076 0.000 1.030 563 N CA 1.049 54.136 53.050 0.062 0.000 0.856 563 N CB -0.977 37.535 38.487 0.041 0.000 1.023 563 N HN 0.401 nan 8.380 nan 0.000 0.424 564 C N 0.056 119.409 119.300 0.088 0.000 2.425 564 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 564 C C 2.509 177.588 174.990 0.148 0.000 1.280 564 C CA -0.000 59.076 59.018 0.097 0.000 1.744 564 C CB -1.283 26.510 27.740 0.089 0.000 1.989 564 C HN 0.416 nan 8.230 nan 0.000 0.491 565 Y N 2.102 122.413 120.300 0.018 0.000 2.114 565 Y HA -0.140 4.410 4.550 -0.000 0.000 0.284 565 Y C 2.456 178.364 175.900 0.014 0.000 1.143 565 Y CA 1.713 59.823 58.100 0.016 0.000 1.135 565 Y CB -0.605 37.864 38.460 0.015 0.000 0.980 565 Y HN 0.288 nan 8.280 nan 0.000 0.499 566 E N 0.173 120.376 120.200 0.005 0.000 2.160 566 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 566 E C 2.374 178.926 176.600 -0.079 0.000 0.991 566 E CA 1.073 57.410 56.400 -0.106 0.000 0.810 566 E CB -0.372 29.312 29.700 -0.027 0.000 0.742 566 E HN 0.480 nan 8.360 nan 0.000 0.466 567 R N 0.460 120.950 120.500 -0.018 0.000 2.075 567 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 567 R C 2.207 178.501 176.300 -0.010 0.000 1.126 567 R CA 1.214 57.313 56.100 -0.003 0.000 0.963 567 R CB -0.108 30.207 30.300 0.025 0.000 0.858 567 R HN 0.115 nan 8.270 nan 0.000 0.435 568 A N 1.429 124.241 122.820 -0.012 0.000 1.877 568 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 568 A C 2.013 179.559 177.584 -0.064 0.000 1.186 568 A CA 1.574 53.603 52.037 -0.012 0.000 0.620 568 A CB -0.367 18.648 19.000 0.024 0.000 0.822 568 A HN 0.318 nan 8.150 nan 0.000 0.443 569 K N -0.513 119.788 120.400 -0.166 0.000 2.032 569 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 569 K C 2.032 178.578 176.600 -0.090 0.000 1.048 569 K CA 1.754 57.935 56.287 -0.177 0.000 0.927 569 K CB -0.239 32.083 32.500 -0.296 0.000 0.712 569 K HN 0.617 nan 8.250 nan 0.000 0.441 570 E N 0.710 120.866 120.200 -0.072 0.000 2.070 570 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 570 E C 2.009 178.601 176.600 -0.012 0.000 1.004 570 E CA 1.412 57.785 56.400 -0.044 0.000 0.805 570 E CB -0.145 29.535 29.700 -0.033 0.000 0.744 570 E HN 0.255 nan 8.360 nan 0.000 0.451 571 I N 0.712 121.302 120.570 0.032 0.000 2.179 571 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 571 I C 2.172 178.391 176.117 0.170 0.000 1.088 571 I CA 0.670 62.050 61.300 0.134 0.000 1.357 571 I CB -0.171 37.914 38.000 0.142 0.000 1.051 571 I HN 0.173 nan 8.210 nan 0.000 0.409 572 I N 0.593 121.214 120.570 0.084 0.000 2.127 572 I HA -0.313 3.857 4.170 -0.000 0.000 0.241 572 I C 2.652 178.798 176.117 0.049 0.000 1.075 572 I CA 1.786 63.132 61.300 0.076 0.000 1.334 572 I CB -1.187 36.827 38.000 0.023 0.000 1.040 572 I HN 0.283 nan 8.210 nan 0.000 0.405 573 R N 0.612 121.108 120.500 -0.006 0.000 2.096 573 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 573 R C 2.239 178.501 176.300 -0.064 0.000 