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 2om9_1_D DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTXXXXXKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPXXXXXKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.599 176.600 -0.002 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 207 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 208 S N 0.388 116.085 115.700 -0.005 0.000 2.359 208 S HA -0.206 4.265 4.470 0.000 0.000 0.223 208 S C 2.048 176.648 174.600 -0.001 0.000 1.039 208 S CA 2.554 60.750 58.200 -0.006 0.000 1.042 208 S CB -0.627 62.568 63.200 -0.008 0.000 0.915 208 S HN 0.542 nan 8.310 nan 0.000 0.439 209 A N 1.391 124.211 122.820 0.001 0.000 1.978 209 A HA -0.131 4.189 4.320 0.000 0.000 0.220 209 A C 1.873 179.464 177.584 0.010 0.000 1.170 209 A CA 1.919 53.959 52.037 0.006 0.000 0.636 209 A CB -0.833 18.170 19.000 0.005 0.000 0.810 209 A HN 0.660 nan 8.150 nan 0.000 0.448 210 D N 0.139 120.544 120.400 0.008 0.000 2.144 210 D HA -0.091 4.549 4.640 0.000 0.000 0.200 210 D C 1.894 178.203 176.300 0.016 0.000 0.978 210 D CA 1.052 55.057 54.000 0.009 0.000 0.833 210 D CB -0.323 40.479 40.800 0.004 0.000 0.961 210 D HN 0.492 nan 8.370 nan 0.000 0.470 211 L N 0.453 121.684 121.223 0.013 0.000 2.201 211 L HA -0.070 4.270 4.340 0.000 0.000 0.212 211 L C 2.442 179.329 176.870 0.028 0.000 1.105 211 L CA 0.636 55.488 54.840 0.019 0.000 0.775 211 L CB -0.159 41.903 42.059 0.006 0.000 0.913 211 L HN -0.140 nan 8.230 nan 0.000 0.440 212 R N 0.332 120.845 120.500 0.022 0.000 2.090 212 R HA 0.025 4.365 4.340 0.000 0.000 0.228 212 R C 2.301 178.629 176.300 0.047 0.000 1.110 212 R CA 1.325 57.441 56.100 0.026 0.000 0.973 212 R CB -0.908 29.400 30.300 0.014 0.000 0.869 212 R HN 0.319 nan 8.270 nan 0.000 0.440 213 A N 0.901 123.750 122.820 0.049 0.000 1.929 213 A HA -0.080 4.240 4.320 0.000 0.000 0.216 213 A C 2.127 179.773 177.584 0.102 0.000 1.176 213 A CA 0.795 52.873 52.037 0.068 0.000 0.628 213 A CB -0.460 18.568 19.000 0.046 0.000 0.816 213 A HN 0.201 nan 8.150 nan 0.000 0.444 214 L N -0.038 121.232 121.223 0.079 0.000 2.079 214 L HA -0.102 4.239 4.340 0.000 0.000 0.210 214 L C 2.596 179.562 176.870 0.160 0.000 1.081 214 L CA 2.176 57.078 54.840 0.104 0.000 0.752 214 L CB -0.721 41.377 42.059 0.065 0.000 0.896 214 L HN 0.341 nan 8.230 nan 0.000 0.433 215 A N -0.672 122.222 122.820 0.124 0.000 1.898 215 A HA -0.246 4.074 4.320 0.000 0.000 0.216 215 A C 2.454 180.140 177.584 0.170 0.000 1.181 215 A CA 1.848 53.962 52.037 0.129 0.000 0.620 215 A CB -0.592 18.452 19.000 0.073 0.000 0.819 215 A HN 0.494 nan 8.150 nan 0.000 0.442 216 K N -1.128 119.368 120.400 0.158 0.000 2.057 216 K HA -0.252 4.068 4.320 0.000 0.000 0.207 216 K C 1.997 178.741 176.600 0.239 0.000 1.049 216 K CA 1.815 58.220 56.287 0.197 0.000 0.931 216 K CB -0.339 32.249 32.500 0.147 0.000 0.714 216 K HN 0.693 nan 8.250 nan 0.000 0.440 217 H N 0.496 119.648 119.070 0.136 0.000 2.290 217 H HA -0.102 4.454 4.556 0.000 0.000 0.298 217 H C 1.833 177.260 175.328 0.165 0.000 1.087 217 H CA 2.248 58.368 56.048 0.120 0.000 1.291 217 H CB -0.176 29.633 29.762 0.079 0.000 1.369 217 H HN 0.144 nan 8.280 nan 0.000 0.492 218 L N -0.862 120.496 121.223 0.225 0.000 2.046 218 L HA -0.191 4.149 4.340 0.000 0.000 0.208 218 L C 2.342 179.420 176.870 0.347 0.000 1.077 218 L CA 1.537 56.542 54.840 0.274 0.000 0.747 218 L CB -0.656 41.599 42.059 0.326 0.000 0.896 218 L HN 0.351 nan 8.230 nan 0.000 0.432 219 Y N 1.150 121.538 120.300 0.147 0.000 2.089 219 Y HA -0.282 4.268 4.550 0.000 0.000 0.282 219 Y C 2.370 178.371 175.900 0.169 0.000 1.139 219 Y CA 1.703 59.869 58.100 0.110 0.000 1.123 219 Y CB -0.378 38.102 38.460 0.034 0.000 0.980 219 Y HN 0.169 nan 8.280 nan 0.000 0.493 220 D N -0.404 120.013 120.400 0.030 0.000 2.127 220 D HA -0.264 4.376 4.640 0.000 0.000 0.190 220 D C 2.495 178.742 176.300 -0.088 0.000 1.000 220 D CA 2.106 56.053 54.000 -0.088 0.000 0.839 220 D CB -0.831 39.965 40.800 -0.007 0.000 0.955 220 D HN 0.431 nan 8.370 nan 0.000 0.446 221 S N -0.640 115.021 115.700 -0.064 0.000 2.419 221 S HA -0.243 4.227 4.470 0.000 0.000 0.235 221 S C 2.103 176.801 174.600 0.165 0.000 1.019 221 S CA 0.992 59.188 58.200 -0.006 0.000 0.982 221 S CB -0.496 62.637 63.200 -0.111 0.000 0.789 221 S HN 0.407 nan 8.310 nan 0.000 0.490 222 Y N 1.513 121.873 120.300 0.100 0.000 2.373 222 Y HA 0.156 4.706 4.550 0.000 0.000 0.293 222 Y C 1.820 177.728 175.900 0.013 0.000 1.129 222 Y CA 0.890 59.029 58.100 0.065 0.000 1.226 222 Y CB -0.215 38.253 38.460 0.014 0.000 1.000 222 Y HN 0.247 nan 8.280 nan 0.000 0.549 223 I N 0.556 121.140 120.570 0.024 0.000 2.353 223 I HA -0.222 3.948 4.170 0.000 0.000 0.248 223 I C 2.131 178.178 176.117 -0.117 0.000 1.119 223 I CA 1.274 62.517 61.300 -0.095 0.000 1.417 223 I CB -0.952 36.917 38.000 -0.218 0.000 1.078 223 I HN 0.260 nan 8.210 nan 0.000 0.421 224 K N 0.585 120.913 120.400 -0.119 0.000 2.057 224 K HA -0.074 4.246 4.320 0.000 0.000 0.206 224 K C 2.280 178.748 176.600 -0.220 0.000 1.050 224 K CA 1.361 57.568 56.287 -0.133 0.000 0.935 224 K CB -0.011 32.426 32.500 -0.104 0.000 0.715 224 K HN 0.188 nan 8.250 nan 0.000 0.439 225 S N 0.317 115.800 115.700 -0.362 0.000 2.387 225 S HA -0.008 4.463 4.470 0.000 0.000 0.226 225 S C 0.330 174.438 174.600 -0.819 0.000 1.026 225 S CA 0.862 58.641 58.200 -0.702 0.000 0.972 225 S CB -0.002 62.530 63.200 -1.113 0.000 0.814 225 S HN 0.097 nan 8.310 nan 0.000 0.477 226 F N 0.993 120.747 119.950 -0.327 0.000 2.382 226 F HA 0.417 4.944 4.527 0.000 0.000 0.361 226 F C -1.992 173.666 175.800 -0.238 0.000 1.109 226 F CA -2.434 55.363 58.000 -0.339 0.000 1.031 226 F CB 1.049 39.706 39.000 -0.571 0.000 1.234 226 F HN -0.096 nan 8.300 nan 0.000 0.445 227 P HA -0.144 nan 4.420 nan 0.000 0.214 227 P C 0.211 177.520 177.300 0.015 0.000 1.162 227 P CA 0.855 63.949 63.100 -0.010 0.000 0.879 227 P CB 0.355 32.049 31.700 -0.010 0.000 0.786 228 L N 1.389 122.628 121.223 0.027 0.000 2.342 228 L HA 0.197 4.537 4.340 0.000 0.000 0.285 228 L C 0.493 177.382 176.870 0.031 0.000 1.095 228 L CA -0.195 54.667 54.840 0.036 0.000 0.843 228 L CB -0.713 41.373 42.059 0.045 0.000 1.201 228 L HN 0.013 nan 8.230 nan 0.000 0.445 229 T N 0.483 115.070 114.554 0.055 0.000 2.849 229 T HA 0.189 4.539 4.350 0.000 0.000 0.284 229 T C 1.165 175.933 174.700 0.114 0.000 1.004 229 T CA -0.301 61.862 62.100 0.105 0.000 1.021 229 T CB 0.907 69.872 68.868 0.161 0.000 1.013 229 T HN 0.637 nan 8.240 nan 0.000 0.527 230 K N 0.734 121.226 120.400 0.154 0.000 2.057 230 K HA -0.081 4.239 4.320 0.000 0.000 0.207 230 K C 2.447 179.111 176.600 0.107 0.000 1.049 230 K CA 1.324 57.687 56.287 0.128 0.000 0.931 230 K CB -0.895 31.689 32.500 0.139 0.000 0.714 230 K HN 0.734 nan 8.250 nan 0.000 0.440 231 A N 1.676 124.566 122.820 0.116 0.000 1.883 231 A HA -0.208 4.112 4.320 0.000 0.000 0.217 231 A C 2.120 179.751 177.584 0.078 0.000 1.186 231 A CA 1.671 53.763 52.037 0.091 0.000 0.624 231 A CB -0.537 18.523 19.000 0.101 0.000 0.822 231 A HN 0.226 nan 8.150 nan 0.000 0.444 232 K N -0.468 119.981 120.400 0.082 0.000 2.002 232 K HA -0.094 4.226 4.320 0.000 0.000 0.209 232 K C 2.340 178.982 176.600 0.069 0.000 1.048 232 K CA 1.325 57.653 56.287 0.069 0.000 0.930 232 K CB -0.580 31.960 32.500 0.067 0.000 0.714 232 K HN 0.395 nan 8.250 nan 0.000 0.438 233 A N 1.223 124.090 122.820 0.078 0.000 1.927 233 A HA -0.233 4.087 4.320 0.000 0.000 0.220 233 A C 2.199 179.832 177.584 0.082 0.000 1.185 233 A CA 2.001 54.090 52.037 0.086 0.000 0.639 233 A CB -0.415 18.641 19.000 0.093 0.000 0.820 233 A HN 0.221 nan 8.150 nan 0.000 0.451 234 R N -0.721 119.823 120.500 0.074 0.000 2.119 234 R HA 0.183 4.523 4.340 0.000 0.000 0.222 234 R C 2.320 178.647 176.300 0.046 0.000 1.088 234 R CA 1.267 57.404 56.100 0.063 0.000 0.984 234 R CB -0.710 29.625 30.300 0.059 0.000 0.884 234 R HN 0.469 nan 8.270 nan 0.000 0.447 235 A N 0.533 123.380 122.820 0.045 0.000 1.883 235 A HA -0.165 4.155 4.320 0.000 0.000 0.217 235 A C 2.138 179.738 177.584 0.027 0.000 1.186 235 A CA 1.584 53.641 52.037 0.033 0.000 0.624 235 A CB -0.634 18.387 19.000 0.036 0.000 0.822 235 A HN 0.286 nan 8.150 nan 0.000 0.444 236 I N -0.511 120.081 120.570 0.037 0.000 2.179 236 I HA -0.252 3.918 4.170 0.000 0.000 0.242 236 I C 2.163 178.284 176.117 0.006 0.000 1.088 236 I CA 1.176 62.494 61.300 0.030 0.000 1.357 236 I CB -0.292 37.741 38.000 0.055 0.000 1.051 236 I HN 0.262 nan 8.210 nan 0.000 0.409 237 L N 0.281 121.514 121.223 0.018 0.000 2.456 237 L HA -0.080 4.260 4.340 0.000 0.000 0.224 237 L C 1.253 178.094 176.870 -0.049 0.000 1.148 237 L CA 0.583 55.413 54.840 -0.016 0.000 0.825 237 L CB -0.837 41.252 42.059 0.050 0.000 0.937 237 L HN 0.445 nan 8.230 nan 0.000 0.450 245 S N 1.714 117.430 115.700 0.027 0.000 2.580 245 S HA 0.456 4.926 4.470 0.000 0.000 0.274 245 S C -1.646 172.991 174.600 0.063 0.000 1.329 245 S CA -0.826 57.389 58.200 0.026 0.000 1.036 245 S CB 0.035 63.234 63.200 -0.001 