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 2rjp_1_A DATA FIRST_RESID 214 DATA SEQUENCE ASLSRFVETL VVADDKMAAF HGAGLKRYLL TVMAAAAKAF KHPSIRNPVS DATA SEQUENCE LVVTRLVILX XXXEGPQVGP SAAQTLRSFc AWQRGLNTPE DSDPDHFDTA DATA SEQUENCE ILFTRQDLcG VSTcDTLGMA DVGTVcDPAR ScAIVEDDGL QSAFTAAHQL DATA SEQUENCE GHVFNMLHDN SKPcISLNGP LSTSRHVMAP VMAHVDPEEP WSPcSARFIT DATA SEQUENCE DFLDNGYGHc LLDKPEAPLH LPVTFPGKDY DADRQcQLTF GPDSRHcPQL DATA SEQUENCE PPPcAALWcS GHLNGHAMcQ TKHSPWADGT PcGPAQAcMG GRcLH 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 214 A HA 0.000 nan 4.320 nan 0.000 0.244 214 A C 0.000 177.581 177.584 -0.005 0.000 1.274 214 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 214 A CB 0.000 19.000 19.000 0.001 0.000 0.831 215 S N 2.375 118.069 115.700 -0.009 0.000 2.411 215 S HA 0.502 4.972 4.470 -0.000 0.000 0.304 215 S C 0.029 174.618 174.600 -0.019 0.000 1.098 215 S CA -0.417 57.775 58.200 -0.015 0.000 1.068 215 S CB -1.036 62.152 63.200 -0.021 0.000 1.032 215 S HN 0.559 nan 8.310 nan 0.000 0.511 216 L N 5.049 126.263 121.223 -0.014 0.000 2.462 216 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 216 L C 1.030 177.876 176.870 -0.040 0.000 1.166 216 L CA -0.439 54.396 54.840 -0.009 0.000 0.880 216 L CB 0.265 42.329 42.059 0.008 0.000 1.142 216 L HN 0.646 nan 8.230 nan 0.000 0.473 217 S N 3.308 118.974 115.700 -0.056 0.000 2.562 217 S HA 0.460 4.930 4.470 -0.000 0.000 0.281 217 S C -0.069 174.360 174.600 -0.285 0.000 1.333 217 S CA -0.720 57.369 58.200 -0.185 0.000 1.052 217 S CB 0.910 63.994 63.200 -0.194 0.000 0.884 217 S HN 0.614 nan 8.310 nan 0.000 0.506 218 R N 0.833 121.056 120.500 -0.463 0.000 2.686 218 R HA 0.622 4.961 4.340 -0.000 0.000 0.286 218 R C -1.536 174.404 176.300 -0.600 0.000 0.969 218 R CA -0.507 55.392 56.100 -0.336 0.000 0.898 218 R CB 1.481 31.728 30.300 -0.088 0.000 1.183 218 R HN 0.673 nan 8.270 nan 0.000 0.456 219 F N 1.227 121.214 119.950 0.062 0.000 2.507 219 F HA 0.356 4.883 4.527 0.000 0.000 0.328 219 F C -0.208 175.634 175.800 0.071 0.000 1.136 219 F CA -1.031 57.003 58.000 0.058 0.000 0.930 219 F CB 1.892 40.920 39.000 0.048 0.000 1.166 219 F HN 0.049 nan 8.300 nan 0.000 0.436 220 V N 3.100 123.137 119.914 0.204 0.000 2.304 220 V HA 0.190 4.309 4.120 -0.000 0.000 0.262 220 V C -0.087 176.094 176.094 0.145 0.000 1.061 220 V CA -0.795 61.595 62.300 0.150 0.000 0.872 220 V CB 0.374 32.259 31.823 0.102 0.000 1.077 220 V HN 0.691 nan 8.190 nan 0.000 0.480 221 E N 3.107 123.400 120.200 0.155 0.000 2.217 221 E HA 0.308 4.658 4.350 -0.000 0.000 0.279 221 E C -0.162 176.529 176.600 0.152 0.000 1.068 221 E CA -0.041 56.449 56.400 0.150 0.000 0.882 221 E CB 0.783 30.578 29.700 0.157 0.000 1.039 221 E HN 0.598 nan 8.360 nan 0.000 0.418 222 T N 3.207 117.829 114.554 0.113 0.000 2.829 222 T HA 0.330 4.679 4.350 -0.000 0.000 0.280 222 T C -0.702 173.997 174.700 -0.002 0.000 0.999 222 T CA -0.723 61.422 62.100 0.076 0.000 0.983 222 T CB 0.943 69.858 68.868 0.078 0.000 0.968 222 T HN 0.200 nan 8.240 nan 0.000 0.446 223 L N 4.640 125.774 121.223 -0.148 0.000 2.257 223 L HA 0.590 4.930 4.340 -0.000 0.000 0.290 223 L C -0.851 175.986 176.870 -0.054 0.000 1.044 223 L CA -0.352 54.318 54.840 -0.284 0.000 0.810 223 L CB 0.662 42.166 42.059 -0.926 0.000 1.193 223 L HN 0.426 nan 8.230 nan 0.000 0.425 224 V N 6.387 126.321 119.914 0.034 0.000 2.364 224 V HA 0.424 4.543 4.120 -0.000 0.000 0.272 224 V C -0.127 176.063 176.094 0.160 0.000 1.036 224 V CA -0.536 61.856 62.300 0.153 0.000 0.880 224 V CB 1.363 33.284 31.823 0.164 0.000 0.991 224 V HN 0.544 nan 8.190 nan 0.000 0.460 225 V N 4.289 124.327 119.914 0.208 0.000 2.459 225 V HA 0.858 4.978 4.120 -0.000 0.000 0.295 225 V C 0.316 176.494 176.094 0.139 0.000 1.029 225 V CA -0.476 61.942 62.300 0.197 0.000 0.874 225 V CB 1.639 33.672 31.823 0.350 0.000 0.985 225 V HN 0.955 nan 8.190 nan 0.000 0.438 226 A N 3.489 126.371 122.820 0.104 0.000 2.374 226 A HA 0.859 5.179 4.320 -0.000 0.000 0.317 226 A C -0.722 176.872 177.584 0.016 0.000 1.094 226 A CA -0.605 51.477 52.037 0.075 0.000 0.765 226 A CB 1.372 20.409 19.000 0.063 0.000 1.268 226 A HN 0.886 nan 8.150 nan 0.000 0.438 227 D N 0.319 120.714 120.400 -0.008 0.000 2.494 227 D HA 0.217 4.857 4.640 -0.000 0.000 0.259 227 D C 0.606 176.894 176.300 -0.020 0.000 1.109 227 D CA -0.260 53.711 54.000 -0.049 0.000 1.040 227 D CB 0.470 41.212 40.800 -0.097 0.000 1.175 227 D HN 0.366 nan 8.370 nan 0.000 0.584 228 D N 0.147 120.525 120.400 -0.037 0.000 2.569 228 D HA -0.306 4.334 4.640 -0.000 0.000 0.191 228 D C 1.419 177.719 176.300 0.000 0.000 1.042 228 D CA 2.307 56.294 54.000 -0.021 0.000 0.873 228 D CB 0.072 40.849 40.800 -0.038 0.000 0.946 228 D HN 0.504 nan 8.370 nan 0.000 0.467 229 K N -1.248 119.148 120.400 -0.005 0.000 2.186 229 K HA 0.044 4.364 4.320 -0.000 0.000 0.202 229 K C 2.259 178.889 176.600 0.050 0.000 1.052 229 K CA 0.419 56.711 56.287 0.009 0.000 0.965 229 K CB 0.014 32.501 32.500 -0.022 0.000 0.746 229 K HN 0.183 nan 8.250 nan 0.000 0.457 230 M N 0.681 120.318 119.600 0.061 0.000 2.086 230 M HA -0.117 4.363 4.480 -0.000 0.000 0.261 230 M C 2.419 178.838 176.300 0.198 0.000 1.067 230 M CA 1.578 56.968 55.300 0.150 0.000 1.116 230 M CB -0.923 31.743 32.600 0.110 0.000 1.348 230 M HN 0.175 nan 8.290 nan 0.000 0.407 231 A N -0.027 122.858 122.820 0.107 0.000 1.933 231 A HA 0.014 4.333 4.320 -0.000 0.000 0.218 231 A C 2.396 180.024 177.584 0.074 0.000 1.175 231 A CA 2.023 54.112 52.037 0.086 0.000 0.628 231 A CB -0.845 18.184 19.000 0.048 0.000 0.814 231 A HN 0.492 nan 8.150 nan 0.000 0.444 232 A N -1.470 121.388 122.820 0.063 0.000 1.930 232 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 232 A C 2.048 179.646 177.584 0.023 0.000 1.175 232 A CA 1.505 53.563 52.037 0.034 0.000 0.627 232 A CB -0.607 18.411 19.000 0.030 0.000 0.815 232 A HN 0.642 nan 8.150 nan 0.000 0.443 233 F N -0.528 119.361 119.950 -0.102 0.000 2.149 233 F HA -0.081 4.446 4.527 -0.001 0.000 0.294 233 F C 2.431 178.048 175.800 -0.305 0.000 1.095 233 F CA 1.850 59.716 58.000 -0.224 0.000 1.276 233 F CB -0.069 38.743 39.000 -0.313 0.000 1.023 233 F HN 0.329 nan 8.300 nan 0.000 0.480 234 H N -0.109 118.974 119.070 0.020 0.000 2.525 234 H HA 0.202 4.758 4.556 -0.000 0.000 0.275 234 H C 1.914 177.187 175.328 -0.092 0.000 0.984 234 H CA 0.760 56.755 56.048 -0.089 0.000 1.264 234 H CB -0.426 29.293 29.762 -0.072 0.000 1.432 234 H HN 0.474 nan 8.280 nan 0.000 0.549 235 G N 1.197 110.020 108.800 0.039 0.000 2.651 235 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.315 235 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.315 235 G C 1.485 176.409 174.900 0.040 0.000 1.258 235 G CA 1.593 46.701 45.100 0.014 0.000 1.002 235 G HN 0.533 nan 8.290 nan 0.000 0.551 236 A N -0.120 122.714 122.820 0.025 0.000 2.067 236 A HA 0.370 4.690 4.320 -0.000 0.000 0.219 236 A C 2.593 180.210 177.584 0.054 0.000 1.158 236 A CA 2.193 54.249 52.037 0.033 0.000 0.661 236 A CB -0.690 18.322 19.000 0.020 0.000 0.801 236 A HN 2.073 nan 8.150 nan 0.000 0.452 237 G N -0.980 107.867 108.800 0.078 0.000 3.088 237 G HA2 0.206 4.166 3.960 -0.000 0.000 0.212 237 G HA3 0.206 4.166 3.960 -0.000 0.000 0.212 237 G C 1.130 176.111 174.900 0.135 0.000 1.173 237 G CA 0.539 45.714 45.100 0.125 0.000 0.779 237 G HN 0.381 nan 8.290 nan 0.000 0.540 238 L N 0.480 121.751 121.223 0.080 0.000 2.027 238 L HA 0.150 4.490 4.340 -0.000 0.000 0.206 238 L C 2.632 179.506 176.870 0.006 0.000 1.074 238 L CA 1.854 56.690 54.840 -0.006 0.000 0.745 238 L CB -0.389 41.676 42.059 0.010 0.000 0.898 238 L HN 0.101 nan 8.230 nan 0.000 0.433 239 K N -0.830 119.586 120.400 0.027 0.000 2.057 239 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 239 K C 2.286 178.903 176.600 0.027 0.000 1.049 239 K CA 1.710 58.008 56.287 0.018 0.000 0.931 239 K CB -0.273 32.242 32.500 0.025 0.000 0.714 239 K HN 0.243 nan 8.250 nan 0.000 0.440 240 R N 0.075 120.615 120.500 0.067 0.000 2.075 240 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 240 R C 2.252 178.625 176.300 0.122 0.000 1.126 240 R CA 1.357 57.508 56.100 0.085 0.000 0.963 240 R CB -0.373 29.986 30.300 0.099 0.000 0.858 240 R HN 0.255 nan 8.270 nan 0.000 0.435 241 Y N 1.051 121.365 120.300 0.024 0.000 2.128 241 Y HA -0.236 4.313 4.550 -0.001 0.000 0.284 241 Y C 1.853 177.643 175.900 -0.184 0.000 1.154 241 Y CA 1.956 60.029 58.100 -0.045 0.000 1.149 241 Y CB -0.199 38.110 38.460 -0.251 0.000 0.976 241 Y HN 0.051 nan 8.280 nan 0.000 0.505 242 L N -0.345 120.747 121.223 -0.217 0.000 2.079 242 L HA -0.274 4.065 4.340 -0.000 0.000 0.210 242 L C 2.388 179.089 176.870 -0.281 0.000 1.081 242 L CA 1.224 55.836 54.840 -0.380 0.000 0.752 242 L CB -0.586 41.324 42.059 -0.250 0.000 0.896 242 L HN 0.331 nan 8.230 nan 0.000 0.433 243 L N -1.317 119.822 121.223 -0.140 0.000 2.072 243 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 243 L C 2.617 179.442 176.870 -0.075 0.000 1.079 243 L CA 1.264 56.061 54.840 -0.071 0.000 0.752 243 L CB -0.954 41.096 42.059 -0.015 0.000 0.906 243 L HN 0.231 nan 8.230 nan 0.000 0.436 244 T N -0.040 114.462 114.554 -0.087 0.000 2.684 244 T HA -0.181 4.168 4.350 -0.000 0.000 0.267 244 T C 2.044 176.660 174.700 -0.140 0.000 1.036 244 T CA 1.498 63.561 62.100 -0.063 0.000 1.148 244 T CB -0.247 68.649 68.868 0.046 0.000 0.863 244 T HN 0.044 nan 8.240 nan 0.000 0.436 245 V N 1.662 121.378 119.914 -0.329 0.000 2.287 245 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 245 V C 2.587 178.617 176.094 -0.106 0.000 1.053 245 V CA 1.497 63.603 62.300 -0.324 0.000 1.027 245 V CB -0.517 30.947 31.823 -0.598 0.000 0.646 245 V HN 0.448 nan 8.190 nan 0.000 0.447 246 M N -0.382 119.170 119.600 -0.081 0.000 2.229 246 M HA -0.053 4.426 4.480 -0.000 0.000 0.264 246 M C 2.395 178.743 176.300 0.080 0.000 1.063 246 M CA 1.879 57.209 55.300 0.050 0.000 1.114 246 M CB -1.565 31.068 32.600 0.054 0.000 1.387 246 M HN 0.408 nan 8.290 nan 0.000 0.420 247 A N 0.345 123.192 122.820 0.044 0.000 1.940 247 A HA -0.044 4.275 4.320 -0.000 0.000 0.219 247 A C 2.437 180.084 177.584 0.104 0.000 1.176 247 A CA 2.189 54.266 52.037 0.066 0.000 0.631 