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 2zk5_1_A DATA FIRST_RESID 203 DATA SEQUENCE QLNPESADLR ALAKHLYDSY IKSFPLTKAK ARAILTGKTT DKSPFVIYDM DATA SEQUENCE NSLMMGEDKI KFKHITPLQE QSKEVAIRIF QGCQFRSVEA VQEITEYAKS DATA SEQUENCE IPGFVNLDLN DQVTLLKYGV HEIIYTMLAS LMNKDGVLIS EGQGFMTREF DATA SEQUENCE LKSLRKPFGD FMEPKFEFAV KFNALELDDS DLAIFIAVII LSGDRPGLLN DATA SEQUENCE VKPIEDIQDN LLQALELQLK LNHPESSQLF AKLLQKMTDL RQIVTEHVQL DATA SEQUENCE LQVIKKTETD MSLHPLLQEI YKDL 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 203 Q HA 0.000 nan 4.340 nan 0.000 0.214 203 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 203 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 203 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 204 L N 0.217 121.436 121.223 -0.006 0.000 2.410 204 L HA 0.986 5.325 4.340 -0.001 0.000 0.270 204 L C -0.050 176.818 176.870 -0.004 0.000 0.983 204 L CA 0.081 54.918 54.840 -0.006 0.000 0.822 204 L CB 0.475 42.532 42.059 -0.004 0.000 1.285 204 L HN 1.850 nan 8.230 nan 0.000 0.409 205 N N 1.640 120.337 118.700 -0.005 0.000 2.471 205 N HA 0.871 5.610 4.740 -0.001 0.000 0.288 205 N C -0.624 174.885 175.510 -0.002 0.000 1.220 205 N CA -0.575 52.473 53.050 -0.003 0.000 0.893 205 N CB 0.811 39.295 38.487 -0.004 0.000 1.256 205 N HN 0.894 nan 8.380 nan 0.000 0.534 206 P HA -0.232 nan 4.420 nan 0.000 0.216 206 P C 1.246 178.546 177.300 0.000 0.000 1.150 206 P CA 2.215 65.315 63.100 0.000 0.000 0.843 206 P CB -0.467 31.233 31.700 0.001 0.000 0.787 207 E N 0.434 120.633 120.200 -0.001 0.000 2.005 207 E HA -0.190 4.159 4.350 -0.001 0.000 0.198 207 E C 2.345 178.943 176.600 -0.003 0.000 1.010 207 E CA 2.147 58.546 56.400 -0.002 0.000 0.825 207 E CB -1.233 28.465 29.700 -0.004 0.000 0.769 207 E HN 0.496 nan 8.360 nan 0.000 0.456 208 S N 2.159 117.855 115.700 -0.006 0.000 2.359 208 S HA -0.179 4.290 4.470 -0.001 0.000 0.224 208 S C 2.447 177.046 174.600 -0.002 0.000 1.035 208 S CA 1.168 59.363 58.200 -0.009 0.000 1.018 208 S CB -0.778 62.414 63.200 -0.013 0.000 0.876 208 S HN 0.503 nan 8.310 nan 0.000 0.448 209 A N 2.610 125.430 122.820 0.001 0.000 1.903 209 A HA -0.259 4.060 4.320 -0.001 0.000 0.219 209 A C 2.011 179.602 177.584 0.010 0.000 1.191 209 A CA 2.109 54.149 52.037 0.006 0.000 0.638 209 A CB -1.170 17.833 19.000 0.006 0.000 0.823 209 A HN 0.498 nan 8.150 nan 0.000 0.451 210 D N -0.341 120.063 120.400 0.007 0.000 2.144 210 D HA -0.101 4.538 4.640 -0.001 0.000 0.199 210 D C 1.925 178.233 176.300 0.013 0.000 0.984 210 D CA 1.185 55.190 54.000 0.008 0.000 0.834 210 D CB -0.257 40.545 40.800 0.003 0.000 0.955 210 D HN 0.502 nan 8.370 nan 0.000 0.465 211 L N 0.286 121.516 121.223 0.012 0.000 2.056 211 L HA -0.083 4.257 4.340 -0.001 0.000 0.207 211 L C 2.528 179.414 176.870 0.026 0.000 1.078 211 L CA 0.810 55.659 54.840 0.016 0.000 0.749 211 L CB -0.223 41.837 42.059 0.002 0.000 0.901 211 L HN -0.138 nan 8.230 nan 0.000 0.433 212 R N 0.262 120.776 120.500 0.022 0.000 2.115 212 R HA -0.037 4.302 4.340 -0.001 0.000 0.230 212 R C 2.292 178.624 176.300 0.053 0.000 1.111 212 R CA 1.355 57.473 56.100 0.030 0.000 0.976 212 R CB -0.817 29.495 30.300 0.020 0.000 0.870 212 R HN 0.374 nan 8.270 nan 0.000 0.445 213 A N 0.890 123.741 122.820 0.051 0.000 1.930 213 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 213 A C 2.140 179.784 177.584 0.100 0.000 1.175 213 A CA 0.878 52.956 52.037 0.069 0.000 0.627 213 A CB -0.389 18.638 19.000 0.046 0.000 0.815 213 A HN 0.207 nan 8.150 nan 0.000 0.443 214 L N -0.344 120.925 121.223 0.078 0.000 2.093 214 L HA -0.003 4.337 4.340 -0.001 0.000 0.208 214 L C 2.620 179.583 176.870 0.156 0.000 1.085 214 L CA 1.936 56.835 54.840 0.098 0.000 0.755 214 L CB -0.702 41.393 42.059 0.060 0.000 0.904 214 L HN 0.333 nan 8.230 nan 0.000 0.435 215 A N -0.554 122.339 122.820 0.122 0.000 1.873 215 A HA -0.216 4.103 4.320 -0.001 0.000 0.215 215 A C 2.326 180.013 177.584 0.172 0.000 1.186 215 A CA 1.890 54.003 52.037 0.125 0.000 0.616 215 A CB -0.458 18.584 19.000 0.070 0.000 0.823 215 A HN 0.478 nan 8.150 nan 0.000 0.442 216 K N -1.460 119.039 120.400 0.165 0.000 2.097 216 K HA -0.171 4.148 4.320 -0.001 0.000 0.205 216 K C 2.049 178.779 176.600 0.217 0.000 1.050 216 K CA 1.563 57.968 56.287 0.197 0.000 0.938 216 K CB -0.329 32.261 32.500 0.149 0.000 0.718 216 K HN 0.761 nan 8.250 nan 0.000 0.442 217 H N 0.938 120.079 119.070 0.119 0.000 2.387 217 H HA -0.040 4.515 4.556 -0.001 0.000 0.299 217 H C 1.767 177.179 175.328 0.141 0.000 1.090 217 H CA 1.460 57.569 56.048 0.102 0.000 1.332 217 H CB 0.015 29.818 29.762 0.069 0.000 1.386 217 H HN 0.041 nan 8.280 nan 0.000 0.516 218 L N -0.961 120.402 121.223 0.234 0.000 2.131 218 L HA -0.130 4.209 4.340 -0.001 0.000 0.206 218 L C 2.148 179.228 176.870 0.350 0.000 1.087 218 L CA 0.965 55.975 54.840 0.283 0.000 0.767 218 L CB -0.513 41.750 42.059 0.339 0.000 0.917 218 L HN 0.335 nan 8.230 nan 0.000 0.441 219 Y N 1.248 121.634 120.300 0.144 0.000 2.224 219 Y HA -0.315 4.234 4.550 -0.001 0.000 0.289 219 Y C 2.198 178.201 175.900 0.170 0.000 1.146 219 Y CA 1.781 59.952 58.100 0.119 0.000 1.182 219 Y CB -0.416 38.077 38.460 0.055 0.000 0.983 219 Y HN 0.260 nan 8.280 nan 0.000 0.524 220 D N -1.054 119.354 120.400 0.014 0.000 2.144 220 D HA -0.149 4.490 4.640 -0.001 0.000 0.199 220 D C 2.094 178.350 176.300 -0.074 0.000 0.984 220 D CA 1.761 55.694 54.000 -0.111 0.000 0.834 220 D CB -0.019 40.731 40.800 -0.084 0.000 0.955 220 D HN 0.335 nan 8.370 nan 0.000 0.465 221 S N -1.116 114.576 115.700 -0.013 0.000 2.387 221 S HA -0.115 4.354 4.470 -0.001 0.000 0.226 221 S C 1.627 176.360 174.600 0.222 0.000 1.026 221 S CA 0.470 58.699 58.200 0.048 0.000 0.972 221 S CB -0.532 62.675 63.200 0.012 0.000 0.814 221 S HN 0.420 nan 8.310 nan 0.000 0.477 222 Y N 2.394 122.817 120.300 0.205 0.000 2.097 222 Y HA -0.167 4.382 4.550 -0.001 0.000 0.282 222 Y C 1.937 177.886 175.900 0.081 0.000 1.152 222 Y CA 1.470 59.653 58.100 0.139 0.000 1.136 222 Y CB -0.449 38.085 38.460 0.124 0.000 0.975 222 Y HN 0.145 nan 8.280 nan 0.000 0.498 223 I N 0.263 120.880 120.570 0.079 0.000 2.286 223 I HA -0.313 3.856 4.170 -0.001 0.000 0.248 223 I C 2.132 178.184 176.117 -0.109 0.000 1.115 223 I CA 1.616 62.879 61.300 -0.062 0.000 1.392 223 I CB -0.393 37.501 38.000 -0.177 0.000 1.065 223 I HN 0.193 nan 8.210 nan 0.000 0.418 224 K N 0.046 120.382 120.400 -0.106 0.000 2.439 224 K HA -0.015 4.305 4.320 -0.001 0.000 0.197 224 K C 1.847 178.332 176.600 -0.191 0.000 1.041 224 K CA 0.911 57.126 56.287 -0.121 0.000 0.970 224 K CB 0.061 32.504 32.500 -0.096 0.000 0.773 224 K HN 0.196 nan 8.250 nan 0.000 0.479 225 S N -0.272 115.240 115.700 -0.313 0.000 2.505 225 S HA 0.185 4.654 4.470 -0.001 0.000 0.216 225 S C -0.253 173.828 174.600 -0.864 0.000 1.018 225 S CA -0.120 57.717 58.200 -0.605 0.000 0.911 225 S CB 0.369 63.095 63.200 -0.791 0.000 0.818 225 S HN 0.052 nan 8.310 nan 0.000 0.497 226 F N 1.533 121.304 119.950 -0.298 0.000 2.434 226 F HA 0.431 4.958 4.527 -0.001 0.000 0.355 226 F C -2.123 173.541 175.800 -0.226 0.000 1.115 226 F CA -2.341 55.471 58.000 -0.313 0.000 1.010 226 F CB 1.173 39.864 39.000 -0.516 0.000 1.234 226 F HN -0.121 nan 8.300 nan 0.000 0.439 227 P HA -0.176 nan 4.420 nan 0.000 0.215 227 P C 0.319 177.622 177.300 0.006 0.000 1.157 227 P CA 0.998 64.088 63.100 -0.016 0.000 0.868 227 P CB 0.357 32.044 31.700 -0.021 0.000 0.788 228 L N 0.979 122.210 121.223 0.014 0.000 2.352 228 L HA 0.246 4.585 4.340 -0.001 0.000 0.272 228 L C 0.393 177.268 176.870 0.008 0.000 1.109 228 L CA -0.515 54.334 54.840 0.015 0.000 0.952 228 L CB -0.924 41.143 42.059 0.013 0.000 1.314 228 L HN -0.049 nan 8.230 nan 0.000 0.427 229 T N -0.247 114.328 114.554 0.036 0.000 2.788 229 T HA 0.160 4.509 4.350 -0.001 0.000 0.287 229 T C 1.158 175.914 174.700 0.094 0.000 1.007 229 T CA -0.148 62.002 62.100 0.084 0.000 1.005 229 T CB 0.857 69.827 68.868 0.170 0.000 1.012 229 T HN 0.598 nan 8.240 nan 0.000 0.530 230 K N 0.302 120.784 120.400 0.137 0.000 2.057 230 K HA -0.067 4.253 4.320 -0.001 0.000 0.207 230 K C 2.488 179.138 176.600 0.084 0.000 1.049 230 K CA 1.199 57.545 56.287 0.098 0.000 0.931 230 K CB -0.886 31.673 32.500 0.099 0.000 0.714 230 K HN 0.722 nan 8.250 nan 0.000 0.440 231 A N 1.773 124.655 122.820 0.104 0.000 1.865 231 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 231 A C 2.075 179.698 177.584 0.065 0.000 1.191 231 A CA 2.109 54.195 52.037 0.083 0.000 0.623 231 A CB -0.626 18.438 19.000 0.107 0.000 0.826 231 A HN 0.429 nan 8.150 nan 0.000 0.444 232 K N -0.459 119.982 120.400 0.069 0.000 2.009 232 K HA -0.102 4.217 4.320 -0.001 0.000 0.210 232 K C 2.174 178.803 176.600 0.048 0.000 1.049 232 K CA 1.432 57.751 56.287 0.053 0.000 0.929 232 K CB -0.405 32.125 32.500 0.051 0.000 0.714 232 K HN 0.350 nan 8.250 nan 0.000 0.440 233 A N 1.575 124.427 122.820 0.054 0.000 1.908 233 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 233 A C 2.110 179.722 177.584 0.047 0.000 1.181 233 A CA 1.390 53.461 52.037 0.057 0.000 0.627 233 A CB -0.506 18.531 19.000 0.062 0.000 0.818 233 A HN 0.248 nan 8.150 nan 0.000 0.445 234 R N -0.424 120.101 120.500 0.041 0.000 2.073 234 R HA -0.069 4.270 4.340 -0.001 0.000 0.234 234 R C 2.478 178.785 176.300 0.013 0.000 1.134 234 R CA 1.510 57.626 56.100 0.026 0.000 0.952 234 R CB -1.416 28.898 30.300 0.023 0.000 0.850 234 R HN 0.530 nan 8.270 nan 0.000 0.433 235 A N 1.165 123.996 122.820 0.018 0.000 1.940 235 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 235 A C 2.328 179.913 177.584 0.002 0.000 1.176 235 A CA 1.375 53.418 52.037 0.010 0.000 0.631 235 A CB -0.545 18.466 19.000 0.017 0.000 0.814 235 A HN 0.235 nan 8.150 nan 0.000 0.446 236 I N -0.785 119.792 120.570 0.011 0.000 2.252 236 