0.000 0.919 245 S HN 0.598 nan 8.310 nan 0.000 0.515 246 P HA 0.140 nan 4.420 nan 0.000 0.269 246 P C -0.707 176.708 177.300 0.192 0.000 1.215 246 P CA -0.415 62.771 63.100 0.142 0.000 0.780 246 P CB 0.194 31.991 31.700 0.161 0.000 0.898 247 F N 2.575 122.578 119.950 0.089 0.000 2.472 247 F HA 0.152 4.679 4.527 0.000 0.000 0.364 247 F C -0.147 175.748 175.800 0.159 0.000 1.090 247 F CA -0.505 57.550 58.000 0.092 0.000 1.188 247 F CB 0.398 39.432 39.000 0.057 0.000 1.105 247 F HN -0.022 nan 8.300 nan 0.000 0.536 248 V N 8.671 128.292 119.914 -0.488 0.000 2.427 248 V HA 0.140 4.260 4.120 0.000 0.000 0.268 248 V C 0.401 176.228 176.094 -0.445 0.000 1.046 248 V CA -0.334 61.818 62.300 -0.246 0.000 0.970 248 V CB 0.514 32.281 31.823 -0.094 0.000 1.001 248 V HN 0.531 nan 8.190 nan 0.000 0.476 249 I N 6.908 127.352 120.570 -0.209 0.000 2.304 249 I HA 0.251 4.421 4.170 0.000 0.000 0.291 249 I C 0.418 176.386 176.117 -0.249 0.000 1.018 249 I CA -0.106 61.023 61.300 -0.285 0.000 1.260 249 I CB 0.587 38.462 38.000 -0.208 0.000 1.390 249 I HN 0.843 nan 8.210 nan 0.000 0.475 250 Y N 3.480 123.503 120.300 -0.462 0.000 2.540 250 Y HA 0.401 4.951 4.550 0.000 0.000 0.257 250 Y C -0.369 175.376 175.900 -0.259 0.000 1.090 250 Y CA -0.838 57.092 58.100 -0.283 0.000 1.242 250 Y CB 0.003 38.401 38.460 -0.103 0.000 1.325 250 Y HN 0.536 nan 8.280 nan 0.000 0.544 251 D N -2.063 117.779 120.400 -0.929 0.000 2.946 251 D HA 0.192 4.832 4.640 0.000 0.000 0.337 251 D C 0.859 176.902 176.300 -0.427 0.000 1.332 251 D CA -0.654 53.057 54.000 -0.481 0.000 0.935 251 D CB 0.193 40.739 40.800 -0.424 0.000 1.440 251 D HN -0.172 nan 8.370 nan 0.000 0.540 252 M N 0.330 119.878 119.600 -0.086 0.000 2.086 252 M HA -0.042 4.438 4.480 0.000 0.000 0.261 252 M C 1.386 177.646 176.300 -0.066 0.000 1.067 252 M CA 1.892 57.190 55.300 -0.003 0.000 1.116 252 M CB -1.795 30.840 32.600 0.058 0.000 1.348 252 M HN 0.559 nan 8.290 nan 0.000 0.407 253 N N -0.190 118.448 118.700 -0.104 0.000 2.084 253 N HA -0.119 4.622 4.740 0.000 0.000 0.190 253 N C 1.660 177.152 175.510 -0.030 0.000 1.030 253 N CA 1.629 54.648 53.050 -0.053 0.000 0.849 253 N CB -0.437 38.026 38.487 -0.040 0.000 1.012 253 N HN 0.199 nan 8.380 nan 0.000 0.423 254 S N 1.381 116.993 115.700 -0.147 0.000 2.369 254 S HA -0.196 4.274 4.470 0.000 0.000 0.225 254 S C 1.949 176.599 174.600 0.083 0.000 1.043 254 S CA 1.229 59.393 58.200 -0.060 0.000 1.074 254 S CB -0.666 62.276 63.200 -0.430 0.000 0.962 254 S HN 0.281 nan 8.310 nan 0.000 0.433 255 L N 1.621 122.792 121.223 -0.087 0.000 2.013 255 L HA -0.126 4.214 4.340 0.000 0.000 0.212 255 L C 2.233 179.180 176.870 0.128 0.000 1.073 255 L CA 1.846 56.703 54.840 0.027 0.000 0.753 255 L CB -0.586 41.481 42.059 0.013 0.000 0.890 255 L HN 0.236 nan 8.230 nan 0.000 0.432 256 M N -1.401 118.251 119.600 0.087 0.000 2.086 256 M HA -0.217 4.263 4.480 0.000 0.000 0.261 256 M C 2.401 178.742 176.300 0.067 0.000 1.067 256 M CA 1.880 57.229 55.300 0.081 0.000 1.116 256 M CB -1.057 31.573 32.600 0.050 0.000 1.348 256 M HN 0.361 nan 8.290 nan 0.000 0.407 257 M N -0.063 119.579 119.600 0.069 0.000 2.202 257 M HA -0.135 4.345 4.480 0.000 0.000 0.262 257 M C 2.245 178.486 176.300 -0.099 0.000 1.063 257 M CA 1.676 56.968 55.300 -0.013 0.000 1.097 257 M CB -1.072 31.544 32.600 0.027 0.000 1.382 257 M HN 0.451 nan 8.290 nan 0.000 0.413 258 G N -0.225 108.633 108.800 0.098 0.000 2.450 258 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 258 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 258 G C 1.453 176.263 174.900 -0.150 0.000 1.130 258 G CA 0.635 45.795 45.100 0.099 0.000 0.760 258 G HN 0.417 nan 8.290 nan 0.000 0.557 259 E N 0.733 120.924 120.200 -0.014 0.000 2.204 259 E HA -0.111 4.239 4.350 0.000 0.000 0.195 259 E C 1.601 178.033 176.600 -0.278 0.000 0.990 259 E CA 1.081 57.422 56.400 -0.099 0.000 0.821 259 E CB -0.038 29.743 29.700 0.135 0.000 0.750 259 E HN 0.435 nan 8.360 nan 0.000 0.477 260 D N -0.489 119.778 120.400 -0.223 0.000 2.262 260 D HA -0.040 4.600 4.640 0.000 0.000 0.212 260 D C 1.854 177.985 176.300 -0.281 0.000 0.964 260 D CA 0.321 54.192 54.000 -0.215 0.000 0.875 260 D CB 0.216 40.922 40.800 -0.157 0.000 0.996 260 D HN 0.040 nan 8.370 nan 0.000 0.497 261 K N 0.884 121.059 120.400 -0.376 0.000 2.005 261 K HA 0.099 4.419 4.320 0.000 0.000 0.206 261 K C 1.292 177.685 176.600 -0.346 0.000 1.044 261 K CA 0.266 56.294 56.287 -0.432 0.000 0.942 261 K CB 0.004 32.009 32.500 -0.826 0.000 0.727 261 K HN 0.161 nan 8.250 nan 0.000 0.439 262 I N 2.244 122.588 120.570 -0.376 0.000 2.529 262 I HA 0.037 4.207 4.170 0.000 0.000 0.284 262 I C 0.556 176.346 176.117 -0.546 0.000 1.082 262 I CA -0.195 60.897 61.300 -0.348 0.000 1.406 262 I CB 0.623 38.459 38.000 -0.274 0.000 1.405 262 I HN -0.054 nan 8.210 nan 0.000 0.548 263 K N 7.665 127.875 120.400 -0.318 0.000 2.266 263 K HA 0.333 4.653 4.320 0.000 0.000 0.274 263 K C -1.287 175.247 176.600 -0.109 0.000 1.090 263 K CA -0.472 55.663 56.287 -0.253 0.000 0.925 263 K CB 0.304 32.733 32.500 -0.119 0.000 1.225 263 K HN 0.409 nan 8.250 nan 0.000 0.458 264 F N 1.464 121.416 119.950 0.003 0.000 2.538 264 F HA 0.476 5.003 4.527 0.000 0.000 0.325 264 F C 0.844 176.644 175.800 -0.001 0.000 1.066 264 F CA -1.991 56.019 58.000 0.016 0.000 0.946 264 F CB 0.914 39.942 39.000 0.046 0.000 1.199 264 F HN 0.260 nan 8.300 nan 0.000 0.473 265 K N -0.750 119.796 120.400 0.244 0.000 2.280 265 K HA -0.183 4.137 4.320 0.000 0.000 0.202 265 K C -0.153 176.480 176.600 0.055 0.000 1.047 265 K CA 1.346 57.699 56.287 0.109 0.000 0.942 265 K CB -0.360 32.184 32.500 0.073 0.000 0.739 265 K HN 0.748 nan 8.250 nan 0.000 0.457 266 H N -0.256 118.767 119.070 -0.078 0.000 2.504 266 H HA 0.324 4.880 4.556 0.000 0.000 0.322 266 H C -1.290 173.962 175.328 -0.127 0.000 1.055 266 H CA -0.785 55.121 56.048 -0.237 0.000 1.231 266 H CB 0.417 29.967 29.762 -0.353 0.000 1.417 266 H HN -0.150 nan 8.280 nan 0.000 0.472 267 I N 4.831 125.032 120.570 -0.616 0.000 2.330 267 I HA 0.157 4.327 4.170 0.000 0.000 0.289 267 I C 0.177 175.879 176.117 -0.692 0.000 1.001 267 I CA -0.517 60.492 61.300 -0.485 0.000 1.193 267 I CB 1.611 39.499 38.000 -0.187 0.000 1.345 267 I HN 0.709 nan 8.210 nan 0.000 0.461 268 T N 4.930 119.156 114.554 -0.547 0.000 2.867 268 T HA 0.372 4.723 4.350 0.000 0.000 0.297 268 T C -1.795 172.849 174.700 -0.093 0.000 0.989 268 T CA -1.075 60.878 62.100 -0.245 0.000 1.159 268 T CB -0.267 68.570 68.868 -0.051 0.000 0.928 268 T HN 0.314 nan 8.240 nan 0.000 0.538 276 E N 1.675 121.865 120.200 -0.017 0.000 2.398 276 E HA 0.052 4.402 4.350 0.000 0.000 0.263 276 E C 1.336 177.906 176.600 -0.049 0.000 1.046 276 E CA -0.488 55.896 56.400 -0.026 0.000 0.908 276 E CB 0.597 30.278 29.700 -0.032 0.000 0.963 276 E HN 0.368 nan 8.360 nan 0.000 0.431 277 V N 0.984 120.886 119.914 -0.020 0.000 2.250 277 V HA -0.418 3.702 4.120 0.000 0.000 0.253 277 V C 2.269 178.321 176.094 -0.070 0.000 1.065 277 V CA 2.361 64.660 62.300 -0.001 0.000 1.039 277 V CB -1.546 30.309 31.823 0.054 0.000 0.647 277 V HN 0.878 nan 8.190 nan 0.000 0.446 278 A N 1.400 124.124 122.820 -0.160 0.000 1.881 278 A HA -0.216 4.104 4.320 0.000 0.000 0.219 278 A C 2.258 179.528 177.584 -0.523 0.000 1.215 278 A CA 2.894 54.716 52.037 -0.358 0.000 0.648 278 A CB -0.793 17.925 19.000 -0.470 0.000 0.832 278 A HN 0.607 nan 8.150 nan 0.000 0.455 279 I N -0.442 119.831 120.570 -0.495 0.000 2.127 279 I HA -0.268 3.903 4.170 0.000 0.000 0.241 279 I C 2.580 178.667 176.117 -0.049 0.000 1.075 279 I CA 1.951 63.068 61.300 -0.304 0.000 1.334 279 I CB -1.544 36.366 38.000 -0.151 0.000 1.040 279 I HN 0.398 nan 8.210 nan 0.000 0.405 280 R N 0.628 121.114 120.500 -0.024 0.000 2.120 280 R HA -0.051 4.289 4.340 0.000 0.000 0.234 280 R C 2.330 178.665 176.300 0.057 0.000 1.123 280 R CA 1.109 57.237 56.100 0.047 0.000 0.975 280 R CB -0.285 30.047 30.300 0.053 0.000 0.866 280 R HN 0.380 nan 8.270 nan 0.000 0.446 281 I N 0.061 120.654 120.570 0.038 0.000 2.439 281 I HA -0.226 3.944 4.170 0.000 0.000 0.251 281 I C 2.106 178.251 176.117 0.046 0.000 1.139 281 I CA 1.068 62.403 61.300 0.058 0.000 1.438 281 I CB -0.134 37.918 38.000 0.086 0.000 1.085 281 I HN 0.075 nan 8.210 nan 0.000 0.427 282 F N 1.480 121.354 119.950 -0.126 0.000 2.293 282 F HA -0.144 4.383 4.527 0.000 0.000 0.297 282 F C 2.553 178.298 175.800 -0.092 0.000 1.089 282 F CA 1.169 59.096 58.000 -0.122 0.000 1.377 282 F CB 0.017 38.906 39.000 -0.185 0.000 1.051 282 F HN 0.000 nan 8.300 nan 0.000 0.511 283 Q N 0.116 119.863 119.800 -0.089 0.000 2.089 283 Q HA 0.037 4.377 4.340 0.000 0.000 0.195 283 Q C 2.527 178.424 176.000 -0.172 0.000 0.963 283 Q CA 1.213 56.922 55.803 -0.156 0.000 0.834 283 Q CB -1.205 27.564 28.738 0.051 0.000 0.906 283 Q HN 0.513 nan 8.270 nan 0.000 0.452 284 G N 1.626 110.425 108.800 -0.002 0.000 2.450 284 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 284 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 284 G C 1.772 176.653 174.900 -0.030 0.000 1.130 284 G CA 1.248 46.397 45.100 0.080 0.000 0.760 284 G HN 0.557 nan 8.290 nan 0.000 0.557 285 C N -0.746 118.477 119.300 -0.128 0.000 2.539 285 C HA 0.252 4.712 4.460 0.000 0.000 0.268 285 C C 2.405 177.259 174.990 -0.227 0.000 1.395 285 C CA 0.327 59.262 59.018 -0.138 0.000 1.757 285 C CB -0.724 26.943 27.740 -0.121 0.000 1.851 285 C HN 0.471 nan 8.230 nan 0.000 0.545 286 Q N -0.116 119.447 119.800 -0.395 0.000 2.224 286 Q HA -0.020 4.320 4.340 0.000 0.000 0.203 286 Q C 1.674 177.333 176.000 -0.568 0.000 0.970 286 Q CA 1.477 56.963 55.803 -0.529 0.000 0.865 286 Q CB -0.219 28.116 28.738 -0.670 0.000 0.922 286 Q HN 0.841 nan 8.270 nan 0.000 0.445 287 F N 0.014 119.776 119.950 -0.313 0.000 2.259 287 F HA -0.123 4.404 4.527 0.000 0.000 0.298 287 F C 2.433 178.101 175.800 -0.219 0.000 1.088 287 F CA 0.791 58.619 58.000 -0.285 0.000 1.358 287 F CB 0.029 38.854 39.000 -0.292 0.000 1.040 287 F HN -0.021 nan 8.300 nan 0.000 0.505 288 R N 0.396 120.877 120.500 -0.032 0.000 2.148 288 R HA -0.061 4.279 4.340 0.000 0.000 0.227 288 R C 1.918 178.151 176.300 -0.113 0.000 1.103 288 R CA 1.572 57.643 56.100 -0.049 0.000 0.983 288 R CB -0.857 29.424 30.300 -0.031 0.000 0.874 288 R HN 0.028 nan 8.270 nan 0.000 0.451 289 S N -0.656 114.934 115.700 -0.183 0.000 2.371 289 S HA -0.033 4.437 4.470 0.000 0.000 0.224 289 S C 1.776 176.218 174.600 -0.263 0.000 1.029 289 S CA 1.163 59.227 58.200 -0.227 0.000 0.978 289 S CB -0.125 62.929 63.200 -0.243 0.000 0.833 289 S HN 0.163 nan 8.310 nan 0.000 0.466 290 V N 1.679 121.402 119.914 -0.319 0.000 2.407 290 V HA -0.187 3.933 4.120 0.000 0.000 0.248 290 V C 2.365 178.346 176.094 -0.187 0.000 1.055 290 V CA 1.735 63.836 62.300 -0.331 0.000 1.049 290 V CB -0.568 30.957 31.823 -0.497 0.000 0.662 290 V HN 0.472 nan 8.190 nan 0.000 0.455 291 E N 0.023 120.145 120.200 -0.130 0.000 2.038 291 E HA -0.236 4.114 4.350 0.000 0.000 0.195 291 E C 2.305 178.848 176.600 -0.094 0.000 1.000 291 E CA 1.456 57.807 56.400 -0.081 0.000 0.803 291 E CB -0.299 29.374 29.700 -0.045 0.000 0.750 291 E HN 0.578 nan 8.360 nan 0.000 0.448 292 A N 0.296 123.052 122.820 -0.105 0.000 1.972 292 A HA -0.133 4.187 4.320 0.000 0.000 0.219 292 A C 2.341 179.856 177.584 -0.115 0.000 1.169 292 A CA 1.131 53.115 52.037 -0.089 0.000 0.635 292 A CB -0.450 18.483 19.000 -0.111 0.000 0.810 292 A HN 0.201 nan 8.150 nan 0.000 0.446 293 V N -0.181 119.632 119.914 -0.167 0.000 2.594 293 V HA -0.254 3.866 4.120 0.000 0.000 0.253 293 V C 2.590 178.612 176.094 -0.120 0.000 1.069 293 V CA 2.007 64.204 62.300 -0.171 0.000 1.082 293 V CB -0.629 31.071 31.823 -0.205 0.000 0.680 293 V HN 0.606 nan 8.190 nan 0.000 0.469 294 Q N -0.429 119.305 119.800 -0.111 0.000 2.061 294 Q HA -0.148 4.192 4.340 0.000 0.000 0.195 294 Q C 2.327 178.253 176.000 -0.124 0.000 0.967 294 Q CA 1.286 57.029 55.803 -0.099 0.000 0.829 294 Q CB -0.065 28.621 28.738 -0.087 0.000 0.900 294 Q HN 0.695 nan 8.270 nan 0.000 0.450 295 E N 0.707 120.819 120.200 -0.147 0.000 2.068 295 E HA -0.255 4.095 4.350 0.000 0.000 0.207 295 E C 2.000 178.443 176.600 -0.262 0.000 1.032 295 E CA 1.577 57.818 56.400 -0.265 0.000 0.839 295 E CB -0.344 29.235 29.700 -0.203 0.000 0.758 295 E HN 0.330 nan 8.360 nan 0.000 0.457 296 I N 0.885 121.425 120.570 -0.049 0.000 2.264 296 I HA -0.275 3.895 4.170 0.000 0.000 0.248 296 I C 2.477 178.580 176.117 -0.023 0.000 1.111 296 I CA 1.183 62.521 61.300 0.064 0.000 1.382 296 I CB -0.361 37.667 38.000 0.046 0.000 1.060 296 I HN 0.143 nan 8.210 nan 0.000 0.418 297 T N -0.043 114.464 114.554 -0.078 0.000 2.701 297 T HA -0.148 4.202 4.350 0.000 0.000 0.263 297 T C 1.822 176.454 174.700 -0.114 0.000 1.040 297 T CA 1.143 63.188 62.100 -0.092 0.000 1.147 297 T CB -0.185 68.647 68.868 -0.060 0.000 0.865 297 T HN 0.250 nan 8.240 nan 0.000 0.426 298 E N 0.590 120.717 120.200 -0.121 0.000 2.114 298 E HA -0.160 4.190 4.350 0.000 0.000 0.199 298 E C 1.838 178.365 176.600 -0.122 0.000 1.008 298 E CA 1.313 57.635 56.400 -0.130 0.000 0.810 298 E CB -0.611 28.983 29.700 -0.177 0.000 0.739 298 E HN 0.602 nan 8.360 nan 0.000 0.456 299 Y N 0.890 121.026 120.300 -0.273 0.000 2.145 299 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 299 Y C 2.298 178.089 175.900 -0.181 0.000 1.145 299 Y CA 1.467 59.448 58.100 -0.198 0.000 1.148 299 Y CB -0.655 37.753 38.460 -0.087 0.000 0.981 299 Y HN 0.020 nan 8.280 nan 0.000 0.507 300 A N 0.500 123.106 122.820 -0.358 0.000 1.908 300 A HA -0.223 4.097 4.320 0.000 0.000 0.218 300 A C 2.229 179.348 177.584 -0.774 0.000 1.181 300 A CA 2.011 53.580 52.037 -0.779 0.000 0.627 300 A CB -0.611 17.804 19.000 -0.976 0.000 0.818 300 A HN 0.501 nan 8.150 nan 0.000 0.445 301 K N 0.353 120.530 120.400 -0.372 0.000 2.211 301 K HA -0.139 4.182 4.320 0.000 0.000 0.204 301 K C 2.086 178.658 176.600 -0.046 0.000 1.047 301 K CA 1.619 57.863 56.287 -0.071 0.000 0.935 301 K CB -0.231 32.261 32.500 -0.012 0.000 0.728 301 K HN 0.696 nan 8.250 nan 0.000 0.452 302 S N 0.428 116.036 115.700 -0.153 0.000 2.524 302 S HA 0.091 4.561 4.470 0.000 0.000 0.216 302 S C 0.858 175.462 174.600 0.007 0.000 0.987 302 S CA -0.333 57.836 58.200 -0.051 0.000 0.909 302 S CB -0.276 62.855 63.200 -0.114 0.000 0.781 302 S HN 0.095 nan 8.310 nan 0.000 0.521 303 I N 3.669 124.132 120.570 -0.179 0.000 2.581 303 I HA 0.197 4.367 4.170 0.000 0.000 0.285 303 I C -2.470 173.676 176.117 0.050 0.000 1.129 303 I CA -2.036 59.215 61.300 -0.081 0.000 1.397 303 I CB 0.167 38.068 38.000 -0.165 0.000 1.399 303 I HN 0.010 nan 8.210 nan 0.000 0.537 304 P HA 0.054 nan 4.420 nan 0.000 0.264 304 P C 0.905 178.228 177.300 0.038 0.000 1.193 304 P CA 0.645 63.741 63.100 -0.006 0.000 0.763 304 P CB 0.822 32.465 31.700 -0.096 0.000 0.810 305 G N 2.747 111.573 108.800 0.043 0.000 2.358 305 G HA2 -0.389 3.571 3.960 0.000 0.000 0.224 305 G HA3 -0.389 3.571 3.960 0.000 0.000 0.224 305 G C 0.948 175.889 174.900 0.068 0.000 1.073 305 G CA 0.246 45.371 45.100 0.042 0.000 0.635 305 G HN 0.487 nan 8.290 nan 0.000 0.509 306 F N 2.504 122.440 119.950 -0.024 0.000 2.043 306 F HA -0.141 4.386 4.527 0.000 0.000 0.297 306 F C 2.716 178.505 175.800 -0.018 0.000 1.118 306 F CA 3.716 61.703 58.000 -0.022 0.000 1.202 306 F CB -0.353 38.627 39.000 -0.033 0.000 0.965 306 F HN 0.589 nan 8.300 nan 0.000 0.482 307 V N -1.562 118.420 119.914 0.112 0.000 3.444 307 V HA -0.065 4.055 4.120 0.000 0.000 0.271 307 V C 0.994 177.046 176.094 -0.071 0.000 1.188 307 V CA 1.739 64.038 62.300 -0.001 0.000 1.168 307 V CB -1.572 30.320 31.823 0.114 0.000 0.810 307 V HN 0.456 nan 8.190 nan 0.000 0.500 308 N N 0.112 118.765 118.700 -0.079 0.000 2.353 308 N HA 0.326 5.066 4.740 0.000 0.000 0.185 308 N C 0.470 175.916 175.510 -0.107 0.000 1.098 308 N CA -0.154 52.853 53.050 -0.071 0.000 0.872 308 N CB 0.123 38.587 38.487 -0.039 0.000 0.970 308 N HN 0.460 nan 8.380 nan 0.000 0.467 309 L N 0.370 121.484 121.223 -0.182 0.000 2.479 309 L HA 0.155 4.495 4.340 0.000 0.000 0.248 309 L C 0.411 177.179 176.870 -0.170 0.000 1.205 309 L CA -0.579 54.148 54.840 -0.187 0.000 0.817 309 L CB 0.237 42.132 42.059 -0.273 0.000 1.162 309 L HN 0.030 nan 8.230 nan 0.000 0.486 310 D N -0.333 119.989 120.400 -0.132 0.000 2.493 310 D HA 0.030 4.670 4.640 0.000 0.000 0.240 310 D C 1.013 177.241 176.300 -0.121 0.000 1.142 310 D CA 0.182 54.121 54.000 -0.100 0.000 0.872 310 D CB 0.780 41.537 40.800 -0.071 0.000 1.173 310 D HN 0.322 nan 8.370 nan 0.000 0.467 311 L N 3.470 124.638 121.223 -0.091 0.000 2.079 311 L HA -0.190 4.151 4.340 0.000 0.000 0.210 311 L C 2.027 178.862 176.870 -0.058 0.000 1.081 311 L CA 0.875 55.667 54.840 -0.080 0.000 0.752 311 L CB -0.405 41.627 42.059 -0.045 0.000 0.896 311 L HN 0.568 nan 8.230 nan 0.000 0.433 312 N N -0.343 118.331 118.700 -0.042 0.000 2.216 312 N HA -0.158 4.583 4.740 0.000 0.000 0.183 312 N C 1.306 176.805 175.510 -0.018 0.000 1.017 312 N CA 1.230 54.269 53.050 -0.018 0.000 0.861 312 N CB -0.171 38.311 38.487 -0.010 0.000 0.986 312 N HN 0.344 nan 8.380 nan 0.000 0.428 313 D N 1.421 121.792 120.400 -0.049 0.000 2.144 313 D HA -0.102 4.538 4.640 0.000 0.000 0.199 313 D C 1.954 178.217 176.300 -0.062 0.000 0.984 313 D CA 0.830 54.799 54.000 -0.053 0.000 0.834 313 D CB -0.147 40.603 40.800 -0.083 0.000 0.955 313 D HN 0.348 nan 8.370 nan 0.000 0.465 314 Q N 0.037 119.749 119.800 -0.146 0.000 2.135 314 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 314 Q C 2.308 178.364 176.000 0.094 0.000 0.981 314 Q CA 0.879 56.588 55.803 -0.157 0.000 0.856 314 Q CB 0.094 28.660 28.738 -0.286 0.000 0.902 314 Q HN 0.192 nan 8.270 nan 0.000 0.425 315 V N 0.397 120.344 119.914 0.055 0.000 2.270 315 V HA -0.246 3.874 4.120 0.000 0.000 0.245 315 V C 2.211 178.369 176.094 0.107 0.000 1.043 315 V CA 2.182 64.527 62.300 0.076 0.000 1.014 315 V CB -0.979 30.870 31.823 0.044 0.000 0.645 315 V HN 0.411 nan 8.190 nan 0.000 0.447 316 T N 0.798 115.420 114.554 0.113 0.000 2.699 316 T HA -0.198 4.152 4.350 0.000 0.000 0.268 316 T C 1.892 