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 3dli_1_C DATA FIRST_RESID 253 DATA SEQUENCE DYYFLFEEKF RGSRELVKAR LRRYIPYFKG CRRVLDIGCG RGEFLELCKE DATA SEQUENCE EGIESIGVDI NEDMIKFCEG KFNVVKSDAI EYLKSLPDKY LDGVMISHFV DATA SEQUENCE EHLDPERLFE LLSLCYSKMK YSSYIVIESP NPTSLYSLIN FYIDPTHKKP DATA SEQUENCE VHPETLKFIL EYLGFRDVKI EFFEECEELT KLAKIDSNTV SEEVIRVINE DATA SEQUENCE NIEKLNRILF GPQDYAIIAK K 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 253 D HA 0.000 nan 4.640 nan 0.000 0.175 253 D C 0.000 176.438 176.300 0.231 0.000 2.045 253 D CA 0.000 54.151 54.000 0.252 0.000 0.868 253 D CB 0.000 40.952 40.800 0.253 0.000 0.688 254 Y N 1.026 121.271 120.300 -0.092 0.000 1.997 254 Y HA -0.378 4.172 4.550 -0.000 0.000 0.265 254 Y C 2.174 177.932 175.900 -0.237 0.000 1.193 254 Y CA 2.254 60.194 58.100 -0.265 0.000 1.106 254 Y CB -0.497 37.583 38.460 -0.633 0.000 0.940 254 Y HN 0.507 nan 8.280 nan 0.000 0.494 255 Y N -1.573 118.770 120.300 0.071 0.000 2.256 255 Y HA -0.238 4.312 4.550 0.000 0.000 0.288 255 Y C 2.172 177.961 175.900 -0.184 0.000 1.155 255 Y CA 1.423 59.434 58.100 -0.148 0.000 1.203 255 Y CB -1.171 37.120 38.460 -0.282 0.000 0.980 255 Y HN 0.134 nan 8.280 nan 0.000 0.530 256 F N -1.368 118.656 119.950 0.123 0.000 2.098 256 F HA -0.161 4.366 4.527 -0.000 0.000 0.294 256 F C 2.105 177.910 175.800 0.007 0.000 1.107 256 F CA 0.770 58.789 58.000 0.032 0.000 1.234 256 F CB -0.992 38.008 39.000 -0.000 0.000 1.002 256 F HN -0.046 nan 8.300 nan 0.000 0.472 257 L N -0.821 120.513 121.223 0.186 0.000 2.042 257 L HA -0.246 4.094 4.340 0.000 0.000 0.210 257 L C 2.301 179.156 176.870 -0.025 0.000 1.076 257 L CA 1.555 56.423 54.840 0.048 0.000 0.749 257 L CB -1.669 40.404 42.059 0.023 0.000 0.893 257 L HN 0.115 nan 8.230 nan 0.000 0.432 258 F N 0.610 120.471 119.950 -0.149 0.000 2.095 258 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 258 F C 2.675 178.488 175.800 0.021 0.000 1.104 258 F CA 2.019 59.962 58.000 -0.095 0.000 1.232 258 F CB -0.053 38.837 39.000 -0.184 0.000 0.987 258 F HN 0.210 nan 8.300 nan 0.000 0.475 259 E N -0.232 120.094 120.200 0.210 0.000 2.072 259 E HA -0.216 4.134 4.350 0.000 0.000 0.191 259 E C 2.219 178.806 176.600 -0.022 0.000 0.985 259 E CA 0.967 57.441 56.400 0.124 0.000 0.801 259 E CB -0.137 29.621 29.700 0.097 0.000 0.750 259 E HN 0.340 nan 8.360 nan 0.000 0.452 260 E N 0.833 121.008 120.200 -0.042 0.000 2.070 260 E HA -0.233 4.117 4.350 0.000 0.000 0.197 260 E C 1.978 178.462 176.600 -0.195 0.000 1.004 260 E CA 1.242 57.591 56.400 -0.084 0.000 0.805 260 E CB -0.070 29.598 29.700 -0.054 0.000 0.744 260 E HN 0.016 nan 8.360 nan 0.000 0.451 261 K N -0.120 120.059 120.400 -0.369 0.000 2.025 261 K HA -0.088 4.232 4.320 0.000 0.000 0.207 261 K C 1.910 178.058 176.600 -0.754 0.000 1.049 261 K CA 1.337 57.226 56.287 -0.664 0.000 0.933 261 K CB -0.420 31.440 32.500 -1.067 0.000 0.714 261 K HN 0.029 nan 8.250 nan 0.000 0.438 262 F N -0.064 119.708 119.950 -0.296 0.000 2.446 262 F HA 0.284 4.811 4.527 -0.000 0.000 0.292 262 F C 2.207 177.943 175.800 -0.106 0.000 1.096 262 F CA 0.320 58.171 58.000 -0.248 0.000 1.438 262 F CB 0.005 38.737 39.000 -0.446 0.000 1.107 262 F HN -0.099 nan 8.300 nan 0.000 0.546 263 R N 0.025 120.561 120.500 0.060 0.000 2.128 263 R HA 0.373 4.713 4.340 0.000 0.000 0.211 263 R C 0.868 177.173 176.300 0.007 0.000 1.067 263 R CA 0.970 57.100 56.100 0.050 0.000 1.010 263 R CB -0.183 30.136 30.300 0.031 0.000 0.922 263 R HN 0.407 nan 8.270 nan 0.000 0.457 264 G N 0.062 108.846 108.800 -0.027 0.000 2.353 264 G HA2 -0.203 3.757 3.960 0.000 0.000 0.615 264 G HA3 -0.203 3.757 3.960 0.000 0.000 0.615 264 G C -0.659 174.224 174.900 -0.029 0.000 1.280 264 G CA -0.324 44.758 45.100 -0.030 0.000 1.000 264 G HN 0.258 nan 8.290 nan 0.000 0.516 265 S N -0.534 115.154 115.700 -0.019 0.000 2.593 265 S HA 0.429 4.899 4.470 0.000 0.000 0.269 265 S C 1.514 176.116 174.600 0.002 0.000 1.334 265 S CA 0.507 58.702 58.200 -0.008 0.000 1.015 265 S CB 1.470 64.669 63.200 -0.002 0.000 0.912 265 S HN 0.867 nan 8.310 nan 0.000 0.541 266 R N 0.674 121.184 120.500 0.017 0.000 2.105 266 R HA -0.119 4.221 4.340 0.000 0.000 0.239 266 R C 1.950 178.270 176.300 0.034 0.000 1.135 266 R CA 1.802 57.922 56.100 0.033 0.000 0.967 266 R CB -0.458 29.887 30.300 0.076 0.000 0.861 266 R HN 0.696 nan 8.270 nan 0.000 0.442 267 E N 0.879 121.097 120.200 0.031 0.000 2.038 267 E HA -0.205 4.145 4.350 0.000 0.000 0.195 267 E C 1.797 178.405 176.600 0.014 0.000 1.000 267 E CA 0.926 57.341 56.400 0.025 0.000 0.803 267 E CB -0.437 29.274 29.700 0.020 0.000 0.750 267 E HN 0.099 nan 8.360 nan 0.000 0.448 268 L N 0.233 121.461 121.223 0.008 0.000 1.989 268 L HA -0.159 4.181 4.340 0.000 0.000 0.211 268 L C 2.163 179.034 176.870 0.002 0.000 1.071 268 L CA 1.443 56.286 54.840 0.005 0.000 0.749 268 L CB -0.548 41.514 42.059 0.004 0.000 0.890 268 L HN 0.039 nan 8.230 nan 0.000 0.431 269 V N -0.378 119.534 119.914 -0.003 0.000 2.332 269 V HA -0.340 3.780 4.120 0.000 0.000 0.248 269 V C 2.600 178.698 176.094 0.007 0.000 1.055 269 V CA 2.115 64.407 62.300 -0.013 0.000 1.038 269 V CB -0.722 31.083 31.823 -0.030 0.000 0.651 269 V HN 0.456 nan 8.190 nan 0.000 0.450 270 K N 0.135 120.544 120.400 0.015 0.000 2.063 270 K HA -0.158 4.162 4.320 0.000 0.000 0.208 270 K C 2.324 178.926 176.600 0.004 0.000 1.048 270 K CA 1.520 57.819 56.287 0.020 0.000 0.928 270 K CB -0.478 32.034 32.500 0.021 0.000 0.713 270 K HN 0.478 nan 8.250 nan 0.000 0.442 271 A N 1.362 124.179 122.820 -0.005 0.000 1.940 271 A HA -0.207 4.113 4.320 0.000 0.000 0.219 271 A C 2.019 179.574 177.584 -0.048 0.000 1.176 271 A CA 1.549 53.573 52.037 -0.021 0.000 0.631 271 A CB -0.368 18.624 19.000 -0.013 0.000 0.814 271 A HN 0.228 nan 8.150 nan 0.000 0.446 272 R N -0.703 119.775 120.500 -0.038 0.000 2.093 272 R HA 0.150 4.490 4.340 0.000 0.000 0.224 272 R C 1.728 177.943 176.300 -0.142 0.000 1.101 272 R CA 1.046 57.102 56.100 -0.073 0.000 0.979 272 R CB -0.297 30.000 30.300 -0.004 0.000 0.877 272 R HN 0.493 nan 8.270 nan 0.000 0.441 273 L N 0.151 121.360 121.223 -0.024 0.000 2.492 273 L HA 0.069 4.409 4.340 0.000 0.000 0.223 273 L C 2.424 179.286 176.870 -0.014 0.000 1.132 273 L CA 0.362 55.247 54.840 0.075 0.000 0.850 273 L CB -0.283 41.934 42.059 0.264 0.000 0.966 273 L HN 0.141 nan 8.230 nan 0.000 0.454 274 R N 1.833 122.287 120.500 -0.076 0.000 2.139 274 R HA -0.216 4.125 4.340 0.000 0.000 0.243 274 R C 2.404 178.622 176.300 -0.137 0.000 1.145 274 R CA 1.810 57.868 56.100 -0.070 0.000 0.976 274 R CB -0.143 30.112 30.300 -0.074 0.000 0.866 274 R HN 0.446 nan 8.270 nan 0.000 0.449 275 R N -1.161 119.132 120.500 -0.345 0.000 2.285 275 R HA -0.119 4.221 4.340 0.000 0.000 0.213 275 R C 0.639 176.760 176.300 -0.299 0.000 1.068 275 R CA 1.238 57.095 56.100 -0.405 0.000 1.004 275 R CB -0.215 29.711 30.300 -0.623 0.000 0.873 275 R HN 0.308 nan 8.270 nan 0.000 0.467 276 Y N 0.395 120.775 120.300 0.134 0.000 2.462 276 Y HA 0.207 4.757 4.550 -0.000 0.000 0.261 276 Y C 1.921 178.102 175.900 0.468 0.000 1.146 276 Y CA -0.930 57.394 58.100 0.374 0.000 1.283 276 Y CB 0.111 38.811 38.460 0.400 0.000 1.090 276 Y HN -0.051 nan 8.280 nan 0.000 0.526 277 I N 1.146 121.938 120.570 0.369 0.000 2.194 277 I HA -0.200 3.970 4.170 0.000 0.000 0.246 277 I C -0.523 175.699 176.117 0.175 0.000 1.093 277 I CA 1.239 62.725 61.300 0.309 0.000 1.355 277 I CB -2.251 35.815 38.000 0.110 0.000 1.046 277 I HN 0.109 nan 8.210 nan 0.000 0.413 278 P HA -0.175 nan 4.420 nan 0.000 0.220 278 P C 1.517 178.614 177.300 -0.338 0.000 1.144 278 P CA 1.449 64.408 63.100 -0.234 0.000 0.800 278 P CB -0.207 31.258 31.700 -0.392 0.000 0.772 279 Y N -2.850 117.327 120.300 -0.206 0.000 2.457 279 Y HA 0.033 4.583 4.550 0.000 0.000 0.292 279 Y C 1.279 