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 236 I C 2.319 178.417 176.117 -0.031 0.000 1.102 236 I CA 1.038 62.340 61.300 0.004 0.000 1.385 236 I CB -0.327 37.692 38.000 0.032 0.000 1.064 236 I HN 0.279 nan 8.210 nan 0.000 0.414 237 L N 0.261 121.464 121.223 -0.033 0.000 2.109 237 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 237 L C 2.739 179.547 176.870 -0.104 0.000 1.086 237 L CA 1.776 56.561 54.840 -0.091 0.000 0.760 237 L CB -0.719 41.317 42.059 -0.038 0.000 0.910 237 L HN 0.401 nan 8.230 nan 0.000 0.437 238 T N -3.672 110.846 114.554 -0.059 0.000 3.009 238 T HA 0.395 4.744 4.350 -0.001 0.000 0.258 238 T C 1.085 175.752 174.700 -0.055 0.000 1.063 238 T CA 0.473 62.541 62.100 -0.054 0.000 1.139 238 T CB 0.480 69.328 68.868 -0.032 0.000 0.890 238 T HN 0.482 nan 8.240 nan 0.000 0.471 239 G N 2.588 111.361 108.800 -0.046 0.000 2.253 239 G HA2 0.020 3.979 3.960 -0.001 0.000 0.190 239 G HA3 0.020 3.979 3.960 -0.001 0.000 0.190 239 G C -0.288 174.598 174.900 -0.024 0.000 1.274 239 G CA 0.413 45.489 45.100 -0.040 0.000 1.275 239 G HN 0.983 nan 8.290 nan 0.000 0.518 240 K N -1.010 119.378 120.400 -0.021 0.000 3.048 240 K HA -0.179 4.140 4.320 -0.001 0.000 0.274 240 K C 0.095 176.690 176.600 -0.009 0.000 1.098 240 K CA 2.584 58.863 56.287 -0.013 0.000 0.807 240 K CB -2.883 29.611 32.500 -0.010 0.000 1.217 240 K HN 2.120 nan 8.250 nan 0.000 0.477 241 T N -4.364 110.183 114.554 -0.012 0.000 2.916 241 T HA 0.439 4.788 4.350 -0.001 0.000 0.305 241 T C 0.289 174.985 174.700 -0.007 0.000 1.119 241 T CA -0.216 61.881 62.100 -0.006 0.000 1.008 241 T CB 2.113 70.979 68.868 -0.004 0.000 1.129 241 T HN 0.270 nan 8.240 nan 0.000 0.480 242 T N -0.737 113.816 114.554 -0.001 0.000 2.964 242 T HA 0.117 4.467 4.350 -0.001 0.000 0.249 242 T C 0.981 175.685 174.700 0.007 0.000 1.000 242 T CA 0.930 63.030 62.100 0.001 0.000 0.992 242 T CB -0.036 68.832 68.868 0.001 0.000 1.087 242 T HN 0.767 nan 8.240 nan 0.000 0.489 243 D N 0.421 120.826 120.400 0.009 0.000 2.392 243 D HA 0.097 4.737 4.640 -0.001 0.000 0.206 243 D C 1.163 177.475 176.300 0.020 0.000 1.046 243 D CA 0.156 54.164 54.000 0.015 0.000 0.865 243 D CB 0.027 40.835 40.800 0.013 0.000 0.969 243 D HN 0.300 nan 8.370 nan 0.000 0.509 244 K N 0.432 120.842 120.400 0.017 0.000 2.372 244 K HA 0.225 4.544 4.320 -0.001 0.000 0.200 244 K C 0.112 176.727 176.600 0.025 0.000 1.022 244 K CA -0.162 56.139 56.287 0.024 0.000 1.125 244 K CB 1.103 33.616 32.500 0.020 0.000 0.855 244 K HN -0.138 nan 8.250 nan 0.000 0.524 245 S N 3.367 119.078 115.700 0.019 0.000 2.531 245 S HA 0.148 4.618 4.470 -0.001 0.000 0.279 245 S C -1.907 172.723 174.600 0.049 0.000 1.305 245 S CA -0.955 57.252 58.200 0.013 0.000 1.058 245 S CB 0.357 63.555 63.200 -0.002 0.000 0.899 245 S HN 0.184 nan 8.310 nan 0.000 0.493 246 P HA 0.341 nan 4.420 nan 0.000 0.282 246 P C -0.933 176.462 177.300 0.158 0.000 1.259 246 P CA -0.681 62.498 63.100 0.132 0.000 0.826 246 P CB 0.575 32.368 31.700 0.155 0.000 1.064 247 F N 1.866 121.870 119.950 0.091 0.000 2.420 247 F HA 0.257 4.783 4.527 -0.001 0.000 0.352 247 F C -0.330 175.564 175.800 0.157 0.000 1.108 247 F CA -0.312 57.741 58.000 0.087 0.000 1.162 247 F CB 0.642 39.669 39.000 0.044 0.000 1.118 247 F HN -0.018 nan 8.300 nan 0.000 0.510 248 V N 7.876 127.523 119.914 -0.446 0.000 2.509 248 V HA 0.291 4.410 4.120 -0.001 0.000 0.284 248 V C 0.200 176.205 176.094 -0.149 0.000 1.047 248 V CA -0.555 61.665 62.300 -0.133 0.000 0.952 248 V CB 1.324 33.103 31.823 -0.074 0.000 0.988 248 V HN 0.549 nan 8.190 nan 0.000 0.469 249 I N 5.820 126.450 120.570 0.100 0.000 2.418 249 I HA 0.366 4.535 4.170 -0.001 0.000 0.287 249 I C -0.104 175.999 176.117 -0.022 0.000 1.008 249 I CA -0.371 60.939 61.300 0.018 0.000 1.104 249 I CB 1.128 39.124 38.000 -0.005 0.000 1.264 249 I HN 0.853 nan 8.210 nan 0.000 0.438 250 Y N 2.924 123.053 120.300 -0.285 0.000 2.666 250 Y HA 0.462 5.011 4.550 -0.001 0.000 0.260 250 Y C -0.659 175.154 175.900 -0.145 0.000 1.089 250 Y CA -0.827 57.175 58.100 -0.164 0.000 1.246 250 Y CB 0.353 38.793 38.460 -0.033 0.000 1.353 250 Y HN 0.551 nan 8.280 nan 0.000 0.558 251 D N -1.730 118.207 120.400 -0.772 0.000 2.742 251 D HA 0.119 4.758 4.640 -0.001 0.000 0.262 251 D C 0.265 176.355 176.300 -0.350 0.000 1.240 251 D CA -0.705 53.044 54.000 -0.419 0.000 0.752 251 D CB 0.558 41.121 40.800 -0.394 0.000 1.290 251 D HN -0.072 nan 8.370 nan 0.000 0.420 252 M N 0.841 120.419 119.600 -0.037 0.000 2.108 252 M HA -0.109 4.370 4.480 -0.001 0.000 0.257 252 M C 1.369 177.644 176.300 -0.042 0.000 1.071 252 M CA 2.014 57.326 55.300 0.020 0.000 1.093 252 M CB -0.892 31.752 32.600 0.073 0.000 1.345 252 M HN 0.549 nan 8.290 nan 0.000 0.403 253 N N -1.132 117.516 118.700 -0.088 0.000 2.109 253 N HA -0.131 4.608 4.740 -0.001 0.000 0.188 253 N C 1.624 177.106 175.510 -0.047 0.000 1.034 253 N CA 1.564 54.581 53.050 -0.055 0.000 0.846 253 N CB -0.099 38.358 38.487 -0.050 0.000 1.010 253 N HN 0.429 nan 8.380 nan 0.000 0.425 254 S N 2.158 117.762 115.700 -0.159 0.000 2.370 254 S HA -0.123 4.347 4.470 -0.001 0.000 0.226 254 S C 2.017 176.682 174.600 0.108 0.000 1.033 254 S CA 0.618 58.811 58.200 -0.011 0.000 1.011 254 S CB -0.738 62.296 63.200 -0.277 0.000 0.852 254 S HN 0.262 nan 8.310 nan 0.000 0.457 255 L N 0.786 121.961 121.223 -0.080 0.000 2.043 255 L HA -0.081 4.258 4.340 -0.001 0.000 0.212 255 L C 2.460 179.394 176.870 0.106 0.000 1.075 255 L CA 2.085 56.929 54.840 0.006 0.000 0.752 255 L CB -0.792 41.211 42.059 -0.093 0.000 0.891 255 L HN 0.440 nan 8.230 nan 0.000 0.432 256 M N -1.125 118.508 119.600 0.055 0.000 2.067 256 M HA -0.275 4.205 4.480 -0.001 0.000 0.260 256 M C 2.288 178.592 176.300 0.006 0.000 1.069 256 M CA 1.944 57.270 55.300 0.044 0.000 1.117 256 M CB -0.121 32.494 32.600 0.025 0.000 1.334 256 M HN 0.260 nan 8.290 nan 0.000 0.407 257 M N -0.785 118.823 119.600 0.014 0.000 2.374 257 M HA -0.084 4.395 4.480 -0.001 0.000 0.264 257 M C 2.050 178.163 176.300 -0.310 0.000 1.067 257 M CA 1.268 56.520 55.300 -0.079 0.000 1.103 257 M CB -0.802 31.827 32.600 0.048 0.000 1.402 257 M HN 0.441 nan 8.290 nan 0.000 0.444 258 G N 0.844 109.572 108.800 -0.121 0.000 2.511 258 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 258 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 258 G C 1.193 175.785 174.900 -0.513 0.000 1.218 258 G CA 0.824 45.777 45.100 -0.245 0.000 0.788 258 G HN 0.485 nan 8.290 nan 0.000 0.560 259 E N 0.306 120.395 120.200 -0.186 0.000 2.136 259 E HA -0.229 4.120 4.350 -0.001 0.000 0.202 259 E C 2.082 178.470 176.600 -0.352 0.000 1.019 259 E CA 1.166 57.454 56.400 -0.186 0.000 0.819 259 E CB -0.157 29.617 29.700 0.124 0.000 0.739 259 E HN 0.324 nan 8.360 nan 0.000 0.458 260 D N 0.693 120.920 120.400 -0.288 0.000 2.137 260 D HA -0.175 4.464 4.640 -0.001 0.000 0.193 260 D C 1.863 177.961 176.300 -0.337 0.000 0.993 260 D CA 1.319 55.161 54.000 -0.263 0.000 0.846 260 D CB 0.047 40.712 40.800 -0.225 0.000 0.990 260 D HN 0.044 nan 8.370 nan 0.000 0.448 261 K N 0.599 120.709 120.400 -0.484 0.000 2.147 261 K HA -0.051 4.268 4.320 -0.001 0.000 0.205 261 K C 1.438 177.813 176.600 -0.375 0.000 1.049 261 K CA 0.589 56.618 56.287 -0.430 0.000 0.936 261 K CB -0.265 31.892 32.500 -0.572 0.000 0.722 261 K HN 0.464 nan 8.250 nan 0.000 0.446 262 I N -0.972 119.268 120.570 -0.550 0.000 2.740 262 I HA 0.274 4.443 4.170 -0.001 0.000 0.303 262 I C -0.507 175.318 176.117 -0.486 0.000 1.044 262 I CA -1.466 59.546 61.300 -0.479 0.000 1.064 262 I CB 1.877 39.617 38.000 -0.433 0.000 1.249 262 I HN -0.126 nan 8.210 nan 0.000 0.433 263 K N 3.833 124.177 120.400 -0.094 0.000 2.036 263 K HA 0.081 4.401 4.320 -0.001 0.000 0.246 263 K C -0.789 176.102 176.600 0.485 0.000 1.148 263 K CA 0.702 57.067 56.287 0.130 0.000 1.200 263 K CB -0.680 31.922 32.500 0.169 0.000 0.964 263 K HN 0.658 nan 8.250 nan 0.000 0.364 264 F N 1.866 121.852 119.950 0.061 0.000 2.850 264 F HA 0.183 4.709 4.527 -0.001 0.000 0.306 264 F C 0.610 176.448 175.800 0.063 0.000 1.162 264 F CA -0.753 57.291 58.000 0.073 0.000 1.327 264 F CB 0.564 39.601 39.000 0.061 0.000 0.953 264 F HN 0.413 nan 8.300 nan 0.000 0.507 265 K N -1.547 118.994 120.400 0.235 0.000 2.562 265 K HA 0.090 4.409 4.320 -0.001 0.000 0.218 265 K C 0.946 177.601 176.600 0.092 0.000 1.374 265 K CA 0.183 56.544 56.287 0.123 0.000 0.996 265 K CB -0.030 32.517 32.500 0.079 0.000 1.127 265 K HN 0.214 nan 8.250 nan 0.000 0.603 266 H N 0.154 119.234 119.070 0.017 0.000 2.553 266 H HA 0.231 4.786 4.556 -0.001 0.000 0.265 266 H C 1.409 176.603 175.328 -0.224 0.000 0.964 266 H CA 0.277 56.283 56.048 -0.069 0.000 1.156 266 H CB 0.625 30.395 29.762 0.015 0.000 1.411 266 H HN 0.100 nan 8.280 nan 0.000 0.558 267 I N 0.108 120.716 120.570 0.062 0.000 2.834 267 I HA 0.015 4.185 4.170 -0.001 0.000 0.239 267 I C 0.080 176.173 176.117 -0.040 0.000 1.073 267 I CA 0.896 62.242 61.300 0.075 0.000 1.459 267 I CB -0.244 37.894 38.000 0.229 0.000 1.288 267 I HN -0.039 nan 8.210 nan 0.000 0.455 268 T N 5.514 120.084 114.554 0.026 0.000 2.751 268 T HA 0.160 4.509 4.350 -0.001 0.000 0.279 268 T C -2.296 172.389 174.700 -0.025 0.000 0.941 268 T CA -0.609 61.505 62.100 0.023 0.000 1.192 268 T CB 0.108 69.003 68.868 0.044 0.000 0.883 268 T HN 0.281 nan 8.240 nan 0.000 0.534 269 P HA 0.066 nan 4.420 nan 0.000 0.269 269 P C 1.427 178.714 177.300 -0.021 0.000 1.217 269 P CA -0.433 62.635 63.100 -0.054 0.000 0.783 269 P CB 0.448 32.144 31.700 -0.007 0.000 0.898 270 L N 0.433 121.638 121.223 -0.031 0.000 2.502 270 L HA -0.271 4.068 4.340 -0.001 0.000 0.224 270 L C 1.747 178.615 176.870 -0.003 0.000 1.131 270 L CA 1.572 56.401 54.840 -0.019 0.000 0.789 270 L CB -0.735 41.310 42.059 -0.023 0.000 0.907 270 L HN 0.607 nan 8.230 nan 0.000 0.445 