247 A CB -0.785 18.237 19.000 0.037 0.000 0.814 247 A HN 0.474 nan 8.150 nan 0.000 0.446 248 A N -0.349 122.533 122.820 0.104 0.000 1.872 248 A HA 0.282 4.601 4.320 -0.000 0.000 0.214 248 A C 2.529 180.257 177.584 0.240 0.000 1.187 248 A CA 1.787 53.924 52.037 0.166 0.000 0.614 248 A CB -1.093 17.987 19.000 0.133 0.000 0.826 248 A HN 1.049 nan 8.150 nan 0.000 0.442 249 A N 0.157 123.123 122.820 0.244 0.000 1.883 249 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 249 A C 2.504 180.340 177.584 0.419 0.000 1.186 249 A CA 2.387 54.633 52.037 0.348 0.000 0.624 249 A CB -1.121 18.082 19.000 0.338 0.000 0.822 249 A HN 1.132 nan 8.150 nan 0.000 0.444 250 A N -0.547 122.455 122.820 0.303 0.000 1.978 250 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 250 A C 2.129 179.892 177.584 0.300 0.000 1.170 250 A CA 2.069 54.276 52.037 0.283 0.000 0.636 250 A CB -0.425 18.683 19.000 0.180 0.000 0.810 250 A HN 0.589 nan 8.150 nan 0.000 0.448 251 K N -0.415 120.137 120.400 0.253 0.000 2.103 251 K HA 0.007 4.327 4.320 -0.000 0.000 0.204 251 K C 2.144 178.905 176.600 0.268 0.000 1.052 251 K CA 0.997 57.418 56.287 0.223 0.000 0.945 251 K CB -0.308 32.299 32.500 0.177 0.000 0.722 251 K HN 0.355 nan 8.250 nan 0.000 0.443 252 A N 0.452 123.440 122.820 0.280 0.000 1.940 252 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 252 A C 1.801 179.633 177.584 0.412 0.000 1.176 252 A CA 1.293 53.468 52.037 0.229 0.000 0.631 252 A CB -0.751 18.296 19.000 0.078 0.000 0.814 252 A HN 0.376 nan 8.150 nan 0.000 0.446 253 F N -0.305 119.873 119.950 0.380 0.000 2.604 253 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 253 F C 2.069 177.940 175.800 0.118 0.000 1.131 253 F CA 1.184 59.324 58.000 0.234 0.000 1.457 253 F CB 0.147 39.211 39.000 0.107 0.000 1.095 253 F HN 0.123 nan 8.300 nan 0.000 0.574 254 K N -1.161 119.422 120.400 0.305 0.000 2.404 254 K HA -0.036 4.284 4.320 -0.000 0.000 0.194 254 K C 0.479 177.169 176.600 0.150 0.000 1.023 254 K CA -0.026 56.365 56.287 0.174 0.000 1.094 254 K CB -0.057 32.524 32.500 0.135 0.000 0.841 254 K HN 0.106 nan 8.250 nan 0.000 0.523 255 H N 1.557 120.726 119.070 0.165 0.000 2.803 255 H HA 0.035 4.591 4.556 -0.000 0.000 0.330 255 H C -1.990 173.407 175.328 0.115 0.000 1.057 255 H CA -1.535 54.605 56.048 0.153 0.000 1.458 255 H CB 1.529 31.411 29.762 0.200 0.000 1.470 255 H HN -0.115 nan 8.280 nan 0.000 0.560 256 P HA -0.129 nan 4.420 nan 0.000 0.220 256 P C 1.416 178.801 177.300 0.142 0.000 1.144 256 P CA 1.045 64.145 63.100 0.001 0.000 0.800 256 P CB 0.293 31.940 31.700 -0.088 0.000 0.772 257 S N -0.292 115.652 115.700 0.407 0.000 2.387 257 S HA -0.192 4.277 4.470 -0.000 0.000 0.230 257 S C 1.808 176.505 174.600 0.163 0.000 1.035 257 S CA 1.031 59.427 58.200 0.327 0.000 1.014 257 S CB -1.138 62.309 63.200 0.412 0.000 0.836 257 S HN 0.217 nan 8.310 nan 0.000 0.466 258 I N 1.013 121.612 120.570 0.047 0.000 2.916 258 I HA -0.040 4.130 4.170 -0.000 0.000 0.267 258 I C 0.730 176.742 176.117 -0.176 0.000 1.263 258 I CA 0.517 61.629 61.300 -0.315 0.000 1.471 258 I CB -0.069 37.495 38.000 -0.728 0.000 1.089 258 I HN 0.187 nan 8.210 nan 0.000 0.468 259 R N 1.465 121.926 120.500 -0.065 0.000 3.758 259 R HA -0.188 4.151 4.340 -0.000 0.000 0.299 259 R C -0.810 175.450 176.300 -0.067 0.000 1.182 259 R CA 0.616 56.688 56.100 -0.046 0.000 0.809 259 R CB -2.126 28.157 30.300 -0.027 0.000 1.249 259 R HN 0.479 nan 8.270 nan 0.000 0.497 260 N N -0.349 118.293 118.700 -0.097 0.000 2.367 260 N HA 0.269 5.009 4.740 -0.000 0.000 0.278 260 N C -2.935 172.512 175.510 -0.106 0.000 1.117 260 N CA -1.387 51.601 53.050 -0.104 0.000 0.867 260 N CB 2.621 41.024 38.487 -0.140 0.000 1.649 260 N HN -0.220 nan 8.380 nan 0.000 0.479 261 P HA 0.267 nan 4.420 nan 0.000 0.284 261 P C -0.877 176.321 177.300 -0.170 0.000 1.343 261 P CA -0.258 62.771 63.100 -0.117 0.000 0.826 261 P CB 0.572 32.201 31.700 -0.117 0.000 0.956 262 V N 2.880 122.711 119.914 -0.139 0.000 2.409 262 V HA 0.295 4.415 4.120 -0.000 0.000 0.290 262 V C 0.129 176.158 176.094 -0.108 0.000 1.017 262 V CA -0.425 61.779 62.300 -0.162 0.000 0.841 262 V CB 1.704 33.414 31.823 -0.189 0.000 1.003 262 V HN 0.325 nan 8.190 nan 0.000 0.426 263 S N 5.417 121.012 115.700 -0.175 0.000 2.422 263 S HA 0.520 4.989 4.470 -0.000 0.000 0.298 263 S C -0.364 174.261 174.600 0.041 0.000 1.118 263 S CA -0.352 57.830 58.200 -0.029 0.000 1.083 263 S CB 1.076 64.291 63.200 0.025 0.000 0.971 263 S HN 0.605 nan 8.310 nan 0.000 0.478 264 L N 6.255 127.504 121.223 0.044 0.000 2.283 264 L HA 0.501 4.841 4.340 -0.000 0.000 0.287 264 L C -0.868 176.063 176.870 0.103 0.000 1.073 264 L CA 0.112 54.973 54.840 0.035 0.000 0.822 264 L CB 0.352 42.410 42.059 -0.002 0.000 1.186 264 L HN 0.407 nan 8.230 nan 0.000 0.436 265 V N 5.960 125.946 119.914 0.120 0.000 2.540 265 V HA 0.395 4.515 4.120 -0.000 0.000 0.302 265 V C -0.409 175.740 176.094 0.092 0.000 1.035 265 V CA -0.748 61.625 62.300 0.122 0.000 0.873 265 V CB 2.252 34.172 31.823 0.160 0.000 0.992 265 V HN 0.414 nan 8.190 nan 0.000 0.428 266 V N 5.150 125.106 119.914 0.070 0.000 2.389 266 V HA 0.224 4.344 4.120 -0.000 0.000 0.264 266 V C 1.278 177.389 176.094 0.028 0.000 1.049 266 V CA 0.634 62.963 62.300 0.049 0.000 0.932 266 V CB 1.114 32.960 31.823 0.039 0.000 1.011 266 V HN 1.109 nan 8.190 nan 0.000 0.475 267 T N 2.469 117.044 114.554 0.035 0.000 3.023 267 T HA 0.297 4.647 4.350 -0.000 0.000 0.249 267 T C 0.719 175.429 174.700 0.016 0.000 1.050 267 T CA -0.036 62.081 62.100 0.028 0.000 1.088 267 T CB 0.372 69.278 68.868 0.063 0.000 0.946 267 T HN 0.501 nan 8.240 nan 0.000 0.480 268 R N 0.145 120.648 120.500 0.005 0.000 2.651 268 R HA 0.727 5.067 4.340 -0.000 0.000 0.278 268 R C -2.018 174.272 176.300 -0.016 0.000 1.010 268 R CA -0.762 55.330 56.100 -0.012 0.000 0.896 268 R CB 2.566 32.851 30.300 -0.026 0.000 1.211 268 R HN 0.230 nan 8.270 nan 0.000 0.456 269 L N 2.501 123.726 121.223 0.004 0.000 2.439 269 L HA 0.585 4.924 4.340 -0.000 0.000 0.270 269 L C -1.589 175.309 176.870 0.046 0.000 0.972 269 L CA -0.816 54.040 54.840 0.026 0.000 0.836 269 L CB 2.006 44.078 42.059 0.020 0.000 1.255 269 L HN 0.374 nan 8.230 nan 0.000 0.404 270 V N 6.073 126.035 119.914 0.080 0.000 2.487 270 V HA 0.495 4.614 4.120 -0.000 0.000 0.298 270 V C -0.097 176.065 176.094 0.113 0.000 1.028 270 V CA -0.389 61.979 62.300 0.113 0.000 0.860 270 V CB 1.846 33.780 31.823 0.185 0.000 0.991 270 V HN 0.575 nan 8.190 nan 0.000 0.427 271 I N 5.634 126.257 120.570 0.088 0.000 2.378 271 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 271 I C -0.176 175.980 176.117 0.065 0.000 0.992 271 I CA -0.266 61.074 61.300 0.066 0.000 1.154 271 I CB 1.480 39.509 38.000 0.049 0.000 1.315 271 I HN 0.405 nan 8.210 nan 0.000 0.448 278 G N 2.845 111.571 108.800 -0.122 0.000 3.000 278 G HA2 0.623 4.582 3.960 -0.000 0.000 0.170 278 G HA3 0.623 4.582 3.960 -0.000 0.000 0.170 278 G C -2.460 172.096 174.900 -0.572 0.000 1.160 278 G CA -0.577 44.190 45.100 -0.556 0.000 0.945 278 G HN 0.367 nan 8.290 nan 0.000 0.593 279 P HA 0.241 nan 4.420 nan 0.000 0.272 279 P C -0.760 176.431 177.300 -0.181 0.000 1.223 279 P CA -0.277 62.615 63.100 -0.347 0.000 0.784 279 P CB 0.710 32.260 31.700 -0.250 0.000 0.923 280 Q N 1.633 121.388 119.800 -0.075 0.000 2.307 280 Q HA 0.215 4.555 4.340 -0.000 0.000 0.259 280 Q C -1.169 174.801 176.000 -0.051 0.000 0.998 280 Q CA -0.066 55.706 55.803 -0.051 0.000 0.923 280 Q CB 0.469 29.198 28.738 -0.016 0.000 1.196 280 Q HN 0.189 nan 8.270 nan 0.000 0.416 281 V N 4.055 123.929 119.914 -0.066 0.000 2.350 281 V HA 0.668 4.788 4.120 -0.000 0.000 0.285 281 V C 0.493 176.556 176.094 -0.052 0.000 1.014 281 V CA -0.423 61.836 62.300 -0.068 0.000 0.831 281 V CB 1.318 33.084 31.823 -0.095 0.000 1.000 281 V HN 0.817 nan 8.190 nan 0.000 0.433 282 G N 4.893 113.668 108.800 -0.042 0.000 3.140 282 G HA2 0.633 4.593 3.960 -0.000 0.000 0.271 282 G HA3 0.633 4.593 3.960 -0.000 0.000 0.271 282 G C -2.380 172.499 174.900 -0.035 0.000 1.370 282 G CA -1.120 43.960 45.100 -0.034 0.000 1.014 282 G HN 0.443 nan 8.290 nan 0.000 0.541 283 P HA 0.059 nan 4.420 nan 0.000 0.219 283 P C 1.059 178.344 177.300 -0.026 0.000 1.150 283 P CA 0.554 63.636 63.100 -0.030 0.000 0.814 283 P CB 0.260 31.945 31.700 -0.025 0.000 0.787 284 S N -0.450 115.238 115.700 -0.020 0.000 2.466 284 S HA 0.312 4.782 4.470 -0.000 0.000 0.286 284 S C 1.443 176.033 174.600 -0.017 0.000 1.221 284 S CA -0.032 58.159 58.200 -0.015 0.000 1.091 284 S CB -0.102 63.093 63.200 -0.009 0.000 0.956 284 S HN 0.091 nan 8.310 nan 0.000 0.501 285 A N 5.846 128.655 122.820 -0.018 0.000 1.898 285 A HA 0.137 4.457 4.320 -0.000 0.000 0.216 285 A C 2.400 179.980 177.584 -0.007 0.000 1.181 285 A CA 1.538 53.563 52.037 -0.019 0.000 0.620 285 A CB -1.278 17.709 19.000 -0.020 0.000 0.819 285 A HN 1.160 nan 8.150 nan 0.000 0.442 286 A N -0.922 121.895 122.820 -0.004 0.000 1.908 286 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 286 A C 2.196 179.787 177.584 0.011 0.000 1.181 286 A CA 1.855 53.893 52.037 0.002 0.000 0.627 286 A CB -0.541 18.458 19.000 -0.001 0.000 0.818 286 A HN 0.648 nan 8.150 nan 0.000 0.445 287 Q N -1.155 118.650 119.800 0.008 0.000 2.049 287 Q HA -0.120 4.220 4.340 -0.000 0.000 0.198 287 Q C 2.122 178.136 176.000 0.023 0.000 0.971 287 Q CA 1.850 57.661 55.803 0.014 0.000 0.833 287 Q CB -0.164 28.578 28.738 0.006 0.000 0.896 287 Q HN 0.661 nan 8.270 nan 0.000 0.434 288 T N 1.734 116.295 114.554 0.012 0.000 2.788 288 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 288 T C 1.721 176.460 174.700 0.066 0.000 1.044 288 T CA 1.126 63.235 62.100 0.015 0.000 1.139 288 T CB -0.242 68.610 68.868 -0.027 0.000 0.867 288 T HN 0.186 nan 8.240 nan 0.000 0.454 289 L N 1.219 122.480 121.223 0.064 0.000 2.027 289 L HA 0.008 4.348 4.340 -0.000 0.000 0.206 289 L C 2.471 179.426 176.870 0.141 0.000 1.074 289 L CA 1.689 56.599 54.840 0.118 0.000 0.745 289 L CB -0.411 41.690 42.059 0.070 0.000 0.898 289 L HN -0.051 nan 8.230 nan 0.000 0.433 290 R N -0.649 119.903 120.500 0.087 0.000 2.105 290 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 290 R