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_B DATA FIRST_RESID 214 DATA SEQUENCE ASLSRFVETL VVADDKMAAF HGAGLKRYLL TVMAAAAKAF KHPSIRNPVS DATA SEQUENCE LVVTRLVILG SXXXGPQVGP SAAQTLRSFC AWQRGLNTPE DSDPDHFDTA DATA SEQUENCE ILFTRQDLCG VSTCDTLGMA DVGTVcDPAR SCAIVEDDGL QSAFTAAHQL DATA SEQUENCE GHVFNMLHDN SKPcISLNGP LSTSRHVMAP VMAHVDPEEP WSPcSARFIT DATA SEQUENCE DFLDNGYGHc LLDKPEAPLH LPVTFPGKDY DADRQcQLTF GPDSRHcPXX DATA SEQUENCE XXPcAALWcS GHXXXXAMcQ 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 52.036 52.037 -0.002 0.000 0.836 214 A CB 0.000 19.001 19.000 0.001 0.000 0.831 215 S N 1.816 117.511 115.700 -0.009 0.000 2.430 215 S HA 0.555 5.020 4.470 -0.009 0.000 0.289 215 S C -0.084 174.503 174.600 -0.021 0.000 1.143 215 S CA -0.444 57.746 58.200 -0.017 0.000 1.067 215 S CB -0.429 62.757 63.200 -0.023 0.000 0.964 215 S HN 0.544 nan 8.310 nan 0.000 0.485 216 L N 5.207 126.417 121.223 -0.021 0.000 2.369 216 L HA 0.229 4.564 4.340 -0.009 0.000 0.279 216 L C 0.891 177.728 176.870 -0.055 0.000 1.108 216 L CA -0.553 54.276 54.840 -0.018 0.000 0.852 216 L CB 0.408 42.465 42.059 -0.003 0.000 1.169 216 L HN 0.662 nan 8.230 nan 0.000 0.452 217 S N 3.995 119.653 115.700 -0.070 0.000 2.549 217 S HA 0.371 4.836 4.470 -0.009 0.000 0.286 217 S C -0.046 174.356 174.600 -0.330 0.000 1.314 217 S CA -0.648 57.430 58.200 -0.202 0.000 1.062 217 S CB 0.852 63.947 63.200 -0.176 0.000 0.865 217 S HN 0.590 nan 8.310 nan 0.000 0.498 218 R N 0.909 121.100 120.500 -0.515 0.000 2.686 218 R HA 0.597 4.932 4.340 -0.009 0.000 0.286 218 R C -1.545 174.374 176.300 -0.635 0.000 0.969 218 R CA -0.548 55.307 56.100 -0.408 0.000 0.898 218 R CB 1.483 31.706 30.300 -0.127 0.000 1.183 218 R HN 0.648 nan 8.270 nan 0.000 0.456 219 F N 1.075 121.063 119.950 0.062 0.000 2.477 219 F HA 0.346 4.866 4.527 -0.011 0.000 0.335 219 F C -0.086 175.761 175.800 0.077 0.000 1.130 219 F CA -1.043 56.993 58.000 0.060 0.000 0.948 219 F CB 1.949 40.975 39.000 0.044 0.000 1.154 219 F HN 0.052 nan 8.300 nan 0.000 0.439 220 V N 2.915 122.960 119.914 0.218 0.000 2.270 220 V HA 0.185 4.299 4.120 -0.009 0.000 0.263 220 V C -0.062 176.122 176.094 0.150 0.000 1.066 220 V CA -0.856 61.541 62.300 0.163 0.000 0.857 220 V CB 0.227 32.120 31.823 0.116 0.000 1.099 220 V HN 0.697 nan 8.190 nan 0.000 0.476 221 E N 2.854 123.153 120.200 0.165 0.000 2.328 221 E HA 0.235 4.580 4.350 -0.009 0.000 0.265 221 E C -0.067 176.632 176.600 0.166 0.000 1.057 221 E CA 0.199 56.693 56.400 0.158 0.000 0.916 221 E CB 0.537 30.342 29.700 0.175 0.000 0.993 221 E HN 0.600 nan 8.360 nan 0.000 0.446 222 T N 3.540 118.168 114.554 0.123 0.000 2.812 222 T HA 0.299 4.643 4.350 -0.009 0.000 0.282 222 T C -0.784 173.921 174.700 0.008 0.000 0.990 222 T CA -0.745 61.410 62.100 0.093 0.000 0.960 222 T CB 0.795 69.712 68.868 0.081 0.000 0.948 222 T HN 0.220 nan 8.240 nan 0.000 0.438 223 L N 5.187 126.333 121.223 -0.128 0.000 2.260 223 L HA 0.634 4.969 4.340 -0.009 0.000 0.289 223 L C -0.817 176.021 176.870 -0.054 0.000 1.057 223 L CA -0.200 54.454 54.840 -0.311 0.000 0.811 223 L CB 0.541 41.988 42.059 -1.019 0.000 1.184 223 L HN 0.411 nan 8.230 nan 0.000 0.429 224 V N 6.297 126.226 119.914 0.025 0.000 2.394 224 V HA 0.520 4.635 4.120 -0.009 0.000 0.282 224 V C -0.134 176.056 176.094 0.160 0.000 1.031 224 V CA -0.491 61.898 62.300 0.149 0.000 0.881 224 V CB 1.617 33.529 31.823 0.149 0.000 0.982 224 V HN 0.613 nan 8.190 nan 0.000 0.451 225 V N 3.680 123.728 119.914 0.224 0.000 2.628 225 V HA 0.922 5.036 4.120 -0.009 0.000 0.306 225 V C 0.133 176.317 176.094 0.150 0.000 1.045 225 V CA -0.603 61.819 62.300 0.203 0.000 0.905 225 V CB 1.822 33.847 31.823 0.336 0.000 0.997 225 V HN 0.978 nan 8.190 nan 0.000 0.436 226 A N 2.701 125.579 122.820 0.097 0.000 2.414 226 A HA 0.811 5.125 4.320 -0.009 0.000 0.306 226 A C -0.819 176.773 177.584 0.013 0.000 1.054 226 A CA -0.617 51.460 52.037 0.067 0.000 0.724 226 A CB 1.414 20.447 19.000 0.054 0.000 1.267 226 A HN 0.895 nan 8.150 nan 0.000 0.418 227 D N 0.786 121.179 120.400 -0.012 0.000 2.487 227 D HA 0.180 4.815 4.640 -0.009 0.000 0.262 227 D C 0.506 176.796 176.300 -0.018 0.000 1.130 227 D CA -0.191 53.781 54.000 -0.048 0.000 1.038 227 D CB 0.652 41.397 40.800 -0.091 0.000 1.142 227 D HN 0.387 nan 8.370 nan 0.000 0.575 228 D N 0.040 120.421 120.400 -0.032 0.000 2.558 228 D HA -0.292 4.342 4.640 -0.009 0.000 0.190 228 D C 1.563 177.866 176.300 0.006 0.000 1.047 228 D CA 2.425 56.416 54.000 -0.015 0.000 0.880 228 D CB 0.121 40.904 40.800 -0.029 0.000 0.926 228 D HN 0.476 nan 8.370 nan 0.000 0.465 229 K N -1.261 119.140 120.400 0.001 0.000 2.186 229 K HA 0.023 4.338 4.320 -0.009 0.000 0.202 229 K C 2.226 178.859 176.600 0.055 0.000 1.052 229 K CA 0.421 56.717 56.287 0.016 0.000 0.965 229 K CB -0.005 32.486 32.500 -0.015 0.000 0.746 229 K HN 0.182 nan 8.250 nan 0.000 0.457 230 M N 0.885 120.521 119.600 0.061 0.000 2.080 230 M HA -0.133 4.341 4.480 -0.009 0.000 0.260 230 M C 2.431 178.851 176.300 0.199 0.000 1.068 230 M CA 1.643 57.027 55.300 0.139 0.000 1.109 230 M CB -1.012 31.644 32.600 0.093 0.000 1.342 230 M HN 0.173 nan 8.290 nan 0.000 0.405 231 A N -0.217 122.670 122.820 0.112 0.000 1.930 231 A HA 0.062 4.376 4.320 -0.009 0.000 0.217 231 A C 2.395 180.031 177.584 0.088 0.000 1.175 231 A CA 1.896 53.991 52.037 0.096 0.000 0.627 231 A CB -0.830 18.203 19.000 0.055 0.000 0.815 231 A HN 0.487 nan 8.150 nan 0.000 0.443 232 A N -1.338 121.527 122.820 0.076 0.000 1.930 232 A HA -0.013 4.301 4.320 -0.009 0.000 0.217 232 A C 2.046 179.656 177.584 0.043 0.000 1.175 232 A CA 1.511 53.576 52.037 0.047 0.000 0.627 232 A CB -0.630 18.394 19.000 0.040 0.000 0.815 232 A HN 0.633 nan 8.150 nan 0.000 0.443 233 F N -0.368 119.530 119.950 -0.087 0.000 2.128 233 F HA -0.086 4.433 4.527 -0.013 0.000 0.295 233 F C 2.235 177.867 175.800 -0.280 0.000 1.100 233 F CA 2.193 60.071 58.000 -0.204 0.000 1.260 233 F CB -0.095 38.734 39.000 -0.285 0.000 1.009 233 F HN 0.360 nan 8.300 nan 0.000 0.476 234 H N -0.418 118.693 119.070 0.069 0.000 2.525 234 H HA 0.256 4.807 4.556 -0.007 0.000 0.275 234 H C 1.658 176.949 175.328 -0.062 0.000 0.984 234 H CA 0.597 56.622 56.048 -0.038 0.000 1.264 234 H CB -0.366 29.371 29.762 -0.043 0.000 1.432 234 H HN 0.446 nan 8.280 nan 0.000 0.549 235 G N 0.760 109.598 108.800 0.064 0.000 2.596 235 G HA2 -0.430 3.525 3.960 -0.009 0.000 0.295 235 G HA3 -0.430 3.525 3.960 -0.009 0.000 0.295 235 G C 1.469 176.401 174.900 0.053 0.000 1.240 235 G CA 0.734 45.852 45.100 0.030 0.000 0.985 235 G HN 0.586 nan 8.290 nan 0.000 0.555 236 A N -0.247 122.595 122.820 0.036 0.000 2.070 236 A HA 0.332 4.646 4.320 -0.009 0.000 0.220 236 A C 2.651 180.272 177.584 0.061 0.000 1.159 236 A CA 2.248 54.310 52.037 0.041 0.000 0.656 236 A CB -0.778 18.238 19.000 0.027 0.000 0.800 236 A HN 2.164 nan 8.150 nan 0.000 0.453 237 G N -0.844 108.008 108.800 0.087 0.000 2.920 237 G HA2 0.147 4.102 3.960 -0.009 0.000 0.208 237 G HA3 0.147 4.102 3.960 -0.009 0.000 0.208 237 G C 1.208 176.193 174.900 0.141 0.000 1.159 237 G CA 0.675 45.855 45.100 0.134 0.000 0.784 237 G HN 0.428 nan 8.290 nan 0.000 0.535 238 L N 0.690 121.966 121.223 0.088 0.000 2.005 238 L HA 0.084 4.419 4.340 -0.009 0.000 0.207 238 L C 2.677 179.551 176.870 0.007 0.000 1.072 238 L CA 1.974 56.811 54.840 -0.005 0.000 0.744 238 L CB -0.531 41.534 42.059 0.011 0.000 0.895 238 L HN 0.122 nan 8.230 nan 0.000 0.433 239 K N -0.703 119.713 120.400 0.027 0.000 2.020 239 K HA -0.253 4.061 4.320 -0.009 0.000 0.212 239 K C 2.329 178.946 176.600 0.027 0.000 1.050 239 K CA 1.974 58.272 56.287 0.018 0.000 0.929 239 K CB -0.447 32.070 32.500 0.028 0.000 0.714 239 K HN 0.268 nan 8.250 nan 0.000 0.443 240 R N 0.232 120.772 120.500 0.066 0.000 2.094 240 R HA -0.233 4.102 4.340 -0.009 0.000 0.239 240 R C 2.385 178.756 176.300 0.119 0.000 1.137 240 R CA 1.971 58.124 56.100 0.088 0.000 0.943 240 R CB -0.519 29.848 30.300 0.111 0.000 0.850 240 R HN 0.303 nan 8.270 nan 0.000 0.433 241 Y N 1.192 121.505 120.300 0.023 0.000 2.114 241 Y HA -0.272 4.268 4.550 -0.017 0.000 0.282 241 Y C 2.087 177.874 175.900 -0.189 0.000 1.165 241 Y CA 1.958 60.024 58.100 -0.057 0.000 1.148 241 Y CB -0.322 37.983 38.460 -0.260 0.000 0.972 241 Y HN 0.082 nan 8.280 nan 0.000 0.504 242 L N -0.398 120.720 121.223 -0.176 0.000 2.079 242 L HA -0.286 4.049 4.340 -0.009 0.000 0.210 242 L C 2.361 179.066 176.870 -0.276 0.000 1.081 242 L CA 1.390 56.024 54.840 -0.343 0.000 0.752 242 L CB -0.570 41.346 42.059 -0.238 0.000 0.896 242 L HN 0.346 nan 8.230 nan 0.000 0.433 243 L N -1.392 119.749 121.223 -0.137 0.000 2.156 243 L HA -0.137 4.198 4.340 -0.009 0.000 0.208 243 L C 2.542 179.365 176.870 -0.077 0.000 1.095 243 L CA 1.031 55.827 54.840 -0.074 0.000 0.770 243 L CB -0.828 41.222 42.059 -0.014 0.000 0.914 243 L HN 0.235 nan 8.230 nan 0.000 0.439 244 T N -0.265 114.227 114.554 -0.103 0.000 2.701 244 T HA -0.152 4.192 4.350 -0.009 0.000 0.263 244 T C 2.072 176.677 174.700 -0.159 0.000 1.040 244 T CA 1.316 63.369 62.100 -0.079 0.000 1.147 244 T CB -0.233 68.647 68.868 0.020 0.000 0.865 244 T HN 0.022 nan 8.240 nan 0.000 0.426 245 V N 1.815 121.512 119.914 -0.361 0.000 2.282 245 V HA -0.211 3.904 4.120 -0.009 0.000 0.249 245 V C 2.593 178.619 176.094 -0.113 0.000 1.057 245 V CA 1.558 63.656 62.300 -0.337 0.000 1.032 245 V CB -0.520 30.957 31.823 -0.577 0.000 0.645 245 V HN 0.449 nan 8.190 nan 0.000 0.447 246 M N -0.703 118.838 119.600 -0.098 0.000 2.254 246 M HA -0.014 4.461 4.480 -0.009 0.000 0.265 246 M C 2.348 178.694 176.300 0.076 0.000 1.066 246 M CA 1.817 57.137 55.300 0.034 0.000 1.123 246 M CB -1.380 31.235 32.600 0.024 0.000 1.388 246 M HN 0.414 nan 