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 2zvt_1_A DATA FIRST_RESID 203 DATA SEQUENCE QLNPESADLR ALAKHLYDSY IKSFPLTKAK ARAILTGKTT DKSPFVIYDM DATA SEQUENCE NSLMMGEDKI KFKHITPLQE QSKEVAIRIF QGSQFRSVEA 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 0.000 175.998 176.000 -0.003 0.000 1.003 203 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 203 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 204 L N 1.464 122.686 121.223 -0.003 0.000 3.136 204 L HA 0.522 4.861 4.340 -0.001 0.000 0.225 204 L C 0.395 177.265 176.870 -0.001 0.000 2.010 204 L CA -0.797 54.041 54.840 -0.003 0.000 2.244 204 L CB 0.578 42.634 42.059 -0.005 0.000 2.217 204 L HN 0.652 nan 8.230 nan 0.000 0.579 205 N N 0.683 119.382 118.700 -0.002 0.000 2.354 205 N HA 0.083 4.823 4.740 -0.001 0.000 0.246 205 N C -2.406 173.105 175.510 0.001 0.000 1.285 205 N CA -1.087 51.963 53.050 -0.000 0.000 0.925 205 N CB 0.172 38.658 38.487 -0.001 0.000 1.174 205 N HN 0.139 nan 8.380 nan 0.000 0.478 206 P HA -0.038 nan 4.420 nan 0.000 0.220 206 P C 0.745 178.047 177.300 0.003 0.000 1.148 206 P CA 1.236 64.338 63.100 0.003 0.000 0.803 206 P CB 0.278 31.979 31.700 0.003 0.000 0.782 207 E N -0.832 119.369 120.200 0.002 0.000 2.047 207 E HA -0.092 4.257 4.350 -0.001 0.000 0.191 207 E C 2.116 178.716 176.600 0.001 0.000 0.987 207 E CA 1.390 57.791 56.400 0.002 0.000 0.799 207 E CB -1.000 28.700 29.700 0.000 0.000 0.752 207 E HN 0.110 nan 8.360 nan 0.000 0.449 208 S N 0.426 116.125 115.700 -0.001 0.000 2.402 208 S HA -0.115 4.355 4.470 -0.001 0.000 0.229 208 S C 2.011 176.613 174.600 0.003 0.000 1.021 208 S CA 0.825 59.023 58.200 -0.003 0.000 0.974 208 S CB -0.284 62.913 63.200 -0.007 0.000 0.800 208 S HN 0.392 nan 8.310 nan 0.000 0.484 209 A N 2.316 125.139 122.820 0.006 0.000 1.877 209 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 209 A C 1.848 179.440 177.584 0.015 0.000 1.186 209 A CA 1.683 53.727 52.037 0.010 0.000 0.620 209 A CB -0.677 18.329 19.000 0.009 0.000 0.822 209 A HN 0.347 nan 8.150 nan 0.000 0.443 210 D N -0.036 120.371 120.400 0.012 0.000 2.144 210 D HA -0.095 4.544 4.640 -0.001 0.000 0.199 210 D C 1.913 178.225 176.300 0.021 0.000 0.984 210 D CA 0.960 54.968 54.000 0.014 0.000 0.834 210 D CB -0.254 40.551 40.800 0.008 0.000 0.955 210 D HN 0.462 nan 8.370 nan 0.000 0.465 211 L N 0.457 121.691 121.223 0.018 0.000 2.141 211 L HA -0.095 4.244 4.340 -0.001 0.000 0.209 211 L C 2.445 179.334 176.870 0.033 0.000 1.094 211 L CA 0.705 55.559 54.840 0.022 0.000 0.763 211 L CB -0.091 41.971 42.059 0.007 0.000 0.908 211 L HN -0.108 nan 8.230 nan 0.000 0.437 212 R N 0.060 120.577 120.500 0.029 0.000 2.093 212 R HA 0.043 4.383 4.340 -0.001 0.000 0.224 212 R C 2.290 178.626 176.300 0.060 0.000 1.101 212 R CA 1.217 57.340 56.100 0.038 0.000 0.979 212 R CB -0.826 29.491 30.300 0.028 0.000 0.877 212 R HN 0.287 nan 8.270 nan 0.000 0.441 213 A N 1.265 124.118 122.820 0.055 0.000 1.930 213 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 213 A C 2.147 179.793 177.584 0.103 0.000 1.175 213 A CA 1.001 53.080 52.037 0.070 0.000 0.627 213 A CB -0.468 18.559 19.000 0.044 0.000 0.815 213 A HN 0.193 nan 8.150 nan 0.000 0.443 214 L N -0.104 121.172 121.223 0.088 0.000 2.017 214 L HA -0.057 4.282 4.340 -0.001 0.000 0.208 214 L C 2.678 179.653 176.870 0.175 0.000 1.073 214 L CA 2.249 57.161 54.840 0.119 0.000 0.745 214 L CB -0.926 41.182 42.059 0.082 0.000 0.894 214 L HN 0.337 nan 8.230 nan 0.000 0.432 215 A N -0.721 122.179 122.820 0.134 0.000 1.940 215 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 215 A C 2.210 179.906 177.584 0.186 0.000 1.176 215 A CA 1.681 53.801 52.037 0.139 0.000 0.631 215 A CB -0.484 18.566 19.000 0.083 0.000 0.814 215 A HN 0.408 nan 8.150 nan 0.000 0.446 216 K N -0.664 119.844 120.400 0.180 0.000 2.057 216 K HA -0.152 4.168 4.320 -0.001 0.000 0.206 216 K C 1.901 178.627 176.600 0.211 0.000 1.050 216 K CA 1.885 58.294 56.287 0.204 0.000 0.935 216 K CB -0.870 31.721 32.500 0.152 0.000 0.715 216 K HN 0.810 nan 8.250 nan 0.000 0.439 217 H N 1.017 120.159 119.070 0.121 0.000 2.353 217 H HA 0.013 4.569 4.556 -0.001 0.000 0.300 217 H C 1.966 177.387 175.328 0.154 0.000 1.090 217 H CA 1.610 57.721 56.048 0.105 0.000 1.327 217 H CB -0.151 29.654 29.762 0.072 0.000 1.383 217 H HN 0.019 nan 8.280 nan 0.000 0.508 218 L N -0.853 120.466 121.223 0.161 0.000 2.056 218 L HA -0.158 4.182 4.340 -0.001 0.000 0.207 218 L C 2.260 179.339 176.870 0.349 0.000 1.078 218 L CA 1.215 56.195 54.840 0.234 0.000 0.749 218 L CB -0.586 41.666 42.059 0.323 0.000 0.901 218 L HN 0.344 nan 8.230 nan 0.000 0.433 219 Y N 1.246 121.619 120.300 0.122 0.000 2.181 219 Y HA -0.294 4.256 4.550 -0.000 0.000 0.288 219 Y C 2.229 178.211 175.900 0.137 0.000 1.146 219 Y CA 1.652 59.801 58.100 0.082 0.000 1.164 219 Y CB -0.529 37.947 38.460 0.025 0.000 0.982 219 Y HN 0.288 nan 8.280 nan 0.000 0.515 220 D N -0.870 119.524 120.400 -0.010 0.000 2.092 220 D HA -0.182 4.457 4.640 -0.001 0.000 0.193 220 D C 2.181 178.445 176.300 -0.061 0.000 0.994 220 D CA 2.116 56.039 54.000 -0.128 0.000 0.828 220 D CB -0.171 40.583 40.800 -0.076 0.000 0.963 220 D HN 0.303 nan 8.370 nan 0.000 0.450 221 S N -1.284 114.398 115.700 -0.030 0.000 2.382 221 S HA -0.177 4.293 4.470 -0.001 0.000 0.228 221 S C 1.681 176.388 174.600 0.179 0.000 1.027 221 S CA 0.954 59.173 58.200 0.032 0.000 0.991 221 S CB -0.623 62.567 63.200 -0.016 0.000 0.823 221 S HN 0.464 nan 8.310 nan 0.000 0.469 222 Y N 2.087 122.472 120.300 0.141 0.000 2.128 222 Y HA -0.154 4.396 4.550 -0.000 0.000 0.284 222 Y C 1.926 177.860 175.900 0.057 0.000 1.154 222 Y CA 1.514 59.649 58.100 0.057 0.000 1.149 222 Y CB -0.344 38.203 38.460 0.146 0.000 0.976 222 Y HN 0.167 nan 8.280 nan 0.000 0.505 223 I N 0.365 121.061 120.570 0.211 0.000 2.286 223 I HA -0.316 3.853 4.170 -0.001 0.000 0.248 223 I C 2.119 178.202 176.117 -0.056 0.000 1.115 223 I CA 1.668 63.002 61.300 0.057 0.000 1.392 223 I CB -0.407 37.544 38.000 -0.082 0.000 1.065 223 I HN 0.216 nan 8.210 nan 0.000 0.418 224 K N 0.191 120.542 120.400 -0.082 0.000 2.288 224 K HA -0.017 4.303 4.320 -0.001 0.000 0.201 224 K C 2.062 178.550 176.600 -0.187 0.000 1.048 224 K CA 1.131 57.353 56.287 -0.109 0.000 0.956 224 K CB 0.011 32.460 32.500 -0.085 0.000 0.746 224 K HN 0.189 nan 8.250 nan 0.000 0.461 225 S N 0.050 115.545 115.700 -0.341 0.000 2.483 225 S HA 0.136 4.605 4.470 -0.001 0.000 0.221 225 S C -0.056 174.085 174.600 -0.766 0.000 1.030 225 S CA 0.186 58.020 58.200 -0.610 0.000 0.925 225 S CB 0.209 62.877 63.200 -0.887 0.000 0.795 225 S HN 0.057 nan 8.310 nan 0.000 0.511 226 F N 1.579 121.370 119.950 -0.265 0.000 2.382 226 F HA 0.430 4.957 4.527 -0.001 0.000 0.361 226 F C -2.062 173.624 175.800 -0.189 0.000 1.109 226 F CA -2.627 55.202 58.000 -0.286 0.000 1.031 226 F CB 0.901 39.586 39.000 -0.524 0.000 1.234 226 F HN -0.103 nan 8.300 nan 0.000 0.445 227 P HA -0.158 nan 4.420 nan 0.000 0.217 227 P C 0.015 177.336 177.300 0.035 0.000 1.148 227 P CA 1.077 64.188 63.100 0.019 0.000 0.828 227 P CB 0.369 32.078 31.700 0.015 0.000 0.783 228 L N 0.191 121.441 121.223 0.046 0.000 2.366 228 L HA 0.327 4.666 4.340 -0.001 0.000 0.266 228 L C 0.234 177.133 176.870 0.048 0.000 1.010 228 L CA -0.642 54.226 54.840 0.047 0.000 0.879 228 L CB 0.173 42.258 42.059 0.045 0.000 1.228 228 L HN -0.142 nan 8.230 nan 0.000 0.439 229 T N -0.132 114.474 114.554 0.086 0.000 2.766 229 T HA 0.163 4.512 4.350 -0.001 0.000 0.295 229 T C 1.058 175.844 174.700 0.144 0.000 1.024 229 T CA -0.071 62.123 62.100 0.157 0.000 1.018 229 T CB 0.864 69.875 68.868 0.239 0.000 1.002 229 T HN 0.638 nan 8.240 nan 0.000 0.532 230 K N 0.131 120.641 120.400 0.183 0.000 2.155 230 K HA 0.021 4.341 4.320 -0.001 0.000 0.203 230 K C 2.429 179.095 176.600 0.110 0.000 1.052 230 K CA 0.943 57.311 56.287 0.135 0.000 0.948 230 K CB -0.780 31.801 32.500 0.135 0.000 0.728 230 K HN 0.704 nan 8.250 nan 0.000 0.448 231 A N 1.726 124.619 122.820 0.122 0.000 1.908 231 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 231 A C 2.051 179.682 177.584 0.078 0.000 1.181 231 A CA 1.902 53.996 52.037 0.094 0.000 0.627 231 A CB -0.487 18.580 19.000 0.112 0.000 0.818 231 A HN 0.394 nan 8.150 nan 0.000 0.445 232 K N -0.471 119.981 120.400 0.086 0.000 2.103 232 K HA 0.020 4.340 4.320 -0.001 0.000 0.204 232 K C 2.116 178.754 176.600 0.063 0.000 1.052 232 K CA 1.084 57.411 56.287 0.067 0.000 0.945 232 K CB -0.318 32.222 32.500 0.066 0.000 0.722 232 K HN 0.338 nan 8.250 nan 0.000 0.443 233 A N 1.670 124.535 122.820 0.076 0.000 1.933 233 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 233 A C 2.048 179.672 177.584 0.068 0.000 1.175 233 A CA 1.233 53.318 52.037 0.080 0.000 0.628 233 A CB -0.408 18.649 19.000 0.095 0.000 0.814 233 A HN 0.282 nan 8.150 nan 0.000 0.444 234 R N -0.663 119.873 120.500 0.060 0.000 2.115 234 R HA -0.007 4.332 4.340 -0.001 0.000 0.226 234 R C 2.438 178.753 176.300 0.024 0.000 1.100 234 R CA 1.082 57.208 56.100 0.042 0.000 0.980 234 R CB -0.499 29.825 30.300 0.040 0.000 0.875 234 R HN 0.519 nan 8.270 nan 0.000 0.445 235 A N 1.460 124.297 122.820 0.028 0.000 1.933 235 A HA -0.113 4.207 4.320 -0.001 0.000 0.218 235 A C 2.162 179.750 177.584 0.006 0.000 1.175 235 A CA 1.101 53.148 52.037 0.016 0.000 0.628 235 A CB -0.380 18.634 19.000 0.023 0.000 0.814 235 A HN 0.146 nan 8.150 nan 0.000 0.444 236 I N -0.606 119.972 120.570 0.014 0.000 2.233 236 I HA -0.204 3.966 4.170 -0.001 0.000 0.243 236 I C 2.337 178.434 176.117 -0.034 0.000 1.093 236 I CA 0.967 62.268 61.300 0.002 0.000 1.380 236 I CB -0.348 37.669 38.000 0.028 0.000 1.067 236 I HN 0.259 nan 8.210 nan 0.000 0.413 237 L N 0.493 121.700 121.223 -0.027 0.000 2.093 237 