C 2.526 178.881 176.300 0.093 0.000 1.135 290 R CA 1.409 57.552 56.100 0.073 0.000 0.967 290 R CB -1.123 29.205 30.300 0.047 0.000 0.861 290 R HN 0.525 nan 8.270 nan 0.000 0.442 291 S N 0.303 116.067 115.700 0.107 0.000 2.345 291 S HA -0.135 4.335 4.470 -0.000 0.000 0.220 291 S C 1.760 176.481 174.600 0.202 0.000 1.031 291 S CA 0.978 59.251 58.200 0.122 0.000 0.996 291 S CB -0.312 62.937 63.200 0.082 0.000 0.882 291 S HN 0.330 nan 8.310 nan 0.000 0.445 292 F N 1.508 121.501 119.950 0.071 0.000 2.171 292 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 292 F C 2.564 178.496 175.800 0.221 0.000 1.090 292 F CA 1.294 59.377 58.000 0.138 0.000 1.293 292 F CB -1.080 37.953 39.000 0.054 0.000 1.013 292 F HN 0.350 nan 8.300 nan 0.000 0.486 293 c N 0.265 118.875 118.600 0.016 0.000 2.440 293 c HA 0.019 4.589 4.570 -0.000 0.000 0.278 293 c C 3.050 177.103 174.090 -0.062 0.000 1.295 293 c CA 1.285 57.556 56.329 -0.096 0.000 1.738 293 c CB -1.836 40.680 42.510 0.010 0.000 1.987 293 c HN 0.599 nan 8.230 nan 0.000 0.492 294 A N -1.934 120.900 122.820 0.024 0.000 2.072 294 A HA -0.053 4.266 4.320 -0.000 0.000 0.216 294 A C 1.797 179.418 177.584 0.061 0.000 1.156 294 A CA 0.971 53.029 52.037 0.034 0.000 0.701 294 A CB -0.722 18.312 19.000 0.057 0.000 0.816 294 A HN 0.828 nan 8.150 nan 0.000 0.458 295 W N 0.655 121.902 121.300 -0.088 0.000 2.452 295 W HA -0.150 4.510 4.660 -0.000 0.000 0.313 295 W C 2.310 178.763 176.519 -0.109 0.000 1.176 295 W CA 1.839 59.144 57.345 -0.066 0.000 1.350 295 W CB -0.307 29.146 29.460 -0.012 0.000 1.148 295 W HN 0.406 nan 8.180 nan 0.000 0.498 296 Q N 1.349 121.031 119.800 -0.196 0.000 2.224 296 Q HA -0.350 3.990 4.340 -0.000 0.000 0.213 296 Q C 2.173 178.034 176.000 -0.232 0.000 0.998 296 Q CA 2.501 58.059 55.803 -0.409 0.000 0.895 296 Q CB -0.876 27.555 28.738 -0.511 0.000 0.926 296 Q HN 0.470 nan 8.270 nan 0.000 0.417 297 R N -0.647 119.743 120.500 -0.183 0.000 2.159 297 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 297 R C 2.212 178.405 176.300 -0.177 0.000 1.131 297 R CA 1.226 57.239 56.100 -0.146 0.000 0.982 297 R CB -0.482 29.754 30.300 -0.107 0.000 0.868 297 R HN 0.473 nan 8.270 nan 0.000 0.453 298 G N -0.121 108.526 108.800 -0.254 0.000 2.484 298 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 298 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 298 G C 1.209 175.972 174.900 -0.229 0.000 1.130 298 G CA 0.113 45.068 45.100 -0.243 0.000 0.784 298 G HN 0.233 nan 8.290 nan 0.000 0.543 299 L N 0.104 121.176 121.223 -0.253 0.000 2.558 299 L HA 0.206 4.546 4.340 -0.000 0.000 0.225 299 L C 1.275 178.179 176.870 0.057 0.000 1.128 299 L CA -0.384 54.390 54.840 -0.109 0.000 0.868 299 L CB -0.166 41.788 42.059 -0.174 0.000 1.006 299 L HN 0.051 nan 8.230 nan 0.000 0.454 300 N N 0.194 118.823 118.700 -0.118 0.000 2.366 300 N HA 0.219 4.958 4.740 -0.000 0.000 0.277 300 N C -0.014 175.357 175.510 -0.231 0.000 1.275 300 N CA 0.309 53.085 53.050 -0.456 0.000 0.964 300 N CB 0.929 38.973 38.487 -0.739 0.000 1.167 300 N HN 0.008 nan 8.380 nan 0.000 0.568 301 T N -2.964 111.475 114.554 -0.191 0.000 2.903 301 T HA 0.463 4.813 4.350 -0.000 0.000 0.299 301 T C -2.054 172.677 174.700 0.052 0.000 1.093 301 T CA -1.439 60.646 62.100 -0.025 0.000 1.002 301 T CB 1.774 70.657 68.868 0.024 0.000 1.127 301 T HN 0.145 nan 8.240 nan 0.000 0.488 302 P HA -0.077 nan 4.420 nan 0.000 0.214 302 P C 0.262 177.526 177.300 -0.060 0.000 1.172 302 P CA 1.303 64.391 63.100 -0.020 0.000 0.925 302 P CB 0.094 31.775 31.700 -0.033 0.000 0.793 303 E N -1.531 118.607 120.200 -0.104 0.000 2.227 303 E HA 0.092 4.442 4.350 -0.000 0.000 0.268 303 E C 0.186 176.523 176.600 -0.439 0.000 0.990 303 E CA -0.427 55.839 56.400 -0.224 0.000 0.856 303 E CB 0.632 30.252 29.700 -0.133 0.000 1.159 303 E HN -0.078 nan 8.360 nan 0.000 0.401 304 D N 0.174 120.242 120.400 -0.554 0.000 2.340 304 D HA -0.036 4.603 4.640 -0.000 0.000 0.220 304 D C 1.528 177.711 176.300 -0.195 0.000 1.039 304 D CA 0.355 54.019 54.000 -0.561 0.000 0.866 304 D CB 0.188 40.712 40.800 -0.460 0.000 0.913 304 D HN 0.296 nan 8.370 nan 0.000 0.523 305 S N -0.577 115.035 115.700 -0.146 0.000 2.383 305 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 305 S C 0.780 175.353 174.600 -0.045 0.000 1.026 305 S CA 0.294 58.448 58.200 -0.076 0.000 0.981 305 S CB -0.146 63.015 63.200 -0.065 0.000 0.818 305 S HN 0.183 nan 8.310 nan 0.000 0.472 306 D N 2.091 122.468 120.400 -0.038 0.000 2.371 306 D HA 0.119 4.759 4.640 -0.000 0.000 0.256 306 D C -1.599 174.721 176.300 0.032 0.000 1.193 306 D CA -1.729 52.271 54.000 -0.001 0.000 0.881 306 D CB 1.552 42.356 40.800 0.006 0.000 1.143 306 D HN 0.213 nan 8.370 nan 0.000 0.473 307 P HA -0.117 nan 4.420 nan 0.000 0.227 307 P C 0.391 177.726 177.300 0.059 0.000 1.145 307 P CA 0.737 63.857 63.100 0.033 0.000 0.769 307 P CB 0.485 32.194 31.700 0.016 0.000 0.769 308 D N -2.206 118.235 120.400 0.069 0.000 2.360 308 D HA -0.007 4.633 4.640 -0.000 0.000 0.210 308 D C 0.555 176.927 176.300 0.119 0.000 1.047 308 D CA 0.119 54.172 54.000 0.088 0.000 0.854 308 D CB -0.466 40.370 40.800 0.060 0.000 0.936 308 D HN 0.303 nan 8.370 nan 0.000 0.514 309 H N 0.126 119.191 119.070 -0.008 0.000 2.732 309 H HA 0.249 4.805 4.556 -0.001 0.000 0.351 309 H C -0.542 174.787 175.328 0.001 0.000 1.090 309 H CA -0.088 55.898 56.048 -0.105 0.000 1.431 309 H CB 0.160 29.849 29.762 -0.123 0.000 1.447 309 H HN -0.180 nan 8.280 nan 0.000 0.582 310 F N 1.548 121.231 119.950 -0.444 0.000 2.576 310 F HA 0.356 4.882 4.527 -0.001 0.000 0.313 310 F C -0.015 175.617 175.800 -0.279 0.000 1.078 310 F CA -1.099 56.765 58.000 -0.226 0.000 0.921 310 F CB 1.424 40.337 39.000 -0.144 0.000 1.232 310 F HN 0.411 nan 8.300 nan 0.000 0.459 311 D N 0.362 120.835 120.400 0.120 0.000 2.354 311 D HA 0.097 4.737 4.640 -0.000 0.000 0.209 311 D C 0.095 176.445 176.300 0.085 0.000 1.015 311 D CA 0.876 54.911 54.000 0.060 0.000 0.867 311 D CB 0.914 41.758 40.800 0.073 0.000 0.933 311 D HN 0.564 nan 8.370 nan 0.000 0.520 312 T N -0.320 114.357 114.554 0.205 0.000 2.942 312 T HA 0.560 4.910 4.350 -0.000 0.000 0.327 312 T C -1.891 172.909 174.700 0.167 0.000 1.360 312 T CA -0.579 61.608 62.100 0.146 0.000 1.055 312 T CB 2.023 70.921 68.868 0.049 0.000 1.261 312 T HN -0.050 nan 8.240 nan 0.000 0.485 313 A N 3.315 126.217 122.820 0.137 0.000 2.343 313 A HA 0.871 5.191 4.320 -0.000 0.000 0.308 313 A C -1.104 176.672 177.584 0.321 0.000 1.092 313 A CA -0.615 51.498 52.037 0.127 0.000 0.751 313 A CB 0.789 19.787 19.000 -0.004 0.000 1.203 313 A HN 0.849 nan 8.150 nan 0.000 0.452 314 I N 3.187 123.916 120.570 0.265 0.000 2.447 314 I HA 0.500 4.669 4.170 -0.000 0.000 0.287 314 I C -1.411 174.571 176.117 -0.224 0.000 1.023 314 I CA -1.054 60.263 61.300 0.029 0.000 1.083 314 I CB 1.439 39.375 38.000 -0.107 0.000 1.245 314 I HN 0.700 nan 8.210 nan 0.000 0.434 315 L N 8.061 128.809 121.223 -0.792 0.000 2.334 315 L HA 0.586 4.926 4.340 -0.000 0.000 0.277 315 L C -1.636 174.841 176.870 -0.656 0.000 1.075 315 L CA 0.357 54.660 54.840 -0.896 0.000 0.804 315 L CB 1.078 42.184 42.059 -1.588 0.000 1.174 315 L HN 0.404 nan 8.230 nan 0.000 0.438 316 F N 3.002 122.812 119.950 -0.234 0.000 2.482 316 F HA 0.634 5.161 4.527 -0.001 0.000 0.331 316 F C 0.413 176.130 175.800 -0.137 0.000 1.115 316 F CA -0.365 57.550 58.000 -0.141 0.000 0.955 316 F CB 2.160 41.119 39.000 -0.067 0.000 1.136 316 F HN 0.498 nan 8.300 nan 0.000 0.452 317 T N 2.433 117.009 114.554 0.036 0.000 2.909 317 T HA 0.373 4.723 4.350 -0.000 0.000 0.299 317 T C 0.634 175.311 174.700 -0.038 0.000 1.073 317 T CA -0.698 61.388 62.100 -0.025 0.000 0.999 317 T CB 1.238 70.050 68.868 -0.093 0.000 1.098 317 T HN 0.533 nan 8.240 nan 0.000 0.477 318 R N 1.498 121.956 120.500 -0.069 0.000 2.297 318 R HA 0.110 4.450 4.340 -0.000 0.000 0.197 318 R C 0.640 176.861 176.300 -0.131 0.000 0.943 318 R CA -0.002 56.008 56.100 -0.150 0.000 1.038 318 R CB -0.530 29.641 30.300 -0.214 0.000 0.957 318 R HN 0.608 nan 8.270 nan 0.000 0.484 319 Q N 2.098 121.843 119.800 -0.093 0.000 2.286 319 Q HA -0.093 4.247 4.340 -0.000 0.000 0.290 319 Q C -0.678 175.271 176.000 -0.086 0.000 1.049 319 Q CA 0.299 56.053 55.803 -0.081 0.000 0.923 319 Q CB 0.506 29.200 28.738 -0.073 0.000 1.183 319 Q HN -0.133 nan 8.270 nan 0.000 0.383 320 D N 4.329 124.682 120.400 -0.078 0.000 2.367 320 D HA 0.088 4.728 4.640 -0.000 0.000 0.255 320 D C -0.655 175.608 176.300 -0.060 0.000 1.300 320 D CA 0.080 54.035 54.000 -0.073 0.000 0.959 320 D CB -0.104 40.657 40.800 -0.065 0.000 1.064 320 D HN 0.580 nan 8.370 nan 0.000 0.509 321 L N 3.054 124.239 121.223 -0.063 0.000 2.416 321 L HA 0.182 4.522 4.340 -0.000 0.000 0.272 321 L C 0.248 177.092 176.870 -0.043 0.000 1.161 321 L CA -0.324 54.484 54.840 -0.054 0.000 0.845 321 L CB 1.008 43.032 42.059 -0.059 0.000 1.119 321 L HN 0.424 nan 8.230 nan 0.000 0.464 322 c N 3.184 121.764 118.600 -0.034 0.000 2.481 322 c HA 0.702 5.272 4.570 -0.000 0.000 0.324 322 c C 0.804 174.882 174.090 -0.019 0.000 1.170 322 c CA -0.519 55.794 56.329 -0.027 0.000 1.361 322 c CB 0.613 43.108 42.510 -0.025 0.000 1.977 322 c HN 0.970 nan 8.230 nan 0.000 0.459 323 G N 2.797 111.587 108.800 -0.015 0.000 2.489 323 G HA2 0.363 4.323 3.960 -0.000 0.000 0.271 323 G HA3 0.363 4.323 3.960 -0.000 0.000 0.271 323 G C 0.964 175.859 174.900 -0.007 0.000 1.427 323 G CA 0.205 45.300 45.100 -0.009 0.000 1.057 323 G HN 0.725 nan 8.290 nan 0.000 0.532 324 V N -0.360 119.552 119.914 -0.004 0.000 2.719 324 V HA -0.038 4.082 4.120 -0.000 0.000 0.252 324 V C 2.587 178.679 176.094 -0.002 0.000 1.065 324 V CA 2.133 64.431 62.300 -0.003 0.000 1.086 324 V CB 0.223 32.046 31.823 -0.001 0.000 0.700 324 V HN 0.529 nan 8.190 nan 0.000 0.467 325 S N -1.875 113.824 115.700 -0.002 0.000 2.620 325 S HA 0.132 4.602 4.470 -0.000 0.000 0.234 325 S C 0.993 175.590 174.600 -0.004 0.000 1.064 325 S CA 0.782 58.981 58.200 -0.002 0.000 0.920 325 S CB 0.661 63.861 63.200 0.000 0.000 0.826 325 S HN 0.594 nan 8.310 nan 0.000 0.557 326 T N -1.189 113.361 114.554 -0.006 0.000 2.907 326 T HA 0.333 4.683 4.350 -0.000 0.000 0.290 326 T C -0.008 