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 3geb_1_B DATA FIRST_RESID 268 DATA SEQUENCE ERVFVWDLDE TIIIFHSLLT GTFASRYGKD TTTSVRIGLM MEEMIFNLAD DATA SEQUENCE THLFFNDLED CDQIHVDDVS SDDNGQDLST YNFSADGFHX XXXXXXXXXX DATA SEQUENCE XXXXXXXDWM RKLAFRYRRV KEMYNTYKNN VGGLIGTPKR ETWLQLRAEL DATA SEQUENCE EALTDLWLTH SLKALNLINS RPNCVNVLVT TTQLIPALAK VLLYGLGSVF DATA SEQUENCE PIENIYSATK TGKESCFERI MQRFGRKAVY VVIGDGVEEE QGAKKHNMPF DATA SEQUENCE WRISCHADLE ALRHALELEY L 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 268 E HA 0.000 nan 4.350 nan 0.000 0.291 268 E C 0.000 176.448 176.600 -0.253 0.000 1.382 268 E CA 0.000 56.316 56.400 -0.139 0.000 0.976 268 E CB 0.000 29.641 29.700 -0.098 0.000 0.812 269 R N 0.767 121.078 120.500 -0.316 0.000 2.740 269 R HA 0.854 5.195 4.340 0.002 0.000 0.282 269 R C -0.966 174.947 176.300 -0.645 0.000 0.969 269 R CA -1.075 54.706 56.100 -0.531 0.000 0.918 269 R CB 1.887 31.843 30.300 -0.572 0.000 1.175 269 R HN 0.019 nan 8.270 nan 0.000 0.464 270 V N 3.279 122.701 119.914 -0.819 0.000 2.384 270 V HA 0.370 4.491 4.120 0.002 0.000 0.287 270 V C -0.860 174.896 176.094 -0.563 0.000 1.020 270 V CA -0.620 61.284 62.300 -0.660 0.000 0.850 270 V CB 0.906 32.254 31.823 -0.792 0.000 0.987 270 V HN 0.566 nan 8.190 nan 0.000 0.436 271 F N 3.928 123.778 119.950 -0.168 0.000 2.404 271 F HA 0.461 4.989 4.527 0.002 0.000 0.358 271 F C 0.291 176.043 175.800 -0.080 0.000 1.120 271 F CA -0.636 57.253 58.000 -0.185 0.000 1.144 271 F CB 1.342 40.242 39.000 -0.166 0.000 1.133 271 F HN 0.175 nan 8.300 nan 0.000 0.495 272 V N 3.797 123.692 119.914 -0.032 0.000 2.333 272 V HA 0.199 4.320 4.120 0.002 0.000 0.274 272 V C -0.540 175.584 176.094 0.050 0.000 1.028 272 V CA -0.969 61.363 62.300 0.054 0.000 0.851 272 V CB -0.043 31.695 31.823 -0.142 0.000 1.000 272 V HN 0.632 nan 8.190 nan 0.000 0.456 273 W N 2.483 123.916 121.300 0.221 0.000 2.415 273 W HA 0.581 5.242 4.660 0.003 0.000 0.355 273 W C 0.143 176.786 176.519 0.207 0.000 1.161 273 W CA -0.447 57.033 57.345 0.226 0.000 1.315 273 W CB 0.761 30.386 29.460 0.275 0.000 1.261 273 W HN 0.560 nan 8.180 nan 0.000 0.636 274 D N 0.294 120.986 120.400 0.486 0.000 2.272 274 D HA 0.281 4.922 4.640 0.002 0.000 0.247 274 D C -0.013 176.458 176.300 0.285 0.000 0.990 274 D CA -0.507 53.694 54.000 0.336 0.000 0.931 274 D CB 1.835 42.826 40.800 0.318 0.000 1.195 274 D HN 0.205 nan 8.370 nan 0.000 0.477 275 L N 1.717 123.026 121.223 0.144 0.000 2.208 275 L HA 0.346 4.687 4.340 0.002 0.000 0.196 275 L C 0.030 176.894 176.870 -0.009 0.000 1.130 275 L CA 0.938 55.795 54.840 0.027 0.000 0.791 275 L CB -0.624 41.385 42.059 -0.084 0.000 0.969 275 L HN 0.534 nan 8.230 nan 0.000 0.468 276 D N 0.704 121.072 120.400 -0.053 0.000 2.425 276 D HA 0.113 4.754 4.640 0.002 0.000 0.247 276 D C 0.313 176.615 176.300 0.003 0.000 1.147 276 D CA 0.714 54.651 54.000 -0.105 0.000 0.879 276 D CB 0.348 41.056 40.800 -0.153 0.000 1.179 276 D HN 0.296 nan 8.370 nan 0.000 0.456 277 E N 1.090 121.237 120.200 -0.088 0.000 3.927 277 E HA -0.209 4.142 4.350 0.002 0.000 0.330 277 E C 0.471 177.246 176.600 0.291 0.000 0.751 277 E CA 1.152 57.544 56.400 -0.013 0.000 1.254 277 E CB -1.348 28.420 29.700 0.114 0.000 1.643 277 E HN 0.581 nan 8.360 nan 0.000 0.430 278 T N -1.146 113.606 114.554 0.330 0.000 3.321 278 T HA 0.312 4.663 4.350 0.002 0.000 0.251 278 T C 1.848 176.925 174.700 0.629 0.000 0.999 278 T CA 0.545 62.965 62.100 0.535 0.000 1.186 278 T CB 0.248 69.387 68.868 0.452 0.000 1.163 278 T HN 0.049 nan 8.240 nan 0.000 0.399 279 I N 0.124 120.922 120.570 0.381 0.000 3.708 279 I HA 0.394 4.565 4.170 0.002 0.000 0.302 279 I C 0.077 176.283 176.117 0.149 0.000 1.255 279 I CA 0.480 61.933 61.300 0.256 0.000 1.362 279 I CB 0.633 38.662 38.000 0.047 0.000 1.100 279 I HN 0.115 nan 8.210 nan 0.000 0.434 280 I N 1.014 121.531 120.570 -0.089 0.000 2.828 280 I HA 0.349 4.520 4.170 0.002 0.000 0.302 280 I C -1.029 174.742 176.117 -0.578 0.000 1.101 280 I CA -0.802 60.260 61.300 -0.396 0.000 1.031 280 I CB 3.372 40.977 38.000 -0.658 0.000 1.231 280 I HN -0.196 nan 8.210 nan 0.000 0.427 281 I N 5.003 125.215 120.570 -0.595 0.000 2.437 281 I HA 0.205 4.376 4.170 0.002 0.000 0.279 281 I C -0.487 175.482 176.117 -0.247 0.000 1.028 281 I CA 0.204 61.124 61.300 -0.633 0.000 1.142 281 I CB 1.126 38.541 38.000 -0.975 0.000 1.266 281 I HN 0.605 nan 8.210 nan 0.000 0.461 282 F N 5.794 125.538 119.950 -0.343 0.000 2.017 282 F HA 0.190 4.718 4.527 0.002 0.000 0.245 282 F C 1.991 177.766 175.800 -0.041 0.000 1.060 282 F CA 0.831 58.724 58.000 -0.178 0.000 1.231 282 F CB 0.057 38.903 39.000 -0.256 0.000 1.527 282 F HN 0.491 nan 8.300 nan 0.000 0.636 283 H N 0.072 118.944 119.070 -0.331 0.000 2.352 283 H HA -0.137 4.421 4.556 0.002 0.000 0.299 283 H C 2.238 177.432 175.328 -0.225 0.000 1.097 283 H CA 1.592 57.429 56.048 -0.352 0.000 1.311 283 H CB -0.154 29.554 29.762 -0.089 0.000 1.377 283 H HN 0.352 nan 8.280 nan 0.000 0.504 284 S N 0.738 116.440 115.700 0.004 0.000 2.500 284 S HA -0.093 4.379 4.470 0.002 0.000 0.239 284 S C 1.884 176.515 174.600 0.052 0.000 0.989 284 S CA 0.729 58.962 58.200 0.054 0.000 0.951 284 S CB -0.361 62.910 63.200 0.120 0.000 0.759 284 S HN 0.327 nan 8.310 nan 0.000 0.523 285 L N -0.099 121.084 121.223 -0.066 0.000 2.270 285 L HA 0.212 4.553 4.340 0.002 0.000 0.210 285 L C 2.296 179.139 176.870 -0.045 0.000 1.104 285 L CA 0.528 55.343 54.840 -0.042 0.000 0.804 285 L CB -0.322 41.671 42.059 -0.110 0.000 0.937 285 L HN 0.311 nan 8.230 nan 0.000 0.450 286 L N -0.744 120.410 121.223 -0.115 0.000 2.162 286 L HA -0.072 4.270 4.340 0.002 0.000 0.205 286 L C 2.741 179.587 176.870 -0.038 0.000 1.086 286 