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 237 L C 2.537 179.355 176.870 -0.086 0.000 1.085 237 L CA 1.760 56.553 54.840 -0.078 0.000 0.755 237 L CB -0.886 41.167 42.059 -0.011 0.000 0.904 237 L HN 0.408 nan 8.230 nan 0.000 0.435 238 T N -2.656 111.872 114.554 -0.044 0.000 3.163 238 T HA 0.056 4.406 4.350 -0.001 0.000 0.260 238 T C 1.415 176.084 174.700 -0.052 0.000 1.156 238 T CA 0.329 62.404 62.100 -0.042 0.000 1.072 238 T CB -0.579 68.276 68.868 -0.021 0.000 0.937 238 T HN 0.471 nan 8.240 nan 0.000 0.528 239 G N 2.869 111.630 108.800 -0.066 0.000 2.422 239 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.301 239 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.301 239 G C 0.743 175.619 174.900 -0.041 0.000 0.981 239 G CA 0.973 46.035 45.100 -0.064 0.000 0.994 239 G HN 0.806 nan 8.290 nan 0.000 0.514 240 K N -0.585 119.797 120.400 -0.029 0.000 1.980 240 K HA 0.023 4.343 4.320 -0.001 0.000 0.208 240 K C 1.820 178.411 176.600 -0.016 0.000 1.043 240 K CA 1.276 57.552 56.287 -0.020 0.000 0.938 240 K CB -0.797 31.696 32.500 -0.012 0.000 0.724 240 K HN 0.674 nan 8.250 nan 0.000 0.438 241 T N -0.506 114.041 114.554 -0.011 0.000 2.726 241 T HA 0.065 4.415 4.350 -0.001 0.000 0.294 241 T C 1.077 175.773 174.700 -0.007 0.000 1.013 241 T CA 0.233 62.329 62.100 -0.007 0.000 0.996 241 T CB 1.140 70.008 68.868 -0.001 0.000 1.016 241 T HN 0.456 nan 8.240 nan 0.000 0.529 242 T N -2.783 111.769 114.554 -0.002 0.000 3.044 242 T HA 0.177 4.527 4.350 -0.001 0.000 0.260 242 T C 1.049 175.752 174.700 0.005 0.000 1.019 242 T CA 0.301 62.401 62.100 0.000 0.000 0.921 242 T CB -0.024 68.845 68.868 0.000 0.000 1.053 242 T HN 0.798 nan 8.240 nan 0.000 0.533 243 D N 1.519 121.922 120.400 0.005 0.000 2.392 243 D HA 0.024 4.664 4.640 -0.001 0.000 0.206 243 D C 1.278 177.584 176.300 0.010 0.000 1.046 243 D CA 0.083 54.088 54.000 0.008 0.000 0.865 243 D CB 0.045 40.849 40.800 0.007 0.000 0.969 243 D HN 0.326 nan 8.370 nan 0.000 0.509 244 K N 0.589 120.995 120.400 0.009 0.000 2.414 244 K HA 0.207 4.527 4.320 -0.001 0.000 0.204 244 K C 0.024 176.633 176.600 0.014 0.000 1.026 244 K CA -0.239 56.056 56.287 0.013 0.000 1.108 244 K CB 1.148 33.655 32.500 0.012 0.000 0.855 244 K HN -0.123 nan 8.250 nan 0.000 0.517 245 S N 4.229 119.936 115.700 0.013 0.000 2.546 245 S HA 0.059 4.528 4.470 -0.001 0.000 0.290 245 S C -1.757 172.869 174.600 0.042 0.000 1.262 245 S CA -0.660 57.548 58.200 0.012 0.000 1.083 245 S CB 0.044 63.251 63.200 0.012 0.000 0.859 245 S HN 0.216 nan 8.310 nan 0.000 0.495 246 P HA 0.352 nan 4.420 nan 0.000 0.284 246 P C -0.747 176.641 177.300 0.147 0.000 1.258 246 P CA -0.716 62.448 63.100 0.106 0.000 0.824 246 P CB 0.632 32.401 31.700 0.116 0.000 1.038 247 F N 2.449 122.441 119.950 0.070 0.000 2.412 247 F HA 0.292 4.818 4.527 -0.001 0.000 0.348 247 F C -0.527 175.370 175.800 0.162 0.000 1.102 247 F CA -0.264 57.789 58.000 0.089 0.000 1.196 247 F CB 0.789 39.827 39.000 0.062 0.000 1.144 247 F HN 0.005 nan 8.300 nan 0.000 0.541 248 V N 7.828 127.413 119.914 -0.549 0.000 2.394 248 V HA 0.311 4.431 4.120 -0.001 0.000 0.282 248 V C 0.129 176.072 176.094 -0.251 0.000 1.031 248 V CA -0.705 61.492 62.300 -0.171 0.000 0.881 248 V CB 1.352 33.176 31.823 0.003 0.000 0.982 248 V HN 0.571 nan 8.190 nan 0.000 0.451 249 I N 6.228 126.822 120.570 0.040 0.000 2.328 249 I HA 0.308 4.478 4.170 -0.001 0.000 0.287 249 I C 0.152 176.230 176.117 -0.065 0.000 1.012 249 I CA -0.275 61.003 61.300 -0.036 0.000 1.195 249 I CB 0.750 38.800 38.000 0.084 0.000 1.350 249 I HN 0.876 nan 8.210 nan 0.000 0.464 250 Y N 3.363 123.498 120.300 -0.275 0.000 2.563 250 Y HA 0.398 4.947 4.550 -0.001 0.000 0.250 250 Y C -0.237 175.436 175.900 -0.378 0.000 1.126 250 Y CA -0.738 57.237 58.100 -0.208 0.000 1.231 250 Y CB 0.291 38.705 38.460 -0.077 0.000 1.288 250 Y HN 0.513 nan 8.280 nan 0.000 0.537 251 D N -1.332 118.379 120.400 -1.148 0.000 2.838 251 D HA 0.126 4.765 4.640 -0.001 0.000 0.334 251 D C 0.446 176.275 176.300 -0.785 0.000 1.315 251 D CA -0.631 52.855 54.000 -0.856 0.000 0.917 251 D CB 0.528 41.003 40.800 -0.542 0.000 1.435 251 D HN -0.037 nan 8.370 nan 0.000 0.517 252 M N 0.252 119.639 119.600 -0.356 0.000 2.132 252 M HA 0.032 4.512 4.480 -0.001 0.000 0.263 252 M C 1.595 177.788 176.300 -0.178 0.000 1.065 252 M CA 1.759 56.947 55.300 -0.187 0.000 1.122 252 M CB -0.945 31.627 32.600 -0.046 0.000 1.365 252 M HN 0.550 nan 8.290 nan 0.000 0.411 253 N N -0.744 117.844 118.700 -0.187 0.000 2.270 253 N HA -0.104 4.636 4.740 -0.001 0.000 0.181 253 N C 1.495 176.944 175.510 -0.102 0.000 1.016 253 N CA 1.616 54.597 53.050 -0.116 0.000 0.870 253 N CB -0.095 38.342 38.487 -0.083 0.000 0.979 253 N HN 0.462 nan 8.380 nan 0.000 0.431 254 S N 0.004 115.558 115.700 -0.243 0.000 2.406 254 S HA -0.031 4.438 4.470 -0.001 0.000 0.228 254 S C 2.022 176.674 174.600 0.088 0.000 1.020 254 S CA 0.314 58.465 58.200 -0.081 0.000 0.965 254 S CB -0.580 62.341 63.200 -0.465 0.000 0.798 254 S HN 0.364 nan 8.310 nan 0.000 0.488 255 L N 0.557 121.710 121.223 -0.118 0.000 2.056 255 L HA 0.029 4.369 4.340 -0.001 0.000 0.207 255 L C 2.671 179.553 176.870 0.020 0.000 1.078 255 L CA 1.786 56.609 54.840 -0.029 0.000 0.749 255 L CB -0.374 41.618 42.059 -0.113 0.000 0.901 255 L HN 0.427 nan 8.230 nan 0.000 0.433 256 M N -1.022 118.567 119.600 -0.019 0.000 2.159 256 M HA -0.295 4.184 4.480 -0.001 0.000 0.263 256 M C 2.151 178.443 176.300 -0.013 0.000 1.063 256 M CA 1.891 57.182 55.300 -0.015 0.000 1.110 256 M CB 0.078 32.664 32.600 -0.024 0.000 1.374 256 M HN 0.299 nan 8.290 nan 0.000 0.411 257 M N -0.452 119.155 119.600 0.013 0.000 2.160 257 M HA 0.058 4.537 4.480 -0.001 0.000 0.264 257 M C 2.035 178.166 176.300 -0.282 0.000 1.073 257 M CA 1.715 56.978 55.300 -0.061 0.000 1.142 257 M CB -0.707 31.944 32.600 0.085 0.000 1.358 257 M HN 0.378 nan 8.290 nan 0.000 0.422 258 G N -0.452 108.221 108.800 -0.210 0.000 2.505 258 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.220 258 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.220 258 G C 1.402 176.276 174.900 -0.044 0.000 1.145 258 G CA 1.340 46.259 45.100 -0.301 0.000 0.761 258 G HN 0.517 nan 8.290 nan 0.000 0.571 259 E N -0.010 120.241 120.200 0.085 0.000 2.085 259 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 259 E C 2.161 178.769 176.600 0.014 0.000 0.994 259 E CA 1.162 57.643 56.400 0.136 0.000 0.801 259 E CB -0.099 29.625 29.700 0.039 0.000 0.743 259 E HN 0.461 nan 8.360 nan 0.000 0.453 260 D N 0.357 120.712 120.400 -0.074 0.000 2.097 260 D HA -0.150 4.490 4.640 -0.001 0.000 0.197 260 D C 1.637 177.848 176.300 -0.148 0.000 0.984 260 D CA 1.324 55.265 54.000 -0.099 0.000 0.826 260 D CB 0.178 40.917 40.800 -0.102 0.000 0.973 260 D HN -0.107 nan 8.370 nan 0.000 0.460 261 K N 0.064 120.298 120.400 -0.275 0.000 1.991 261 K HA 0.133 4.453 4.320 -0.001 0.000 0.207 261 K C 0.540 177.005 176.600 -0.225 0.000 1.045 261 K CA 0.380 56.484 56.287 -0.304 0.000 0.937 261 K CB -0.235 31.915 32.500 -0.584 0.000 0.720 261 K HN 0.186 nan 8.250 nan 0.000 0.438 262 I N 2.241 122.663 120.570 -0.247 0.000 2.634 262 I HA -0.005 4.164 4.170 -0.001 0.000 0.284 262 I C 0.569 176.561 176.117 -0.209 0.000 1.124 262 I CA -0.083 61.055 61.300 -0.270 0.000 1.417 262 I CB 0.608 38.319 38.000 -0.482 0.000 1.396 262 I HN 0.157 nan 8.210 nan 0.000 0.571 263 K N 7.108 127.369 120.400 -0.231 0.000 2.319 263 K HA 0.182 4.501 4.320 -0.001 0.000 0.237 263 K C -0.682 175.827 176.600 -0.151 0.000 1.113 263 K CA -0.514 55.693 56.287 -0.133 0.000 1.072 263 K CB -0.232 32.212 32.500 -0.093 0.000 1.734 263 K HN 0.278 nan 8.250 nan 0.000 0.429 264 F N 3.455 123.361 119.950 -0.074 0.000 2.626 264 F HA 0.019 4.546 4.527 -0.001 0.000 0.368 264 F C 0.536 176.265 175.800 -0.119 0.000 1.227 264 F CA 0.306 58.265 58.000 -0.070 0.000 1.302 264 F CB -0.258 38.700 39.000 -0.070 0.000 1.733 264 F HN 0.187 nan 8.300 nan 0.000 0.672 265 K N 2.005 122.427 120.400 0.037 0.000 1.913 265 K HA -0.174 4.145 4.320 -0.001 0.000 0.233 265 K C -0.107 176.546 176.600 0.088 0.000 1.243 265 K CA 0.392 56.704 56.287 0.042 0.000 1.381 265 K CB -1.164 31.375 32.500 0.065 0.000 0.859 265 K HN 0.505 nan 8.250 nan 0.000 0.383 266 H N 0.678 119.770 119.070 0.037 0.000 2.041 266 H HA -0.196 4.360 4.556 -0.001 0.000 0.325 266 H C 0.692 175.977 175.328 -0.072 0.000 0.902 266 H CA 0.533 56.559 56.048 -0.036 0.000 1.073 266 H CB -1.234 28.497 29.762 -0.052 0.000 1.583 266 H HN 0.609 nan 8.280 nan 0.000 0.331 267 I N -0.372 120.212 120.570 0.023 0.000 3.251 267 I HA -0.059 4.111 4.170 -0.001 0.000 0.277 267 I C 0.545 176.549 176.117 -0.188 0.000 1.268 267 I CA 1.043 62.370 61.300 0.046 0.000 1.449 267 I CB 0.222 38.310 38.000 0.146 0.000 1.083 267 I HN 0.339 nan 8.210 nan 0.000 0.464 268 T N 0.376 114.741 114.554 -0.315 0.000 3.418 268 T HA 0.314 4.664 4.350 -0.001 0.000 0.315 268 T C -2.401 172.054 174.700 -0.410 0.000 1.447 268 T CA -1.206 60.603 62.100 -0.484 0.000 1.641 268 T CB 0.471 69.199 68.868 -0.233 0.000 0.904 268 T HN -0.184 nan 8.240 nan 0.000 0.640 269 P HA -0.068 nan 4.420 nan 0.000 0.265 269 P C 0.725 177.976 177.300 -0.082 0.000 1.167 269 P CA -0.391 62.582 63.100 -0.211 0.000 0.760 269 P CB 0.378 31.915 31.700 -0.272 0.000 0.783 270 L N 2.485 123.737 121.223 0.048 0.000 4.422 270 L HA -0.279 4.060 4.340 -0.001 0.000 0.545 270 L C -0.350 176.519 176.870 -0.002 0.000 1.042 270 L CA 1.239 56.101 54.840 0.035 0.000 0.533 270 L CB -0.245 41.816 42.059 0.003 0.000 0.674 270 L HN 0.490 nan 8.230 nan 0.000 1.072 271 Q N 2.078 121.878 119.800 0.001 0.000 2.938 271 Q HA 0.056 4.396 4.340 -0.001 0.000 0.230 271 Q C -0.841 175.150 176.000 -0.014 0.000 1.008 271 Q CA -0.165 55.633 55.803 -0.009 0.000 0.925 