174.684 174.700 -0.014 0.000 1.066 326 T CA -0.515 61.579 62.100 -0.009 0.000 1.012 326 T CB 1.409 70.272 68.868 -0.009 0.000 1.184 326 T HN 0.163 nan 8.240 nan 0.000 0.522 327 c N 1.574 120.163 118.600 -0.018 0.000 2.791 327 c HA 0.257 4.827 4.570 -0.000 0.000 0.270 327 c C 1.737 175.808 174.090 -0.031 0.000 1.257 327 c CA -0.343 55.971 56.329 -0.025 0.000 1.699 327 c CB -1.145 41.349 42.510 -0.026 0.000 1.904 327 c HN 0.809 nan 8.230 nan 0.000 0.603 328 D N 0.898 121.282 120.400 -0.027 0.000 2.309 328 D HA -0.060 4.579 4.640 -0.000 0.000 0.212 328 D C 0.987 177.263 176.300 -0.040 0.000 0.968 328 D CA 0.850 54.830 54.000 -0.034 0.000 0.882 328 D CB -0.312 40.471 40.800 -0.028 0.000 0.918 328 D HN 0.387 nan 8.370 nan 0.000 0.503 329 T N 0.959 115.494 114.554 -0.033 0.000 2.891 329 T HA -0.008 4.342 4.350 -0.000 0.000 0.296 329 T C 1.510 176.184 174.700 -0.043 0.000 1.025 329 T CA 0.313 62.394 62.100 -0.031 0.000 1.149 329 T CB 0.779 69.634 68.868 -0.021 0.000 1.007 329 T HN 0.069 nan 8.240 nan 0.000 0.528 330 L N 2.175 123.370 121.223 -0.046 0.000 2.731 330 L HA 0.419 4.758 4.340 -0.000 0.000 0.240 330 L C 1.216 178.063 176.870 -0.040 0.000 1.120 330 L CA -0.136 54.673 54.840 -0.052 0.000 0.913 330 L CB 0.364 42.385 42.059 -0.063 0.000 1.213 330 L HN 0.853 nan 8.230 nan 0.000 0.515 331 G N -0.140 108.648 108.800 -0.020 0.000 2.356 331 G HA2 0.474 4.434 3.960 -0.000 0.000 0.294 331 G HA3 0.474 4.434 3.960 -0.000 0.000 0.294 331 G C -1.930 172.986 174.900 0.027 0.000 1.423 331 G CA -0.476 44.620 45.100 -0.008 0.000 0.806 331 G HN -0.174 nan 8.290 nan 0.000 0.527 332 M N -0.075 119.541 119.600 0.026 0.000 2.413 332 M HA 0.703 5.182 4.480 -0.000 0.000 0.287 332 M C -1.487 174.832 176.300 0.032 0.000 1.186 332 M CA -0.502 54.812 55.300 0.023 0.000 0.927 332 M CB 2.200 34.799 32.600 -0.002 0.000 1.715 332 M HN 1.806 nan 8.290 nan 0.000 0.478 333 A N 2.514 125.334 122.820 0.000 0.000 2.566 333 A HA 0.623 4.942 4.320 -0.000 0.000 0.297 333 A C -1.921 175.622 177.584 -0.068 0.000 1.059 333 A CA -0.833 51.210 52.037 0.011 0.000 0.691 333 A CB 1.416 20.469 19.000 0.088 0.000 1.282 333 A HN 0.736 nan 8.150 nan 0.000 0.401 334 D N 0.933 121.312 120.400 -0.035 0.000 2.341 334 D HA 0.375 5.015 4.640 -0.000 0.000 0.245 334 D C -0.062 176.205 176.300 -0.055 0.000 1.106 334 D CA 0.230 54.196 54.000 -0.058 0.000 0.905 334 D CB 1.716 42.500 40.800 -0.027 0.000 1.202 334 D HN 0.206 nan 8.370 nan 0.000 0.426 335 V N 1.061 120.929 119.914 -0.078 0.000 2.432 335 V HA 0.457 4.577 4.120 -0.000 0.000 0.275 335 V C 0.990 177.016 176.094 -0.114 0.000 1.043 335 V CA -0.137 62.120 62.300 -0.072 0.000 0.925 335 V CB 0.807 32.593 31.823 -0.061 0.000 0.985 335 V HN 0.863 nan 8.190 nan 0.000 0.466 336 G N 3.925 112.589 108.800 -0.227 0.000 2.470 336 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.286 336 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.286 336 G C 0.296 175.178 174.900 -0.031 0.000 1.115 336 G CA 0.320 45.197 45.100 -0.372 0.000 1.122 336 G HN 1.310 nan 8.290 nan 0.000 0.522 337 T N -3.556 110.987 114.554 -0.018 0.000 3.087 337 T HA 0.331 4.681 4.350 -0.000 0.000 0.283 337 T C 1.926 176.655 174.700 0.049 0.000 0.956 337 T CA 1.116 63.247 62.100 0.051 0.000 0.894 337 T CB 0.821 69.693 68.868 0.006 0.000 1.160 337 T HN 1.013 nan 8.240 nan 0.000 0.532 338 V N 1.101 121.034 119.914 0.032 0.000 2.469 338 V HA -0.114 4.006 4.120 -0.000 0.000 0.251 338 V C 1.904 177.965 176.094 -0.054 0.000 1.064 338 V CA 1.843 64.076 62.300 -0.112 0.000 1.066 338 V CB -0.579 30.998 31.823 -0.410 0.000 0.667 338 V HN 0.818 nan 8.190 nan 0.000 0.461 339 c N 0.112 118.717 118.600 0.008 0.000 2.884 339 c HA 0.303 4.873 4.570 -0.000 0.000 0.287 339 c C 0.614 174.721 174.090 0.029 0.000 1.310 339 c CA -0.741 55.545 56.329 -0.072 0.000 1.725 339 c CB -0.994 41.338 42.510 -0.297 0.000 2.060 339 c HN 0.540 nan 8.230 nan 0.000 0.618 340 D N 1.480 121.914 120.400 0.057 0.000 2.443 340 D HA 0.201 4.840 4.640 -0.000 0.000 0.221 340 D C -1.790 174.517 176.300 0.011 0.000 1.097 340 D CA -1.540 52.492 54.000 0.054 0.000 0.865 340 D CB 1.390 42.231 40.800 0.070 0.000 1.034 340 D HN 0.079 nan 8.370 nan 0.000 0.511 341 P HA -0.069 nan 4.420 nan 0.000 0.226 341 P C 0.640 177.899 177.300 -0.068 0.000 1.146 341 P CA 0.682 63.736 63.100 -0.077 0.000 0.773 341 P CB 0.390 32.031 31.700 -0.099 0.000 0.772 342 A N -1.101 121.700 122.820 -0.032 0.000 2.220 342 A HA 0.098 4.417 4.320 -0.000 0.000 0.211 342 A C 1.977 179.554 177.584 -0.012 0.000 1.176 342 A CA 0.488 52.508 52.037 -0.027 0.000 0.834 342 A CB -0.100 18.891 19.000 -0.015 0.000 0.868 342 A HN 0.060 nan 8.150 nan 0.000 0.488 343 R N -1.216 119.285 120.500 0.001 0.000 2.453 343 R HA 0.167 4.507 4.340 -0.000 0.000 0.233 343 R C 0.412 176.721 176.300 0.016 0.000 0.895 343 R CA 0.244 56.351 56.100 0.012 0.000 1.028 343 R CB 0.204 30.517 30.300 0.021 0.000 1.255 343 R HN 0.280 nan 8.270 nan 0.000 0.571 344 S N 1.365 117.072 115.700 0.012 0.000 2.962 344 S HA 0.129 4.599 4.470 -0.000 0.000 0.320 344 S C -0.515 174.113 174.600 0.046 0.000 1.186 344 S CA 0.009 58.217 58.200 0.014 0.000 1.180 344 S CB -0.607 62.595 63.200 0.003 0.000 1.491 344 S HN 0.246 nan 8.310 nan 0.000 0.556 345 c N 3.462 122.099 118.600 0.063 0.000 2.783 345 c HA 0.884 5.454 4.570 -0.000 0.000 0.312 345 c C -0.169 174.012 174.090 0.151 0.000 1.182 345 c CA -0.641 55.768 56.329 0.132 0.000 1.432 345 c CB 1.161 43.741 42.510 0.116 0.000 1.933 345 c HN 0.885 nan 8.230 nan 0.000 0.473 346 A N 3.166 126.114 122.820 0.212 0.000 2.520 346 A HA 0.901 5.220 4.320 -0.000 0.000 0.298 346 A C -1.007 176.562 177.584 -0.025 0.000 1.051 346 A CA -0.459 51.635 52.037 0.094 0.000 0.690 346 A CB 0.953 19.985 19.000 0.053 0.000 1.281 346 A HN 1.069 nan 8.150 nan 0.000 0.402 347 I N -0.656 119.856 120.570 -0.095 0.000 2.603 347 I HA 0.911 5.080 4.170 -0.000 0.000 0.300 347 I C -1.120 174.856 176.117 -0.234 0.000 1.017 347 I CA -1.152 59.993 61.300 -0.258 0.000 1.098 347 I CB 2.071 39.946 38.000 -0.208 0.000 1.279 347 I HN 0.240 nan 8.210 nan 0.000 0.437 348 V N 3.898 123.610 119.914 -0.336 0.000 2.623 348 V HA 0.307 4.427 4.120 -0.000 0.000 0.304 348 V C -0.272 175.752 176.094 -0.116 0.000 1.054 348 V CA -0.528 61.633 62.300 -0.232 0.000 0.882 348 V CB 1.707 33.318 31.823 -0.352 0.000 1.002 348 V HN 0.887 nan 8.190 nan 0.000 0.424 349 E N 3.056 123.217 120.200 -0.064 0.000 2.180 349 E HA 0.160 4.509 4.350 -0.000 0.000 0.283 349 E C -0.808 175.783 176.600 -0.015 0.000 1.061 349 E CA -0.471 55.899 56.400 -0.051 0.000 0.861 349 E CB 0.793 30.450 29.700 -0.072 0.000 1.056 349 E HN 0.748 nan 8.360 nan 0.000 0.407 350 D N 4.189 124.594 120.400 0.008 0.000 2.336 350 D HA 0.008 4.648 4.640 -0.000 0.000 0.249 350 D C -0.626 175.594 176.300 -0.133 0.000 1.213 350 D CA -0.351 53.665 54.000 0.026 0.000 0.870 350 D CB 0.691 41.559 40.800 0.113 0.000 1.076 350 D HN 0.404 nan 8.370 nan 0.000 0.483 351 D N 3.146 123.463 120.400 -0.138 0.000 2.788 351 D HA 0.387 5.026 4.640 -0.000 0.000 0.289 351 D C 0.749 176.912 176.300 -0.228 0.000 1.340 351 D CA -0.505 53.349 54.000 -0.244 0.000 0.831 351 D CB -0.035 40.623 40.800 -0.237 0.000 1.103 351 D HN 0.557 nan 8.370 nan 0.000 0.476 352 G N 0.045 108.766 108.800 -0.131 0.000 2.483 352 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.521 352 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.521 352 G C 0.423 175.313 174.900 -0.017 0.000 1.278 352 G CA -0.359 44.712 45.100 -0.048 0.000 0.965 352 G HN 0.212 nan 8.290 nan 0.000 0.504 353 L N 1.316 122.493 121.223 -0.077 0.000 2.187 353 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 353 L C 3.307 179.934 176.870 -0.405 0.000 1.100 353 L CA 2.316 57.024 54.840 -0.220 0.000 0.765 353 L CB -0.384 41.569 42.059 -0.176 0.000 0.904 353 L HN 0.781 nan 8.230 nan 0.000 0.437 354 Q N -0.079 119.495 119.800 -0.376 0.000 2.325 354 Q HA -0.242 4.097 4.340 -0.000 0.000 0.211 354 Q C 2.038 177.829 176.000 -0.348 0.000 0.988 354 Q CA 1.966 57.476 55.803 -0.489 0.000 0.887 354 Q CB -0.969 27.657 28.738 -0.186 0.000 0.915 354 Q HN 0.668 nan 8.270 nan 0.000 0.440 355 S N 0.921 116.509 115.700 -0.187 0.000 2.419 355 S HA -0.006 4.464 4.470 -0.000 0.000 0.233 355 S C 2.152 176.775 174.600 0.038 0.000 1.016 355 S CA 0.901 59.091 58.200 -0.017 0.000 0.974 355 S CB -0.401 62.853 63.200 0.091 0.000 0.786 355 S HN 0.543 nan 8.310 nan 0.000 0.492 356 A N 1.579 124.322 122.820 -0.129 0.000 1.940 356 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 356 A C 1.868 179.577 177.584 0.209 0.000 1.176 356 A CA 1.560 53.591 52.037 -0.009 0.000 0.631 356 A CB -0.965 17.944 19.000 -0.151 0.000 0.814 356 A HN 0.540 nan 8.150 nan 0.000 0.446 357 F N 0.716 120.696 119.950 0.051 0.000 2.186 357 F HA -0.064 4.462 4.527 -0.001 0.000 0.299 357 F C 2.691 178.520 175.800 0.048 0.000 1.090 357 F CA 1.276 59.286 58.000 0.017 0.000 1.307 357 F CB -1.709 37.265 39.000 -0.043 0.000 1.019 357 F HN 0.154 nan 8.300 nan 0.000 0.489 358 T N 0.305 114.987 114.554 0.213 0.000 2.746 358 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 358 T C 2.343 177.167 174.700 0.207 0.000 1.039 358 T CA 1.320 63.505 62.100 0.142 0.000 1.142 358 T CB -0.679 68.227 68.868 0.063 0.000 0.866 358 T HN 0.253 nan 8.240 nan 0.000 0.444 359 A N 1.794 124.744 122.820 0.216 0.000 1.858 359 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 359 A C 2.721 180.509 177.584 0.339 0.000 1.190 359 A CA 1.921 54.097 52.037 0.232 0.000 0.617 359 A CB -1.317 17.852 19.000 0.280 0.000 0.827 359 A HN 0.510 nan 8.150 nan 0.000 0.443 360 A N -0.988 122.063 122.820 0.385 0.000 1.948 360 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 360 A C 2.015 179.842 177.584 0.406 0.000 1.177 360 A CA 2.289 54.606 52.037 0.466 0.000 0.636 360 A CB -0.957 18.207 19.000 0.274 0.000 0.815 360 A HN 0.843 nan 8.150 nan 0.000 0.449 361 H N -0.984 118.197 119.070 0.186 0.000 2.321 361 H HA -0.113 4.443 4.556 -0.001 0.000 0.300 361 H C 2.228 177.665 175.328 0.181 0.000 1.087 361 H CA 1.907 58.028 56.048 0.122 0.000 1.319 361 H CB 0.031 29.835 29.762 0.071 0.000 1.379 361 H HN 0.361 