L CA 1.469 56.252 54.840 -0.095 0.000 0.778 286 L CB -0.667 41.293 42.059 -0.166 0.000 0.928 286 L HN 0.345 nan 8.230 nan 0.000 0.446 287 T N -3.443 111.096 114.554 -0.024 0.000 3.023 287 T HA 0.090 4.441 4.350 0.002 0.000 0.266 287 T C 1.598 176.315 174.700 0.028 0.000 1.093 287 T CA 0.867 62.968 62.100 0.002 0.000 1.129 287 T CB 0.282 69.157 68.868 0.012 0.000 0.899 287 T HN 0.487 nan 8.240 nan 0.000 0.491 288 G N 0.844 109.674 108.800 0.051 0.000 2.217 288 G HA2 -0.365 3.596 3.960 0.002 0.000 0.246 288 G HA3 -0.365 3.596 3.960 0.002 0.000 0.246 288 G C 1.265 176.220 174.900 0.091 0.000 0.990 288 G CA 0.960 46.102 45.100 0.071 0.000 0.627 288 G HN 0.959 nan 8.290 nan 0.000 0.522 289 T N -1.451 113.160 114.554 0.096 0.000 2.803 289 T HA -0.037 4.314 4.350 0.002 0.000 0.269 289 T C 1.976 176.766 174.700 0.150 0.000 1.052 289 T CA 1.793 63.953 62.100 0.099 0.000 1.136 289 T CB -0.278 68.650 68.868 0.099 0.000 0.864 289 T HN 0.767 nan 8.240 nan 0.000 0.467 290 F N 2.732 122.742 119.950 0.100 0.000 2.084 290 F HA 0.225 4.753 4.527 0.002 0.000 0.296 290 F C 2.687 178.627 175.800 0.234 0.000 1.111 290 F CA 0.864 58.983 58.000 0.199 0.000 1.224 290 F CB -0.917 38.136 39.000 0.088 0.000 0.991 290 F HN 0.236 nan 8.300 nan 0.000 0.471 291 A N -0.078 122.850 122.820 0.180 0.000 1.940 291 A HA -0.234 4.088 4.320 0.002 0.000 0.219 291 A C 2.353 179.922 177.584 -0.024 0.000 1.176 291 A CA 2.464 54.548 52.037 0.079 0.000 0.631 291 A CB -1.427 17.657 19.000 0.140 0.000 0.814 291 A HN 0.556 nan 8.150 nan 0.000 0.446 292 S N -0.673 115.016 115.700 -0.018 0.000 2.395 292 S HA -0.070 4.402 4.470 0.002 0.000 0.225 292 S C 2.000 176.531 174.600 -0.116 0.000 1.027 292 S CA 0.865 59.038 58.200 -0.045 0.000 0.965 292 S CB -0.376 62.812 63.200 -0.020 0.000 0.812 292 S HN 0.595 nan 8.310 nan 0.000 0.482 293 R N -0.183 120.207 120.500 -0.183 0.000 2.092 293 R HA 0.051 4.393 4.340 0.002 0.000 0.231 293 R C 0.895 176.841 176.300 -0.591 0.000 1.119 293 R CA 1.458 57.332 56.100 -0.378 0.000 0.970 293 R CB -0.287 29.741 30.300 -0.453 0.000 0.864 293 R HN 0.557 nan 8.270 nan 0.000 0.440 294 Y N -0.610 119.501 120.300 -0.316 0.000 2.607 294 Y HA 0.289 4.840 4.550 0.002 0.000 0.266 294 Y C 1.032 176.827 175.900 -0.176 0.000 1.178 294 Y CA 0.017 57.953 58.100 -0.273 0.000 1.226 294 Y CB 0.852 39.022 38.460 -0.484 0.000 1.144 294 Y HN 0.172 nan 8.280 nan 0.000 0.528 295 G N 1.135 109.896 108.800 -0.064 0.000 2.323 295 G HA2 -0.307 3.654 3.960 0.002 0.000 0.292 295 G HA3 -0.307 3.654 3.960 0.002 0.000 0.292 295 G C 0.053 174.962 174.900 0.015 0.000 1.040 295 G CA 0.056 45.144 45.100 -0.020 0.000 0.942 295 G HN 0.170 nan 8.290 nan 0.000 0.506 296 K N -0.369 120.041 120.400 0.017 0.000 2.177 296 K HA 0.539 4.860 4.320 0.002 0.000 0.238 296 K C 0.139 176.782 176.600 0.071 0.000 1.015 296 K CA -1.014 55.317 56.287 0.073 0.000 0.922 296 K CB 0.581 33.171 32.500 0.149 0.000 1.127 296 K HN 0.190 nan 8.250 nan 0.000 0.469 297 D N -0.021 120.428 120.400 0.082 0.000 2.336 297 D HA 0.019 4.661 4.640 0.002 0.000 0.249 297 D C 0.610 176.955 176.300 0.075 0.000 1.213 297 D CA 0.091 54.130 54.000 0.065 0.000 0.870 297 D CB 0.701 41.535 40.800 0.056 0.000 1.076 297 D HN 0.560 nan 8.370 nan 0.000 0.483 298 T N 0.371 114.962 114.554 0.062 0.000 2.699 298 T HA -0.257 4.095 4.350 0.002 0.000 0.268 298 T C 1.782 176.516 174.700 0.057 0.000 1.036 298 T CA 1.730 63.868 62.100 0.063 0.000 1.147 298 T CB -0.642 68.253 68.868 0.044 0.000 0.862 298 T HN 0.382 nan 8.240 nan 0.000 0.446 299 T N 1.581 116.163 114.554 0.045 0.000 2.821 299 T HA -0.062 4.290 4.350 0.002 0.000 0.267 299 T C 2.262 176.987 174.700 0.042 0.000 1.046 299 T CA 1.697 63.820 62.100 0.038 0.000 1.139 299 T CB -0.848 68.038 68.868 0.031 0.000 0.871 299 T HN 0.525 nan 8.240 nan 0.000 0.454 300 T N 1.894 116.477 114.554 0.049 0.000 2.746 300 T HA -0.077 4.274 4.350 0.002 0.000 0.267 300 T C 2.424 177.156 174.700 0.054 0.000 1.039 300 T CA 1.351 63.480 62.100 0.049 0.000 1.142 300 T CB -0.336 68.564 68.868 0.054 0.000 0.866 300 T HN 0.324 nan 8.240 nan 0.000 0.444 301 S N 1.016 116.762 115.700 0.076 0.000 2.356 301 S HA -0.079 4.392 4.470 0.002 0.000 0.223 301 S C 2.355 176.982 174.600 0.044 0.000 1.032 301 S CA 0.914 59.163 58.200 0.080 0.000 1.005 301 S CB -0.561 62.729 63.200 0.149 0.000 0.867 301 S HN 0.281 nan 8.310 nan 0.000 0.449 302 V N 2.201 122.140 119.914 0.042 0.000 2.343 302 V HA -0.175 3.947 4.120 0.002 0.000 0.247 302 V C 2.566 178.676 176.094 0.027 0.000 1.051 302 V CA 1.782 64.096 62.300 0.023 0.000 1.036 302 V CB -0.681 31.156 31.823 0.023 0.000 0.654 302 V HN 0.388 nan 8.190 nan 0.000 0.451 303 R N -0.083 120.437 120.500 0.033 0.000 2.083 303 R HA -0.156 4.185 4.340 0.002 0.000 0.237 303 R C 2.291 178.617 176.300 0.042 0.000 1.137 303 R CA 1.997 58.118 56.100 0.036 0.000 0.951 303 R CB -0.316 30.003 30.300 0.032 0.000 0.851 303 R HN 0.470 nan 8.270 nan 0.000 0.434 304 I N -0.161 120.432 120.570 0.038 0.000 2.202 304 I HA -0.173 3.999 4.170 0.002 0.000 0.242 304 I C 2.505 178.666 176.117 0.073 0.000 1.091 304 I CA 1.441 62.764 61.300 0.039 0.000 1.368 304 I CB -0.691 37.319 38.000 0.016 0.000 1.058 304 I HN 0.394 nan 8.210 nan 0.000 0.410 305 G N 0.878 109.713 108.800 0.059 0.000 2.442 305 G HA2 -0.212 3.750 3.960 0.002 0.000 0.219 305 G HA3 -0.212 3.750 3.960 0.002 0.000 0.219 305 G C 1.742 176.725 174.900 0.138 0.000 1.141 305 G CA 0.526 45.668 45.100 0.070 0.000 0.763 305 G HN 0.256 nan 8.290 nan 0.000 0.554 306 L N -0.512 120.767 121.223 0.094 0.000 2.072 306 L HA 0.037 4.378 4.340 0.002 0.000 0.205 306 L C 3.082 180.040 176.870 0.145 0.000 1.079 306 L CA 0.867 55.776 54.840 0.115 0.000 