8.290 nan 0.000 0.425 247 A N 0.115 122.960 122.820 0.041 0.000 1.972 247 A HA 0.045 4.360 4.320 -0.009 0.000 0.219 247 A C 2.382 180.036 177.584 0.117 0.000 1.169 247 A CA 1.863 53.942 52.037 0.071 0.000 0.635 247 A CB -0.643 18.383 19.000 0.042 0.000 0.810 247 A HN 0.458 nan 8.150 nan 0.000 0.446 248 A N -0.331 122.561 122.820 0.120 0.000 1.898 248 A HA 0.329 4.644 4.320 -0.009 0.000 0.214 248 A C 2.462 180.212 177.584 0.276 0.000 1.183 248 A CA 1.545 53.699 52.037 0.195 0.000 0.622 248 A CB -0.894 18.207 19.000 0.169 0.000 0.824 248 A HN 0.947 nan 8.150 nan 0.000 0.444 249 A N 0.078 123.061 122.820 0.273 0.000 1.933 249 A HA 0.152 4.466 4.320 -0.009 0.000 0.218 249 A C 2.442 180.299 177.584 0.455 0.000 1.175 249 A CA 2.026 54.291 52.037 0.380 0.000 0.628 249 A CB -0.899 18.314 19.000 0.356 0.000 0.814 249 A HN 1.011 nan 8.150 nan 0.000 0.444 250 A N -0.426 122.586 122.820 0.320 0.000 1.969 250 A HA -0.103 4.212 4.320 -0.009 0.000 0.218 250 A C 2.099 179.872 177.584 0.316 0.000 1.169 250 A CA 1.825 54.041 52.037 0.299 0.000 0.635 250 A CB -0.374 18.736 19.000 0.184 0.000 0.810 250 A HN 0.567 nan 8.150 nan 0.000 0.445 251 K N -0.144 120.417 120.400 0.268 0.000 2.057 251 K HA -0.037 4.278 4.320 -0.009 0.000 0.206 251 K C 2.155 178.919 176.600 0.274 0.000 1.050 251 K CA 1.108 57.535 56.287 0.233 0.000 0.935 251 K CB -0.339 32.279 32.500 0.195 0.000 0.715 251 K HN 0.327 nan 8.250 nan 0.000 0.439 252 A N 0.677 123.671 122.820 0.289 0.000 1.908 252 A HA -0.156 4.159 4.320 -0.009 0.000 0.218 252 A C 1.812 179.644 177.584 0.414 0.000 1.181 252 A CA 1.383 53.559 52.037 0.233 0.000 0.627 252 A CB -0.903 18.146 19.000 0.083 0.000 0.818 252 A HN 0.404 nan 8.150 nan 0.000 0.445 253 F N -0.415 119.780 119.950 0.409 0.000 2.722 253 F HA -0.002 4.519 4.527 -0.010 0.000 0.298 253 F C 2.008 177.909 175.800 0.168 0.000 1.175 253 F CA 1.278 59.461 58.000 0.305 0.000 1.462 253 F CB 0.096 39.204 39.000 0.179 0.000 1.111 253 F HN 0.155 nan 8.300 nan 0.000 0.592 254 K N -1.532 119.066 120.400 0.330 0.000 2.358 254 K HA 0.005 4.319 4.320 -0.009 0.000 0.200 254 K C 0.507 177.212 176.600 0.175 0.000 1.030 254 K CA -0.118 56.287 56.287 0.198 0.000 1.097 254 K CB 0.136 32.728 32.500 0.152 0.000 0.862 254 K HN 0.062 nan 8.250 nan 0.000 0.534 255 H N 1.572 120.747 119.070 0.174 0.000 2.928 255 H HA 0.017 4.567 4.556 -0.010 0.000 0.338 255 H C -1.983 173.415 175.328 0.118 0.000 1.047 255 H CA -1.214 54.924 56.048 0.149 0.000 1.435 255 H CB 1.450 31.320 29.762 0.179 0.000 1.428 255 H HN -0.097 nan 8.280 nan 0.000 0.590 256 P HA -0.107 nan 4.420 nan 0.000 0.223 256 P C 1.510 178.932 177.300 0.204 0.000 1.144 256 P CA 0.893 64.048 63.100 0.091 0.000 0.783 256 P CB 0.279 31.978 31.700 -0.001 0.000 0.771 257 S N -0.438 115.542 115.700 0.466 0.000 2.392 257 S HA -0.201 4.263 4.470 -0.009 0.000 0.232 257 S C 1.714 176.406 174.600 0.153 0.000 1.041 257 S CA 1.084 59.468 58.200 0.307 0.000 1.026 257 S CB -1.021 62.352 63.200 0.289 0.000 0.845 257 S HN 0.225 nan 8.310 nan 0.000 0.465 258 I N 0.864 121.466 120.570 0.053 0.000 3.111 258 I HA -0.032 4.133 4.170 -0.009 0.000 0.272 258 I C 0.400 176.413 176.117 -0.173 0.000 1.268 258 I CA 0.445 61.569 61.300 -0.292 0.000 1.467 258 I CB -0.029 37.572 38.000 -0.664 0.000 1.087 258 I HN 0.102 nan 8.210 nan 0.000 0.467 259 R N 1.136 121.600 120.500 -0.059 0.000 4.000 259 R HA -0.190 4.144 4.340 -0.009 0.000 0.362 259 R C -0.852 175.409 176.300 -0.066 0.000 1.183 259 R CA 0.609 56.683 56.100 -0.043 0.000 1.011 259 R CB -2.967 27.313 30.300 -0.033 0.000 1.501 259 R HN 0.465 nan 8.270 nan 0.000 0.553 260 N N 0.159 118.800 118.700 -0.098 0.000 2.287 260 N HA 0.313 5.048 4.740 -0.009 0.000 0.289 260 N C -2.839 172.611 175.510 -0.100 0.000 1.066 260 N CA -1.544 51.441 53.050 -0.107 0.000 0.841 260 N CB 2.637 41.033 38.487 -0.152 0.000 1.599 260 N HN -0.257 nan 8.380 nan 0.000 0.476 261 P HA 0.183 nan 4.420 nan 0.000 0.274 261 P C -0.799 176.409 177.300 -0.154 0.000 1.291 261 P CA -0.065 62.972 63.100 -0.105 0.000 0.815 261 P CB 0.419 32.053 31.700 -0.110 0.000 0.897 262 V N 3.356 123.199 119.914 -0.117 0.000 2.443 262 V HA 0.301 4.416 4.120 -0.009 0.000 0.293 262 V C 0.010 176.065 176.094 -0.064 0.000 1.021 262 V CA -0.387 61.836 62.300 -0.128 0.000 0.848 262 V CB 1.995 33.731 31.823 -0.145 0.000 0.998 262 V HN 0.311 nan 8.190 nan 0.000 0.424 263 S N 5.526 121.152 115.700 -0.124 0.000 2.438 263 S HA 0.597 5.061 4.470 -0.009 0.000 0.316 263 S C -0.430 174.201 174.600 0.052 0.000 1.084 263 S CA -0.457 57.735 58.200 -0.013 0.000 1.107 263 S CB 1.082 64.280 63.200 -0.003 0.000 0.981 263 S HN 0.486 nan 8.310 nan 0.000 0.466 264 L N 4.327 125.581 121.223 0.052 0.000 2.315 264 L HA 0.400 4.735 4.340 -0.009 0.000 0.283 264 L C -0.423 176.505 176.870 0.097 0.000 1.089 264 L CA 0.245 55.111 54.840 0.044 0.000 0.833 264 L CB 0.801 42.870 42.059 0.017 0.000 1.170 264 L HN 0.392 nan 8.230 nan 0.000 0.442 265 V N 5.047 125.025 119.914 0.107 0.000 2.531 265 V HA 0.378 4.493 4.120 -0.009 0.000 0.301 265 V C -0.436 175.702 176.094 0.072 0.000 1.034 265 V CA -0.813 61.547 62.300 0.100 0.000 0.865 265 V CB 2.355 34.259 31.823 0.134 0.000 0.995 265 V HN 0.334 nan 8.190 nan 0.000 0.424 266 V N 5.062 125.003 119.914 0.045 0.000 2.389 266 V HA 0.208 4.323 4.120 -0.009 0.000 0.264 266 V C 1.317 177.415 176.094 0.007 0.000 1.049 266 V CA 0.502 62.820 62.300 0.030 0.000 0.932 266 V CB 0.918 32.753 31.823 0.020 0.000 1.011 266 V HN 1.081 nan 8.190 nan 0.000 0.475 267 T N 2.070 116.635 114.554 0.019 0.000 3.014 267 T HA 0.315 4.660 4.350 -0.009 0.000 0.250 267 T C 0.689 175.390 174.700 0.002 0.000 1.060 267 T CA 0.013 62.122 62.100 0.016 0.000 1.040 267 T CB 0.381 69.285 68.868 0.060 0.000 0.971 267 T HN 0.507 nan 8.240 nan 0.000 0.497 268 R N -0.182 120.305 120.500 -0.021 0.000 2.604 268 R HA 0.687 5.021 4.340 -0.009 0.000 0.270 268 R C -2.229 174.046 176.300 -0.042 0.000 1.052 268 R CA -0.694 55.381 56.100 -0.042 0.000 0.902 268 R CB 2.352 32.600 30.300 -0.087 0.000 1.233 268 R HN 0.201 nan 8.270 nan 0.000 0.455 269 L N 2.492 123.708 121.223 -0.012 0.000 2.436 269 L HA 0.666 5.001 4.340 -0.009 0.000 0.268 269 L C -1.565 175.329 176.870 0.040 0.000 0.974 269 L CA -0.830 54.020 54.840 0.016 0.000 0.826 269 L CB 2.263 44.332 42.059 0.017 0.000 1.291 269 L HN 0.367 nan 8.230 nan 0.000 0.406 270 V N 5.682 125.642 119.914 0.077 0.000 2.638 270 V HA 0.507 4.621 4.120 -0.009 0.000 0.306 270 V C -0.334 175.825 176.094 0.109 0.000 1.052 270 V CA -0.415 61.953 62.300 0.113 0.000 0.885 270 V CB 2.012 33.953 31.823 0.197 0.000 0.999 270 V HN 0.543 nan 8.190 nan 0.000 0.424 271 I N 5.360 125.981 120.570 0.085 0.000 2.362 271 I HA 0.453 4.618 4.170 -0.009 0.000 0.289 271 I C -0.454 175.698 176.117 0.058 0.000 0.994 271 I CA -0.383 60.955 61.300 0.062 0.000 1.158 271 I CB 1.631 39.659 38.000 0.046 0.000 1.315 271 I HN 0.374 nan 8.210 nan 0.000 0.451 272 L N 5.026 126.269 121.223 0.033 0.000 2.399 272 L HA 0.634 4.969 4.340 -0.009 0.000 0.265 272 L C 0.984 177.858 176.870 0.007 0.000 1.089 272 L CA -0.094 54.753 54.840 0.011 0.000 0.802 272 L CB 1.179 43.201 42.059 -0.062 0.000 1.180 272 L HN 0.720 nan 8.230 nan 0.000 0.454 273 G N 0.159 108.963 108.800 0.008 0.000 3.310 273 G HA2 0.629 4.584 3.960 -0.009 0.000 0.176 273 G HA3 0.629 4.584 3.960 -0.009 0.000 0.176 273 G C -0.681 174.215 174.900 -0.007 0.000 1.307 273 G CA -0.207 44.897 45.100 0.007 0.000 0.935 273 G HN 0.541 nan 8.290 nan 0.000 0.628 279 P HA 0.359 nan 4.420 nan 0.000 0.274 279 P C -0.455 176.753 177.300 -0.153 0.000 1.231 279 P CA -0.292 62.633 63.100 -0.292 0.000 0.790 279 P CB 0.699 32.306 31.700 -0.156 0.000 0.951 280 Q N 0.756 120.520 119.800 -0.061 0.000 2.381 280 Q HA 0.237 4.572 4.340 -0.009 0.000 0.243 280 Q C -0.510 175.467 176.000 -0.039 0.000 1.154 280 Q CA -0.321 55.457 55.803 -0.042 0.000 0.899 280 Q CB 0.151 28.881 28.738 -0.013 0.000 1.396 280 Q HN 0.210 nan 8.270 nan 0.000 0.485 281 V N 2.208 122.086 119.914 -0.060 0.000 2.583 281 V HA 0.666 4.780 4.120 -0.009 0.000 0.287 281 V C 0.753 176.821 176.094 -0.042 0.000 1.051 281 V CA -0.010 62.254 62.300 -0.060 0.000 1.010 281 V CB 1.219 32.993 31.823 -0.081 0.000 0.988 281 V HN 0.857 nan 8.190 nan 0.000 0.478 282 G N 4.242 113.019 108.800 -0.037 0.000 2.623 282 G HA2 0.510 4.465 3.960 -0.009 0.000 0.290 282 G HA3 0.510 4.465 3.960 -0.009 0.000 0.290 282 G C -2.706 172.177 174.900 -0.029 0.000 1.437 282 G CA -0.700 44.383 45.100 -0.028 0.000 0.798 282 G HN 0.423 nan 8.290 nan 0.000 0.488 283 P HA -0.053 nan 4.420 nan 0.000 0.216 283 P C 1.246 178.533 177.300 -0.021 0.000 1.150 283 P CA 1.113 64.198 63.100 -0.024 0.000 0.843 283 P CB 0.235 31.923 31.700 -0.019 0.000 0.787 284 S N -0.875 114.816 115.700 -0.015 0.000 2.481 284 S HA 0.280 4.745 4.470 -0.009 0.000 0.282 284 S C 1.415 176.008 174.600 -0.011 0.000 1.243 284 S CA -0.028 58.165 58.200 -0.010 0.000 1.078 284 S CB 0.061 63.258 63.200 -0.005 0.000 0.916 284 S HN 0.104 nan 8.310 nan 0.000 0.495 285 A N 5.846 128.659 122.820 -0.012 0.000 1.898 285 A HA 0.162 4.477 4.320 -0.009 0.000 0.216 285 A C 2.411 179.995 177.584 -0.000 0.000 1.181 285 A CA 1.518 53.548 52.037 -0.012 0.000 0.620 285 A CB -1.339 17.653 19.000 -0.013 0.000 0.819 285 A HN 1.231 nan 8.150 nan 0.000 0.442 286 A N -1.065 121.757 122.820 0.003 0.000 1.933 286 A HA -0.198 4.117 4.320 -0.009 0.000 0.218 286 A C 2.150 179.746 177.584 0.019 0.000 1.175 286 A CA 2.139 54.182 52.037 0.010 0.000 0.628 286 A CB -0.463 18.540 19.000 0.006 0.000 0.814 286 A HN 0.507 nan 8.150 nan 0.000 0.444 287 Q N -0.436 119.372 119.800 0.014 0.000 2.079 287 Q HA -0.082 4.253 4.340 -0.009 0.000 0.200 