1.127 573 R CA 1.411 57.489 56.100 -0.036 0.000 0.968 573 R CB -0.250 30.017 30.300 -0.055 0.000 0.861 573 R HN 0.290 nan 8.270 nan 0.000 0.440 574 K N -0.285 120.054 120.400 -0.101 0.000 2.217 574 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 574 K C 0.304 176.638 176.600 -0.443 0.000 1.051 574 K CA 1.247 57.368 56.287 -0.276 0.000 0.952 574 K CB 0.220 32.516 32.500 -0.339 0.000 0.736 574 K HN 0.172 nan 8.250 nan 0.000 0.453 575 Y N -0.398 119.895 120.300 -0.012 0.000 2.713 575 Y HA 0.253 4.803 4.550 -0.000 0.000 0.269 575 Y C 1.155 177.055 175.900 -0.000 0.000 1.106 575 Y CA -0.801 57.295 58.100 -0.006 0.000 1.174 575 Y CB 0.695 39.152 38.460 -0.005 0.000 1.186 575 Y HN -0.049 nan 8.280 nan 0.000 0.555 576 R N 1.311 121.860 120.500 0.081 0.000 2.083 576 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 576 R C 1.654 178.001 176.300 0.078 0.000 1.137 576 R CA 1.889 58.031 56.100 0.070 0.000 0.951 576 R CB -0.082 30.229 30.300 0.018 0.000 0.851 576 R HN 0.239 nan 8.270 nan 0.000 0.434 577 K N 0.051 120.487 120.400 0.060 0.000 2.020 577 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 577 K C 2.091 178.727 176.600 0.059 0.000 1.050 577 K CA 2.120 58.437 56.287 0.050 0.000 0.929 577 K CB -0.125 32.397 32.500 0.037 0.000 0.714 577 K HN 0.370 nan 8.250 nan 0.000 0.443 578 Q N 0.598 120.451 119.800 0.087 0.000 2.230 578 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 578 Q C 2.177 178.195 176.000 0.030 0.000 0.963 578 Q CA 0.907 56.746 55.803 0.060 0.000 0.866 578 Q CB -0.493 28.290 28.738 0.076 0.000 0.931 578 Q HN 0.239 nan 8.270 nan 0.000 0.452 579 L N 2.349 123.606 121.223 0.056 0.000 1.970 579 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 579 L C 1.605 178.452 176.870 -0.038 0.000 1.071 579 L CA 2.198 57.052 54.840 0.024 0.000 0.751 579 L CB -0.682 41.438 42.059 0.102 0.000 0.889 579 L HN 0.008 nan 8.230 nan 0.000 0.432 580 D N -0.529 119.893 120.400 0.037 0.000 2.133 580 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 580 D C 1.949 178.225 176.300 -0.039 0.000 0.997 580 D CA 1.257 55.272 54.000 0.025 0.000 0.840 580 D CB -0.345 40.506 40.800 0.085 0.000 0.947 580 D HN 0.375 nan 8.370 nan 0.000 0.452 581 N N 0.295 118.983 118.700 -0.019 0.000 2.084 581 N HA -0.068 4.672 4.740 -0.000 0.000 0.190 581 N C 2.034 177.515 175.510 -0.049 0.000 1.030 581 N CA 0.437 53.474 53.050 -0.023 0.000 0.849 581 N CB -0.338 38.146 38.487 -0.006 0.000 1.012 581 N HN 0.255 nan 8.380 nan 0.000 0.423 582 I N 0.127 120.658 120.570 -0.065 0.000 2.286 582 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 582 I C 1.863 177.911 176.117 -0.115 0.000 1.115 582 I CA 0.603 61.858 61.300 -0.076 0.000 1.392 582 I CB -0.032 37.925 38.000 -0.072 0.000 1.065 582 I HN -0.067 nan 8.210 nan 0.000 0.418 583 V N 0.368 120.157 119.914 -0.207 0.000 2.427 583 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 583 V C 2.376 178.385 176.094 -0.143 0.000 