0.752 306 L CB -0.226 41.875 42.059 0.071 0.000 0.906 306 L HN 0.253 nan 8.230 nan 0.000 0.436 307 M N -1.434 118.236 119.600 0.117 0.000 2.117 307 M HA -0.265 4.217 4.480 0.002 0.000 0.262 307 M C 2.282 178.663 176.300 0.136 0.000 1.065 307 M CA 1.760 57.124 55.300 0.106 0.000 1.114 307 M CB -0.202 32.441 32.600 0.072 0.000 1.361 307 M HN 0.253 nan 8.290 nan 0.000 0.408 308 M N 0.441 120.147 119.600 0.177 0.000 2.156 308 M HA -0.158 4.323 4.480 0.002 0.000 0.264 308 M C 1.921 178.365 176.300 0.239 0.000 1.067 308 M CA 1.787 57.200 55.300 0.189 0.000 1.131 308 M CB -0.361 32.382 32.600 0.238 0.000 1.368 308 M HN 0.240 nan 8.290 nan 0.000 0.416 309 E N -0.209 120.263 120.200 0.453 0.000 2.085 309 E HA -0.292 4.059 4.350 0.002 0.000 0.194 309 E C 1.959 178.800 176.600 0.403 0.000 0.994 309 E CA 1.720 58.453 56.400 0.555 0.000 0.801 309 E CB -0.292 29.767 29.700 0.599 0.000 0.743 309 E HN 0.752 nan 8.360 nan 0.000 0.453 310 E N -0.050 120.315 120.200 0.276 0.000 2.072 310 E HA -0.200 4.151 4.350 0.002 0.000 0.191 310 E C 2.190 178.877 176.600 0.145 0.000 0.985 310 E CA 1.341 57.870 56.400 0.216 0.000 0.801 310 E CB -0.055 29.731 29.700 0.143 0.000 0.750 310 E HN 0.384 nan 8.360 nan 0.000 0.452 311 M N 0.297 119.946 119.600 0.082 0.000 2.159 311 M HA -0.159 4.322 4.480 0.002 0.000 0.263 311 M C 2.377 178.624 176.300 -0.088 0.000 1.063 311 M CA 1.209 56.508 55.300 -0.003 0.000 1.110 311 M CB -0.360 32.239 32.600 -0.002 0.000 1.374 311 M HN 0.191 nan 8.290 nan 0.000 0.411 312 I N -0.414 120.074 120.570 -0.137 0.000 2.163 312 I HA -0.280 3.892 4.170 0.002 0.000 0.243 312 I C 1.980 177.827 176.117 -0.450 0.000 1.085 312 I CA 1.690 62.773 61.300 -0.362 0.000 1.347 312 I CB -0.355 37.303 38.000 -0.570 0.000 1.044 312 I HN 0.148 nan 8.210 nan 0.000 0.408 313 F N -0.060 119.839 119.950 -0.085 0.000 2.615 313 F HA -0.029 4.499 4.527 0.002 0.000 0.297 313 F C 2.283 178.078 175.800 -0.007 0.000 1.124 313 F CA 0.464 58.425 58.000 -0.065 0.000 1.451 313 F CB -0.403 38.625 39.000 0.046 0.000 1.103 313 F HN 0.105 nan 8.300 nan 0.000 0.569 314 N N 0.901 119.675 118.700 0.123 0.000 2.216 314 N HA -0.114 4.627 4.740 0.002 0.000 0.183 314 N C 1.903 177.429 175.510 0.026 0.000 1.017 314 N CA 0.862 53.957 53.050 0.075 0.000 0.861 314 N CB 0.006 38.523 38.487 0.049 0.000 0.986 314 N HN 0.383 nan 8.380 nan 0.000 0.428 315 L N 0.167 121.365 121.223 -0.041 0.000 2.209 315 L HA 0.136 4.478 4.340 0.002 0.000 0.207 315 L C 2.126 178.959 176.870 -0.063 0.000 1.094 315 L CA 0.782 55.588 54.840 -0.057 0.000 0.790 315 L CB -0.208 41.718 42.059 -0.220 0.000 0.932 315 L HN 0.028 nan 8.230 nan 0.000 0.447 316 A N -0.396 122.348 122.820 -0.125 0.000 1.929 316 A HA -0.161 4.161 4.320 0.002 0.000 0.216 316 A C 1.854 179.465 177.584 0.044 0.000 1.176 316 A CA 1.609 53.560 52.037 -0.144 0.000 0.628 316 A CB -0.447 18.281 19.000 -0.454 0.000 0.816 316 A HN 0.444 nan 8.150 nan 0.000 0.444 317 D N -0.636 119.841 120.400 0.129 0.000 2.103 317 D HA -0.063 4.579 4.640 0.002 0.000 0.199 317 D C 1.919 178.184 176.300 -0.058 0.000 0.978 317 D CA 1.843 55.928 54.000 0.142 0.000 0.829 317 D CB -0.475 40.427 40.800 0.169 0.000 0.981 317 D HN 0.353 nan 8.370 nan 0.000 0.464 318 T N -0.521 113.968 114.554 -0.108 0.000 2.942 318 T HA -0.068 4.283 4.350 0.002 0.000 0.265 318 T C 1.198 175.539 174.700 -0.599 0.000 1.062 318 T CA 1.109 63.022 62.100 -0.311 0.000 1.139 318 T CB 0.030 68.729 68.868 -0.282 0.000 0.883 318 T HN 0.256 nan 8.240 nan 0.000 0.468 319 H N -0.871 118.001 119.070 -0.329 0.000 3.017 319 H HA 0.430 4.987 4.556 0.002 0.000 0.255 319 H C 0.567 175.556 175.328 -0.564 0.000 0.990 319 H CA 0.100 55.880 56.048 -0.447 0.000 1.205 319 H CB 0.439 29.983 29.762 -0.363 0.000 1.460 319 H HN 0.128 nan 8.280 nan 0.000 0.478 320 L N 1.411 122.473 121.223 -0.269 0.000 3.096 320 L HA 0.222 4.563 4.340 0.002 0.000 0.247 320 L C -0.536 176.333 176.870 -0.002 0.000 1.321 320 L CA -0.570 54.180 54.840 -0.149 0.000 1.044 320 L CB -0.470 41.570 42.059 -0.031 0.000 1.434 320 L HN 0.147 nan 8.230 nan 0.000 0.533 321 F N -1.246 118.653 119.950 -0.084 0.000 2.593 321 F HA -0.325 4.204 4.527 0.003 0.000 0.180 321 F C 1.559 177.371 175.800 0.021 0.000 1.086 321 F CA 0.364 58.307 58.000 -0.094 0.000 0.785 321 F CB -1.859 37.033 39.000 -0.181 0.000 0.605 321 F HN 0.281 nan 8.300 nan 0.000 0.829 322 F N 1.435 121.396 119.950 0.019 0.000 2.234 322 F HA -0.153 4.375 4.527 0.002 0.000 0.299 322 F C 2.022 177.859 175.800 0.061 0.000 1.087 322 F CA 1.803 59.837 58.000 0.056 0.000 1.340 322 F CB -0.354 38.693 39.000 0.078 0.000 1.031 322 F HN 0.128 nan 8.300 nan 0.000 0.500 323 N N 0.587 119.246 118.700 -0.068 0.000 2.166 323 N HA -0.164 4.577 4.740 0.002 0.000 0.186 323 N C 1.394 176.837 175.510 -0.111 0.000 1.019 323 N CA 1.554 54.501 53.050 -0.172 0.000 0.856 323 N CB -0.381 38.047 38.487 -0.097 0.000 0.993 323 N HN 0.340 nan 8.380 nan 0.000 0.426 324 D N 1.079 121.451 120.400 -0.045 0.000 2.084 324 D HA -0.023 4.619 4.640 0.002 0.000 0.199 324 D C 1.979 178.287 176.300 0.014 0.000 0.981 324 D CA 0.639 54.642 54.000 0.004 0.000 0.841 324 D CB -0.431 40.365 40.800 -0.006 0.000 0.997 324 D HN 0.188 nan 8.370 nan 0.000 0.454 325 L N 1.045 122.269 121.223 0.001 0.000 2.622 325 L HA -0.046 4.295 4.340 0.002 0.000 0.233 325 L C 2.082 179.004 176.870 0.086 0.000 1.156 325 L CA 0.204 55.054 54.840 0.017 0.000 0.866 325 L CB -0.358 41.679 42.059 -0.036 0.000 0.980 325 L HN -0.021 nan 8.230 nan 0.000 0.448 326 E N 1.241 121.408 120.200 -0.055 0.000 2.147 326 E HA -0.242 4.109 4.350 0.002 0.000 0.199 326 E C 0.613 177.221 176.600 0.012 0.000 1.005 326 E CA 1.513 57.806 56.400 -0.179 0.000 0.810 