287 Q C 2.056 178.074 176.000 0.029 0.000 0.974 287 Q CA 2.375 58.190 55.803 0.019 0.000 0.840 287 Q CB -0.826 27.919 28.738 0.010 0.000 0.898 287 Q HN 0.585 nan 8.270 nan 0.000 0.430 288 T N 1.132 115.698 114.554 0.019 0.000 2.746 288 T HA -0.108 4.237 4.350 -0.009 0.000 0.267 288 T C 1.701 176.447 174.700 0.076 0.000 1.039 288 T CA 1.089 63.202 62.100 0.023 0.000 1.142 288 T CB -0.364 68.492 68.868 -0.020 0.000 0.866 288 T HN 0.256 nan 8.240 nan 0.000 0.444 289 L N 0.796 122.062 121.223 0.072 0.000 1.970 289 L HA -0.201 4.134 4.340 -0.009 0.000 0.212 289 L C 2.863 179.825 176.870 0.153 0.000 1.071 289 L CA 1.745 56.661 54.840 0.126 0.000 0.751 289 L CB -0.273 41.833 42.059 0.079 0.000 0.889 289 L HN 0.217 nan 8.230 nan 0.000 0.432 290 R N -0.980 119.577 120.500 0.095 0.000 2.103 290 R HA -0.201 4.133 4.340 -0.009 0.000 0.242 290 R C 2.503 178.862 176.300 0.098 0.000 1.142 290 R CA 1.660 57.807 56.100 0.079 0.000 0.960 290 R CB -0.557 29.774 30.300 0.052 0.000 0.858 290 R HN 0.364 nan 8.270 nan 0.000 0.439 291 S N 0.286 116.052 115.700 0.109 0.000 2.355 291 S HA -0.157 4.308 4.470 -0.009 0.000 0.222 291 S C 1.659 176.377 174.600 0.196 0.000 1.031 291 S CA 1.057 59.330 58.200 0.121 0.000 0.993 291 S CB -0.252 62.999 63.200 0.084 0.000 0.859 291 S HN 0.355 nan 8.310 nan 0.000 0.453 292 F N 1.344 121.337 119.950 0.071 0.000 2.216 292 F HA -0.053 4.469 4.527 -0.010 0.000 0.300 292 F C 2.551 178.483 175.800 0.220 0.000 1.085 292 F CA 1.180 59.261 58.000 0.135 0.000 1.326 292 F CB -0.983 38.054 39.000 0.063 0.000 1.027 292 F HN 0.400 nan 8.300 nan 0.000 0.497 293 C N 0.238 119.569 119.300 0.052 0.000 2.466 293 C HA 0.073 4.528 4.460 -0.009 0.000 0.278 293 C C 3.071 178.031 174.990 -0.049 0.000 1.288 293 C CA 1.223 60.210 59.018 -0.052 0.000 1.722 293 C CB -1.763 26.000 27.740 0.039 0.000 2.017 293 C HN 0.581 nan 8.230 nan 0.000 0.488 294 A N -0.887 121.949 122.820 0.027 0.000 1.898 294 A HA -0.180 4.135 4.320 -0.009 0.000 0.216 294 A C 1.967 179.580 177.584 0.047 0.000 1.181 294 A CA 1.598 53.655 52.037 0.034 0.000 0.620 294 A CB -1.184 17.855 19.000 0.064 0.000 0.819 294 A HN 0.860 nan 8.150 nan 0.000 0.442 295 W N 0.767 122.006 121.300 -0.103 0.000 2.353 295 W HA -0.229 4.424 4.660 -0.012 0.000 0.319 295 W C 2.402 178.834 176.519 -0.145 0.000 1.207 295 W CA 2.213 59.503 57.345 -0.093 0.000 1.291 295 W CB -0.316 29.117 29.460 -0.045 0.000 1.159 295 W HN 0.478 nan 8.180 nan 0.000 0.478 296 Q N 1.241 120.913 119.800 -0.213 0.000 2.224 296 Q HA -0.339 3.995 4.340 -0.009 0.000 0.213 296 Q C 2.177 178.013 176.000 -0.274 0.000 0.998 296 Q CA 2.481 58.033 55.803 -0.417 0.000 0.895 296 Q CB -0.852 27.601 28.738 -0.475 0.000 0.926 296 Q HN 0.463 nan 8.270 nan 0.000 0.417 297 R N -0.732 119.639 120.500 -0.215 0.000 2.159 297 R HA -0.111 4.224 4.340 -0.009 0.000 0.237 297 R C 2.276 178.456 176.300 -0.201 0.000 1.131 297 R CA 1.196 57.190 56.100 -0.176 0.000 0.982 297 R CB -0.472 29.752 30.300 -0.125 0.000 0.868 297 R HN 0.483 nan 8.270 nan 0.000 0.453 298 G N 0.072 108.706 108.800 -0.276 0.000 2.421 298 G HA2 -0.166 3.789 3.960 -0.009 0.000 0.217 298 G HA3 -0.166 3.789 3.960 -0.009 0.000 0.217 298 G C 1.230 175.985 174.900 -0.242 0.000 1.143 298 G CA 0.121 45.065 45.100 -0.260 0.000 0.784 298 G HN 0.221 nan 8.290 nan 0.000 0.541 299 L N 0.378 121.424 121.223 -0.296 0.000 2.610 299 L HA 0.140 4.474 4.340 -0.009 0.000 0.232 299 L C 0.969 177.894 176.870 0.092 0.000 1.149 299 L CA -0.258 54.500 54.840 -0.136 0.000 0.872 299 L CB -0.304 41.606 42.059 -0.248 0.000 0.992 299 L HN 0.105 nan 8.230 nan 0.000 0.447 300 N N 0.126 118.785 118.700 -0.069 0.000 2.476 300 N HA 0.232 4.966 4.740 -0.009 0.000 0.276 300 N C -0.260 175.133 175.510 -0.196 0.000 1.204 300 N CA -0.070 52.784 53.050 -0.327 0.000 0.974 300 N CB 1.431 39.478 38.487 -0.733 0.000 1.204 300 N HN -0.073 nan 8.380 nan 0.000 0.543 301 T N -1.789 112.656 114.554 -0.183 0.000 2.888 301 T HA 0.468 4.813 4.350 -0.009 0.000 0.284 301 T C -1.942 172.770 174.700 0.020 0.000 1.017 301 T CA -1.647 60.430 62.100 -0.039 0.000 1.022 301 T CB 1.798 70.682 68.868 0.027 0.000 1.013 301 T HN 0.225 nan 8.240 nan 0.000 0.465 302 P HA 0.002 nan 4.420 nan 0.000 0.220 302 P C 0.201 177.502 177.300 0.002 0.000 1.144 302 P CA 1.118 64.216 63.100 -0.002 0.000 0.800 302 P CB 0.238 31.927 31.700 -0.019 0.000 0.772 303 E N -1.414 118.779 120.200 -0.011 0.000 2.293 303 E HA 0.066 4.411 4.350 -0.009 0.000 0.270 303 E C -0.222 176.190 176.600 -0.313 0.000 0.879 303 E CA -0.521 55.797 56.400 -0.137 0.000 0.756 303 E CB 1.490 31.134 29.700 -0.094 0.000 1.208 303 E HN -0.192 nan 8.360 nan 0.000 0.428 304 D N 0.910 120.937 120.400 -0.621 0.000 2.348 304 D HA -0.095 4.540 4.640 -0.009 0.000 0.216 304 D C 1.658 177.809 176.300 -0.247 0.000 0.970 304 D CA 0.668 54.233 54.000 -0.724 0.000 0.889 304 D CB 0.275 40.695 40.800 -0.633 0.000 0.912 304 D HN 0.342 nan 8.370 nan 0.000 0.524 305 S N -0.230 115.370 115.700 -0.166 0.000 2.382 305 S HA -0.172 4.292 4.470 -0.009 0.000 0.228 305 S C 0.505 175.076 174.600 -0.047 0.000 1.027 305 S CA 0.485 58.634 58.200 -0.085 0.000 0.991 305 S CB -0.168 62.991 63.200 -0.068 0.000 0.823 305 S HN 0.080 nan 8.310 nan 0.000 0.469 306 D N 2.161 122.542 120.400 -0.031 0.000 2.450 306 D HA 0.208 4.843 4.640 -0.009 0.000 0.247 306 D C -1.759 174.563 176.300 0.038 0.000 1.162 306 D CA -1.533 52.473 54.000 0.010 0.000 0.879 306 D CB 1.284 42.101 40.800 0.029 0.000 1.163 306 D HN 0.173 nan 8.370 nan 0.000 0.472 307 P HA -0.062 nan 4.420 nan 0.000 0.231 307 P C 0.255 177.597 177.300 0.069 0.000 1.158 307 P CA 0.725 63.848 63.100 0.037 0.000 0.763 307 P CB 0.370 32.081 31.700 0.018 0.000 0.805 308 D N -2.702 117.750 120.400 0.086 0.000 2.301 308 D HA -0.036 4.598 4.640 -0.009 0.000 0.206 308 D C 0.644 177.057 176.300 0.188 0.000 0.979 308 D CA 0.273 54.343 54.000 0.117 0.000 0.874 308 D CB -0.465 40.385 40.800 0.083 0.000 0.968 308 D HN 0.292 nan 8.370 nan 0.000 0.510 309 H N 0.267 119.355 119.070 0.031 0.000 3.001 309 H HA 0.076 4.626 4.556 -0.009 0.000 0.334 309 H C -0.501 174.858 175.328 0.050 0.000 1.034 309 H CA 0.276 56.284 56.048 -0.066 0.000 1.420 309 H CB 0.023 29.719 29.762 -0.110 0.000 1.405 309 H HN -0.161 nan 8.280 nan 0.000 0.593 310 F N 1.870 121.588 119.950 -0.385 0.000 2.563 310 F HA 0.346 4.869 4.527 -0.006 0.000 0.316 310 F C 0.143 175.793 175.800 -0.250 0.000 1.076 310 F CA -1.096 56.796 58.000 -0.180 0.000 0.921 310 F CB 1.381 40.308 39.000 -0.121 0.000 1.209 310 F HN 0.401 nan 8.300 nan 0.000 0.462 311 D N -0.121 120.346 120.400 0.112 0.000 2.271 311 D HA 0.049 4.684 4.640 -0.009 0.000 0.206 311 D C 0.451 176.788 176.300 0.062 0.000 0.967 311 D CA 1.081 55.116 54.000 0.059 0.000 0.867 311 D CB 0.641 41.492 40.800 0.085 0.000 0.960 311 D HN 0.554 nan 8.370 nan 0.000 0.509 312 T N -0.673 113.985 114.554 0.172 0.000 2.883 312 T HA 0.620 4.965 4.350 -0.009 0.000 0.301 312 T C -1.871 172.975 174.700 0.243 0.000 1.158 312 T CA -0.635 61.560 62.100 0.157 0.000 1.007 312 T CB 2.080 70.975 68.868 0.045 0.000 1.186 312 T HN -0.019 nan 8.240 nan 0.000 0.499 313 A N 2.633 125.579 122.820 0.209 0.000 2.386 313 A HA 0.884 5.199 4.320 -0.009 0.000 0.311 313 A C -1.254 176.527 177.584 0.328 0.000 1.068 313 A CA -0.693 51.478 52.037 0.223 0.000 0.743 313 A CB 0.975 20.084 19.000 0.181 0.000 1.258 313 A HN 0.887 nan 8.150 nan 0.000 0.429 314 I N 2.339 123.081 120.570 0.287 0.000 2.571 314 I HA 0.577 4.741 4.170 -0.009 0.000 0.289 314 I C -1.925 174.109 176.117 -0.137 0.000 1.115 314 I CA -0.991 60.347 61.300 0.064 0.000 1.045 314 I CB 1.712 39.699 38.000 -0.022 0.000 1.238 314 I HN 0.686 nan 8.210 nan 0.000 0.424 315 L N 7.965 128.841 121.223 -0.579 0.000 2.322 315 L HA 0.648 4.982 4.340 -0.009 0.000 0.281 315 L C -1.772 174.738 176.870 -0.600 0.000 1.014 315 L CA 0.106 54.520 54.840 -0.711 0.000 0.815 315 L CB 1.392 42.558 42.059 -1.488 0.000 1.247 315 L HN 0.423 nan 8.230 nan 0.000 0.421 316 F N 3.000 122.826 119.950 -0.206 0.000 2.443 316 F HA 0.735 5.263 4.527 0.002 0.000 0.335 316 F C 0.540 176.261 175.800 -0.133 0.000 1.104 316 F CA -0.370 57.553 58.000 -0.128 0.000 1.013 316 F CB 2.222 41.185 39.000 -0.061 0.000 1.136 316 F HN 0.528 nan 8.300 nan 0.000 0.470 317 T N 1.855 116.429 114.554 0.035 0.000 2.894 317 T HA 0.341 4.686 4.350 -0.009 0.000 0.309 317 T C 0.376 175.050 174.700 -0.044 0.000 1.208 317 T CA -0.785 61.300 62.100 -0.024 0.000 1.016 317 T CB 1.279 70.096 68.868 -0.086 0.000 1.192 317 T HN 0.555 nan 8.240 nan 0.000 0.491 318 R N 1.491 121.945 120.500 -0.077 0.000 2.310 318 R HA 0.118 4.452 4.340 -0.009 0.000 0.202 318 R C 0.575 176.802 176.300 -0.122 0.000 0.933 318 R CA -0.047 55.960 56.100 -0.155 0.000 1.054 318 R CB -0.520 29.645 30.300 -0.224 0.000 0.985 318 R HN 0.586 nan 8.270 nan 0.000 0.489 319 Q N 1.935 121.684 119.800 -0.087 0.000 2.311 319 Q HA -0.033 4.302 4.340 -0.009 0.000 0.272 319 Q C -0.626 175.330 176.000 -0.075 0.000 1.012 319 Q CA 0.135 55.894 55.803 -0.072 0.000 0.891 319 Q CB 0.669 29.369 28.738 -0.063 0.000 1.201 319 Q HN -0.135 nan 8.270 nan 0.000 0.391 320 D N 4.504 124.865 120.400 -0.065 0.000 2.348 320 D HA 0.083 4.718 4.640 -0.009 0.000 0.259 320 D C -0.571 175.699 176.300 -0.050 0.000 1.296 320 D CA 0.107 54.070 54.000 -0.061 0.000 0.931 320 D CB 0.014 40.784 40.800 -0.051 0.000 1.067 320 D HN 0.592 nan 8.370 nan 0.000 0.503 321 L N 2.832 124.023 121.223 -0.054 0.000 2.439 321 L HA 0.238 4.572 4.340 -0.009 0.000 0.269 321 L C 0.085 176.934 176.870 -0.034 0.000 1.179 321 L CA -0.454 54.359 54.840 -0.045 0.000 0.828 321 L CB 0.879 42.908 42.059 -0.049 0.000 1.106 321 L HN 0.388 nan 8.230 nan 0.000 