176.807 175.900 -0.620 0.000 1.125 279 Y CA 0.543 58.265 58.100 -0.629 0.000 1.254 279 Y CB -0.467 37.400 38.460 -0.987 0.000 1.012 279 Y HN -0.073 nan 8.280 nan 0.000 0.555 280 F N 0.150 120.226 119.950 0.210 0.000 2.683 280 F HA 0.187 4.714 4.527 0.000 0.000 0.306 280 F C 0.705 176.566 175.800 0.102 0.000 1.102 280 F CA -1.089 57.026 58.000 0.192 0.000 1.244 280 F CB -0.160 38.989 39.000 0.248 0.000 1.029 280 F HN -0.245 nan 8.300 nan 0.000 0.545 281 K N 0.595 121.096 120.400 0.168 0.000 2.485 281 K HA 0.328 4.648 4.320 0.000 0.000 0.277 281 K C 1.251 177.905 176.600 0.089 0.000 0.990 281 K CA 0.820 57.165 56.287 0.098 0.000 0.994 281 K CB 0.444 32.966 32.500 0.037 0.000 0.906 281 K HN 0.340 nan 8.250 nan 0.000 0.488 282 G N 2.073 110.914 108.800 0.068 0.000 2.220 282 G HA2 -0.327 3.633 3.960 0.000 0.000 0.269 282 G HA3 -0.327 3.633 3.960 0.000 0.000 0.269 282 G C 0.260 175.200 174.900 0.067 0.000 0.977 282 G CA 0.302 45.435 45.100 0.056 0.000 0.634 282 G HN 0.765 nan 8.290 nan 0.000 0.539 283 C N -0.045 119.318 119.300 0.104 0.000 2.652 283 C HA 0.563 5.023 4.460 0.000 0.000 0.412 283 C C 1.857 176.891 174.990 0.073 0.000 1.294 283 C CA 0.515 59.600 59.018 0.112 0.000 2.127 283 C CB 1.198 29.063 27.740 0.208 0.000 2.691 283 C HN 0.595 nan 8.230 nan 0.000 0.615 284 R N 0.302 120.828 120.500 0.043 0.000 2.394 284 R HA 0.204 4.544 4.340 0.000 0.000 0.220 284 R C 0.475 176.774 176.300 -0.001 0.000 0.887 284 R CA 0.200 56.310 56.100 0.017 0.000 1.034 284 R CB 0.184 30.483 30.300 -0.001 0.000 1.179 284 R HN 0.698 nan 8.270 nan 0.000 0.561 285 R N 1.281 121.772 120.500 -0.016 0.000 2.886 285 R HA 0.281 4.621 4.340 0.000 0.000 0.306 285 R C -1.058 175.262 176.300 0.034 0.000 1.300 285 R CA -0.266 55.803 56.100 -0.051 0.000 1.441 285 R CB 1.883 32.021 30.300 -0.270 0.000 1.328 285 R HN -0.105 nan 8.270 nan 0.000 0.629 286 V N 1.986 121.956 119.914 0.094 0.000 2.607 286 V HA 0.212 4.332 4.120 0.000 0.000 0.289 286 V C -0.075 176.085 176.094 0.110 0.000 1.053 286 V CA -0.689 61.702 62.300 0.151 0.000 0.996 286 V CB 1.530 33.463 31.823 0.184 0.000 0.995 286 V HN 0.274 nan 8.190 nan 0.000 0.476 287 L N 4.149 125.435 121.223 0.105 0.000 2.287 287 L HA 0.584 4.924 4.340 0.000 0.000 0.287 287 L C -0.572 176.272 176.870 -0.043 0.000 1.022 287 L CA -0.080 54.793 54.840 0.056 0.000 0.814 287 L CB 1.291 43.411 42.059 0.103 0.000 1.217 287 L HN 0.713 nan 8.230 nan 0.000 0.420 288 D N 5.369 125.726 120.400 -0.072 0.000 2.454 288 D HA 0.311 4.951 4.640 0.000 0.000 0.225 288 D C -0.418 175.747 176.300 -0.225 0.000 1.081 288 D CA -0.128 53.781 54.000 -0.153 0.000 0.864 288 D CB 0.378 41.198 40.800 0.033 0.000 1.040 288 D HN 0.480 nan 8.370 nan 0.000 0.517 289 I N 2.960 123.342 120.570 -0.313 0.000 2.416 289 I HA 0.313 4.483 4.170 0.000 0.000 0.288 289 I C 1.319 177.089 176.117 -0.579 0.000 1.051 289 I CA -0.339 60.669 61.300 -0.487 0.000 1.375 289 I CB 1.188 38.834 38.000 -0.590 0.000 1.407 289 I HN 0.696 nan 8.210 nan 0.000 0.516 290 G N 4.947 113.424 108.800 -0.539 0.000 2.353 290 G HA2 -0.261 3.699 3.960 0.000 0.000 0.294 290 G HA3 -0.261 3.699 3.960 0.000 0.000 0.294 290 G C 0.821 175.658 174.900 -0.106 0.000 1.077 290 G CA 0.093 45.051 45.100 -0.238 0.000 1.098 290 G HN 1.016 nan 8.290 nan 0.000 0.511 291 C N -0.637 118.599 119.300 -0.106 0.000 2.409 291 C HA 0.379 4.839 4.460 0.000 0.000 0.288 291 C C 2.790 177.776 174.990 -0.006 0.000 1.395 291 C CA 0.432 59.418 59.018 -0.053 0.000 1.792 291 C CB -1.440 26.273 27.740 -0.044 0.000 1.847 291 C HN 2.500 nan 8.230 nan 0.000 0.534 292 G N 1.481 110.281 108.800 0.000 0.000 2.634 292 G HA2 -0.361 3.599 3.960 0.000 0.000 0.309 292 G HA3 -0.361 3.599 3.960 0.000 0.000 0.309 292 G C 0.515 175.446 174.900 0.052 0.000 1.265 292 G CA 0.657 45.755 45.100 -0.002 0.000 0.998 292 G HN 0.612 nan 8.290 nan 0.000 0.551 293 R N 1.828 122.341 120.500 0.022 0.000 2.404 293 R HA 0.428 4.768 4.340 0.000 0.000 0.236 293 R C 1.761 178.199 176.300 0.229 0.000 1.044 293 R CA 1.014 57.141 56.100 0.044 0.000 1.133 293 R CB -0.495 29.702 30.300 -0.173 0.000 1.142 293 R HN 1.955 nan 8.270 nan 0.000 0.512 294 G N 1.365 110.239 108.800 0.123 0.000 2.283 294 G HA2 -0.352 3.608 3.960 0.000 0.000 0.280 294 G HA3 -0.352 3.608 3.960 0.000 0.000 0.280 294 G C 0.459 175.243 174.900 -0.193 0.000 1.029 294 G CA 0.662 45.720 45.100 -0.069 0.000 0.840 294 G HN 0.448 nan 8.290 nan 0.000 0.505 295 E N -1.232 118.949 120.200 -0.032 0.000 2.106 295 E HA 0.025 4.375 4.350 0.000 0.000 0.192 295 E C 1.895 178.461 176.600 -0.057 0.000 0.984 295 E CA 1.255 57.646 56.400 -0.015 0.000 0.806 295 E CB -0.145 29.574 29.700 0.032 0.000 0.750 295 E HN 0.618 nan 8.360 nan 0.000 0.458 296 F N 0.742 120.579 119.950 -0.188 0.000 2.259 296 F HA -0.006 4.521 4.527 -0.000 0.000 0.298 296 F C 1.536 177.163 175.800 -0.288 0.000 1.088 296 F CA 0.901 58.783 58.000 -0.198 0.000 1.358 296 F CB 0.047 38.931 39.000 -0.193 0.000 1.040 296 F HN -0.064 nan 8.300 nan 0.000 0.505 297 L N 0.022 120.966 121.223 -0.464 0.000 1.994 297 L HA -0.220 4.120 4.340 0.000 0.000 0.208 297 L C 2.506 178.919 176.870 -0.761 0.000 1.071 297 L CA 2.017 56.418 54.840 -0.732 0.000 0.745 297 L CB -1.015 40.373 42.059 -1.119 0.000 0.892 297 L HN 0.161 nan 8.230 nan 0.000 0.431 298 E N 0.576 120.272 120.200 -0.839 0.000 2.097 298 E HA -0.267 4.083 4.350 0.000 0.000 0.196 298 E C 2.387 178.911 176.600 -0.127 0.000 1.000 298 E CA 1.352 57.638 56.400 -0.190 0.000 0.804 298 E CB -0.074 29.671 29.700 0.073 0.000 0.740 298 E HN 0.394 nan 8.360 nan 0.000 0.454 299 L N -0.009 121.076 121.223 -0.231 0.000 2.017 299 L HA -0.250 4.090 4.340 0.000 0.000 0.208 299 L C 2.709 179.427 176.870 -0.253 0.000 1.073 299 L CA 1.185 55.900 54.840 -0.208 0.000 0.745 299 L CB -0.261 41.665 42.059 -0.222 0.000 0.894 299 L HN 0.420 nan 8.230 nan 0.000 0.432 300 C N -0.574 118.463 119.300 -0.438 0.000 2.425 300 C HA -0.192 4.268 4.460 0.000 0.000 0.277 300 C C 2.802 177.691 174.990 -0.167 0.000 1.280 300 C CA 0.782 59.583 59.018 -0.361 0.000 1.744 300 C CB -0.714 26.712 27.740 -0.522 0.000 1.989 300 C HN 0.430 nan 8.230 nan 0.000 0.491 301 K N 0.798 121.129 120.400 -0.116 0.000 2.103 301 K HA -0.187 4.133 4.320 0.000 0.000 0.207 301 K C 1.777 178.373 176.600 -0.006 0.000 1.048 301 K CA 1.500 57.787 56.287 0.001 0.000 0.930 301 K CB -0.114 32.467 32.500 0.135 0.000 0.716 301 K HN 0.566 nan 8.250 nan 0.000 0.444 302 E N -0.277 119.907 120.200 -0.027 0.000 2.285 302 E HA -0.138 4.212 4.350 0.000 0.000 0.194 302 E C 0.957 177.540 176.600 -0.027 0.000 0.997 302 E CA 0.673 57.061 56.400 -0.019 0.000 0.845 302 E CB 0.278 29.966 29.700 -0.021 0.000 0.782 302 E HN 0.182 nan 8.360 nan 0.000 0.491 303 E N -0.755 119.418 120.200 -0.044 0.000 2.465 303 E HA 0.110 4.460 4.350 0.000 0.000 0.195 303 E C 0.659 177.249 176.600 -0.017 0.000 1.028 303 E CA 0.402 56.785 56.400 -0.030 0.000 0.899 303 E CB 0.433 30.113 29.700 -0.034 0.000 1.032 303 E HN 0.240 nan 8.360 nan 0.000 0.468 304 G N 0.764 109.554 108.800 -0.016 0.000 2.175 304 G HA2 -0.317 3.643 3.960 0.000 0.000 0.265 304 G HA3 -0.317 3.643 3.960 0.000 0.000 0.265 304 G C 0.261 175.160 174.900 -0.001 0.000 0.979 304 G CA 0.511 45.608 45.100 -0.004 0.000 0.663 304 G HN 0.333 nan 8.290 nan 0.000 0.533 305 I N 0.664 121.224 120.570 -0.017 0.000 2.416 305 I HA 0.339 4.509 4.170 0.000 0.000 0.288 305 I C 0.483 176.586 176.117 -0.023 0.000 1.051 305 I CA -0.534 60.763 61.300 -0.007 0.000 1.375 305 I CB 1.167 39.157 38.000 -0.018 0.000 1.407 305 I HN 0.011 nan 8.210 nan 0.000 0.516 306 E N 5.347 125.551 120.200 0.008 0.000 2.194 306 E HA 0.404 4.754 4.350 0.000 0.000 0.284 306 E C -0.905 175.703 176.600 0.013 0.000 1.035 306 E CA -0.096 56.310 56.400 0.010 0.000 0.836 306 E CB 0.892 30.605 29.700 