326 E CB 0.078 29.528 29.700 -0.418 0.000 0.736 326 E HN 0.373 nan 8.360 nan 0.000 0.460 327 D N -0.884 119.544 120.400 0.047 0.000 3.035 327 D HA 0.164 4.805 4.640 0.002 0.000 0.290 327 D C -0.784 175.602 176.300 0.143 0.000 1.360 327 D CA -0.064 53.988 54.000 0.086 0.000 0.862 327 D CB 0.329 41.167 40.800 0.063 0.000 1.078 327 D HN 0.133 nan 8.370 nan 0.000 0.487 328 C N 0.788 120.193 119.300 0.175 0.000 3.254 328 C HA 0.095 4.556 4.460 0.002 0.000 0.264 328 C C -0.043 175.084 174.990 0.229 0.000 2.396 328 C CA -1.145 58.006 59.018 0.223 0.000 1.468 328 C CB -0.624 27.259 27.740 0.237 0.000 2.871 328 C HN 0.144 nan 8.230 nan 0.000 0.480 329 D N 2.974 123.484 120.400 0.183 0.000 2.661 329 D HA 0.030 4.671 4.640 0.002 0.000 0.244 329 D C 0.378 176.751 176.300 0.122 0.000 1.196 329 D CA 1.295 55.392 54.000 0.161 0.000 0.881 329 D CB 0.509 41.387 40.800 0.130 0.000 1.141 329 D HN 0.423 nan 8.370 nan 0.000 0.530 330 Q N 2.082 121.936 119.800 0.090 0.000 2.282 330 Q HA 0.307 4.649 4.340 0.002 0.000 0.260 330 Q C 1.339 177.337 176.000 -0.002 0.000 0.964 330 Q CA -0.621 55.176 55.803 -0.010 0.000 0.880 330 Q CB 1.942 30.551 28.738 -0.216 0.000 1.286 330 Q HN 0.456 nan 8.270 nan 0.000 0.445 331 I N 0.293 120.878 120.570 0.024 0.000 2.286 331 I HA -0.197 3.975 4.170 0.002 0.000 0.248 331 I C 1.272 177.425 176.117 0.060 0.000 1.115 331 I CA 1.280 62.624 61.300 0.073 0.000 1.392 331 I CB -0.034 38.034 38.000 0.113 0.000 1.065 331 I HN 0.552 nan 8.210 nan 0.000 0.418 332 H N -1.538 117.427 119.070 -0.176 0.000 2.931 332 H HA 0.263 4.821 4.556 0.002 0.000 0.331 332 H C 0.549 175.659 175.328 -0.363 0.000 1.273 332 H CA -0.767 55.083 56.048 -0.331 0.000 1.171 332 H CB 2.098 31.620 29.762 -0.399 0.000 1.898 332 H HN -0.269 nan 8.280 nan 0.000 0.562 333 V N 0.062 119.559 119.914 -0.694 0.000 2.255 333 V HA -0.145 3.976 4.120 0.002 0.000 0.243 333 V C 0.759 176.426 176.094 -0.712 0.000 1.038 333 V CA 1.650 63.530 62.300 -0.700 0.000 1.008 333 V CB -0.256 31.243 31.823 -0.540 0.000 0.645 333 V HN 0.695 nan 8.190 nan 0.000 0.449 334 D N 0.628 120.550 120.400 -0.796 0.000 2.676 334 D HA 0.046 4.687 4.640 0.002 0.000 0.239 334 D C 0.341 176.462 176.300 -0.297 0.000 1.213 334 D CA 0.168 53.905 54.000 -0.439 0.000 0.835 334 D CB -0.004 40.595 40.800 -0.334 0.000 1.009 334 D HN 0.410 nan 8.370 nan 0.000 0.479 335 D N 0.058 120.275 120.400 -0.305 0.000 2.323 335 D HA 0.000 4.641 4.640 0.002 0.000 0.239 335 D C 1.561 177.795 176.300 -0.110 0.000 1.129 335 D CA 0.147 54.054 54.000 -0.154 0.000 0.865 335 D CB 0.986 41.716 40.800 -0.117 0.000 0.913 335 D HN 0.134 nan 8.370 nan 0.000 0.517 336 V N -1.083 118.759 119.914 -0.119 0.000 3.444 336 V HA -0.023 4.098 4.120 0.002 0.000 0.210 336 V C 1.915 177.979 176.094 -0.050 0.000 1.217 336 V CA 0.455 62.716 62.300 -0.065 0.000 1.302 336 V CB -0.463 31.337 31.823 -0.038 0.000 1.341 336 V HN 0.158 nan 8.190 nan 0.000 0.522 337 S N 0.689 116.362 115.700 -0.046 0.000 2.862 337 S HA -0.441 4.030 4.470 0.002 0.000 0.370 337 S C 1.844 176.434 174.600 -0.017 0.000 1.604 337 S CA 2.693 60.879 58.200 -0.024 0.000 1.100 337 S CB -1.053 62.127 63.200 -0.033 0.000 0.976 337 S HN 0.608 nan 8.310 nan 0.000 0.479 338 S N 0.930 116.618 115.700 -0.020 0.000 2.442 338 S HA -0.057 4.415 4.470 0.002 0.000 0.236 338 S C 0.472 175.059 174.600 -0.021 0.000 1.007 338 S CA 1.330 59.523 58.200 -0.013 0.000 0.965 338 S CB -0.355 62.841 63.200 -0.007 0.000 0.773 338 S HN 0.795 nan 8.310 nan 0.000 0.504 339 D N 1.305 121.681 120.400 -0.041 0.000 3.071 339 D HA 0.268 4.910 4.640 0.002 0.000 0.259 339 D C -0.142 176.086 176.300 -0.119 0.000 1.331 339 D CA -0.102 53.855 54.000 -0.073 0.000 0.861 339 D CB 0.257 41.006 40.800 -0.086 0.000 1.059 339 D HN 0.222 nan 8.370 nan 0.000 0.486 340 D N 0.580 120.942 120.400 -0.063 0.000 2.732 340 D HA 0.332 4.974 4.640 0.002 0.000 0.292 340 D C -1.300 175.023 176.300 0.038 0.000 1.135 340 D CA -0.783 53.202 54.000 -0.024 0.000 1.071 340 D CB 1.412 42.261 40.800 0.083 0.000 1.457 340 D HN 0.075 nan 8.370 nan 0.000 0.547 341 N N 0.020 118.814 118.700 0.157 0.000 3.354 341 N HA 0.368 5.110 4.740 0.002 0.000 0.196 341 N C 0.480 176.090 175.510 0.166 0.000 1.486 341 N CA -0.164 52.964 53.050 0.130 0.000 0.768 341 N CB 0.815 39.359 38.487 0.096 0.000 1.625 341 N HN 0.653 nan 8.380 nan 0.000 0.636 342 G N 1.518 110.380 108.800 0.104 0.000 2.660 342 G HA2 -0.340 3.621 3.960 0.002 0.000 0.338 342 G HA3 -0.340 3.621 3.960 0.002 0.000 0.338 342 G C -0.481 174.428 174.900 0.016 0.000 1.336 342 G CA 0.912 46.043 45.100 0.052 0.000 0.990 342 G HN 1.039 nan 8.290 nan 0.000 0.537 343 Q N -0.746 119.045 119.800 -0.016 0.000 2.336 343 Q HA -0.107 4.234 4.340 0.002 0.000 0.332 343 Q C -1.107 174.788 176.000 -0.175 0.000 1.265 343 Q CA 0.612 56.364 55.803 -0.086 0.000 0.828 343 Q CB -0.912 27.759 28.738 -0.112 0.000 0.984 343 Q HN 0.712 nan 8.270 nan 0.000 0.317 344 D N 3.751 124.094 120.400 -0.094 0.000 2.597 344 D HA 0.073 4.714 4.640 0.002 0.000 0.228 344 D C 1.024 177.272 176.300 -0.088 0.000 1.120 344 D CA -0.029 53.922 54.000 -0.082 0.000 1.083 344 D CB 0.013 40.792 40.800 -0.035 0.000 1.116 344 D HN 0.350 nan 8.370 nan 0.000 0.487 345 L N -1.224 119.888 121.223 -0.186 0.000 3.499 345 L HA 0.028 4.369 4.340 0.002 0.000 0.265 345 L C 1.161 178.047 176.870 0.025 0.000 1.324 345 L CA 0.163 54.910 54.840 -0.155 0.000 1.067 345 L CB -1.187 40.561 42.059 -0.518 0.000 1.487 345 L HN -0.138 nan 8.230 nan 0.000 0.415 346 S N -0.580 115.145 115.700 0.041 0.000 2.527 346 S HA -0.045 4.426 4.470 0.002 0.000 0.222 346 S C 1.696 176.364 174.600 0.113 0.000 0.985 346 S CA 1.042 59.296 58.200 0.090 0.000 0.921 346 