176.748 174.700 0.260 0.000 1.036 316 T CA 1.754 63.970 62.100 0.193 0.000 1.147 316 T CB -0.363 68.587 68.868 0.137 0.000 0.862 316 T HN 0.281 nan 8.240 nan 0.000 0.446 317 L N -0.024 121.313 121.223 0.190 0.000 2.056 317 L HA -0.059 4.281 4.340 0.000 0.000 0.207 317 L C 2.435 179.430 176.870 0.208 0.000 1.078 317 L CA 0.750 55.717 54.840 0.211 0.000 0.749 317 L CB -0.534 41.673 42.059 0.248 0.000 0.901 317 L HN 0.219 nan 8.230 nan 0.000 0.433 318 L N -0.012 121.327 121.223 0.195 0.000 2.093 318 L HA -0.175 4.165 4.340 0.000 0.000 0.208 318 L C 2.487 179.390 176.870 0.055 0.000 1.085 318 L CA 1.593 56.498 54.840 0.107 0.000 0.755 318 L CB -0.928 41.192 42.059 0.101 0.000 0.904 318 L HN 0.158 nan 8.230 nan 0.000 0.435 319 K N -1.457 118.985 120.400 0.070 0.000 2.009 319 K HA -0.216 4.104 4.320 0.000 0.000 0.210 319 K C 2.168 178.713 176.600 -0.092 0.000 1.049 319 K CA 1.845 58.111 56.287 -0.035 0.000 0.929 319 K CB -0.214 32.252 32.500 -0.057 0.000 0.714 319 K HN 0.191 nan 8.250 nan 0.000 0.440 320 Y N -0.607 119.716 120.300 0.039 0.000 2.337 320 Y HA 0.019 4.569 4.550 0.000 0.000 0.293 320 Y C 2.306 178.215 175.900 0.015 0.000 1.123 320 Y CA 1.024 59.148 58.100 0.039 0.000 1.201 320 Y CB -0.579 37.902 38.460 0.034 0.000 1.011 320 Y HN 0.183 nan 8.280 nan 0.000 0.545 321 G N 0.439 109.325 108.800 0.144 0.000 2.459 321 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 321 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 321 G C 1.807 176.680 174.900 -0.044 0.000 1.183 321 G CA 2.048 47.176 45.100 0.047 0.000 0.776 321 G HN 0.348 nan 8.290 nan 0.000 0.552 322 V N -1.141 118.716 119.914 -0.095 0.000 2.324 322 V HA -0.262 3.859 4.120 0.000 0.000 0.250 322 V C 2.378 178.239 176.094 -0.389 0.000 1.060 322 V CA 2.664 64.823 62.300 -0.234 0.000 1.042 322 V CB -1.272 30.363 31.823 -0.314 0.000 0.650 322 V HN 0.453 nan 8.190 nan 0.000 0.450 323 H N 0.379 119.256 119.070 -0.321 0.000 2.395 323 H HA 0.040 4.596 4.556 0.000 0.000 0.299 323 H C 2.408 177.291 175.328 -0.742 0.000 1.070 323 H CA 1.637 57.313 56.048 -0.619 0.000 1.356 323 H CB -0.062 29.386 29.762 -0.524 0.000 1.401 323 H HN 0.527 nan 8.280 nan 0.000 0.524 324 E N 0.309 120.353 120.200 -0.261 0.000 2.085 324 E HA -0.178 4.172 4.350 0.000 0.000 0.194 324 E C 1.861 178.339 176.600 -0.203 0.000 0.994 324 E CA 1.425 57.714 56.400 -0.186 0.000 0.801 324 E CB -0.023 29.629 29.700 -0.081 0.000 0.743 324 E HN 0.486 nan 8.360 nan 0.000 0.453 325 I N 0.448 120.899 120.570 -0.198 0.000 2.233 325 I HA -0.225 3.945 4.170 0.000 0.000 0.243 325 I C 2.317 178.319 176.117 -0.192 0.000 1.093 325 I CA 0.689 61.899 61.300 -0.150 0.000 1.380 325 I CB -0.206 37.729 38.000 -0.107 0.000 1.067 325 I HN 0.091 nan 8.210 nan 0.000 0.413 326 I N 0.276 120.668 120.570 -0.296 0.000 2.087 326 I HA -0.371 3.799 4.170 0.000 0.000 0.240 326 I C 2.595 178.628 176.117 -0.140 0.000 1.054 326 I CA 1.887 63.019 61.300 -0.280 0.000 1.311 326 I CB -0.473 37.270 38.000 -0.429 0.000 1.024 326 I HN 0.166 nan 8.210 nan 0.000 0.402 327 Y N 0.774 120.971 120.300 -0.171 0.000 2.224 327 Y HA -0.205 4.345 4.550 0.000 0.000 0.289 327 Y C 2.833 178.600 175.900 -0.221 0.000 1.146 327 Y CA 1.161 59.127 58.100 -0.224 0.000 1.182 327 Y CB -1.852 36.410 38.460 -0.332 0.000 0.983 327 Y HN 0.183 nan 8.280 nan 0.000 0.524 328 T N 0.785 115.294 114.554 -0.075 0.000 2.555 328 T HA -0.252 4.098 4.350 0.000 0.000 0.264 328 T C 2.094 176.790 174.700 -0.007 0.000 1.083 328 T CA 2.046 64.099 62.100 -0.080 0.000 1.179 328 T CB -0.447 68.444 68.868 0.038 0.000 0.863 328 T HN 0.157 nan 8.240 nan 0.000 0.412 329 M N 0.484 120.064 119.600 -0.033 0.000 2.089 329 M HA -0.113 4.367 4.480 0.000 0.000 0.257 329 M C 2.440 178.738 176.300 -0.003 0.000 1.071 329 M CA 1.386 56.655 55.300 -0.051 0.000 1.096 329 M CB -1.511 30.992 32.600 -0.160 0.000 1.330 329 M HN 0.185 nan 8.290 nan 0.000 0.403 330 L N 0.787 122.009 121.223 -0.002 0.000 2.089 330 L HA -0.166 4.175 4.340 0.000 0.000 0.213 330 L C 2.667 179.547 176.870 0.017 0.000 1.079 330 L CA 2.234 57.075 54.840 0.002 0.000 0.758 330 L CB -1.177 40.888 42.059 0.009 0.000 0.891 330 L HN 0.323 nan 8.230 nan 0.000 0.433 331 A N -1.585 121.277 122.820 0.069 0.000 1.917 331 A HA -0.266 4.054 4.320 0.000 0.000 0.219 331 A C 2.353 180.022 177.584 0.141 0.000 1.182 331 A CA 2.229 54.349 52.037 0.138 0.000 0.633 331 A CB -0.980 18.175 19.000 0.257 0.000 0.819 331 A HN 0.558 nan 8.150 nan 0.000 0.448 332 S N -0.658 115.123 115.700 0.136 0.000 2.442 332 S HA -0.067 4.403 4.470 0.000 0.000 0.236 332 S C 1.359 176.025 174.600 0.109 0.000 1.007 332 S CA 1.208 59.484 58.200 0.126 0.000 0.965 332 S CB -0.192 63.077 63.200 0.114 0.000 0.773 332 S HN 0.341 nan 8.310 nan 0.000 0.504 333 L N 0.711 121.987 121.223 0.088 0.000 2.567 333 L HA 0.353 4.693 4.340 0.000 0.000 0.225 333 L C 0.469 177.418 176.870 0.131 0.000 1.119 333 L CA 0.742 55.640 54.840 0.098 0.000 0.871 333 L CB -0.600 41.496 42.059 0.062 0.000 1.036 333 L HN 0.399 nan 8.230 nan 0.000 0.459 334 M N -0.785 118.883 119.600 0.113 0.000 2.321 334 M HA 0.391 4.871 4.480 0.000 0.000 0.315 334 M C -0.333 176.107 176.300 0.235 0.000 1.052 334 M CA -0.451 54.941 55.300 0.154 0.000 0.936 334 M CB 1.701 34.251 32.600 -0.083 0.000 1.639 334 M HN 0.065 nan 8.290 nan 0.000 0.433 335 N N 2.868 121.769 118.700 0.335 0.000 2.593 335 N HA 0.339 5.079 4.740 0.000 0.000 0.304 335 N C 0.249 175.970 175.510 0.352 0.000 1.296 335 N CA -0.907 52.316 53.050 0.290 0.000 0.950 335 N CB 0.908 39.532 38.487 0.228 0.000 1.127 335 N HN 0.859 nan 8.380 nan 0.000 0.587 336 K N -1.042 119.498 120.400 0.234 0.000 2.362 336 K HA -0.058 4.262 4.320 0.000 0.000 0.200 336 K C 0.235 176.888 176.600 0.088 0.000 1.046 336 K CA 1.346 57.733 56.287 0.167 0.000 0.952 336 K CB 0.061 32.618 32.500 0.096 0.000 0.753 336 K HN 0.400 nan 8.250 nan 0.000 0.466 337 D N 0.442 120.951 120.400 0.181 0.000 2.323 337 D HA 0.116 4.756 4.640 0.000 0.000 0.218 337 D C 0.947 177.337 176.300 0.150 0.000 0.973 337 D CA 1.178 55.275 54.000 0.161 0.000 0.890 337 D CB 0.927 41.872 40.800 0.243 0.000 1.011 337 D HN 0.424 nan 8.370 nan 0.000 0.499 338 G N -0.395 108.599 108.800 0.323 0.000 2.500 338 G HA2 0.438 4.398 3.960 0.000 0.000 0.299 338 G HA3 0.438 4.398 3.960 0.000 0.000 0.299 338 G C -1.934 172.983 174.900 0.029 0.000 1.242 338 G CA -0.113 44.931 45.100 -0.093 0.000 0.859 338 G HN 0.072 nan 8.290 nan 0.000 0.481 339 V N -0.295 119.304 119.914 -0.525 0.000 3.048 339 V HA 0.630 4.750 4.120 0.000 0.000 0.303 339 V C -1.164 174.883 176.094 -0.077 0.000 1.214 339 V CA -0.826 61.409 62.300 -0.108 0.000 0.984 339 V CB 1.916 33.687 31.823 -0.087 0.000 1.054 339 V HN 0.763 nan 8.190 nan 0.000 0.430 340 L N 6.356 127.663 121.223 0.140 0.000 2.331 340 L HA 0.564 4.905 4.340 0.000 0.000 0.278 340 L C 0.024 176.973 176.870 0.132 0.000 1.106 340 L CA -0.168 54.795 54.840 0.206 0.000 0.824 340 L CB 1.110 43.294 42.059 0.208 0.000 1.142 340 L HN 0.654 nan 8.230 nan 0.000 0.443 341 I N -1.011 119.655 120.570 0.159 0.000 2.957 341 I HA 0.537 4.708 4.170 0.000 0.000 0.310 341 I C 0.068 176.294 176.117 0.183 0.000 1.063 341 I CA -0.910 60.480 61.300 0.150 0.000 1.033 341 I CB 1.994 40.087 38.000 0.155 0.000 1.230 341 I HN 0.561 nan 8.210 nan 0.000 0.447 342 S N 2.374 118.181 115.700 0.179 0.000 3.477 342 S HA -0.161 4.309 4.470 0.000 0.000 0.426 342 S C 0.354 175.040 174.600 0.143 0.000 0.874 342 S CA 1.149 59.467 58.200 0.197 0.000 1.341 342 S CB -1.560 61.820 63.200 0.300 0.000 0.917 342 S HN 0.970 nan 8.310 nan 0.000 0.607 343 E N -0.721 119.543 120.200 0.107 0.000 2.325 343 E HA -0.291 4.059 4.350 0.000 0.000 0.232 343 E C 1.105 177.762 176.600 0.095 0.000 1.276 343 E CA 0.819 57.270 56.400 0.086 0.000 0.717 343 E CB -1.954 27.787 29.700 0.069 0.000 1.192 343 E HN 1.675 nan 8.360 nan 0.000 0.380 344 G N -0.273 108.598 108.800 0.118 0.000 2.159 344 G HA2 -0.411 3.549 3.960 0.000 0.000 0.256 344 G HA3 -0.411 3.549 3.960 0.000 0.000 0.256 344 G C 0.658 175.639 174.900 0.135 0.000 0.977 344 G CA 0.638 45.816 45.100 0.130 0.000 0.652 344 G HN 0.453 nan 8.290 nan 0.000 0.531 345 Q N -0.357 119.525 119.800 0.138 0.000 2.230 345 Q HA 0.272 4.612 4.340 0.000 0.000 0.202 345 Q C 1.669 177.784 176.000 0.190 0.000 0.963 345 Q CA 1.022 56.907 55.803 0.136 0.000 0.866 345 Q CB 0.183 28.985 28.738 0.108 0.000 0.931 345 Q HN 0.676 nan 8.270 nan 0.000 0.452 346 G N -0.490 108.448 108.800 0.231 0.000 2.714 346 G HA2 0.552 4.512 3.960 0.000 0.000 0.292 346 G HA3 0.552 4.512 3.960 0.000 0.000 0.292 346 G C -1.859 173.229 174.900 0.314 0.000 1.308 346 G CA -0.567 44.702 45.100 0.281 0.000 0.964 346 G HN 0.125 nan 8.290 nan 0.000 0.484 347 F N 0.674 120.690 119.950 0.110 0.000 2.730 347 F HA 0.582 5.110 4.527 0.000 0.000 0.335 347 F C -0.519 175.332 175.800 0.084 0.000 1.212 347 F CA -0.923 57.135 58.000 0.097 0.000 1.016 347 F CB 1.820 40.861 39.000 0.068 0.000 1.290 347 F HN 0.461 nan 8.300 nan 0.000 0.495 348 M N 6.066 125.519 