1.051 583 V CA 1.815 63.946 62.300 -0.283 0.000 1.048 583 V CB -0.604 30.818 31.823 -0.668 0.000 0.666 583 V HN 0.448 nan 8.190 nan 0.000 0.456 584 E N 0.159 120.302 120.200 -0.096 0.000 2.048 584 E HA -0.283 4.067 4.350 -0.000 0.000 0.202 584 E C 2.098 178.679 176.600 -0.032 0.000 1.021 584 E CA 2.312 58.688 56.400 -0.040 0.000 0.825 584 E CB -0.214 29.471 29.700 -0.024 0.000 0.756 584 E HN 0.601 nan 8.360 nan 0.000 0.454 585 I N 0.094 120.643 120.570 -0.036 0.000 2.202 585 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 585 I C 2.337 178.440 176.117 -0.023 0.000 1.091 585 I CA 0.347 61.633 61.300 -0.025 0.000 1.368 585 I CB -0.147 37.839 38.000 -0.024 0.000 1.058 585 I HN 0.197 nan 8.210 nan 0.000 0.410 586 L N 0.389 121.591 121.223 -0.034 0.000 2.042 586 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 586 L C 2.309 179.172 176.870 -0.012 0.000 1.076 586 L CA 1.875 56.701 54.840 -0.024 0.000 0.749 586 L CB -0.599 41.437 42.059 -0.039 0.000 0.893 586 L HN 0.181 nan 8.230 nan 0.000 0.432 587 L N -1.383 119.830 121.223 -0.015 0.000 2.141 587 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 587 L C 2.429 179.302 176.870 0.006 0.000 1.094 587 L CA 1.166 56.008 54.840 0.004 0.000 0.763 587 L CB -0.291 41.775 42.059 0.011 0.000 0.908 587 L HN 0.367 nan 8.230 nan 0.000 0.437 588 E N 0.055 120.255 120.200 -0.001 0.000 2.030 588 E HA -0.157 4.193 4.350 -0.000 0.000 0.189 588 E C 2.120 178.719 176.600 -0.002 0.000 0.974 588 E CA 0.825 57.223 56.400 -0.002 0.000 0.807 588 E CB 0.252 29.948 29.700 -0.006 0.000 0.771 588 E HN 0.241 nan 8.360 nan 0.000 0.451 589 K N -0.315 120.083 120.400 -0.003 0.000 2.243 589 K HA -0.020 4.300 4.320 -0.000 0.000 0.201 589 K C 0.636 177.239 176.600 0.005 0.000 1.051 589 K CA 1.011 57.298 56.287 -0.001 0.000 0.970 589 K CB 0.303 32.802 32.500 -0.003 0.000 0.755 589 K HN 0.105 nan 8.250 nan 0.000 0.465 590 E N -1.588 118.617 120.200 0.008 0.000 4.851 590 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 590 E C -0.262 176.349 176.600 0.018 0.000 0.953 590 E CA 1.366 57.776 56.400 0.016 0.000 2.275 590 E CB -0.701 29.011 29.700 0.020 0.000 1.723 590 E HN 0.205 nan 8.360 nan 0.000 0.514 591 T N -0.113 114.450 114.554 0.014 0.000 2.906 591 T HA 0.766 5.116 4.350 -0.000 0.000 0.295 591 T C -1.084 173.623 174.700 0.011 0.000 1.061 591 T CA -0.186 61.924 62.100 0.017 0.000 1.000 591 T CB 1.579 70.459 68.868 0.019 0.000 1.103 591 T HN 0.324 nan 8.240 nan 0.000 0.486 592 I N -0.299 120.279 120.570 0.014 0.000 2.918 592 I HA 0.667 4.836 4.170 -0.000 0.000 0.301 592 I C -1.068 175.057 176.117 0.013 0.000 1.312 592 I CA -0.897 60.408 61.300 0.008 0.000 1.007 592 I CB 2.099 40.099 38.000 -0.000 0.000 1.281 592 I HN 0.346 nan 8.210 nan 0.000 0.440 593 E N 3.106 123.311 120.200 0.008 0.000 2.349 593 E HA 0.288 4.638 4.350 -0.000 0.000 0.265 593 E C 0.636 177.236 176.600 0.000 0.000 1.064 593 E CA 0.295 56.701 56.400 0.011 0.000 