S CB -0.197 63.036 63.200 0.054 0.000 0.772 346 S HN 0.834 nan 8.310 nan 0.000 0.529 347 T N -2.255 112.355 114.554 0.093 0.000 3.023 347 T HA 0.252 4.604 4.350 0.002 0.000 0.253 347 T C 0.431 175.184 174.700 0.087 0.000 1.038 347 T CA -0.453 61.694 62.100 0.079 0.000 0.962 347 T CB -0.399 68.492 68.868 0.038 0.000 1.018 347 T HN 0.275 nan 8.240 nan 0.000 0.521 348 Y N 2.908 123.166 120.300 -0.070 0.000 2.607 348 Y HA 0.228 4.779 4.550 0.002 0.000 0.348 348 Y C 0.505 176.320 175.900 -0.142 0.000 1.261 348 Y CA 0.107 58.081 58.100 -0.210 0.000 1.480 348 Y CB 0.413 38.580 38.460 -0.488 0.000 1.358 348 Y HN 0.120 nan 8.280 nan 0.000 0.630 349 N N 4.976 123.456 118.700 -0.366 0.000 2.682 349 N HA 0.076 4.818 4.740 0.002 0.000 0.252 349 N C -0.350 175.127 175.510 -0.055 0.000 1.081 349 N CA -0.211 52.794 53.050 -0.075 0.000 0.844 349 N CB -0.011 38.419 38.487 -0.095 0.000 1.167 349 N HN 0.624 nan 8.380 nan 0.000 0.523 350 F N 0.794 120.913 119.950 0.282 0.000 2.216 350 F HA -0.111 4.417 4.527 0.002 0.000 0.300 350 F C 2.410 178.314 175.800 0.174 0.000 1.085 350 F CA 0.716 58.902 58.000 0.311 0.000 1.326 350 F CB -0.385 38.832 39.000 0.360 0.000 1.027 350 F HN 0.433 nan 8.300 nan 0.000 0.497 351 S N -0.911 114.977 115.700 0.312 0.000 2.720 351 S HA 0.440 4.912 4.470 0.002 0.000 0.222 351 S C 1.276 175.962 174.600 0.143 0.000 0.958 351 S CA 0.226 58.534 58.200 0.180 0.000 0.943 351 S CB -0.414 62.861 63.200 0.125 0.000 0.779 351 S HN 0.273 nan 8.310 nan 0.000 0.526 352 A N 2.520 125.411 122.820 0.117 0.000 2.068 352 A HA 0.247 4.568 4.320 0.002 0.000 0.206 352 A C 0.702 178.327 177.584 0.069 0.000 1.822 352 A CA 0.204 52.273 52.037 0.054 0.000 0.899 352 A CB -0.576 18.400 19.000 -0.041 0.000 1.251 352 A HN 0.632 nan 8.150 nan 0.000 0.599 353 D N 1.160 121.565 120.400 0.009 0.000 2.405 353 D HA 0.203 4.844 4.640 0.002 0.000 0.232 353 D C 0.670 177.081 176.300 0.185 0.000 1.240 353 D CA 0.603 54.634 54.000 0.052 0.000 0.881 353 D CB 0.212 41.040 40.800 0.046 0.000 1.222 353 D HN 0.330 nan 8.370 nan 0.000 0.482 354 G N -0.193 108.709 108.800 0.171 0.000 2.491 354 G HA2 0.394 4.356 3.960 0.002 0.000 0.238 354 G HA3 0.394 4.356 3.960 0.002 0.000 0.238 354 G C -0.582 174.551 174.900 0.389 0.000 1.277 354 G CA -0.378 44.851 45.100 0.215 0.000 0.851 354 G HN 0.616 nan 8.290 nan 0.000 0.573 355 F N 1.820 121.938 119.950 0.281 0.000 2.678 355 F HA 0.765 5.293 4.527 0.002 0.000 0.308 355 F C -0.796 175.276 175.800 0.454 0.000 1.118 355 F CA -1.177 57.023 58.000 0.333 0.000 0.959 355 F CB 1.622 40.740 39.000 0.197 0.000 1.305 355 F HN 0.914 nan 8.300 nan 0.000 0.443 376 W N 0.715 122.020 121.300 0.009 0.000 2.425 376 W HA 0.132 4.794 4.660 0.002 0.000 0.277 376 W C 1.982 178.472 176.519 -0.049 0.000 1.231 376 W CA 1.523 58.877 57.345 0.016 0.000 1.248 376 W CB -0.004 29.494 29.460 0.064 0.000 1.117 376 W HN 0.061 nan 8.180 nan 0.000 0.568 377 M N 0.419 119.992 119.600 -0.044 0.000 2.419 377 M HA -0.014 4.468 4.480 0.002 0.000 0.264 377 M C 1.516 177.614 176.300 -0.337 0.000 1.082 377 M CA 1.330 56.475 55.300 -0.258 0.000 1.119 377 M CB -0.816 31.776 32.600 -0.013 0.000 1.398 377 M HN -0.039 nan 8.290 nan 0.000 0.453 378 R N -0.286 120.016 120.500 -0.330 0.000 2.223 378 R HA 0.081 4.422 4.340 0.002 0.000 0.198 378 R C 1.779 177.583 176.300 -0.827 0.000 0.984 378 R CA 0.655 56.442 56.100 -0.522 0.000 1.018 378 R CB -0.117 29.915 30.300 -0.446 0.000 0.945 378 R HN 0.277 nan 8.270 nan 0.000 0.479 379 K N 0.356 120.434 120.400 -0.537 0.000 2.400 379 K HA 0.134 4.456 4.320 0.002 0.000 0.194 379 K C 1.398 177.777 176.600 -0.368 0.000 1.033 379 K CA 0.238 56.291 56.287 -0.391 0.000 1.021 379 K CB 0.173 32.600 32.500 -0.122 0.000 0.808 379 K HN 0.081 nan 8.250 nan 0.000 0.505 380 L N 0.655 121.567 121.223 -0.520 0.000 2.102 380 L HA 0.097 4.438 4.340 0.002 0.000 0.202 380 L C 2.018 178.691 176.870 -0.329 0.000 1.076 380 L CA 1.540 56.048 54.840 -0.553 0.000 0.761 380 L CB -0.846 40.669 42.059 -0.906 0.000 0.921 380 L HN 0.046 nan 8.230 nan 0.000 0.444 381 A N -0.644 122.030 122.820 -0.243 0.000 2.125 381 A HA -0.165 4.157 4.320 0.002 0.000 0.219 381 A C 2.083 179.724 177.584 0.095 0.000 1.156 381 A CA 1.002 53.015 52.037 -0.039 0.000 0.671 381 A CB -0.827 18.135 19.000 -0.065 0.000 0.794 381 A HN 0.556 nan 8.150 nan 0.000 0.459 382 F N -0.523 119.291 119.950 -0.227 0.000 2.206 382 F HA -0.112 4.416 4.527 0.002 0.000 0.298 382 F C 2.689 178.349 175.800 -0.233 0.000 1.090 382 F CA 0.589 58.431 58.000 -0.262 0.000 1.323 382 F CB -0.023 38.691 39.000 -0.476 0.000 1.028 382 F HN 0.200 nan 8.300 nan 0.000 0.492 383 R N -0.659 119.727 120.500 -0.191 0.000 2.115 383 R HA -0.142 4.199 4.340 0.002 0.000 0.226 383 R C 1.873 177.955 176.300 -0.363 0.000 1.100 383 R CA 1.226 56.942 56.100 -0.640 0.000 0.980 383 R CB -0.566 29.185 30.300 -0.914 0.000 0.875 383 R HN 0.377 nan 8.270 nan 0.000 0.445 384 Y N 0.259 120.476 120.300 -0.138 0.000 2.337 384 Y HA -0.076 4.476 4.550 0.002 0.000 0.293 384 Y C 2.671 178.540 175.900 -0.052 0.000 1.123 384 Y CA 0.631 58.683 58.100 -0.080 0.000 1.201 384 Y CB 0.132 38.531 38.460 -0.102 0.000 1.011 384 Y HN -0.038 nan 8.280 nan 0.000 0.545 385 R N 0.305 120.877 120.500 0.120 0.000 2.200 385 R HA -0.101 4.240 4.340 0.002 0.000 0.208 385 R C 2.126 178.460 176.300 0.057 0.000 1.033 385 R CA 0.563 56.703 56.100 0.067 0.000 1.000 385 R CB 0.051 30.378 30.300 0.046 0.000 0.906 385 R HN 0.085 nan 8.270 nan 0.000 0.462 386 R N 0.008 120.541 120.500 0.055 0.000 2.093 386 R HA 0.009 4.351 4.340 0.002 0.000 0.224 386 R C 1.838 178.225 176.300 0.144 0.000 1.101 386 R CA 1.190 57.344 56.100 0.089 0.000 0.979 386 R CB -0.507 29.840 