119.600 -0.245 0.000 2.209 348 M HA 0.369 4.849 4.480 0.000 0.000 0.355 348 M C -0.012 176.096 176.300 -0.320 0.000 1.171 348 M CA -0.378 54.840 55.300 -0.137 0.000 1.069 348 M CB 1.362 33.997 32.600 0.057 0.000 1.622 348 M HN 0.764 nan 8.290 nan 0.000 0.459 349 T N 1.088 115.594 114.554 -0.080 0.000 2.899 349 T HA 0.221 4.571 4.350 0.000 0.000 0.295 349 T C 0.837 175.549 174.700 0.020 0.000 1.033 349 T CA -0.549 61.533 62.100 -0.029 0.000 1.084 349 T CB 1.071 70.024 68.868 0.142 0.000 0.979 349 T HN 0.927 nan 8.240 nan 0.000 0.532 350 R N 0.856 121.260 120.500 -0.160 0.000 2.075 350 R HA -0.091 4.249 4.340 0.000 0.000 0.232 350 R C 2.259 178.456 176.300 -0.171 0.000 1.126 350 R CA 1.635 57.465 56.100 -0.451 0.000 0.963 350 R CB -0.403 29.187 30.300 -1.183 0.000 0.858 350 R HN 0.910 nan 8.270 nan 0.000 0.435 351 E N -0.425 119.739 120.200 -0.059 0.000 2.085 351 E HA -0.236 4.114 4.350 0.000 0.000 0.194 351 E C 1.599 178.259 176.600 0.100 0.000 0.994 351 E CA 1.352 57.764 56.400 0.020 0.000 0.801 351 E CB -0.198 29.538 29.700 0.060 0.000 0.743 351 E HN 0.422 nan 8.360 nan 0.000 0.453 352 F N 1.292 121.251 119.950 0.016 0.000 2.075 352 F HA -0.149 4.378 4.527 0.000 0.000 0.297 352 F C 2.027 177.854 175.800 0.045 0.000 1.113 352 F CA 1.354 59.376 58.000 0.036 0.000 1.218 352 F CB -0.479 38.548 39.000 0.044 0.000 0.984 352 F HN -0.022 nan 8.300 nan 0.000 0.472 353 L N 0.247 121.466 121.223 -0.007 0.000 2.079 353 L HA -0.273 4.067 4.340 0.000 0.000 0.210 353 L C 2.587 179.422 176.870 -0.058 0.000 1.081 353 L CA 1.810 56.617 54.840 -0.055 0.000 0.752 353 L CB -0.699 41.458 42.059 0.163 0.000 0.896 353 L HN 0.147 nan 8.230 nan 0.000 0.433 354 K N -0.079 120.299 120.400 -0.036 0.000 2.057 354 K HA -0.173 4.147 4.320 0.000 0.000 0.207 354 K C 2.139 178.705 176.600 -0.057 0.000 1.049 354 K CA 1.548 57.816 56.287 -0.032 0.000 0.931 354 K CB -0.079 32.399 32.500 -0.037 0.000 0.714 354 K HN 0.319 nan 8.250 nan 0.000 0.440 355 S N 0.469 116.115 115.700 -0.090 0.000 2.595 355 S HA -0.001 4.469 4.470 0.000 0.000 0.235 355 S C 0.522 175.044 174.600 -0.131 0.000 0.974 355 S CA -0.062 58.086 58.200 -0.087 0.000 0.942 355 S CB -0.543 62.630 63.200 -0.046 0.000 0.766 355 S HN 0.133 nan 8.310 nan 0.000 0.536 356 L N 2.913 124.041 121.223 -0.158 0.000 2.380 356 L HA 0.329 4.670 4.340 0.000 0.000 0.273 356 L C 0.936 177.808 176.870 0.005 0.000 1.138 356 L CA -0.868 53.908 54.840 -0.107 0.000 0.832 356 L CB 0.500 42.515 42.059 -0.074 0.000 1.124 356 L HN 0.396 nan 8.230 nan 0.000 0.454 357 R N 3.111 123.629 120.500 0.031 0.000 2.678 357 R HA 0.024 4.364 4.340 0.000 0.000 0.264 357 R C -0.573 175.786 176.300 0.098 0.000 0.995 357 R CA -0.008 56.128 56.100 0.060 0.000 1.098 357 R CB 0.230 30.572 30.300 0.070 0.000 0.949 357 R HN 0.414 nan 8.270 nan 0.000 0.422 358 K N 2.736 123.149 120.400 0.021 0.000 2.258 358 K HA 0.077 4.397 4.320 0.000 0.000 0.264 358 K C -1.795 174.750 176.600 -0.091 0.000 1.007 358 K CA -1.509 54.744 56.287 -0.056 0.000 0.941 358 K CB 0.674 33.120 32.500 -0.089 0.000 0.966 358 K HN 0.550 nan 8.250 nan 0.000 0.480 359 P HA 0.048 nan 4.420 nan 0.000 0.249 359 P C 0.302 177.358 177.300 -0.406 0.000 1.229 359 P CA 0.421 63.260 63.100 -0.435 0.000 0.788 359 P CB 0.075 31.421 31.700 -0.590 0.000 1.072 360 F N 0.164 120.131 119.950 0.029 0.000 2.407 360 F HA 0.093 4.620 4.527 0.000 0.000 0.299 360 F C 2.458 178.345 175.800 0.145 0.000 1.097 360 F CA 1.218 59.346 58.000 0.212 0.000 1.422 360 F CB -1.390 37.674 39.000 0.106 0.000 1.067 360 F HN -0.004 nan 8.300 nan 0.000 0.539 361 G N -0.786 108.103 108.800 0.147 0.000 2.509 361 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 361 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 361 G C 1.120 176.035 174.900 0.026 0.000 1.124 361 G CA 0.719 45.855 45.100 0.059 0.000 0.776 361 G HN 0.209 nan 8.290 nan 0.000 0.547 362 D N -0.683 119.680 120.400 -0.061 0.000 2.349 362 D HA 0.126 4.766 4.640 0.000 0.000 0.214 362 D C 1.365 177.571 176.300 -0.157 0.000 1.063 362 D CA -0.224 53.685 54.000 -0.152 0.000 0.847 362 D CB 0.104 40.728 40.800 -0.292 0.000 0.933 362 D HN 0.263 nan 8.370 nan 0.000 0.513 363 F N 0.290 120.253 119.950 0.021 0.000 2.234 363 F HA 0.009 4.537 4.527 0.000 0.000 0.296 363 F C 2.221 178.077 175.800 0.093 0.000 1.089 363 F CA 0.759 58.797 58.000 0.064 0.000 1.343 363 F CB 0.096 39.189 39.000 0.154 0.000 1.040 363 F HN -0.087 nan 8.300 nan 0.000 0.498 364 M N -0.931 118.852 119.600 0.305 0.000 2.466 364 M HA -0.003 4.477 4.480 0.000 0.000 0.265 364 M C 1.980 178.468 176.300 0.313 0.000 1.122 364 M CA 0.804 56.261 55.300 0.262 0.000 1.157 364 M CB -0.873 31.930 32.600 0.339 0.000 1.352 364 M HN 0.010 nan 8.290 nan 0.000 0.464 365 E N 1.304 121.663 120.200 0.265 0.000 2.058 365 E HA -0.134 4.216 4.350 0.000 0.000 0.194 365 E C -0.911 175.806 176.600 0.196 0.000 0.997 365 E CA 1.833 58.377 56.400 0.241 0.000 0.801 365 E CB -1.179 28.578 29.700 0.096 0.000 0.746 365 E HN 0.237 nan 8.360 nan 0.000 0.450 366 P HA -0.183 nan 4.420 nan 0.000 0.216 366 P C 0.754 178.091 177.300 0.062 0.000 1.150 366 P CA 1.498 64.635 63.100 0.062 0.000 0.837 366 P CB -0.010 31.688 31.700 -0.003 0.000 0.786 367 K N -0.576 119.812 120.400 -0.019 0.000 2.002 367 K HA -0.114 4.206 4.320 0.000 0.000 0.209 367 K C 2.220 178.851 176.600 0.051 0.000 1.048 367 K CA 1.136 57.354 56.287 -0.116 0.000 0.930 367 K CB -1.374 30.950 32.500 -0.293 0.000 0.714 367 K HN 0.138 nan 8.250 nan 0.000 0.438 368 F N 2.333 122.329 119.950 0.077 0.000 2.043 368 F HA -0.215 4.312 4.527 0.000 0.000 0.297 368 F C 2.539 178.407 175.800 0.114 0.000 1.118 368 F CA 1.595 59.653 58.000 0.097 0.000 1.202 368 F CB -0.679 38.361 39.000 0.066 0.000 0.965 368 F HN 0.193 nan 8.300 nan 0.000 0.482 369 E N -0.967 119.421 120.200 0.313 0.000 2.147 369 E HA -0.303 4.047 4.350 0.000 0.000 0.199 369 E C 2.079 178.804 176.600 0.209 0.000 1.005 369 E CA 1.771 58.295 56.400 0.206 0.000 0.810 369 E CB -0.461 29.329 29.700 0.150 0.000 0.736 369 E HN 0.495 nan 8.360 nan 0.000 0.460 370 F N 0.573 120.568 119.950 0.077 0.000 2.149 370 F HA 0.002 4.529 4.527 0.000 0.000 0.294 370 F C 2.163 178.026 175.800 0.105 0.000 1.095 370 F CA 1.173 59.213 58.000 0.066 0.000 1.276 370 F CB -0.194 38.813 39.000 0.011 0.000 1.023 370 F HN -0.062 nan 8.300 nan 0.000 0.480 371 A N 0.211 123.193 122.820 0.270 0.000 1.902 371 A HA -0.107 4.213 4.320 0.000 0.000 0.217 371 A C 2.258 179.903 177.584 0.101 0.000 1.181 371 A CA 1.907 54.057 52.037 0.190 0.000 0.623 371 A CB -1.396 17.719 19.000 0.191 0.000 0.818 371 A HN 0.294 nan 8.150 nan 0.000 0.443 372 V N 0.205 120.194 119.914 0.124 0.000 2.287 372 V HA -0.317 3.803 4.120 0.000 0.000 0.248 372 V C 2.506 178.605 176.094 0.008 0.000 1.053 372 V CA 2.484 64.837 62.300 0.089 0.000 1.027 372 V CB -0.702 31.188 31.823 0.111 0.000 0.646 372 V HN 0.554 nan 8.190 nan 0.000 0.447 373 K N -0.914 119.466 120.400 -0.033 0.000 2.009 373 K HA -0.218 4.103 4.320 0.000 0.000 0.210 373 K C 2.115 178.623 176.600 -0.154 0.000 1.049 373 K CA 2.091 58.322 56.287 -0.093 0.000 0.929 373 K CB -0.423 32.017 32.500 -0.100 0.000 0.714 373 K HN 0.411 nan 8.250 nan 0.000 0.440 374 F N 2.654 122.328 119.950 -0.460 0.000 2.161 374 F HA -0.205 4.322 4.527 0.000 0.000 0.300 374 F C 1.718 177.363 175.800 -0.259 0.000 1.089 374 F CA 1.433 59.143 58.000 -0.484 0.000 1.282 374 F CB -0.133 38.404 39.000 -0.771 0.000 1.010 374 F HN 0.059 nan 8.300 nan 0.000 0.485 375 N N 0.596 119.260 118.700 -0.060 0.000 2.381 375 N HA -0.086 4.654 4.740 0.000 0.000 0.182 375 N C 1.939 177.367 175.510 -0.137 0.000 1.025 375 N CA 1.059 54.059 53.050 -0.083 0.000 0.888 375 N CB -0.671 37.838 38.487 0.037 0.000 0.965 375 N HN 0.391 nan 8.380 nan 0.000 0.438 376 A N 0.859 123.599 122.820 -0.133 0.000 2.024 376 A HA -0.060 4.260 4.320 0.000 0.000 0.220 376 A C 2.100 179.580 177.584 -0.173 0.000 1.164 376 A CA 0.807 52.772 52.037 -0.120 0.000 0.643 376 A CB -0.595 18.349 19.000 -0.095 0.000 0.806 376 A HN 0.257 nan 8.150 nan 0.000 0.451 377 L N -1.090 119.961 121.223 -0.286 0.000 2.465 377 L HA -0.045 4.295 4.340 0.000 0.000 0.224 377 L C 0.316 176.991 176.870 -0.325 0.000 1.145 377 L CA 0.568 55.199 54.840 -0.349 0.000 0.834 377 L CB -0.689 41.055 42.059 -0.526 0.000 0.944 377 L HN 0.454 nan 8.230 nan 0.000 0.451 378 E N 0.797 120.847 120.200 -0.251 0.000 2.297 378 E HA -0.216 4.135 4.350 0.000 0.000 0.228 378 E C -0.172 176.374 176.600 -0.090 0.000 1.213 378 E CA 0.032 56.356 56.400 -0.127 0.000 0.712 378 E CB -1.565 28.111 29.700 -0.040 0.000 1.202 378 E HN 0.455 nan 8.360 nan 0.000 0.376 379 L N 0.888 121.971 121.223 -0.234 0.000 2.464 379 L HA 0.179 4.519 4.340 0.000 0.000 0.264 379 L C 0.984 177.843 176.870 -0.018 0.000 1.199 379 L CA 0.095 54.847 54.840 -0.148 0.000 0.818 379 L CB 0.292 42.164 42.059 -0.311 0.000 1.102 379 L HN 0.193 nan 8.230 nan 0.000 0.473 380 D N -1.711 118.710 120.400 0.035 0.000 2.654 380 D HA 0.135 4.775 4.640 0.000 0.000 0.255 380 D