271 Q N 0.672 120.478 119.800 0.009 0.000 2.486 271 Q HA -0.119 4.220 4.340 -0.001 0.000 0.211 271 Q C 0.801 176.812 176.000 0.018 0.000 0.949 271 Q CA -0.008 55.806 55.803 0.019 0.000 0.998 271 Q CB 0.012 28.773 28.738 0.037 0.000 1.004 271 Q HN 0.340 nan 8.270 nan 0.000 0.531 272 E N 0.414 120.622 120.200 0.013 0.000 2.814 272 E HA -0.235 4.114 4.350 -0.001 0.000 0.296 272 E C -0.336 176.273 176.600 0.015 0.000 1.460 272 E CA 0.414 56.824 56.400 0.016 0.000 1.433 272 E CB 0.256 29.963 29.700 0.011 0.000 0.925 272 E HN 0.259 nan 8.360 nan 0.000 0.552 273 Q N -0.035 119.775 119.800 0.017 0.000 2.287 273 Q HA -0.201 4.138 4.340 -0.001 0.000 0.333 273 Q C -1.253 174.751 176.000 0.006 0.000 1.157 273 Q CA 1.128 56.939 55.803 0.013 0.000 1.112 273 Q CB -1.286 27.458 28.738 0.010 0.000 1.268 273 Q HN 0.264 nan 8.270 nan 0.000 0.294 274 S N 3.763 119.464 115.700 0.002 0.000 2.328 274 S HA 0.263 4.732 4.470 -0.001 0.000 0.204 274 S C 0.667 175.253 174.600 -0.023 0.000 1.475 274 S CA -0.366 57.828 58.200 -0.010 0.000 1.148 274 S CB 0.077 63.270 63.200 -0.012 0.000 1.077 274 S HN 0.610 nan 8.310 nan 0.000 0.479 275 K N 1.854 122.244 120.400 -0.017 0.000 2.413 275 K HA -0.256 4.064 4.320 -0.001 0.000 0.205 275 K C 0.504 177.083 176.600 -0.035 0.000 0.830 275 K CA 2.373 58.648 56.287 -0.020 0.000 0.991 275 K CB -0.789 31.699 32.500 -0.020 0.000 1.171 275 K HN 0.890 nan 8.250 nan 0.000 0.553 276 E N 2.085 122.245 120.200 -0.066 0.000 2.166 276 E HA 0.137 4.486 4.350 -0.001 0.000 0.279 276 E C 1.278 177.805 176.600 -0.121 0.000 1.095 276 E CA 0.170 56.507 56.400 -0.106 0.000 0.888 276 E CB 0.967 30.568 29.700 -0.165 0.000 1.041 276 E HN 0.196 nan 8.360 nan 0.000 0.414 277 V N 2.111 121.982 119.914 -0.072 0.000 2.324 277 V HA -0.341 3.778 4.120 -0.001 0.000 0.250 277 V C 2.314 178.354 176.094 -0.091 0.000 1.060 277 V CA 1.988 64.273 62.300 -0.026 0.000 1.042 277 V CB -1.101 30.755 31.823 0.055 0.000 0.650 277 V HN 0.763 nan 8.190 nan 0.000 0.450 278 A N 1.126 123.821 122.820 -0.209 0.000 1.915 278 A HA -0.224 4.095 4.320 -0.001 0.000 0.220 278 A C 2.274 179.572 177.584 -0.476 0.000 1.198 278 A CA 2.759 54.579 52.037 -0.361 0.000 0.647 278 A CB -0.813 17.837 19.000 -0.584 0.000 0.825 278 A HN 0.637 nan 8.150 nan 0.000 0.456 279 I N -1.479 118.744 120.570 -0.578 0.000 2.252 279 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 279 I C 2.714 178.806 176.117 -0.042 0.000 1.102 279 I CA 1.797 62.873 61.300 -0.374 0.000 1.385 279 I CB -0.602 37.227 38.000 -0.284 0.000 1.064 279 I HN 0.434 nan 8.210 nan 0.000 0.414 280 R N 1.329 121.805 120.500 -0.040 0.000 2.080 280 R HA -0.197 4.143 4.340 -0.001 0.000 0.236 280 R C 2.350 178.692 176.300 0.071 0.000 1.137 280 R CA 1.687 57.805 56.100 0.031 0.000 0.943 280 R CB -0.086 30.231 30.300 0.029 0.000 0.846 280 R HN 0.152 nan 8.270 nan 0.000 0.431 281 I N 0.390 121.010 120.570 0.083 0.000 2.091 281 I HA -0.309 3.860 4.170 -0.001 0.000 0.239 281 I C 2.265 178.501 176.117 0.198 0.000 1.061 281 I CA 1.469 62.857 61.300 0.147 0.000 1.317 281 I CB -1.335 36.790 38.000 0.209 0.000 1.031 281 I HN 0.194 nan 8.210 nan 0.000 0.401 282 F N 1.808 121.783 119.950 0.042 0.000 2.120 282 F HA -0.280 4.246 4.527 -0.001 0.000 0.300 282 F C 2.752 178.616 175.800 0.107 0.000 1.095 282 F CA 1.787 59.803 58.000 0.026 0.000 1.249 282 F CB -0.268 38.746 39.000 0.023 0.000 0.995 282 F HN 0.167 nan 8.300 nan 0.000 0.480 283 Q N -0.059 119.876 119.800 0.224 0.000 2.124 283 Q HA -0.109 4.230 4.340 -0.001 0.000 0.202 283 Q C 2.558 178.635 176.000 0.128 0.000 0.977 283 Q CA 1.347 57.249 55.803 0.165 0.000 0.850 283 Q CB -1.125 27.704 28.738 0.152 0.000 0.901 283 Q HN 0.566 nan 8.270 nan 0.000 0.429 284 G N 0.319 109.180 108.800 0.103 0.000 2.433 284 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.216 284 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.216 284 G C 1.769 176.729 174.900 0.099 0.000 1.186 284 G CA 0.955 46.115 45.100 0.100 0.000 0.779 284 G HN 0.466 nan 8.290 nan 0.000 0.543 285 C N -0.216 119.117 119.300 0.055 0.000 2.398 285 C HA -0.104 4.355 4.460 -0.001 0.000 0.276 285 C C 2.913 177.885 174.990 -0.030 0.000 1.222 285 C CA 1.754 60.787 59.018 0.025 0.000 1.746 285 C CB -0.847 26.958 27.740 0.109 0.000 2.039 285 C HN 0.481 nan 8.230 nan 0.000 0.470 286 Q N -0.531 119.230 119.800 -0.066 0.000 2.061 286 Q HA -0.149 4.190 4.340 -0.001 0.000 0.204 286 Q C 1.911 177.932 176.000 0.035 0.000 0.984 286 Q CA 2.085 57.878 55.803 -0.016 0.000 0.846 286 Q CB -0.732 28.029 28.738 0.038 0.000 0.902 286 Q HN 0.798 nan 8.270 nan 0.000 0.421 287 F N 0.345 120.279 119.950 -0.027 0.000 2.171 287 F HA -0.126 4.401 4.527 -0.001 0.000 0.300 287 F C 1.930 177.686 175.800 -0.074 0.000 1.090 287 F CA 1.314 59.296 58.000 -0.030 0.000 1.293 287 F CB -0.129 38.884 39.000 0.022 0.000 1.013 287 F HN -0.068 nan 8.300 nan 0.000 0.486 288 R N 0.292 120.564 120.500 -0.380 0.000 2.189 288 R HA -0.040 4.299 4.340 -0.001 0.000 0.223 288 R C 2.311 178.398 176.300 -0.356 0.000 1.092 288 R CA 1.338 57.161 56.100 -0.461 0.000 0.989 288 R CB -0.610 29.560 30.300 -0.217 0.000 0.876 288 R HN 0.314 nan 8.270 nan 0.000 0.457 289 S N -0.881 114.659 115.700 -0.267 0.000 2.362 289 S HA -0.051 4.418 4.470 -0.001 0.000 0.221 289 S C 1.926 176.339 174.600 -0.311 0.000 1.032 289 S CA 1.076 59.118 58.200 -0.262 0.000 0.973 289 S CB -0.154 62.938 63.200 -0.180 0.000 0.849 289 S HN 0.062 nan 8.310 nan 0.000 0.465 290 V N 2.108 121.823 119.914 -0.330 0.000 2.392 290 V HA -0.231 3.889 4.120 -0.001 0.000 0.249 290 V C 2.478 178.378 176.094 -0.324 0.000 1.059 290 V CA 2.083 64.158 62.300 -0.376 0.000 1.051 290 V CB -0.781 30.715 31.823 -0.544 0.000 0.658 290 V HN 0.423 nan 8.190 nan 0.000 0.455 291 E N 0.555 120.510 120.200 -0.408 0.000 2.023 291 E HA -0.232 4.117 4.350 -0.001 0.000 0.196 291 E C 2.246 178.705 176.600 -0.235 0.000 1.003 291 E CA 1.744 57.925 56.400 -0.365 0.000 0.809 291 E CB -0.494 28.893 29.700 -0.521 0.000 0.755 291 E HN 0.535 nan 8.360 nan 0.000 0.449 292 A N 0.056 122.737 122.820 -0.232 0.000 1.908 292 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 292 A C 2.480 179.985 177.584 -0.132 0.000 1.181 292 A CA 1.672 53.619 52.037 -0.151 0.000 0.627 292 A CB -0.887 17.990 19.000 -0.205 0.000 0.818 292 A HN 0.222 nan 8.150 nan 0.000 0.445 293 V N -0.074 119.720 119.914 -0.200 0.000 2.252 293 V HA -0.399 3.720 4.120 -0.001 0.000 0.249 293 V C 2.686 178.713 176.094 -0.111 0.000 1.056 293 V CA 2.518 64.715 62.300 -0.171 0.000 1.022 293 V CB -1.045 30.660 31.823 -0.198 0.000 0.641 293 V HN 0.679 nan 8.190 nan 0.000 0.445 294 Q N -0.504 119.224 119.800 -0.121 0.000 2.077 294 Q HA -0.303 4.036 4.340 -0.001 0.000 0.206 294 Q C 2.306 178.241 176.000 -0.109 0.000 0.989 294 Q CA 2.353 58.097 55.803 -0.098 0.000 0.853 294 Q CB -0.247 28.431 28.738 -0.099 0.000 0.907 294 Q HN 0.703 nan 8.270 nan 0.000 0.418 295 E N 0.301 120.426 120.200 -0.126 0.000 2.031 295 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 295 E C 1.985 178.455 176.600 -0.217 0.000 0.994 295 E CA 1.126 57.383 56.400 -0.237 0.000 0.800 295 E CB -0.119 29.453 29.700 -0.213 0.000 0.752 295 E HN 0.332 nan 8.360 nan 0.000 0.447 296 I N 0.915 121.506 120.570 0.034 0.000 2.208 296 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 296 I C 2.381 178.518 176.117 0.033 0.000 1.097 296 I CA 1.206 62.596 61.300 0.150 0.000 1.363 296 I CB -0.466 37.595 38.000 0.101 0.000 1.051 296 I HN 0.132 nan 8.210 nan 0.000 0.413 297 T N -0.192 114.342 114.554 -0.033 0.000 2.720 297 T HA -0.254 4.096 4.350 -0.001 0.000 0.268 297 T C 1.805 176.470 174.700 -0.059 0.000 1.037 297 T CA 1.743 63.818 62.100 -0.043 0.000 1.144 297 T CB -0.264 68.587 68.868 -0.027 0.000 0.864 297 T HN 0.471 nan 8.240 nan 0.000 0.444 298 E N -0.227 119.920 120.200 -0.089 0.000 2.077 298 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 298 E C 2.016 178.555 176.600 -0.101 0.000 0.989 298 E CA 0.952 57.288 56.400 -0.107 0.000 0.800 298 E CB -0.250 29.350 29.700 -0.167 0.000 0.746 298 E HN 0.609 nan 8.360 nan 0.000 0.452 299 Y N 0.794 120.946 120.300 -0.246 0.000 2.181 299 Y HA -0.154 4.395 4.550 -0.001 0.000 0.288 299 Y C 2.029 177.851 175.900 -0.129 0.000 1.146 299 Y CA 1.532 59.526 58.100 -0.176 0.000 1.164 299 Y CB -0.726 37.675 38.460 -0.098 0.000 0.982 299 Y HN 0.152 nan 8.280 nan 0.000 0.515 300 A N 0.854 123.520 122.820 -0.256 0.000 1.869 300 A HA -0.323 3.997 4.320 -0.001 0.000 0.218 300 A C 2.218 179.505 177.584 -0.495 0.000 1.203 300 A CA 2.592 54.284 52.037 -0.574 0.000 0.638 300 A CB -0.821 17.749 19.000 -0.717 0.000 0.831 300 A HN 0.559 nan 8.150 nan 0.000 0.450 301 K N 0.262 120.558 120.400 -0.174 0.000 2.127 301 K HA -0.195 4.125 4.320 -0.001 0.000 0.208 301 K C 2.253 178.861 176.600 0.013 0.000 1.047 301 K CA 1.811 58.141 56.287 0.072 0.000 0.927 301 K CB -0.334 32.202 32.500 0.059 0.000 0.716 301 K HN 0.702 nan 8.250 nan 0.000 0.450 302 S N 0.884 116.514 115.700 -0.115 0.000 2.481 302 S HA -0.028 4.441 4.470 -0.001 0.000 0.231 302 S C 0.896 175.483 174.600 -0.022 0.000 0.996 302 S CA 0.056 58.221 58.200 -0.060 0.000 0.942 302 S CB -0.487 62.633 63.200 -0.134 0.000 0.768 302 S HN 0.151 nan 8.310 nan 0.000 0.520 303 I N 3.449 123.918 120.570 -0.168 0.000 2.664 303 I HA 0.152 4.321 4.170 -0.001 0.000 0.284 303 I C -2.413 173.731 176.117 0.046 0.000 1.154 303 I CA -1.920 59.325 61.300 -0.091 0.000 1.402 303 I CB 0.032 37.928 38.000 -0.173 0.000 1.395 303 I HN 0.020 nan 8.210 nan 0.000 0.545 304 P HA -0.043 nan 4.420 nan 0.000 0.256 304 P C 0.902 178.225 177.300 0.039 0.000 1.173 304 P CA 0.937 64.036 63.100 -0.002 0.000 0.768 304 P CB 0.403 32.056 31.700 -0.079 0.000 0.758 305 G N 3.138 111.966 108.800 0.047 0.000 2.279 305 