30.300 0.078 0.000 0.877 386 R HN 0.049 nan 8.270 nan 0.000 0.441 387 V N 1.108 121.126 119.914 0.172 0.000 2.237 387 V HA -0.255 3.866 4.120 0.002 0.000 0.245 387 V C 2.284 178.473 176.094 0.159 0.000 1.046 387 V CA 2.192 64.604 62.300 0.187 0.000 1.007 387 V CB -0.528 31.423 31.823 0.214 0.000 0.638 387 V HN 0.395 nan 8.190 nan 0.000 0.445 388 K N -0.332 120.141 120.400 0.122 0.000 2.173 388 K HA -0.285 4.037 4.320 0.002 0.000 0.207 388 K C 2.040 178.726 176.600 0.143 0.000 1.046 388 K CA 2.161 58.506 56.287 0.096 0.000 0.929 388 K CB -0.120 32.400 32.500 0.033 0.000 0.720 388 K HN 0.621 nan 8.250 nan 0.000 0.453 389 E N -0.316 119.957 120.200 0.122 0.000 2.107 389 E HA -0.137 4.215 4.350 0.002 0.000 0.191 389 E C 1.988 178.677 176.600 0.149 0.000 0.982 389 E CA 1.245 57.712 56.400 0.111 0.000 0.809 389 E CB -0.004 29.748 29.700 0.085 0.000 0.756 389 E HN 0.383 nan 8.360 nan 0.000 0.459 390 M N -0.401 119.315 119.600 0.194 0.000 2.349 390 M HA -0.072 4.409 4.480 0.002 0.000 0.266 390 M C 2.044 178.515 176.300 0.286 0.000 1.076 390 M CA 0.880 56.355 55.300 0.291 0.000 1.126 390 M CB -0.111 32.590 32.600 0.168 0.000 1.392 390 M HN 0.130 nan 8.290 nan 0.000 0.440 391 Y N 1.805 122.163 120.300 0.097 0.000 2.163 391 Y HA -0.163 4.388 4.550 0.002 0.000 0.288 391 Y C 2.106 178.044 175.900 0.064 0.000 1.136 391 Y CA 1.673 59.810 58.100 0.062 0.000 1.147 391 Y CB -0.154 38.328 38.460 0.037 0.000 0.987 391 Y HN 0.237 nan 8.280 nan 0.000 0.509 392 N N -0.773 118.024 118.700 0.162 0.000 2.354 392 N HA -0.095 4.646 4.740 0.002 0.000 0.179 392 N C 1.618 177.096 175.510 -0.055 0.000 1.021 392 N CA 1.662 54.743 53.050 0.051 0.000 0.887 392 N CB -0.346 38.212 38.487 0.117 0.000 0.974 392 N HN 0.541 nan 8.380 nan 0.000 0.437 393 T N -3.400 111.112 114.554 -0.070 0.000 3.081 393 T HA 0.110 4.461 4.350 0.002 0.000 0.250 393 T C 1.036 175.435 174.700 -0.501 0.000 1.100 393 T CA 0.281 62.221 62.100 -0.267 0.000 1.038 393 T CB -0.191 68.485 68.868 -0.321 0.000 0.962 393 T HN 0.169 nan 8.240 nan 0.000 0.516 394 Y N 0.825 121.042 120.300 -0.139 0.000 2.499 394 Y HA 0.332 4.883 4.550 0.002 0.000 0.253 394 Y C 2.056 177.812 175.900 -0.241 0.000 1.105 394 Y CA -0.900 57.092 58.100 -0.179 0.000 1.240 394 Y CB 0.617 38.962 38.460 -0.192 0.000 1.289 394 Y HN 0.163 nan 8.280 nan 0.000 0.534 395 K N -0.089 120.189 120.400 -0.203 0.000 2.211 395 K HA -0.116 4.206 4.320 0.002 0.000 0.204 395 K C 0.434 176.944 176.600 -0.151 0.000 1.047 395 K CA 1.751 57.850 56.287 -0.313 0.000 0.935 395 K CB -0.097 32.090 32.500 -0.522 0.000 0.728 395 K HN 0.173 nan 8.250 nan 0.000 0.452 396 N N 0.661 119.298 118.700 -0.105 0.000 2.234 396 N HA 0.012 4.753 4.740 0.002 0.000 0.227 396 N C -0.789 174.704 175.510 -0.030 0.000 1.151 396 N CA 0.074 53.092 53.050 -0.054 0.000 0.865 396 N CB 0.684 39.136 38.487 -0.057 0.000 1.066 396 N HN 0.271 nan 8.380 nan 0.000 0.515 397 N N 0.157 118.842 118.700 -0.025 0.000 2.700 397 N HA 0.086 4.827 4.740 0.002 0.000 0.242 397 N C 0.398 175.942 175.510 0.056 0.000 1.541 397 N CA -0.133 52.925 53.050 0.014 0.000 0.764 397 N CB 0.137 38.602 38.487 -0.035 0.000 1.319 397 N HN -0.322 nan 8.380 nan 0.000 0.518 398 V N 0.252 120.129 119.914 -0.061 0.000 2.548 398 V HA 0.028 4.149 4.120 0.002 0.000 0.249 398 V C 2.384 178.305 176.094 -0.288 0.000 1.055 398 V CA 2.189 64.316 62.300 -0.289 0.000 1.065 398 V CB -0.693 30.718 31.823 -0.686 0.000 0.681 398 V HN 0.634 nan 8.190 nan 0.000 0.462 399 G N 0.448 109.181 108.800 -0.112 0.000 2.450 399 G HA2 -0.170 3.791 3.960 0.002 0.000 0.220 399 G HA3 -0.170 3.791 3.960 0.002 0.000 0.220 399 G C 1.473 176.345 174.900 -0.046 0.000 1.130 399 G CA 0.884 45.954 45.100 -0.050 0.000 0.760 399 G HN 0.610 nan 8.290 nan 0.000 0.557 400 G N -0.282 108.536 108.800 0.029 0.000 2.920 400 G HA2 0.199 4.161 3.960 0.002 0.000 0.208 400 G HA3 0.199 4.161 3.960 0.002 0.000 0.208 400 G C 1.367 176.288 174.900 0.034 0.000 1.159 400 G CA 0.555 45.719 45.100 0.106 0.000 0.784 400 G HN 0.394 nan 8.290 nan 0.000 0.535 401 L N -0.823 120.232 121.223 -0.280 0.000 2.500 401 L HA 0.477 4.818 4.340 0.002 0.000 0.219 401 L C 1.711 178.213 176.870 -0.614 0.000 1.057 401 L CA 0.924 55.315 54.840 -0.748 0.000 0.854 401 L CB 0.270 41.663 42.059 -1.111 0.000 1.078 401 L HN 0.058 nan 8.230 nan 0.000 0.480 402 I N 0.421 120.727 120.570 -0.440 0.000 4.018 402 I HA 0.508 4.679 4.170 0.002 0.000 0.337 402 I C 0.733 176.772 176.117 -0.130 0.000 1.327 402 I CA 0.285 61.398 61.300 -0.312 0.000 1.100 402 I CB -0.239 37.547 38.000 -0.357 0.000 1.025 402 I HN 0.228 nan 8.210 nan 0.000 0.396 403 G N 0.400 109.139 108.800 -0.101 0.000 2.785 403 G HA2 -0.208 3.754 3.960 0.002 0.000 0.686 403 G HA3 -0.208 3.754 3.960 0.002 0.000 0.686 403 G C 0.572 175.460 174.900 -0.019 0.000 1.155 403 G CA -0.217 44.860 45.100 -0.039 0.000 0.760 403 G HN 0.046 nan 8.290 nan 0.000 0.624 404 T N 3.156 117.710 114.554 -0.000 0.000 2.620 404 T HA -0.137 4.214 4.350 0.002 0.000 0.267 404 T C 0.636 175.349 174.700 0.021 0.000 1.044 404 T CA 2.536 64.645 62.100 0.015 0.000 1.161 404 T CB -0.839 68.037 68.868 0.014 0.000 0.862 404 T HN 0.677 nan 8.240 nan 0.000 0.438 405 P HA -0.092 nan 4.420 nan 0.000 0.216 405 P C 1.212 178.529 177.300 0.027 0.000 1.150 405 P CA 1.439 64.549 63.100 0.018 0.000 0.837 405 P CB -0.008 31.699 31.700 0.011 0.000 0.786 406 K N -0.442 119.970 120.400 0.020 0.000 2.186 406 K HA -0.025 4.296 4.320 0.002 0.000 0.202 406 K C 2.561 179.212 176.600 0.085 0.000 1.052 406 K CA 0.410 56.715 56.287 0.030 0.000 0.965 406 K CB -0.156 32.335 32.500 -0.016 0.000 0.746 406 K HN -0.009 nan 8.250 nan 0.000 0.457 407 R N 1.914 122.464 120.500 0.082 0.000 