C 0.121 176.420 176.300 -0.002 0.000 1.101 380 D CA -0.623 53.390 54.000 0.022 0.000 1.116 380 D CB 0.567 41.369 40.800 0.004 0.000 1.348 380 D HN 0.328 nan 8.370 nan 0.000 0.609 381 D N -0.762 119.653 120.400 0.024 0.000 2.218 381 D HA -0.135 4.505 4.640 0.000 0.000 0.204 381 D C 1.706 177.897 176.300 -0.183 0.000 0.976 381 D CA 1.694 55.683 54.000 -0.018 0.000 0.853 381 D CB 0.026 40.989 40.800 0.273 0.000 0.939 381 D HN 0.458 nan 8.370 nan 0.000 0.481 382 S N 0.120 115.727 115.700 -0.155 0.000 2.470 382 S HA -0.065 4.405 4.470 0.000 0.000 0.225 382 S C 1.381 175.917 174.600 -0.107 0.000 1.006 382 S CA 0.412 58.465 58.200 -0.244 0.000 0.934 382 S CB 0.264 63.146 63.200 -0.531 0.000 0.778 382 S HN -0.000 nan 8.310 nan 0.000 0.517 383 D N 2.047 122.414 120.400 -0.055 0.000 2.137 383 D HA 0.107 4.747 4.640 0.000 0.000 0.202 383 D C 2.006 178.341 176.300 0.059 0.000 0.970 383 D CA 0.760 54.778 54.000 0.029 0.000 0.837 383 D CB -0.390 40.444 40.800 0.057 0.000 0.981 383 D HN 0.360 nan 8.370 nan 0.000 0.475 384 L N 1.137 122.357 121.223 -0.006 0.000 2.083 384 L HA -0.145 4.195 4.340 0.000 0.000 0.209 384 L C 2.598 179.509 176.870 0.068 0.000 1.083 384 L CA 0.990 55.884 54.840 0.091 0.000 0.752 384 L CB -0.476 41.625 42.059 0.070 0.000 0.899 384 L HN -0.043 nan 8.230 nan 0.000 0.433 385 A N 0.916 123.586 122.820 -0.250 0.000 1.859 385 A HA -0.260 4.060 4.320 0.000 0.000 0.218 385 A C 2.196 179.911 177.584 0.217 0.000 1.209 385 A CA 2.205 54.167 52.037 -0.125 0.000 0.639 385 A CB -0.889 18.021 19.000 -0.151 0.000 0.835 385 A HN 0.372 nan 8.150 nan 0.000 0.450 386 I N -1.995 118.693 120.570 0.198 0.000 2.226 386 I HA -0.234 3.936 4.170 0.000 0.000 0.245 386 I C 2.395 178.678 176.117 0.277 0.000 1.100 386 I CA 1.717 63.159 61.300 0.238 0.000 1.374 386 I CB -0.534 37.582 38.000 0.194 0.000 1.057 386 I HN 0.427 nan 8.210 nan 0.000 0.413 387 F N 1.913 121.949 119.950 0.144 0.000 2.115 387 F HA -0.267 4.260 4.527 0.000 0.000 0.300 387 F C 2.233 178.130 175.800 0.161 0.000 1.092 387 F CA 1.715 59.812 58.000 0.160 0.000 1.245 387 F CB -0.286 38.820 39.000 0.177 0.000 0.995 387 F HN -0.079 nan 8.300 nan 0.000 0.481 388 I N -0.309 120.360 120.570 0.165 0.000 2.233 388 I HA -0.220 3.950 4.170 0.000 0.000 0.243 388 I C 2.701 178.890 176.117 0.119 0.000 1.093 388 I CA 0.958 62.301 61.300 0.072 0.000 1.380 388 I CB -0.913 37.184 38.000 0.162 0.000 1.067 388 I HN 0.220 nan 8.210 nan 0.000 0.413 389 A N 0.757 123.735 122.820 0.263 0.000 1.884 389 A HA -0.243 4.077 4.320 0.000 0.000 0.219 389 A C 2.421 180.046 177.584 0.069 0.000 1.197 389 A CA 2.426 54.566 52.037 0.172 0.000 0.637 389 A CB -1.248 17.859 19.000 0.178 0.000 0.827 389 A HN 0.239 nan 8.150 nan 0.000 0.450 390 V N 0.315 120.256 119.914 0.046 0.000 2.250 390 V HA -0.365 3.756 4.120 0.000 0.000 0.250 390 V C 2.454 178.514 176.094 -0.057 0.000 1.060 390 V CA 2.387 64.690 62.300 0.006 0.000 1.030 390 V CB -0.848 30.980 31.823 0.008 0.000 0.643 390 V HN 0.607 nan 8.190 nan 0.000 0.445 391 I N -0.503 119.965 120.570 -0.169 0.000 2.118 391 I HA -0.314 3.856 4.170 0.000 0.000 0.241 391 I C 2.344 178.433 176.117 -0.048 0.000 1.070 391 I CA 2.089 63.288 61.300 -0.168 0.000 1.327 391 I CB -0.465 37.367 38.000 -0.280 0.000 1.034 391 I HN 0.243 nan 8.210 nan 0.000 0.405 392 I N 0.261 120.825 120.570 -0.010 0.000 2.163 392 I HA -0.256 3.914 4.170 0.000 0.000 0.243 392 I C 1.185 177.354 176.117 0.087 0.000 1.085 392 I CA 1.062 62.386 61.300 0.041 0.000 1.347 392 I CB -0.140 37.871 38.000 0.018 0.000 1.044 392 I HN 0.187 nan 8.210 nan 0.000 0.408 393 L N 2.093 123.364 121.223 0.079 0.000 2.796 393 L HA 0.158 4.498 4.340 0.000 0.000 0.235 393 L C 0.196 177.099 176.870 0.054 0.000 1.344 393 L CA 0.360 55.259 54.840 0.100 0.000 1.245 393 L CB -1.100 41.022 42.059 0.106 0.000 1.556 393 L HN 0.175 nan 8.230 nan 0.000 0.423 394 S N -1.789 113.932 115.700 0.036 0.000 2.461 394 S HA 0.407 4.877 4.470 0.000 0.000 0.322 394 S C 1.211 175.808 174.600 -0.005 0.000 1.063 394 S CA -0.515 57.690 58.200 0.009 0.000 1.120 394 S CB 1.469 64.663 63.200 -0.009 0.000 0.968 394 S HN 0.482 nan 8.310 nan 0.000 0.467 395 G N 1.727 110.525 108.800 -0.004 0.000 3.094 395 G HA2 -0.003 3.957 3.960 0.000 0.000 0.208 395 G HA3 -0.003 3.957 3.960 0.000 0.000 0.208 395 G C 0.584 175.462 174.900 -0.037 0.000 1.189 395 G CA 0.155 45.245 45.100 -0.016 0.000 0.856 395 G HN 0.868 nan 8.290 nan 0.000 0.510 396 D N -0.304 120.065 120.400 -0.051 0.000 2.559 396 D HA 0.069 4.709 4.640 0.000 0.000 0.234 396 D C 0.249 176.471 176.300 -0.130 0.000 1.226 396 D CA -0.528 53.431 54.000 -0.069 0.000 0.830 396 D CB 0.383 41.155 40.800 -0.047 0.000 1.028 396 D HN -0.070 nan 8.370 nan 0.000 0.492 397 R N 1.473 121.867 120.500 -0.177 0.000 2.441 397 R HA 0.372 4.712 4.340 0.000 0.000 0.284 397 R C -2.413 173.685 176.300 -0.336 0.000 1.070 397 R CA -2.067 53.811 56.100 -0.370 0.000 1.047 397 R CB -0.248 29.824 30.300 -0.380 0.000 1.016 397 R HN 0.074 nan 8.270 nan 0.000 0.477 398 P HA 0.031 nan 4.420 nan 0.000 0.264 398 P C 0.571 177.811 177.300 -0.099 0.000 1.193 398 P CA 0.667 63.643 63.100 -0.207 0.000 0.763 398 P CB 0.441 32.057 31.700 -0.139 0.000 0.810 399 G N 2.167 110.942 108.800 -0.042 0.000 2.153 399 G HA2 -0.277 3.683 3.960 0.000 0.000 0.252 399 G HA3 -0.277 3.683 3.960 0.000 0.000 0.252 399 G C 0.039 174.935 174.900 -0.008 0.000 0.994 399 G CA -0.361 44.736 45.100 -0.005 0.000 0.698 399 G HN 0.469 nan 8.290 nan 0.000 0.521 400 L N 0.071 121.275 121.223 -0.031 0.000 2.499 400 L HA 0.204 4.544 4.340 0.000 0.000 0.273 400 L C 2.181 179.039 176.870 -0.020 0.000 1.195 400 L CA -0.425 54.400 54.840 -0.025 0.000 0.882 400 L CB 0.528 42.564 42.059 -0.038 0.000 1.133 400 L HN 0.135 nan 8.230 nan 0.000 0.483 401 L N 2.554 123.766 121.223 -0.019 0.000 2.034 401 L HA -0.046 4.294 4.340 0.000 0.000 0.203 401 L C 0.726 177.584 176.870 -0.021 0.000 1.074 401 L CA 0.859 55.689 54.840 -0.018 0.000 0.748 401 L CB -0.262 41.786 42.059 -0.018 0.000 0.905 401 L HN 0.774 nan 8.230 nan 0.000 0.439 402 N N -1.000 117.684 118.700 -0.026 0.000 2.483 402 N HA 0.154 4.894 4.740 0.000 0.000 0.267 402 N C 0.142 175.637 175.510 -0.026 0.000 0.998 402 N CA -0.367 52.668 53.050 -0.025 0.000 0.918 402 N CB 2.090 40.563 38.487 -0.024 0.000 1.215 402 N HN -0.215 nan 8.380 nan 0.000 0.500 403 V N 2.129 122.030 119.914 -0.021 0.000 2.379 403 V HA -0.214 3.907 4.120 0.000 0.000 0.245 403 V C 2.485 178.572 176.094 -0.012 0.000 1.044 403 V CA 1.710 63.999 62.300 -0.018 0.000 1.036 403 V CB -0.620 31.192 31.823 -0.017 0.000 0.664 403 V HN 0.696 nan 8.190 nan 0.000 0.453 404 K N 1.544 121.937 120.400 -0.011 0.000 2.071 404 K HA -0.212 4.108 4.320 0.000 0.000 0.217 404 K C -0.372 176.225 176.600 -0.006 0.000 1.054 404 K CA 2.693 58.975 56.287 -0.007 0.000 0.937 404 K CB -1.660 30.835 32.500 -0.008 0.000 0.719 404 K HN 0.432 nan 8.250 nan 0.000 0.454 405 P HA 0.048 nan 4.420 nan 0.000 0.231 405 P C 1.187 178.484 177.300 -0.005 0.000 1.168 405 P CA 0.933 64.027 63.100 -0.011 0.000 0.779 405 P CB 0.068 31.754 31.700 -0.022 0.000 0.844 406 I N 0.071 120.638 120.570 -0.006 0.000 2.202 406 I HA -0.196 3.974 4.170 0.000 0.000 0.242 406 I C 2.413 178.542 176.117 0.021 0.000 1.091 406 I CA 1.481 62.787 61.300 0.009 0.000 1.368 406 I CB -0.567 37.437 38.000 0.006 0.000 1.058 406 I HN -0.072 nan 8.210 nan 0.000 0.410 407 E N 0.831 121.040 120.200 0.014 0.000 2.058 407 E HA -0.259 4.091 4.350 0.000 0.000 0.194 407 E C 1.763 178.377 176.600 0.024 0.000 0.997 407 E CA 1.572 57.984 56.400 0.020 0.000 0.801 407 E CB -0.029 29.680 29.700 0.014 0.000 0.746 407 E HN 0.391 nan 8.360 nan 0.000 0.450 408 D N 0.395 120.805 120.400 0.017 0.000 2.154 408 D HA -0.213 4.427 4.640 0.000 0.000 0.190 408 D C 1.877 178.193 176.300 0.025 0.000 1.003 408 D CA 1.056 55.067 54.000 0.018 0.000 0.849 408 D CB -0.208 40.598 40.800 0.009 0.000 0.942 408 D HN 0.151 nan 8.370 nan 0.000 0.446 409 I N 0.711 121.298 120.570 0.030 0.000 2.142 409 I HA -0.226 3.944 4.170 0.000 0.000 0.240 409 I C 2.522 178.670 176.117 0.052 0.000 1.078 409 I CA 1.091 62.416 61.300 0.042 0.000 1.343 409 I CB -1.335 36.699 38.000 0.057 0.000 1.046 409 I HN 0.157 nan 8.210 nan 0.000 0.405 410 Q N 0.662 120.494 119.800 0.054 0.000 2.096 410 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 410 Q C 1.819 177.860 176.000 0.069 0.000 0.982 410 Q CA 1.936 57.776 55.803 0.062 0.000 0.850 410 Q CB 0.061 28.831 28.738 0.054 0.000 0.901 410 Q HN 0.438 nan 8.270 nan 0.000 0.422 411 D N 0.309 120.745 120.400 0.058 0.000 2.127 411 D HA -0.202 4.438 4.640 0.000 0.000 0.190 411 D C 1.554 177.889 176.300 0.058 0.000 1.000 411 D CA 1.631 55.668 54.000 0.061 0.000 0.839 411 D CB -0.692 40.135 40.800 0.045 0.000 0.955 411 D HN 0.413 nan 8.370 nan 0.000 0.446 412 N N 0.131 118.858 118.700 0.046 0.000 2.060 412 N HA -0.174 4.566 4.740 0.000 0.000 0.195 412 N C 2.063 177.606 175.510 0.055 0.000 1.028 412 N CA 0.755 53.829 53.050 0.041 0.000 0.861 412 