271 Q CB 0.765 29.493 28.738 -0.018 0.000 2.116 271 Q HN 0.800 nan 8.270 nan 0.000 0.515 272 E N 0.765 120.958 120.200 -0.012 0.000 4.032 272 E HA -0.017 4.333 4.350 -0.001 0.000 0.574 272 E C -0.548 176.036 176.600 -0.027 0.000 0.258 272 E CA 0.490 56.880 56.400 -0.016 0.000 3.629 272 E CB 0.425 30.119 29.700 -0.011 0.000 2.366 272 E HN 0.505 nan 8.360 nan 0.000 0.316 273 Q N 0.098 119.884 119.800 -0.025 0.000 2.360 273 Q HA 0.345 4.684 4.340 -0.001 0.000 0.254 273 Q C -0.291 175.694 176.000 -0.026 0.000 0.975 273 Q CA -0.167 55.617 55.803 -0.031 0.000 0.912 273 Q CB 1.848 30.570 28.738 -0.026 0.000 1.212 273 Q HN 0.140 nan 8.270 nan 0.000 0.452 274 S N 2.664 118.346 115.700 -0.032 0.000 2.795 274 S HA -0.121 4.349 4.470 -0.001 0.000 0.236 274 S C 0.602 175.188 174.600 -0.025 0.000 0.973 274 S CA 0.476 58.661 58.200 -0.024 0.000 0.982 274 S CB -0.372 62.812 63.200 -0.027 0.000 0.786 274 S HN 0.806 nan 8.310 nan 0.000 0.538 275 K N 0.482 120.867 120.400 -0.024 0.000 3.426 275 K HA -0.209 4.111 4.320 -0.001 0.000 0.315 275 K C -0.765 175.821 176.600 -0.023 0.000 1.293 275 K CA 1.165 57.441 56.287 -0.018 0.000 0.955 275 K CB -0.927 31.567 32.500 -0.010 0.000 1.238 275 K HN 0.550 nan 8.250 nan 0.000 0.441 276 E N 0.156 120.331 120.200 -0.042 0.000 2.317 276 E HA 0.075 4.425 4.350 -0.001 0.000 0.270 276 E C 0.445 176.991 176.600 -0.090 0.000 0.899 276 E CA 0.219 56.583 56.400 -0.060 0.000 0.814 276 E CB 1.850 31.505 29.700 -0.075 0.000 1.296 276 E HN 0.000 nan 8.360 nan 0.000 0.404 277 V N 3.829 123.711 119.914 -0.053 0.000 2.317 277 V HA -0.344 3.776 4.120 -0.001 0.000 0.251 277 V C 1.948 177.966 176.094 -0.127 0.000 1.065 277 V CA 3.002 65.279 62.300 -0.038 0.000 1.049 277 V CB -0.222 31.639 31.823 0.064 0.000 0.651 277 V HN 0.810 nan 8.190 nan 0.000 0.450 278 A N -0.079 122.613 122.820 -0.212 0.000 1.903 278 A HA -0.240 4.080 4.320 -0.001 0.000 0.219 278 A C 2.172 179.291 177.584 -0.774 0.000 1.191 278 A CA 2.556 54.309 52.037 -0.473 0.000 0.638 278 A CB -0.698 17.998 19.000 -0.507 0.000 0.823 278 A HN 0.638 nan 8.150 nan 0.000 0.451 279 I N -1.768 118.431 120.570 -0.618 0.000 2.353 279 I HA -0.161 4.009 4.170 -0.001 0.000 0.248 279 I C 2.743 178.765 176.117 -0.158 0.000 1.119 279 I CA 0.670 61.712 61.300 -0.429 0.000 1.417 279 I CB -0.323 37.551 38.000 -0.210 0.000 1.078 279 I HN 0.191 nan 8.210 nan 0.000 0.421 280 R N 0.898 121.315 120.500 -0.138 0.000 2.073 280 R HA -0.108 4.232 4.340 -0.001 0.000 0.234 280 R C 2.187 178.441 176.300 -0.078 0.000 1.134 280 R CA 1.386 57.431 56.100 -0.091 0.000 0.952 280 R CB -0.723 29.517 30.300 -0.100 0.000 0.850 280 R HN 0.258 nan 8.270 nan 0.000 0.433 281 I N 0.150 120.675 120.570 -0.076 0.000 2.163 281 I HA -0.283 3.886 4.170 -0.001 0.000 0.243 281 I C 2.301 178.436 176.117 0.030 0.000 1.085 281 I CA 1.107 62.405 61.300 -0.003 0.000 1.347 281 I CB -1.097 36.935 38.000 0.053 0.000 1.044 281 I HN 0.018 nan 8.210 nan 0.000 0.408 282 F N 2.002 121.827 119.950 -0.208 0.000 2.075 282 F HA -0.226 4.301 4.527 -0.001 0.000 0.297 282 F C 2.778 178.551 175.800 -0.045 0.000 1.113 282 F CA 1.708 59.560 58.000 -0.246 0.000 1.218 282 F CB -0.381 38.420 39.000 -0.333 0.000 0.984 282 F HN 0.099 nan 8.300 nan 0.000 0.472 283 Q N 0.061 119.912 119.800 0.085 0.000 2.135 283 Q HA -0.174 4.166 4.340 -0.001 0.000 0.204 283 Q C 2.480 178.586 176.000 0.177 0.000 0.981 283 Q CA 1.469 57.368 55.803 0.161 0.000 0.856 283 Q CB -1.037 27.829 28.738 0.214 0.000 0.902 283 Q HN 0.614 nan 8.270 nan 0.000 0.425 284 G N 1.327 110.161 108.800 0.058 0.000 2.459 284 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.217 284 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.217 284 G C 1.614 176.571 174.900 0.095 0.000 1.183 284 G CA 1.518 46.657 45.100 0.066 0.000 0.776 284 G HN 0.515 nan 8.290 nan 0.000 0.552 285 S N 0.074 115.783 115.700 0.014 0.000 2.419 285 S HA -0.179 4.291 4.470 -0.001 0.000 0.235 285 S C 2.176 176.745 174.600 -0.053 0.000 1.019 285 S CA 1.806 60.018 58.200 0.020 0.000 0.982 285 S CB -0.378 62.854 63.200 0.054 0.000 0.789 285 S HN 0.585 nan 8.310 nan 0.000 0.490 286 Q N -0.149 119.567 119.800 -0.141 0.000 2.016 286 Q HA 0.014 4.354 4.340 -0.001 0.000 0.200 286 Q C 1.899 177.818 176.000 -0.135 0.000 0.978 286 Q CA 1.547 57.254 55.803 -0.161 0.000 0.833 286 Q CB -0.347 28.281 28.738 -0.184 0.000 0.895 286 Q HN 0.658 nan 8.270 nan 0.000 0.427 287 F N 0.735 120.641 119.950 -0.073 0.000 2.269 287 F HA -0.161 4.366 4.527 -0.001 0.000 0.301 287 F C 2.492 178.249 175.800 -0.072 0.000 1.082 287 F CA 1.003 58.964 58.000 -0.065 0.000 1.360 287 F CB -0.197 38.813 39.000 0.018 0.000 1.041 287 F HN 0.009 nan 8.300 nan 0.000 0.512 288 R N 0.523 121.100 120.500 0.128 0.000 2.090 288 R HA -0.065 4.275 4.340 -0.001 0.000 0.228 288 R C 2.075 178.363 176.300 -0.020 0.000 1.110 288 R CA 1.798 57.940 56.100 0.071 0.000 0.973 288 R CB -1.093 29.263 30.300 0.094 0.000 0.869 288 R HN 0.069 nan 8.270 nan 0.000 0.440 289 S N -0.105 115.558 115.700 -0.062 0.000 2.359 289 S HA -0.118 4.352 4.470 -0.001 0.000 0.224 289 S C 1.951 176.425 174.600 -0.210 0.000 1.035 289 S CA 1.512 59.631 58.200 -0.135 0.000 1.018 289 S CB -0.409 62.724 63.200 -0.112 0.000 0.876 289 S HN 0.179 nan 8.310 nan 0.000 0.448 290 V N 1.845 121.592 119.914 -0.279 0.000 2.282 290 V HA -0.248 3.871 4.120 -0.001 0.000 0.249 290 V C 2.472 178.440 176.094 -0.210 0.000 1.057 290 V CA 2.226 64.306 62.300 -0.367 0.000 1.032 290 V CB -0.706 30.705 31.823 -0.687 0.000 0.645 290 V HN 0.567 nan 8.190 nan 0.000 0.447 291 E N 0.300 120.428 120.200 -0.121 0.000 2.077 291 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 291 E C 2.212 178.778 176.600 -0.056 0.000 0.989 291 E CA 1.397 57.765 56.400 -0.053 0.000 0.800 291 E CB -0.256 29.447 29.700 0.004 0.000 0.746 291 E HN 0.574 nan 8.360 nan 0.000 0.452 292 A N 0.480 123.256 122.820 -0.074 0.000 1.933 292 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 292 A C 2.389 179.923 177.584 -0.083 0.000 1.175 292 A CA 1.389 53.388 52.037 -0.064 0.000 0.628 292 A CB -0.585 18.345 19.000 -0.116 0.000 0.814 292 A HN 0.239 nan 8.150 nan 0.000 0.444 293 V N -0.028 119.791 119.914 -0.157 0.000 2.407 293 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 293 V C 2.633 178.668 176.094 -0.099 0.000 1.055 293 V CA 2.225 64.424 62.300 -0.168 0.000 1.049 293 V CB -0.865 30.821 31.823 -0.227 0.000 0.662 293 V HN 0.649 nan 8.190 nan 0.000 0.455 294 Q N -0.300 119.447 119.800 -0.087 0.000 2.050 294 Q HA -0.261 4.078 4.340 -0.001 0.000 0.202 294 Q C 2.290 178.251 176.000 -0.064 0.000 0.980 294 Q CA 1.971 57.735 55.803 -0.065 0.000 0.840 294 Q CB -0.202 28.503 28.738 -0.054 0.000 0.898 294 Q HN 0.698 nan 8.270 nan 0.000 0.424 295 E N 0.592 120.762 120.200 -0.050 0.000 2.051 295 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 295 E C 1.975 178.513 176.600 -0.103 0.000 0.991 295 E CA 1.049 57.389 56.400 -0.100 0.000 0.799 295 E CB -0.105 29.616 29.700 0.036 0.000 0.748 295 E HN 0.330 nan 8.360 nan 0.000 0.449 296 I N 0.851 121.477 120.570 0.094 0.000 2.286 296 I HA -0.258 3.912 4.170 -0.001 0.000 0.248 296 I C 2.347 178.480 176.117 0.028 0.000 1.115 296 I CA 1.078 62.473 61.300 0.159 0.000 1.392 296 I CB -0.339 37.715 38.000 0.090 0.000 1.065 296 I HN 0.123 nan 8.210 nan 0.000 0.418 297 T N -0.081 114.451 114.554 -0.038 0.000 2.746 297 T HA -0.246 4.104 4.350 -0.001 0.000 0.267 297 T C 1.823 176.478 174.700 -0.074 0.000 1.039 297 T CA 1.622 63.686 62.100 -0.060 0.000 1.142 297 T CB -0.249 68.595 68.868 -0.039 0.000 0.866 297 T HN 0.456 nan 8.240 nan 0.000 0.444 298 E N -0.223 119.928 120.200 -0.082 0.000 2.077 298 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 298 E C 2.055 178.592 176.600 -0.105 0.000 0.989 298 E CA 1.038 57.380 56.400 -0.096 0.000 0.800 298 E CB -0.243 29.380 29.700 -0.129 0.000 0.746 298 E HN 0.595 nan 8.360 nan 0.000 0.452 299 Y N 1.008 121.149 120.300 -0.264 0.000 2.145 299 Y HA -0.199 4.350 4.550 -0.001 0.000 0.286 299 Y C 2.141 177.942 175.900 -0.164 0.000 1.145 299 Y CA 1.699 59.663 58.100 -0.228 0.000 1.148 299 Y CB -0.811 37.536 38.460 -0.187 0.000 0.981 299 Y HN 0.137 nan 8.280 nan 0.000 0.507 300 A N 0.533 123.168 122.820 -0.309 0.000 1.917 300 A HA -0.295 4.024 4.320 -0.001 0.000 0.219 300 A C 2.214 179.453 177.584 -0.575 0.000 1.182 300 A CA 2.342 53.988 52.037 -0.652 0.000 0.633 300 A CB -0.705 17.799 19.000 -0.826 0.000 0.819 300 A HN 0.577 nan 8.150 nan 0.000 0.448 301 K N 0.236 120.495 120.400 -0.235 0.000 2.211 301 K HA -0.119 4.201 4.320 -0.001 0.000 0.204 301 K C 2.138 178.733 176.600 -0.008 0.000 1.047 301 K CA 1.518 57.816 56.287 0.018 0.000 0.935 301 K CB -0.196 32.322 32.500 0.031 0.000 0.728 301 K HN 0.673 nan 8.250 nan 0.000 0.452 302 S N 0.558 116.179 115.700 -0.131 0.000 2.562 302 S HA 0.046 4.515 4.470 -0.001 0.000 0.221 302 S C 0.744 175.351 174.600 0.011 0.000 0.975 302 S CA -0.169 57.999 58.200 -0.053 0.000 0.918 302 S CB -0.348 62.766 63.200 -0.144 0.000 0.772 302 S HN 0.104 nan 8.310 nan 0.000 0.531 303 I N 3.294 123.776 120.570 -0.147 0.000 2.505 303 I HA 0.219 4.389 4.170 -0.001 0.000 0.287 303 I C -2.394 173.764 176.117 0.068 0.000 1.104 303 I CA -2.312 58.948 61.300 -0.067 0.000 1.387 303 I CB 0.411 38.322 38.000 -0.150 0.000 1.404 303 I HN -0.008 nan 8.210 nan 0.000 0.528 304 P HA -0.063 nan 4.420 nan 0.000 0.258 304 P C 0.887 178.217 177.300 0.051 0.000 1.172 304 P CA 0.992 64.100 63.100 0.013 0.000 0.762 304 P CB 0.405 32.079 31.700 -0.044 0.000 0.764 305 G N 2.997 111.827 108.800 0.049 0.000 2.268 305 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.240 305 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.240 305 G C 0.887 175.825 174.900 