nan 8.280 nan 0.000 0.501 362 Q N 0.369 120.401 119.800 0.387 0.000 2.084 362 Q HA -0.105 4.234 4.340 -0.000 0.000 0.202 362 Q C 2.662 178.833 176.000 0.286 0.000 0.978 362 Q CA 1.178 57.186 55.803 0.343 0.000 0.844 362 Q CB -0.285 28.595 28.738 0.237 0.000 0.898 362 Q HN 0.536 nan 8.270 nan 0.000 0.426 363 L N -0.266 121.165 121.223 0.346 0.000 2.141 363 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 363 L C 2.338 179.519 176.870 0.518 0.000 1.094 363 L CA 0.983 56.066 54.840 0.404 0.000 0.763 363 L CB -0.849 41.493 42.059 0.471 0.000 0.908 363 L HN 0.267 nan 8.230 nan 0.000 0.437 364 G N -0.791 108.296 108.800 0.479 0.000 2.529 364 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.219 364 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.219 364 G C 1.388 176.328 174.900 0.066 0.000 1.177 364 G CA 0.833 46.082 45.100 0.248 0.000 0.773 364 G HN 0.346 nan 8.290 nan 0.000 0.573 365 H N 0.106 119.185 119.070 0.016 0.000 2.319 365 H HA -0.069 4.487 4.556 -0.001 0.000 0.299 365 H C 2.929 178.215 175.328 -0.071 0.000 1.092 365 H CA 1.404 57.413 56.048 -0.065 0.000 1.302 365 H CB -0.730 28.996 29.762 -0.060 0.000 1.373 365 H HN 0.178 nan 8.280 nan 0.000 0.497 366 V N 0.623 120.602 119.914 0.108 0.000 2.380 366 V HA -0.250 3.870 4.120 -0.000 0.000 0.251 366 V C 1.769 177.722 176.094 -0.236 0.000 1.063 366 V CA 1.484 63.755 62.300 -0.047 0.000 1.055 366 V CB -0.730 31.068 31.823 -0.042 0.000 0.657 366 V HN 0.211 nan 8.190 nan 0.000 0.455 367 F N 0.131 120.005 119.950 -0.127 0.000 2.676 367 F HA 0.195 4.722 4.527 -0.001 0.000 0.300 367 F C 1.413 176.841 175.800 -0.620 0.000 1.160 367 F CA 0.509 58.340 58.000 -0.280 0.000 1.401 367 F CB -0.401 38.583 39.000 -0.028 0.000 1.037 367 F HN 0.266 nan 8.300 nan 0.000 0.522 368 N N -0.294 118.115 118.700 -0.485 0.000 2.948 368 N HA -0.230 4.510 4.740 -0.000 0.000 0.239 368 N C -0.089 175.397 175.510 -0.040 0.000 0.954 368 N CA 0.645 53.442 53.050 -0.421 0.000 0.941 368 N CB -1.178 36.783 38.487 -0.876 0.000 1.101 368 N HN 0.212 nan 8.380 nan 0.000 0.579 369 M N 0.804 120.364 119.600 -0.066 0.000 2.242 369 M HA 0.270 4.750 4.480 -0.000 0.000 0.344 369 M C 0.664 176.790 176.300 -0.290 0.000 1.140 369 M CA 0.144 55.340 55.300 -0.174 0.000 1.160 369 M CB 0.741 33.248 32.600 -0.155 0.000 1.491 369 M HN 0.055 nan 8.290 nan 0.000 0.459 370 L N 0.410 121.312 121.223 -0.536 0.000 2.347 370 L HA 0.454 4.793 4.340 -0.000 0.000 0.268 370 L C 0.075 176.796 176.870 -0.248 0.000 1.019 370 L CA -0.970 53.639 54.840 -0.384 0.000 0.806 370 L CB 1.127 42.905 42.059 -0.468 0.000 1.339 370 L HN 0.619 nan 8.230 nan 0.000 0.463 371 H N -0.438 118.579 119.070 -0.089 0.000 2.679 371 H HA -0.029 4.527 4.556 -0.000 0.000 0.369 371 H C -0.202 175.081 175.328 -0.075 0.000 1.178 371 H CA -0.600 55.422 56.048 -0.044 0.000 1.419 371 H CB 1.021 30.816 29.762 0.055 0.000 1.458 371 H HN 0.510 nan 8.280 nan 0.000 0.605 372 D N 0.575 121.034 120.400 0.100 0.000 2.371 372 D HA -0.117 4.523 4.640 -0.000 0.000 0.221 372 D C 1.112 177.436 176.300 0.040 0.000 0.986 372 D CA 0.652 54.674 54.000 0.037 0.000 0.899 372 D CB 0.011 40.844 40.800 0.055 0.000 0.902 372 D HN 0.573 nan 8.370 nan 0.000 0.530 373 N N -0.062 118.673 118.700 0.058 0.000 2.230 373 N HA -0.079 4.660 4.740 -0.000 0.000 0.202 373 N C 0.120 175.659 175.510 0.049 0.000 1.119 373 N CA -0.167 52.911 53.050 0.046 0.000 0.851 373 N CB -0.043 38.464 38.487 0.034 0.000 0.990 373 N HN -0.135 nan 8.380 nan 0.000 0.497 374 S N 0.216 115.945 115.700 0.048 0.000 2.585 374 S HA 0.187 4.657 4.470 -0.000 0.000 0.273 374 S C 1.111 175.727 174.600 0.027 0.000 1.339 374 S CA -0.530 57.688 58.200 0.030 0.000 1.028 374 S CB 1.586 64.781 63.200 -0.009 0.000 0.906 374 S HN 0.152 nan 8.310 nan 0.000 0.528 375 K N 1.619 122.040 120.400 0.035 0.000 2.044 375 K HA -0.084 4.235 4.320 -0.000 0.000 0.210 375 K C -0.629 176.006 176.600 0.057 0.000 1.049 375 K CA 1.763 58.075 56.287 0.042 0.000 0.927 375 K CB -1.329 31.197 32.500 0.043 0.000 0.713 375 K HN 0.625 nan 8.250 nan 0.000 0.443 376 P HA -0.128 nan 4.420 nan 0.000 0.217 376 P C 1.216 178.587 177.300 0.118 0.000 1.150 376 P CA 1.269 64.449 63.100 0.134 0.000 0.832 376 P CB -0.111 31.745 31.700 0.260 0.000 0.787 377 c N -0.258 118.373 118.600 0.052 0.000 2.429 377 c HA -0.078 4.492 4.570 -0.000 0.000 0.277 377 c C 2.889 176.999 174.090 0.034 0.000 1.262 377 c CA 0.296 56.639 56.329 0.024 0.000 1.733 377 c CB -1.610 40.877 42.510 -0.039 0.000 2.010 377 c HN 0.161 nan 8.230 nan 0.000 0.483 378 I N 1.109 121.699 120.570 0.033 0.000 2.145 378 I HA -0.236 3.933 4.170 -0.000 0.000 0.244 378 I C 2.719 178.858 176.117 0.036 0.000 1.075 378 I CA 2.110 63.429 61.300 0.033 0.000 1.332 378 I CB -1.601 36.418 38.000 0.032 0.000 1.033 378 I HN 0.381 nan 8.210 nan 0.000 0.410 379 S N 0.616 116.343 115.700 0.045 0.000 2.356 379 S HA -0.121 4.348 4.470 -0.000 0.000 0.223 379 S C 2.097 176.724 174.600 0.044 0.000 1.032 379 S CA 1.218 59.444 58.200 0.045 0.000 1.005 379 S CB -0.183 63.048 63.200 0.052 0.000 0.867 379 S HN 0.387 nan 8.310 nan 0.000 0.449 380 L N 1.286 122.543 121.223 0.057 0.000 2.179 380 L HA 0.056 4.395 4.340 -0.000 0.000 0.208 380 L C 2.234 179.123 176.870 0.031 0.000 1.096 380 L CA 0.697 55.569 54.840 0.054 0.000 0.779 380 L CB -0.467 41.644 42.059 0.088 0.000 0.922 380 L HN 0.268 nan 8.230 nan 0.000 0.443 381 N N 0.131 118.845 118.700 0.022 0.000 2.331 381 N HA 0.030 4.770 4.740 -0.000 0.000 0.180 381 N C 0.849 176.370 175.510 0.017 0.000 1.019 381 N CA 1.022 54.074 53.050 0.004 0.000 0.881 381 N CB 0.036 38.524 38.487 0.002 0.000 0.972 381 N HN 0.331 nan 8.380 nan 0.000 0.435 382 G N 0.302 109.116 108.800 0.023 0.000 2.690 382 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.686 382 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.686 382 G C -2.000 172.915 174.900 0.025 0.000 1.277 382 G CA -0.297 44.817 45.100 0.024 0.000 0.799 382 G HN 0.038 nan 8.290 nan 0.000 0.613 383 P HA 0.018 nan 4.420 nan 0.000 0.234 383 P C 1.436 178.748 177.300 0.020 0.000 1.167 383 P CA 0.944 64.057 63.100 0.020 0.000 0.763 383 P CB 0.029 31.739 31.700 0.017 0.000 0.835 384 L N -1.621 119.616 121.223 0.024 0.000 2.693 384 L HA 0.226 4.566 4.340 -0.000 0.000 0.235 384 L C 1.082 177.972 176.870 0.034 0.000 1.127 384 L CA -0.120 54.733 54.840 0.023 0.000 0.914 384 L CB -0.048 42.023 42.059 0.021 0.000 1.193 384 L HN -0.169 nan 8.230 nan 0.000 0.502 385 S N 1.336 117.064 115.700 0.046 0.000 2.455 385 S HA 0.219 4.689 4.470 -0.000 0.000 0.278 385 S C 0.653 175.293 174.600 0.065 0.000 1.216 385 S CA -0.475 57.774 58.200 0.081 0.000 1.055 385 S CB 0.168 63.421 63.200 0.089 0.000 0.939 385 S HN 0.403 nan 8.310 nan 0.000 0.494 386 T N 2.048 116.630 114.554 0.047 0.000 2.810 386 T HA 0.417 4.767 4.350 -0.000 0.000 0.277 386 T C 0.420 175.109 174.700 -0.018 0.000 0.973 386 T CA -0.625 61.472 62.100 -0.005 0.000 0.949 386 T CB 0.747 69.588 68.868 -0.046 0.000 1.075 386 T HN 0.642 nan 8.240 nan 0.000 0.537 387 S N 0.284 115.951 115.700 -0.054 0.000 3.363 387 S HA 0.284 4.754 4.470 -0.000 0.000 0.267 387 S C 0.524 175.018 174.600 -0.177 0.000 1.288 387 S CA -1.070 57.085 58.200 -0.074 0.000 0.948 387 S CB -0.649 62.519 63.200 -0.052 0.000 1.397 387 S HN 0.921 nan 8.310 nan 0.000 0.493 388 R N 0.992 121.255 120.500 -0.394 0.000 2.659 388 R HA 0.360 4.699 4.340 -0.000 0.000 0.418 388 R C -0.640 175.247 176.300 -0.688 0.000 1.076 388 R CA -0.662 55.142 56.100 -0.492 0.000 1.093 388 R CB 0.023 30.054 30.300 -0.447 0.000 1.400 388 R HN 0.506 nan 8.270 nan 0.000 0.583 389 H N -0.541 118.435 119.070 -0.158 0.000 2.834 389 H HA 0.196 4.751 4.556 -0.001 0.000 0.369 389 H C 1.300 176.469 175.328 -0.265 0.000 1.174 389 H CA -1.027 54.886 56.048 -0.225 0.000 1.165 389 H CB 2.347 32.020 29.762 -0.148 0.000 1.820 389 H HN -0.208 nan 8.280 nan 0.000 0.558 390 V N 0.829 120.557 119.914 -0.310 0.000 2.324 390 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 390 V C 1.814 177.884 176.094 -0.041 0.000 1.060 390 V CA 1.619 63.692 62.300 -0.377 0.000 1.042 390 V CB -0.351 30.878 31.823 -0.990 0.000 0.650 390 V HN 0.600 nan 8.190 nan 0.000 0.450 391 M N -0.003 119.583 119.600 -0.024 0.000 2.631 391 M HA 0.352 4.832 4.480 -0.000 0.000 0.241 391 M C 0.701 177.074 176.300 0.122 0.000 1.255 391 M CA -0.656 54.664 55.300 0.033 0.000 0.983 391 M CB -1.242 31.325 32.600 -0.054 0.000 1.580 391 M HN 0.293 nan 8.290 nan 0.000 0.464 392 A N 2.245 125.104 122.820 0.066 0.000 2.483 392 A HA 0.283 4.603 4.320 -0.000 0.000 0.238 392 A C -0.986 176.488 177.584 -0.184 0.000 1.070 392 A CA -0.718 51.299 52.037 -0.033 0.000 0.770 392 A CB -0.232 18.729 19.000 -0.065 0.000 1.008 392 A HN 0.265 nan 8.150 nan 0.000 0.497 393 P HA -0.021 nan 4.420 nan 0.000 0.223 393 P C 0.388 177.480 177.300 -0.347 0.000 1.151 393 P CA 1.518 64.253 63.100 -0.608 0.000 0.787 393 P CB -0.459 31.053 31.700 -0.314 0.000 0.788 394 V N -4.705 115.079 119.914 -0.217 0.000 3.046 394 V HA 0.586 4.706 4.120 -0.000 0.000 0.316 394 V C 0.177 176.174 176.094 -0.163 0.000 1.104 394 V CA -1.969 60.232 62.300 -0.165 0.000 1.006 394 V CB 1.329 33.088 31.823 -0.107 0.000 1.058 394 V HN -0.194 nan 8.190 nan 0.000 0.440 395 M N 2.888 122.400 119.600 -0.147 0.000 2.261 395 M HA 0.513 4.993 4.480 -0.000 0.000 0.350 395 M C -0.034 176.186 176.300 -0.134 0.000 1.343 395 M CA 1.050 56.267 55.300 -0.138 0.000 1.003 395 M CB -0.523 32.013 32.600 -0.107 0.000 1.848 395 M HN 1.371 nan 8.290 nan 0.000 0.456 396 A N 4.633 127.356 122.820 -0.162 0.000 2.498 396 A HA 0.530 4.850 4.320 -0.000 0.000 0.298 396 A C -1.184 176.268 177.584 -0.221 0.000 1.075 396 A CA -0.816 51.133 52.037 -0.146 0.000 0.714 396 A CB 0.883 19.806 19.000 -0.129 0.000 1.299 396 A HN 0.835 nan 8.150 nan 0.000 0.407 397 H N 1.238 120.233 119.070 -0.125 0.000 2.944 397 H HA 0.261 4.817 4.556 -0.000 0.000 0.278 397 H C -0.291 174.908 175.328 -0.216 0.000 1.083 397 H CA 0.311 56.275 56.048 -0.141 0.000 1.479 397 H CB 0.561 30.267 29.762 -0.094 0.000 1.486 397 H HN 0.332 nan 8.280 nan 0.000 0.493 398 V N 3.635 123.418 119.914 -0.219 0.000 2.509 398 V HA -0.068 