2.083 407 R HA -0.193 4.148 4.340 0.002 0.000 0.237 407 R C 2.043 178.479 176.300 0.226 0.000 1.137 407 R CA 1.825 58.049 56.100 0.206 0.000 0.951 407 R CB -0.077 30.309 30.300 0.143 0.000 0.851 407 R HN 0.176 nan 8.270 nan 0.000 0.434 408 E N -0.358 119.909 120.200 0.112 0.000 2.110 408 E HA -0.171 4.180 4.350 0.002 0.000 0.193 408 E C 1.531 178.161 176.600 0.049 0.000 0.988 408 E CA 1.809 58.246 56.400 0.062 0.000 0.804 408 E CB 0.043 29.763 29.700 0.034 0.000 0.745 408 E HN 0.614 nan 8.360 nan 0.000 0.458 409 T N -2.382 112.216 114.554 0.075 0.000 3.043 409 T HA -0.099 4.252 4.350 0.002 0.000 0.263 409 T C 1.409 176.162 174.700 0.088 0.000 1.094 409 T CA 0.427 62.561 62.100 0.058 0.000 1.127 409 T CB -0.358 68.544 68.868 0.056 0.000 0.905 409 T HN 0.401 nan 8.240 nan 0.000 0.490 410 W N 1.892 123.154 121.300 -0.064 0.000 2.441 410 W HA 0.289 4.950 4.660 0.002 0.000 0.302 410 W C 1.607 178.068 176.519 -0.095 0.000 1.191 410 W CA 0.242 57.534 57.345 -0.089 0.000 1.327 410 W CB -0.493 28.906 29.460 -0.101 0.000 1.128 410 W HN 0.174 nan 8.180 nan 0.000 0.522 411 L N 0.522 121.576 121.223 -0.281 0.000 2.083 411 L HA -0.212 4.130 4.340 0.002 0.000 0.209 411 L C 2.561 179.239 176.870 -0.320 0.000 1.083 411 L CA 1.730 56.279 54.840 -0.484 0.000 0.752 411 L CB -0.907 40.999 42.059 -0.255 0.000 0.899 411 L HN 0.069 nan 8.230 nan 0.000 0.433 412 Q N -0.418 119.278 119.800 -0.174 0.000 2.230 412 Q HA -0.173 4.169 4.340 0.002 0.000 0.202 412 Q C 2.029 177.950 176.000 -0.133 0.000 0.963 412 Q CA 0.918 56.646 55.803 -0.125 0.000 0.866 412 Q CB 0.112 28.811 28.738 -0.065 0.000 0.931 412 Q HN 0.317 nan 8.270 nan 0.000 0.452 413 L N -0.037 121.096 121.223 -0.151 0.000 2.068 413 L HA -0.056 4.285 4.340 0.002 0.000 0.204 413 L C 1.987 178.735 176.870 -0.203 0.000 1.076 413 L CA 1.573 56.335 54.840 -0.130 0.000 0.753 413 L CB -0.265 41.748 42.059 -0.076 0.000 0.910 413 L HN 0.043 nan 8.230 nan 0.000 0.439 414 R N -0.108 120.180 120.500 -0.353 0.000 2.105 414 R HA -0.093 4.248 4.340 0.002 0.000 0.239 414 R C 2.120 178.255 176.300 -0.275 0.000 1.135 414 R CA 1.352 57.209 56.100 -0.406 0.000 0.967 414 R CB -0.948 28.957 30.300 -0.659 0.000 0.861 414 R HN 0.528 nan 8.270 nan 0.000 0.442 415 A N 1.067 123.741 122.820 -0.242 0.000 1.969 415 A HA -0.149 4.172 4.320 0.002 0.000 0.218 415 A C 1.967 179.487 177.584 -0.108 0.000 1.169 415 A CA 1.189 53.129 52.037 -0.162 0.000 0.635 415 A CB -0.206 18.707 19.000 -0.144 0.000 0.810 415 A HN 0.348 nan 8.150 nan 0.000 0.445 416 E N -0.719 119.422 120.200 -0.099 0.000 2.046 416 E HA -0.141 4.210 4.350 0.002 0.000 0.190 416 E C 1.966 178.534 176.600 -0.053 0.000 0.982 416 E CA 1.029 57.394 56.400 -0.058 0.000 0.800 416 E CB -0.286 29.387 29.700 -0.046 0.000 0.756 416 E HN 0.494 nan 8.360 nan 0.000 0.449 417 L N 1.945 123.118 121.223 -0.085 0.000 2.013 417 L HA -0.231 4.110 4.340 0.002 0.000 0.212 417 L C 2.095 178.919 176.870 -0.076 0.000 1.073 417 L CA 1.871 56.656 54.840 -0.092 0.000 0.753 417 L CB -0.302 41.678 42.059 -0.132 0.000 0.890 417 L HN -0.017 nan 8.230 nan 0.000 0.432 418 E N -0.126 120.027 120.200 -0.077 0.000 2.118 418 E HA -0.204 4.147 4.350 0.002 0.000 0.195 418 E C 2.163 178.758 176.600 -0.008 0.000 0.992 418 E CA 1.351 57.724 56.400 -0.046 0.000 0.804 418 E CB -0.442 29.221 29.700 -0.063 0.000 0.741 418 E HN 0.682 nan 8.360 nan 0.000 0.458 419 A N 0.799 123.614 122.820 -0.009 0.000 1.872 419 A HA -0.103 4.218 4.320 0.002 0.000 0.214 419 A C 2.271 179.891 177.584 0.061 0.000 1.187 419 A CA 1.033 53.082 52.037 0.020 0.000 0.614 419 A CB -0.593 18.412 19.000 0.008 0.000 0.826 419 A HN 0.247 nan 8.150 nan 0.000 0.442 420 L N 0.439 121.697 121.223 0.059 0.000 2.017 420 L HA -0.114 4.227 4.340 0.002 0.000 0.208 420 L C 2.440 179.452 176.870 0.237 0.000 1.073 420 L CA 2.617 57.535 54.840 0.130 0.000 0.745 420 L CB -0.518 41.594 42.059 0.089 0.000 0.894 420 L HN 0.511 nan 8.230 nan 0.000 0.432 421 T N -4.311 110.306 114.554 0.105 0.000 3.188 421 T HA 0.072 4.423 4.350 0.002 0.000 0.250 421 T C 0.228 175.082 174.700 0.257 0.000 1.077 421 T CA 0.122 62.318 62.100 0.160 0.000 0.967 421 T CB -0.670 68.077 68.868 -0.203 0.000 1.006 421 T HN 0.436 nan 8.240 nan 0.000 0.552 422 D N 1.776 122.287 120.400 0.185 0.000 2.735 422 D HA -0.188 4.453 4.640 0.002 0.000 0.235 422 D C 0.660 177.016 176.300 0.094 0.000 1.175 422 D CA 0.746 54.832 54.000 0.144 0.000 0.683 422 D CB -1.686 39.214 40.800 0.168 0.000 1.008 422 D HN 0.665 nan 8.370 nan 0.000 0.416 423 L N -2.743 118.486 121.223 0.010 0.000 4.232 423 L HA -0.286 4.055 4.340 0.002 0.000 0.415 423 L C 2.004 178.722 176.870 -0.254 0.000 1.168 423 L CA 0.642 55.398 54.840 -0.140 0.000 0.966 423 L CB -1.378 40.533 42.059 -0.247 0.000 2.052 423 L HN 0.502 nan 8.230 nan 0.000 0.887 424 W N 1.099 122.252 121.300 -0.245 0.000 2.317 424 W HA -0.274 4.387 4.660 0.002 0.000 0.318 424 W C 1.970 178.350 176.519 -0.232 0.000 1.227 424 W CA 2.363 59.485 57.345 -0.372 0.000 1.269 424 W CB -0.308 28.916 29.460 -0.393 0.000 1.155 424 W HN 0.385 nan 8.180 nan 0.000 0.484 425 L N 1.307 122.680 121.223 0.249 0.000 2.141 425 L HA -0.142 4.199 4.340 0.002 0.000 0.209 425 L C 2.391 179.310 176.870 0.082 0.000 1.094 425 L CA 2.589 57.547 54.840 0.197 0.000 0.763 425 L CB -1.090 41.061 42.059 0.153 0.000 0.908 425 L HN -0.179 nan 8.230 nan 0.000 0.437 426 T N -1.437 113.132 114.554 0.025 0.000 2.746 426 T HA -0.156 4.196 4.350 0.002 0.000 0.267 426 T C 1.690 176.488 174.700 0.164 0.000 1.039 426 T CA 1.613 63.748 62.100 0.058 0.000 1.142 426 T CB -0.368 68.530 68.868 0.051 0.000 0.866 426 T HN 0.427 nan 8.240 nan 0.000 0.444 427 H N 1.456 120.528 119.070 0.003 0.000 