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.223 305 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.223 305 G C 0.879 175.820 174.900 0.068 0.000 1.015 305 G CA 0.151 45.277 45.100 0.044 0.000 0.621 305 G HN 0.474 nan 8.290 nan 0.000 0.506 306 F N 2.553 122.488 119.950 -0.024 0.000 2.091 306 F HA -0.093 4.433 4.527 -0.001 0.000 0.299 306 F C 2.792 178.582 175.800 -0.017 0.000 1.103 306 F CA 3.536 61.524 58.000 -0.020 0.000 1.228 306 F CB -0.374 38.608 39.000 -0.031 0.000 0.984 306 F HN 0.538 nan 8.300 nan 0.000 0.477 307 V N -1.387 118.505 119.914 -0.036 0.000 2.809 307 V HA -0.169 3.950 4.120 -0.001 0.000 0.256 307 V C 1.649 177.651 176.094 -0.154 0.000 1.080 307 V CA 1.934 64.148 62.300 -0.142 0.000 1.102 307 V CB -1.168 30.663 31.823 0.014 0.000 0.705 307 V HN 0.385 nan 8.190 nan 0.000 0.475 308 N N 1.020 119.659 118.700 -0.101 0.000 2.575 308 N HA 0.167 4.906 4.740 -0.001 0.000 0.192 308 N C 0.507 175.954 175.510 -0.106 0.000 1.200 308 N CA 0.507 53.509 53.050 -0.080 0.000 0.897 308 N CB -0.133 38.328 38.487 -0.044 0.000 0.990 308 N HN 0.538 nan 8.380 nan 0.000 0.449 309 L N -0.289 120.826 121.223 -0.179 0.000 2.440 309 L HA 0.247 4.587 4.340 -0.001 0.000 0.262 309 L C 0.862 177.639 176.870 -0.155 0.000 1.072 309 L CA -0.977 53.762 54.840 -0.169 0.000 0.798 309 L CB 0.509 42.435 42.059 -0.221 0.000 1.307 309 L HN -0.055 nan 8.230 nan 0.000 0.475 310 D N 0.689 121.019 120.400 -0.116 0.000 2.458 310 D HA -0.045 4.594 4.640 -0.001 0.000 0.243 310 D C 0.790 177.024 176.300 -0.110 0.000 1.146 310 D CA -0.067 53.880 54.000 -0.088 0.000 0.877 310 D CB 1.297 42.062 40.800 -0.059 0.000 1.176 310 D HN 0.374 nan 8.370 nan 0.000 0.461 311 L N 5.492 126.662 121.223 -0.088 0.000 2.081 311 L HA -0.244 4.095 4.340 -0.001 0.000 0.212 311 L C 1.505 178.341 176.870 -0.057 0.000 1.080 311 L CA 1.876 56.666 54.840 -0.083 0.000 0.754 311 L CB -0.590 41.438 42.059 -0.051 0.000 0.893 311 L HN 0.441 nan 8.230 nan 0.000 0.433 312 N N -0.624 118.055 118.700 -0.036 0.000 2.244 312 N HA -0.141 4.598 4.740 -0.001 0.000 0.183 312 N C 1.387 176.896 175.510 -0.002 0.000 1.016 312 N CA 1.279 54.324 53.050 -0.009 0.000 0.866 312 N CB -0.248 38.238 38.487 -0.002 0.000 0.980 312 N HN 0.381 nan 8.380 nan 0.000 0.430 313 D N 0.551 120.933 120.400 -0.029 0.000 2.103 313 D HA -0.077 4.562 4.640 -0.001 0.000 0.199 313 D C 1.856 178.144 176.300 -0.019 0.000 0.978 313 D CA 0.734 54.723 54.000 -0.019 0.000 0.829 313 D CB -0.294 40.480 40.800 -0.043 0.000 0.981 313 D HN 0.272 nan 8.370 nan 0.000 0.464 314 Q N 0.244 119.964 119.800 -0.133 0.000 2.082 314 Q HA -0.173 4.167 4.340 -0.001 0.000 0.211 314 Q C 2.303 178.370 176.000 0.111 0.000 1.002 314 Q CA 1.532 57.204 55.803 -0.218 0.000 0.868 314 Q CB -0.218 28.294 28.738 -0.376 0.000 0.931 314 Q HN 0.188 nan 8.270 nan 0.000 0.414 315 V N 0.326 120.281 119.914 0.070 0.000 2.343 315 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 315 V C 2.229 178.405 176.094 0.137 0.000 1.051 315 V CA 2.161 64.524 62.300 0.105 0.000 1.036 315 V CB -0.971 30.889 31.823 0.063 0.000 0.654 315 V HN 0.434 nan 8.190 nan 0.000 0.451 316 T N 0.746 115.380 114.554 0.135 0.000 2.746 316 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 316 T C 1.874 176.729 174.700 0.258 0.000 1.039 316 T CA 1.607 63.827 62.100 0.199 0.000 1.142 316 T CB -0.323 68.627 68.868 0.136 0.000 0.866 316 T HN 0.343 nan 8.240 nan 0.000 0.444 317 L N 0.432 121.783 121.223 0.214 0.000 2.046 317 L HA -0.055 4.285 4.340 -0.001 0.000 0.208 317 L C 2.497 179.491 176.870 0.207 0.000 1.077 317 L CA 1.141 56.114 54.840 0.222 0.000 0.747 317 L CB -0.746 41.485 42.059 0.287 0.000 0.896 317 L HN 0.252 nan 8.230 nan 0.000 0.432 318 L N -0.067 121.277 121.223 0.203 0.000 2.017 318 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 318 L C 2.746 179.671 176.870 0.092 0.000 1.073 318 L CA 1.367 56.280 54.840 0.122 0.000 0.745 318 L CB -0.652 41.479 42.059 0.119 0.000 0.894 318 L HN 0.280 nan 8.230 nan 0.000 0.432 319 K N -0.062 120.398 120.400 0.101 0.000 2.059 319 K HA -0.254 4.065 4.320 -0.001 0.000 0.212 319 K C 2.012 178.546 176.600 -0.109 0.000 1.050 319 K CA 2.167 58.443 56.287 -0.018 0.000 0.927 319 K CB -0.167 32.317 32.500 -0.027 0.000 0.714 319 K HN 0.231 nan 8.250 nan 0.000 0.447 320 Y N -1.267 119.069 120.300 0.060 0.000 2.479 320 Y HA 0.205 4.754 4.550 -0.001 0.000 0.283 320 Y C 2.361 178.289 175.900 0.046 0.000 1.109 320 Y CA 0.606 58.740 58.100 0.058 0.000 1.239 320 Y CB -0.246 38.240 38.460 0.043 0.000 1.108 320 Y HN 0.157 nan 8.280 nan 0.000 0.548 321 G N -0.454 108.451 108.800 0.176 0.000 2.484 321 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.218 321 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.218 321 G C 1.719 176.627 174.900 0.014 0.000 1.130 321 G CA 0.928 46.072 45.100 0.074 0.000 0.784 321 G HN 0.226 nan 8.290 nan 0.000 0.543 322 V N 0.638 120.558 119.914 0.010 0.000 2.255 322 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 322 V C 2.520 178.487 176.094 -0.212 0.000 1.051 322 V CA 2.365 64.613 62.300 -0.087 0.000 1.018 322 V CB -0.618 31.149 31.823 -0.095 0.000 0.641 322 V HN 0.459 nan 8.190 nan 0.000 0.445 323 H N -0.206 118.756 119.070 -0.179 0.000 2.389 323 H HA -0.085 4.471 4.556 -0.001 0.000 0.299 323 H C 2.326 177.456 175.328 -0.331 0.000 1.081 323 H CA 1.570 57.417 56.048 -0.335 0.000 1.345 323 H CB -0.096 29.575 29.762 -0.150 0.000 1.393 323 H HN 0.501 nan 8.280 nan 0.000 0.520 324 E N 0.010 120.196 120.200 -0.023 0.000 2.160 324 E HA -0.161 4.188 4.350 -0.001 0.000 0.195 324 E C 1.783 178.328 176.600 -0.091 0.000 0.991 324 E CA 1.160 57.546 56.400 -0.024 0.000 0.810 324 E CB -0.016 29.676 29.700 -0.014 0.000 0.742 324 E HN 0.514 nan 8.360 nan 0.000 0.466 325 I N 0.288 120.769 120.570 -0.147 0.000 2.400 325 I HA -0.184 3.985 4.170 -0.001 0.000 0.248 325 I C 2.263 178.244 176.117 -0.225 0.000 1.109 325 I CA 0.629 61.838 61.300 -0.151 0.000 1.425 325 I CB -0.108 37.818 38.000 -0.124 0.000 1.094 325 I HN 0.088 nan 8.210 nan 0.000 0.425 326 I N 0.211 120.547 120.570 -0.391 0.000 2.208 326 I HA -0.331 3.838 4.170 -0.001 0.000 0.245 326 I C 2.206 178.111 176.117 -0.353 0.000 1.097 326 I CA 1.939 62.950 61.300 -0.482 0.000 1.363 326 I CB -0.301 37.227 38.000 -0.786 0.000 1.051 326 I HN 0.214 nan 8.210 nan 0.000 0.413 327 Y N -0.239 119.991 120.300 -0.118 0.000 2.516 327 Y HA -0.122 4.427 4.550 -0.001 0.000 0.291 327 Y C 2.674 178.563 175.900 -0.019 0.000 1.131 327 Y CA 0.375 58.430 58.100 -0.074 0.000 1.281 327 Y CB -0.320 38.105 38.460 -0.057 0.000 1.013 327 Y HN 0.103 nan 8.280 nan 0.000 0.554 328 T N 0.262 114.848 114.554 0.054 0.000 2.732 328 T HA -0.160 4.189 4.350 -0.001 0.000 0.261 328 T C 1.862 176.530 174.700 -0.054 0.000 1.040 328 T CA 1.286 63.360 62.100 -0.043 0.000 1.145 328 T CB -0.246 68.635 68.868 0.021 0.000 0.866 328 T HN 0.285 nan 8.240 nan 0.000 0.427 329 M N 0.520 120.075 119.600 -0.074 0.000 2.229 329 M HA 0.030 4.509 4.480 -0.001 0.000 0.264 329 M C 2.214 178.464 176.300 -0.082 0.000 1.063 329 M CA 0.984 56.218 55.300 -0.110 0.000 1.114 329 M CB -0.415 32.021 32.600 -0.275 0.000 1.387 329 M HN 0.147 nan 8.290 nan 0.000 0.420 330 L N 0.687 121.870 121.223 -0.065 0.000 2.265 330 L HA -0.062 4.277 4.340 -0.001 0.000 0.215 330 L C 2.435 179.274 176.870 -0.052 0.000 1.117 330 L CA 1.569 56.378 54.840 -0.051 0.000 0.782 330 L CB -0.595 41.462 42.059 -0.003 0.000 0.914 330 L HN 0.185 nan 8.230 nan 0.000 0.441 331 A N -1.382 121.411 122.820 -0.045 0.000 1.933 331 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 331 A C 2.385 179.973 177.584 0.005 0.000 1.175 331 A CA 1.867 53.870 52.037 -0.057 0.000 0.628 331 A CB -0.868 18.072 19.000 -0.100 0.000 0.814 331 A HN 0.511 nan 8.150 nan 0.000 0.444 332 S N -0.206 115.509 115.700 0.024 0.000 2.419 332 S HA -0.059 4.411 4.470 -0.001 0.000 0.235 332 S C 1.347 175.974 174.600 0.044 0.000 1.019 332 S CA 1.333 59.557 58.200 0.040 0.000 0.982 332 S CB -0.336 62.887 63.200 0.038 0.000 0.789 332 S HN 0.563 nan 8.310 nan 0.000 0.490 333 L N 0.084 121.327 121.223 0.034 0.000 2.628 333 L HA 0.341 4.680 4.340 -0.001 0.000 0.229 333 L C 0.155 177.100 176.870 0.124 0.000 1.137 333 L CA -0.002 54.882 54.840 0.072 0.000 0.909 333 L CB -0.452 41.636 42.059 0.047 0.000 1.137 333 L HN 0.234 nan 8.230 nan 0.000 0.470 334 M N 0.501 120.164 119.600 0.104 0.000 2.716 334 M HA 0.431 4.910 4.480 -0.001 0.000 0.307 334 M C -0.895 175.524 176.300 0.199 0.000 1.223 334 M CA -0.632 54.776 55.300 0.180 0.000 0.871 334 M CB 2.171 34.831 32.600 0.099 0.000 1.739 334 M HN 0.017 nan 8.290 nan 0.000 0.475 335 N N -0.523 118.343 118.700 0.278 0.000 2.647 335 N HA 0.321 5.061 4.740 -0.001 0.000 0.266 335 N C -0.295 175.343 175.510 0.214 0.000 1.373 335 N CA -1.169 52.000 53.050 0.198 0.000 0.807 335 N CB 0.768 39.355 38.487 0.167 0.000 1.513 335 N HN 0.692 nan 8.380 nan 0.000 0.505 336 K N -0.883 119.592 120.400 0.126 0.000 2.218 336 K HA -0.211 4.108 4.320 -0.001 0.000 0.205 336 K C -0.083 176.519 176.600 0.003 0.000 1.046 336 K CA 1.674 58.003 56.287 0.070 0.000 0.933 336 K CB -0.224 32.295 32.500 0.032 0.000 0.728 336 K HN 0.454 nan 8.250 nan 0.000 0.454 337 D N 0.649 121.103 120.400 0.090 0.000 2.194 337 D HA 0.071 4.710 4.640 -0.001 0.000 0.204 337 D C 1.034 177.376 176.300 0.070 0.000 0.964 337 D CA 1.393 55.453 54.000 0.099 0.000 0.846 337 D CB 0.638 41.562 40.800 0.205 0.000 0.962 337 D HN 0.522 nan 8.370 nan 0.000 0.490 338 G N -1.054 107.853 108.800 0.178 0.000 2.364 338 G HA2 0.366 4.325 3.960 -0.001 0.000 0.286 338 G HA3 0.366 4.325 3.960 -0.001 0.000 0.286 338 G C -1.963 172.921 174.900 -0.026 0.000 1.241 338 G CA -0.126 44.856 45.100 -0.197 0.000 0.887 338 G HN 0.073 nan 8.290 nan 0.000 0.484 339 V N 