0.467 322 C N 1.815 121.100 119.300 -0.026 0.000 2.547 322 C HA 0.642 5.096 4.460 -0.009 0.000 0.313 322 C C 0.858 175.841 174.990 -0.012 0.000 1.191 322 C CA -0.930 58.076 59.018 -0.019 0.000 1.474 322 C CB 0.898 28.628 27.740 -0.017 0.000 2.081 322 C HN 0.968 nan 8.230 nan 0.000 0.476 323 G N 1.020 109.814 108.800 -0.009 0.000 2.494 323 G HA2 0.392 4.347 3.960 -0.009 0.000 0.270 323 G HA3 0.392 4.347 3.960 -0.009 0.000 0.270 323 G C 0.978 175.876 174.900 -0.003 0.000 1.423 323 G CA -0.076 45.022 45.100 -0.003 0.000 1.055 323 G HN 0.700 nan 8.290 nan 0.000 0.536 324 V N -0.303 119.611 119.914 -0.000 0.000 2.759 324 V HA -0.059 4.056 4.120 -0.009 0.000 0.256 324 V C 2.355 178.448 176.094 -0.001 0.000 1.080 324 V CA 2.215 64.514 62.300 -0.001 0.000 1.101 324 V CB -0.099 31.725 31.823 0.001 0.000 0.698 324 V HN 0.505 nan 8.190 nan 0.000 0.477 325 S N -2.328 113.371 115.700 -0.001 0.000 2.830 325 S HA 0.182 4.646 4.470 -0.009 0.000 0.249 325 S C 0.852 175.450 174.600 -0.004 0.000 1.084 325 S CA 0.641 58.840 58.200 -0.002 0.000 0.852 325 S CB 0.933 64.132 63.200 -0.001 0.000 0.802 325 S HN 0.599 nan 8.310 nan 0.000 0.481 326 T N -1.129 113.421 114.554 -0.006 0.000 2.838 326 T HA 0.380 4.724 4.350 -0.009 0.000 0.292 326 T C -0.208 174.484 174.700 -0.013 0.000 1.113 326 T CA -0.428 61.667 62.100 -0.009 0.000 1.008 326 T CB 1.422 70.284 68.868 -0.010 0.000 1.259 326 T HN 0.136 nan 8.240 nan 0.000 0.520 327 C N 0.996 120.287 119.300 -0.016 0.000 3.070 327 C HA 0.260 4.715 4.460 -0.009 0.000 0.280 327 C C 1.831 176.804 174.990 -0.027 0.000 1.264 327 C CA -0.359 58.646 59.018 -0.022 0.000 1.690 327 C CB -0.656 27.071 27.740 -0.022 0.000 2.049 327 C HN 0.835 nan 8.230 nan 0.000 0.636 328 D N 1.489 121.874 120.400 -0.026 0.000 2.389 328 D HA -0.076 4.559 4.640 -0.009 0.000 0.221 328 D C 0.853 177.130 176.300 -0.039 0.000 0.974 328 D CA 0.976 54.956 54.000 -0.033 0.000 0.923 328 D CB -0.356 40.426 40.800 -0.030 0.000 0.892 328 D HN 0.422 nan 8.370 nan 0.000 0.518 329 T N 0.778 115.313 114.554 -0.031 0.000 2.908 329 T HA 0.072 4.416 4.350 -0.009 0.000 0.301 329 T C 1.520 176.197 174.700 -0.040 0.000 1.019 329 T CA 0.196 62.279 62.100 -0.029 0.000 1.152 329 T CB 1.046 69.903 68.868 -0.017 0.000 0.966 329 T HN 0.061 nan 8.240 nan 0.000 0.540 330 L N 1.864 123.061 121.223 -0.043 0.000 2.920 330 L HA 0.430 4.764 4.340 -0.009 0.000 0.257 330 L C 1.145 177.991 176.870 -0.039 0.000 1.150 330 L CA -0.194 54.615 54.840 -0.051 0.000 0.959 330 L CB 0.486 42.507 42.059 -0.064 0.000 1.321 330 L HN 0.850 nan 8.230 nan 0.000 0.555 331 G N -0.092 108.698 108.800 -0.016 0.000 2.441 331 G HA2 0.524 4.478 3.960 -0.009 0.000 0.294 331 G HA3 0.524 4.478 3.960 -0.009 0.000 0.294 331 G C -1.915 173.013 174.900 0.046 0.000 1.393 331 G CA -0.400 44.702 45.100 0.002 0.000 0.796 331 G HN -0.176 nan 8.290 nan 0.000 0.494 332 M N -0.262 119.369 119.600 0.052 0.000 2.490 332 M HA 0.669 5.144 4.480 -0.009 0.000 0.286 332 M C -1.653 174.689 176.300 0.071 0.000 1.185 332 M CA -0.508 54.829 55.300 0.063 0.000 0.912 332 M CB 2.157 34.772 32.600 0.025 0.000 1.744 332 M HN 1.861 nan 8.290 nan 0.000 0.494 333 A N 2.332 125.186 122.820 0.057 0.000 2.605 333 A HA 0.660 4.974 4.320 -0.009 0.000 0.294 333 A C -1.955 175.615 177.584 -0.024 0.000 1.062 333 A CA -0.732 51.335 52.037 0.051 0.000 0.682 333 A CB 1.562 20.629 19.000 0.112 0.000 1.278 333 A HN 0.713 nan 8.150 nan 0.000 0.410 334 D N -0.029 120.365 120.400 -0.012 0.000 2.358 334 D HA 0.476 5.111 4.640 -0.009 0.000 0.244 334 D C -0.138 176.130 176.300 -0.055 0.000 1.163 334 D CA 0.241 54.214 54.000 -0.045 0.000 0.945 334 D CB 1.353 42.142 40.800 -0.018 0.000 1.152 334 D HN 0.264 nan 8.370 nan 0.000 0.451 335 V N 0.488 120.353 119.914 -0.082 0.000 2.427 335 V HA 0.552 4.666 4.120 -0.009 0.000 0.286 335 V C 0.874 176.900 176.094 -0.113 0.000 1.034 335 V CA -0.311 61.933 62.300 -0.094 0.000 0.893 335 V CB 0.924 32.680 31.823 -0.112 0.000 0.982 335 V HN 0.805 nan 8.190 nan 0.000 0.452 336 G N 3.810 112.480 108.800 -0.217 0.000 2.368 336 G HA2 -0.198 3.757 3.960 -0.009 0.000 0.290 336 G HA3 -0.198 3.757 3.960 -0.009 0.000 0.290 336 G C 0.368 175.297 174.900 0.050 0.000 1.098 336 G CA 0.430 45.334 45.100 -0.327 0.000 1.073 336 G HN 1.278 nan 8.290 nan 0.000 0.511 337 T N -3.835 110.742 114.554 0.038 0.000 3.043 337 T HA 0.340 4.685 4.350 -0.009 0.000 0.272 337 T C 1.984 176.731 174.700 0.078 0.000 0.990 337 T CA 1.043 63.192 62.100 0.082 0.000 0.897 337 T CB 0.924 69.807 68.868 0.024 0.000 1.111 337 T HN 0.892 nan 8.240 nan 0.000 0.529 338 V N 1.190 121.145 119.914 0.069 0.000 2.380 338 V HA -0.149 3.965 4.120 -0.009 0.000 0.251 338 V C 1.864 177.946 176.094 -0.019 0.000 1.063 338 V CA 1.838 64.093 62.300 -0.076 0.000 1.055 338 V CB -0.575 31.061 31.823 -0.312 0.000 0.657 338 V HN 0.806 nan 8.190 nan 0.000 0.455 339 c N 0.216 118.843 118.600 0.045 0.000 2.778 339 c HA 0.325 4.889 4.570 -0.009 0.000 0.294 339 c C 0.467 174.585 174.090 0.047 0.000 1.331 339 c CA -0.720 55.596 56.329 -0.022 0.000 1.741 339 c CB -1.107 41.288 42.510 -0.190 0.000 2.106 339 c HN 0.567 nan 8.230 nan 0.000 0.603 340 D N 1.312 121.750 120.400 0.064 0.000 2.454 340 D HA 0.246 4.881 4.640 -0.009 0.000 0.225 340 D C -1.685 174.616 176.300 0.001 0.000 1.081 340 D CA -1.988 52.044 54.000 0.053 0.000 0.864 340 D CB 1.369 42.213 40.800 0.072 0.000 1.040 340 D HN 0.043 nan 8.370 nan 0.000 0.517 341 P HA -0.077 nan 4.420 nan 0.000 0.222 341 P C 0.614 177.857 177.300 -0.094 0.000 1.142 341 P CA 0.769 63.801 63.100 -0.113 0.000 0.788 341 P CB 0.373 31.985 31.700 -0.147 0.000 0.767 342 A N -1.139 121.653 122.820 -0.046 0.000 2.169 342 A HA 0.099 4.414 4.320 -0.009 0.000 0.210 342 A C 2.020 179.594 177.584 -0.016 0.000 1.168 342 A CA 0.503 52.518 52.037 -0.036 0.000 0.813 342 A CB -0.148 18.839 19.000 -0.021 0.000 0.861 342 A HN 0.071 nan 8.150 nan 0.000 0.481 343 R N -1.239 119.260 120.500 -0.001 0.000 2.453 343 R HA 0.173 4.508 4.340 -0.009 0.000 0.233 343 R C 0.525 176.837 176.300 0.020 0.000 0.895 343 R CA 0.312 56.420 56.100 0.014 0.000 1.028 343 R CB 0.279 30.593 30.300 0.024 0.000 1.255 343 R HN 0.263 nan 8.270 nan 0.000 0.571 344 S N 1.338 117.046 115.700 0.013 0.000 3.829 344 S HA 0.149 4.614 4.470 -0.009 0.000 0.250 344 S C -0.465 174.167 174.600 0.054 0.000 1.263 344 S CA -0.143 58.067 58.200 0.017 0.000 0.955 344 S CB -0.667 62.532 63.200 -0.001 0.000 1.611 344 S HN 0.238 nan 8.310 nan 0.000 0.483 345 C N 2.453 121.799 119.300 0.077 0.000 3.090 345 C HA 0.976 5.430 4.460 -0.009 0.000 0.305 345 C C -0.135 174.953 174.990 0.163 0.000 1.292 345 C CA -0.799 58.314 59.018 0.159 0.000 1.482 345 C CB 1.319 29.158 27.740 0.165 0.000 1.897 345 C HN 0.828 nan 8.230 nan 0.000 0.469 346 A N 1.451 124.401 122.820 0.216 0.000 2.566 346 A HA 0.843 5.157 4.320 -0.009 0.000 0.297 346 A C -1.131 176.439 177.584 -0.022 0.000 1.059 346 A CA -0.423 51.673 52.037 0.099 0.000 0.691 346 A CB 0.844 19.884 19.000 0.065 0.000 1.282 346 A HN 1.187 nan 8.150 nan 0.000 0.401 347 I N -0.742 119.775 120.570 -0.088 0.000 2.693 347 I HA 0.938 5.102 4.170 -0.009 0.000 0.303 347 I C -1.121 174.855 176.117 -0.234 0.000 1.025 347 I CA -1.181 59.973 61.300 -0.244 0.000 1.086 347 I CB 2.116 39.997 38.000 -0.199 0.000 1.268 347 I HN 0.279 nan 8.210 nan 0.000 0.440 348 V N 3.603 123.308 119.914 -0.347 0.000 2.623 348 V HA 0.317 4.432 4.120 -0.009 0.000 0.304 348 V C -0.315 175.681 176.094 -0.163 0.000 1.054 348 V CA -0.540 61.597 62.300 -0.271 0.000 0.882 348 V CB 1.639 33.193 31.823 -0.449 0.000 1.002 348 V HN 0.894 nan 8.190 nan 0.000 0.424 349 E N 2.954 123.101 120.200 -0.088 0.000 2.223 349 E HA 0.194 4.538 4.350 -0.009 0.000 0.282 349 E C -0.807 175.782 176.600 -0.018 0.000 1.046 349 E CA -0.451 55.913 56.400 -0.061 0.000 0.857 349 E CB 0.897 30.554 29.700 -0.072 0.000 1.055 349 E HN 0.786 nan 8.360 nan 0.000 0.409 350 D N 3.947 124.355 120.400 0.013 0.000 2.339 350 D HA 0.015 4.649 4.640 -0.009 0.000 0.241 350 D C -0.382 175.854 176.300 -0.107 0.000 1.183 350 D CA -0.419 53.609 54.000 0.047 0.000 0.859 350 D CB 0.798 41.688 40.800 0.150 0.000 1.067 350 D HN 0.436 nan 8.370 nan 0.000 0.484 351 D N 2.972 123.305 120.400 -0.111 0.000 2.571 351 D HA 0.342 4.977 4.640 -0.009 0.000 0.239 351 D C 0.691 176.867 176.300 -0.207 0.000 1.267 351 D CA -0.430 53.445 54.000 -0.209 0.000 0.823 351 D CB 0.132 40.818 40.800 -0.190 0.000 1.056 351 D HN 0.550 nan 8.370 nan 0.000 0.494 352 G N 0.036 108.775 108.800 -0.102 0.000 2.343 352 G HA2 -0.133 3.822 3.960 -0.009 0.000 0.465 352 G HA3 -0.133 3.822 3.960 -0.009 0.000 0.465 352 G C 0.231 175.124 174.900 -0.012 0.000 1.282 352 G CA -0.438 44.636 45.100 -0.043 0.000 0.996 352 G HN 0.112 nan 8.290 nan 0.000 0.521 353 L N 1.144 122.321 121.223 -0.077 0.000 2.349 353 L HA -0.123 4.211 4.340 -0.009 0.000 0.220 353 L C 3.144 179.774 176.870 -0.400 0.000 1.130 353 L CA 1.949 56.651 54.840 -0.230 0.000 0.791 353 L CB -0.290 41.654 42.059 -0.193 0.000 0.918 353 L HN 0.757 nan 8.230 nan 0.000 0.444 354 Q N -0.033 119.564 119.800 -0.339 0.000 2.437 354 Q HA -0.141 4.194 4.340 -0.009 0.000 0.210 354 Q C 1.980 177.813 176.000 -0.278 0.000 0.972 354 Q CA 1.519 57.051 55.803 -0.452 0.000 0.903 354 Q CB -0.577 28.072 28.738 -0.148 0.000 0.967 354 Q HN 0.610 nan 8.270 nan 0.000 0.486 355 S N 0.901 116.511 115.700 -0.150 0.000 2.419 355 S HA -0.048 4.417 4.470 -0.009 0.000 0.235 355 S C 2.138 176.780 174.600 0.070 0.000 1.019 355 S CA 0.926 59.133 58.200 0.012 0.000 0.982 355 S CB -0.427 62.847 63.200 0.122 0.000 0.789 355 S HN 0.515 nan 8.310 nan 0.000 0.490 356 A N 1.140 123.908 122.820 -0.087 0.000 1.978 356 A HA 0.059 4.373 