0.063 0.000 1.010 305 G CA 0.212 45.339 45.100 0.043 0.000 0.618 305 G HN 0.491 nan 8.290 nan 0.000 0.516 306 F N 2.350 122.287 119.950 -0.022 0.000 2.095 306 F HA -0.072 4.454 4.527 -0.001 0.000 0.298 306 F C 2.717 178.506 175.800 -0.018 0.000 1.104 306 F CA 3.265 61.253 58.000 -0.021 0.000 1.232 306 F CB -0.301 38.679 39.000 -0.034 0.000 0.987 306 F HN 0.516 nan 8.300 nan 0.000 0.475 307 V N -1.586 118.330 119.914 0.005 0.000 3.141 307 V HA -0.106 4.013 4.120 -0.001 0.000 0.265 307 V C 1.572 177.591 176.094 -0.126 0.000 1.126 307 V CA 1.735 63.980 62.300 -0.092 0.000 1.141 307 V CB -1.037 30.812 31.823 0.044 0.000 0.743 307 V HN 0.396 nan 8.190 nan 0.000 0.492 308 N N 0.665 119.304 118.700 -0.102 0.000 2.446 308 N HA 0.211 4.951 4.740 -0.001 0.000 0.179 308 N C 0.768 176.210 175.510 -0.114 0.000 1.054 308 N CA 0.278 53.278 53.050 -0.082 0.000 0.905 308 N CB 0.193 38.652 38.487 -0.046 0.000 0.973 308 N HN 0.471 nan 8.380 nan 0.000 0.448 309 L N 1.023 122.135 121.223 -0.186 0.000 2.474 309 L HA 0.043 4.382 4.340 -0.001 0.000 0.259 309 L C 1.066 177.835 176.870 -0.169 0.000 1.232 309 L CA -0.315 54.416 54.840 -0.183 0.000 0.821 309 L CB 0.283 42.184 42.059 -0.263 0.000 1.108 309 L HN 0.078 nan 8.230 nan 0.000 0.495 310 D N 0.585 120.911 120.400 -0.124 0.000 2.488 310 D HA -0.063 4.576 4.640 -0.001 0.000 0.238 310 D C 0.884 177.113 176.300 -0.118 0.000 1.138 310 D CA -0.140 53.803 54.000 -0.095 0.000 0.873 310 D CB 1.169 41.931 40.800 -0.064 0.000 1.183 310 D HN 0.315 nan 8.370 nan 0.000 0.458 311 L N 4.935 126.102 121.223 -0.093 0.000 2.013 311 L HA -0.261 4.079 4.340 -0.001 0.000 0.212 311 L C 1.959 178.790 176.870 -0.064 0.000 1.073 311 L CA 1.878 56.666 54.840 -0.086 0.000 0.753 311 L CB -0.622 41.405 42.059 -0.053 0.000 0.890 311 L HN 0.543 nan 8.230 nan 0.000 0.432 312 N N -0.857 117.818 118.700 -0.042 0.000 2.166 312 N HA -0.185 4.555 4.740 -0.001 0.000 0.186 312 N C 1.369 176.872 175.510 -0.011 0.000 1.019 312 N CA 1.369 54.408 53.050 -0.017 0.000 0.856 312 N CB -0.184 38.298 38.487 -0.008 0.000 0.993 312 N HN 0.334 nan 8.380 nan 0.000 0.426 313 D N 0.450 120.828 120.400 -0.037 0.000 2.183 313 D HA -0.089 4.550 4.640 -0.001 0.000 0.203 313 D C 1.806 178.083 176.300 -0.038 0.000 0.969 313 D CA 0.739 54.723 54.000 -0.028 0.000 0.842 313 D CB -0.166 40.603 40.800 -0.050 0.000 0.957 313 D HN 0.378 nan 8.370 nan 0.000 0.484 314 Q N 0.123 119.842 119.800 -0.134 0.000 2.096 314 Q HA -0.102 4.238 4.340 -0.001 0.000 0.204 314 Q C 2.306 178.359 176.000 0.089 0.000 0.982 314 Q CA 0.948 56.633 55.803 -0.197 0.000 0.850 314 Q CB 0.020 28.543 28.738 -0.359 0.000 0.901 314 Q HN 0.168 nan 8.270 nan 0.000 0.422 315 V N 0.485 120.429 119.914 0.049 0.000 2.427 315 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 315 V C 2.161 178.314 176.094 0.099 0.000 1.051 315 V CA 2.089 64.432 62.300 0.072 0.000 1.048 315 V CB -0.745 31.099 31.823 0.035 0.000 0.666 315 V HN 0.432 nan 8.190 nan 0.000 0.456 316 T N 0.461 115.083 114.554 0.113 0.000 2.746 316 T HA -0.111 4.239 4.350 -0.001 0.000 0.267 316 T C 1.896 176.754 174.700 0.263 0.000 1.039 316 T CA 1.466 63.683 62.100 0.195 0.000 1.142 316 T CB -0.280 68.684 68.868 0.160 0.000 0.866 316 T HN 0.294 nan 8.240 nan 0.000 0.444 317 L N 0.327 121.675 121.223 0.209 0.000 2.046 317 L HA -0.048 4.291 4.340 -0.001 0.000 0.208 317 L C 2.474 179.462 176.870 0.198 0.000 1.077 317 L CA 1.128 56.103 54.840 0.225 0.000 0.747 317 L CB -0.564 41.668 42.059 0.288 0.000 0.896 317 L HN 0.254 nan 8.230 nan 0.000 0.432 318 L N -0.294 121.039 121.223 0.183 0.000 2.056 318 L HA -0.210 4.130 4.340 -0.001 0.000 0.207 318 L C 2.719 179.602 176.870 0.022 0.000 1.078 318 L CA 1.157 56.047 54.840 0.084 0.000 0.749 318 L CB -0.477 41.633 42.059 0.085 0.000 0.901 318 L HN 0.254 nan 8.230 nan 0.000 0.433 319 K N -0.047 120.366 120.400 0.021 0.000 2.044 319 K HA -0.239 4.081 4.320 -0.001 0.000 0.210 319 K C 1.957 178.447 176.600 -0.183 0.000 1.049 319 K CA 1.973 58.190 56.287 -0.116 0.000 0.927 319 K CB -0.170 32.229 32.500 -0.168 0.000 0.713 319 K HN 0.232 nan 8.250 nan 0.000 0.443 320 Y N -1.081 119.235 120.300 0.027 0.000 2.510 320 Y HA 0.157 4.707 4.550 -0.001 0.000 0.273 320 Y C 2.206 178.115 175.900 0.015 0.000 1.119 320 Y CA 0.622 58.743 58.100 0.034 0.000 1.286 320 Y CB 0.403 38.883 38.460 0.034 0.000 1.061 320 Y HN 0.201 nan 8.280 nan 0.000 0.542 321 G N -0.392 108.481 108.800 0.121 0.000 2.545 321 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.212 321 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.212 321 G C 1.690 176.558 174.900 -0.053 0.000 1.144 321 G CA 0.836 45.956 45.100 0.034 0.000 0.813 321 G HN 0.283 nan 8.290 nan 0.000 0.531 322 V N -1.622 118.230 119.914 -0.103 0.000 2.332 322 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 322 V C 2.310 178.185 176.094 -0.365 0.000 1.055 322 V CA 2.240 64.403 62.300 -0.230 0.000 1.038 322 V CB -1.110 30.534 31.823 -0.299 0.000 0.651 322 V HN 0.368 nan 8.190 nan 0.000 0.450 323 H N 0.644 119.569 119.070 -0.243 0.000 2.389 323 H HA -0.018 4.537 4.556 -0.001 0.000 0.299 323 H C 2.450 177.534 175.328 -0.406 0.000 1.081 323 H CA 2.002 57.813 56.048 -0.396 0.000 1.345 323 H CB 0.044 29.658 29.762 -0.247 0.000 1.393 323 H HN 0.634 nan 8.280 nan 0.000 0.520 324 E N 0.353 120.498 120.200 -0.092 0.000 2.110 324 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 324 E C 2.237 178.741 176.600 -0.160 0.000 0.988 324 E CA 0.731 57.080 56.400 -0.085 0.000 0.804 324 E CB 0.068 29.739 29.700 -0.048 0.000 0.745 324 E HN 0.422 nan 8.360 nan 0.000 0.458 325 I N 0.696 121.153 120.570 -0.188 0.000 2.286 325 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 325 I C 2.306 178.286 176.117 -0.229 0.000 1.104 325 I CA 0.760 61.952 61.300 -0.181 0.000 1.397 325 I CB -0.117 37.794 38.000 -0.147 0.000 1.072 325 I HN 0.095 nan 8.210 nan 0.000 0.417 326 I N 0.038 120.396 120.570 -0.354 0.000 2.208 326 I HA -0.354 3.815 4.170 -0.001 0.000 0.245 326 I C 2.318 178.256 176.117 -0.299 0.000 1.097 326 I CA 1.975 63.029 61.300 -0.410 0.000 1.363 326 I CB -0.366 37.250 38.000 -0.640 0.000 1.051 326 I HN 0.211 nan 8.210 nan 0.000 0.413 327 Y N -0.061 120.162 120.300 -0.128 0.000 2.314 327 Y HA -0.184 4.365 4.550 -0.001 0.000 0.293 327 Y C 2.796 178.636 175.900 -0.100 0.000 1.129 327 Y CA 0.783 58.796 58.100 -0.144 0.000 1.201 327 Y CB -0.426 37.881 38.460 -0.256 0.000 0.999 327 Y HN 0.113 nan 8.280 nan 0.000 0.541 328 T N 0.425 114.971 114.554 -0.014 0.000 2.674 328 T HA -0.198 4.152 4.350 -0.001 0.000 0.265 328 T C 1.800 176.525 174.700 0.042 0.000 1.039 328 T CA 1.560 63.646 62.100 -0.023 0.000 1.150 328 T CB -0.282 68.589 68.868 0.005 0.000 0.864 328 T HN 0.303 nan 8.240 nan 0.000 0.427 329 M N 0.313 119.907 119.600 -0.010 0.000 2.319 329 M HA 0.076 4.555 4.480 -0.001 0.000 0.265 329 M C 2.194 178.503 176.300 0.015 0.000 1.068 329 M CA 0.732 56.017 55.300 -0.024 0.000 1.118 329 M CB -0.404 32.070 32.600 -0.210 0.000 1.395 329 M HN 0.139 nan 8.290 nan 0.000 0.435 330 L N 1.168 122.410 121.223 0.032 0.000 2.083 330 L HA -0.090 4.249 4.340 -0.001 0.000 0.209 330 L C 2.582 179.502 176.870 0.083 0.000 1.083 330 L CA 1.931 56.804 54.840 0.055 0.000 0.752 330 L CB -0.804 41.311 42.059 0.093 0.000 0.899 330 L HN 0.224 nan 8.230 nan 0.000 0.433 331 A N -1.453 121.448 122.820 0.134 0.000 1.986 331 A HA -0.235 4.085 4.320 -0.001 0.000 0.220 331 A C 2.369 180.046 177.584 0.155 0.000 1.171 331 A CA 2.035 54.166 52.037 0.157 0.000 0.640 331 A CB -0.926 18.196 19.000 0.204 0.000 0.811 331 A HN 0.553 nan 8.150 nan 0.000 0.451 332 S N -0.156 115.634 115.700 0.149 0.000 2.419 332 S HA -0.052 4.418 4.470 -0.001 0.000 0.233 332 S C 1.394 176.068 174.600 0.124 0.000 1.016 332 S CA 1.347 59.628 58.200 0.135 0.000 0.974 332 S CB -0.325 62.948 63.200 0.122 0.000 0.786 332 S HN 0.577 nan 8.310 nan 0.000 0.492 333 L N -0.049 121.245 121.223 0.119 0.000 2.592 333 L HA 0.323 4.663 4.340 -0.001 0.000 0.227 333 L C 0.303 177.289 176.870 0.193 0.000 1.127 333 L CA 0.114 55.038 54.840 0.140 0.000 0.884 333 L CB -0.469 41.657 42.059 0.112 0.000 1.065 333 L HN 0.258 nan 8.230 nan 0.000 0.457 334 M N 0.609 120.322 119.600 0.189 0.000 2.724 334 M HA 0.387 4.866 4.480 -0.001 0.000 0.310 334 M C -0.813 175.650 176.300 0.271 0.000 1.217 334 M CA -0.591 54.869 55.300 0.267 0.000 0.894 334 M CB 2.170 34.898 32.600 0.214 0.000 1.719 334 M HN 0.026 nan 8.290 nan 0.000 0.479 335 N N -0.524 118.377 118.700 0.336 0.000 2.525 335 N HA 0.281 5.021 4.740 -0.001 0.000 0.270 335 N C -0.449 175.204 175.510 0.238 0.000 1.321 335 N CA -1.172 52.021 53.050 0.238 0.000 0.797 335 N CB 0.706 39.314 38.487 0.202 0.000 1.529 335 N HN 0.657 nan 8.380 nan 0.000 0.491 336 K N -1.186 119.297 120.400 0.138 0.000 2.442 336 K HA -0.140 4.179 4.320 -0.001 0.000 0.200 336 K C -0.525 176.053 176.600 -0.037 0.000 1.045 336 K CA 1.566 57.891 56.287 0.063 0.000 0.937 336 K CB -0.204 32.316 32.500 0.033 0.000 0.757 336 K HN 0.459 nan 8.250 nan 0.000 0.474 337 D N 0.076 120.504 120.400 0.047 0.000 2.407 337 D HA 0.183 4.822 4.640 -0.001 0.000 0.208 337 D C 0.650 176.946 176.300 -0.007 0.000 1.083 337 D CA 0.730 54.743 54.000 0.022 0.000 0.844 337 D CB 1.272 42.158 40.800 0.144 0.000 0.967 337 D HN 0.447 nan 8.370 nan 0.000 0.506 338 G N -0.417 108.423 108.800 0.067 0.000 2.321 338 G HA2 0.365 4.325 3.960 -0.001 0.000 0.296 338 G HA3 0.365 4.325 3.960 -0.001 0.000 0.296 338 G C -2.100 172.874 174.900 0.124 0.000 1.287 338 G CA -0.367 44.611 45.100 -0.203 0.000 0.846 338 G HN 0.026 nan 8.290 nan 0.000 0.508 339 V N 0.193 119.983 119.914 -0.207 0.000 2.789 339 V HA 0.721 4.840 4.120 -0.001 0.000 0.311 339 V C -0.288 175.834 176.094 0.047 