N CB -0.216 38.291 38.487 0.034 0.000 1.029 412 N HN 0.130 nan 8.380 nan 0.000 0.428 413 L N 0.746 122.012 121.223 0.072 0.000 2.046 413 L HA -0.169 4.171 4.340 0.000 0.000 0.208 413 L C 2.243 179.183 176.870 0.117 0.000 1.077 413 L CA 0.876 55.773 54.840 0.095 0.000 0.747 413 L CB -0.430 41.689 42.059 0.100 0.000 0.896 413 L HN 0.217 nan 8.230 nan 0.000 0.432 414 L N -0.827 120.475 121.223 0.131 0.000 1.994 414 L HA -0.265 4.076 4.340 0.000 0.000 0.208 414 L C 2.742 179.656 176.870 0.074 0.000 1.071 414 L CA 1.337 56.296 54.840 0.198 0.000 0.745 414 L CB -0.497 41.708 42.059 0.243 0.000 0.892 414 L HN 0.303 nan 8.230 nan 0.000 0.431 415 Q N -0.535 119.279 119.800 0.023 0.000 2.096 415 Q HA -0.303 4.037 4.340 0.000 0.000 0.208 415 Q C 2.292 178.259 176.000 -0.055 0.000 0.993 415 Q CA 2.193 57.968 55.803 -0.047 0.000 0.862 415 Q CB -0.226 28.504 28.738 -0.014 0.000 0.915 415 Q HN 0.594 nan 8.270 nan 0.000 0.416 416 A N 0.173 122.997 122.820 0.006 0.000 1.933 416 A HA -0.173 4.147 4.320 0.000 0.000 0.218 416 A C 1.919 179.521 177.584 0.029 0.000 1.175 416 A CA 1.172 53.223 52.037 0.023 0.000 0.628 416 A CB -0.600 18.435 19.000 0.059 0.000 0.814 416 A HN 0.422 nan 8.150 nan 0.000 0.444 417 L N 0.144 121.408 121.223 0.069 0.000 2.017 417 L HA -0.129 4.211 4.340 0.000 0.000 0.208 417 L C 2.207 179.083 176.870 0.010 0.000 1.073 417 L CA 2.650 57.569 54.840 0.132 0.000 0.745 417 L CB -0.801 41.442 42.059 0.308 0.000 0.894 417 L HN 0.601 nan 8.230 nan 0.000 0.432 418 E N -1.022 119.009 120.200 -0.281 0.000 2.077 418 E HA -0.252 4.098 4.350 0.000 0.000 0.193 418 E C 2.183 178.646 176.600 -0.229 0.000 0.989 418 E CA 1.349 57.403 56.400 -0.578 0.000 0.800 418 E CB -0.191 28.898 29.700 -1.018 0.000 0.746 418 E HN 0.411 nan 8.360 nan 0.000 0.452 419 L N 1.218 122.352 121.223 -0.148 0.000 2.027 419 L HA -0.190 4.150 4.340 0.000 0.000 0.206 419 L C 2.434 179.283 176.870 -0.034 0.000 1.074 419 L CA 1.961 56.755 54.840 -0.078 0.000 0.745 419 L CB -0.815 41.210 42.059 -0.056 0.000 0.898 419 L HN 0.147 nan 8.230 nan 0.000 0.433 420 Q N -0.153 119.641 119.800 -0.009 0.000 2.045 420 Q HA -0.225 4.116 4.340 0.000 0.000 0.206 420 Q C 2.085 178.111 176.000 0.043 0.000 0.991 420 Q CA 2.489 58.302 55.803 0.016 0.000 0.851 420 Q CB -0.672 28.090 28.738 0.041 0.000 0.911 420 Q HN 0.623 nan 8.270 nan 0.000 0.418 421 L N 0.096 121.364 121.223 0.076 0.000 2.093 421 L HA -0.139 4.202 4.340 0.000 0.000 0.208 421 L C 2.640 179.571 176.870 0.101 0.000 1.085 421 L CA 1.466 56.392 54.840 0.143 0.000 0.755 421 L CB -0.656 41.477 42.059 0.124 0.000 0.904 421 L HN 0.277 nan 8.230 nan 0.000 0.435 422 K N 0.444 120.860 120.400 0.027 0.000 2.032 422 K HA -0.203 4.117 4.320 0.000 0.000 0.209 422 K C 2.119 178.722 176.600 0.005 0.000 1.048 422 K CA 1.362 57.654 56.287 0.008 0.000 0.927 422 K CB 0.078 32.561 32.500 -0.028 0.000 0.712 422 K HN 0.160 nan 8.250 nan 0.000 0.441 423 L N 1.225 122.441 121.223 -0.011 0.000 2.072 423 L HA -0.111 4.230 4.340 0.000 0.000 0.205 423 L C 2.156 178.985 176.870 -0.068 0.000 1.079 423 L CA 1.478 56.297 54.840 -0.035 0.000 0.752 423 L CB -1.555 40.480 42.059 -0.040 0.000 0.906 423 L HN 0.294 nan 8.230 nan 0.000 0.436 424 N N -0.820 117.830 118.700 -0.084 0.000 2.376 424 N HA -0.102 4.638 4.740 0.000 0.000 0.177 424 N C 0.555 175.779 175.510 -0.475 0.000 1.024 424 N CA 0.798 53.696 53.050 -0.253 0.000 0.893 424 N CB 0.240 38.582 38.487 -0.243 0.000 0.980 424 N HN 0.356 nan 8.380 nan 0.000 0.439 425 H N -0.759 118.286 119.070 -0.041 0.000 2.386 425 H HA 0.249 4.805 4.556 0.000 0.000 0.232 425 H C -1.774 173.536 175.328 -0.029 0.000 1.416 425 H CA -1.182 54.843 56.048 -0.039 0.000 1.285 425 H CB 1.384 31.120 29.762 -0.043 0.000 1.625 425 H HN 0.285 nan 8.280 nan 0.000 0.521 426 P HA -0.077 nan 4.420 nan 0.000 0.225 426 P C 0.749 178.061 177.300 0.020 0.000 1.156 426 P CA 0.788 63.898 63.100 0.016 0.000 0.787 426 P CB 0.554 32.247 31.700 -0.011 0.000 0.802 427 E N 0.806 121.020 120.200 0.023 0.000 2.320 427 E HA 0.124 4.475 4.350 0.000 0.000 0.189 427 E C 0.076 176.690 176.600 0.023 0.000 1.100 427 E CA 0.207 56.618 56.400 0.018 0.000 1.009 427 E CB -0.437 29.269 29.700 0.010 0.000 1.145 427 E HN 0.305 nan 8.360 nan 0.000 0.454 428 S N -1.405 114.314 115.700 0.032 0.000 2.511 428 S HA 0.211 4.681 4.470 0.000 0.000 0.283 428 S C -0.402 174.213 174.600 0.025 0.000 1.078 428 S CA -0.779 57.433 58.200 0.020 0.000 0.994 428 S CB 1.161 64.365 63.200 0.007 0.000 1.171 428 S HN -0.011 nan 8.310 nan 0.000 0.444 429 S N 1.456 117.169 115.700 0.022 0.000 2.632 429 S HA 0.512 4.982 4.470 0.000 0.000 0.267 429 S C 0.980 175.596 174.600 0.027 0.000 1.193 429 S CA 0.770 58.989 58.200 0.033 0.000 1.003 429 S CB 0.296 63.516 63.200 0.033 0.000 1.073 429 S HN 0.994 nan 8.310 nan 0.000 0.553 430 Q N -1.707 118.122 119.800 0.048 0.000 2.325 430 Q HA -0.219 4.121 4.340 0.000 0.000 0.153 430 Q C 0.897 176.911 176.000 0.023 0.000 0.593 430 Q CA 1.128 56.952 55.803 0.035 0.000 1.337 430 Q CB -1.493 27.249 28.738 0.008 0.000 1.265 430 Q HN 0.619 nan 8.270 nan 0.000 0.987 431 L N 0.469 121.703 121.223 0.017 0.000 1.994 431 L HA -0.082 4.258 4.340 0.000 0.000 0.208 431 L C 1.864 178.754 176.870 0.034 0.000 1.071 431 L CA 2.520 57.341 54.840 -0.033 0.000 0.745 431 L CB -0.745 41.254 42.059 -0.100 0.000 0.892 431 L HN 0.408 nan 8.230 nan 0.000 0.431 432 F N 0.289 120.221 119.950 -0.029 0.000 2.154 432 F HA -0.240 4.287 4.527 0.000 0.000 0.301 432 F C 2.197 178.019 175.800 0.038 0.000 1.087 432 F CA 1.515 59.525 58.000 0.017 0.000 1.274 432 F CB -0.639 38.379 39.000 0.029 0.000 1.009 432 F HN 0.167 nan 8.300 nan 0.000 0.485 433 A N 0.428 123.217 122.820 -0.052 0.000 1.873 433 A HA -0.167 4.153 4.320 0.000 0.000 0.215 433 A C 2.255 179.770 177.584 -0.115 0.000 1.186 433 A CA 1.698 53.657 52.037 -0.131 0.000 0.616 433 A CB -0.613 18.381 19.000 -0.011 0.000 0.823 433 A HN 0.455 nan 8.150 nan 0.000 0.442 434 K N -0.728 119.632 120.400 -0.066 0.000 2.097 434 K HA -0.088 4.232 4.320 0.000 0.000 0.206 434 K C 1.758 178.341 176.600 -0.029 0.000 1.049 434 K CA 1.214 57.471 56.287 -0.049 0.000 0.933 434 K CB -0.377 32.082 32.500 -0.069 0.000 0.717 434 K HN 0.295 nan 8.250 nan 0.000 0.442 435 L N 1.366 122.559 121.223 -0.049 0.000 2.083 435 L HA -0.128 4.212 4.340 0.000 0.000 0.209 435 L C 2.036 179.004 176.870 0.163 0.000 1.083 435 L CA 1.420 56.289 54.840 0.048 0.000 0.752 435 L CB -0.328 41.755 42.059 0.041 0.000 0.899 435 L HN 0.161 nan 8.230 nan 0.000 0.433 436 L N -1.490 119.699 121.223 -0.057 0.000 2.083 436 L HA -0.218 4.122 4.340 0.000 0.000 0.209 436 L C 2.473 179.365 176.870 0.037 0.000 1.083 436 L CA 1.051 55.853 54.840 -0.063 0.000 0.752 436 L CB -0.530 41.381 42.059 -0.246 0.000 0.899 436 L HN 0.334 nan 8.230 nan 0.000 0.433 437 Q N 0.355 120.178 119.800 0.038 0.000 2.230 437 Q HA -0.133 4.208 4.340 0.000 0.000 0.202 437 Q C 2.096 178.185 176.000 0.149 0.000 0.963 437 Q CA 1.288 57.133 55.803 0.068 0.000 0.866 437 Q CB 0.131 28.892 28.738 0.039 0.000 0.931 437 Q HN 0.170 nan 8.270 nan 0.000 0.452 438 K N -0.193 120.343 120.400 0.226 0.000 2.097 438 K HA -0.051 4.269 4.320 0.000 0.000 0.205 438 K C 2.002 178.839 176.600 0.394 0.000 1.050 438 K CA 1.247 57.763 56.287 0.382 0.000 0.938 438 K CB -0.309 32.491 32.500 0.501 0.000 0.718 438 K HN 0.374 nan 8.250 nan 0.000 0.442 439 M N 0.485 120.285 119.600 0.335 0.000 2.149 439 M HA -0.163 4.317 4.480 0.000 0.000 0.261 439 M C 2.025 178.393 176.300 0.114 0.000 1.064 439 M CA 1.721 57.126 55.300 0.175 0.000 1.102 439 M CB -0.514 32.132 32.600 0.076 0.000 1.369 439 M HN 0.068 nan 8.290 nan 0.000 0.408 440 T N -0.062 114.559 114.554 0.112 0.000 2.812 440 T HA -0.116 4.234 4.350 0.000 0.000 0.264 440 T C 1.244 176.007 174.700 0.105 0.000 1.042 440 T CA 1.345 63.496 62.100 0.085 0.000 1.140 440 T CB -0.337 68.571 68.868 0.066 0.000 0.870 440 T HN 0.336 nan 8.240 nan 0.000 0.445 441 D N 1.288 121.782 120.400 0.156 0.000 2.123 441 D HA -0.027 4.613 4.640 0.000 0.000 0.196 441 D C 2.135 178.510 176.300 0.126 0.000 0.992 441 D CA 0.714 54.823 54.000 0.182 0.000 0.833 441 D CB -0.495 40.492 40.800 0.312 0.000 0.954 441 D HN 0.289 nan 8.370 nan 0.000 0.455 442 L N 0.447 121.732 121.223 0.103 0.000 1.989 442 L HA -0.184 4.156 4.340 0.000 0.000 0.211 442 L C 2.632 179.521 176.870 0.031 0.000 1.071 442 L CA 1.339 56.163 54.840 -0.026 0.000 0.749 442 L CB -0.241 41.798 42.059 -0.034 0.000 0.890 442 L HN -0.050 nan 8.230 nan 0.000 0.431 443 R N -0.700 119.834 120.500 0.057 0.000 2.119 443 R HA -0.270 4.070 4.340 0.000 0.000 0.246 443 R C 2.307 178.653 176.300 0.077 0.000 1.146 443 R CA 1.742 57.886 56.100 0.072 0.000 0.962 443 R CB -0.349 29.990 30.300 0.065 0.000 0.863 443 R HN 0.275 nan 8.270 nan 0.000 0.442 444 Q N 0.522 120.361 119.800 0.065 0.000 2.123 444 Q HA -0.051 4.289 4.340 0.000 0.000 0.199 444 Q C 1.894 177.927 176.000 0.055 0.000 0.966 444 Q CA 1.228 57.066 55.803 0.058 0.000 0.845 444 Q CB 0.036 28.806 28.738 