4.320 -0.009 0.000 0.220 356 A C 1.841 179.576 177.584 0.251 0.000 1.170 356 A CA 1.452 53.505 52.037 0.026 0.000 0.636 356 A CB -0.852 18.073 19.000 -0.125 0.000 0.810 356 A HN 0.554 nan 8.150 nan 0.000 0.448 357 F N 0.220 120.217 119.950 0.078 0.000 2.234 357 F HA -0.011 4.511 4.527 -0.007 0.000 0.296 357 F C 2.679 178.516 175.800 0.063 0.000 1.089 357 F CA 1.168 59.195 58.000 0.046 0.000 1.343 357 F CB -1.569 37.433 39.000 0.003 0.000 1.040 357 F HN 0.123 nan 8.300 nan 0.000 0.498 358 T N 0.530 115.223 114.554 0.231 0.000 2.684 358 T HA -0.184 4.161 4.350 -0.009 0.000 0.267 358 T C 2.344 177.168 174.700 0.208 0.000 1.036 358 T CA 1.519 63.705 62.100 0.142 0.000 1.148 358 T CB -0.704 68.201 68.868 0.062 0.000 0.863 358 T HN 0.239 nan 8.240 nan 0.000 0.436 359 A N 1.638 124.588 122.820 0.215 0.000 1.883 359 A HA 0.050 4.365 4.320 -0.009 0.000 0.217 359 A C 2.684 180.475 177.584 0.346 0.000 1.186 359 A CA 2.063 54.237 52.037 0.229 0.000 0.624 359 A CB -1.242 17.930 19.000 0.288 0.000 0.822 359 A HN 0.528 nan 8.150 nan 0.000 0.444 360 A N -1.084 121.981 122.820 0.409 0.000 1.908 360 A HA -0.204 4.110 4.320 -0.009 0.000 0.218 360 A C 2.012 179.873 177.584 0.463 0.000 1.181 360 A CA 2.149 54.505 52.037 0.533 0.000 0.627 360 A CB -0.910 18.289 19.000 0.331 0.000 0.818 360 A HN 0.843 nan 8.150 nan 0.000 0.445 361 H N -0.879 118.309 119.070 0.198 0.000 2.326 361 H HA -0.114 4.436 4.556 -0.010 0.000 0.301 361 H C 2.215 177.613 175.328 0.116 0.000 1.081 361 H CA 1.864 57.974 56.048 0.103 0.000 1.334 361 H CB 0.045 29.830 29.762 0.038 0.000 1.385 361 H HN 0.365 nan 8.280 nan 0.000 0.504 362 Q N 0.482 120.492 119.800 0.349 0.000 2.084 362 Q HA -0.116 4.218 4.340 -0.009 0.000 0.202 362 Q C 2.690 178.842 176.000 0.253 0.000 0.978 362 Q CA 1.208 57.195 55.803 0.306 0.000 0.844 362 Q CB -0.393 28.481 28.738 0.227 0.000 0.898 362 Q HN 0.532 nan 8.270 nan 0.000 0.426 363 L N 0.024 121.438 121.223 0.319 0.000 2.083 363 L HA -0.132 4.203 4.340 -0.009 0.000 0.209 363 L C 2.365 179.534 176.870 0.499 0.000 1.083 363 L CA 1.126 56.190 54.840 0.373 0.000 0.752 363 L CB -0.917 41.409 42.059 0.444 0.000 0.899 363 L HN 0.290 nan 8.230 nan 0.000 0.433 364 G N -0.890 108.198 108.800 0.479 0.000 2.529 364 G HA2 -0.313 3.642 3.960 -0.009 0.000 0.219 364 G HA3 -0.313 3.642 3.960 -0.009 0.000 0.219 364 G C 1.378 176.327 174.900 0.081 0.000 1.177 364 G CA 0.845 46.097 45.100 0.253 0.000 0.773 364 G HN 0.366 nan 8.290 nan 0.000 0.573 365 H N -0.037 119.052 119.070 0.032 0.000 2.387 365 H HA -0.020 4.531 4.556 -0.009 0.000 0.299 365 H C 2.883 178.168 175.328 -0.072 0.000 1.090 365 H CA 1.159 57.173 56.048 -0.056 0.000 1.332 365 H CB -0.560 29.169 29.762 -0.054 0.000 1.386 365 H HN 0.205 nan 8.280 nan 0.000 0.516 366 V N 0.468 120.438 119.914 0.092 0.000 2.407 366 V HA -0.226 3.888 4.120 -0.009 0.000 0.248 366 V C 1.696 177.646 176.094 -0.241 0.000 1.055 366 V CA 1.375 63.632 62.300 -0.071 0.000 1.049 366 V CB -0.694 31.071 31.823 -0.097 0.000 0.662 366 V HN 0.221 nan 8.190 nan 0.000 0.455 367 F N 0.243 120.142 119.950 -0.085 0.000 2.695 367 F HA 0.183 4.703 4.527 -0.011 0.000 0.301 367 F C 1.362 176.809 175.800 -0.589 0.000 1.182 367 F CA 0.487 58.347 58.000 -0.233 0.000 1.412 367 F CB -0.510 38.485 39.000 -0.009 0.000 1.056 367 F HN 0.268 nan 8.300 nan 0.000 0.522 368 N N 0.048 118.486 118.700 -0.437 0.000 2.901 368 N HA -0.223 4.511 4.740 -0.009 0.000 0.248 368 N C -0.190 175.283 175.510 -0.062 0.000 1.044 368 N CA 0.457 53.267 53.050 -0.401 0.000 0.847 368 N CB -1.176 36.794 38.487 -0.862 0.000 1.127 368 N HN 0.219 nan 8.380 nan 0.000 0.562 369 M N 0.596 120.170 119.600 -0.043 0.000 2.242 369 M HA 0.317 4.792 4.480 -0.009 0.000 0.344 369 M C 0.550 176.771 176.300 -0.132 0.000 1.140 369 M CA 0.056 55.296 55.300 -0.100 0.000 1.160 369 M CB 0.777 33.317 32.600 -0.100 0.000 1.491 369 M HN 0.059 nan 8.290 nan 0.000 0.459 370 L N 0.399 121.420 121.223 -0.336 0.000 2.298 370 L HA 0.480 4.814 4.340 -0.009 0.000 0.268 370 L C -0.115 176.675 176.870 -0.132 0.000 1.010 370 L CA -1.035 53.650 54.840 -0.257 0.000 0.812 370 L CB 1.195 43.021 42.059 -0.388 0.000 1.331 370 L HN 0.609 nan 8.230 nan 0.000 0.450 371 H N -0.283 118.771 119.070 -0.028 0.000 2.690 371 H HA -0.012 4.539 4.556 -0.009 0.000 0.365 371 H C -0.213 175.082 175.328 -0.055 0.000 1.142 371 H CA -0.621 55.424 56.048 -0.005 0.000 1.417 371 H CB 1.075 30.876 29.762 0.065 0.000 1.446 371 H HN 0.519 nan 8.280 nan 0.000 0.599 372 D N 1.041 121.506 120.400 0.108 0.000 2.371 372 D HA -0.119 4.516 4.640 -0.009 0.000 0.221 372 D C 1.163 177.486 176.300 0.038 0.000 0.986 372 D CA 0.640 54.664 54.000 0.040 0.000 0.899 372 D CB 0.037 40.868 40.800 0.052 0.000 0.902 372 D HN 0.601 nan 8.370 nan 0.000 0.530 373 N N -0.053 118.682 118.700 0.059 0.000 2.236 373 N HA -0.094 4.641 4.740 -0.009 0.000 0.196 373 N C 0.442 175.977 175.510 0.042 0.000 1.114 373 N CA -0.116 52.960 53.050 0.043 0.000 0.859 373 N CB -0.142 38.366 38.487 0.036 0.000 0.982 373 N HN -0.107 nan 8.380 nan 0.000 0.493 374 S N 0.502 116.227 115.700 0.041 0.000 2.584 374 S HA 0.121 4.586 4.470 -0.009 0.000 0.270 374 S C 1.155 175.762 174.600 0.011 0.000 1.346 374 S CA -0.522 57.687 58.200 0.016 0.000 1.018 374 S CB 1.278 64.463 63.200 -0.026 0.000 0.899 374 S HN 0.193 nan 8.310 nan 0.000 0.542 375 K N 1.428 121.838 120.400 0.018 0.000 2.020 375 K HA -0.078 4.236 4.320 -0.009 0.000 0.212 375 K C -0.736 175.889 176.600 0.043 0.000 1.050 375 K CA 1.486 57.791 56.287 0.029 0.000 0.929 375 K CB -1.666 30.854 32.500 0.032 0.000 0.714 375 K HN 0.597 nan 8.250 nan 0.000 0.443 376 P HA -0.023 nan 4.420 nan 0.000 0.225 376 P C 1.049 178.410 177.300 0.102 0.000 1.156 376 P CA 0.960 64.130 63.100 0.117 0.000 0.787 376 P CB -0.060 31.783 31.700 0.238 0.000 0.802 377 c N -0.541 118.069 118.600 0.017 0.000 2.464 377 c HA 0.039 4.604 4.570 -0.009 0.000 0.278 377 c C 2.747 176.849 174.090 0.019 0.000 1.375 377 c CA 0.097 56.423 56.329 -0.006 0.000 1.761 377 c CB -1.435 41.032 42.510 -0.072 0.000 1.944 377 c HN 0.146 nan 8.230 nan 0.000 0.509 378 I N 0.993 121.577 120.570 0.024 0.000 2.226 378 I HA -0.148 4.017 4.170 -0.009 0.000 0.245 378 I C 2.712 178.848 176.117 0.031 0.000 1.100 378 I CA 1.714 63.029 61.300 0.026 0.000 1.374 378 I CB -1.479 36.536 38.000 0.025 0.000 1.057 378 I HN 0.341 nan 8.210 nan 0.000 0.413 379 S N 0.831 116.555 115.700 0.040 0.000 2.355 379 S HA -0.090 4.374 4.470 -0.009 0.000 0.222 379 S C 2.104 176.730 174.600 0.043 0.000 1.031 379 S CA 1.050 59.275 58.200 0.042 0.000 0.993 379 S CB -0.154 63.076 63.200 0.049 0.000 0.859 379 S HN 0.372 nan 8.310 nan 0.000 0.453 380 L N 1.383 122.640 121.223 0.056 0.000 2.179 380 L HA 0.065 4.400 4.340 -0.009 0.000 0.208 380 L C 2.184 179.072 176.870 0.030 0.000 1.096 380 L CA 0.729 55.602 54.840 0.055 0.000 0.779 380 L CB -0.441 41.675 42.059 0.095 0.000 0.922 380 L HN 0.271 nan 8.230 nan 0.000 0.443 381 N N -0.040 118.672 118.700 0.020 0.000 2.354 381 N HA 0.067 4.802 4.740 -0.009 0.000 0.179 381 N C 0.849 176.366 175.510 0.011 0.000 1.021 381 N CA 1.008 54.059 53.050 0.001 0.000 0.887 381 N CB 0.162 38.648 38.487 -0.003 0.000 0.974 381 N HN 0.330 nan 8.380 nan 0.000 0.437 382 G N 0.163 108.974 108.800 0.019 0.000 2.663 382 G HA2 -0.130 3.825 3.960 -0.009 0.000 0.686 382 G HA3 -0.130 3.825 3.960 -0.009 0.000 0.686 382 G C -2.112 172.801 174.900 0.021 0.000 1.288 382 G CA -0.277 44.835 45.100 0.019 0.000 0.836 382 G HN 0.028 nan 8.290 nan 0.000 0.584 383 P HA 0.089 nan 4.420 nan 0.000 0.233 383 P C 1.586 178.896 177.300 0.017 0.000 1.167 383 P CA 0.785 63.895 63.100 0.017 0.000 0.770 383 P CB 0.118 31.827 31.700 0.014 0.000 0.837 384 L N -1.281 119.954 121.223 0.020 0.000 2.607 384 L HA 0.182 4.516 4.340 -0.009 0.000 0.228 384 L C 1.197 178.086 176.870 0.031 0.000 1.123 384 L CA -0.088 54.764 54.840 0.021 0.000 0.890 384 L CB -0.157 41.913 42.059 0.020 0.000 1.103 384 L HN -0.102 nan 8.230 nan 0.000 0.468 385 S N 0.903 116.627 115.700 0.040 0.000 2.549 385 S HA 0.244 4.709 4.470 -0.009 0.000 0.283 385 S C 0.339 174.971 174.600 0.054 0.000 1.320 385 S CA -0.279 57.961 58.200 0.067 0.000 1.058 385 S CB 0.368 63.608 63.200 0.067 0.000 0.882 385 S HN 0.400 nan 8.310 nan 0.000 0.498 386 T N 1.044 115.631 114.554 0.055 0.000 2.930 386 T HA 0.546 4.891 4.350 -0.009 0.000 0.290 386 T C -0.121 174.565 174.700 -0.023 0.000 1.052 386 T CA -0.800 61.301 62.100 0.003 0.000 1.017 386 T CB 1.232 70.084 68.868 -0.027 0.000 1.137 386 T HN 0.621 nan 8.240 nan 0.000 0.511 387 S N 0.808 116.476 115.700 -0.053 0.000 3.024 387 S HA 0.281 4.745 4.470 -0.009 0.000 0.316 387 S C 0.332 174.822 174.600 -0.184 0.000 1.197 387 S CA -0.742 57.407 58.200 -0.084 0.000 1.097 387 S CB -0.654 62.498 63.200 -0.079 0.000 1.471 387 S HN 0.762 nan 8.310 nan 0.000 0.543 388 R N 1.484 121.763 120.500 -0.369 0.000 2.642 388 R HA 0.258 4.592 4.340 -0.009 0.000 0.435 388 R C -0.482 175.328 176.300 -0.817 0.000 1.046 388 R CA -0.321 55.452 56.100 -0.545 0.000 1.103 388 R CB 0.388 30.362 30.300 -0.542 0.000 1.425 388 R HN 0.651 nan 8.270 nan 0.000 0.586 389 H N -1.482 117.500 119.070 -0.148 0.000 2.894 389 H HA 0.156 4.707 4.556 -0.009 0.000 0.368 389 H C 1.264 176.447 175.328 -0.241 0.000 1.181 389 H CA -0.802 55.122 56.048 -0.207 0.000 1.146 389 H CB 1.728 31.408 29.762 -0.137 0.000 1.839 389 H HN -0.283 nan 8.280 nan 0.000 0.557 390 V N 0.704 120.458 119.914 -0.266 0.000 2.287 390 V HA -0.209 3.905 4.120 -0.009 0.000 0.248 390 V C 1.762 177.834 176.094 -0.037 0.000 1.053 390 V CA 1.586 63.668 62.300 -0.362 0.000 1.027 390 V CB -0.341 30.871 31.823 -1.019 0.000 0.646 390 V HN 0.584 nan 8.190 nan 0.000 