0.000 1.073 339 V CA -0.912 61.422 62.300 0.056 0.000 0.921 339 V CB 1.581 33.435 31.823 0.050 0.000 1.009 339 V HN 0.800 nan 8.190 nan 0.000 0.426 340 L N 6.792 128.165 121.223 0.250 0.000 2.426 340 L HA 0.500 4.840 4.340 -0.001 0.000 0.271 340 L C 0.049 177.029 176.870 0.182 0.000 1.169 340 L CA 0.049 55.056 54.840 0.279 0.000 0.836 340 L CB 0.945 43.150 42.059 0.243 0.000 1.112 340 L HN 0.689 nan 8.230 nan 0.000 0.465 341 I N -1.719 118.963 120.570 0.186 0.000 2.969 341 I HA 0.478 4.648 4.170 -0.001 0.000 0.307 341 I C -0.005 176.168 176.117 0.094 0.000 1.149 341 I CA -0.882 60.527 61.300 0.180 0.000 1.008 341 I CB 2.151 40.327 38.000 0.293 0.000 1.232 341 I HN 0.560 nan 8.210 nan 0.000 0.435 342 S N 2.572 118.315 115.700 0.072 0.000 3.697 342 S HA -0.153 4.317 4.470 -0.001 0.000 0.388 342 S C 0.350 174.932 174.600 -0.029 0.000 0.941 342 S CA 1.200 59.365 58.200 -0.059 0.000 1.247 342 S CB -1.515 61.455 63.200 -0.383 0.000 0.904 342 S HN 0.962 nan 8.310 nan 0.000 0.518 343 E N -1.610 118.604 120.200 0.025 0.000 2.440 343 E HA -0.317 4.032 4.350 -0.001 0.000 0.246 343 E C 1.048 177.669 176.600 0.035 0.000 1.165 343 E CA 0.996 57.414 56.400 0.029 0.000 0.726 343 E CB -1.979 27.730 29.700 0.014 0.000 1.271 343 E HN 1.721 nan 8.360 nan 0.000 0.397 344 G N -0.218 108.617 108.800 0.058 0.000 2.176 344 G HA2 -0.413 3.546 3.960 -0.001 0.000 0.253 344 G HA3 -0.413 3.546 3.960 -0.001 0.000 0.253 344 G C 0.784 175.723 174.900 0.065 0.000 0.979 344 G CA 0.631 45.777 45.100 0.077 0.000 0.641 344 G HN 0.417 nan 8.290 nan 0.000 0.530 345 Q N -0.103 119.709 119.800 0.020 0.000 2.224 345 Q HA 0.255 4.594 4.340 -0.001 0.000 0.203 345 Q C 1.603 177.637 176.000 0.058 0.000 0.970 345 Q CA 1.090 56.893 55.803 0.001 0.000 0.865 345 Q CB 0.122 28.805 28.738 -0.092 0.000 0.922 345 Q HN 0.698 nan 8.270 nan 0.000 0.445 346 G N -0.612 108.240 108.800 0.087 0.000 2.730 346 G HA2 0.530 4.490 3.960 -0.001 0.000 0.289 346 G HA3 0.530 4.490 3.960 -0.001 0.000 0.289 346 G C -1.954 173.134 174.900 0.313 0.000 1.341 346 G CA -0.552 44.674 45.100 0.209 0.000 0.932 346 G HN 0.095 nan 8.290 nan 0.000 0.481 347 F N 0.658 120.701 119.950 0.156 0.000 2.617 347 F HA 0.644 5.171 4.527 -0.001 0.000 0.325 347 F C -0.518 175.389 175.800 0.178 0.000 1.179 347 F CA -1.003 57.085 58.000 0.146 0.000 0.965 347 F CB 2.089 41.145 39.000 0.093 0.000 1.232 347 F HN 0.427 nan 8.300 nan 0.000 0.461 348 M N 6.385 125.845 119.600 -0.233 0.000 2.180 348 M HA 0.344 4.823 4.480 -0.001 0.000 0.350 348 M C -0.137 175.961 176.300 -0.336 0.000 1.125 348 M CA -0.501 54.749 55.300 -0.083 0.000 1.031 348 M CB 1.304 33.987 32.600 0.138 0.000 1.623 348 M HN 0.791 nan 8.290 nan 0.000 0.451 349 T N 1.129 115.622 114.554 -0.101 0.000 2.900 349 T HA 0.178 4.528 4.350 -0.001 0.000 0.307 349 T C 0.951 175.613 174.700 -0.064 0.000 1.065 349 T CA -0.446 61.599 62.100 -0.091 0.000 1.105 349 T CB 1.032 69.968 68.868 0.114 0.000 0.979 349 T HN 0.921 nan 8.240 nan 0.000 0.544 350 R N 0.635 120.985 120.500 -0.251 0.000 2.120 350 R HA -0.103 4.237 4.340 -0.001 0.000 0.234 350 R C 1.923 178.099 176.300 -0.207 0.000 1.123 350 R CA 1.217 57.027 56.100 -0.483 0.000 0.975 350 R CB -0.084 29.653 30.300 -0.939 0.000 0.866 350 R HN 0.719 nan 8.270 nan 0.000 0.446 351 E N -0.006 120.145 120.200 -0.082 0.000 2.107 351 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 351 E C 1.605 178.258 176.600 0.088 0.000 0.982 351 E CA 0.697 57.098 56.400 0.001 0.000 0.809 351 E CB -0.339 29.383 29.700 0.037 0.000 0.756 351 E HN 0.293 nan 8.360 nan 0.000 0.459 352 F N 1.787 121.740 119.950 0.005 0.000 2.075 352 F HA -0.155 4.371 4.527 -0.001 0.000 0.297 352 F C 2.063 177.887 175.800 0.039 0.000 1.113 352 F CA 1.151 59.169 58.000 0.031 0.000 1.218 352 F CB -0.630 38.393 39.000 0.037 0.000 0.984 352 F HN -0.092 nan 8.300 nan 0.000 0.472 353 L N 0.430 121.510 121.223 -0.239 0.000 1.970 353 L HA -0.268 4.072 4.340 -0.001 0.000 0.212 353 L C 2.533 179.309 176.870 -0.157 0.000 1.071 353 L CA 2.006 56.681 54.840 -0.277 0.000 0.751 353 L CB -0.844 41.158 42.059 -0.094 0.000 0.889 353 L HN 0.053 nan 8.230 nan 0.000 0.432 354 K N -0.057 120.294 120.400 -0.082 0.000 2.520 354 K HA -0.145 4.175 4.320 -0.001 0.000 0.197 354 K C 1.392 177.977 176.600 -0.025 0.000 1.044 354 K CA 1.276 57.539 56.287 -0.040 0.000 0.938 354 K CB 0.012 32.488 32.500 -0.041 0.000 0.767 354 K HN 0.420 nan 8.250 nan 0.000 0.481 355 S N -1.184 114.486 115.700 -0.050 0.000 2.650 355 S HA 0.159 4.629 4.470 -0.001 0.000 0.240 355 S C 1.358 175.937 174.600 -0.035 0.000 1.007 355 S CA -0.560 57.631 58.200 -0.015 0.000 0.984 355 S CB 0.017 63.238 63.200 0.035 0.000 0.910 355 S HN 0.133 nan 8.310 nan 0.000 0.509 356 L N 0.830 122.003 121.223 -0.084 0.000 1.933 356 L HA 0.105 4.445 4.340 -0.001 0.000 0.220 356 L C 1.437 178.329 176.870 0.038 0.000 1.078 356 L CA 1.250 56.051 54.840 -0.065 0.000 0.773 356 L CB -0.265 41.785 42.059 -0.014 0.000 0.890 356 L HN 0.410 nan 8.230 nan 0.000 0.434 357 R N -2.031 118.532 120.500 0.106 0.000 3.737 357 R HA 0.030 4.370 4.340 -0.001 0.000 0.240 357 R C 0.052 176.415 176.300 0.105 0.000 1.044 357 R CA -0.520 55.648 56.100 0.114 0.000 1.164 357 R CB 0.864 31.256 30.300 0.154 0.000 1.244 357 R HN -0.101 nan 8.270 nan 0.000 0.537 358 K N 1.818 122.239 120.400 0.036 0.000 2.384 358 K HA -0.275 4.045 4.320 -0.001 0.000 0.197 358 K C -1.249 175.303 176.600 -0.080 0.000 0.769 358 K CA 2.949 59.224 56.287 -0.020 0.000 1.051 358 K CB -1.663 30.815 32.500 -0.037 0.000 1.156 358 K HN 0.483 nan 8.250 nan 0.000 0.594 359 P HA 0.002 nan 4.420 nan 0.000 0.214 359 P C 1.301 178.384 177.300 -0.361 0.000 1.162 359 P CA 1.209 64.071 63.100 -0.397 0.000 0.871 359 P CB -0.013 31.257 31.700 -0.717 0.000 0.783 360 F N -0.122 119.796 119.950 -0.053 0.000 2.234 360 F HA 0.044 4.570 4.527 -0.001 0.000 0.299 360 F C 2.491 178.443 175.800 0.254 0.000 1.087 360 F CA 1.125 59.178 58.000 0.089 0.000 1.340 360 F CB -1.810 37.196 39.000 0.011 0.000 1.031 360 F HN -0.084 nan 8.300 nan 0.000 0.500 361 G N -0.314 108.644 108.800 0.263 0.000 2.605 361 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.222 361 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.222 361 G C 0.709 175.669 174.900 0.101 0.000 1.092 361 G CA 1.551 46.736 45.100 0.141 0.000 0.730 361 G HN 0.352 nan 8.290 nan 0.000 0.588 362 D N -0.950 119.525 120.400 0.124 0.000 2.620 362 D HA 0.092 4.732 4.640 -0.001 0.000 0.260 362 D C 1.252 177.606 176.300 0.090 0.000 1.367 362 D CA -0.519 53.518 54.000 0.063 0.000 0.805 362 D CB -0.329 40.486 40.800 0.026 0.000 1.096 362 D HN 0.484 nan 8.370 nan 0.000 0.488 363 F N -0.437 119.546 119.950 0.054 0.000 2.558 363 F HA 0.144 4.670 4.527 -0.001 0.000 0.298 363 F C 1.519 177.369 175.800 0.083 0.000 1.119 363 F CA 0.562 58.599 58.000 0.061 0.000 1.451 363 F CB 0.048 39.142 39.000 0.156 0.000 1.091 363 F HN -0.199 nan 8.300 nan 0.000 0.563 364 M N 0.056 119.320 119.600 -0.560 0.000 2.421 364 M HA 0.107 4.587 4.480 -0.001 0.000 0.258 364 M C 1.762 178.003 176.300 -0.099 0.000 1.122 364 M CA 0.324 55.351 55.300 -0.456 0.000 1.078 364 M CB -0.549 31.680 32.600 -0.619 0.000 1.380 364 M HN 0.117 nan 8.290 nan 0.000 0.499 365 E N 1.004 121.225 120.200 0.035 0.000 2.049 365 E HA -0.174 4.175 4.350 -0.001 0.000 0.198 365 E C -0.689 175.977 176.600 0.110 0.000 1.007 365 E CA 1.734 58.224 56.400 0.151 0.000 0.809 365 E CB -1.651 28.090 29.700 0.068 0.000 0.749 365 E HN 0.291 nan 8.360 nan 0.000 0.450 366 P HA -0.136 nan 4.420 nan 0.000 0.218 366 P C 1.080 178.375 177.300 -0.008 0.000 1.148 366 P CA 1.582 64.682 63.100 0.001 0.000 0.822 366 P CB 0.058 31.727 31.700 -0.052 0.000 0.784 367 K N -1.495 118.839 120.400 -0.110 0.000 2.057 367 K HA -0.053 4.266 4.320 -0.001 0.000 0.206 367 K C 1.751 178.344 176.600 -0.011 0.000 1.050 367 K CA 1.312 57.507 56.287 -0.154 0.000 0.935 367 K CB -1.149 31.145 32.500 -0.343 0.000 0.715 367 K HN 0.066 nan 8.250 nan 0.000 0.439 368 F N 1.924 121.889 119.950 0.026 0.000 2.134 368 F HA -0.145 4.381 4.527 -0.001 0.000 0.299 368 F C 2.017 177.852 175.800 0.059 0.000 1.097 368 F CA 1.358 59.381 58.000 0.039 0.000 1.264 368 F CB -0.348 38.652 39.000 0.000 0.000 1.001 368 F HN 0.120 nan 8.300 nan 0.000 0.479 369 E N -0.753 119.595 120.200 0.246 0.000 2.110 369 E HA -0.253 4.097 4.350 -0.001 0.000 0.193 369 E C 2.129 178.833 176.600 0.174 0.000 0.988 369 E CA 1.456 57.958 56.400 0.170 0.000 0.804 369 E CB -0.542 29.236 29.700 0.131 0.000 0.745 369 E HN 0.432 nan 8.360 nan 0.000 0.458 370 F N 1.756 121.738 119.950 0.053 0.000 2.084 370 F HA -0.095 4.432 4.527 -0.000 0.000 0.296 370 F C 2.329 178.194 175.800 0.109 0.000 1.111 370 F CA 1.343 59.375 58.000 0.052 0.000 1.224 370 F CB -0.532 38.458 39.000 -0.017 0.000 0.991 370 F HN -0.073 nan 8.300 nan 0.000 0.471 371 A N 0.366 123.202 122.820 0.027 0.000 1.892 371 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 371 A C 2.299 179.877 177.584 -0.010 0.000 1.188 371 A CA 2.597 54.627 52.037 -0.013 0.000 0.631 371 A CB -1.554 17.521 19.000 0.126 0.000 0.822 371 A HN 0.320 nan 8.150 nan 0.000 0.447 372 V N -0.296 119.648 119.914 0.051 0.000 2.332 372 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 372 V C 2.544 178.626 176.094 -0.020 0.000 1.055 372 V CA 2.479 64.803 62.300 0.040 0.000 1.038 372 V CB -0.701 31.160 31.823 0.064 0.000 0.651 372 V HN 0.435 nan 8.190 nan 0.000 0.450 373 K N -0.384 119.983 120.400 -0.055 0.000 2.007 373 K HA -0.027 4.293 4.320 -0.001 0.000 0.206 373 K C 1.882 178.404 176.600 -0.130 0.000 1.047 373 K CA 1.337 57.579 56.287 -0.075 0.000 0.937 373 K CB -0.850 31.622 32.500 -0.047 0.000 0.718 373 K HN 0.352 nan 8.250 nan 0.000 0.438 374 F N 2.271 121.946 