0.113 119.721 119.914 -0.510 0.000 2.971 339 V HA 0.682 4.801 4.120 -0.001 0.000 0.309 339 V C -0.605 175.412 176.094 -0.128 0.000 1.130 339 V CA -0.876 61.350 62.300 -0.124 0.000 0.964 339 V CB 1.797 33.590 31.823 -0.051 0.000 1.029 339 V HN 0.784 nan 8.190 nan 0.000 0.427 340 L N 6.240 127.562 121.223 0.164 0.000 2.417 340 L HA 0.566 4.905 4.340 -0.001 0.000 0.268 340 L C 0.067 177.008 176.870 0.118 0.000 1.158 340 L CA -0.052 54.925 54.840 0.229 0.000 0.819 340 L CB 1.046 43.239 42.059 0.223 0.000 1.112 340 L HN 0.708 nan 8.230 nan 0.000 0.458 341 I N -1.969 118.693 120.570 0.153 0.000 3.354 341 I HA 0.441 4.610 4.170 -0.001 0.000 0.316 341 I C 0.395 176.613 176.117 0.169 0.000 1.182 341 I CA -0.980 60.393 61.300 0.121 0.000 0.942 341 I CB 1.870 39.934 38.000 0.107 0.000 1.299 341 I HN 0.525 nan 8.210 nan 0.000 0.473 342 S N 1.545 117.340 115.700 0.159 0.000 3.477 342 S HA -0.212 4.257 4.470 -0.001 0.000 0.371 342 S C 0.529 175.218 174.600 0.149 0.000 0.965 342 S CA 1.564 59.888 58.200 0.207 0.000 1.239 342 S CB -1.583 61.861 63.200 0.408 0.000 0.918 342 S HN 0.999 nan 8.310 nan 0.000 0.498 343 E N -1.869 118.386 120.200 0.091 0.000 2.791 343 E HA -0.275 4.074 4.350 -0.001 0.000 0.271 343 E C 1.083 177.734 176.600 0.085 0.000 1.044 343 E CA 0.895 57.336 56.400 0.068 0.000 0.814 343 E CB -1.873 27.862 29.700 0.057 0.000 1.400 343 E HN 1.553 nan 8.360 nan 0.000 0.423 344 G N -0.490 108.378 108.800 0.113 0.000 2.284 344 G HA2 -0.430 3.529 3.960 -0.001 0.000 0.230 344 G HA3 -0.430 3.529 3.960 -0.001 0.000 0.230 344 G C 0.784 175.773 174.900 0.148 0.000 1.021 344 G CA 0.398 45.573 45.100 0.125 0.000 0.619 344 G HN 0.355 nan 8.290 nan 0.000 0.510 345 Q N 0.518 120.406 119.800 0.146 0.000 2.308 345 Q HA 0.195 4.534 4.340 -0.001 0.000 0.209 345 Q C 1.563 177.693 176.000 0.216 0.000 0.985 345 Q CA 1.214 57.108 55.803 0.152 0.000 0.881 345 Q CB -0.074 28.743 28.738 0.132 0.000 0.917 345 Q HN 0.798 nan 8.270 nan 0.000 0.443 346 G N -0.807 108.156 108.800 0.271 0.000 2.730 346 G HA2 0.550 4.510 3.960 -0.001 0.000 0.289 346 G HA3 0.550 4.510 3.960 -0.001 0.000 0.289 346 G C -1.936 173.191 174.900 0.378 0.000 1.341 346 G CA -0.610 44.700 45.100 0.350 0.000 0.932 346 G HN 0.085 nan 8.290 nan 0.000 0.481 347 F N 0.355 120.412 119.950 0.177 0.000 2.585 347 F HA 0.661 5.187 4.527 -0.001 0.000 0.319 347 F C -0.552 175.337 175.800 0.147 0.000 1.165 347 F CA -0.953 57.128 58.000 0.135 0.000 0.949 347 F CB 2.211 41.260 39.000 0.081 0.000 1.218 347 F HN 0.421 nan 8.300 nan 0.000 0.453 348 M N 5.809 125.247 119.600 -0.271 0.000 2.205 348 M HA 0.338 4.817 4.480 -0.001 0.000 0.344 348 M C -0.188 175.916 176.300 -0.328 0.000 1.085 348 M CA -0.596 54.628 55.300 -0.126 0.000 1.001 348 M CB 1.428 34.068 32.600 0.067 0.000 1.626 348 M HN 0.770 nan 8.290 nan 0.000 0.442 349 T N 1.221 115.726 114.554 -0.082 0.000 2.916 349 T HA 0.143 4.492 4.350 -0.001 0.000 0.303 349 T C 1.023 175.697 174.700 -0.044 0.000 1.025 349 T CA -0.370 61.703 62.100 -0.045 0.000 1.142 349 T CB 0.834 69.785 68.868 0.138 0.000 0.947 349 T HN 0.926 nan 8.240 nan 0.000 0.544 350 R N 1.475 121.821 120.500 -0.257 0.000 2.139 350 R HA -0.154 4.185 4.340 -0.001 0.000 0.243 350 R C 1.976 178.141 176.300 -0.225 0.000 1.145 350 R CA 1.558 57.326 56.100 -0.554 0.000 0.976 350 R CB -0.113 29.566 30.300 -1.035 0.000 0.866 350 R HN 0.761 nan 8.270 nan 0.000 0.449 351 E N -0.178 119.974 120.200 -0.079 0.000 2.106 351 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 351 E C 1.634 178.299 176.600 0.108 0.000 0.984 351 E CA 0.858 57.267 56.400 0.015 0.000 0.806 351 E CB -0.302 29.429 29.700 0.053 0.000 0.750 351 E HN 0.304 nan 8.360 nan 0.000 0.458 352 F N 1.866 121.833 119.950 0.028 0.000 2.069 352 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 352 F C 2.150 177.996 175.800 0.076 0.000 1.113 352 F CA 1.317 59.353 58.000 0.061 0.000 1.214 352 F CB -0.602 38.444 39.000 0.076 0.000 0.978 352 F HN -0.094 nan 8.300 nan 0.000 0.474 353 L N 0.347 121.574 121.223 0.007 0.000 1.989 353 L HA -0.283 4.057 4.340 -0.001 0.000 0.211 353 L C 2.563 179.427 176.870 -0.009 0.000 1.071 353 L CA 2.105 56.928 54.840 -0.029 0.000 0.749 353 L CB -0.958 41.178 42.059 0.127 0.000 0.890 353 L HN 0.114 nan 8.230 nan 0.000 0.431 354 K N 0.163 120.566 120.400 0.004 0.000 2.360 354 K HA -0.154 4.165 4.320 -0.001 0.000 0.201 354 K C 1.915 178.519 176.600 0.006 0.000 1.046 354 K CA 1.420 57.717 56.287 0.016 0.000 0.940 354 K CB 0.033 32.526 32.500 -0.011 0.000 0.748 354 K HN 0.419 nan 8.250 nan 0.000 0.465 355 S N -0.402 115.277 115.700 -0.036 0.000 2.556 355 S HA 0.159 4.628 4.470 -0.001 0.000 0.216 355 S C 0.737 175.297 174.600 -0.067 0.000 0.970 355 S CA -0.557 57.621 58.200 -0.036 0.000 0.912 355 S CB -0.138 63.050 63.200 -0.021 0.000 0.790 355 S HN 0.095 nan 8.310 nan 0.000 0.504 356 L N 1.817 122.982 121.223 -0.097 0.000 2.473 356 L HA 0.246 4.585 4.340 -0.001 0.000 0.265 356 L C 1.071 177.950 176.870 0.016 0.000 1.243 356 L CA -0.663 54.125 54.840 -0.087 0.000 0.822 356 L CB 0.176 42.203 42.059 -0.054 0.000 1.101 356 L HN 0.266 nan 8.230 nan 0.000 0.507 357 R N 1.374 121.882 120.500 0.012 0.000 2.481 357 R HA -0.159 4.181 4.340 -0.001 0.000 0.291 357 R C 0.859 177.246 176.300 0.144 0.000 0.934 357 R CA 0.213 56.353 56.100 0.067 0.000 1.116 357 R CB 0.241 30.566 30.300 0.043 0.000 0.895 357 R HN 0.453 nan 8.270 nan 0.000 0.410 358 K N 4.852 125.299 120.400 0.077 0.000 2.203 358 K HA -0.305 4.014 4.320 -0.001 0.000 0.206 358 K C -1.094 175.527 176.600 0.035 0.000 0.722 358 K CA 2.858 59.174 56.287 0.048 0.000 1.026 358 K CB -1.588 30.925 32.500 0.023 0.000 0.713 358 K HN 0.712 nan 8.250 nan 0.000 0.773 359 P HA -0.186 nan 4.420 nan 0.000 0.208 359 P C 1.394 178.613 177.300 -0.134 0.000 1.195 359 P CA 1.978 64.978 63.100 -0.166 0.000 0.927 359 P CB -0.279 31.190 31.700 -0.386 0.000 0.778 360 F N 0.878 120.741 119.950 -0.145 0.000 2.082 360 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 360 F C 2.529 178.426 175.800 0.162 0.000 1.091 360 F CA 1.925 59.843 58.000 -0.136 0.000 1.230 360 F CB -2.232 36.643 39.000 -0.208 0.000 0.983 360 F HN 0.029 nan 8.300 nan 0.000 0.485 361 G N -1.021 107.950 108.800 0.286 0.000 3.079 361 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.205 361 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.205 361 G C 0.470 175.494 174.900 0.205 0.000 1.203 361 G CA 0.704 45.937 45.100 0.221 0.000 0.929 361 G HN 0.341 nan 8.290 nan 0.000 0.498 362 D N -0.885 119.675 120.400 0.268 0.000 2.525 362 D HA 0.027 4.666 4.640 -0.001 0.000 0.231 362 D C 1.651 178.101 176.300 0.250 0.000 1.216 362 D CA -0.424 53.687 54.000 0.185 0.000 0.813 362 D CB -0.179 40.675 40.800 0.091 0.000 1.108 362 D HN 0.537 nan 8.370 nan 0.000 0.524 363 F N -0.453 119.553 119.950 0.094 0.000 2.558 363 F HA 0.155 4.682 4.527 -0.001 0.000 0.298 363 F C 1.676 177.536 175.800 0.100 0.000 1.119 363 F CA 0.408 58.486 58.000 0.130 0.000 1.451 363 F CB -0.020 39.144 39.000 0.274 0.000 1.091 363 F HN -0.227 nan 8.300 nan 0.000 0.563 364 M N 0.375 119.711 119.600 -0.439 0.000 2.534 364 M HA 0.050 4.529 4.480 -0.001 0.000 0.263 364 M C 1.882 178.153 176.300 -0.049 0.000 1.152 364 M CA 0.540 55.570 55.300 -0.450 0.000 1.145 364 M CB -0.650 31.637 32.600 -0.522 0.000 1.333 364 M HN 0.129 nan 8.290 nan 0.000 0.477 365 E N 0.819 121.082 120.200 0.105 0.000 2.065 365 E HA -0.179 4.170 4.350 -0.001 0.000 0.201 365 E C -0.605 176.066 176.600 0.118 0.000 1.016 365 E CA 1.701 58.213 56.400 0.187 0.000 0.818 365 E CB -1.844 27.918 29.700 0.102 0.000 0.749 365 E HN 0.304 nan 8.360 nan 0.000 0.453 366 P HA -0.169 nan 4.420 nan 0.000 0.216 366 P C 1.235 178.527 177.300 -0.014 0.000 1.153 366 P CA 1.649 64.750 63.100 0.003 0.000 0.858 366 P CB -0.041 31.633 31.700 -0.044 0.000 0.789 367 K N -1.067 119.241 120.400 -0.153 0.000 2.032 367 K HA -0.131 4.188 4.320 -0.001 0.000 0.209 367 K C 2.063 178.580 176.600 -0.138 0.000 1.048 367 K CA 1.495 57.641 56.287 -0.235 0.000 0.927 367 K CB -1.449 30.752 32.500 -0.499 0.000 0.712 367 K HN 0.216 nan 8.250 nan 0.000 0.441 368 F N 2.416 122.337 119.950 -0.047 0.000 2.134 368 F HA -0.113 4.413 4.527 -0.001 0.000 0.299 368 F C 2.446 178.253 175.800 0.011 0.000 1.097 368 F CA 1.181 59.165 58.000 -0.026 0.000 1.264 368 F CB -0.387 38.589 39.000 -0.040 0.000 1.001 368 F HN 0.109 nan 8.300 nan 0.000 0.479 369 E N -0.570 119.759 120.200 0.215 0.000 2.085 369 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 369 E C 2.171 178.886 176.600 0.191 0.000 0.994 369 E CA 1.494 57.993 56.400 0.165 0.000 0.801 369 E CB -0.699 29.079 29.700 0.129 0.000 0.743 369 E HN 0.434 nan 8.360 nan 0.000 0.453 370 F N 1.694 121.663 119.950 0.032 0.000 2.163 370 F HA 0.037 4.563 4.527 -0.001 0.000 0.297 370 F C 2.297 178.147 175.800 0.083 0.000 1.094 370 F CA 1.004 59.026 58.000 0.035 0.000 1.290 370 F CB -0.574 38.411 39.000 -0.026 0.000 1.017 370 F HN -0.077 nan 8.300 nan 0.000 0.483 371 A N 0.234 122.932 122.820 -0.204 0.000 1.917 371 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 371 A C 2.363 179.871 177.584 -0.127 0.000 1.182 371 A CA 2.221 54.101 52.037 -0.262 0.000 0.633 371 A CB -1.471 17.475 19.000 -0.090 0.000 0.819 371 A HN 0.291 nan 8.150 nan 0.000 0.448 372 V N 0.132 120.037 119.914 -0.013 0.000 2.295 372 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 372 V C 2.617 178.701 176.094 -0.016 0.000 1.049 372 V CA 2.208 64.515 62.300 0.013 0.000 1.024 372 V CB -0.547 31.308 31.823 0.053 0.000 0.648 372 V HN 0.438 nan 8.190 nan 0.000 0.447 373 K N -0.757 119.643 120.400 0.001 0.000 2.001 373 K HA -0.123 4.196 4.320 -0.001 0.000 0.208 373 K C 2.092 178.674 176.600 -0.030 0.000 1.048 373 K CA 1.596 57.900 56.287 0.027 0.000 