0.447 391 M N 0.310 119.909 119.600 -0.001 0.000 2.729 391 M HA 0.357 4.832 4.480 -0.009 0.000 0.229 391 M C 0.563 176.930 176.300 0.110 0.000 1.280 391 M CA -0.644 54.678 55.300 0.036 0.000 1.012 391 M CB -1.248 31.343 32.600 -0.015 0.000 1.603 391 M HN 0.294 nan 8.290 nan 0.000 0.452 392 A N 2.123 124.978 122.820 0.059 0.000 2.445 392 A HA 0.379 4.694 4.320 -0.009 0.000 0.242 392 A C -1.086 176.372 177.584 -0.210 0.000 1.075 392 A CA -0.822 51.188 52.037 -0.046 0.000 0.777 392 A CB -0.137 18.816 19.000 -0.077 0.000 1.013 392 A HN 0.283 nan 8.150 nan 0.000 0.493 393 P HA 0.018 nan 4.420 nan 0.000 0.237 393 P C 0.161 177.245 177.300 -0.359 0.000 1.178 393 P CA 1.250 63.939 63.100 -0.685 0.000 0.766 393 P CB -0.466 31.031 31.700 -0.337 0.000 0.876 394 V N -5.225 114.543 119.914 -0.243 0.000 3.167 394 V HA 0.574 4.689 4.120 -0.009 0.000 0.310 394 V C -0.059 175.920 176.094 -0.192 0.000 1.207 394 V CA -2.018 60.166 62.300 -0.193 0.000 1.059 394 V CB 1.389 33.130 31.823 -0.138 0.000 1.079 394 V HN -0.210 nan 8.190 nan 0.000 0.446 395 M N 2.626 122.124 119.600 -0.169 0.000 2.327 395 M HA 0.600 5.075 4.480 -0.009 0.000 0.353 395 M C -0.077 176.115 176.300 -0.179 0.000 1.539 395 M CA 0.732 55.941 55.300 -0.152 0.000 1.039 395 M CB -0.629 31.905 32.600 -0.110 0.000 1.967 395 M HN 1.358 nan 8.290 nan 0.000 0.459 396 A N 4.338 127.050 122.820 -0.180 0.000 2.413 396 A HA 0.523 4.837 4.320 -0.009 0.000 0.307 396 A C -1.236 176.233 177.584 -0.192 0.000 1.087 396 A CA -0.769 51.137 52.037 -0.217 0.000 0.750 396 A CB 0.651 19.545 19.000 -0.178 0.000 1.296 396 A HN 0.897 nan 8.150 nan 0.000 0.423 397 H N 0.650 119.654 119.070 -0.109 0.000 3.160 397 H HA 0.304 4.854 4.556 -0.010 0.000 0.257 397 H C -0.314 174.897 175.328 -0.195 0.000 1.140 397 H CA -0.193 55.783 56.048 -0.119 0.000 1.492 397 H CB 0.354 30.068 29.762 -0.079 0.000 1.529 397 H HN 0.325 nan 8.280 nan 0.000 0.490 398 V N 3.637 123.469 119.914 -0.137 0.000 2.488 398 V HA -0.083 4.032 4.120 -0.009 0.000 0.277 398 V C 0.560 176.512 176.094 -0.236 0.000 1.046 398 V CA -0.524 61.619 62.300 -0.261 0.000 0.986 398 V CB 1.057 32.662 31.823 -0.363 0.000 0.989 398 V HN 0.777 nan 8.190 nan 0.000 0.475 399 D N 8.381 128.628 120.400 -0.255 0.000 2.412 399 D HA 0.046 4.681 4.640 -0.009 0.000 0.257 399 D C -1.062 175.133 176.300 -0.175 0.000 1.217 399 D CA -1.558 52.333 54.000 -0.183 0.000 0.897 399 D CB 1.371 42.070 40.800 -0.168 0.000 1.132 399 D HN 0.272 nan 8.370 nan 0.000 0.493 400 P HA -0.116 nan 4.420 nan 0.000 0.223 400 P C 0.619 177.896 177.300 -0.038 0.000 1.151 400 P CA 0.909 63.949 63.100 -0.100 0.000 0.787 400 P CB 0.343 32.020 31.700 -0.038 0.000 0.788 401 E N -0.186 120.006 120.200 -0.013 0.000 2.285 401 E HA -0.037 4.308 4.350 -0.009 0.000 0.194 401 E C 0.757 177.368 176.600 0.018 0.000 0.997 401 E CA 0.477 56.923 56.400 0.078 0.000 0.845 401 E CB 0.174 29.909 29.700 0.058 0.000 0.782 401 E HN 0.324 nan 8.360 nan 0.000 0.491 402 E N -0.199 119.927 120.200 -0.124 0.000 3.191 402 E HA 0.087 4.432 4.350 -0.009 0.000 0.303 402 E C -2.339 174.184 176.600 -0.128 0.000 1.197 402 E CA -1.354 54.973 56.400 -0.122 0.000 0.901 402 E CB 0.852 30.583 29.700 0.051 0.000 1.446 402 E HN -0.082 nan 8.360 nan 0.000 0.385 403 P HA -0.094 nan 4.420 nan 0.000 0.217 403 P C -0.448 176.618 177.300 -0.390 0.000 1.150 403 P CA 1.035 63.864 63.100 -0.452 0.000 0.832 403 P CB 0.127 31.392 31.700 -0.724 0.000 0.787 404 W N 0.669 121.872 121.300 -0.162 0.000 2.417 404 W HA 0.362 5.015 4.660 -0.011 0.000 0.317 404 W C 0.850 177.206 176.519 -0.273 0.000 1.121 404 W CA -0.609 56.631 57.345 -0.176 0.000 1.208 404 W CB 0.431 29.782 29.460 -0.181 0.000 1.253 404 W HN -0.213 nan 8.180 nan 0.000 0.533 405 S N 2.188 117.810 115.700 -0.130 0.000 2.600 405 S HA 0.195 4.660 4.470 -0.009 0.000 0.265 405 S C -1.792 172.735 174.600 -0.120 0.000 1.325 405 S CA -0.878 57.102 58.200 -0.367 0.000 1.002 405 S CB 1.025 64.049 63.200 -0.293 0.000 0.921 405 S HN 0.307 nan 8.310 nan 0.000 0.554 406 P HA -0.002 nan 4.420 nan 0.000 0.220 406 P C 1.494 178.808 177.300 0.023 0.000 1.148 406 P CA 0.519 63.602 63.100 -0.028 0.000 0.803 406 P CB -0.188 31.498 31.700 -0.023 0.000 0.782 407 c N -1.171 117.438 118.600 0.014 0.000 2.457 407 c HA -0.063 4.502 4.570 -0.009 0.000 0.278 407 c C 2.796 176.939 174.090 0.087 0.000 1.309 407 c CA 1.472 57.844 56.329 0.072 0.000 1.735 407 c CB -1.617 40.879 42.510 -0.023 0.000 1.992 407 c HN 0.189 nan 8.230 nan 0.000 0.493 408 S N 0.955 116.672 115.700 0.029 0.000 2.348 408 S HA -0.087 4.377 4.470 -0.009 0.000 0.221 408 S C 2.221 176.816 174.600 -0.009 0.000 1.033 408 S CA 1.435 59.652 58.200 0.029 0.000 1.010 408 S CB -0.671 62.622 63.200 0.155 0.000 0.891 408 S HN 0.805 nan 8.310 nan 0.000 0.442 409 A N 2.025 124.835 122.820 -0.017 0.000 1.883 409 A HA -0.187 4.128 4.320 -0.009 0.000 0.217 409 A C 2.086 179.676 177.584 0.010 0.000 1.186 409 A CA 2.098 54.105 52.037 -0.050 0.000 0.624 409 A CB -0.612 18.374 19.000 -0.024 0.000 0.822 409 A HN 0.352 nan 8.150 nan 0.000 0.444 410 R N -1.005 119.543 120.500 0.080 0.000 2.073 410 R HA -0.093 4.242 4.340 -0.009 0.000 0.234 410 R C 1.681 178.038 176.300 0.095 0.000 1.134 410 R CA 1.937 58.092 56.100 0.090 0.000 0.952 410 R CB -1.008 29.371 30.300 0.132 0.000 0.850 410 R HN 0.435 nan 8.270 nan 0.000 0.433 411 F N 0.104 120.043 119.950 -0.017 0.000 2.146 411 F HA -0.040 4.481 4.527 -0.009 0.000 0.298 411 F C 2.285 178.103 175.800 0.029 0.000 1.096 411 F CA 1.402 59.401 58.000 -0.002 0.000 1.275 411 F CB -0.449 38.533 39.000 -0.030 0.000 1.008 411 F HN 0.073 nan 8.300 nan 0.000 0.480 412 I N -0.804 119.853 120.570 0.145 0.000 2.315 412 I HA -0.280 3.884 4.170 -0.009 0.000 0.248 412 I C 2.133 178.328 176.117 0.130 0.000 1.117 412 I CA 1.408 62.777 61.300 0.114 0.000 1.404 412 I CB -0.381 37.556 38.000 -0.106 0.000 1.071 412 I HN 0.096 nan 8.210 nan 0.000 0.419 413 T N 0.929 115.511 114.554 0.046 0.000 2.652 413 T HA -0.215 4.129 4.350 -0.009 0.000 0.267 413 T C 1.512 176.250 174.700 0.063 0.000 1.039 413 T CA 1.922 64.040 62.100 0.030 0.000 1.153 413 T CB -0.417 68.450 68.868 -0.001 0.000 0.863 413 T HN 0.425 nan 8.240 nan 0.000 0.428 414 D N 0.271 120.701 120.400 0.049 0.000 2.104 414 D HA -0.068 4.566 4.640 -0.009 0.000 0.194 414 D C 1.802 178.198 176.300 0.159 0.000 0.994 414 D CA 0.826 54.853 54.000 0.046 0.000 0.830 414 D CB -0.524 40.241 40.800 -0.059 0.000 0.959 414 D HN 0.355 nan 8.370 nan 0.000 0.452 415 F N 1.282 121.265 119.950 0.055 0.000 2.065 415 F HA -0.240 4.281 4.527 -0.010 0.000 0.298 415 F C 2.332 178.272 175.800 0.233 0.000 1.112 415 F CA 1.280 59.372 58.000 0.154 0.000 1.212 415 F CB -0.101 38.990 39.000 0.152 0.000 0.975 415 F HN -0.105 nan 8.300 nan 0.000 0.476 416 L N -0.324 121.023 121.223 0.207 0.000 2.056 416 L HA -0.219 4.115 4.340 -0.009 0.000 0.207 416 L C 1.959 178.845 176.870 0.027 0.000 1.078 416 L CA 1.217 56.109 54.840 0.087 0.000 0.749 416 L CB -0.778 41.342 42.059 0.102 0.000 0.901 416 L HN 0.086 nan 8.230 nan 0.000 0.433 417 D N -0.086 120.337 120.400 0.039 0.000 2.218 417 D HA -0.131 4.504 4.640 -0.009 0.000 0.204 417 D C 1.449 177.741 176.300 -0.013 0.000 0.976 417 D CA 0.895 54.900 54.000 0.009 0.000 0.853 417 D CB -0.241 40.567 40.800 0.012 0.000 0.939 417 D HN 0.251 nan 8.370 nan 0.000 0.481 418 N N -0.011 118.694 118.700 0.008 0.000 2.370 418 N HA 0.091 4.826 4.740 -0.009 0.000 0.198 418 N C 0.997 176.354 175.510 -0.254 0.000 1.156 418 N CA 0.562 53.587 53.050 -0.040 0.000 0.839 418 N CB 0.726 39.305 38.487 0.154 0.000 0.989 418 N HN 0.154 nan 8.380 nan 0.000 0.468 419 G N 0.504 109.190 108.800 -0.190 0.000 2.198 419 G HA2 -0.330 3.625 3.960 -0.009 0.000 0.260 419 G HA3 -0.330 3.625 3.960 -0.009 0.000 0.260 419 G C 0.407 175.132 174.900 -0.293 0.000 1.025 419 G CA 0.182 45.148 45.100 -0.223 0.000 0.769 419 G HN 0.426 nan 8.290 nan 0.000 0.507 420 Y N -0.301 119.819 120.300 -0.300 0.000 2.523 420 Y HA 0.334 4.879 4.550 -0.009 0.000 0.279 420 Y C 2.410 178.109 175.900 -0.336 0.000 1.139 420 Y CA 0.963 58.775 58.100 -0.481 0.000 1.296 420 Y CB 0.688 38.375 38.460 -1.288 0.000 1.045 420 Y HN 0.335 nan 8.280 nan 0.000 0.538 421 G N -0.975 107.789 108.800 -0.059 0.000 4.098 421 G HA2 0.002 3.957 3.960 -0.009 0.000 0.300 421 G HA3 0.002 3.957 3.960 -0.009 0.000 0.300 421 G C 0.920 175.833 174.900 0.021 0.000 1.187 421 G CA -0.179 44.952 45.100 0.050 0.000 0.964 421 G HN 0.504 nan 8.290 nan 0.000 0.559 422 H N -1.160 117.889 119.070 -0.035 0.000 2.489 422 H HA -0.125 4.426 4.556 -0.008 0.000 0.293 422 H C 1.971 177.298 175.328 -0.002 0.000 1.066 422 H CA 1.224 57.252 56.048 -0.034 0.000 1.305 422 H CB -0.966 28.752 29.762 -0.075 0.000 1.386 422 H HN 0.410 nan 8.280 nan 0.000 0.551 423 c N 0.116 118.405 118.600 -0.517 0.000 2.613 423 c HA 0.417 4.982 4.570 -0.009 0.000 0.273 423 c C 1.677 175.723 174.090 -0.074 0.000 1.304 423 c CA -0.667 55.473 56.329 -0.316 0.000 1.702 423 c CB -1.634 40.657 42.510 -0.366 0.000 1.792 423 c HN 0.428 nan 8.230 nan 0.000 0.588 424 L N -0.091 121.132 121.223 0.001 0.000 2.857 424 L HA 0.307 4.642 4.340 -0.009 0.000 0.249 424 L C 1.832 178.795 176.870 0.155 0.000 1.172 424 L CA 0.038 54.941 54.840 0.105 0.000 0.980 424 L CB -0.054 42.090 42.059 0.140 0.000 1.299 424 L HN 0.313 nan 8.230 nan 0.000 0.535 425 L N -0.295 120.999 121.223 0.119 0.000 2.209 425 L HA 0.025 4.360 4.340 -0.009 0.000 0.207 425 L C 0.830 177.822 176.870 0.203 0.000 1.094 425 L CA 0.329 55.258 54.840 0.148 0.000 0.790 425 L CB -0.155 41.955 42.059 0.086 0.000 0.932 425 L HN 0.392 nan 8.230 nan 0.000 0.447 426 D N 1.212 121.686 120.400 0.124 0.000 2.350 426 D HA 0.043 4.678 