0.022 0.000 1.070 306 E HN 0.623 nan 8.360 nan 0.000 0.401 307 S N 3.240 118.940 115.700 0.001 0.000 2.550 307 S HA 0.645 5.115 4.470 0.000 0.000 0.270 307 S C -0.702 173.910 174.600 0.020 0.000 1.145 307 S CA -0.970 57.238 58.200 0.013 0.000 0.852 307 S CB 0.638 63.826 63.200 -0.020 0.000 1.119 307 S HN 0.364 nan 8.310 nan 0.000 0.465 308 I N 1.293 121.883 120.570 0.034 0.000 2.530 308 I HA 0.681 4.851 4.170 0.000 0.000 0.297 308 I C 0.631 176.712 176.117 -0.060 0.000 1.011 308 I CA -0.867 60.439 61.300 0.010 0.000 1.107 308 I CB 2.200 40.227 38.000 0.046 0.000 1.285 308 I HN 0.931 nan 8.210 nan 0.000 0.436 309 G N 3.871 112.622 108.800 -0.081 0.000 2.417 309 G HA2 0.707 4.667 3.960 0.000 0.000 0.334 309 G HA3 0.707 4.667 3.960 0.000 0.000 0.334 309 G C -0.900 173.877 174.900 -0.206 0.000 1.150 309 G CA -0.504 44.522 45.100 -0.124 0.000 0.923 309 G HN 0.531 nan 8.290 nan 0.000 0.485 310 V N -1.366 118.398 119.914 -0.250 0.000 2.925 310 V HA 0.848 4.968 4.120 0.000 0.000 0.311 310 V C -1.268 174.723 176.094 -0.171 0.000 1.104 310 V CA -1.050 61.088 62.300 -0.269 0.000 0.954 310 V CB 2.180 33.749 31.823 -0.423 0.000 1.022 310 V HN 0.724 nan 8.190 nan 0.000 0.427 311 D N 1.366 121.711 120.400 -0.091 0.000 2.609 311 D HA 0.439 5.079 4.640 0.000 0.000 0.239 311 D C -0.141 176.162 176.300 0.006 0.000 1.229 311 D CA -0.517 53.465 54.000 -0.029 0.000 0.808 311 D CB 3.376 44.170 40.800 -0.010 0.000 1.448 311 D HN 0.628 nan 8.370 nan 0.000 0.433 312 I N 1.137 121.725 120.570 0.030 0.000 3.783 312 I HA 0.025 4.195 4.170 0.000 0.000 0.310 312 I C 0.513 176.632 176.117 0.004 0.000 1.274 312 I CA 0.010 61.327 61.300 0.028 0.000 1.294 312 I CB 0.232 38.257 38.000 0.042 0.000 1.051 312 I HN 0.159 nan 8.210 nan 0.000 0.435 313 N N 1.420 120.110 118.700 -0.015 0.000 2.444 313 N HA -0.061 4.679 4.740 0.000 0.000 0.271 313 N C 0.856 176.390 175.510 0.040 0.000 1.069 313 N CA 0.382 53.421 53.050 -0.018 0.000 0.965 313 N CB 1.585 40.021 38.487 -0.085 0.000 1.092 313 N HN 0.099 nan 8.380 nan 0.000 0.476 314 E N 2.964 123.200 120.200 0.060 0.000 2.038 314 E HA -0.187 4.163 4.350 0.000 0.000 0.195 314 E C 0.491 177.176 176.600 0.141 0.000 1.000 314 E CA 1.812 58.265 56.400 0.088 0.000 0.803 314 E CB 0.037 29.788 29.700 0.084 0.000 0.750 314 E HN 0.620 nan 8.360 nan 0.000 0.448 315 D N -0.584 119.924 120.400 0.181 0.000 2.218 315 D HA -0.157 4.483 4.640 0.000 0.000 0.204 315 D C 1.797 178.371 176.300 0.456 0.000 0.976 315 D CA 0.963 55.158 54.000 0.325 0.000 0.853 315 D CB -0.089 40.957 40.800 0.410 0.000 0.939 315 D HN 0.259 nan 8.370 nan 0.000 0.481 316 M N 0.477 120.234 119.600 0.263 0.000 2.193 316 M HA -0.035 4.445 4.480 0.000 0.000 0.265 316 M C 1.914 178.390 176.300 0.294 0.000 1.071 316 M CA 0.656 56.115 55.300 0.264 0.000 1.140 316 M CB -0.154 32.471 32.600 0.042 0.000 1.369 316 M HN -0.110 nan 8.290 nan 0.000 0.423 317 I N -0.056 120.630 120.570 0.193 0.000 2.226 317 I HA -0.293 3.877 4.170 0.000 0.000 0.245 317 I C 1.969 178.196 176.117 0.184 0.000 1.100 317 I CA 1.418 62.815 61.300 0.162 0.000 1.374 317 I CB -1.089 36.970 38.000 0.099 0.000 1.057 317 I HN 0.332 nan 8.210 nan 0.000 0.413 318 K N 0.044 120.560 120.400 0.194 0.000 2.063 318 K HA -0.235 4.085 4.320 0.000 0.000 0.208 318 K C 2.142 178.835 176.600 0.155 0.000 1.048 318 K CA 1.516 57.895 56.287 0.153 0.000 0.928 318 K CB -0.414 32.181 32.500 0.158 0.000 0.713 318 K HN 0.137 nan 8.250 nan 0.000 0.442 319 F N 1.198 121.228 119.950 0.133 0.000 2.171 319 F HA -0.278 4.249 4.527 -0.000 0.000 0.300 319 F C 2.056 177.919 175.800 0.106 0.000 1.090 319 F CA 1.245 59.306 58.000 0.102 0.000 1.293 319 F CB -0.115 39.004 39.000 0.198 0.000 1.013 319 F HN 0.022 nan 8.300 nan 0.000 0.486 320 C N 1.117 120.595 119.300 0.296 0.000 2.576 320 C HA -0.108 4.352 4.460 0.000 0.000 0.281 320 C C 2.618 177.655 174.990 0.080 0.000 1.292 320 C CA 0.801 59.992 59.018 0.289 0.000 1.697 320 C CB -1.253 26.733 27.740 0.411 0.000 2.109 320 C HN 0.607 nan 8.230 nan 0.000 0.497 321 E N 1.520 121.763 120.200 0.071 0.000 2.354 321 E HA -0.265 4.085 4.350 0.000 0.000 0.214 321 E C 1.953 178.507 176.600 -0.078 0.000 1.072 321 E CA 1.872 58.280 56.400 0.013 0.000 0.855 321 E CB -0.801 28.911 29.700 0.020 0.000 0.742 321 E HN 0.694 nan 8.360 nan 0.000 0.475 322 G N 1.461 110.166 108.800 -0.158 0.000 2.453 322 G HA2 -0.238 3.722 3.960 0.000 0.000 0.215 322 G HA3 -0.238 3.722 3.960 0.000 0.000 0.215 322 G C 1.561 176.283 174.900 -0.298 0.000 1.201 322 G CA 0.944 45.914 45.100 -0.217 0.000 0.784 322 G HN 0.203 nan 8.290 nan 0.000 0.545 323 K N -0.881 119.198 120.400 -0.535 0.000 2.361 323 K HA 0.284 4.604 4.320 0.000 0.000 0.194 323 K C -0.423 175.667 176.600 -0.850 0.000 1.032 323 K CA -0.073 55.731 56.287 -0.805 0.000 1.048 323 K CB 0.303 32.045 32.500 -1.263 0.000 0.842 323 K HN 0.370 nan 8.250 nan 0.000 0.526 324 F N 0.385 120.322 119.950 -0.023 0.000 2.620 324 F HA 0.324 4.851 4.527 -0.000 0.000 0.320 324 F C -0.252 175.546 175.800 -0.004 0.000 1.069 324 F CA -1.620 56.374 58.000 -0.010 0.000 0.953 324 F CB 0.893 39.895 39.000 0.003 0.000 1.322 324 F HN -0.209 nan 8.300 nan 0.000 0.479 325 N N 2.158 120.984 118.700 0.211 0.000 2.422 325 N HA 0.490 5.230 4.740 0.000 0.000 0.264 325 N C -0.873 174.697 175.510 0.099 0.000 1.063 325 N CA -0.195 52.925 53.050 0.117 0.000 0.959 325 N CB 1.760 40.302 38.487 0.092 0.000 1.087 325 N HN 0.556 nan 8.380 nan 0.000 0.483 326 V N -1.397 118.561 119.914 0.072 0.000 3.188 326 V HA 0.822 4.942 4.120 0.000 0.000 0.305 326 V C -0.426 175.672 176.094 0.007 0.000 1.232 326 V CA -1.072 61.244 62.300 0.027 0.000 1.043 326 V CB 1.819 33.682 31.823 0.067 0.000 1.068 326 V HN 0.402 nan 8.190 nan 0.000 0.439 327 V N -0.645 119.241 119.914 -0.047 0.000 2.888 327 V HA 0.663 4.783 4.120 0.000 0.000 0.309 327 V C -0.710 175.369 176.094 -0.024 0.000 1.114 327 V CA -0.720 61.569 62.300 -0.017 0.000 0.940 327 V CB 1.922 33.748 31.823 0.005 0.000 1.021 327 V HN 1.245 nan 8.190 nan 0.000 0.426 328 K N 3.553 123.965 120.400 0.020 0.000 2.284 328 K HA 0.709 5.029 4.320 0.000 0.000 0.287 328 K C -0.347 176.276 176.600 0.038 0.000 1.081 328 K CA 0.607 56.910 56.287 0.026 0.000 0.910 328 K CB 0.764 33.289 32.500 0.042 0.000 1.088 328 K HN 1.372 nan 8.250 nan 0.000 0.478 329 S N 1.748 117.468 115.700 0.032 0.000 2.633 329 S HA 0.048 4.518 4.470 0.000 0.000 0.271 329 S C -1.325 173.315 174.600 0.068 0.000 1.112 329 S CA -1.217 57.022 58.200 0.064 0.000 0.828 329 S CB 0.738 64.005 63.200 0.113 0.000 1.086 329 S HN 0.660 nan 8.310 nan 0.000 0.461 330 D N 0.736 121.190 120.400 0.090 0.000 2.443 330 D HA 0.570 5.210 4.640 0.000 0.000 0.239 330 D C 1.409 177.784 176.300 0.124 0.000 1.136 330 D CA 0.534 54.600 54.000 0.110 0.000 0.879 330 D CB 1.223 42.084 40.800 0.101 0.000 1.195 330 D HN 0.806 nan 8.370 nan 0.000 0.443 331 A N 4.532 127.431 122.820 0.131 0.000 1.902 331 A HA -0.149 4.171 4.320 0.000 0.000 0.217 331 A C 2.180 179.844 177.584 0.135 0.000 1.181 331 A CA 0.937 53.024 52.037 0.084 0.000 0.623 331 A CB -0.582 18.407 19.000 -0.018 0.000 0.818 331 A HN 0.734 nan 8.150 nan 0.000 0.443 332 I N 0.136 120.789 120.570 0.139 0.000 2.208 332 I HA -0.206 3.964 4.170 0.000 0.000 0.245 332 I C 2.341 178.517 176.117 0.099 0.000 1.097 332 I CA 1.473 62.842 61.300 0.115 0.000 1.363 332 I CB -1.395 36.670 38.000 0.108 0.000 1.051 332 I HN 0.340 nan 8.210 nan 0.000 0.413 333 E N 0.078 120.341 120.200 0.105 0.000 2.072 333 E HA -0.233 4.117 4.350 0.000 0.000 0.191 333 E C 2.099 178.755 176.600 0.092 0.000 0.985 333 E CA 1.116 57.567 56.400 0.085 0.000 0.801 333 E CB -0.663 29.088 29.700 0.084 0.000 0.750 333 E HN 0.557 nan 8.360 nan 0.000 0.452 334 Y N 1.365 121.675 120.300 0.017 0.000 2.145 334 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 