119.950 -0.458 0.000 2.091 374 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 374 F C 1.545 177.187 175.800 -0.264 0.000 1.103 374 F CA 1.567 59.276 58.000 -0.486 0.000 1.228 374 F CB -0.316 38.137 39.000 -0.912 0.000 0.984 374 F HN 0.116 nan 8.300 nan 0.000 0.477 375 N N 0.527 119.173 118.700 -0.090 0.000 2.348 375 N HA -0.138 4.601 4.740 -0.001 0.000 0.185 375 N C 1.890 177.319 175.510 -0.135 0.000 1.019 375 N CA 1.089 54.087 53.050 -0.087 0.000 0.880 375 N CB -0.667 37.825 38.487 0.009 0.000 0.965 375 N HN 0.411 nan 8.380 nan 0.000 0.437 376 A N 0.785 123.522 122.820 -0.139 0.000 2.019 376 A HA -0.037 4.283 4.320 -0.001 0.000 0.219 376 A C 2.143 179.631 177.584 -0.160 0.000 1.164 376 A CA 0.681 52.648 52.037 -0.117 0.000 0.644 376 A CB -0.545 18.398 19.000 -0.094 0.000 0.805 376 A HN 0.252 nan 8.150 nan 0.000 0.449 377 L N -1.091 119.970 121.223 -0.270 0.000 2.456 377 L HA -0.087 4.253 4.340 -0.001 0.000 0.224 377 L C 0.410 177.137 176.870 -0.237 0.000 1.148 377 L CA 0.780 55.433 54.840 -0.312 0.000 0.825 377 L CB -0.713 41.026 42.059 -0.534 0.000 0.937 377 L HN 0.478 nan 8.230 nan 0.000 0.450 378 E N 0.487 120.578 120.200 -0.181 0.000 2.360 378 E HA -0.213 4.137 4.350 -0.001 0.000 0.238 378 E C -0.273 176.311 176.600 -0.027 0.000 1.186 378 E CA 0.001 56.354 56.400 -0.078 0.000 0.719 378 E CB -1.423 28.267 29.700 -0.017 0.000 1.236 378 E HN 0.445 nan 8.360 nan 0.000 0.386 379 L N 0.875 122.015 121.223 -0.138 0.000 2.436 379 L HA 0.295 4.634 4.340 -0.001 0.000 0.265 379 L C 0.884 177.748 176.870 -0.010 0.000 1.168 379 L CA -0.300 54.489 54.840 -0.085 0.000 0.815 379 L CB 0.372 42.288 42.059 -0.239 0.000 1.109 379 L HN 0.135 nan 8.230 nan 0.000 0.462 380 D N -1.513 118.890 120.400 0.005 0.000 2.525 380 D HA 0.154 4.793 4.640 -0.001 0.000 0.249 380 D C 0.233 176.471 176.300 -0.104 0.000 1.072 380 D CA -0.679 53.301 54.000 -0.033 0.000 1.067 380 D CB 0.715 41.480 40.800 -0.059 0.000 1.282 380 D HN 0.345 nan 8.370 nan 0.000 0.587 381 D N -0.405 119.927 120.400 -0.114 0.000 2.133 381 D HA -0.203 4.436 4.640 -0.001 0.000 0.195 381 D C 1.940 177.891 176.300 -0.583 0.000 0.997 381 D CA 2.194 56.038 54.000 -0.260 0.000 0.840 381 D CB -0.203 40.648 40.800 0.085 0.000 0.947 381 D HN 0.516 nan 8.370 nan 0.000 0.452 382 S N 0.952 116.208 115.700 -0.740 0.000 2.383 382 S HA -0.170 4.299 4.470 -0.001 0.000 0.229 382 S C 1.475 175.860 174.600 -0.358 0.000 1.030 382 S CA 1.139 58.822 58.200 -0.863 0.000 1.002 382 S CB -0.098 62.633 63.200 -0.782 0.000 0.829 382 S HN 0.125 nan 8.310 nan 0.000 0.467 383 D N 2.006 122.277 120.400 -0.214 0.000 2.120 383 D HA 0.069 4.708 4.640 -0.001 0.000 0.202 383 D C 2.119 178.408 176.300 -0.018 0.000 0.972 383 D CA 0.952 54.906 54.000 -0.077 0.000 0.837 383 D CB -0.517 40.248 40.800 -0.059 0.000 0.989 383 D HN 0.375 nan 8.370 nan 0.000 0.469 384 L N 1.194 122.384 121.223 -0.055 0.000 2.079 384 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 384 L C 2.630 179.522 176.870 0.037 0.000 1.081 384 L CA 1.054 55.940 54.840 0.076 0.000 0.752 384 L CB -0.485 41.612 42.059 0.063 0.000 0.896 384 L HN -0.026 nan 8.230 nan 0.000 0.433 385 A N 0.451 123.132 122.820 -0.232 0.000 1.908 385 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 385 A C 2.199 179.920 177.584 0.229 0.000 1.181 385 A CA 1.828 53.828 52.037 -0.062 0.000 0.627 385 A CB -0.646 18.307 19.000 -0.078 0.000 0.818 385 A HN 0.411 nan 8.150 nan 0.000 0.445 386 I N -2.269 118.411 120.570 0.185 0.000 2.406 386 I HA -0.123 4.046 4.170 -0.001 0.000 0.249 386 I C 2.328 178.611 176.117 0.277 0.000 1.122 386 I CA 1.045 62.484 61.300 0.232 0.000 1.431 386 I CB -0.371 37.736 38.000 0.178 0.000 1.087 386 I HN 0.390 nan 8.210 nan 0.000 0.424 387 F N 2.266 122.295 119.950 0.132 0.000 2.102 387 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 387 F C 2.245 178.140 175.800 0.158 0.000 1.105 387 F CA 1.544 59.633 58.000 0.149 0.000 1.239 387 F CB -0.352 38.741 39.000 0.156 0.000 0.991 387 F HN -0.103 nan 8.300 nan 0.000 0.474 388 I N 0.145 120.750 120.570 0.059 0.000 2.361 388 I HA -0.272 3.897 4.170 -0.001 0.000 0.251 388 I C 2.633 178.793 176.117 0.072 0.000 1.133 388 I CA 1.066 62.347 61.300 -0.031 0.000 1.413 388 I CB -0.969 37.087 38.000 0.093 0.000 1.073 388 I HN 0.226 nan 8.210 nan 0.000 0.424 389 A N 0.533 123.485 122.820 0.220 0.000 1.902 389 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 389 A C 2.454 180.078 177.584 0.066 0.000 1.181 389 A CA 1.516 53.660 52.037 0.179 0.000 0.623 389 A CB -0.867 18.257 19.000 0.207 0.000 0.818 389 A HN 0.224 nan 8.150 nan 0.000 0.443 390 V N 0.431 120.374 119.914 0.047 0.000 2.295 390 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 390 V C 2.436 178.499 176.094 -0.051 0.000 1.049 390 V CA 2.094 64.409 62.300 0.026 0.000 1.024 390 V CB -0.707 31.160 31.823 0.074 0.000 0.648 390 V HN 0.587 nan 8.190 nan 0.000 0.447 391 I N -0.253 120.204 120.570 -0.188 0.000 2.151 391 I HA -0.315 3.855 4.170 -0.001 0.000 0.243 391 I C 2.298 178.377 176.117 -0.064 0.000 1.080 391 I CA 2.013 63.202 61.300 -0.185 0.000 1.339 391 I CB -0.415 37.405 38.000 -0.301 0.000 1.039 391 I HN 0.260 nan 8.210 nan 0.000 0.409 392 I N 0.268 120.816 120.570 -0.037 0.000 2.226 392 I HA -0.233 3.937 4.170 -0.001 0.000 0.245 392 I C 1.252 177.407 176.117 0.062 0.000 1.100 392 I CA 0.891 62.193 61.300 0.003 0.000 1.374 392 I CB -0.213 37.754 38.000 -0.056 0.000 1.057 392 I HN 0.176 nan 8.210 nan 0.000 0.413 393 L N 2.012 123.273 121.223 0.063 0.000 2.821 393 L HA 0.140 4.480 4.340 -0.001 0.000 0.239 393 L C 0.107 177.015 176.870 0.062 0.000 1.391 393 L CA 0.549 55.446 54.840 0.095 0.000 1.231 393 L CB -1.124 40.995 42.059 0.099 0.000 1.598 393 L HN 0.079 nan 8.230 nan 0.000 0.428 394 S N 0.175 115.905 115.700 0.049 0.000 2.411 394 S HA 0.293 4.762 4.470 -0.001 0.000 0.294 394 S C 1.416 176.024 174.600 0.014 0.000 1.115 394 S CA -0.399 57.816 58.200 0.024 0.000 1.071 394 S CB 1.511 64.716 63.200 0.008 0.000 0.967 394 S HN 0.619 nan 8.310 nan 0.000 0.488 395 G N 1.887 110.694 108.800 0.011 0.000 2.776 395 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.209 395 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.209 395 G C 0.812 175.698 174.900 -0.023 0.000 1.145 395 G CA 0.194 45.294 45.100 0.000 0.000 0.791 395 G HN 0.788 nan 8.290 nan 0.000 0.530 396 D N -0.202 120.176 120.400 -0.037 0.000 2.388 396 D HA 0.045 4.685 4.640 -0.001 0.000 0.221 396 D C 0.342 176.566 176.300 -0.126 0.000 1.133 396 D CA -0.476 53.487 54.000 -0.062 0.000 0.831 396 D CB 0.214 40.986 40.800 -0.047 0.000 0.962 396 D HN -0.078 nan 8.370 nan 0.000 0.502 397 R N 1.678 122.086 120.500 -0.153 0.000 2.543 397 R HA 0.292 4.632 4.340 -0.001 0.000 0.277 397 R C -2.320 173.772 176.300 -0.346 0.000 1.074 397 R CA -1.901 53.999 56.100 -0.334 0.000 1.076 397 R CB -0.466 29.696 30.300 -0.231 0.000 0.993 397 R HN 0.100 nan 8.270 nan 0.000 0.459 398 P HA 0.034 nan 4.420 nan 0.000 0.265 398 P C 0.654 177.890 177.300 -0.106 0.000 1.193 398 P CA 0.775 63.709 63.100 -0.277 0.000 0.765 398 P CB 0.529 32.074 31.700 -0.258 0.000 0.823 399 G N 2.005 110.783 108.800 -0.037 0.000 2.179 399 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.260 399 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.260 399 G C 0.088 174.991 174.900 0.005 0.000 0.977 399 G CA -0.380 44.725 45.100 0.009 0.000 0.641 399 G HN 0.472 nan 8.290 nan 0.000 0.533 400 L N 0.808 122.022 121.223 -0.015 0.000 2.559 400 L HA 0.167 4.507 4.340 -0.001 0.000 0.274 400 L C 2.160 179.025 176.870 -0.009 0.000 1.205 400 L CA -0.258 54.577 54.840 -0.008 0.000 0.907 400 L CB 0.497 42.546 42.059 -0.017 0.000 1.153 400 L HN 0.152 nan 8.230 nan 0.000 0.490 401 L N 2.448 123.666 121.223 -0.007 0.000 2.095 401 L HA 0.009 4.348 4.340 -0.001 0.000 0.204 401 L C 0.863 177.725 176.870 -0.012 0.000 1.080 401 L CA 0.877 55.712 54.840 -0.009 0.000 0.759 401 L CB -0.197 41.855 42.059 -0.011 0.000 0.914 401 L HN 0.636 nan 8.230 nan 0.000 0.439 402 N N -0.606 118.085 118.700 -0.016 0.000 2.623 402 N HA 0.177 4.917 4.740 -0.001 0.000 0.256 402 N C 0.362 175.865 175.510 -0.013 0.000 1.045 402 N CA -0.068 52.973 53.050 -0.015 0.000 0.863 402 N CB 1.883 40.358 38.487 -0.020 0.000 1.182 402 N HN -0.242 nan 8.380 nan 0.000 0.523 403 V N 2.965 122.874 119.914 -0.009 0.000 2.548 403 V HA -0.109 4.010 4.120 -0.001 0.000 0.249 403 V C 2.385 178.479 176.094 0.001 0.000 1.055 403 V CA 1.106 63.403 62.300 -0.005 0.000 1.065 403 V CB -0.177 31.642 31.823 -0.007 0.000 0.681 403 V HN 0.524 nan 8.190 nan 0.000 0.462 404 K N 0.437 120.837 120.400 -0.000 0.000 2.001 404 K HA -0.147 4.173 4.320 -0.001 0.000 0.214 404 K C 0.235 176.839 176.600 0.006 0.000 1.050 404 K CA 2.300 58.589 56.287 0.003 0.000 0.934 404 K CB -1.750 30.750 32.500 0.001 0.000 0.718 404 K HN 0.416 nan 8.250 nan 0.000 0.443 405 P HA -0.147 nan 4.420 nan 0.000 0.218 405 P C 1.753 179.059 177.300 0.011 0.000 1.148 405 P CA 1.379 64.480 63.100 0.001 0.000 0.822 405 P CB -0.102 31.591 31.700 -0.012 0.000 0.784 406 I N 0.219 120.797 120.570 0.012 0.000 2.202 406 I HA -0.203 3.967 4.170 -0.001 0.000 0.242 406 I C 2.655 178.795 176.117 0.038 0.000 1.091 406 I CA 1.538 62.856 61.300 0.030 0.000 1.368 406 I CB -0.726 37.291 38.000 0.029 0.000 1.058 406 I HN -0.045 nan 8.210 nan 0.000 0.410 407 E N 0.729 120.946 120.200 0.028 0.000 2.118 407 E HA -0.250 4.100 4.350 -0.001 0.000 0.195 407 E C 1.706 178.328 176.600 0.037 0.000 0.992 407 E CA 1.431 57.850 56.400 0.032 0.000 0.804 407 E CB -0.042 29.672 29.700 0.024 0.000 0.741 407 E HN 0.426 nan 8.360 nan 0.000 0.458 408 D N 0.374 120.792 120.400 0.030 0.000 2.117 408 D HA -0.139 4.501 4.640 -0.001 0.000 0.197 408 D C 1.892 