4.052 4.120 -0.000 0.000 0.284 398 V C 0.819 176.759 176.094 -0.257 0.000 1.047 398 V CA -0.720 61.397 62.300 -0.305 0.000 0.952 398 V CB 1.578 33.136 31.823 -0.443 0.000 0.988 398 V HN 0.700 nan 8.190 nan 0.000 0.469 399 D N 7.044 127.286 120.400 -0.264 0.000 2.389 399 D HA 0.071 4.711 4.640 -0.000 0.000 0.263 399 D C -1.184 174.994 176.300 -0.204 0.000 1.255 399 D CA -1.573 52.309 54.000 -0.196 0.000 0.914 399 D CB 1.647 42.343 40.800 -0.174 0.000 1.116 399 D HN 0.278 nan 8.370 nan 0.000 0.502 400 P HA -0.124 nan 4.420 nan 0.000 0.218 400 P C 0.772 178.019 177.300 -0.089 0.000 1.149 400 P CA 0.846 63.875 63.100 -0.118 0.000 0.817 400 P CB 0.478 32.158 31.700 -0.034 0.000 0.785 401 E N -0.118 120.058 120.200 -0.039 0.000 2.347 401 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 401 E C 0.698 177.305 176.600 0.012 0.000 1.008 401 E CA 0.700 57.129 56.400 0.049 0.000 0.852 401 E CB 0.123 29.852 29.700 0.047 0.000 0.783 401 E HN 0.447 nan 8.360 nan 0.000 0.505 402 E N -0.376 119.742 120.200 -0.137 0.000 2.850 402 E HA 0.101 4.450 4.350 -0.000 0.000 0.368 402 E C -2.374 174.140 176.600 -0.144 0.000 1.116 402 E CA -1.108 55.230 56.400 -0.102 0.000 0.787 402 E CB 1.056 30.793 29.700 0.062 0.000 1.561 402 E HN -0.156 nan 8.360 nan 0.000 0.381 403 P HA -0.051 nan 4.420 nan 0.000 0.219 403 P C -0.474 176.539 177.300 -0.478 0.000 1.150 403 P CA 0.873 63.661 63.100 -0.521 0.000 0.814 403 P CB 0.127 31.337 31.700 -0.817 0.000 0.787 404 W N 0.843 122.078 121.300 -0.109 0.000 2.433 404 W HA 0.368 5.028 4.660 -0.000 0.000 0.315 404 W C 0.616 177.000 176.519 -0.224 0.000 1.087 404 W CA -0.642 56.619 57.345 -0.140 0.000 1.205 404 W CB 0.605 29.975 29.460 -0.149 0.000 1.288 404 W HN -0.233 nan 8.180 nan 0.000 0.504 405 S N 2.466 118.066 115.700 -0.166 0.000 2.584 405 S HA 0.162 4.631 4.470 -0.000 0.000 0.270 405 S C -1.783 172.740 174.600 -0.128 0.000 1.346 405 S CA -0.881 57.052 58.200 -0.445 0.000 1.018 405 S CB 1.054 63.965 63.200 -0.482 0.000 0.899 405 S HN 0.306 nan 8.310 nan 0.000 0.542 406 P HA -0.067 nan 4.420 nan 0.000 0.218 406 P C 1.510 178.822 177.300 0.021 0.000 1.146 406 P CA 0.636 63.723 63.100 -0.022 0.000 0.813 406 P CB -0.166 31.524 31.700 -0.016 0.000 0.778 407 c N -1.199 117.406 118.600 0.009 0.000 2.453 407 c HA -0.094 4.476 4.570 -0.000 0.000 0.277 407 c C 2.837 176.995 174.090 0.113 0.000 1.262 407 c CA 1.602 57.979 56.329 0.079 0.000 1.718 407 c CB -1.543 40.968 42.510 0.001 0.000 2.031 407 c HN 0.194 nan 8.230 nan 0.000 0.480 408 S N 0.949 116.670 115.700 0.037 0.000 2.365 408 S HA -0.171 4.298 4.470 -0.000 0.000 0.225 408 S C 2.157 176.767 174.600 0.017 0.000 1.039 408 S CA 1.635 59.863 58.200 0.045 0.000 1.033 408 S CB -0.679 62.630 63.200 0.181 0.000 0.887 408 S HN 0.825 nan 8.310 nan 0.000 0.447 409 A N 1.497 124.318 122.820 0.002 0.000 1.940 409 A HA -0.135 4.184 4.320 -0.000 0.000 0.219 409 A C 2.079 179.673 177.584 0.017 0.000 1.176 409 A CA 1.953 53.966 52.037 -0.039 0.000 0.631 409 A CB -0.489 18.501 19.000 -0.017 0.000 0.814 409 A HN 0.378 nan 8.150 nan 0.000 0.446 410 R N -1.411 119.139 120.500 0.084 0.000 2.073 410 R HA 0.032 4.371 4.340 -0.000 0.000 0.229 410 R C 1.613 177.964 176.300 0.085 0.000 1.120 410 R CA 1.422 57.570 56.100 0.080 0.000 0.967 410 R CB -0.754 29.603 30.300 0.094 0.000 0.862 410 R HN 0.404 nan 8.270 nan 0.000 0.436 411 F N 0.241 120.190 119.950 -0.001 0.000 2.113 411 F HA -0.056 4.471 4.527 -0.001 0.000 0.297 411 F C 2.209 178.048 175.800 0.064 0.000 1.103 411 F CA 1.555 59.567 58.000 0.019 0.000 1.248 411 F CB -0.453 38.537 39.000 -0.017 0.000 0.999 411 F HN 0.033 nan 8.300 nan 0.000 0.475 412 I N -0.731 119.950 120.570 0.184 0.000 2.179 412 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 412 I C 2.225 178.440 176.117 0.163 0.000 1.088 412 I CA 1.577 62.969 61.300 0.153 0.000 1.357 412 I CB -0.414 37.538 38.000 -0.081 0.000 1.051 412 I HN 0.119 nan 8.210 nan 0.000 0.409 413 T N 0.702 115.297 114.554 0.069 0.000 2.607 413 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 413 T C 1.531 176.279 174.700 0.079 0.000 1.049 413 T CA 1.986 64.115 62.100 0.049 0.000 1.162 413 T CB -0.429 68.447 68.868 0.013 0.000 0.863 413 T HN 0.407 nan 8.240 nan 0.000 0.424 414 D N 0.114 120.552 120.400 0.063 0.000 2.149 414 D HA -0.051 4.588 4.640 -0.000 0.000 0.198 414 D C 1.726 178.122 176.300 0.160 0.000 0.990 414 D CA 0.729 54.760 54.000 0.052 0.000 0.839 414 D CB -0.457 40.310 40.800 -0.055 0.000 0.948 414 D HN 0.380 nan 8.370 nan 0.000 0.460 415 F N 0.856 120.849 119.950 0.071 0.000 2.134 415 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 415 F C 2.121 178.071 175.800 0.251 0.000 1.097 415 F CA 1.041 59.141 58.000 0.167 0.000 1.264 415 F CB 0.064 39.162 39.000 0.164 0.000 1.001 415 F HN -0.101 nan 8.300 nan 0.000 0.479 416 L N -0.500 120.841 121.223 0.197 0.000 2.131 416 L HA -0.126 4.213 4.340 -0.000 0.000 0.206 416 L C 1.715 178.597 176.870 0.020 0.000 1.087 416 L CA 0.849 55.741 54.840 0.085 0.000 0.767 416 L CB -0.648 41.487 42.059 0.126 0.000 0.917 416 L HN -0.022 nan 8.230 nan 0.000 0.441 417 D N -0.136 120.284 120.400 0.034 0.000 2.269 417 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 417 D C 1.328 177.613 176.300 -0.025 0.000 0.963 417 D CA 0.782 54.784 54.000 0.003 0.000 0.864 417 D CB -0.182 40.624 40.800 0.009 0.000 0.936 417 D HN 0.202 nan 8.370 nan 0.000 0.505 418 N N -0.049 118.644 118.700 -0.012 0.000 2.313 418 N HA 0.123 4.862 4.740 -0.000 0.000 0.207 418 N C 1.119 176.437 175.510 -0.319 0.000 1.141 418 N CA 0.577 53.582 53.050 -0.075 0.000 0.830 418 N CB 0.874 39.428 38.487 0.112 0.000 1.008 418 N HN 0.175 nan 8.380 nan 0.000 0.481 419 G N 0.414 109.072 108.800 -0.236 0.000 2.148 419 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.254 419 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.254 419 G C 0.439 175.159 174.900 -0.301 0.000 0.981 419 G CA 0.130 45.072 45.100 -0.264 0.000 0.670 419 G HN 0.444 nan 8.290 nan 0.000 0.528 420 Y N 0.274 120.382 120.300 -0.319 0.000 2.578 420 Y HA 0.336 4.886 4.550 -0.000 0.000 0.297 420 Y C 2.378 178.050 175.900 -0.379 0.000 1.176 420 Y CA 0.935 58.740 58.100 -0.492 0.000 1.315 420 Y CB 0.426 38.109 38.460 -1.294 0.000 1.031 420 Y HN 0.317 nan 8.280 nan 0.000 0.524 421 G N -1.691 107.056 108.800 -0.089 0.000 3.690 421 G HA2 0.024 3.984 3.960 -0.000 0.000 0.283 421 G HA3 0.024 3.984 3.960 -0.000 0.000 0.283 421 G C 0.763 175.644 174.900 -0.032 0.000 1.057 421 G CA -0.074 45.022 45.100 -0.007 0.000 0.821 421 G HN 0.615 nan 8.290 nan 0.000 0.526 422 H N -1.258 117.788 119.070 -0.041 0.000 2.390 422 H HA -0.204 4.352 4.556 -0.001 0.000 0.298 422 H C 2.332 177.661 175.328 0.002 0.000 1.106 422 H CA 1.597 57.625 56.048 -0.033 0.000 1.297 422 H CB -0.867 28.854 29.762 -0.069 0.000 1.375 422 H HN 0.311 nan 8.280 nan 0.000 0.509 423 c N 0.238 118.513 118.600 -0.542 0.000 2.511 423 c HA 0.249 4.819 4.570 -0.000 0.000 0.277 423 c C 1.603 175.656 174.090 -0.063 0.000 1.451 423 c CA -0.335 55.824 56.329 -0.284 0.000 1.735 423 c CB -1.633 40.675 42.510 -0.336 0.000 1.704 423 c HN 0.638 nan 8.230 nan 0.000 0.571 424 L N -0.437 120.783 121.223 -0.005 0.000 2.808 424 L HA 0.294 4.634 4.340 -0.000 0.000 0.246 424 L C 1.992 178.960 176.870 0.163 0.000 1.153 424 L CA 0.035 54.934 54.840 0.098 0.000 0.956 424 L CB -0.107 42.024 42.059 0.120 0.000 1.270 424 L HN 0.296 nan 8.230 nan 0.000 0.528 425 L N -0.271 121.028 121.223 0.127 0.000 2.270 425 L HA 0.011 4.350 4.340 -0.000 0.000 0.210 425 L C 0.995 177.987 176.870 0.203 0.000 1.104 425 L CA 0.305 55.238 54.840 0.156 0.000 0.804 425 L CB -0.172 41.943 42.059 0.094 0.000 0.937 425 L HN 0.383 nan 8.230 nan 0.000 0.450 426 D N 1.006 121.487 120.400 0.134 0.000 2.341 426 D HA 0.013 4.653 4.640 -0.000 0.000 0.245 426 D C -0.284 175.999 176.300 -0.029 0.000 1.106 426 D CA -0.305 53.727 54.000 0.054 0.000 0.905 426 D CB 1.547 42.351 40.800 0.005 0.000 1.202 426 D HN -0.064 nan 8.370 nan 0.000 0.426 427 K N 1.607 121.866 120.400 -0.236 0.000 2.172 427 K HA 0.257 4.577 4.320 -0.000 0.000 0.276 427 K C -2.158 174.234 176.600 -0.347 0.000 1.013 427 K CA -1.695 54.210 56.287 -0.637 0.000 0.913 427 K CB 0.922 33.041 32.500 -0.634 0.000 1.055 427 K HN 0.371 nan 8.250 nan 0.000 0.461 428 P HA -0.019 nan 4.420 nan 0.000 0.268 428 P C 0.019 177.257 177.300 -0.104 0.000 1.205 428 P CA 0.088 63.109 63.100 -0.131 0.000 0.771 428 P CB 1.239 32.895 31.700 -0.073 0.000 0.858 429 E N 3.480 123.649 120.200 -0.053 0.000 2.012 429 E HA -0.112 4.237 4.350 -0.000 0.000 0.197 429 E C 0.190 176.771 176.600 -0.031 0.000 1.007 429 E CA 1.731 58.109 56.400 -0.038 0.000 0.816 429 E CB -0.294 29.396 29.700 -0.016 0.000 0.762 429 E HN 0.570 nan 8.360 nan 0.000 0.451 430 A N 0.766 123.571 122.820 -0.025 0.000 2.768 430 A HA 0.379 4.699 4.320 -0.000 0.000 0.298 430 A C -2.668 174.884 177.584 -0.054 0.000 1.159 430 A CA -1.170 50.850 52.037 -0.027 0.000 0.783 430 A CB 0.690 19.678 19.000 -0.020 0.000 1.333 430 A HN 0.193 nan 8.150 nan 0.000 0.412 431 P HA 0.486 nan 4.420 nan 0.000 0.279 431 P C -0.242 176.950 177.300 -0.180 0.000 1.239 431 P CA -0.367 62.698 63.100 -0.059 0.000 0.789 431 P CB 0.875 32.575 31.700 0.001 0.000 0.933 432 L N 3.473 124.598 121.223 -0.163 0.000 2.516 432 L HA -0.034 4.306 4.340 -0.000 0.000 0.288 432 L C 1.258 178.007 176.870 -0.202 0.000 1.246 432 L CA 0.909 55.604 54.840 -0.241 0.000 0.844 432 L CB -0.560 41.440 42.059 -0.098 0.000 1.106 432 L HN 0.363 nan 8.230 nan 0.000 0.509 433 H N 4.268 123.350 119.070 0.020 0.000 2.782 433 H HA 0.279 4.834 4.556 -0.001 0.000 0.285 433 H C -0.253 175.085 175.328 0.016 0.000 1.093 433 H CA -0.453 55.606 56.048 0.018 0.000 1.410 433 H CB 0.125 29.894 29.762 0.013 0.000 1.439 433 H HN 0.373 nan 8.280 nan 0.000 0.469 434 L N 5.933 127.231 121.223 0.125 0.000 2.349 434 L HA 0.210 4.550 4.340 -0.000 0.000 0.275 434 L C -1.455 175.453 176.870 0.062 0.000 1.115 434 L CA -1.866 53.019 54.840 0.076 0.000 0.820 434 L CB 0.401 42.500 42.059 0.067 0.000 1.135 434 L HN 0.374 nan 8.230 nan 0.000 0.445 435 P HA 0.003 nan 4.420 nan 0.000 0.269 435 P C 0.340 