334 Y C 2.262 178.166 175.900 0.007 0.000 1.145 334 Y CA 1.392 59.498 58.100 0.009 0.000 1.148 334 Y CB -0.420 38.043 38.460 0.005 0.000 0.981 334 Y HN -0.064 nan 8.280 nan 0.000 0.507 335 L N 0.316 121.597 121.223 0.097 0.000 2.013 335 L HA -0.322 4.018 4.340 0.000 0.000 0.212 335 L C 2.326 179.150 176.870 -0.076 0.000 1.073 335 L CA 2.136 56.984 54.840 0.014 0.000 0.753 335 L CB -0.535 41.571 42.059 0.078 0.000 0.890 335 L HN 0.182 nan 8.230 nan 0.000 0.432 336 K N -0.468 119.905 120.400 -0.044 0.000 2.360 336 K HA -0.116 4.204 4.320 0.000 0.000 0.201 336 K C 1.866 178.401 176.600 -0.107 0.000 1.046 336 K CA 1.372 57.627 56.287 -0.053 0.000 0.945 336 K CB -0.215 32.276 32.500 -0.016 0.000 0.750 336 K HN 0.347 nan 8.250 nan 0.000 0.464 337 S N 0.383 115.977 115.700 -0.177 0.000 2.671 337 S HA 0.128 4.598 4.470 0.000 0.000 0.220 337 S C 0.336 174.754 174.600 -0.304 0.000 0.951 337 S CA -0.454 57.614 58.200 -0.220 0.000 0.932 337 S CB -0.324 62.732 63.200 -0.240 0.000 0.777 337 S HN 0.056 nan 8.310 nan 0.000 0.508 338 L N 1.422 122.469 121.223 -0.295 0.000 2.319 338 L HA 0.665 5.005 4.340 0.000 0.000 0.267 338 L C -2.424 174.292 176.870 -0.258 0.000 1.011 338 L CA -2.881 51.744 54.840 -0.358 0.000 0.818 338 L CB 1.539 43.419 42.059 -0.299 0.000 1.316 338 L HN -0.060 nan 8.230 nan 0.000 0.432 339 P HA 0.176 nan 4.420 nan 0.000 0.278 339 P C -1.316 175.950 177.300 -0.057 0.000 1.258 339 P CA -0.521 62.482 63.100 -0.162 0.000 0.811 339 P CB 0.797 32.397 31.700 -0.167 0.000 1.063 340 D N 0.570 120.948 120.400 -0.036 0.000 2.362 340 D HA 0.078 4.718 4.640 0.000 0.000 0.242 340 D C 0.276 176.569 176.300 -0.012 0.000 1.132 340 D CA 0.365 54.344 54.000 -0.035 0.000 0.907 340 D CB 0.017 40.787 40.800 -0.049 0.000 1.195 340 D HN 0.285 nan 8.370 nan 0.000 0.429 341 K N 0.674 121.034 120.400 -0.067 0.000 3.257 341 K HA -0.281 4.039 4.320 0.000 0.000 0.270 341 K C -0.288 176.338 176.600 0.045 0.000 0.984 341 K CA 0.237 56.474 56.287 -0.084 0.000 0.739 341 K CB -1.258 31.184 32.500 -0.097 0.000 1.351 341 K HN 0.514 nan 8.250 nan 0.000 0.463 342 Y N 0.125 120.383 120.300 -0.070 0.000 2.576 342 Y HA 0.257 4.807 4.550 -0.000 0.000 0.282 342 Y C 0.672 176.570 175.900 -0.003 0.000 1.139 342 Y CA 0.025 58.107 58.100 -0.031 0.000 1.265 342 Y CB 0.595 39.035 38.460 -0.032 0.000 1.376 342 Y HN 0.124 nan 8.280 nan 0.000 0.511 343 L N 2.024 123.222 121.223 -0.041 0.000 2.456 343 L HA 0.025 4.365 4.340 0.000 0.000 0.272 343 L C 1.066 177.905 176.870 -0.052 0.000 1.189 343 L CA 0.274 55.074 54.840 -0.068 0.000 0.846 343 L CB 0.322 42.423 42.059 0.071 0.000 1.111 343 L HN 0.239 nan 8.230 nan 0.000 0.475 344 D N 0.828 121.217 120.400 -0.019 0.000 2.333 344 D HA 0.152 4.792 4.640 0.000 0.000 0.208 344 D C 0.502 176.894 176.300 0.154 0.000 0.984 344 D CA 0.640 54.667 54.000 0.045 0.000 0.873 344 D CB 0.793 41.627 40.800 0.056 0.000 0.935 344 D HN 0.715 nan 8.370 nan 0.000 0.521 345 G N -0.967 107.964 108.800 0.218 0.000 2.355 345 G HA2 0.386 4.346 3.960 0.000 0.000 0.296 345 G HA3 0.386 4.346 3.960 0.000 0.000 0.296 345 G C -1.912 173.213 174.900 0.374 0.000 1.507 345 G CA -0.555 44.770 45.100 0.375 0.000 0.823 345 G HN -0.072 nan 8.290 nan 0.000 0.569 346 V N 0.929 121.092 119.914 0.416 0.000 2.577 346 V HA 0.724 4.844 4.120 0.000 0.000 0.303 346 V C -0.484 175.675 176.094 0.109 0.000 1.042 346 V CA -0.611 61.805 62.300 0.193 0.000 0.872 346 V CB 1.729 33.617 31.823 0.109 0.000 0.998 346 V HN 0.932 nan 8.190 nan 0.000 0.423 347 M N 6.875 126.355 119.600 -0.199 0.000 2.243 347 M HA 0.671 5.151 4.480 0.000 0.000 0.324 347 M C -1.270 174.795 176.300 -0.393 0.000 1.031 347 M CA -0.079 54.930 55.300 -0.484 0.000 0.949 347 M CB 1.177 32.970 32.600 -1.345 0.000 1.615 347 M HN 0.537 nan 8.290 nan 0.000 0.430 348 I N 3.566 123.958 120.570 -0.297 0.000 2.537 348 I HA 0.308 4.478 4.170 0.000 0.000 0.276 348 I C -0.581 175.451 176.117 -0.142 0.000 1.063 348 I CA -0.505 60.677 61.300 -0.197 0.000 1.144 348 I CB 1.344 39.286 38.000 -0.096 0.000 1.252 348 I HN 0.658 nan 8.210 nan 0.000 0.480 349 S N 5.034 120.666 115.700 -0.113 0.000 2.437 349 S HA 0.338 4.808 4.470 0.000 0.000 0.305 349 S C 0.553 175.283 174.600 0.217 0.000 1.109 349 S CA -0.160 58.052 58.200 0.021 0.000 1.099 349 S CB 0.195 63.389 63.200 -0.011 0.000 1.004 349 S HN 0.733 nan 8.310 nan 0.000 0.475 350 H N 2.830 121.913 119.070 0.021 0.000 2.527 350 H HA -0.210 4.346 4.556 -0.000 0.000 0.321 350 H C -0.239 175.235 175.328 0.244 0.000 1.092 350 H CA 1.159 57.263 56.048 0.092 0.000 1.118 350 H CB -1.083 28.748 29.762 0.115 0.000 1.536 350 H HN 0.739 nan 8.280 nan 0.000 0.407 351 F N -0.064 119.940 119.950 0.089 0.000 2.577 351 F HA 0.017 4.544 4.527 0.000 0.000 0.282 351 F C 2.018 177.864 175.800 0.078 0.000 0.957 351 F CA 0.540 58.610 58.000 0.117 0.000 1.168 351 F CB -0.166 38.855 39.000 0.034 0.000 0.958 351 F HN 0.027 nan 8.300 nan 0.000 0.702 352 V N 0.449 120.408 119.914 0.074 0.000 2.688 352 V HA -0.194 3.926 4.120 0.000 0.000 0.256 352 V C 2.023 178.043 176.094 -0.124 0.000 1.084 352 V CA 2.170 64.454 62.300 -0.027 0.000 1.103 352 V CB -1.121 30.733 31.823 0.051 0.000 0.688 352 V HN 0.594 nan 8.190 nan 0.000 0.480 353 E N -0.090 120.006 120.200 -0.173 0.000 2.285 353 E HA -0.201 4.149 4.350 0.000 0.000 0.194 353 E C 1.543 177.976 176.600 -0.278 0.000 0.997 353 E CA 1.243 57.509 56.400 -0.222 0.000 0.845 353 E CB -0.756 28.726 29.700 -0.362 0.000 0.782 353 E HN 0.782 nan 8.360 nan 0.000 0.491 354 H N 0.308 119.247 119.070 -0.218 0.000 2.536 354 H HA 0.283 4.839 4.556 -0.000 0.000 0.276 354 H C -0.066 175.057 175.328 -0.343 0.000 1.019 354 H CA -0.065 55.838 56.048 -0.241 0.000 1.159 354 H CB 0.250 29.826 29.762 -0.310 0.000 1.373 354 H HN 0.102 nan 8.280 nan 0.000 0.584 355 L N 1.058 122.144 121.223 -0.227 0.000 2.333 355 L HA 0.246 4.586 4.340 0.000 0.000 0.269 355 L C -0.354 176.473 176.870 -0.072 0.000 1.010 355 L CA -0.918 53.804 54.840 -0.197 0.000 0.818 355 L CB 1.957 43.866 42.059 -0.249 0.000 1.306 355 L HN -0.099 nan 8.230 nan 0.000 0.430 356 D N 4.314 124.694 120.400 -0.034 0.000 2.401 356 D HA 0.135 4.775 4.640 0.000 0.000 0.254 356 D C -1.830 174.481 176.300 0.018 0.000 1.192 356 D CA -1.304 52.696 54.000 0.001 0.000 0.885 356 D CB 1.377 42.185 40.800 0.013 0.000 1.147 356 D HN 0.341 nan 8.370 nan 0.000 0.478 357 P HA -0.198 nan 4.420 nan 0.000 0.217 357 P C 0.392 177.722 177.300 0.051 0.000 1.158 357 P CA 1.475 64.593 63.100 0.031 0.000 0.887 357 P CB 0.114 31.825 31.700 0.019 0.000 0.792 358 E N -1.360 118.867 120.200 0.044 0.000 2.516 358 E HA -0.057 4.293 4.350 0.000 0.000 0.199 358 E C 1.533 178.187 176.600 0.090 0.000 1.069 358 E CA 0.436 56.869 56.400 0.055 0.000 0.876 358 E CB -0.268 29.453 29.700 0.034 0.000 0.843 358 E HN 0.308 nan 8.360 nan 0.000 0.530 359 R N -0.610 119.946 120.500 0.094 0.000 2.373 359 R HA 0.149 4.489 4.340 0.000 0.000 0.221 359 R C 1.639 178.023 176.300 0.139 0.000 0.893 359 R CA -0.164 56.005 56.100 0.114 0.000 1.049 359 R CB 0.082 30.436 30.300 0.090 0.000 1.119 359 R HN 0.084 nan 8.270 nan 0.000 0.535 360 L N 0.890 122.194 121.223 0.135 0.000 2.012 360 L HA -0.156 4.184 4.340 0.000 0.000 0.210 360 L C 1.951 178.921 176.870 0.166 0.000 1.073 360 L CA 1.764 56.687 54.840 0.139 0.000 0.748 360 L CB -0.502 41.630 42.059 0.121 0.000 0.891 360 L HN 0.056 nan 8.230 nan 0.000 0.431 361 F N 0.483 120.473 119.950 0.065 0.000 2.095 361 F HA -0.245 4.282 4.527 0.000 0.000 0.298 361 F C 2.538 178.392 175.800 0.090 0.000 1.104 361 F CA 2.144 60.188 58.000 0.074 0.000 1.232 361 F CB -0.365 38.669 39.000 0.056 0.000 0.987 361 F HN 0.314 nan 8.300 nan 0.000 0.475 362 E N 0.176 120.488 120.200 0.186 0.000 2.049 362 E HA -0.301 4.049 4.350 0.000 0.000 0.198 362 E