178.215 176.300 0.038 0.000 0.987 408 D CA 0.874 54.892 54.000 0.030 0.000 0.829 408 D CB -0.103 40.710 40.800 0.021 0.000 0.961 408 D HN 0.209 nan 8.370 nan 0.000 0.460 409 I N 0.317 120.913 120.570 0.043 0.000 2.233 409 I HA -0.226 3.944 4.170 -0.001 0.000 0.243 409 I C 2.541 178.698 176.117 0.066 0.000 1.093 409 I CA 0.839 62.171 61.300 0.054 0.000 1.380 409 I CB -0.239 37.800 38.000 0.065 0.000 1.067 409 I HN -0.007 nan 8.210 nan 0.000 0.413 410 Q N 0.808 120.649 119.800 0.068 0.000 2.135 410 Q HA -0.247 4.092 4.340 -0.001 0.000 0.204 410 Q C 1.705 177.757 176.000 0.086 0.000 0.981 410 Q CA 1.749 57.599 55.803 0.077 0.000 0.856 410 Q CB 0.063 28.843 28.738 0.069 0.000 0.902 410 Q HN 0.456 nan 8.270 nan 0.000 0.425 411 D N 0.127 120.571 120.400 0.073 0.000 2.104 411 D HA -0.171 4.469 4.640 -0.001 0.000 0.194 411 D C 1.587 177.933 176.300 0.076 0.000 0.994 411 D CA 1.232 55.278 54.000 0.077 0.000 0.830 411 D CB -0.460 40.375 40.800 0.058 0.000 0.959 411 D HN 0.242 nan 8.370 nan 0.000 0.452 412 N N 0.227 118.965 118.700 0.063 0.000 2.120 412 N HA -0.082 4.658 4.740 -0.001 0.000 0.188 412 N C 1.942 177.494 175.510 0.070 0.000 1.024 412 N CA 0.626 53.710 53.050 0.055 0.000 0.852 412 N CB -0.253 38.261 38.487 0.045 0.000 1.003 412 N HN 0.124 nan 8.380 nan 0.000 0.424 413 L N -0.133 121.143 121.223 0.088 0.000 2.046 413 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 413 L C 2.189 179.141 176.870 0.137 0.000 1.077 413 L CA 0.792 55.699 54.840 0.111 0.000 0.747 413 L CB -0.447 41.683 42.059 0.118 0.000 0.896 413 L HN 0.225 nan 8.230 nan 0.000 0.432 414 L N -0.819 120.501 121.223 0.161 0.000 2.046 414 L HA -0.250 4.090 4.340 -0.001 0.000 0.208 414 L C 2.732 179.672 176.870 0.117 0.000 1.077 414 L CA 1.330 56.318 54.840 0.247 0.000 0.747 414 L CB -0.480 41.759 42.059 0.299 0.000 0.896 414 L HN 0.313 nan 8.230 nan 0.000 0.432 415 Q N -0.532 119.304 119.800 0.060 0.000 2.135 415 Q HA -0.231 4.109 4.340 -0.001 0.000 0.204 415 Q C 2.417 178.388 176.000 -0.048 0.000 0.981 415 Q CA 1.644 57.435 55.803 -0.020 0.000 0.856 415 Q CB -0.265 28.476 28.738 0.005 0.000 0.902 415 Q HN 0.596 nan 8.270 nan 0.000 0.425 416 A N 0.796 123.622 122.820 0.010 0.000 1.858 416 A HA -0.186 4.134 4.320 -0.001 0.000 0.216 416 A C 2.033 179.618 177.584 0.002 0.000 1.190 416 A CA 1.246 53.295 52.037 0.019 0.000 0.617 416 A CB -0.707 18.332 19.000 0.064 0.000 0.827 416 A HN 0.356 nan 8.150 nan 0.000 0.443 417 L N 0.253 121.502 121.223 0.044 0.000 2.012 417 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 417 L C 2.336 179.129 176.870 -0.128 0.000 1.073 417 L CA 2.812 57.693 54.840 0.068 0.000 0.748 417 L CB -0.721 41.503 42.059 0.275 0.000 0.891 417 L HN 0.638 nan 8.230 nan 0.000 0.431 418 E N -0.896 119.028 120.200 -0.460 0.000 2.085 418 E HA -0.281 4.068 4.350 -0.001 0.000 0.194 418 E C 2.187 178.559 176.600 -0.379 0.000 0.994 418 E CA 1.642 57.513 56.400 -0.882 0.000 0.801 418 E CB -0.291 28.721 29.700 -1.147 0.000 0.743 418 E HN 0.430 nan 8.360 nan 0.000 0.453 419 L N 1.365 122.454 121.223 -0.225 0.000 2.017 419 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 419 L C 2.490 179.314 176.870 -0.076 0.000 1.073 419 L CA 2.200 56.967 54.840 -0.122 0.000 0.745 419 L CB -1.021 40.994 42.059 -0.074 0.000 0.894 419 L HN 0.202 nan 8.230 nan 0.000 0.432 420 Q N -0.278 119.489 119.800 -0.055 0.000 2.112 420 Q HA -0.209 4.131 4.340 -0.001 0.000 0.206 420 Q C 2.056 178.063 176.000 0.011 0.000 0.987 420 Q CA 2.300 58.093 55.803 -0.016 0.000 0.858 420 Q CB -0.581 28.156 28.738 -0.002 0.000 0.905 420 Q HN 0.639 nan 8.270 nan 0.000 0.420 421 L N 0.238 121.451 121.223 -0.017 0.000 2.156 421 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 421 L C 2.420 179.318 176.870 0.047 0.000 1.095 421 L CA 1.579 56.425 54.840 0.011 0.000 0.770 421 L CB -0.573 41.450 42.059 -0.060 0.000 0.914 421 L HN 0.328 nan 8.230 nan 0.000 0.439 422 K N 0.554 120.946 120.400 -0.012 0.000 2.167 422 K HA -0.065 4.255 4.320 -0.001 0.000 0.203 422 K C 1.936 178.542 176.600 0.010 0.000 1.052 422 K CA 0.969 57.254 56.287 -0.003 0.000 0.956 422 K CB -0.178 32.300 32.500 -0.038 0.000 0.735 422 K HN 0.221 nan 8.250 nan 0.000 0.451 423 L N 0.936 122.161 121.223 0.002 0.000 2.131 423 L HA -0.043 4.297 4.340 -0.001 0.000 0.206 423 L C 2.267 179.127 176.870 -0.018 0.000 1.087 423 L CA 0.986 55.820 54.840 -0.009 0.000 0.767 423 L CB -0.476 41.574 42.059 -0.016 0.000 0.917 423 L HN 0.294 nan 8.230 nan 0.000 0.441 424 N N -0.652 118.056 118.700 0.013 0.000 2.333 424 N HA -0.092 4.648 4.740 -0.001 0.000 0.178 424 N C 0.173 175.519 175.510 -0.273 0.000 1.018 424 N CA 0.896 53.893 53.050 -0.088 0.000 0.882 424 N CB 0.180 38.668 38.487 0.002 0.000 0.984 424 N HN 0.325 nan 8.380 nan 0.000 0.434 425 H N -1.479 117.557 119.070 -0.056 0.000 2.336 425 H HA 0.340 4.895 4.556 -0.001 0.000 0.230 425 H C -1.874 173.428 175.328 -0.042 0.000 1.426 425 H CA -1.716 54.300 56.048 -0.053 0.000 1.359 425 H CB 1.288 31.013 29.762 -0.062 0.000 1.555 425 H HN 0.152 nan 8.280 nan 0.000 0.512 426 P HA -0.208 nan 4.420 nan 0.000 0.216 426 P C 1.092 178.403 177.300 0.018 0.000 1.154 426 P CA 1.420 64.528 63.100 0.014 0.000 0.865 426 P CB 0.488 32.182 31.700 -0.010 0.000 0.789 427 E N -1.097 119.114 120.200 0.017 0.000 2.502 427 E HA 0.036 4.385 4.350 -0.001 0.000 0.194 427 E C 0.506 177.117 176.600 0.018 0.000 1.062 427 E CA 0.353 56.760 56.400 0.011 0.000 0.867 427 E CB -0.230 29.470 29.700 0.001 0.000 0.888 427 E HN 0.082 nan 8.360 nan 0.000 0.510 428 S N 1.634 117.358 115.700 0.039 0.000 2.835 428 S HA 0.110 4.580 4.470 -0.001 0.000 0.286 428 S C -0.047 174.556 174.600 0.006 0.000 1.194 428 S CA -0.270 57.942 58.200 0.021 0.000 1.031 428 S CB 0.096 63.314 63.200 0.030 0.000 1.216 428 S HN 0.030 nan 8.310 nan 0.000 0.502 429 S N 3.637 119.339 115.700 0.003 0.000 2.546 429 S HA 0.054 4.524 4.470 -0.001 0.000 0.290 429 S C 0.614 175.218 174.600 0.005 0.000 1.262 429 S CA 0.291 58.495 58.200 0.006 0.000 1.083 429 S CB -0.067 63.136 63.200 0.003 0.000 0.859 429 S HN 0.808 nan 8.310 nan 0.000 0.495 430 Q N 1.562 121.376 119.800 0.024 0.000 2.494 430 Q HA -0.213 4.127 4.340 -0.001 0.000 0.266 430 Q C 0.606 176.620 176.000 0.024 0.000 1.053 430 Q CA 0.761 56.588 55.803 0.040 0.000 1.029 430 Q CB -2.152 26.599 28.738 0.023 0.000 1.423 430 Q HN 0.784 nan 8.270 nan 0.000 0.516 431 L N -0.513 120.713 121.223 0.005 0.000 2.079 431 L HA -0.118 4.222 4.340 -0.001 0.000 0.210 431 L C 1.850 178.716 176.870 -0.007 0.000 1.081 431 L CA 2.267 57.072 54.840 -0.058 0.000 0.752 431 L CB -0.579 41.399 42.059 -0.135 0.000 0.896 431 L HN 0.352 nan 8.230 nan 0.000 0.433 432 F N 0.579 120.468 119.950 -0.101 0.000 2.065 432 F HA -0.264 4.263 4.527 -0.001 0.000 0.298 432 F C 2.324 178.100 175.800 -0.040 0.000 1.112 432 F CA 1.734 59.694 58.000 -0.067 0.000 1.212 432 F CB -1.007 37.977 39.000 -0.028 0.000 0.975 432 F HN 0.173 nan 8.300 nan 0.000 0.476 433 A N 0.118 122.887 122.820 -0.085 0.000 1.898 433 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 433 A C 2.256 179.764 177.584 -0.126 0.000 1.181 433 A CA 1.700 53.632 52.037 -0.176 0.000 0.620 433 A CB -0.649 18.315 19.000 -0.061 0.000 0.819 433 A HN 0.476 nan 8.150 nan 0.000 0.442 434 K N -0.813 119.535 120.400 -0.087 0.000 2.147 434 K HA -0.088 4.232 4.320 -0.001 0.000 0.205 434 K C 1.865 178.408 176.600 -0.095 0.000 1.049 434 K CA 1.239 57.479 56.287 -0.078 0.000 0.936 434 K CB -0.331 32.118 32.500 -0.085 0.000 0.722 434 K HN 0.400 nan 8.250 nan 0.000 0.446 435 L N 1.455 122.583 121.223 -0.159 0.000 2.027 435 L HA -0.098 4.241 4.340 -0.001 0.000 0.206 435 L C 1.883 178.704 176.870 -0.082 0.000 1.074 435 L CA 1.458 56.162 54.840 -0.227 0.000 0.745 435 L CB -0.386 41.456 42.059 -0.363 0.000 0.898 435 L HN 0.093 nan 8.230 nan 0.000 0.433 436 L N -0.759 120.406 121.223 -0.097 0.000 2.079 436 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 436 L C 2.630 179.535 176.870 0.058 0.000 1.081 436 L CA 1.350 56.188 54.840 -0.003 0.000 0.752 436 L CB -0.657 41.278 42.059 -0.207 0.000 0.896 436 L HN 0.426 nan 8.230 nan 0.000 0.433 437 Q N -0.241 119.569 119.800 0.017 0.000 2.291 437 Q HA -0.161 4.179 4.340 -0.001 0.000 0.206 437 Q C 1.932 178.005 176.000 0.121 0.000 0.976 437 Q CA 0.769 56.602 55.803 0.050 0.000 0.875 437 Q CB -0.019 28.732 28.738 0.022 0.000 0.927 437 Q HN 0.363 nan 8.270 nan 0.000 0.450 438 K N 0.564 121.074 120.400 0.184 0.000 2.365 438 K HA -0.007 4.313 4.320 -0.001 0.000 0.199 438 K C 1.699 178.492 176.600 0.321 0.000 1.045 438 K CA 0.538 57.019 56.287 0.322 0.000 0.962 438 K CB -0.132 32.664 32.500 0.493 0.000 0.759 438 K HN 0.302 nan 8.250 nan 0.000 0.469 439 M N 0.904 120.671 119.600 0.279 0.000 2.346 439 M HA -0.172 4.308 4.480 -0.001 0.000 0.263 439 M C 2.038 178.406 176.300 0.113 0.000 1.064 439 M CA 1.764 57.190 55.300 0.209 0.000 1.083 439 M CB -0.295 32.408 32.600 0.173 0.000 1.399 439 M HN 0.228 nan 8.290 nan 0.000 0.435 440 T N -2.794 111.825 114.554 0.108 0.000 2.942 440 T HA -0.103 4.247 4.350 -0.001 0.000 0.265 440 T C 0.970 175.706 174.700 0.061 0.000 1.062 440 T CA 1.697 63.839 62.100 0.071 0.000 1.139 440 T CB -0.408 68.498 68.868 0.064 0.000 0.883 440 T HN 0.350 nan 8.240 nan 0.000 0.468 441 D N 1.389 121.849 120.400 0.100 0.000 2.144 441 D HA 0.051 4.691 4.640 -0.001 0.000 0.200 441 D C 2.068 178.302 176.300 -0.110 0.000 0.978 441 D CA 0.823 54.868 54.000 0.075 0.000 0.833 441 D CB -0.327 40.644 40.800 0.286 0.000 0.961 441 D HN 0.354 nan 8.370 nan 0.000 0.470 442 L N 0.360 121.480 121.223 -0.171 0.000 2.017 442 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 442 L C 2.531 179.349 176.870 -0.087 0.000 1.073 442 L CA 0.944 55.628 54.840 -0.259 0.000 0.745 442 L CB -0.349 41.600 42.059 -0.183 0.000 0.894 442 L HN 0.006 nan 8.230 nan 0.000 0.432 443 R N 0.096 120.583 120.500 -0.021 0.000 2.096 443 R HA -0.242 4.097 4.340 -0.001 0.000 0.240 443 R C 2.160 178.467 176.300 0.013 0.000 1.139 443 R CA 1.730 57.842 56.100 0.020 0.000 0.952 443 R CB -0.783 29.535 30.300 0.030 0.000 0.854 443 R HN 0.513 nan 8.270 nan 0.000 0.436 444 Q N 0.246 120.043 119.800 -0.005 0.000 2.096 444 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 444 Q C 2.018 178.001 176.000 -0.029 0.000 0.982 444 Q CA 1.244 57.043 55.803 -0.007 0.000 0.850 444 Q CB 0.069 28.807 28.738 -0.001 0.000 0.901 444 Q HN 0.189 nan 8.270 nan 0.000 0.422 445 I N 0.270 120.792 120.570 -0.081 0.000 2.127 445 I HA -0.249 3.920 4.170 -0.001 0.000 0.241 445 I C 2.457 178.542 176.117 -0.052 0.000 1.075 445 I CA 0.963 62.175 61.300 -0.146 0.000 1.334 445 I CB -1.393 36.408 38.000 -0.331 0.000 1.040 445 I HN 0.143 nan 8.210 nan 0.000 0.405 446 V N 0.919 120.862 119.914 0.050 0.000 2.282 446 V HA -0.316 3.803 4.120 -0.001 0.000 0.249 446 V C 2.607 178.750 176.094 0.081 0.000 1.057 446 V CA 2.491 64.873 62.300 0.138 0.000 1.032 446 V CB -1.211 30.700 31.823 0.147 0.000 0.645 446 V HN 0.457 nan 8.190 nan 0.000 0.447 447 T N 0.691 115.274 114.554 0.048 0.000 2.652 447 T HA -0.254 4.096 4.350 -0.001 0.000 0.267 447 T C 1.767 176.471 174.700 0.005 0.000 1.039 447 T CA 1.981 64.097 62.100 0.026 0.000 1.153 447 T CB -0.396 68.485 68.868 0.021 0.000 0.863 447 T HN 0.879 nan 8.240 nan 0.000 0.428 448 E N 0.474 120.675 120.200 0.002 0.000 2.338 448 E HA -0.217 4.133 4.350 -0.001 0.000 0.197 448 E C 2.073 178.659 176.600 -0.023 0.000 1.007 448 E CA 0.922 57.311 56.400 -0.019 0.000 0.849 448 E CB -0.363 29.323 29.700 -0.023 0.000 0.774 448 E HN 0.592 nan 8.360 nan 0.000 0.506 449 H N 1.556 120.578 119.070 -0.079 0.000 2.307 449 H HA -0.036 4.520 4.556 -0.001 0.000 0.303 449 H C 2.067 177.301 175.328 -0.157 0.000 1.073 449 H CA 1.789 57.794 56.048 -0.071 0.000 1.338 449 H CB -0.012 29.738 29.762 -0.020 0.000 1.389 449 H HN 0.133 nan 8.280 nan 0.000 0.503 450 V N 1.527 121.435 119.914 -0.010 0.000 2.380 450 V HA -0.284 3.836 4.120 -0.001 0.000 0.251 450 V C 2.726 178.698 176.094 -0.203 0.000 1.063 450 V CA 2.112 64.272 62.300 -0.233 0.000 1.055 450 V CB -0.633 31.068 31.823 -0.204 0.000 0.657 450 V HN 0.421 nan 8.190 nan 0.000 0.455 451 Q N -0.951 118.768 119.800 -0.135 0.000 2.020 451 Q HA -0.213 4.127 4.340 -0.001 0.000 0.202 451 Q C 2.280 178.184 176.000 -0.160 0.000 0.982 451 Q CA 1.847 57.578 55.803 -0.120 0.000 0.838 451 Q CB -0.294 28.394 28.738 -0.083 0.000 0.899 451 Q HN 0.550 nan 8.270 nan 0.000 0.423 452 L N 0.543 121.649 121.223 -0.194 0.000 2.131 452 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 452 L C 1.921 178.619 176.870 -0.287 0.000 1.092 452 L CA 1.418 56.117 54.840 -0.235 0.000 0.759 452 L CB -0.448 41.466 42.059 -0.242 0.000 0.903 452 L HN 0.260 nan 8.230 nan 0.000 0.435 453 L N -1.270 119.771 121.223 -0.302 0.000 2.093 453 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 453 L C 2.501 179.258 176.870 -0.187 0.000 1.085 453 L CA 1.071 55.762 54.840 -0.249 0.000 0.755 453 L CB -0.296 41.603 42.059 -0.267 0.000 0.904 453 L HN 0.342 nan 8.230 nan 0.000 0.435 454 Q N -0.711 118.988 119.800 -0.168 0.000 2.167 454 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 454 Q C 2.246 178.167 176.000 -0.132 0.000 0.970 454 Q CA 1.507 57.236 55.803 -0.122 0.000 0.855 454 Q CB -0.270 28.409 28.738 -0.099 0.000 0.911 454 Q HN 0.447 nan 8.270 nan 0.000 0.438 455 V N 1.077 120.891 119.914 -0.166 0.000 2.358 455 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 455 V C 2.304 178.266 176.094 -0.220 0.000 1.047 455 V CA 1.075 63.268 62.300 -0.178 0.000 1.035 455 V CB -0.474 31.232 31.823 -0.195 0.000 0.658 455 V HN 0.250 nan 8.190 nan 0.000 0.452 456 I N 0.436 120.829 120.570 -0.295 0.000 2.163 456 I HA -0.269 3.900 4.170 -0.001 0.000 0.243 456 I C 2.456 178.449 176.117 -0.208 0.000 1.085 456 I CA 1.898 62.980 61.300 -0.364 0.000 1.347 456 I CB -1.258 36.440 38.000 -0.504 0.000 1.044 456 I HN 0.399 nan 8.210 nan 0.000 0.408 457 K N 1.503 121.817 120.400 -0.144 0.000 2.059 457 K HA -0.236 4.083 4.320 -0.001 0.000 0.212 457 K C 2.121 178.681 176.600 -0.067 0.000 1.050 457 K CA 1.929 58.171 56.287 -0.074 0.000 0.927 457 K CB 0.002 32.471 32.500 -0.051 0.000 0.714 457 K HN 0.249 nan 8.250 nan 0.000 0.447 458 K N -0.749 119.602 120.400 -0.082 0.000 2.116 458 K HA -0.029 4.291 4.320 -0.001 0.000 0.203 458 K C 2.079 178.636 176.600 -0.072 0.000 1.052 458 K CA 1.476 57.723 56.287 -0.067 0.000 0.952 458 K CB 0.087 32.546 32.500 -0.068 0.000 0.729 458 K HN 0.135 nan 8.250 nan 0.000 0.446 459 T N 1.025 115.516 114.554 -0.104 0.000 2.942 459 T HA -0.016 4.333 4.350 -0.001 0.000 0.265 459 T C 0.331 174.986 174.700 -0.074 0.000 1.062 459 T CA 0.980 63.019 62.100 -0.103 0.000 1.139 459 T CB 0.147 68.918 68.868 -0.160 0.000 0.883 459 T HN 0.075 nan 8.240 nan 0.000 0.468 460 E N 1.821 121.978 120.200 -0.072 0.000 2.969 460 E HA 0.164 4.513 4.350 -0.001 0.000 0.213 460 E C 1.105 177.700 176.600 -0.008 0.000 1.107 460 E CA -0.074 56.312 56.400 -0.024 0.000 1.007 460 E CB 0.583 30.284 29.700 0.002 0.000 1.326 460 E HN 0.431 nan 8.360 nan 0.000 0.432 461 T N -1.399 113.150 114.554 -0.009 0.000 2.946 461 T HA -0.168 4.181 4.350 -0.001 0.000 0.271 461 T C 0.759 175.466 174.700 0.011 0.000 1.104 461 T CA 1.225 63.324 62.100 -0.002 0.000 1.114 461 T CB -0.038 68.827 68.868 -0.005 0.000 0.867 461 T HN 0.165 nan 8.240 nan 0.000 0.513 462 D N -0.104 120.307 120.400 0.018 0.000 2.427 462 D HA 0.215 4.854 4.640 -0.001 0.000 0.224 462 D C 0.287 176.612 176.300 0.042 0.000 1.157 462 D CA -0.374 53.641 54.000 0.026 0.000 0.828 462 D CB -0.168 40.645 40.800 0.021 0.000 0.974 462 D HN 0.474 nan 8.370 nan 0.000 0.498 463 M N 1.600 121.231 119.600 0.052 0.000 2.321 463 M HA 0.280 4.760 4.480 -0.001 0.000 0.315 463 M C -1.013 175.346 176.300 0.099 0.000 1.052 463 M CA -0.516 54.834 55.300 0.084 0.000 0.936 463 M CB 2.125 34.788 32.600 0.105 0.000 1.639 463 M HN -0.082 nan 8.290 nan 0.000 0.433 464 S N 5.618 121.389 115.700 0.118 0.000 2.537 464 S HA 0.627 5.097 4.470 -0.001 0.000 0.275 464 S C -0.592 174.101 174.600 0.156 0.000 1.272 464 S CA -0.828 57.441 58.200 0.115 0.000 1.050 464 S CB 0.625 63.888 63.200 0.105 0.000 0.961 464 S HN 0.738 nan 8.310 nan 0.000 0.496 465 L N 3.175 124.474 121.223 0.127 0.000 2.325 465 L HA 0.409 4.749 4.340 -0.001 0.000 0.278 465 L C 0.805 177.721 176.870 0.076 0.000 1.023 465 L CA -0.997 53.935 54.840 0.152 0.000 0.811 465 L CB 0.986 43.149 42.059 0.173 0.000 1.249 465 L HN 0.754 nan 8.230 nan 0.000 0.431 466 H N 3.906 122.928 119.070 -0.080 0.000 3.034 466 H HA 0.018 4.573 4.556 -0.001 0.000 0.324 466 H C -1.902 173.369 175.328 -0.096 0.000 1.015 466 H CA -0.929 55.008 56.048 -0.185 0.000 1.429 466 H CB 1.622 31.152 29.762 -0.386 0.000 1.429 466 H HN 0.359 nan 8.280 nan 0.000 0.585 467 P HA -0.201 nan 4.420 nan 0.000 0.216 467 P C 1.754 179.069 177.300 0.025 0.000 1.153 467 P CA 0.765 63.797 63.100 -0.114 0.000 0.858 467 P CB 0.221 31.797 31.700 -0.206 0.000 0.789 468 L N -1.204 120.146 121.223 0.211 0.000 2.017 468 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 468 L C 2.033 178.901 176.870 -0.003 0.000 1.073 468 L CA 1.954 56.867 54.840 0.122 0.000 0.745 468 L CB -1.453 40.681 42.059 0.126 0.000 0.894 468 L HN -0.136 nan 8.230 nan 0.000 0.432 469 L N -0.521 120.709 121.223 0.013 0.000 2.046 469 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 469 L C 2.648 179.431 176.870 -0.145 0.000 1.077 469 L CA 1.676 56.427 54.840 -0.149 0.000 0.747 469 L CB -1.218 40.834 42.059 -0.012 0.000 0.896 469 L HN 0.445 nan 8.230 nan 0.000 0.432 470 Q N -1.066 118.758 119.800 0.040 0.000 2.061 470 Q HA -0.274 4.066 4.340 -0.001 0.000 0.204 470 Q C 2.160 178.176 176.000 0.027 0.000 0.984 470 Q CA 1.819 57.679 55.803 0.094 0.000 0.846 470 Q CB -0.066 28.716 28.738 0.073 0.000 0.902 470 Q HN 0.384 nan 8.270 nan 0.000 0.421 471 E N 0.938 121.124 120.200 -0.023 0.000 2.051 471 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 471 E C 1.672 178.217 176.600 -0.093 0.000 0.991 471 E CA 1.114 57.490 56.400 -0.040 0.000 0.799 471 E CB -0.256 29.421 29.700 -0.038 0.000 0.748 471 E HN 0.340 nan 8.360 nan 0.000 0.449 472 I N -0.125 120.335 120.570 -0.182 0.000 2.248 472 I HA -0.293 3.876 4.170 -0.001 0.000 0.248 472 I C 1.462 177.421 176.117 -0.263 0.000 1.107 472 I CA 1.201 62.336 61.300 -0.275 0.000 1.373 472 I CB -0.256 37.517 38.000 -0.378 0.000 1.055 472 I HN 0.206 nan 8.210 nan 0.000 0.418 473 Y N 0.540 120.810 120.300 -0.051 0.000 2.544 473 Y HA 0.091 4.641 4.550 -0.001 0.000 0.286 473 Y C 1.281 177.148 175.900 -0.056 0.000 1.141 473 Y CA -0.223 57.836 58.100 -0.068 0.000 1.299 473 Y CB -0.595 37.843 38.460 -0.036 0.000 1.030 473 Y HN 0.023 nan 8.280 nan 0.000 0.543 474 K N 1.692 122.138 120.400 0.077 0.000 2.447 474 K HA -0.084 4.236 4.320 -0.001 0.000 0.281 474 K C -0.068 176.549 176.600 0.029 0.000 1.031 474 K CA 0.322 56.638 56.287 0.048 0.000 1.019 474 K CB 0.123 32.638 32.500 0.024 0.000 0.918 474 K HN 0.240 nan 8.250 nan 0.000 0.476 475 D N 1.648 122.075 120.400 0.045 0.000 2.860 475 D HA -0.273 4.366 4.640 -0.001 0.000 0.229 475 D C 0.383 176.731 176.300 0.080 0.000 1.169 475 D CA 0.833 54.867 54.000 0.057 0.000 0.737 475 D CB -0.895 39.938 40.800 0.055 0.000 1.080 475 D HN 0.530 nan 8.370 nan 0.000 0.424 476 L N 0.000 121.254 121.223 0.051 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 476 L CA 0.000 54.858 54.840 0.030 0.000 0.813 476 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502