0.932 373 K CB -0.701 31.884 32.500 0.142 0.000 0.715 373 K HN 0.439 nan 8.250 nan 0.000 0.437 374 F N 2.902 122.641 119.950 -0.353 0.000 2.134 374 F HA -0.180 4.346 4.527 -0.001 0.000 0.299 374 F C 1.776 177.399 175.800 -0.294 0.000 1.097 374 F CA 1.358 59.099 58.000 -0.431 0.000 1.264 374 F CB -0.209 38.155 39.000 -1.061 0.000 1.001 374 F HN 0.093 nan 8.300 nan 0.000 0.479 375 N N 0.465 119.076 118.700 -0.149 0.000 2.381 375 N HA -0.077 4.663 4.740 -0.001 0.000 0.182 375 N C 1.754 177.166 175.510 -0.163 0.000 1.025 375 N CA 1.025 53.988 53.050 -0.144 0.000 0.888 375 N CB -0.581 37.873 38.487 -0.055 0.000 0.965 375 N HN 0.350 nan 8.380 nan 0.000 0.438 376 A N 0.225 122.959 122.820 -0.144 0.000 2.216 376 A HA 0.034 4.354 4.320 -0.001 0.000 0.214 376 A C 1.989 179.478 177.584 -0.159 0.000 1.160 376 A CA 0.436 52.405 52.037 -0.113 0.000 0.725 376 A CB -0.429 18.528 19.000 -0.071 0.000 0.784 376 A HN 0.218 nan 8.150 nan 0.000 0.472 377 L N -1.209 119.848 121.223 -0.277 0.000 2.418 377 L HA 0.008 4.347 4.340 -0.001 0.000 0.218 377 L C 0.243 176.958 176.870 -0.258 0.000 1.125 377 L CA 0.425 55.073 54.840 -0.321 0.000 0.835 377 L CB -0.465 41.261 42.059 -0.555 0.000 0.953 377 L HN 0.482 nan 8.230 nan 0.000 0.454 378 E N 0.921 120.992 120.200 -0.215 0.000 2.320 378 E HA -0.208 4.141 4.350 -0.001 0.000 0.234 378 E C -0.366 176.177 176.600 -0.095 0.000 1.183 378 E CA 0.041 56.375 56.400 -0.111 0.000 0.713 378 E CB -1.700 27.983 29.700 -0.029 0.000 1.226 378 E HN 0.436 nan 8.360 nan 0.000 0.382 379 L N 1.035 122.121 121.223 -0.228 0.000 2.418 379 L HA 0.293 4.633 4.340 -0.001 0.000 0.265 379 L C 0.899 177.717 176.870 -0.086 0.000 1.143 379 L CA -0.383 54.325 54.840 -0.220 0.000 0.809 379 L CB 0.406 42.255 42.059 -0.350 0.000 1.124 379 L HN 0.141 nan 8.230 nan 0.000 0.456 380 D N -1.221 119.151 120.400 -0.046 0.000 2.506 380 D HA 0.128 4.767 4.640 -0.001 0.000 0.254 380 D C 0.309 176.559 176.300 -0.083 0.000 1.089 380 D CA -0.660 53.319 54.000 -0.034 0.000 1.050 380 D CB 0.730 41.515 40.800 -0.025 0.000 1.221 380 D HN 0.374 nan 8.370 nan 0.000 0.589 381 D N -0.554 119.816 120.400 -0.051 0.000 2.158 381 D HA -0.193 4.446 4.640 -0.001 0.000 0.197 381 D C 1.863 177.955 176.300 -0.347 0.000 0.995 381 D CA 2.113 56.052 54.000 -0.101 0.000 0.846 381 D CB -0.111 40.843 40.800 0.256 0.000 0.941 381 D HN 0.517 nan 8.370 nan 0.000 0.456 382 S N 0.434 115.883 115.700 -0.418 0.000 2.423 382 S HA -0.120 4.349 4.470 -0.001 0.000 0.231 382 S C 1.435 175.885 174.600 -0.249 0.000 1.014 382 S CA 0.796 58.674 58.200 -0.537 0.000 0.965 382 S CB 0.107 62.824 63.200 -0.805 0.000 0.785 382 S HN 0.102 nan 8.310 nan 0.000 0.495 383 D N 2.111 122.397 120.400 -0.189 0.000 2.106 383 D HA 0.087 4.726 4.640 -0.001 0.000 0.203 383 D C 2.102 178.376 176.300 -0.043 0.000 0.977 383 D CA 0.969 54.910 54.000 -0.098 0.000 0.844 383 D CB -0.536 40.186 40.800 -0.129 0.000 1.002 383 D HN 0.349 nan 8.370 nan 0.000 0.461 384 L N 1.321 122.492 121.223 -0.087 0.000 2.089 384 L HA -0.232 4.107 4.340 -0.001 0.000 0.213 384 L C 2.619 179.472 176.870 -0.029 0.000 1.079 384 L CA 1.276 56.127 54.840 0.017 0.000 0.758 384 L CB -0.528 41.519 42.059 -0.021 0.000 0.891 384 L HN -0.020 nan 8.230 nan 0.000 0.433 385 A N 0.357 122.983 122.820 -0.323 0.000 1.908 385 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 385 A C 2.202 179.887 177.584 0.169 0.000 1.181 385 A CA 1.837 53.764 52.037 -0.183 0.000 0.627 385 A CB -0.632 18.252 19.000 -0.193 0.000 0.818 385 A HN 0.420 nan 8.150 nan 0.000 0.445 386 I N -2.219 118.443 120.570 0.153 0.000 2.286 386 I HA -0.140 4.030 4.170 -0.001 0.000 0.245 386 I C 2.360 178.618 176.117 0.234 0.000 1.104 386 I CA 1.288 62.712 61.300 0.208 0.000 1.397 386 I CB -0.481 37.618 38.000 0.165 0.000 1.072 386 I HN 0.387 nan 8.210 nan 0.000 0.417 387 F N 2.001 122.009 119.950 0.097 0.000 2.161 387 F HA -0.229 4.297 4.527 -0.001 0.000 0.300 387 F C 2.157 178.029 175.800 0.119 0.000 1.089 387 F CA 1.573 59.641 58.000 0.113 0.000 1.282 387 F CB -0.251 38.821 39.000 0.120 0.000 1.010 387 F HN -0.107 nan 8.300 nan 0.000 0.485 388 I N 0.416 121.019 120.570 0.054 0.000 2.315 388 I HA -0.203 3.966 4.170 -0.001 0.000 0.248 388 I C 2.605 178.746 176.117 0.039 0.000 1.117 388 I CA 1.329 62.608 61.300 -0.035 0.000 1.404 388 I CB -0.982 37.057 38.000 0.064 0.000 1.071 388 I HN 0.224 nan 8.210 nan 0.000 0.419 389 A N -0.222 122.707 122.820 0.182 0.000 1.877 389 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 389 A C 2.444 180.049 177.584 0.034 0.000 1.186 389 A CA 2.024 54.159 52.037 0.163 0.000 0.620 389 A CB -1.149 17.968 19.000 0.196 0.000 0.822 389 A HN 0.218 nan 8.150 nan 0.000 0.443 390 V N 0.461 120.375 119.914 -0.000 0.000 2.282 390 V HA -0.317 3.802 4.120 -0.001 0.000 0.249 390 V C 2.432 178.466 176.094 -0.100 0.000 1.057 390 V CA 2.191 64.471 62.300 -0.033 0.000 1.032 390 V CB -0.749 31.061 31.823 -0.022 0.000 0.645 390 V HN 0.588 nan 8.190 nan 0.000 0.447 391 I N -0.645 119.789 120.570 -0.227 0.000 2.264 391 I HA -0.254 3.915 4.170 -0.001 0.000 0.248 391 I C 2.325 178.393 176.117 -0.082 0.000 1.111 391 I CA 1.333 62.506 61.300 -0.211 0.000 1.382 391 I CB -0.346 37.462 38.000 -0.319 0.000 1.060 391 I HN 0.254 nan 8.210 nan 0.000 0.418 392 I N 0.405 120.944 120.570 -0.051 0.000 2.202 392 I HA -0.164 4.006 4.170 -0.001 0.000 0.242 392 I C 1.518 177.659 176.117 0.040 0.000 1.091 392 I CA 1.204 62.495 61.300 -0.015 0.000 1.368 392 I CB -0.610 37.342 38.000 -0.080 0.000 1.058 392 I HN 0.151 nan 8.210 nan 0.000 0.410 393 L N 1.457 122.703 121.223 0.039 0.000 2.672 393 L HA 0.109 4.448 4.340 -0.001 0.000 0.238 393 L C 1.633 178.527 176.870 0.041 0.000 1.392 393 L CA 0.283 55.166 54.840 0.072 0.000 1.238 393 L CB -0.838 41.268 42.059 0.078 0.000 1.548 393 L HN 0.141 nan 8.230 nan 0.000 0.423 394 S N 0.894 116.611 115.700 0.029 0.000 2.396 394 S HA 0.186 4.655 4.470 -0.001 0.000 0.204 394 S C 1.624 176.228 174.600 0.006 0.000 1.060 394 S CA 1.293 59.497 58.200 0.007 0.000 1.098 394 S CB 0.173 63.370 63.200 -0.006 0.000 1.022 394 S HN 0.722 nan 8.310 nan 0.000 0.413 395 G N 0.844 109.641 108.800 -0.005 0.000 2.480 395 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.193 395 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.193 395 G C 0.006 174.885 174.900 -0.035 0.000 1.004 395 G CA 0.356 45.449 45.100 -0.012 0.000 0.696 395 G HN 0.532 nan 8.290 nan 0.000 0.478 396 D N 1.058 121.429 120.400 -0.049 0.000 2.395 396 D HA 0.189 4.828 4.640 -0.001 0.000 0.226 396 D C 0.552 176.772 176.300 -0.134 0.000 1.146 396 D CA -0.214 53.743 54.000 -0.071 0.000 0.830 396 D CB 0.441 41.209 40.800 -0.054 0.000 0.958 396 D HN 0.223 nan 8.370 nan 0.000 0.501 397 R N 1.683 122.087 120.500 -0.160 0.000 2.390 397 R HA 0.323 4.662 4.340 -0.001 0.000 0.291 397 R C -2.473 173.633 176.300 -0.325 0.000 1.070 397 R CA -2.093 53.809 56.100 -0.331 0.000 1.014 397 R CB -0.182 29.972 30.300 -0.243 0.000 1.007 397 R HN -0.031 nan 8.270 nan 0.000 0.466 398 P HA 0.020 nan 4.420 nan 0.000 0.264 398 P C 0.747 177.970 177.300 -0.128 0.000 1.193 398 P CA 0.858 63.804 63.100 -0.256 0.000 0.763 398 P CB 0.495 32.047 31.700 -0.246 0.000 0.810 399 G N 2.459 111.223 108.800 -0.061 0.000 2.225 399 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.254 399 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.254 399 G C 0.160 175.051 174.900 -0.016 0.000 0.988 399 G CA -0.394 44.695 45.100 -0.018 0.000 0.625 399 G HN 0.500 nan 8.290 nan 0.000 0.527 400 L N 1.636 122.838 121.223 -0.034 0.000 2.737 400 L HA 0.013 4.353 4.340 -0.001 0.000 0.275 400 L C 2.270 179.130 176.870 -0.016 0.000 1.179 400 L CA -0.025 54.802 54.840 -0.021 0.000 0.970 400 L CB 0.106 42.147 42.059 -0.030 0.000 1.268 400 L HN 0.252 nan 8.230 nan 0.000 0.485 401 L N 2.771 123.987 121.223 -0.011 0.000 1.948 401 L HA -0.125 4.214 4.340 -0.001 0.000 0.212 401 L C 1.301 178.162 176.870 -0.014 0.000 1.074 401 L CA 1.309 56.142 54.840 -0.012 0.000 0.753 401 L CB -0.354 41.697 42.059 -0.012 0.000 0.888 401 L HN 0.664 nan 8.230 nan 0.000 0.432 402 N N 0.101 118.792 118.700 -0.017 0.000 2.955 402 N HA 0.140 4.879 4.740 -0.001 0.000 0.242 402 N C 0.666 176.168 175.510 -0.013 0.000 1.123 402 N CA -0.072 52.968 53.050 -0.016 0.000 0.949 402 N CB 1.117 39.593 38.487 -0.019 0.000 1.214 402 N HN -0.081 nan 8.380 nan 0.000 0.504 403 V N 2.250 122.158 119.914 -0.011 0.000 2.324 403 V HA -0.240 3.879 4.120 -0.001 0.000 0.250 403 V C 2.572 178.665 176.094 -0.003 0.000 1.060 403 V CA 1.443 63.739 62.300 -0.008 0.000 1.042 403 V CB -0.319 31.497 31.823 -0.011 0.000 0.650 403 V HN 0.563 nan 8.190 nan 0.000 0.450 404 K N 0.232 120.630 120.400 -0.003 0.000 2.001 404 K HA -0.170 4.149 4.320 -0.001 0.000 0.214 404 K C 0.215 176.817 176.600 0.003 0.000 1.050 404 K CA 2.442 58.730 56.287 0.000 0.000 0.934 404 K CB -1.692 30.808 32.500 -0.001 0.000 0.718 404 K HN 0.426 nan 8.250 nan 0.000 0.443 405 P HA -0.155 nan 4.420 nan 0.000 0.216 405 P C 1.743 179.050 177.300 0.011 0.000 1.150 405 P CA 1.364 64.465 63.100 0.001 0.000 0.843 405 P CB -0.177 31.517 31.700 -0.010 0.000 0.787 406 I N -0.102 120.475 120.570 0.013 0.000 2.286 406 I HA -0.196 3.973 4.170 -0.001 0.000 0.248 406 I C 2.622 178.759 176.117 0.033 0.000 1.115 406 I CA 1.493 62.812 61.300 0.030 0.000 1.392 406 I CB -0.598 37.420 38.000 0.029 0.000 1.065 406 I HN -0.016 nan 8.210 nan 0.000 0.418 407 E N 0.597 120.811 120.200 0.023 0.000 2.152 407 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 407 E C 1.580 178.197 176.600 0.028 0.000 0.983 407 E CA 0.828 57.242 56.400 0.024 0.000 0.818 407 E CB 0.174 29.884 29.700 0.016 0.000 0.758 407 E HN 0.326 nan 8.360 nan 0.000 0.467 408 D N 0.073 120.487 120.400 0.024 0.000 2.178 408 D HA -0.113 4.526 4.640 -0.001 0.000 0.202 408 D C 1.771 178.089 176.300 0.031 0.000 0.974 408 D CA 0.579 54.594 54.000 0.024 0.000 0.841 408 D CB 0.104 40.914 40.800 0.017 0.000 0.953 408 D HN 0.172 nan 8.370 nan 0.000 0.478 409 I N 0.614 121.205 120.570 0.036 0.000 2.110 409 I HA -0.238 3.932 4.170 -0.001 0.000 0.236 409 I C 2.475 178.623 176.117 0.052 0.000 1.068 409 I CA 1.055 62.382 61.300 0.046 0.000 1.333 409 I CB -1.102 36.935 38.000 0.061 0.000 1.054 409 I HN 0.117 nan 8.210 nan 0.000 0.402 410 Q N 0.730 120.562 119.800 0.054 0.000 2.152 410 Q HA -0.312 4.027 4.340 -0.001 0.000 0.206 410 Q C 1.820 177.860 176.000 0.066 0.000 0.985 410 Q CA 2.490 58.328 55.803 0.058 0.000 0.863 410 Q CB -0.122 28.644 28.738 0.047 0.000 0.904 410 Q HN 0.488 nan 8.270 nan 0.000 0.422 411 D N 0.006 120.440 120.400 0.057 0.000 2.116 411 D HA -0.223 4.416 4.640 -0.001 0.000 0.193 411 D C 1.738 178.077 176.300 0.065 0.000 0.998 411 D CA 1.636 55.672 54.000 0.061 0.000 0.836 411 D CB -0.318 40.509 40.800 0.045 0.000 0.951 411 D HN 0.221 nan 8.370 nan 0.000 0.449 412 N N -0.417 118.314 118.700 0.053 0.000 2.188 412 N HA -0.071 4.669 4.740 -0.001 0.000 0.184 412 N C 1.951 177.498 175.510 0.062 0.000 1.018 412 N CA 0.672 53.750 53.050 0.048 0.000 0.858 412 N CB -0.243 38.266 38.487 0.036 0.000 0.989 412 N HN 0.316 nan 8.380 nan 0.000 0.426 413 L N 0.134 121.403 121.223 0.076 0.000 2.027 413 L HA -0.112 4.227 4.340 -0.001 0.000 0.206 413 L C 2.280 179.228 176.870 0.130 0.000 1.074 413 L CA 0.749 55.648 54.840 0.097 0.000 0.745 413 L CB -0.439 41.678 42.059 0.096 0.000 0.898 413 L HN 0.146 nan 8.230 nan 0.000 0.433 414 L N -0.760 120.555 121.223 0.154 0.000 2.083 414 L HA -0.259 4.081 4.340 -0.001 0.000 0.209 414 L C 2.700 179.682 176.870 0.185 0.000 1.083 414 L CA 1.281 56.276 54.840 0.257 0.000 0.752 414 L CB -0.481 41.737 42.059 0.265 0.000 0.899 414 L HN 0.336 nan 8.230 nan 0.000 0.433 415 Q N -0.476 119.381 119.800 0.096 0.000 2.084 415 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 415 Q C 2.369 178.357 176.000 -0.021 0.000 0.978 415 Q CA 1.664 57.475 55.803 0.013 0.000 0.844 415 Q CB -0.105 28.646 28.738 0.021 0.000 0.898 415 Q HN 0.571 nan 8.270 nan 0.000 0.426 416 A N 0.414 123.251 122.820 0.028 0.000 1.902 416 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 416 A C 1.950 179.544 177.584 0.017 0.000 1.181 416 A CA 1.177 53.230 52.037 0.027 0.000 0.623 416 A CB -0.686 18.352 19.000 0.063 0.000 0.818 416 A HN 0.424 nan 8.150 nan 0.000 0.443 417 L N 0.024 121.287 121.223 0.068 0.000 2.046 417 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 417 L C 2.288 179.112 176.870 -0.076 0.000 1.077 417 L CA 2.600 57.499 54.840 0.097 0.000 0.747 417 L CB -0.596 41.640 42.059 0.295 0.000 0.896 417 L HN 0.608 nan 8.230 nan 0.000 0.432 418 E N -0.859 119.116 120.200 -0.375 0.000 2.049 418 E HA -0.294 4.055 4.350 -0.001 0.000 0.198 418 E C 2.175 178.548 176.600 -0.378 0.000 1.007 418 E CA 1.782 57.664 56.400 -0.863 0.000 0.809 418 E CB -0.297 28.767 29.700 -1.060 0.000 0.749 418 E HN 0.403 nan 8.360 nan 0.000 0.450 419 L N 1.273 122.362 121.223 -0.223 0.000 2.017 419 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 419 L C 2.456 179.278 176.870 -0.080 0.000 1.073 419 L CA 2.159 56.924 54.840 -0.125 0.000 0.745 419 L CB -1.017 40.995 42.059 -0.078 0.000 0.894 419 L HN 0.186 nan 8.230 nan 0.000 0.432 420 Q N -0.186 119.579 119.800 -0.057 0.000 2.014 420 Q HA -0.225 4.114 4.340 -0.001 0.000 0.207 420 Q C 2.143 178.134 176.000 -0.014 0.000 0.993 420 Q CA 2.536 58.323 55.803 -0.026 0.000 0.850 420 Q CB -0.744 27.989 28.738 -0.008 0.000 0.916 420 Q HN 0.615 nan 8.270 nan 0.000 0.417 421 L N 0.059 121.262 121.223 -0.032 0.000 2.083 421 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 421 L C 2.445 179.322 176.870 0.012 0.000 1.083 421 L CA 1.429 56.256 54.840 -0.022 0.000 0.752 421 L CB -0.604 41.434 42.059 -0.035 0.000 0.899 421 L HN 0.220 nan 8.230 nan 0.000 0.433 422 K N 0.992 121.369 120.400 -0.039 0.000 2.057 422 K HA -0.115 4.204 4.320 -0.001 0.000 0.206 422 K C 1.946 178.543 176.600 -0.005 0.000 1.050 422 K CA 1.549 57.819 56.287 -0.028 0.000 0.935 422 K CB -0.422 32.036 32.500 -0.070 0.000 0.715 422 K HN 0.184 nan 8.250 nan 0.000 0.439 423 L N 0.283 121.498 121.223 -0.012 0.000 2.109 423 L HA -0.070 4.269 4.340 -0.001 0.000 0.207 423 L C 1.997 178.861 176.870 -0.009 0.000 1.086 423 L CA 1.279 56.111 54.840 -0.014 0.000 0.760 423 L CB -0.397 41.649 42.059 -0.022 0.000 0.910 423 L HN 0.228 nan 8.230 nan 0.000 0.437 424 N N -1.011 117.711 118.700 0.035 0.000 2.446 424 N HA -0.089 4.650 4.740 -0.001 0.000 0.179 424 N C 0.064 175.542 175.510 -0.052 0.000 1.054 424 N CA 0.734 53.805 53.050 0.035 0.000 0.905 424 N CB 0.210 38.783 38.487 0.144 0.000 0.973 424 N HN 0.296 nan 8.380 nan 0.000 0.448 425 H N -1.922 117.113 119.070 -0.059 0.000 2.712 425 H HA 0.303 4.859 4.556 -0.001 0.000 0.226 425 H C -1.940 173.363 175.328 -0.043 0.000 1.422 425 H CA -1.375 54.641 56.048 -0.054 0.000 1.270 425 H CB 1.251 30.977 29.762 -0.059 0.000 1.891 425 H HN 0.130 nan 8.280 nan 0.000 0.518 426 P HA -0.248 nan 4.420 nan 0.000 0.215 426 P C 1.523 178.831 177.300 0.014 0.000 1.163 426 P CA 1.786 64.891 63.100 0.008 0.000 0.894 426 P CB 0.381 32.071 31.700 -0.017 0.000 0.791 427 E N -0.256 119.944 120.200 -0.001 0.000 2.236 427 E HA -0.193 4.156 4.350 -0.001 0.000 0.205 427 E C 0.766 177.377 176.600 0.018 0.000 1.028 427 E CA 1.504 57.904 56.400 -0.001 0.000 0.827 427 E CB -1.140 28.548 29.700 -0.019 0.000 0.735 427 E HN 0.137 nan 8.360 nan 0.000 0.470 428 S N 0.691 116.419 115.700 0.047 0.000 2.448 428 S HA 0.366 4.836 4.470 -0.001 0.000 0.320 428 S C -0.319 174.299 174.600 0.030 0.000 1.071 428 S CA -0.495 57.729 58.200 0.039 0.000 1.113 428 S CB 0.529 63.763 63.200 0.055 0.000 0.972 428 S HN 0.318 nan 8.310 nan 0.000 0.465 429 S N 4.563 120.275 115.700 0.019 0.000 2.584 429 S HA 0.356 4.825 4.470 -0.001 0.000 0.273 429 S C 0.117 174.734 174.600 0.028 0.000 1.311 429 S CA -0.576 57.638 58.200 0.023 0.000 1.034 429 S CB 0.832 64.043 63.200 0.018 0.000 0.939 429 S HN 0.785 nan 8.310 nan 0.000 0.513 430 Q N -0.495 119.335 119.800 0.050 0.000 2.461 430 Q HA -0.188 4.152 4.340 -0.001 0.000 0.273 430 Q C 0.518 176.552 176.000 0.056 0.000 1.163 430 Q CA 0.620 56.465 55.803 0.070 0.000 0.929 430 Q CB -2.044 26.721 28.738 0.045 0.000 1.334 430 Q HN 0.833 nan 8.270 nan 0.000 0.499 431 L N -0.847 120.405 121.223 0.048 0.000 2.141 431 L HA -0.061 4.278 4.340 -0.001 0.000 0.209 431 L C 1.830 178.726 176.870 0.045 0.000 1.094 431 L CA 1.898 56.733 54.840 -0.008 0.000 0.763 431 L CB -0.433 41.585 42.059 -0.067 0.000 0.908 431 L HN 0.326 nan 8.230 nan 0.000 0.437 432 F N 0.569 120.483 119.950 -0.059 0.000 2.069 432 F HA -0.239 4.287 4.527 -0.001 0.000 0.298 432 F C 2.323 178.121 175.800 -0.004 0.000 1.113 432 F CA 1.678 59.661 58.000 -0.028 0.000 1.214 432 F CB -1.001 37.996 39.000 -0.006 0.000 0.978 432 F HN 0.154 nan 8.300 nan 0.000 0.474 433 A N 0.447 123.247 122.820 -0.035 0.000 1.858 433 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 433 A C 2.310 179.837 177.584 -0.094 0.000 1.190 433 A CA 1.879 53.834 52.037 -0.137 0.000 0.617 433 A CB -0.788 18.193 19.000 -0.031 0.000 0.827 433 A HN 0.442 nan 8.150 nan 0.000 0.443 434 K N -0.872 119.500 120.400 -0.046 0.000 2.113 434 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 434 K C 1.922 178.492 176.600 -0.051 0.000 1.047 434 K CA 1.466 57.729 56.287 -0.041 0.000 0.928 434 K CB -0.466 32.007 32.500 -0.044 0.000 0.716 434 K HN 0.412 nan 8.250 nan 0.000 0.446 435 L N 1.671 122.840 121.223 -0.091 0.000 2.017 435 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 435 L C 1.967 178.840 176.870 0.005 0.000 1.073 435 L CA 1.516 56.284 54.840 -0.121 0.000 0.745 435 L CB -0.551 41.395 42.059 -0.188 0.000 0.894 435 L HN 0.108 nan 8.230 nan 0.000 0.432 436 L N -0.779 120.429 121.223 -0.025 0.000 2.012 436 L HA -0.269 4.070 4.340 -0.001 0.000 0.210 436 L C 2.676 179.581 176.870 0.058 0.000 1.073 436 L CA 1.644 56.502 54.840 0.030 0.000 0.748 436 L CB -0.909 41.062 42.059 -0.147 0.000 0.891 436 L HN 0.396 nan 8.230 nan 0.000 0.431 437 Q N 0.075 119.884 119.800 0.015 0.000 2.217 437 Q HA -0.231 4.108 4.340 -0.001 0.000 0.209 437 Q C 2.025 178.071 176.000 0.077 0.000 0.988 437 Q CA 1.164 56.986 55.803 0.032 0.000 0.878 437 Q CB -0.307 28.443 28.738 0.020 0.000 0.909 437 Q HN 0.391 nan 8.270 nan 0.000 0.424 438 K N 0.586 121.067 120.400 0.136 0.000 2.360 438 K HA -0.048 4.271 4.320 -0.001 0.000 0.201 438 K C 1.685 178.374 176.600 0.148 0.000 1.046 438 K CA 0.806 57.225 56.287 0.219 0.000 0.945 438 K CB -0.169 32.585 32.500 0.423 0.000 0.750 438 K HN 0.367 nan 8.250 nan 0.000 0.464 439 M N 0.718 120.413 119.600 0.157 0.000 2.632 439 M HA -0.118 4.362 4.480 -0.001 0.000 0.256 439 M C 1.763 178.064 176.300 0.003 0.000 1.080 439 M CA 1.311 56.669 55.300 0.097 0.000 1.084 439 M CB -0.378 32.282 32.600 0.100 0.000 1.439 439 M HN 0.201 nan 8.290 nan 0.000 0.509 440 T N -3.406 111.146 114.554 -0.004 0.000 2.894 440 T HA -0.052 4.298 4.350 -0.001 0.000 0.258 440 T C 1.144 175.798 174.700 -0.077 0.000 1.043 440 T CA 1.247 63.331 62.100 -0.026 0.000 1.141 440 T CB -0.401 68.464 68.868 -0.005 0.000 0.873 440 T HN 0.238 nan 8.240 nan 0.000 0.449 441 D N 1.563 121.887 120.400 -0.127 0.000 2.144 441 D HA 0.020 4.659 4.640 -0.001 0.000 0.199 441 D C 2.033 178.105 176.300 -0.380 0.000 0.984 441 D CA 0.756 54.610 54.000 -0.243 0.000 0.834 441 D CB -0.373 40.239 40.800 -0.314 0.000 0.955 441 D HN 0.324 nan 8.370 nan 0.000 0.465 442 L N 0.257 121.235 121.223 -0.409 0.000 2.017 442 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 442 L C 2.521 179.317 176.870 -0.122 