C 2.263 178.876 176.600 0.022 0.000 1.007 362 E CA 1.634 58.093 56.400 0.098 0.000 0.809 362 E CB -0.504 29.282 29.700 0.144 0.000 0.749 362 E HN 0.432 nan 8.360 nan 0.000 0.450 363 L N 0.966 122.229 121.223 0.067 0.000 1.997 363 L HA -0.255 4.085 4.340 0.000 0.000 0.216 363 L C 2.287 179.181 176.870 0.039 0.000 1.074 363 L CA 1.847 56.734 54.840 0.077 0.000 0.763 363 L CB -0.442 41.694 42.059 0.129 0.000 0.890 363 L HN 0.248 nan 8.230 nan 0.000 0.434 364 L N -0.919 120.300 121.223 -0.008 0.000 2.141 364 L HA -0.143 4.197 4.340 0.000 0.000 0.209 364 L C 2.643 179.520 176.870 0.011 0.000 1.094 364 L CA 1.243 56.077 54.840 -0.010 0.000 0.763 364 L CB -0.937 41.088 42.059 -0.057 0.000 0.908 364 L HN 0.529 nan 8.230 nan 0.000 0.437 365 S N 0.133 115.732 115.700 -0.169 0.000 2.383 365 S HA -0.128 4.342 4.470 0.000 0.000 0.227 365 S C 1.975 176.600 174.600 0.041 0.000 1.026 365 S CA 0.691 58.808 58.200 -0.138 0.000 0.981 365 S CB -0.643 62.366 63.200 -0.319 0.000 0.818 365 S HN 0.333 nan 8.310 nan 0.000 0.472 366 L N 0.764 122.006 121.223 0.032 0.000 2.083 366 L HA -0.108 4.232 4.340 0.000 0.000 0.209 366 L C 2.881 179.804 176.870 0.088 0.000 1.083 366 L CA 1.112 55.987 54.840 0.058 0.000 0.752 366 L CB -0.735 41.355 42.059 0.053 0.000 0.899 366 L HN 0.457 nan 8.230 nan 0.000 0.433 367 C N -1.374 118.002 119.300 0.127 0.000 2.429 367 C HA -0.243 4.217 4.460 0.000 0.000 0.277 367 C C 2.693 177.808 174.990 0.208 0.000 1.262 367 C CA 0.669 59.788 59.018 0.169 0.000 1.733 367 C CB -0.820 27.032 27.740 0.187 0.000 2.010 367 C HN 0.542 nan 8.230 nan 0.000 0.483 368 Y N 1.990 122.379 120.300 0.149 0.000 2.128 368 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 368 Y C 2.645 178.431 175.900 -0.190 0.000 1.154 368 Y CA 2.152 60.184 58.100 -0.113 0.000 1.149 368 Y CB -0.513 37.812 38.460 -0.225 0.000 0.976 368 Y HN 0.257 nan 8.280 nan 0.000 0.505 369 S N 0.213 115.891 115.700 -0.037 0.000 2.356 369 S HA -0.164 4.306 4.470 0.000 0.000 0.223 369 S C 1.720 176.229 174.600 -0.152 0.000 1.032 369 S CA 1.498 59.633 58.200 -0.107 0.000 1.005 369 S CB -0.239 62.964 63.200 0.004 0.000 0.867 369 S HN 0.330 nan 8.310 nan 0.000 0.449 370 K N 0.647 121.008 120.400 -0.064 0.000 2.504 370 K HA 0.194 4.514 4.320 0.000 0.000 0.195 370 K C 0.427 177.013 176.600 -0.023 0.000 1.036 370 K CA 0.354 56.633 56.287 -0.014 0.000 0.984 370 K CB -0.342 32.184 32.500 0.043 0.000 0.788 370 K HN 0.446 nan 8.250 nan 0.000 0.488 371 M N 1.381 120.904 119.600 -0.128 0.000 2.367 371 M HA 0.166 4.646 4.480 0.000 0.000 0.339 371 M C 0.123 176.253 176.300 -0.284 0.000 1.177 371 M CA -0.391 54.821 55.300 -0.146 0.000 1.068 371 M CB 1.439 33.968 32.600 -0.118 0.000 1.602 371 M HN -0.127 nan 8.290 nan 0.000 0.457 372 K N 1.128 121.403 120.400 -0.209 0.000 2.098 372 K HA 0.445 4.765 4.320 0.000 0.000 0.258 372 K C -1.321 175.127 176.600 -0.253 0.000 0.973 372 K CA -0.884 55.254 56.287 -0.249 0.000 0.898 372 K CB 0.546 32.998 32.500 -0.080 0.000 1.057 372 K HN 0.389 nan 8.250 nan 0.000 0.447 373 Y N 1.538 121.742 120.300 -0.160 0.000 3.059 373 Y HA -0.272 4.278 4.550 0.000 0.000 0.343 373 Y C 1.308 177.129 175.900 -0.133 0.000 1.273 373 Y CA 1.775 59.781 58.100 -0.157 0.000 1.572 373 Y CB -0.085 38.304 38.460 -0.119 0.000 1.228 373 Y HN 1.042 nan 8.280 nan 0.000 0.610 374 S N -0.686 115.006 115.700 -0.012 0.000 3.382 374 S HA -0.227 4.243 4.470 0.000 0.000 0.293 374 S C -0.113 174.377 174.600 -0.183 0.000 1.262 374 S CA 0.542 58.683 58.200 -0.099 0.000 0.969 374 S CB -1.971 61.207 63.200 -0.037 0.000 1.136 374 S HN 0.588 nan 8.310 nan 0.000 0.635 375 S N 0.555 116.160 115.700 -0.158 0.000 2.646 375 S HA 0.716 5.186 4.470 0.000 0.000 0.276 375 S C -0.317 174.174 174.600 -0.181 0.000 1.222 375 S CA -0.431 57.705 58.200 -0.107 0.000 1.014 375 S CB 0.447 63.631 63.200 -0.027 0.000 0.991 375 S HN 0.434 nan 8.310 nan 0.000 0.533 376 Y N 0.912 121.198 120.300 -0.024 0.000 2.387 376 Y HA 0.617 5.167 4.550 -0.000 0.000 0.330 376 Y C 0.117 175.979 175.900 -0.063 0.000 1.133 376 Y CA -0.516 57.523 58.100 -0.101 0.000 1.152 376 Y CB 1.102 39.386 38.460 -0.293 0.000 1.215 376 Y HN 0.478 nan 8.280 nan 0.000 0.466 377 I N 3.113 123.741 120.570 0.098 0.000 2.498 377 I HA 0.641 4.811 4.170 0.000 0.000 0.290 377 I C -1.778 174.282 176.117 -0.094 0.000 1.032 377 I CA -0.753 60.560 61.300 0.021 0.000 1.073 377 I CB 1.100 39.027 38.000 -0.122 0.000 1.251 377 I HN 0.334 nan 8.210 nan 0.000 0.426 378 V N 8.131 128.005 119.914 -0.067 0.000 2.588 378 V HA 0.497 4.617 4.120 0.000 0.000 0.304 378 V C -0.325 175.626 176.094 -0.238 0.000 1.042 378 V CA -0.455 61.715 62.300 -0.217 0.000 0.877 378 V CB 1.904 33.564 31.823 -0.273 0.000 0.996 378 V HN 0.501 nan 8.190 nan 0.000 0.425 379 I N 4.092 124.523 120.570 -0.231 0.000 2.420 379 I HA 0.470 4.640 4.170 0.000 0.000 0.282 379 I C -0.351 175.646 176.117 -0.199 0.000 1.019 379 I CA -0.436 60.761 61.300 -0.173 0.000 1.130 379 I CB 1.768 39.718 38.000 -0.083 0.000 1.262 379 I HN 0.763 nan 8.210 nan 0.000 0.454 380 E N 6.562 126.615 120.200 -0.244 0.000 2.158 380 E HA 0.727 5.077 4.350 0.000 0.000 0.271 380 E C -0.824 175.570 176.600 -0.343 0.000 0.911 380 E CA -0.322 55.934 56.400 -0.240 0.000 0.767 380 E CB 1.587 31.211 29.700 -0.127 0.000 1.120 380 E HN 0.621 nan 8.360 nan 0.000 0.405 381 S N 2.393 117.671 115.700 -0.703 0.000 2.643 381 S HA 0.619 5.089 4.470 0.000 0.000 0.270 381 S C -2.885 171.168 174.600 -0.912 0.000 1.166 381 S CA -1.667 55.980 58.200 -0.922 0.000 0.815 381 S CB 0.942 63.732 63.200 -0.683 0.000 1.139 381 S HN 0.375 nan 8.310 nan 0.000 0.472 382 P HA 0.267 nan 4.420 nan 0.000 0.268 382 P C -0.973 176.269 177.300 -0.096 0.000 1.205 382 P CA 0.043 63.011 63.100 -0.220 0.000 0.771 382 P CB 0.126 31.817 31.700 -0.015 0.000 0.858 383 N N 4.095 122.863 118.700 0.114 0.000 2.414 383 N HA 0.165 4.905 4.740 0.000 0.000 0.256 383 N C -1.914 173.663 175.510 0.111 0.000 1.029 383 N CA -2.231 51.006 53.050 0.311 0.000 0.948 383 N CB 0.450 39.182 38.487 0.409 0.000 1.102 383 N HN 0.222 nan 8.380 nan 0.000 0.496 384 P HA 0.095 nan 4.420 nan 0.000 0.262 384 P C 0.208 177.452 177.300 -0.094 0.000 1.304 384 P CA 0.312 63.345 63.100 -0.112 0.000 0.859 384 P CB 0.012 31.571 31.700 -0.236 0.000 1.310 385 T N -4.385 110.116 114.554 -0.090 0.000 3.107 385 T HA 0.153 4.503 4.350 0.000 0.000 0.249 385 T C 0.611 175.255 174.700 -0.093 0.000 1.096 385 T CA -0.185 61.846 62.100 -0.115 0.000 1.012 385 T CB -0.416 68.343 68.868 -0.182 0.000 0.977 385 T HN -0.010 nan 8.240 nan 0.000 0.527 386 S N 0.396 116.065 115.700 -0.051 0.000 2.561 386 S HA 0.501 4.971 4.470 0.000 0.000 0.303 386 S C 0.630 175.218 174.600 -0.020 0.000 1.110 386 S CA -0.940 57.236 58.200 -0.040 0.000 1.034 386 S CB 1.344 64.546 63.200 0.004 0.000 1.010 386 S HN 0.201 nan 8.310 nan 0.000 0.482 387 L N 6.041 127.226 121.223 -0.063 0.000 2.013 387 L HA -0.051 4.289 4.340 0.000 0.000 0.212 387 L C 1.805 178.666 176.870 -0.015 0.000 1.073 387 L CA 2.289 57.093 54.840 -0.060 0.000 0.753 387 L CB -1.132 40.850 42.059 -0.127 0.000 0.890 387 L HN 0.950 nan 8.230 nan 0.000 0.432 388 Y N 0.263 120.483 120.300 -0.134 0.000 2.081 388 Y HA -0.334 4.216 4.550 -0.000 0.000 0.280 388 Y C 2.798 178.729 175.900 0.051 0.000 1.163 388 Y CA 2.415 60.499 58.100 -0.027 0.000 1.135 388 Y CB -0.600 37.884 38.460 0.039 0.000 0.970 388 Y HN 0.455 nan 8.280 nan 0.000 0.498 389 S N 0.196 115.973 115.700 0.128 0.000 2.453 389 S HA -0.119 4.351 4.470 0.000 0.000 0.231 389 S C 1.721 176.339 174.600 0.031 0.000 1.005 389 S CA 1.118 59.364 58.200 0.077 0.000 0.949 389 S CB -0.863 62.441 63.200 0.173 0.000 0.774 389 S HN 0.491 nan 8.310 nan 0.000 0.510 390 L N 0.276 121.503 121.223 0.006 0.000 2.313 390 L HA 0.382 4.722 4.340 0.000 0.000 0.214 