4.640 -0.009 0.000 0.249 426 D C -0.250 176.036 176.300 -0.023 0.000 1.119 426 D CA -0.275 53.752 54.000 0.044 0.000 0.886 426 D CB 1.596 42.390 40.800 -0.010 0.000 1.195 426 D HN -0.046 nan 8.370 nan 0.000 0.437 427 K N 1.717 121.978 120.400 -0.232 0.000 2.237 427 K HA 0.213 4.527 4.320 -0.009 0.000 0.270 427 K C -2.089 174.311 176.600 -0.334 0.000 1.015 427 K CA -1.459 54.452 56.287 -0.626 0.000 0.949 427 K CB 0.622 32.745 32.500 -0.628 0.000 0.976 427 K HN 0.382 nan 8.250 nan 0.000 0.472 428 P HA 0.010 nan 4.420 nan 0.000 0.271 428 P C -0.200 177.027 177.300 -0.121 0.000 1.216 428 P CA 0.068 63.084 63.100 -0.140 0.000 0.771 428 P CB 1.333 32.978 31.700 -0.091 0.000 0.864 429 E N 3.438 123.598 120.200 -0.067 0.000 2.023 429 E HA -0.073 4.272 4.350 -0.009 0.000 0.196 429 E C 0.276 176.847 176.600 -0.048 0.000 1.003 429 E CA 1.606 57.975 56.400 -0.051 0.000 0.809 429 E CB -0.258 29.427 29.700 -0.025 0.000 0.755 429 E HN 0.592 nan 8.360 nan 0.000 0.449 430 A N 0.778 123.571 122.820 -0.044 0.000 2.684 430 A HA 0.405 4.719 4.320 -0.009 0.000 0.289 430 A C -2.645 174.887 177.584 -0.087 0.000 1.139 430 A CA -1.217 50.788 52.037 -0.053 0.000 0.793 430 A CB 0.672 19.656 19.000 -0.027 0.000 1.334 430 A HN 0.125 nan 8.150 nan 0.000 0.408 431 P HA 0.500 nan 4.420 nan 0.000 0.278 431 P C -0.304 176.816 177.300 -0.301 0.000 1.238 431 P CA -0.382 62.630 63.100 -0.148 0.000 0.794 431 P CB 0.864 32.500 31.700 -0.107 0.000 0.955 432 L N 2.848 123.948 121.223 -0.206 0.000 2.483 432 L HA 0.049 4.383 4.340 -0.009 0.000 0.275 432 L C 1.212 177.913 176.870 -0.280 0.000 1.220 432 L CA 0.529 55.235 54.840 -0.223 0.000 0.833 432 L CB -0.319 41.698 42.059 -0.070 0.000 1.102 432 L HN 0.354 nan 8.230 nan 0.000 0.490 433 H N 4.298 123.377 119.070 0.016 0.000 2.652 433 H HA 0.312 4.861 4.556 -0.012 0.000 0.298 433 H C -0.461 174.874 175.328 0.012 0.000 1.076 433 H CA -0.484 55.573 56.048 0.015 0.000 1.360 433 H CB 0.422 30.189 29.762 0.009 0.000 1.421 433 H HN 0.363 nan 8.280 nan 0.000 0.464 434 L N 5.655 126.940 121.223 0.103 0.000 2.350 434 L HA 0.277 4.611 4.340 -0.009 0.000 0.275 434 L C -1.549 175.356 176.870 0.059 0.000 1.099 434 L CA -1.936 52.943 54.840 0.065 0.000 0.808 434 L CB 0.509 42.600 42.059 0.055 0.000 1.149 434 L HN 0.401 nan 8.230 nan 0.000 0.442 435 P HA 0.072 nan 4.420 nan 0.000 0.272 435 P C 0.196 177.488 177.300 -0.012 0.000 1.240 435 P CA -0.355 62.750 63.100 0.008 0.000 0.791 435 P CB 1.435 33.134 31.700 -0.001 0.000 0.978 436 V N -1.219 118.667 119.914 -0.045 0.000 3.605 436 V HA 0.018 4.133 4.120 -0.009 0.000 0.284 436 V C 1.403 177.377 176.094 -0.200 0.000 1.386 436 V CA 0.679 62.924 62.300 -0.092 0.000 1.053 436 V CB -0.533 31.246 31.823 -0.074 0.000 0.857 436 V HN 0.736 nan 8.190 nan 0.000 0.436 437 T N -1.005 113.454 114.554 -0.159 0.000 2.748 437 T HA 0.325 4.670 4.350 -0.009 0.000 0.304 437 T C -0.278 174.284 174.700 -0.229 0.000 1.041 437 T CA -0.123 61.857 62.100 -0.200 0.000 1.033 437 T CB 0.386 69.220 68.868 -0.057 0.000 0.995 437 T HN 0.020 nan 8.240 nan 0.000 0.536 438 F N 1.611 121.591 119.950 0.050 0.000 2.399 438 F HA 0.363 4.888 4.527 -0.004 0.000 0.342 438 F C -1.278 174.567 175.800 0.075 0.000 1.106 438 F CA -2.237 55.805 58.000 0.069 0.000 1.196 438 F CB 0.564 39.608 39.000 0.073 0.000 1.163 438 F HN 0.393 nan 8.300 nan 0.000 0.547 439 P HA -0.080 nan 4.420 nan 0.000 0.217 439 P C 1.656 179.106 177.300 0.250 0.000 1.150 439 P CA 1.417 64.659 63.100 0.236 0.000 0.832 439 P CB 0.084 31.896 31.700 0.186 0.000 0.787 440 G N -0.430 108.512 108.800 0.236 0.000 2.498 440 G HA2 -0.212 3.742 3.960 -0.009 0.000 0.219 440 G HA3 -0.212 3.742 3.960 -0.009 0.000 0.219 440 G C 1.544 176.532 174.900 0.147 0.000 1.119 440 G CA 0.593 45.802 45.100 0.181 0.000 0.766 440 G HN 0.286 nan 8.290 nan 0.000 0.552 441 K N -0.354 120.149 120.400 0.171 0.000 2.276 441 K HA 0.063 4.377 4.320 -0.009 0.000 0.198 441 K C 1.813 178.428 176.600 0.025 0.000 1.052 441 K CA 0.364 56.718 56.287 0.111 0.000 0.984 441 K CB 0.193 32.791 32.500 0.163 0.000 0.836 441 K HN -0.004 nan 8.250 nan 0.000 0.490 442 D N -0.087 120.317 120.400 0.008 0.000 2.104 442 D HA -0.126 4.508 4.640 -0.009 0.000 0.194 442 D C -0.182 175.826 176.300 -0.488 0.000 0.994 442 D CA 1.464 55.331 54.000 -0.223 0.000 0.830 442 D CB 0.137 40.849 40.800 -0.146 0.000 0.959 442 D HN 0.101 nan 8.370 nan 0.000 0.452 443 Y N 0.212 120.548 120.300 0.060 0.000 2.373 443 Y HA 0.227 4.781 4.550 0.007 0.000 0.336 443 Y C 0.019 175.931 175.900 0.020 0.000 0.979 443 Y CA -1.600 56.529 58.100 0.049 0.000 1.080 443 Y CB 1.432 39.937 38.460 0.074 0.000 1.190 443 Y HN -0.207 nan 8.280 nan 0.000 0.446 444 D N 1.048 121.517 120.400 0.115 0.000 2.433 444 D HA 0.325 4.960 4.640 -0.009 0.000 0.255 444 D C 1.269 177.537 176.300 -0.054 0.000 1.226 444 D CA -0.067 53.942 54.000 0.014 0.000 1.015 444 D CB 0.581 41.368 40.800 -0.020 0.000 1.091 444 D HN 0.562 nan 8.370 nan 0.000 0.527 445 A N 0.212 122.895 122.820 -0.228 0.000 1.884 445 A HA -0.283 4.031 4.320 -0.009 0.000 0.219 445 A C 1.767 179.247 177.584 -0.173 0.000 1.197 445 A CA 2.242 54.024 52.037 -0.424 0.000 0.637 445 A CB -0.987 17.405 19.000 -1.012 0.000 0.827 445 A HN 0.649 nan 8.150 nan 0.000 0.450 446 D N -0.696 119.651 120.400 -0.089 0.000 2.106 446 D HA -0.157 4.478 4.640 -0.009 0.000 0.191 446 D C 2.213 178.536 176.300 0.039 0.000 0.997 446 D CA 1.237 55.244 54.000 0.012 0.000 0.834 446 D CB -0.345 40.466 40.800 0.017 0.000 0.956 446 D HN 0.283 nan 8.370 nan 0.000 0.448 447 R N 0.661 121.197 120.500 0.060 0.000 2.091 447 R HA -0.103 4.232 4.340 -0.009 0.000 0.238 447 R C 2.333 178.679 176.300 0.078 0.000 1.136 447 R CA 0.895 57.064 56.100 0.115 0.000 0.959 447 R CB -0.746 29.713 30.300 0.265 0.000 0.856 447 R HN 0.477 nan 8.270 nan 0.000 0.437 448 Q N -0.397 119.436 119.800 0.056 0.000 2.181 448 Q HA -0.142 4.192 4.340 -0.009 0.000 0.205 448 Q C 2.310 178.330 176.000 0.033 0.000 0.980 448 Q CA 1.458 57.271 55.803 0.017 0.000 0.862 448 Q CB -0.169 28.562 28.738 -0.012 0.000 0.905 448 Q HN 0.334 nan 8.270 nan 0.000 0.429 449 c N 0.369 119.012 118.600 0.071 0.000 2.457 449 c HA -0.087 4.478 4.570 -0.009 0.000 0.278 449 c C 2.503 176.700 174.090 0.178 0.000 1.309 449 c CA 0.447 56.879 56.329 0.172 0.000 1.735 449 c CB -0.622 41.983 42.510 0.158 0.000 1.992 449 c HN 0.538 nan 8.230 nan 0.000 0.493 450 Q N 0.391 120.251 119.800 0.101 0.000 2.135 450 Q HA -0.154 4.180 4.340 -0.009 0.000 0.204 450 Q C 2.031 178.086 176.000 0.092 0.000 0.981 450 Q CA 1.328 57.174 55.803 0.070 0.000 0.856 450 Q CB -0.236 28.508 28.738 0.010 0.000 0.902 450 Q HN 0.671 nan 8.270 nan 0.000 0.425 451 L N -0.250 121.005 121.223 0.053 0.000 2.291 451 L HA -0.123 4.212 4.340 -0.009 0.000 0.214 451 L C 2.063 178.898 176.870 -0.059 0.000 1.120 451 L CA 0.892 55.758 54.840 0.045 0.000 0.799 451 L CB -0.225 41.820 42.059 -0.022 0.000 0.925 451 L HN 0.231 nan 8.230 nan 0.000 0.446 452 T N -1.213 113.257 114.554 -0.141 0.000 2.904 452 T HA 0.038 4.383 4.350 -0.009 0.000 0.243 452 T C 1.174 175.580 174.700 -0.489 0.000 1.024 452 T CA 0.887 62.713 62.100 -0.457 0.000 1.158 452 T CB -0.156 68.250 68.868 -0.769 0.000 0.867 452 T HN 0.094 nan 8.240 nan 0.000 0.429 453 F N 1.353 121.314 119.950 0.018 0.000 2.695 453 F HA 0.509 5.031 4.527 -0.009 0.000 0.303 453 F C 1.473 177.309 175.800 0.060 0.000 1.091 453 F CA 0.007 58.019 58.000 0.020 0.000 1.300 453 F CB 0.254 39.250 39.000 -0.008 0.000 1.071 453 F HN 0.411 nan 8.300 nan 0.000 0.578 454 G N 0.966 109.902 108.800 0.226 0.000 2.541 454 G HA2 -0.117 3.837 3.960 -0.009 0.000 0.686 454 G HA3 -0.117 3.837 3.960 -0.009 0.000 0.686 454 G C -2.339 172.573 174.900 0.020 0.000 1.286 454 G CA -0.630 44.549 45.100 0.132 0.000 0.894 454 G HN -0.131 nan 8.290 nan 0.000 0.575 455 P HA 0.082 nan 4.420 nan 0.000 0.225 455 P C 0.704 177.986 177.300 -0.030 0.000 1.156 455 P CA 1.288 64.323 63.100 -0.107 0.000 0.787 455 P CB 0.171 31.767 31.700 -0.173 0.000 0.802 456 D N -0.535 119.866 120.400 0.001 0.000 2.349 456 D HA 0.035 4.670 4.640 -0.009 0.000 0.224 456 D C 0.407 176.758 176.300 0.084 0.000 1.029 456 D CA 0.551 54.571 54.000 0.033 0.000 0.879 456 D CB 0.109 40.922 40.800 0.021 0.000 0.906 456 D HN 0.095 nan 8.370 nan 0.000 0.528 457 S N 0.067 115.816 115.700 0.082 0.000 2.525 457 S HA 0.493 4.958 4.470 -0.009 0.000 0.278 457 S C 0.047 174.689 174.600 0.069 0.000 1.234 457 S CA -0.508 57.744 58.200 0.087 0.000 1.058 457 S CB 1.269 64.557 63.200 0.148 0.000 0.983 457 S HN -0.068 nan 8.310 nan 0.000 0.495 458 R N 1.267 121.795 120.500 0.046 0.000 2.930 458 R HA 0.404 4.738 4.340 -0.009 0.000 0.257 458 R C -0.613 175.720 176.300 0.054 0.000 1.107 458 R CA -0.777 55.355 56.100 0.053 0.000 0.999 458 R CB 0.593 30.919 30.300 0.044 0.000 1.209 458 R HN 0.784 nan 8.270 nan 0.000 0.486 459 H N 0.935 119.986 119.070 -0.032 0.000 2.767 459 H HA 0.168 4.720 4.556 -0.007 0.000 0.316 459 H C -0.768 174.550 175.328 -0.016 0.000 1.059 459 H CA -0.097 55.919 56.048 -0.053 0.000 1.461 459 H CB 0.623 30.309 29.762 -0.128 0.000 1.475 459 H HN 0.438 nan 8.280 nan 0.000 0.531 460 c N 8.470 126.776 118.600 -0.491 0.000 2.514 460 c HA 0.202 4.767 4.570 -0.009 0.000 0.392 460 c C -1.478 172.252 174.090 -0.600 0.000 1.294 460 c CA -1.089 55.013 56.329 -0.378 0.000 1.957 460 c CB 0.174 42.606 42.510 -0.130 0.000 2.541 460 c HN 0.777 nan 8.230 nan 0.000 0.569 467 c N -0.150 117.462 118.600 -1.647 0.000 5.884 467 c HA -0.221 4.343 4.570 -0.009 0.000 0.321 467 c C 2.306 175.997 174.090 -0.665 0.000 2.373 467 c CA 1.926 57.456 56.329 -1.331 0.000 2.134 467 c CB -2.007 40.136 42.510 -0.611 0.000 3.172 467 c HN 0.991 nan 