0.000 1.073 442 L CA 0.914 55.560 54.840 -0.322 0.000 0.745 442 L CB -0.348 41.581 42.059 -0.216 0.000 0.894 442 L HN 0.012 nan 8.230 nan 0.000 0.432 443 R N 0.200 120.656 120.500 -0.074 0.000 2.103 443 R HA -0.249 4.091 4.340 -0.001 0.000 0.242 443 R C 2.152 178.443 176.300 -0.014 0.000 1.142 443 R CA 1.887 57.977 56.100 -0.016 0.000 0.960 443 R CB -0.722 29.573 30.300 -0.008 0.000 0.858 443 R HN 0.538 nan 8.270 nan 0.000 0.439 444 Q N 0.209 119.982 119.800 -0.044 0.000 2.083 444 Q HA -0.095 4.244 4.340 -0.001 0.000 0.198 444 Q C 1.931 177.908 176.000 -0.037 0.000 0.969 444 Q CA 0.995 56.778 55.803 -0.035 0.000 0.838 444 Q CB 0.086 28.799 28.738 -0.041 0.000 0.900 444 Q HN 0.121 nan 8.270 nan 0.000 0.436 445 I N 0.606 121.129 120.570 -0.078 0.000 2.127 445 I HA -0.246 3.923 4.170 -0.001 0.000 0.241 445 I C 2.440 178.549 176.117 -0.014 0.000 1.075 445 I CA 0.879 62.123 61.300 -0.094 0.000 1.334 445 I CB -1.435 36.454 38.000 -0.185 0.000 1.040 445 I HN 0.155 nan 8.210 nan 0.000 0.405 446 V N 0.922 120.873 119.914 0.061 0.000 2.220 446 V HA -0.359 3.760 4.120 -0.001 0.000 0.250 446 V C 2.589 178.742 176.094 0.099 0.000 1.056 446 V CA 2.733 65.123 62.300 0.151 0.000 1.016 446 V CB -1.305 30.603 31.823 0.142 0.000 0.639 446 V HN 0.435 nan 8.190 nan 0.000 0.446 447 T N -0.964 113.619 114.554 0.049 0.000 2.759 447 T HA -0.269 4.080 4.350 -0.001 0.000 0.269 447 T C 1.859 176.563 174.700 0.007 0.000 1.042 447 T CA 1.870 63.983 62.100 0.021 0.000 1.140 447 T CB -0.279 68.597 68.868 0.013 0.000 0.864 447 T HN 0.625 nan 8.240 nan 0.000 0.455 448 E N -0.066 120.142 120.200 0.013 0.000 2.058 448 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 448 E C 2.072 178.680 176.600 0.014 0.000 0.997 448 E CA 1.417 57.819 56.400 0.004 0.000 0.801 448 E CB -0.128 29.573 29.700 0.003 0.000 0.746 448 E HN 0.635 nan 8.360 nan 0.000 0.450 449 H N -0.079 118.962 119.070 -0.048 0.000 2.289 449 H HA -0.154 4.402 4.556 -0.001 0.000 0.296 449 H C 1.938 177.196 175.328 -0.117 0.000 1.091 449 H CA 2.314 58.341 56.048 -0.034 0.000 1.274 449 H CB -0.367 29.407 29.762 0.021 0.000 1.364 449 H HN 0.045 nan 8.280 nan 0.000 0.490 450 V N 0.946 120.774 119.914 -0.144 0.000 2.332 450 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 450 V C 2.628 178.576 176.094 -0.244 0.000 1.055 450 V CA 2.245 64.371 62.300 -0.290 0.000 1.038 450 V CB -0.714 31.008 31.823 -0.169 0.000 0.651 450 V HN 0.561 nan 8.190 nan 0.000 0.450 451 Q N -0.267 119.443 119.800 -0.151 0.000 2.045 451 Q HA -0.252 4.087 4.340 -0.001 0.000 0.206 451 Q C 2.342 178.237 176.000 -0.176 0.000 0.991 451 Q CA 2.179 57.905 55.803 -0.128 0.000 0.851 451 Q CB -0.333 28.355 28.738 -0.083 0.000 0.911 451 Q HN 0.604 nan 8.270 nan 0.000 0.418 452 L N 0.320 121.422 121.223 -0.201 0.000 2.043 452 L HA -0.265 4.074 4.340 -0.001 0.000 0.212 452 L C 2.415 179.090 176.870 -0.324 0.000 1.075 452 L CA 0.728 55.419 54.840 -0.248 0.000 0.752 452 L CB -0.401 41.536 42.059 -0.204 0.000 0.891 452 L HN 0.268 nan 8.230 nan 0.000 0.432 453 L N -0.880 120.110 121.223 -0.388 0.000 2.083 453 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 453 L C 2.671 179.398 176.870 -0.239 0.000 1.083 453 L CA 1.499 56.134 54.840 -0.341 0.000 0.752 453 L CB -1.286 40.494 42.059 -0.466 0.000 0.899 453 L HN 0.299 nan 8.230 nan 0.000 0.433 454 Q N -0.330 119.341 119.800 -0.214 0.000 2.014 454 Q HA -0.162 4.177 4.340 -0.001 0.000 0.207 454 Q C 2.462 178.371 176.000 -0.151 0.000 0.993 454 Q CA 1.637 57.351 55.803 -0.148 0.000 0.850 454 Q CB -1.105 27.559 28.738 -0.123 0.000 0.916 454 Q HN 0.336 nan 8.270 nan 0.000 0.417 455 V N 1.582 121.390 119.914 -0.176 0.000 2.250 455 V HA -0.299 3.821 4.120 -0.001 0.000 0.250 455 V C 2.458 178.425 176.094 -0.212 0.000 1.060 455 V CA 2.083 64.274 62.300 -0.182 0.000 1.030 455 V CB -0.767 30.933 31.823 -0.204 0.000 0.643 455 V HN 0.283 nan 8.190 nan 0.000 0.445 456 I N 0.038 120.429 120.570 -0.299 0.000 2.264 456 I HA -0.275 3.895 4.170 -0.001 0.000 0.248 456 I C 2.449 178.462 176.117 -0.173 0.000 1.111 456 I CA 1.857 62.961 61.300 -0.326 0.000 1.382 456 I CB -0.554 37.150 38.000 -0.494 0.000 1.060 456 I HN 0.302 nan 8.210 nan 0.000 0.418 457 K N 1.604 121.925 120.400 -0.131 0.000 2.589 457 K HA -0.169 4.150 4.320 -0.001 0.000 0.195 457 K C 1.273 177.839 176.600 -0.056 0.000 1.040 457 K CA 1.248 57.495 56.287 -0.068 0.000 0.950 457 K CB 0.149 32.616 32.500 -0.056 0.000 0.781 457 K HN 0.438 nan 8.250 nan 0.000 0.486 458 K N -1.615 118.741 120.400 -0.074 0.000 2.494 458 K HA -0.014 4.306 4.320 -0.001 0.000 0.201 458 K C 1.832 178.402 176.600 -0.051 0.000 1.338 458 K CA 0.681 56.934 56.287 -0.055 0.000 0.935 458 K CB 0.004 32.468 32.500 -0.059 0.000 1.514 458 K HN 0.009 nan 8.250 nan 0.000 0.490 459 T N 1.406 115.918 114.554 -0.069 0.000 3.007 459 T HA -0.047 4.302 4.350 -0.001 0.000 0.270 459 T C 0.215 174.899 174.700 -0.027 0.000 1.107 459 T CA 0.958 63.027 62.100 -0.052 0.000 1.118 459 T CB 0.085 68.909 68.868 -0.073 0.000 0.889 459 T HN 0.056 nan 8.240 nan 0.000 0.506 460 E N 1.477 121.658 120.200 -0.032 0.000 3.935 460 E HA 0.138 4.487 4.350 -0.001 0.000 0.226 460 E C 0.656 177.255 176.600 -0.002 0.000 1.220 460 E CA -0.062 56.338 56.400 -0.000 0.000 1.226 460 E CB 0.481 30.199 29.700 0.030 0.000 1.237 460 E HN 0.521 nan 8.360 nan 0.000 0.417 461 T N -2.009 112.542 114.554 -0.005 0.000 3.163 461 T HA -0.096 4.254 4.350 -0.001 0.000 0.260 461 T C 0.922 175.628 174.700 0.009 0.000 1.156 461 T CA 0.643 62.743 62.100 -0.000 0.000 1.072 461 T CB -0.115 68.751 68.868 -0.005 0.000 0.937 461 T HN 0.164 nan 8.240 nan 0.000 0.528 462 D N -0.092 120.316 120.400 0.013 0.000 2.367 462 D HA 0.118 4.757 4.640 -0.001 0.000 0.207 462 D C 0.786 177.103 176.300 0.028 0.000 1.034 462 D CA -0.296 53.714 54.000 0.017 0.000 0.861 462 D CB -0.170 40.637 40.800 0.012 0.000 0.943 462 D HN 0.404 nan 8.370 nan 0.000 0.515 463 M N 2.245 121.869 119.600 0.039 0.000 2.185 463 M HA 0.155 4.634 4.480 -0.001 0.000 0.357 463 M C 0.031 176.375 176.300 0.073 0.000 1.260 463 M CA -0.262 55.077 55.300 0.065 0.000 1.124 463 M CB 1.026 33.678 32.600 0.086 0.000 1.600 463 M HN -0.059 nan 8.290 nan 0.000 0.467 464 S N 5.295 121.046 115.700 0.084 0.000 2.681 464 S HA 0.673 5.142 4.470 -0.001 0.000 0.270 464 S C -0.592 174.086 174.600 0.130 0.000 1.209 464 S CA -1.012 57.239 58.200 0.084 0.000 0.988 464 S CB 1.336 64.573 63.200 0.062 0.000 1.006 464 S HN 0.733 nan 8.310 nan 0.000 0.558 465 L N 1.137 122.435 121.223 0.126 0.000 2.422 465 L HA 0.396 4.735 4.340 -0.001 0.000 0.264 465 L C -0.634 176.337 176.870 0.169 0.000 0.984 465 L CA -0.416 54.532 54.840 0.180 0.000 0.819 465 L CB 2.043 44.208 42.059 0.178 0.000 1.330 465 L HN 0.917 nan 8.230 nan 0.000 0.410 466 H N 4.817 123.956 119.070 0.114 0.000 2.767 466 H HA 0.167 4.722 4.556 -0.001 0.000 0.316 466 H C -1.861 173.496 175.328 0.048 0.000 1.059 466 H CA -1.309 54.788 56.048 0.081 0.000 1.461 466 H CB 1.736 31.553 29.762 0.091 0.000 1.475 466 H HN 0.315 nan 8.280 nan 0.000 0.531 467 P HA -0.284 nan 4.420 nan 0.000 0.216 467 P C 2.050 179.443 177.300 0.155 0.000 1.167 467 P CA 0.978 64.133 63.100 0.092 0.000 0.933 467 P CB 0.236 31.934 31.700 -0.003 0.000 0.793 468 L N -1.318 120.077 121.223 0.287 0.000 2.043 468 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 468 L C 2.031 178.878 176.870 -0.038 0.000 1.075 468 L CA 2.209 57.110 54.840 0.101 0.000 0.752 468 L CB -1.393 40.700 42.059 0.057 0.000 0.891 468 L HN -0.002 nan 8.230 nan 0.000 0.432 469 L N -0.247 120.945 121.223 -0.051 0.000 2.201 469 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 469 L C 2.778 179.427 176.870 -0.367 0.000 1.105 469 L CA 1.275 55.925 54.840 -0.318 0.000 0.775 469 L CB -0.734 41.226 42.059 -0.165 0.000 0.913 469 L HN 0.369 nan 8.230 nan 0.000 0.440 470 Q N -0.819 118.954 119.800 -0.046 0.000 1.990 470 Q HA -0.229 4.111 4.340 -0.001 0.000 0.200 470 Q C 2.065 178.067 176.000 0.003 0.000 0.980 470 Q CA 1.377 57.208 55.803 0.047 0.000 0.832 470 Q CB -0.226 28.556 28.738 0.075 0.000 0.897 470 Q HN 0.323 nan 8.270 nan 0.000 0.427 471 E N 1.069 121.260 120.200 -0.015 0.000 2.160 471 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 471 E C 1.712 178.278 176.600 -0.057 0.000 0.991 471 E CA 0.829 57.219 56.400 -0.017 0.000 0.810 471 E CB -0.185 29.512 29.700 -0.006 0.000 0.742 471 E HN 0.173 nan 8.360 nan 0.000 0.466 472 I N 0.011 120.501 120.570 -0.132 0.000 2.072 472 I HA -0.263 3.906 4.170 -0.001 0.000 0.235 472 I C 1.881 177.927 176.117 -0.118 0.000 1.058 472 I CA 1.275 62.472 61.300 -0.173 0.000 1.320 472 I CB -1.054 36.798 38.000 -0.246 0.000 1.047 472 I HN 0.148 nan 8.210 nan 0.000 0.397 473 Y N 1.112 121.365 120.300 -0.079 0.000 2.069 473 Y HA -0.256 4.293 4.550 -0.001 0.000 0.278 473 Y C 1.477 177.321 175.900 -0.093 0.000 1.175 473 Y CA 0.701 58.739 58.100 -0.104 0.000 1.134 473 Y CB -1.415 37.015 38.460 -0.050 0.000 0.965 473 Y HN 0.145 nan 8.280 nan 0.000 0.498 474 K N 1.880 122.350 120.400 0.118 0.000 2.401 474 K HA -0.228 4.092 4.320 -0.001 0.000 0.267 474 K C -0.392 176.223 176.600 0.024 0.000 1.140 474 K CA 1.206 57.527 56.287 0.057 0.000 1.199 474 K CB -0.223 32.304 32.500 0.044 0.000 0.822 474 K HN 0.479 nan 8.250 nan 0.000 0.488 475 D N 0.927 121.346 120.400 0.033 0.000 2.802 475 D HA -0.164 4.475 4.640 -0.001 0.000 0.191 475 D C -0.120 176.222 176.300 0.070 0.000 0.962 475 D CA 0.794 54.825 54.000 0.052 0.000 1.004 475 D CB -0.811 40.035 40.800 0.075 0.000 1.055 475 D HN 0.317 nan 8.370 nan 0.000 0.451 476 L N 0.000 121.232 121.223 0.015 0.000 2.949 476 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 476 L CA 0.000 54.860 54.840 0.034 0.000 0.813 476 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502