390 L C 1.830 178.742 176.870 0.070 0.000 1.119 390 L CA 0.659 55.486 54.840 -0.022 0.000 0.809 390 L CB -1.439 40.586 42.059 -0.058 0.000 0.933 390 L HN 0.215 nan 8.230 nan 0.000 0.449 391 I N 0.716 121.322 120.570 0.061 0.000 2.202 391 I HA -0.213 3.957 4.170 0.000 0.000 0.242 391 I C 1.983 178.154 176.117 0.089 0.000 1.091 391 I CA 1.162 62.533 61.300 0.118 0.000 1.368 391 I CB -0.467 37.528 38.000 -0.008 0.000 1.058 391 I HN 0.342 nan 8.210 nan 0.000 0.410 392 N N 0.769 119.442 118.700 -0.045 0.000 2.443 392 N HA -0.198 4.542 4.740 0.000 0.000 0.184 392 N C 1.645 177.163 175.510 0.014 0.000 1.037 392 N CA 1.019 54.037 53.050 -0.054 0.000 0.896 392 N CB -0.462 37.958 38.487 -0.112 0.000 0.959 392 N HN 0.320 nan 8.380 nan 0.000 0.442 393 F N 0.606 120.477 119.950 -0.132 0.000 2.216 393 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 393 F C 1.304 177.000 175.800 -0.174 0.000 1.085 393 F CA 1.112 59.012 58.000 -0.167 0.000 1.326 393 F CB -0.209 38.554 39.000 -0.394 0.000 1.027 393 F HN -0.042 nan 8.300 nan 0.000 0.497 394 Y N 0.245 120.651 120.300 0.176 0.000 2.578 394 Y HA 0.022 4.572 4.550 0.000 0.000 0.297 394 Y C 2.040 177.897 175.900 -0.073 0.000 1.176 394 Y CA 0.264 58.401 58.100 0.061 0.000 1.315 394 Y CB -0.789 37.730 38.460 0.099 0.000 1.031 394 Y HN 0.144 nan 8.280 nan 0.000 0.524 395 I N -0.651 119.881 120.570 -0.064 0.000 2.315 395 I HA -0.190 3.980 4.170 0.000 0.000 0.248 395 I C 0.764 176.807 176.117 -0.123 0.000 1.117 395 I CA 1.086 62.267 61.300 -0.199 0.000 1.404 395 I CB -0.060 37.648 38.000 -0.487 0.000 1.071 395 I HN 0.058 nan 8.210 nan 0.000 0.419 396 D N 1.492 121.753 120.400 -0.233 0.000 2.365 396 D HA 0.101 4.741 4.640 0.000 0.000 0.237 396 D C -1.709 174.387 176.300 -0.340 0.000 1.190 396 D CA -2.209 51.569 54.000 -0.369 0.000 0.867 396 D CB 1.483 41.690 40.800 -0.989 0.000 1.050 396 D HN -0.034 nan 8.370 nan 0.000 0.491 397 P HA -0.115 nan 4.420 nan 0.000 0.218 397 P C 1.227 178.485 177.300 -0.070 0.000 1.149 397 P CA 1.251 64.308 63.100 -0.071 0.000 0.817 397 P CB 0.006 31.689 31.700 -0.028 0.000 0.785 398 T N -5.275 109.205 114.554 -0.123 0.000 3.113 398 T HA -0.094 4.256 4.350 0.000 0.000 0.263 398 T C 0.862 175.552 174.700 -0.017 0.000 1.143 398 T CA 0.417 62.487 62.100 -0.049 0.000 1.090 398 T CB -1.090 67.756 68.868 -0.037 0.000 0.922 398 T HN 0.074 nan 8.240 nan 0.000 0.521 399 H N 1.646 120.562 119.070 -0.256 0.000 2.732 399 H HA 0.557 5.113 4.556 0.000 0.000 0.351 399 H C 0.642 175.886 175.328 -0.140 0.000 1.090 399 H CA -0.407 55.377 56.048 -0.439 0.000 1.431 399 H CB 1.064 30.216 29.762 -1.016 0.000 1.447 399 H HN 0.195 nan 8.280 nan 0.000 0.582 400 K N 1.706 122.153 120.400 0.078 0.000 2.879 400 K HA 0.230 4.550 4.320 0.000 0.000 0.287 400 K C 0.262 177.008 176.600 0.243 0.000 0.988 400 K CA -0.331 56.030 56.287 0.123 0.000 1.528 400 K CB 0.223 32.755 32.500 0.052 0.000 2.046 400 K HN 0.320 nan 8.250 nan 0.000 0.785 401 K N 1.615 122.096 120.400 0.136 0.000 2.154 401 K HA 0.310 4.630 4.320 0.000 0.000 0.264 401 K C -2.332 174.213 176.600 -0.091 0.000 1.008 401 K CA -1.858 54.468 56.287 0.066 0.000 0.937 401 K CB 0.121 32.632 32.500 0.019 0.000 1.002 401 K HN 0.251 nan 8.250 nan 0.000 0.469 402 P HA 0.078 nan 4.420 nan 0.000 0.272 402 P C -0.693 176.434 177.300 -0.290 0.000 1.223 402 P CA -0.345 62.264 63.100 -0.817 0.000 0.784 402 P CB 0.537 31.642 31.700 -0.992 0.000 0.923 403 V N 2.745 122.552 119.914 -0.179 0.000 2.333 403 V HA 0.165 4.285 4.120 0.000 0.000 0.274 403 V C 0.270 176.396 176.094 0.054 0.000 1.028 403 V CA -0.407 61.889 62.300 -0.007 0.000 0.851 403 V CB 0.043 31.899 31.823 0.055 0.000 1.000 403 V HN 0.572 nan 8.190 nan 0.000 0.456 404 H N 7.471 126.492 119.070 -0.081 0.000 2.652 404 H HA 0.206 4.762 4.556 -0.000 0.000 0.349 404 H C -1.708 173.457 175.328 -0.272 0.000 1.099 404 H CA -1.160 54.800 56.048 -0.146 0.000 1.417 404 H CB 1.724 31.414 29.762 -0.121 0.000 1.457 404 H HN 0.370 nan 8.280 nan 0.000 0.568 405 P HA -0.195 nan 4.420 nan 0.000 0.216 405 P C 1.014 178.238 177.300 -0.127 0.000 1.150 405 P CA 1.236 63.923 63.100 -0.688 0.000 0.837 405 P CB 0.330 31.508 31.700 -0.871 0.000 0.786 406 E N -0.923 119.417 120.200 0.233 0.000 2.153 406 E HA -0.154 4.196 4.350 0.000 0.000 0.194 406 E C 2.069 178.719 176.600 0.083 0.000 0.988 406 E CA 1.891 58.371 56.400 0.133 0.000 0.811 406 E CB -1.225 28.514 29.700 0.064 0.000 0.746 406 E HN 0.381 nan 8.360 nan 0.000 0.466 407 T N -0.316 114.279 114.554 0.067 0.000 2.821 407 T HA -0.074 4.276 4.350 0.000 0.000 0.267 407 T C 2.166 176.943 174.700 0.128 0.000 1.046 407 T CA 0.710 62.852 62.100 0.070 0.000 1.139 407 T CB -0.314 68.574 68.868 0.034 0.000 0.871 407 T HN 0.066 nan 8.240 nan 0.000 0.454 408 L N 0.345 121.613 121.223 0.076 0.000 2.093 408 L HA 0.021 4.361 4.340 0.000 0.000 0.208 408 L C 3.176 180.073 176.870 0.046 0.000 1.085 408 L CA 1.355 56.230 54.840 0.058 0.000 0.755 408 L CB -0.529 41.550 42.059 0.033 0.000 0.904 408 L HN 0.263 nan 8.230 nan 0.000 0.435 409 K N 0.265 120.691 120.400 0.044 0.000 2.097 409 K HA -0.216 4.104 4.320 0.000 0.000 0.205 409 K C 2.199 178.860 176.600 0.102 0.000 1.050 409 K CA 1.529 57.842 56.287 0.043 0.000 0.938 409 K CB -0.192 32.329 32.500 0.034 0.000 0.718 409 K HN 0.141 nan 8.250 nan 0.000 0.442 410 F N 1.620 121.583 119.950 0.023 0.000 2.146 410 F HA -0.102 4.425 4.527 0.000 0.000 0.298 410 F C 2.005 177.867 175.800 0.105 0.000 1.096 410 F CA 1.112 59.141 58.000 0.049 0.000 1.275 410 F CB -0.155 38.852 39.000 0.012 0.000 1.008 410 F HN -0.087 nan 8.300 nan 0.000 0.480 411 I N 0.574 121.252 120.570 0.181 0.000 2.127 411 I HA -0.327 3.843 4.170 0.000 0.000 0.241 411 I C 2.314 178.485 176.117 0.091 0.000 1.075 411 I CA 1.867 63.265 61.300 0.163 0.000 1.334 411 I CB -0.688 37.446 38.000 0.222 0.000 1.040 411 I HN 0.282 nan 8.210 nan 0.000 0.405 412 L N -1.481 119.765 121.223 0.039 0.000 2.291 412 L HA 0.010 4.350 4.340 0.000 0.000 0.214 412 L C 2.048 178.998 176.870 0.133 0.000 1.120 412 L CA 1.389 56.271 54.840 0.070 0.000 0.799 412 L CB -0.931 41.014 42.059 -0.191 0.000 0.925 412 L HN 0.133 nan 8.230 nan 0.000 0.446 413 E N -0.584 119.628 120.200 0.020 0.000 2.107 413 E HA -0.214 4.136 4.350 0.000 0.000 0.191 413 E C 1.991 178.543 176.600 -0.079 0.000 0.982 413 E CA 1.300 57.694 56.400 -0.011 0.000 0.809 413 E CB -0.326 29.347 29.700 -0.046 0.000 0.756 413 E HN 0.611 nan 8.360 nan 0.000 0.459 414 Y N 1.510 121.637 120.300 -0.289 0.000 2.181 414 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 414 Y C 1.916 177.698 175.900 -0.197 0.000 1.146 414 Y CA 1.311 59.238 58.100 -0.288 0.000 1.164 414 Y CB -0.108 38.149 38.460 -0.339 0.000 0.982 414 Y HN -0.054 nan 8.280 nan 0.000 0.515 415 L N -1.168 119.966 121.223 -0.148 0.000 2.275 415 L HA 0.022 4.362 4.340 0.000 0.000 0.215 415 L C 1.906 178.282 176.870 -0.824 0.000 1.119 415 L CA 1.187 55.771 54.840 -0.428 0.000 0.790 415 L CB -0.584 41.327 42.059 -0.246 0.000 0.919 415 L HN 0.545 nan 8.230 nan 0.000 0.443 416 G N -1.513 107.018 108.800 -0.448 0.000 2.227 416 G HA2 -0.196 3.764 3.960 0.000 0.000 0.168 416 G HA3 -0.196 3.764 3.960 0.000 0.000 0.168 416 G C 0.080 174.937 174.900 -0.071 0.000 1.006 416 G CA -0.721 44.159 45.100 -0.367 0.000 0.684 416 G HN 0.075 nan 8.290 nan 0.000 0.489 417 F N 0.874 120.823 119.950 -0.003 0.000 2.410 417 F HA 0.801 5.328 4.527 0.000 0.000 0.334 417 F C 0.917 176.723 175.800 0.010 0.000 1.134 417 F CA 0.015 58.054 58.000 0.065 0.000 1.227 417 F CB 0.939 39.969 39.000 0.049 0.000 1.194 417 F HN 0.296 nan 8.300 nan 0.000 0.571 418 R N 0.643 121.269 120.500 0.210 0.000 2.922 418 R HA 0.359 4.699 4.340 0.000 0.000 0.256 418 R C -0.899 175.464 176.300 0.105 0.000 1.138 418 R CA -0.686 55.484 56.100 0.117 0.000 