0.054 0.000 0.907 444 Q HN 0.220 nan 8.270 nan 0.000 0.439 445 I N -0.288 120.308 120.570 0.043 0.000 2.163 445 I HA -0.236 3.934 4.170 0.000 0.000 0.243 445 I C 2.105 178.289 176.117 0.113 0.000 1.085 445 I CA 1.040 62.350 61.300 0.017 0.000 1.347 445 I CB -1.238 36.699 38.000 -0.105 0.000 1.044 445 I HN 0.077 nan 8.210 nan 0.000 0.408 446 V N 0.657 120.682 119.914 0.185 0.000 2.358 446 V HA -0.235 3.885 4.120 0.000 0.000 0.246 446 V C 2.553 178.748 176.094 0.168 0.000 1.047 446 V CA 2.135 64.583 62.300 0.246 0.000 1.035 446 V CB -1.191 30.736 31.823 0.173 0.000 0.658 446 V HN 0.436 nan 8.190 nan 0.000 0.452 447 T N -0.376 114.248 114.554 0.116 0.000 2.708 447 T HA -0.233 4.118 4.350 0.000 0.000 0.266 447 T C 1.876 176.606 174.700 0.050 0.000 1.037 447 T CA 1.760 63.908 62.100 0.079 0.000 1.146 447 T CB -0.260 68.649 68.868 0.067 0.000 0.865 447 T HN 0.465 nan 8.240 nan 0.000 0.435 448 E N -0.377 119.850 120.200 0.045 0.000 2.204 448 E HA -0.142 4.208 4.350 0.000 0.000 0.195 448 E C 1.870 178.466 176.600 -0.007 0.000 0.990 448 E CA 0.833 57.234 56.400 0.002 0.000 0.821 448 E CB -0.058 29.637 29.700 -0.008 0.000 0.750 448 E HN 0.638 nan 8.360 nan 0.000 0.477 449 H N -1.120 117.935 119.070 -0.025 0.000 2.355 449 H HA -0.034 4.522 4.556 0.000 0.000 0.303 449 H C 1.968 177.261 175.328 -0.059 0.000 1.061 449 H CA 1.678 57.726 56.048 0.000 0.000 1.368 449 H CB 0.097 29.922 29.762 0.105 0.000 1.412 449 H HN 0.123 nan 8.280 nan 0.000 0.523 450 V N -0.320 119.603 119.914 0.015 0.000 2.626 450 V HA -0.169 3.951 4.120 0.000 0.000 0.252 450 V C 2.104 178.098 176.094 -0.167 0.000 1.067 450 V CA 1.940 64.136 62.300 -0.173 0.000 1.081 450 V CB -0.610 31.152 31.823 -0.102 0.000 0.686 450 V HN 0.626 nan 8.190 nan 0.000 0.468 451 Q N 0.148 119.883 119.800 -0.108 0.000 2.096 451 Q HA -0.099 4.241 4.340 0.000 0.000 0.197 451 Q C 2.309 178.218 176.000 -0.151 0.000 0.964 451 Q CA 1.804 57.544 55.803 -0.105 0.000 0.838 451 Q CB -0.142 28.555 28.738 -0.069 0.000 0.906 451 Q HN 0.698 nan 8.270 nan 0.000 0.444 452 L N 0.706 121.805 121.223 -0.205 0.000 1.989 452 L HA -0.209 4.131 4.340 0.000 0.000 0.211 452 L C 2.561 179.293 176.870 -0.230 0.000 1.071 452 L CA 1.197 55.866 54.840 -0.284 0.000 0.749 452 L CB -0.353 41.421 42.059 -0.474 0.000 0.890 452 L HN 0.360 nan 8.230 nan 0.000 0.431 453 L N -0.415 120.687 121.223 -0.201 0.000 2.043 453 L HA -0.314 4.026 4.340 0.000 0.000 0.212 453 L C 2.314 179.102 176.870 -0.136 0.000 1.075 453 L CA 1.415 56.170 54.840 -0.143 0.000 0.752 453 L CB -0.376 41.512 42.059 -0.285 0.000 0.891 453 L HN 0.403 nan 8.230 nan 0.000 0.432 454 Q N -1.177 118.537 119.800 -0.144 0.000 2.547 454 Q HA -0.085 4.255 4.340 0.000 0.000 0.217 454 Q C 1.202 177.148 176.000 -0.090 0.000 0.978 454 Q CA 0.235 55.979 55.803 -0.097 0.000 0.962 454 Q CB 0.269 28.958 28.738 -0.082 0.000 0.990 454 Q HN 0.399 nan 8.270 nan 0.000 0.538 455 V N -1.607 118.239 119.914 -0.114 0.000 3.165 455 V HA -0.081 4.039 4.120 0.000 0.000 0.231 455 V C 1.613 177.627 176.094 -0.135 0.000 1.365 455 V CA -0.014 62.214 62.300 -0.120 0.000 1.286 455 V CB 0.156 31.892 31.823 -0.145 0.000 1.081 455 V HN 0.242 nan 8.190 nan 0.000 0.477 456 I N 0.992 121.461 120.570 -0.169 0.000 2.065 456 I HA -0.334 3.836 4.170 0.000 0.000 0.236 456 I C 2.572 178.631 176.117 -0.098 0.000 1.028 456 I CA 2.091 63.280 61.300 -0.186 0.000 1.299 456 I CB -1.121 36.748 38.000 -0.219 0.000 1.015 456 I HN 0.352 nan 8.210 nan 0.000 0.396 457 K N 1.359 121.723 120.400 -0.061 0.000 2.071 457 K HA -0.264 4.056 4.320 0.000 0.000 0.217 457 K C 2.047 178.637 176.600 -0.017 0.000 1.054 457 K CA 2.167 58.444 56.287 -0.016 0.000 0.937 457 K CB -0.206 32.291 32.500 -0.006 0.000 0.719 457 K HN 0.396 nan 8.250 nan 0.000 0.454 458 K N -0.765 119.615 120.400 -0.033 0.000 2.103 458 K HA -0.082 4.238 4.320 0.000 0.000 0.204 458 K C 2.107 178.692 176.600 -0.026 0.000 1.052 458 K CA 1.807 58.077 56.287 -0.027 0.000 0.945 458 K CB -0.043 32.436 32.500 -0.035 0.000 0.722 458 K HN 0.468 nan 8.250 nan 0.000 0.443 459 T N -1.623 112.909 114.554 -0.038 0.000 3.000 459 T HA 0.077 4.427 4.350 0.000 0.000 0.248 459 T C 0.454 175.145 174.700 -0.016 0.000 1.034 459 T CA -0.229 61.851 62.100 -0.033 0.000 1.060 459 T CB 0.284 69.121 68.868 -0.052 0.000 0.983 459 T HN -0.129 nan 8.240 nan 0.000 0.482 460 E N 3.059 123.252 120.200 -0.012 0.000 2.001 460 E HA 0.230 4.580 4.350 0.000 0.000 0.279 460 E C 0.890 177.511 176.600 0.035 0.000 1.045 460 E CA 0.033 56.450 56.400 0.029 0.000 0.833 460 E CB 1.412 31.150 29.700 0.062 0.000 1.077 460 E HN 0.639 nan 8.360 nan 0.000 0.397 461 T N -1.499 113.075 114.554 0.032 0.000 2.976 461 T HA -0.118 4.232 4.350 0.000 0.000 0.257 461 T C 0.762 175.485 174.700 0.038 0.000 1.051 461 T CA 0.140 62.258 62.100 0.029 0.000 1.141 461 T CB -0.027 68.853 68.868 0.021 0.000 0.881 461 T HN 0.282 nan 8.240 nan 0.000 0.461 462 D N 1.520 121.944 120.400 0.041 0.000 2.767 462 D HA 0.325 4.966 4.640 0.000 0.000 0.231 462 D C -0.133 176.203 176.300 0.060 0.000 1.105 462 D CA -0.207 53.819 54.000 0.043 0.000 1.024 462 D CB -0.084 40.736 40.800 0.033 0.000 1.123 462 D HN 0.273 nan 8.370 nan 0.000 0.470 463 M N 0.379 120.023 119.600 0.072 0.000 2.727 463 M HA 0.538 5.018 4.480 0.000 0.000 0.300 463 M C -1.395 174.972 176.300 0.112 0.000 1.246 463 M CA -0.707 54.659 55.300 0.110 0.000 0.835 463 M CB 2.472 35.136 32.600 0.106 0.000 1.755 463 M HN 0.004 nan 8.290 nan 0.000 0.473 464 S N 1.595 117.390 115.700 0.158 0.000 2.535 464 S HA 0.724 5.194 4.470 0.000 0.000 0.272 464 S C -1.754 172.938 174.600 0.154 0.000 1.149 464 S CA -0.786 57.483 58.200 0.115 0.000 0.888 464 S CB 1.459 64.705 63.200 0.078 0.000 1.110 464 S HN 0.771 nan 8.310 nan 0.000 0.463 465 L N 3.109 124.396 121.223 0.106 0.000 2.349 465 L HA 0.449 4.789 4.340 0.000 0.000 0.278 465 L C -0.228 176.663 176.870 0.035 0.000 0.996 465 L CA -0.666 54.238 54.840 0.106 0.000 0.825 465 L CB 1.139 43.306 42.059 0.180 0.000 1.243 465 L HN 0.842 nan 8.230 nan 0.000 0.412 466 H N 6.614 125.597 119.070 -0.144 0.000 3.167 466 H HA -0.009 4.547 4.556 0.000 0.000 0.306 466 H C -1.771 173.493 175.328 -0.108 0.000 0.965 466 H CA -0.615 55.319 56.048 -0.190 0.000 1.408 466 H CB 1.294 30.845 29.762 -0.352 0.000 1.406 466 H HN 0.441 nan 8.280 nan 0.000 0.576 467 P HA -0.210 nan 4.420 nan 0.000 0.216 467 P C 2.106 179.432 177.300 0.044 0.000 1.150 467 P CA 0.735 63.804 63.100 -0.051 0.000 0.843 467 P CB 0.405 32.036 31.700 -0.114 0.000 0.787 468 L N -0.996 120.344 121.223 0.195 0.000 1.970 468 L HA -0.188 4.152 4.340 0.000 0.000 0.212 468 L C 2.366 179.217 176.870 -0.032 0.000 1.071 468 L CA 1.776 56.676 54.840 0.100 0.000 0.751 468 L CB -0.882 41.240 42.059 0.105 0.000 0.889 468 L HN -0.070 nan 8.230 nan 0.000 0.432 469 L N -0.143 121.040 121.223 -0.066 0.000 2.042 469 L HA -0.295 4.045 4.340 0.000 0.000 0.210 469 L C 2.592 179.299 176.870 -0.272 0.000 1.076 469 L CA 1.700 56.382 54.840 -0.264 0.000 0.749 469 L CB -1.361 40.567 42.059 -0.217 0.000 0.893 469 L HN 0.432 nan 8.230 nan 0.000 0.432 470 Q N -0.904 118.879 119.800 -0.028 0.000 2.135 470 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 470 Q C 2.085 178.102 176.000 0.028 0.000 0.981 470 Q CA 1.344 57.192 55.803 0.074 0.000 0.856 470 Q CB 0.135 28.917 28.738 0.074 0.000 0.902 470 Q HN 0.415 nan 8.270 nan 0.000 0.425 471 E N 0.242 120.430 120.200 -0.019 0.000 2.110 471 E HA -0.153 4.197 4.350 0.000 0.000 0.193 471 E C 1.938 178.506 176.600 -0.053 0.000 0.988 471 E CA 0.866 57.252 56.400 -0.023 0.000 0.804 471 E CB -0.085 29.601 29.700 -0.023 0.000 0.745 471 E HN 0.467 nan 8.360 nan 0.000 0.458 472 I N 0.058 120.551 120.570 -0.129 0.000 2.202 472 I HA -0.274 3.896 4.170 0.000 0.000 0.242 472 I C 2.105 178.149 176.117 -0.122 0.000 1.091 472 I CA 0.890 62.088 61.300 -0.170 0.000 1.368 472 I CB -0.309 37.545 38.000 -0.243 0.000 1.058 472 I HN 0.061 nan 8.210 nan 0.000 0.410 473 Y N 1.164 121.438 120.300 -0.043 0.000 2.274 473 Y HA -0.225 4.325 4.550 0.000 0.000 0.290 473 Y C 2.381 178.244 175.900 -0.061 0.000 1.145 473 Y CA 0.600 58.661 58.100 -0.065 0.000 1.203 473 Y CB -1.009 37.433 38.460 -0.029 0.000 0.984 473 Y HN 0.098 nan 8.280 nan 0.000 0.533 474 K N 0.248 120.711 120.400 0.106 0.000 2.007 474 K HA -0.247 4.073 4.320 0.000 0.000 0.231 474 K C 0.250 176.874 176.600 0.039 0.000 1.044 474 K CA 2.377 58.699 56.287 0.059 0.000 0.996 474 K CB -0.273 32.246 32.500 0.032 0.000 0.738 474 K HN 0.192 nan 8.250 nan 0.000 0.447 475 D N 0.628 121.039 120.400 0.018 0.000 2.895 475 D HA 0.142 4.782 4.640 0.000 0.000 0.258 475 D C -0.079 176.236 176.300 0.025 0.000 1.311 475 D CA 0.019 54.037 54.000 0.031 0.000 0.843 475 D CB 0.177 41.008 40.800 0.051 0.000 1.055 475 D HN 0.170 nan 8.370 nan 0.000 0.486 476 L N 0.000 121.215 121.223 -0.013 0.000 2.949 476 L HA 0.000 4.340 4.340 0.000 0.000 0.249 476 L CA 0.000 54.824 54.840 -0.028 0.000 0.813 476 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502