0.886 593 E CB 1.724 31.428 29.700 0.007 0.000 1.036 593 E HN 0.872 nan 8.360 nan 0.000 0.413 594 G N 1.863 110.661 108.800 -0.003 0.000 2.434 594 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.214 594 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.214 594 G C 0.853 175.734 174.900 -0.032 0.000 1.202 594 G CA 0.331 45.415 45.100 -0.027 0.000 0.788 594 G HN 0.422 nan 8.290 nan 0.000 0.539 595 D N 0.157 120.539 120.400 -0.029 0.000 2.362 595 D HA -0.110 4.530 4.640 -0.000 0.000 0.215 595 D C 2.086 178.372 176.300 -0.024 0.000 0.978 595 D CA 1.120 55.103 54.000 -0.028 0.000 0.921 595 D CB 0.034 40.822 40.800 -0.020 0.000 0.895 595 D HN 0.681 nan 8.370 nan 0.000 0.494 596 E N -0.353 119.834 120.200 -0.020 0.000 2.099 596 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 596 E C 2.084 178.670 176.600 -0.024 0.000 0.962 596 E CA -0.211 56.178 56.400 -0.018 0.000 0.826 596 E CB -0.065 29.627 29.700 -0.013 0.000 0.788 596 E HN 0.069 nan 8.360 nan 0.000 0.461 597 L N 1.978 123.184 121.223 -0.027 0.000 1.971 597 L HA -0.224 4.116 4.340 -0.000 0.000 0.215 597 L C 2.349 179.190 176.870 -0.047 0.000 1.072 597 L CA 2.028 56.846 54.840 -0.036 0.000 0.758 597 L CB -0.525 41.512 42.059 -0.038 0.000 0.889 597 L HN 0.050 nan 8.230 nan 0.000 0.433 598 R N -0.732 119.737 120.500 -0.051 0.000 2.083 598 R HA -0.224 4.116 4.340 -0.000 0.000 0.237 598 R C 2.403 178.677 176.300 -0.042 0.000 1.137 598 R CA 1.788 57.854 56.100 -0.057 0.000 0.951 598 R CB -0.691 29.576 30.300 -0.055 0.000 0.851 598 R HN 0.457 nan 8.270 nan 0.000 0.434 599 R N 1.226 121.708 120.500 -0.030 0.000 2.159 599 R HA -0.239 4.101 4.340 -0.000 0.000 0.249 599 R C 2.162 178.453 176.300 -0.016 0.000 1.136 599 R CA 2.330 58.418 56.100 -0.020 0.000 0.951 599 R CB -0.559 29.732 30.300 -0.016 0.000 0.876 599 R HN 0.314 nan 8.270 nan 0.000 0.440 600 I N 0.656 121.215 120.570 -0.018 0.000 2.830 600 I HA -0.043 4.127 4.170 -0.000 0.000 0.263 600 I C 0.989 177.102 176.117 -0.006 0.000 1.230 600 I CA 1.081 62.375 61.300 -0.009 0.000 1.480 600 I CB 0.066 38.059 38.000 -0.010 0.000 1.095 600 I HN 0.229 nan 8.210 nan 0.000 0.455 601 L N 1.071 122.274 121.223 -0.034 0.000 2.777 601 L HA 0.208 4.548 4.340 -0.000 0.000 0.244 601 L C -0.221 176.645 176.870 -0.008 0.000 1.235 601 L CA 0.101 54.908 54.840 -0.056 0.000 1.062 601 L CB -1.165 40.800 42.059 -0.157 0.000 1.340 601 L HN 0.230 nan 8.230 nan 0.000 0.439 602 S N -0.230 115.481 115.700 0.018 0.000 2.563 602 S HA 0.722 5.192 4.470 -0.000 0.000 0.279 602 S C -0.345 174.273 174.600 0.031 0.000 1.155 602 S CA -0.324 57.897 58.200 0.035 0.000 0.928 602 S CB 2.269 65.479 63.200 0.018 0.000 1.107 602 S HN 0.361 nan 8.310 nan 0.000 0.462 603 E N 0.000 120.222 120.200 0.036 0.000 2.725 603 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 603 E CA 0.000 nan 56.400 nan 0.000 0.976 603 E CB 0.000 nan 29.700 nan 0.000 0.812 603 E HN 0.000 nan 8.360 nan 0.000 0.440