0.995 418 R CB 0.669 31.011 30.300 0.071 0.000 1.226 418 R HN 0.549 nan 8.270 nan 0.000 0.481 419 D N -0.457 119.993 120.400 0.083 0.000 2.837 419 D HA -0.124 4.516 4.640 0.000 0.000 0.230 419 D C -1.177 175.178 176.300 0.091 0.000 1.152 419 D CA 1.048 55.102 54.000 0.091 0.000 0.736 419 D CB -0.716 40.149 40.800 0.108 0.000 1.084 419 D HN 0.259 nan 8.370 nan 0.000 0.429 420 V N 1.078 121.033 119.914 0.069 0.000 2.421 420 V HA 0.099 4.219 4.120 0.000 0.000 0.271 420 V C 1.054 177.166 176.094 0.029 0.000 1.031 420 V CA 0.473 62.795 62.300 0.037 0.000 1.032 420 V CB 0.734 32.571 31.823 0.022 0.000 1.009 420 V HN 0.080 nan 8.190 nan 0.000 0.477 421 K N 5.561 125.973 120.400 0.021 0.000 2.221 421 K HA 0.677 4.997 4.320 0.000 0.000 0.258 421 K C -0.865 175.717 176.600 -0.030 0.000 0.944 421 K CA -0.657 55.642 56.287 0.019 0.000 0.823 421 K CB 2.513 35.049 32.500 0.059 0.000 1.113 421 K HN 0.499 nan 8.250 nan 0.000 0.431 422 I N 2.611 123.144 120.570 -0.061 0.000 2.339 422 I HA 0.233 4.403 4.170 0.000 0.000 0.290 422 I C -0.263 175.710 176.117 -0.239 0.000 0.994 422 I CA -0.430 60.756 61.300 -0.189 0.000 1.191 422 I CB 1.528 39.393 38.000 -0.224 0.000 1.343 422 I HN 0.541 nan 8.210 nan 0.000 0.458 423 E N 5.056 125.050 120.200 -0.344 0.000 2.336 423 E HA 0.635 4.985 4.350 0.000 0.000 0.267 423 E C -1.559 174.560 176.600 -0.801 0.000 0.906 423 E CA -0.678 55.481 56.400 -0.402 0.000 0.781 423 E CB 2.709 32.308 29.700 -0.168 0.000 1.261 423 E HN 0.263 nan 8.360 nan 0.000 0.436 424 F N 1.037 120.596 119.950 -0.653 0.000 2.551 424 F HA 0.592 5.119 4.527 0.000 0.000 0.316 424 F C -0.563 174.725 175.800 -0.854 0.000 1.089 424 F CA -0.553 57.148 58.000 -0.498 0.000 0.915 424 F CB 1.123 40.007 39.000 -0.194 0.000 1.186 424 F HN 0.359 nan 8.300 nan 0.000 0.456 425 F N -0.713 119.424 119.950 0.311 0.000 2.726 425 F HA 0.506 5.033 4.527 -0.000 0.000 0.324 425 F C -0.375 175.539 175.800 0.190 0.000 1.140 425 F CA -1.397 56.728 58.000 0.209 0.000 0.964 425 F CB 1.116 40.217 39.000 0.168 0.000 1.399 425 F HN 0.326 nan 8.300 nan 0.000 0.491 426 E N 0.767 121.191 120.200 0.373 0.000 2.246 426 E HA -0.148 4.202 4.350 0.000 0.000 0.211 426 E C -0.849 175.867 176.600 0.194 0.000 1.278 426 E CA 0.213 56.760 56.400 0.245 0.000 0.694 426 E CB -1.042 28.806 29.700 0.247 0.000 1.166 426 E HN 0.364 nan 8.360 nan 0.000 0.370 427 E N -0.488 119.806 120.200 0.157 0.000 2.438 427 E HA -0.013 4.337 4.350 0.000 0.000 0.261 427 E C 0.481 177.124 176.600 0.072 0.000 1.103 427 E CA 0.152 56.615 56.400 0.104 0.000 0.959 427 E CB 0.509 30.254 29.700 0.075 0.000 0.958 427 E HN 0.328 nan 8.360 nan 0.000 0.447 428 C N 1.923 121.239 119.300 0.028 0.000 2.657 428 C HA 0.048 4.508 4.460 0.000 0.000 0.404 428 C C 0.932 175.884 174.990 -0.064 0.000 1.291 428 C CA -0.506 58.475 59.018 -0.061 0.000 2.218 428 C CB -0.476 27.165 27.740 -0.165 0.000 2.687 428 C HN 0.598 nan 8.230 nan 0.000 0.634 429 E N 2.062 122.211 120.200 -0.085 0.000 2.404 429 E HA 0.025 4.375 4.350 0.000 0.000 0.261 429 E C 0.750 177.287 176.600 -0.105 0.000 1.074 429 E CA -0.387 55.972 56.400 -0.067 0.000 0.917 429 E CB 0.623 30.293 29.700 -0.049 0.000 0.965 429 E HN 0.640 nan 8.360 nan 0.000 0.433 430 E N 1.397 121.551 120.200 -0.076 0.000 2.187 430 E HA -0.220 4.130 4.350 0.000 0.000 0.199 430 E C 1.611 178.139 176.600 -0.121 0.000 1.004 430 E CA 1.042 57.391 56.400 -0.087 0.000 0.813 430 E CB 0.051 29.718 29.700 -0.055 0.000 0.736 430 E HN 0.567 nan 8.360 nan 0.000 0.468 431 L N 0.214 121.370 121.223 -0.112 0.000 2.376 431 L HA -0.073 4.267 4.340 0.000 0.000 0.219 431 L C 2.155 178.913 176.870 -0.186 0.000 1.133 431 L CA 1.378 56.147 54.840 -0.120 0.000 0.816 431 L CB -0.252 41.761 42.059 -0.078 0.000 0.933 431 L HN 0.047 nan 8.230 nan 0.000 0.449 432 T N -1.685 112.714 114.554 -0.258 0.000 2.983 432 T HA 0.035 4.385 4.350 0.000 0.000 0.250 432 T C 0.913 175.132 174.700 -0.800 0.000 1.037 432 T CA 0.196 62.044 62.100 -0.419 0.000 1.142 432 T CB 0.138 68.769 68.868 -0.395 0.000 0.876 432 T HN 0.207 nan 8.240 nan 0.000 0.455 433 K N 1.102 121.129 120.400 -0.622 0.000 2.132 433 K HA 0.386 4.706 4.320 0.000 0.000 0.240 433 K C -0.184 176.155 176.600 -0.434 0.000 1.036 433 K CA -0.328 55.575 56.287 -0.640 0.000 0.888 433 K CB 0.431 32.789 32.500 -0.237 0.000 1.071 433 K HN 0.124 nan 8.250 nan 0.000 0.502 434 L N 1.348 122.422 121.223 -0.248 0.000 2.397 434 L HA 0.238 4.578 4.340 0.000 0.000 0.271 434 L C 0.355 177.177 176.870 -0.080 0.000 1.148 434 L CA -0.624 54.147 54.840 -0.115 0.000 0.825 434 L CB 1.001 43.059 42.059 -0.002 0.000 1.117 434 L HN 0.718 nan 8.230 nan 0.000 0.456 435 A N 3.919 126.700 122.820 -0.065 0.000 2.279 435 A HA 0.497 4.817 4.320 0.000 0.000 0.303 435 A C -0.233 177.336 177.584 -0.026 0.000 1.108 435 A CA -0.620 51.389 52.037 -0.047 0.000 0.830 435 A CB 0.678 19.650 19.000 -0.046 0.000 1.106 435 A HN 0.732 nan 8.150 nan 0.000 0.493 436 K N 0.189 120.577 120.400 -0.020 0.000 2.090 436 K HA 0.568 4.888 4.320 0.000 0.000 0.250 436 K C -0.931 175.663 176.600 -0.010 0.000 1.004 436 K CA -0.144 56.137 56.287 -0.011 0.000 0.919 436 K CB 1.087 33.582 32.500 -0.008 0.000 1.045 436 K HN 0.598 nan 8.250 nan 0.000 0.471 437 I N 1.354 121.920 120.570 -0.006 0.000 2.460 437 I HA 0.204 4.374 4.170 0.000 0.000 0.298 437 I C -0.859 175.255 176.117 -0.004 0.000 0.989 437 I CA -0.597 60.700 61.300 -0.005 0.000 1.173 437 I CB 1.650 39.648 38.000 -0.003 0.000 1.338 437 I HN 0.659 nan 8.210 nan 0.000 0.456 438 D N 3.175 123.572 120.400 -0.004 0.000 2.890 438 D HA 0.611 5.251 4.640 0.000 0.000 0.233 438 D C -0.878 175.420 176.300 -0.003 0.000 1.306 438 D CA -0.559 53.439 54.000 -0.003 0.000 0.929 438 D CB 1.703 42.501 40.800 -0.003 0.000 1.512 438 D HN 0.577 nan 8.370 nan 0.000 0.568 439 S N 1.220 116.919 115.700 -0.002 0.000 2.615 439 S HA 0.577 5.047 4.470 0.000 0.000 0.269 439 S C -0.949 173.650 174.600 -0.001 0.000 1.161 439 S CA -0.959 57.240 58.200 -0.002 0.000 0.817 439 S CB 1.046 64.245 63.200 -0.002 0.000 1.131 439 S HN 0.443 nan 8.310 nan 0.000 0.467 440 N N -0.572 118.128 118.700 -0.001 0.000 2.170 440 N HA 0.134 4.874 4.740 0.000 0.000 0.222 440 N C 0.831 176.341 175.510 -0.000 0.000 1.218 440 N CA 0.248 53.298 53.050 -0.000 0.000 0.889 440 N CB 0.494 38.981 38.487 -0.000 0.000 1.083 440 N HN 0.744 nan 8.380 nan 0.000 0.520 441 T N -3.139 111.415 114.554 -0.000 0.000 3.060 441 T HA 0.268 4.618 4.350 0.000 0.000 0.249 441 T C 0.387 175.087 174.700 0.000 0.000 1.079 441 T CA -0.106 61.994 62.100 -0.000 0.000 1.013 441 T CB -0.037 68.831 68.868 -0.000 0.000 0.975 441 T HN -0.093 nan 8.240 nan 0.000 0.518 442 V N 1.982 121.896 119.914 0.000 0.000 2.581 442 V HA 0.568 4.688 4.120 0.000 0.000 0.303 442 V C 0.495 176.590 176.094 0.000 0.000 1.041 442 V CA -1.241 61.059 62.300 0.000 0.000 0.907 442 V CB 1.680 33.503 31.823 0.000 0.000 0.994 442 V HN 0.450 nan 8.190 nan 0.000 0.442 443 S N 2.319 118.020 115.700 0.001 0.000 2.626 443 S HA -0.038 4.432 4.470 0.000 0.000 0.303 443 S C 1.219 175.819 174.600 0.001 0.000 1.256 443 S CA -0.073 58.127 58.200 0.001 0.000 1.069 443 S CB 0.383 63.583 63.200 0.001 0.000 0.807 443 S HN 0.781 nan 8.310 nan 0.000 0.500 444 E N 3.544 123.745 120.200 0.001 0.000 2.048 444 E HA -0.253 4.097 4.350 0.000 0.000 0.202 444 E C 2.033 178.634 176.600 0.001 0.000 1.021 444 E CA 2.380 58.781 56.400 0.001 0.000 0.825 444 E CB -0.307 29.394 29.700 0.001 0.000 0.756 444 E HN 0.979 nan 8.360 nan 0.000 0.454 445 E N 0.651 120.852 120.200 0.001 0.000 2.268 445 E HA -0.114 4.236 4.350 0.000 0.000 0.195 445 E C 1.994 178.595 176.600 0.001 0.000 0.995 445 E CA 1.158 57.559 56.400 0.001 0.000 0.836 445 E CB -0.195 29.506 29.700 0.001 0.000 0.763 445 E HN 0.110 nan 8.360 nan 0.000 0.491 446 V N 1.777 