8.230 nan 0.000 0.307 468 A N 0.174 122.756 122.820 -0.396 0.000 1.877 468 A HA 0.427 4.742 4.320 -0.009 0.000 0.216 468 A C 0.938 178.530 177.584 0.014 0.000 1.186 468 A CA 2.461 54.395 52.037 -0.171 0.000 0.620 468 A CB -0.299 18.645 19.000 -0.095 0.000 0.822 468 A HN 2.182 nan 8.150 nan 0.000 0.443 469 A N -1.486 121.471 122.820 0.228 0.000 2.437 469 A HA 0.569 4.883 4.320 -0.009 0.000 0.293 469 A C -0.969 177.022 177.584 0.678 0.000 1.038 469 A CA -0.546 51.742 52.037 0.419 0.000 0.708 469 A CB 0.726 19.984 19.000 0.430 0.000 1.251 469 A HN 0.650 nan 8.150 nan 0.000 0.409 470 L N 2.271 123.813 121.223 0.532 0.000 2.369 470 L HA 0.554 4.889 4.340 -0.009 0.000 0.279 470 L C -1.145 175.819 176.870 0.157 0.000 1.108 470 L CA 0.300 55.369 54.840 0.382 0.000 0.852 470 L CB -0.208 41.943 42.059 0.154 0.000 1.169 470 L HN 0.634 nan 8.230 nan 0.000 0.452 471 W N 5.054 126.424 121.300 0.116 0.000 2.478 471 W HA 0.580 5.235 4.660 -0.009 0.000 0.318 471 W C -0.530 175.892 176.519 -0.162 0.000 1.062 471 W CA -0.226 57.089 57.345 -0.049 0.000 1.210 471 W CB 1.558 30.977 29.460 -0.069 0.000 1.325 471 W HN 0.477 nan 8.180 nan 0.000 0.496 472 c N 1.924 120.486 118.600 -0.065 0.000 2.779 472 c HA 0.713 5.277 4.570 -0.009 0.000 0.314 472 c C 0.572 174.519 174.090 -0.238 0.000 1.231 472 c CA -0.887 55.349 56.329 -0.155 0.000 1.652 472 c CB 1.147 43.558 42.510 -0.165 0.000 2.198 472 c HN 0.684 nan 8.230 nan 0.000 0.483 473 S N 0.907 116.505 115.700 -0.171 0.000 2.645 473 S HA 0.895 5.359 4.470 -0.009 0.000 0.266 473 S C -0.100 174.366 174.600 -0.223 0.000 1.258 473 S CA 0.104 58.191 58.200 -0.187 0.000 0.990 473 S CB 1.353 64.467 63.200 -0.143 0.000 0.967 473 S HN 1.622 nan 8.310 nan 0.000 0.556 474 G N -0.323 108.309 108.800 -0.279 0.000 2.495 474 G HA2 0.570 4.525 3.960 -0.009 0.000 0.294 474 G HA3 0.570 4.525 3.960 -0.009 0.000 0.294 474 G C -1.966 172.706 174.900 -0.379 0.000 1.397 474 G CA -0.847 44.133 45.100 -0.201 0.000 0.790 474 G HN 0.820 nan 8.290 nan 0.000 0.486 481 M N 0.112 119.580 119.600 -0.220 0.000 2.721 481 M HA 0.863 5.338 4.480 -0.009 0.000 0.271 481 M C -0.894 175.330 176.300 -0.127 0.000 1.259 481 M CA -0.419 54.803 55.300 -0.131 0.000 0.835 481 M CB 1.017 33.563 32.600 -0.090 0.000 1.689 481 M HN 0.671 nan 8.290 nan 0.000 0.470 482 c N 0.766 119.340 118.600 -0.044 0.000 2.399 482 c HA 0.940 5.504 4.570 -0.009 0.000 0.348 482 c C -0.783 173.373 174.090 0.109 0.000 1.183 482 c CA -0.129 56.226 56.329 0.044 0.000 2.023 482 c CB 1.661 44.247 42.510 0.126 0.000 2.361 482 c HN 0.908 nan 8.230 nan 0.000 0.521 483 Q N 0.896 120.701 119.800 0.008 0.000 2.443 483 Q HA 0.498 4.833 4.340 -0.009 0.000 0.258 483 Q C -1.533 174.013 176.000 -0.757 0.000 0.967 483 Q CA -0.030 55.536 55.803 -0.395 0.000 0.951 483 Q CB 2.100 30.509 28.738 -0.549 0.000 1.459 483 Q HN 0.782 nan 8.270 nan 0.000 0.415 484 T N 1.525 115.544 114.554 -0.892 0.000 2.883 484 T HA 0.440 4.784 4.350 -0.009 0.000 0.301 484 T C -0.669 173.777 174.700 -0.424 0.000 1.158 484 T CA -0.393 61.195 62.100 -0.853 0.000 1.007 484 T CB 1.851 69.646 68.868 -1.788 0.000 1.186 484 T HN 0.643 nan 8.240 nan 0.000 0.499 485 K N 0.613 120.906 120.400 -0.178 0.000 2.387 485 K HA 0.249 4.564 4.320 -0.009 0.000 0.203 485 K C 0.298 176.871 176.600 -0.045 0.000 1.030 485 K CA 0.217 56.455 56.287 -0.082 0.000 1.099 485 K CB -0.138 32.342 32.500 -0.033 0.000 0.863 485 K HN 0.884 nan 8.250 nan 0.000 0.529 486 H N -1.664 117.361 119.070 -0.076 0.000 3.631 486 H HA -0.194 4.357 4.556 -0.009 0.000 0.202 486 H C -0.374 175.061 175.328 0.179 0.000 1.029 486 H CA 0.992 57.055 56.048 0.026 0.000 1.208 486 H CB -1.765 28.004 29.762 0.011 0.000 1.124 486 H HN 0.354 nan 8.280 nan 0.000 0.329 487 S N 1.541 117.373 115.700 0.221 0.000 2.564 487 S HA 0.355 4.819 4.470 -0.009 0.000 0.278 487 S C -2.037 172.759 174.600 0.326 0.000 1.333 487 S CA -1.024 57.342 58.200 0.278 0.000 1.048 487 S CB 1.867 65.161 63.200 0.156 0.000 0.900 487 S HN 0.162 nan 8.310 nan 0.000 0.505 488 P HA 0.227 nan 4.420 nan 0.000 0.276 488 P C -0.695 176.856 177.300 0.418 0.000 1.252 488 P CA -0.725 62.561 63.100 0.311 0.000 0.802 488 P CB 0.304 32.097 31.700 0.155 0.000 1.035 489 W N 0.618 121.982 121.300 0.106 0.000 2.314 489 W HA 0.264 4.918 4.660 -0.009 0.000 0.339 489 W C 0.907 177.483 176.519 0.095 0.000 1.293 489 W CA -0.181 57.220 57.345 0.094 0.000 1.288 489 W CB -1.224 28.278 29.460 0.070 0.000 1.186 489 W HN 0.379 nan 8.180 nan 0.000 0.566 490 A N 3.681 126.670 122.820 0.283 0.000 2.561 490 A HA 0.006 4.320 4.320 -0.009 0.000 0.234 490 A C 0.341 178.061 177.584 0.226 0.000 1.055 490 A CA -0.304 51.867 52.037 0.222 0.000 0.756 490 A CB -0.077 19.022 19.000 0.164 0.000 0.986 490 A HN 0.555 nan 8.150 nan 0.000 0.505 491 D N 1.026 121.556 120.400 0.217 0.000 2.533 491 D HA 0.333 4.967 4.640 -0.009 0.000 0.236 491 D C 1.353 177.688 176.300 0.059 0.000 1.137 491 D CA 2.086 56.168 54.000 0.137 0.000 0.867 491 D CB 0.589 41.508 40.800 0.198 0.000 1.170 491 D HN 1.153 nan 8.370 nan 0.000 0.474 492 G N 1.989 110.693 108.800 -0.161 0.000 2.175 492 G HA2 -0.270 3.685 3.960 -0.009 0.000 0.244 492 G HA3 -0.270 3.685 3.960 -0.009 0.000 0.244 492 G C 0.503 175.381 174.900 -0.037 0.000 0.982 492 G CA 0.238 45.158 45.100 -0.300 0.000 0.641 492 G HN 0.575 nan 8.290 nan 0.000 0.527 493 T N 3.498 118.099 114.554 0.078 0.000 2.853 493 T HA 0.445 4.789 4.350 -0.009 0.000 0.298 493 T C -2.081 172.706 174.700 0.145 0.000 0.978 493 T CA -0.292 61.894 62.100 0.144 0.000 1.152 493 T CB 1.385 70.414 68.868 0.267 0.000 0.914 493 T HN 0.136 nan 8.240 nan 0.000 0.539 494 P HA 0.110 nan 4.420 nan 0.000 0.264 494 P C 0.497 177.898 177.300 0.168 0.000 1.193 494 P CA -0.299 62.848 63.100 0.079 0.000 0.763 494 P CB 0.161 31.889 31.700 0.046 0.000 0.810 495 c N 1.797 120.453 118.600 0.094 0.000 3.657 495 c HA 0.748 5.312 4.570 -0.009 0.000 0.291 495 c C 0.647 174.743 174.090 0.011 0.000 1.572 495 c CA 0.074 56.453 56.329 0.083 0.000 1.818 495 c CB -0.245 42.220 42.510 -0.076 0.000 2.903 495 c HN 0.588 nan 8.230 nan 0.000 0.632 496 G N 0.600 109.395 108.800 -0.008 0.000 2.548 496 G HA2 0.562 4.516 3.960 -0.009 0.000 0.301 496 G HA3 0.562 4.516 3.960 -0.009 0.000 0.301 496 G C -2.564 172.311 174.900 -0.041 0.000 1.349 496 G CA -0.355 44.724 45.100 -0.035 0.000 0.792 496 G HN -0.132 nan 8.290 nan 0.000 0.481 497 P HA 0.085 nan 4.420 nan 0.000 0.213 497 P C 1.299 178.561 177.300 -0.062 0.000 1.170 497 P CA 2.294 65.368 63.100 -0.043 0.000 0.898 497 P CB 0.259 31.936 31.700 -0.038 0.000 0.787 498 A N -1.630 121.121 122.820 -0.115 0.000 2.630 498 A HA 0.264 4.578 4.320 -0.009 0.000 0.290 498 A C 0.242 177.705 177.584 -0.202 0.000 1.267 498 A CA -0.077 51.882 52.037 -0.130 0.000 0.950 498 A CB -0.478 18.453 19.000 -0.116 0.000 1.144 498 A HN 0.174 nan 8.150 nan 0.000 0.527 499 Q N -0.755 118.937 119.800 -0.180 0.000 2.387 499 Q HA 0.819 5.153 4.340 -0.009 0.000 0.273 499 Q C -0.527 175.412 176.000 -0.101 0.000 1.089 499 Q CA -0.225 55.468 55.803 -0.184 0.000 0.824 499 Q CB 2.356 30.972 28.738 -0.203 0.000 1.367 499 Q HN 0.496 nan 8.270 nan 0.000 0.443 500 A N 0.328 123.087 122.820 -0.101 0.000 2.587 500 A HA 0.645 4.960 4.320 -0.009 0.000 0.293 500 A C -1.184 176.342 177.584 -0.097 0.000 1.087 500 A CA -0.678 51.306 52.037 -0.088 0.000 0.692 500 A CB 0.979 19.894 19.000 -0.142 0.000 1.291 500 A HN 0.823 nan 8.150 nan 0.000 0.407 501 c N 1.916 120.481 118.600 -0.059 0.000 2.585 501 c HA 0.661 5.226 4.570 -0.009 0.000 0.406 501 c C -0.018 174.027 174.090 -0.076 0.000 1.312 501 c CA -0.190 56.103 56.329 -0.061 0.000 1.924 501 c CB -0.650 41.878 42.510 0.029 0.000 2.578 501 c HN 0.668 nan 8.230 nan 0.000 0.580 502 M N 2.663 122.222 119.600 -0.069 0.000 2.165 502 M HA 0.335 4.809 4.480 -0.009 0.000 0.283 502 M C 0.602 176.886 176.300 -0.027 0.000 0.978 502 M CA -0.021 55.255 55.300 -0.040 0.000 0.948 502 M CB 0.912 33.484 32.600 -0.048 0.000 1.599 502 M HN 1.044 nan 8.290 nan 0.000 0.450 503 G N 2.022 110.821 108.800 -0.002 0.000 2.323 503 G HA2 -0.090 3.865 3.960 -0.009 0.000 0.292 503 G HA3 -0.090 3.865 3.960 -0.009 0.000 0.292 503 G C 0.877 175.733 174.900 -0.074 0.000 1.040 503 G CA 0.936 46.018 45.100 -0.030 0.000 0.942 503 G HN 1.651 nan 8.290 nan 0.000 0.506 504 G N -1.798 106.957 108.800 -0.076 0.000 2.148 504 G HA2 -0.238 3.716 3.960 -0.009 0.000 0.254 504 G HA3 -0.238 3.716 3.960 -0.009 0.000 0.254 504 G C 0.308 175.102 174.900 -0.178 0.000 0.981 504 G CA 1.107 46.116 45.100 -0.152 0.000 0.670 504 G HN 1.241 nan 8.290 nan 0.000 0.528 505 R N -1.215 119.200 120.500 -0.142 0.000 2.686 505 R HA 0.571 4.906 4.340 -0.009 0.000 0.286 505 R C -0.391 175.828 176.300 -0.135 0.000 0.969 505 R CA -0.540 55.478 56.100 -0.137 0.000 0.898 505 R CB 1.751 31.996 30.300 -0.091 0.000 1.183 505 R HN 0.255 nan 8.270 nan 0.000 0.456 506 c N 5.329 123.842 118.600 -0.146 0.000 2.416 506 c HA 0.424 4.989 4.570 -0.009 0.000 0.355 506 c C -0.003 174.056 174.090 -0.052 0.000 1.211 506 c CA -0.279 55.975 56.329 -0.125 0.000 1.699 506 c CB -1.531 40.890 42.510 -0.149 0.000 2.310 506 c HN 0.584 nan 8.230 nan 0.000 0.539 507 L N 4.804 126.006 121.223 -0.035 0.000 2.298 507 L HA 0.566 4.901 4.340 -0.009 0.000 0.268 507 L C 0.061 176.968 176.870 0.061 0.000 1.010 507 L CA -0.975 53.891 54.840 0.043 0.000 0.812 507 L CB 0.848 42.917 42.059 0.017 0.000 1.331 507 L HN 0.541 nan 8.230 nan 0.000 0.450 508 H N 0.000 119.048 119.070 -0.037 0.000 2.539 508 H HA 0.000 4.551 4.556 -0.009 0.000 0.296 508 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 508 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 508 H HN 0.000 nan 8.280 nan 0.000 0.496