177.638 177.300 -0.004 0.000 1.217 435 P CA -0.272 62.837 63.100 0.015 0.000 0.783 435 P CB 1.483 33.188 31.700 0.007 0.000 0.898 436 V N -0.309 119.588 119.914 -0.029 0.000 3.570 436 V HA -0.004 4.115 4.120 -0.000 0.000 0.257 436 V C 1.348 177.361 176.094 -0.135 0.000 1.272 436 V CA 1.153 63.413 62.300 -0.066 0.000 1.079 436 V CB -0.161 31.630 31.823 -0.052 0.000 0.829 436 V HN 0.760 nan 8.190 nan 0.000 0.454 437 T N -1.262 113.238 114.554 -0.090 0.000 2.734 437 T HA 0.211 4.560 4.350 -0.000 0.000 0.314 437 T C -0.249 174.389 174.700 -0.103 0.000 1.057 437 T CA -0.165 61.885 62.100 -0.083 0.000 1.047 437 T CB 0.264 69.132 68.868 0.000 0.000 0.991 437 T HN 0.040 nan 8.240 nan 0.000 0.540 438 F N 2.491 122.468 119.950 0.046 0.000 2.443 438 F HA 0.264 4.791 4.527 -0.000 0.000 0.353 438 F C -0.750 175.090 175.800 0.068 0.000 1.101 438 F CA -2.089 55.950 58.000 0.065 0.000 1.226 438 F CB 0.992 40.034 39.000 0.069 0.000 1.140 438 F HN 0.455 nan 8.300 nan 0.000 0.557 439 P HA -0.164 nan 4.420 nan 0.000 0.216 439 P C 1.483 178.927 177.300 0.241 0.000 1.150 439 P CA 1.617 64.855 63.100 0.230 0.000 0.843 439 P CB -0.080 31.734 31.700 0.189 0.000 0.787 440 G N -0.568 108.369 108.800 0.229 0.000 2.708 440 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.210 440 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.210 440 G C 1.546 176.525 174.900 0.132 0.000 1.141 440 G CA 0.305 45.506 45.100 0.169 0.000 0.788 440 G HN 0.313 nan 8.290 nan 0.000 0.531 441 K N -0.306 120.184 120.400 0.150 0.000 2.287 441 K HA 0.071 4.391 4.320 -0.000 0.000 0.199 441 K C 1.620 178.227 176.600 0.012 0.000 1.061 441 K CA 0.317 56.660 56.287 0.093 0.000 0.976 441 K CB 0.262 32.846 32.500 0.139 0.000 0.898 441 K HN -0.018 nan 8.250 nan 0.000 0.492 442 D N 0.077 120.464 120.400 -0.021 0.000 2.144 442 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 442 D C -0.155 175.841 176.300 -0.507 0.000 0.984 442 D CA 1.428 55.274 54.000 -0.258 0.000 0.834 442 D CB 0.098 40.747 40.800 -0.251 0.000 0.955 442 D HN 0.145 nan 8.370 nan 0.000 0.465 443 Y N 0.590 120.926 120.300 0.060 0.000 2.329 443 Y HA 0.200 4.749 4.550 -0.001 0.000 0.328 443 Y C -0.018 175.893 175.900 0.019 0.000 0.992 443 Y CA -1.588 56.542 58.100 0.050 0.000 1.151 443 Y CB 1.252 39.758 38.460 0.075 0.000 1.150 443 Y HN -0.202 nan 8.280 nan 0.000 0.450 444 D N 1.287 121.757 120.400 0.117 0.000 2.384 444 D HA 0.216 4.855 4.640 -0.000 0.000 0.244 444 D C 1.280 177.560 176.300 -0.034 0.000 1.251 444 D CA 0.017 54.029 54.000 0.020 0.000 0.961 444 D CB 0.767 41.560 40.800 -0.011 0.000 1.116 444 D HN 0.521 nan 8.370 nan 0.000 0.484 445 A N 0.404 123.108 122.820 -0.192 0.000 1.892 445 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 445 A C 1.757 179.257 177.584 -0.140 0.000 1.188 445 A CA 2.087 53.909 52.037 -0.359 0.000 0.631 445 A CB -0.866 17.625 19.000 -0.848 0.000 0.822 445 A HN 0.649 nan 8.150 nan 0.000 0.447 446 D N -0.678 119.683 120.400 -0.065 0.000 2.104 446 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 446 D C 2.166 178.491 176.300 0.041 0.000 0.994 446 D CA 1.039 55.048 54.000 0.016 0.000 0.830 446 D CB -0.317 40.494 40.800 0.019 0.000 0.959 446 D HN 0.270 nan 8.370 nan 0.000 0.452 447 R N 0.650 121.189 120.500 0.065 0.000 2.092 447 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 447 R C 2.292 178.634 176.300 0.070 0.000 1.119 447 R CA 0.699 56.868 56.100 0.115 0.000 0.970 447 R CB -0.540 29.931 30.300 0.284 0.000 0.864 447 R HN 0.462 nan 8.270 nan 0.000 0.440 448 Q N -0.493 119.340 119.800 0.055 0.000 2.170 448 Q HA -0.118 4.222 4.340 -0.000 0.000 0.203 448 Q C 2.294 178.324 176.000 0.050 0.000 0.976 448 Q CA 1.347 57.162 55.803 0.021 0.000 0.858 448 Q CB -0.153 28.585 28.738 0.001 0.000 0.907 448 Q HN 0.298 nan 8.270 nan 0.000 0.433 449 c N 0.515 119.167 118.600 0.086 0.000 2.457 449 c HA -0.089 4.481 4.570 -0.000 0.000 0.278 449 c C 2.550 176.760 174.090 0.200 0.000 1.309 449 c CA 0.482 56.923 56.329 0.187 0.000 1.735 449 c CB -0.608 41.987 42.510 0.143 0.000 1.992 449 c HN 0.530 nan 8.230 nan 0.000 0.493 450 Q N 0.198 120.063 119.800 0.108 0.000 2.124 450 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 450 Q C 2.120 178.184 176.000 0.107 0.000 0.977 450 Q CA 1.311 57.158 55.803 0.073 0.000 0.850 450 Q CB -0.176 28.565 28.738 0.006 0.000 0.901 450 Q HN 0.675 nan 8.270 nan 0.000 0.429 451 L N -0.475 120.787 121.223 0.064 0.000 2.156 451 L HA -0.140 4.199 4.340 -0.000 0.000 0.208 451 L C 2.228 179.079 176.870 -0.032 0.000 1.095 451 L CA 1.076 55.950 54.840 0.057 0.000 0.770 451 L CB -0.246 41.783 42.059 -0.051 0.000 0.914 451 L HN 0.212 nan 8.230 nan 0.000 0.439 452 T N -1.264 113.229 114.554 -0.100 0.000 2.939 452 T HA 0.014 4.364 4.350 -0.000 0.000 0.254 452 T C 1.254 175.627 174.700 -0.546 0.000 1.041 452 T CA 1.103 62.958 62.100 -0.409 0.000 1.142 452 T CB -0.061 68.477 68.868 -0.551 0.000 0.874 452 T HN 0.124 nan 8.240 nan 0.000 0.452 453 F N 0.708 120.665 119.950 0.012 0.000 2.727 453 F HA 0.517 5.044 4.527 -0.000 0.000 0.302 453 F C 1.399 177.243 175.800 0.072 0.000 1.107 453 F CA 0.076 58.086 58.000 0.017 0.000 1.277 453 F CB 0.794 39.791 39.000 -0.006 0.000 1.079 453 F HN 0.346 nan 8.300 nan 0.000 0.594 454 G N 0.599 109.557 108.800 0.263 0.000 2.392 454 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.677 454 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.677 454 G C -2.443 172.470 174.900 0.022 0.000 1.334 454 G CA -0.656 44.539 45.100 0.158 0.000 0.961 454 G HN -0.220 nan 8.290 nan 0.000 0.616 455 P HA 0.047 nan 4.420 nan 0.000 0.222 455 P C 0.589 177.860 177.300 -0.049 0.000 1.147 455 P CA 1.246 64.274 63.100 -0.119 0.000 0.790 455 P CB 0.185 31.779 31.700 -0.176 0.000 0.780 456 D N -0.537 119.850 120.400 -0.022 0.000 2.328 456 D HA 0.041 4.681 4.640 -0.000 0.000 0.226 456 D C 0.297 176.614 176.300 0.029 0.000 1.066 456 D CA 0.464 54.457 54.000 -0.011 0.000 0.861 456 D CB 0.221 41.002 40.800 -0.031 0.000 0.912 456 D HN 0.101 nan 8.370 nan 0.000 0.521 457 S N 0.391 116.119 115.700 0.047 0.000 2.442 457 S HA 0.471 4.941 4.470 -0.000 0.000 0.297 457 S C -0.084 174.549 174.600 0.054 0.000 1.131 457 S CA -0.621 57.617 58.200 0.063 0.000 1.092 457 S CB 1.126 64.396 63.200 0.116 0.000 0.998 457 S HN -0.108 nan 8.310 nan 0.000 0.478 458 R N 1.872 122.397 120.500 0.042 0.000 2.856 458 R HA 0.400 4.740 4.340 -0.000 0.000 0.258 458 R C -0.229 176.103 176.300 0.053 0.000 1.066 458 R CA -0.845 55.285 56.100 0.050 0.000 1.045 458 R CB 0.392 30.719 30.300 0.046 0.000 1.178 458 R HN 0.809 nan 8.270 nan 0.000 0.499 459 H N 0.824 119.874 119.070 -0.034 0.000 2.964 459 H HA 0.036 4.592 4.556 -0.000 0.000 0.328 459 H C -0.607 174.715 175.328 -0.010 0.000 1.030 459 H CA 0.225 56.240 56.048 -0.054 0.000 1.445 459 H CB 0.596 30.282 29.762 -0.127 0.000 1.449 459 H HN 0.407 nan 8.280 nan 0.000 0.581 460 c N 8.948 127.279 118.600 -0.448 0.000 2.482 460 c HA 0.156 4.726 4.570 -0.000 0.000 0.378 460 c C -1.751 172.083 174.090 -0.428 0.000 1.284 460 c CA -1.239 54.906 56.329 -0.307 0.000 1.826 460 c CB -0.012 42.410 42.510 -0.146 0.000 2.473 460 c HN 0.675 nan 8.230 nan 0.000 0.562 461 P HA 0.031 nan 4.420 nan 0.000 0.262 461 P C -0.841 176.434 177.300 -0.041 0.000 1.182 461 P CA 0.657 63.748 63.100 -0.015 0.000 0.761 461 P CB 0.429 32.139 31.700 0.016 0.000 0.795 462 Q N 1.483 121.326 119.800 0.072 0.000 2.309 462 Q HA 0.426 4.766 4.340 -0.000 0.000 0.264 462 Q C -0.166 175.854 176.000 0.033 0.000 1.008 462 Q CA -1.228 54.592 55.803 0.027 0.000 0.853 462 Q CB 1.601 30.415 28.738 0.126 0.000 1.314 462 Q HN 0.284 nan 8.270 nan 0.000 0.448 463 L N 3.071 124.273 121.223 -0.035 0.000 2.479 463 L HA 0.122 4.462 4.340 -0.000 0.000 0.270 463 L C -2.048 174.814 176.870 -0.015 0.000 1.236 463 L CA -1.086 53.736 54.840 -0.030 0.000 0.823 463 L CB 0.172 42.194 42.059 -0.062 0.000 1.098 463 L HN 0.517 nan 8.230 nan 0.000 0.500 464 P HA 0.254 nan 4.420 nan 0.000 0.247 464 P C -2.491 174.782 177.300 -0.045 0.000 1.756 464 P CA -0.879 62.205 63.100 -0.026 0.000 1.117 464 P CB -0.401 31.284 31.700 -0.025 0.000 1.869 465 P HA 0.350 nan 4.420 nan 0.000 0.199 465 P C -2.775 174.441 177.300 -0.140 0.000 1.878 465 P CA -2.004 61.051 63.100 -0.076 0.000 1.202 465 P CB 0.698 32.373 31.700 -0.041 0.000 1.719 466 P HA 0.085 nan 4.420 nan 0.000 0.274 466 P C 0.199 177.064 177.300 -0.725 0.000 1.231 466 P CA -0.014 62.785 63.100 -0.502 0.000 0.790 466 P CB 0.822 32.273 31.700 -0.415 0.000 0.951 467 c N 0.070 117.783 118.600 -1.479 0.000 5.884 467 c HA -0.214 4.355 4.570 -0.000 0.000 0.321 467 c C 2.410 176.198 174.090 -0.503 0.000 2.373 467 c CA 1.119 56.772 56.329 -1.127 0.000 2.134 467 c CB -2.439 39.755 42.510 -0.527 0.000 3.172 467 c HN 0.735 nan 8.230 nan 0.000 0.307 468 A N 0.218 122.860 122.820 -0.296 0.000 1.877 468 A HA 0.453 4.773 4.320 -0.000 0.000 0.216 468 A C 0.946 178.616 177.584 0.143 0.000 1.186 468 A CA 2.387 54.388 52.037 -0.061 0.000 0.620 468 A CB -0.285 18.678 19.000 -0.063 0.000 0.822 468 A HN 2.142 nan 8.150 nan 0.000 0.443 469 A N -1.467 121.501 122.820 0.246 0.000 2.427 469 A HA 0.587 4.906 4.320 -0.000 0.000 0.298 469 A C -1.042 176.942 177.584 0.667 0.000 1.036 469 A CA -0.526 51.764 52.037 0.423 0.000 0.701 469 A CB 0.836 20.088 19.000 0.420 0.000 1.250 469 A HN 0.648 nan 8.150 nan 0.000 0.412 470 L N 2.070 123.614 121.223 0.534 0.000 2.281 470 L HA 0.649 4.989 4.340 -0.000 0.000 0.285 470 L C -1.295 175.663 176.870 0.146 0.000 1.074 470 L CA 0.143 55.249 54.840 0.443 0.000 0.817 470 L CB -0.059 42.134 42.059 0.223 0.000 1.168 470 L HN 0.642 nan 8.230 nan 0.000 0.434 471 W N 4.814 126.183 121.300 0.114 0.000 2.529 471 W HA 0.612 5.272 4.660 -0.000 0.000 0.321 471 W C -0.578 175.822 176.519 -0.198 0.000 1.047 471 W CA -0.245 57.058 57.345 -0.071 0.000 1.216 471 W CB 1.693 31.100 29.460 -0.089 0.000 1.357 471 W HN 0.467 nan 8.180 nan 0.000 0.489 472 c N 1.736 120.285 118.600 -0.085 0.000 2.779 472 c HA 0.697 5.267 4.570 -0.000 0.000 0.314 472 c C 0.608 174.564 174.090 -0.223 0.000 1.231 472 c CA -0.859 55.363 56.329 -0.179 0.000 1.652 472 c CB 1.279 43.633 42.510 -0.260 0.000 2.198 472 c HN 0.683 nan 8.230 nan 0.000 0.483 473 S N 0.957 116.573 115.700 -0.141 0.000 2.614 473 S HA 0.810 5.280 4.470 -0.000 0.000 0.265 473 S C -0.120 174.403 174.600 -0.128 0.000 1.303 473 S CA 0.163 58.298 58.200 -0.108 0.000 1.000 473 S CB 1.142 64.326 63.200 -0.028 0.000 0.935 473 S HN 1.515 nan 8.310 nan 0.000 0.551 474 G N 0.017 108.757 108.800 -0.099 0.000 2.623 474 G HA2 0.559 4.519 3.960 -0.000 0.000 0.290 474 G HA3 0.559 4.519 3.960 -0.000 0.000 0.290 474 G C -2.270 172.593 174.900 -0.061 0.000 1.437 474 G CA -0.853 44.227 45.100 -0.035 0.000 0.798 474 G HN 0.798 nan 8.290 nan 0.000 0.488 475 H N -0.722 118.322 119.070 -0.043 0.000 2.727 475 H HA 0.600 5.155 4.556 -0.000 0.000 0.330 475 H C -1.037 174.253 175.328 -0.062 0.000 0.986 475 H CA -0.380 55.639 56.048 -0.049 0.000 1.251 475 H CB 1.938 31.671 29.762 -0.048 0.000 1.493 475 H HN 0.431 nan 8.280 nan 0.000 0.515 476 L N 3.574 124.769 121.223 -0.047 0.000 2.372 476 L HA 0.378 4.718 4.340 -0.000 0.000 0.273 476 L C -0.197 176.568 176.870 -0.175 0.000 0.989 476 L CA -0.163 54.639 54.840 -0.064 0.000 0.841 476 L CB 0.767 42.805 42.059 -0.036 0.000 1.225 476 L HN 0.800 nan 8.230 nan 0.000 0.414 477 N N 3.497 122.093 118.700 -0.175 0.000 2.965 477 N HA -0.150 4.590 4.740 -0.000 0.000 0.232 477 N C 0.721 175.959 175.510 -0.455 0.000 0.913 477 N CA 1.738 54.629 53.050 -0.266 0.000 0.981 477 N CB -1.373 36.986 38.487 -0.213 0.000 1.077 477 N HN 1.287 nan 8.380 nan 0.000 0.589 478 G N -1.264 107.298 108.800 -0.397 0.000 2.154 478 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.186 478 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.186 478 G C -0.501 174.287 174.900 -0.186 0.000 1.000 478 G CA 0.051 45.008 45.100 -0.238 0.000 0.664 478 G HN 0.835 nan 8.290 nan 0.000 0.513 479 H N -0.982 118.120 119.070 0.053 0.000 2.961 479 H HA 0.794 5.350 4.556 -0.000 0.000 0.371 479 H C 0.393 175.540 175.328 -0.301 0.000 1.190 479 H CA -0.553 55.466 56.048 -0.048 0.000 1.138 479 H CB 1.227 30.963 29.762 -0.043 0.000 1.816 479 H HN 0.687 nan 8.280 nan 0.000 0.551 480 A N 2.033 124.687 122.820 -0.277 0.000 2.448 480 A HA 0.489 4.809 4.320 -0.000 0.000 0.239 480 A C 0.378 177.832 177.584 -0.217 0.000 1.080 480 A CA 0.214 51.965 52.037 -0.477 0.000 0.779 480 A CB -0.254 18.585 19.000 -0.268 0.000 1.026 480 A HN 0.748 nan 8.150 nan 0.000 0.499 481 M N -0.318 119.157 119.600 -0.209 0.000 2.833 481 M HA 0.601 5.080 4.480 -0.000 0.000 0.270 481 M C -1.241 175.005 176.300 -0.090 0.000 1.209 481 M CA -0.555 54.682 55.300 -0.105 0.000 0.826 481 M CB 1.197 33.755 32.600 -0.071 0.000 1.657 481 M HN 0.416 nan 8.290 nan 0.000 0.492 482 c N 0.321 118.909 118.600 -0.021 0.000 2.470 482 c HA 0.884 5.454 4.570 -0.000 0.000 0.341 482 c C -0.568 173.597 174.090 0.126 0.000 1.190 482 c CA -0.258 56.104 56.329 0.055 0.000 1.904 482 c CB 1.912 44.490 42.510 0.115 0.000 2.354 482 c HN 0.873 nan 8.230 nan 0.000 0.509 483 Q N 0.080 119.872 119.800 -0.015 0.000 2.377 483 Q HA 0.668 5.008 4.340 -0.000 0.000 0.279 483 Q C -1.300 174.300 176.000 -0.667 0.000 1.049 483 Q CA -0.123 55.452 55.803 -0.379 0.000 0.825 483 Q CB 2.535 30.830 28.738 -0.738 0.000 1.401 483 Q HN 0.797 nan 8.270 nan 0.000 0.404 484 T N 0.821 114.957 114.554 -0.697 0.000 3.012 484 T HA 0.332 4.681 4.350 -0.000 0.000 0.330 484 T C -0.961 173.532 174.700 -0.346 0.000 1.321 484 T CA -0.418 61.234 62.100 -0.746 0.000 1.067 484 T CB 1.211 68.941 68.868 -1.897 0.000 1.235 484 T HN 0.558 nan 8.240 nan 0.000 0.479 485 K N 1.662 121.987 120.400 -0.125 0.000 2.437 485 K HA 0.170 4.490 4.320 -0.000 0.000 0.205 485 K C 0.166 176.735 176.600 -0.052 0.000 1.026 485 K CA -0.108 56.124 56.287 -0.091 0.000 1.153 485 K CB -0.036 32.415 32.500 -0.082 0.000 0.863 485 K HN 0.841 nan 8.250 nan 0.000 0.502 486 H N -0.833 118.171 119.070 -0.111 0.000 3.366 486 H HA -0.184 4.371 4.556 -0.001 0.000 0.233 486 H C 0.151 175.528 175.328 0.081 0.000 1.102 486 H CA 0.809 56.849 56.048 -0.014 0.000 1.184 486 H CB -1.485 28.301 29.762 0.039 0.000 1.216 486 H HN 0.296 nan 8.280 nan 0.000 0.317 487 S N 1.245 117.014 115.700 0.115 0.000 2.580 487 S HA 0.359 4.829 4.470 -0.000 0.000 0.274 487 S C -2.056 172.694 174.600 0.250 0.000 1.329 487 S CA -1.158 57.110 58.200 0.113 0.000 1.036 487 S CB 1.893 65.128 63.200 0.059 0.000 0.919 487 S HN 0.131 nan 8.310 nan 0.000 0.515 488 P HA 0.092 nan 4.420 nan 0.000 0.272 488 P C -0.521 177.044 177.300 0.440 0.000 1.230 488 P CA -0.419 62.903 63.100 0.370 0.000 0.788 488 P CB 0.220 32.109 31.700 0.316 0.000 0.949 489 W N 0.621 122.007 121.300 0.144 0.000 2.231 489 W HA 0.266 4.926 4.660 -0.001 0.000 0.341 489 W C 0.925 177.509 176.519 0.109 0.000 1.298 489 W CA -0.224 57.188 57.345 0.111 0.000 1.266 489 W CB -1.139 28.371 29.460 0.084 0.000 1.172 489 W HN 0.380 nan 8.180 nan 0.000 0.568 490 A N 2.886 125.882 122.820 0.293 0.000 2.507 490 A HA 0.046 4.366 4.320 -0.000 0.000 0.235 490 A C 0.102 177.821 177.584 0.224 0.000 1.070 490 A CA -0.384 51.791 52.037 0.229 0.000 0.768 490 A CB -0.038 19.062 19.000 0.167 0.000 1.011 490 A HN 0.549 nan 8.150 nan 0.000 0.502 491 D N 0.766 121.301 120.400 0.225 0.000 2.520 491 D HA 0.369 5.009 4.640 -0.000 0.000 0.243 491 D C 1.263 177.593 176.300 0.050 0.000 1.160 491 D CA 2.112 56.203 54.000 0.153 0.000 0.877 491 D CB 0.403 41.380 40.800 0.296 0.000 1.150 491 D HN 1.114 nan 8.370 nan 0.000 0.494 492 G N 1.975 110.648 108.800 -0.213 0.000 2.179 492 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.220 492 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.220 492 G C 0.505 175.363 174.900 -0.069 0.000 0.990 492 G CA 0.044 44.928 45.100 -0.360 0.000 0.646 492 G HN 0.562 nan 8.290 nan 0.000 0.517 493 T N 3.615 118.200 114.554 0.052 0.000 2.817 493 T HA 0.439 4.788 4.350 -0.000 0.000 0.295 493 T C -2.049 172.727 174.700 0.127 0.000 0.958 493 T CA -0.290 61.883 62.100 0.120 0.000 1.157 493 T CB 1.278 70.289 68.868 0.238 0.000 0.898 493 T HN 0.129 nan 8.240 nan 0.000 0.536 494 P HA 0.050 nan 4.420 nan 0.000 0.261 494 P C 0.447 177.856 177.300 0.181 0.000 1.173 494 P CA -0.154 62.993 63.100 0.079 0.000 0.760 494 P CB 0.087 31.815 31.700 0.046 0.000 0.783 495 c N 2.171 120.840 118.600 0.115 0.000 3.359 495 c HA 0.793 5.362 4.570 -0.000 0.000 0.258 495 c C 0.444 174.550 174.090 0.027 0.000 1.840 495 c CA -0.051 56.350 56.329 0.120 0.000 1.746 495 c CB -0.514 41.974 42.510 -0.037 0.000 3.306 495 c HN 0.713 nan 8.230 nan 0.000 0.485 496 G N 0.697 109.511 108.800 0.023 0.000 2.352 496 G HA2 0.398 4.358 3.960 -0.000 0.000 0.302 496 G HA3 0.398 4.358 3.960 -0.000 0.000 0.302 496 G C -2.546 172.354 174.900 -0.000 0.000 1.370 496 G CA -0.157 44.942 45.100 -0.001 0.000 0.918 496 G HN -0.100 nan 8.290 nan 0.000 0.610 497 P HA -0.025 nan 4.420 nan 0.000 0.212 497 P C 1.349 178.662 177.300 0.023 0.000 1.174 497 P CA 2.869 65.982 63.100 0.022 0.000 0.934 497 P CB 0.196 31.916 31.700 0.033 0.000 0.791 498 A N -1.213 121.626 122.820 0.032 0.000 2.965 498 A HA 0.292 4.612 4.320 -0.000 0.000 0.304 498 A C -0.065 177.520 177.584 0.002 0.000 1.214 498 A CA -0.121 51.943 52.037 0.046 0.000 0.977 498 A CB -0.573 18.485 19.000 0.098 0.000 1.127 498 A HN 0.203 nan 8.150 nan 0.000 0.572 499 Q N -0.335 119.426 119.800 -0.064 0.000 2.372 499 Q HA 0.769 5.109 4.340 -0.000 0.000 0.273 499 Q C -0.726 175.217 176.000 -0.094 0.000 1.078 499 Q CA -0.515 55.198 55.803 -0.149 0.000 0.806 499 Q CB 2.507 31.085 28.738 -0.266 0.000 1.332 499 Q HN 0.533 nan 8.270 nan 0.000 0.435 500 A N 0.666 123.417 122.820 -0.114 0.000 2.556 500 A HA 0.669 4.989 4.320 -0.000 0.000 0.294 500 A C -0.971 176.545 177.584 -0.113 0.000 1.091 500 A CA -0.634 51.343 52.037 -0.100 0.000 0.704 500 A CB 1.132 20.036 19.000 -0.161 0.000 1.300 500 A HN 0.850 nan 8.150 nan 0.000 0.406 501 c N 2.211 120.776 118.600 -0.058 0.000 2.632 501 c HA 0.575 5.145 4.570 -0.000 0.000 0.415 501 c C 0.111 174.160 174.090 -0.068 0.000 1.332 501 c CA -0.096 56.202 56.329 -0.052 0.000 1.874 501 c CB -1.091 41.453 42.510 0.058 0.000 2.596 501 c HN 0.649 nan 8.230 nan 0.000 0.590 502 M N 3.032 122.598 119.600 -0.057 0.000 2.124 502 M HA 0.308 4.787 4.480 -0.000 0.000 0.280 502 M C 0.697 176.997 176.300 0.001 0.000 0.954 502 M CA 0.162 55.448 55.300 -0.024 0.000 0.958 502 M CB 1.079 33.656 32.600 -0.037 0.000 1.611 502 M HN 1.045 nan 8.290 nan 0.000 0.449 503 G N 1.612 110.433 108.800 0.034 0.000 2.198 503 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.260 503 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.260 503 G C 0.809 175.718 174.900 0.015 0.000 1.025 503 G CA 0.809 45.919 45.100 0.017 0.000 0.769 503 G HN 1.549 nan 8.290 nan 0.000 0.507 504 G N -1.987 106.828 108.800 0.025 0.000 2.175 504 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.244 504 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.244 504 G C 0.253 175.098 174.900 -0.091 0.000 0.982 504 G CA 0.827 45.924 45.100 -0.006 0.000 0.641 504 G HN 1.105 nan 8.290 nan 0.000 0.527 505 R N -0.960 119.486 120.500 -0.089 0.000 2.740 505 R HA 0.595 4.935 4.340 -0.000 0.000 0.282 505 R C -0.324 175.894 176.300 -0.137 0.000 0.969 505 R CA -0.405 55.627 56.100 -0.114 0.000 0.918 505 R CB 1.860 32.114 30.300 -0.077 0.000 1.175 505 R HN 0.264 nan 8.270 nan 0.000 0.464 506 c N 5.577 124.078 118.600 -0.165 0.000 2.218 506 c HA 0.392 4.962 4.570 -0.000 0.000 0.353 506 c C -0.036 173.954 174.090 -0.166 0.000 1.070 506 c CA -0.431 55.790 56.329 -0.181 0.000 1.497 506 c CB -1.736 40.649 42.510 -0.209 0.000 1.951 506 c HN 0.559 nan 8.230 nan 0.000 0.493 507 L N 5.942 127.079 121.223 -0.143 0.000 2.358 507 L HA 0.535 4.875 4.340 -0.000 0.000 0.268 507 L C 0.854 177.623 176.870 -0.169 0.000 1.032 507 L CA -0.812 53.963 54.840 -0.108 0.000 0.805 507 L CB 0.707 42.744 42.059 -0.037 0.000 1.253 507 L HN 0.559 nan 8.230 nan 0.000 0.452 508 H N 0.000 119.056 119.070 -0.024 0.000 2.539 508 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 508 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 508 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 508 H HN 0.000 nan 8.280 nan 0.000 0.496