121.692 119.914 0.001 0.000 2.358 446 V HA -0.228 3.892 4.120 0.000 0.000 0.246 446 V C 2.386 178.481 176.094 0.002 0.000 1.047 446 V CA 1.209 63.510 62.300 0.002 0.000 1.035 446 V CB -0.353 31.470 31.823 0.001 0.000 0.658 446 V HN 0.306 nan 8.190 nan 0.000 0.452 447 I N 0.129 120.700 120.570 0.001 0.000 2.226 447 I HA -0.198 3.972 4.170 0.000 0.000 0.245 447 I C 2.578 178.695 176.117 0.001 0.000 1.100 447 I CA 1.643 62.944 61.300 0.001 0.000 1.374 447 I CB -1.268 36.732 38.000 0.000 0.000 1.057 447 I HN 0.327 nan 8.210 nan 0.000 0.413 448 R N 0.819 121.320 120.500 0.001 0.000 2.081 448 R HA -0.132 4.208 4.340 0.000 0.000 0.235 448 R C 2.243 178.544 176.300 0.002 0.000 1.131 448 R CA 1.482 57.583 56.100 0.002 0.000 0.960 448 R CB 0.025 30.326 30.300 0.002 0.000 0.856 448 R HN 0.195 nan 8.270 nan 0.000 0.436 449 V N 0.852 120.767 119.914 0.002 0.000 2.488 449 V HA -0.168 3.952 4.120 0.000 0.000 0.246 449 V C 2.269 178.365 176.094 0.003 0.000 1.046 449 V CA 1.423 63.724 62.300 0.002 0.000 1.053 449 V CB -0.260 31.564 31.823 0.002 0.000 0.679 449 V HN 0.316 nan 8.190 nan 0.000 0.458 450 I N 0.610 121.182 120.570 0.003 0.000 2.315 450 I HA -0.184 3.986 4.170 0.000 0.000 0.248 450 I C 2.326 178.446 176.117 0.005 0.000 1.117 450 I CA 1.204 62.507 61.300 0.005 0.000 1.404 450 I CB -0.456 37.546 38.000 0.004 0.000 1.071 450 I HN 0.346 nan 8.210 nan 0.000 0.419 451 N N 1.209 119.911 118.700 0.004 0.000 2.188 451 N HA -0.169 4.571 4.740 0.000 0.000 0.184 451 N C 1.587 177.100 175.510 0.004 0.000 1.018 451 N CA 1.276 54.328 53.050 0.004 0.000 0.858 451 N CB -0.209 38.279 38.487 0.002 0.000 0.989 451 N HN 0.546 nan 8.380 nan 0.000 0.426 452 E N -0.239 119.963 120.200 0.003 0.000 2.418 452 E HA -0.010 4.340 4.350 0.000 0.000 0.197 452 E C 0.826 177.428 176.600 0.004 0.000 1.026 452 E CA 0.474 56.876 56.400 0.003 0.000 0.862 452 E CB -0.095 29.606 29.700 0.001 0.000 0.799 452 E HN 0.218 nan 8.360 nan 0.000 0.518 453 N N 1.217 119.920 118.700 0.006 0.000 2.250 453 N HA 0.030 4.770 4.740 0.000 0.000 0.181 453 N C 1.823 177.342 175.510 0.015 0.000 1.017 453 N CA 0.595 53.650 53.050 0.008 0.000 0.866 453 N CB 0.021 38.514 38.487 0.009 0.000 0.985 453 N HN 0.221 nan 8.380 nan 0.000 0.429 454 I N 0.820 121.400 120.570 0.017 0.000 2.315 454 I HA -0.213 3.957 4.170 0.000 0.000 0.248 454 I C 2.261 178.394 176.117 0.027 0.000 1.117 454 I CA 0.957 62.272 61.300 0.025 0.000 1.404 454 I CB -0.040 37.970 38.000 0.016 0.000 1.071 454 I HN 0.052 nan 8.210 nan 0.000 0.419 455 E N 1.614 121.823 120.200 0.015 0.000 2.077 455 E HA -0.214 4.136 4.350 0.000 0.000 0.193 455 E C 2.042 178.645 176.600 0.006 0.000 0.989 455 E CA 1.635 58.040 56.400 0.009 0.000 0.800 455 E CB -0.013 29.688 29.700 0.002 0.000 0.746 455 E HN 0.288 nan 8.360 nan 0.000 0.452 456 K N -0.244 120.158 120.400 0.003 0.000 2.057 456 K HA -0.053 4.267 4.320 0.000 0.000 0.206 456 K C 2.276 178.876 176.600 -0.000 0.000 1.050 456 K CA 1.232 57.515 56.287 -0.006 0.000 0.935 456 K CB -0.176 32.320 32.500 -0.007 0.000 0.715 456 K HN 0.158 nan 8.250 nan 0.000 0.439 457 L N 1.170 122.405 121.223 0.021 0.000 1.994 457 L HA -0.215 4.125 4.340 0.000 0.000 0.208 457 L C 2.061 178.973 176.870 0.070 0.000 1.071 457 L CA 1.064 55.928 54.840 0.039 0.000 0.745 457 L CB -0.557 41.543 42.059 0.068 0.000 0.892 457 L HN 0.198 nan 8.230 nan 0.000 0.431 458 N N -0.171 118.597 118.700 0.113 0.000 2.205 458 N HA -0.209 4.531 4.740 0.000 0.000 0.186 458 N C 1.932 177.494 175.510 0.087 0.000 1.015 458 N CA 1.027 54.184 53.050 0.178 0.000 0.862 458 N CB -0.245 38.312 38.487 0.116 0.000 0.986 458 N HN 0.140 nan 8.380 nan 0.000 0.429 459 R N 1.046 121.554 120.500 0.014 0.000 2.062 459 R HA 0.145 4.485 4.340 0.000 0.000 0.231 459 R C 2.041 178.296 176.300 -0.076 0.000 1.136 459 R CA 0.922 56.995 56.100 -0.045 0.000 0.948 459 R CB -0.752 29.507 30.300 -0.069 0.000 0.845 459 R HN 0.255 nan 8.270 nan 0.000 0.430 460 I N -0.238 120.289 120.570 -0.072 0.000 3.251 460 I HA -0.037 4.133 4.170 0.000 0.000 0.277 460 I C 0.880 176.922 176.117 -0.125 0.000 1.268 460 I CA 0.557 61.802 61.300 -0.091 0.000 1.449 460 I CB 0.310 38.267 38.000 -0.072 0.000 1.083 460 I HN 0.177 nan 8.210 nan 0.000 0.464 461 L N -1.347 119.771 121.223 -0.175 0.000 2.515 461 L HA 0.166 4.506 4.340 0.000 0.000 0.202 461 L C 0.390 176.909 176.870 -0.585 0.000 1.056 461 L CA 0.423 55.007 54.840 -0.426 0.000 0.847 461 L CB 0.005 41.714 42.059 -0.583 0.000 1.131 461 L HN -0.007 nan 8.230 nan 0.000 0.484 462 F N 0.469 120.427 119.950 0.014 0.000 2.818 462 F HA 0.420 4.947 4.527 -0.000 0.000 0.369 462 F C 1.048 176.821 175.800 -0.045 0.000 1.327 462 F CA -0.672 57.306 58.000 -0.038 0.000 1.211 462 F CB 0.283 39.217 39.000 -0.110 0.000 1.036 462 F HN -0.111 nan 8.300 nan 0.000 0.510 463 G N 0.531 109.379 108.800 0.080 0.000 2.531 463 G HA2 0.377 4.337 3.960 0.000 0.000 0.253 463 G HA3 0.377 4.337 3.960 0.000 0.000 0.253 463 G C -2.601 172.338 174.900 0.065 0.000 1.439 463 G CA -1.519 43.599 45.100 0.029 0.000 1.056 463 G HN -0.097 nan 8.290 nan 0.000 0.555 464 P HA 0.127 nan 4.420 nan 0.000 0.265 464 P C -0.040 177.382 177.300 0.204 0.000 1.193 464 P CA 0.431 63.616 63.100 0.141 0.000 0.765 464 P CB 0.663 32.465 31.700 0.170 0.000 0.823 465 Q N 0.404 120.350 119.800 0.245 0.000 2.384 465 Q HA 0.105 4.445 4.340 0.000 0.000 0.207 465 Q C -0.140 176.007 176.000 0.244 0.000 0.904 465 Q CA 0.542 56.499 55.803 0.257 0.000 0.933 465 Q CB 0.410 29.318 28.738 0.283 0.000 1.077 465 Q HN 0.519 nan 8.270 nan 0.000 0.522 466 D N -0.483 120.089 120.400 0.286 0.000 2.601 466 D HA 0.294 4.934 4.640 0.000 0.000 0.230 466 D C -1.226 175.265 176.300 0.318 0.000 1.106 466 D CA -0.525 53.621 54.000 0.244 0.000 0.873 466 D CB 1.823 42.809 40.800 0.311 0.000 1.515 466 D HN -0.058 nan 8.370 nan 0.000 0.468 467 Y N -1.228 119.140 120.300 0.114 0.000 2.524 467 Y HA 0.777 5.327 4.550 -0.000 0.000 0.347 467 Y C -1.725 174.150 175.900 -0.042 0.000 1.005 467 Y CA -1.431 56.587 58.100 -0.136 0.000 1.025 467 Y CB 1.378 39.603 38.460 -0.392 0.000 1.275 467 Y HN 0.370 nan 8.280 nan 0.000 0.460 468 A N 4.559 127.505 122.820 0.209 0.000 2.359 468 A HA 0.684 5.004 4.320 0.000 0.000 0.303 468 A C -1.683 175.938 177.584 0.061 0.000 1.066 468 A CA -0.730 51.406 52.037 0.165 0.000 0.730 468 A CB 0.874 20.099 19.000 0.374 0.000 1.211 468 A HN 1.037 nan 8.150 nan 0.000 0.439 469 I N 3.191 123.766 120.570 0.009 0.000 2.339 469 I HA 0.645 4.815 4.170 0.000 0.000 0.290 469 I C -1.570 174.472 176.117 -0.125 0.000 0.994 469 I CA -1.032 60.232 61.300 -0.060 0.000 1.191 469 I CB 0.753 38.720 38.000 -0.054 0.000 1.343 469 I HN 0.504 nan 8.210 nan 0.000 0.458 470 I N 8.086 128.583 120.570 -0.121 0.000 2.406 470 I HA 0.710 4.880 4.170 0.000 0.000 0.290 470 I C -0.055 176.019 176.117 -0.072 0.000 0.999 470 I CA -0.055 61.134 61.300 -0.184 0.000 1.124 470 I CB 1.720 39.535 38.000 -0.308 0.000 1.289 470 I HN 0.629 nan 8.210 nan 0.000 0.441 471 A N 5.764 128.554 122.820 -0.050 0.000 2.515 471 A HA 0.871 5.191 4.320 0.000 0.000 0.296 471 A C -0.772 176.867 177.584 0.093 0.000 1.094 471 A CA -0.689 51.365 52.037 0.028 0.000 0.718 471 A CB 1.852 20.794 19.000 -0.097 0.000 1.307 471 A HN 0.638 nan 8.150 nan 0.000 0.408 472 K N 0.672 121.101 120.400 0.048 0.000 2.312 472 K HA 0.569 4.889 4.320 0.000 0.000 0.236 472 K C -0.454 176.142 176.600 -0.007 0.000 1.079 472 K CA -0.616 55.534 56.287 -0.228 0.000 0.900 472 K CB 0.724 32.971 32.500 -0.422 0.000 1.297 472 K HN 0.704 nan 8.250 nan 0.000 0.498 473 K N 0.000 120.317 120.400 -0.139 0.000 2.780 473 K HA 0.000 4.320 4.320 0.000 0.000 0.191 473 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 473 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 473 K HN 0.000 nan 8.250 nan 0.000 0.543