2.326 427 H HA 0.026 4.583 4.556 0.003 0.000 0.301 427 H C 2.786 178.072 175.328 -0.071 0.000 1.081 427 H CA 1.477 57.505 56.048 -0.034 0.000 1.334 427 H CB -0.974 28.770 29.762 -0.028 0.000 1.385 427 H HN 0.452 nan 8.280 nan 0.000 0.504 428 S N 0.750 116.476 115.700 0.045 0.000 2.368 428 S HA -0.121 4.351 4.470 0.002 0.000 0.225 428 S C 2.308 176.844 174.600 -0.106 0.000 1.030 428 S CA 1.080 59.264 58.200 -0.026 0.000 0.999 428 S CB -0.863 62.357 63.200 0.034 0.000 0.844 428 S HN 0.273 nan 8.310 nan 0.000 0.459 429 L N 0.937 122.128 121.223 -0.054 0.000 2.042 429 L HA -0.120 4.221 4.340 0.002 0.000 0.210 429 L C 2.874 179.686 176.870 -0.098 0.000 1.076 429 L CA 1.349 56.135 54.840 -0.089 0.000 0.749 429 L CB -0.446 41.592 42.059 -0.034 0.000 0.893 429 L HN 0.252 nan 8.230 nan 0.000 0.432 430 K N -0.030 120.341 120.400 -0.048 0.000 2.063 430 K HA -0.141 4.181 4.320 0.002 0.000 0.208 430 K C 2.159 178.705 176.600 -0.090 0.000 1.048 430 K CA 1.554 57.807 56.287 -0.056 0.000 0.928 430 K CB -0.552 31.930 32.500 -0.030 0.000 0.713 430 K HN 0.313 nan 8.250 nan 0.000 0.442 431 A N 1.438 124.207 122.820 -0.085 0.000 1.858 431 A HA -0.125 4.196 4.320 0.002 0.000 0.216 431 A C 2.423 179.923 177.584 -0.140 0.000 1.190 431 A CA 1.257 53.245 52.037 -0.082 0.000 0.617 431 A CB -0.730 18.291 19.000 0.036 0.000 0.827 431 A HN 0.174 nan 8.150 nan 0.000 0.443 432 L N -0.051 121.030 121.223 -0.237 0.000 1.989 432 L HA -0.250 4.091 4.340 0.002 0.000 0.211 432 L C 2.362 179.082 176.870 -0.250 0.000 1.071 432 L CA 1.523 56.159 54.840 -0.341 0.000 0.749 432 L CB -0.681 41.067 42.059 -0.519 0.000 0.890 432 L HN 0.404 nan 8.230 nan 0.000 0.431 433 N N -0.086 118.496 118.700 -0.197 0.000 2.205 433 N HA -0.205 4.536 4.740 0.002 0.000 0.186 433 N C 1.760 177.192 175.510 -0.129 0.000 1.015 433 N CA 1.171 54.132 53.050 -0.148 0.000 0.862 433 N CB -0.353 38.068 38.487 -0.110 0.000 0.986 433 N HN 0.178 nan 8.380 nan 0.000 0.429 434 L N 1.268 122.410 121.223 -0.136 0.000 2.093 434 L HA 0.046 4.387 4.340 0.002 0.000 0.208 434 L C 1.963 178.749 176.870 -0.140 0.000 1.085 434 L CA 1.148 55.911 54.840 -0.128 0.000 0.755 434 L CB -0.384 41.592 42.059 -0.137 0.000 0.904 434 L HN 0.073 nan 8.230 nan 0.000 0.435 435 I N -0.812 119.645 120.570 -0.187 0.000 2.439 435 I HA -0.224 3.947 4.170 0.002 0.000 0.251 435 I C 2.121 178.186 176.117 -0.088 0.000 1.139 435 I CA 1.021 62.210 61.300 -0.184 0.000 1.438 435 I CB -0.343 37.470 38.000 -0.312 0.000 1.085 435 I HN 0.367 nan 8.210 nan 0.000 0.427 436 N N 0.789 119.422 118.700 -0.111 0.000 2.084 436 N HA -0.217 4.524 4.740 0.002 0.000 0.190 436 N C 2.048 177.525 175.510 -0.055 0.000 1.030 436 N CA 1.904 54.902 53.050 -0.087 0.000 0.849 436 N CB -0.021 38.395 38.487 -0.119 0.000 1.012 436 N HN 0.310 nan 8.380 nan 0.000 0.423 437 S N -0.391 115.272 115.700 -0.062 0.000 2.423 437 S HA -0.028 4.443 4.470 0.002 0.000 0.231 437 S C 0.802 175.383 174.600 -0.032 0.000 1.014 437 S CA 0.231 58.404 58.200 -0.045 0.000 0.965 437 S CB -0.318 62.852 63.200 -0.050 0.000 0.785 437 S HN 0.208 nan 8.310 nan 0.000 0.495 438 R N 2.737 123.218 120.500 -0.032 0.000 2.458 438 R HA 0.135 4.476 4.340 0.002 0.000 0.303 438 R C -1.332 174.966 176.300 -0.004 0.000 1.013 438 R CA -1.051 55.041 56.100 -0.014 0.000 1.026 438 R CB 0.257 30.559 30.300 0.003 0.000 0.948 438 R HN 0.349 nan 8.270 nan 0.000 0.417 439 P HA -0.179 nan 4.420 nan 0.000 0.216 439 P C -0.076 177.225 177.300 0.003 0.000 1.150 439 P CA 1.457 64.557 63.100 -0.001 0.000 0.837 439 P CB 0.304 32.002 31.700 -0.003 0.000 0.786 440 N N -1.200 117.499 118.700 -0.002 0.000 2.338 440 N HA 0.137 4.878 4.740 0.002 0.000 0.251 440 N C -0.587 174.907 175.510 -0.028 0.000 1.199 440 N CA -0.043 52.999 53.050 -0.013 0.000 0.879 440 N CB 0.360 38.833 38.487 -0.023 0.000 1.159 440 N HN 0.138 nan 8.380 nan 0.000 0.514 441 C N 0.435 119.740 119.300 0.008 0.000 2.547 441 C HA 0.608 5.070 4.460 0.002 0.000 0.313 441 C C 0.325 175.356 174.990 0.068 0.000 1.191 441 C CA -0.874 58.176 59.018 0.053 0.000 1.474 441 C CB 1.990 29.863 27.740 0.222 0.000 2.081 441 C HN 0.026 nan 8.230 nan 0.000 0.476 442 V N 3.302 123.245 119.914 0.049 0.000 3.074 442 V HA 0.620 4.741 4.120 0.002 0.000 0.314 442 V C -1.204 174.996 176.094 0.177 0.000 1.117 442 V CA -0.483 61.852 62.300 0.059 0.000 1.014 442 V CB 2.346 34.157 31.823 -0.021 0.000 1.057 442 V HN 0.900 nan 8.190 nan 0.000 0.438 443 N N 2.572 121.370 118.700 0.164 0.000 2.424 443 N HA 0.555 5.297 4.740 0.002 0.000 0.271 443 N C -0.987 174.796 175.510 0.455 0.000 0.985 443 N CA -0.119 53.108 53.050 0.295 0.000 0.921 443 N CB 1.863 40.293 38.487 -0.094 0.000 1.149 443 N HN 0.404 nan 8.380 nan 0.000 0.492 444 V N 2.168 122.431 119.914 0.582 0.000 2.815 444 V HA 0.511 4.633 4.120 0.002 0.000 0.314 444 V C -0.395 176.069 176.094 0.617 0.000 1.064 444 V CA -0.861 61.773 62.300 0.558 0.000 0.952 444 V CB 2.262 34.311 31.823 0.376 0.000 1.020 444 V HN 0.416 nan 8.190 nan 0.000 0.439 445 L N 3.922 125.388 121.223 0.405 0.000 2.381 445 L HA 0.738 5.079 4.340 0.002 0.000 0.274 445 L C -0.892 176.111 176.870 0.222 0.000 0.988 445 L CA -0.110 54.841 54.840 0.185 0.000 0.824 445 L CB 1.977 43.791 42.059 -0.409 0.000 1.263 445 L HN 0.441 nan 8.230 nan 0.000 0.410 446 V N 3.768 123.829 119.914 0.245 0.000 2.407 446 V HA 0.655 4.776 4.120 0.002 0.000 0.291 446 V C -0.059 176.135 176.094 0.167 0.000 1.018 446 V CA -0.399 62.043 62.300 0.236 0.000 0.842 446 V CB 1.479 33.507 31.823 0.340 0.000 0.996 446 V HN 0.834 nan 8.190 nan 0.000 0.426 447 T N 2.137 116.755 114.554 0.107 0.000 2.907 447 T HA 0.346 4.698 4.350 0.002 0.000 0.292 447 T C 0.983 175.728 174.700 0.074 0.000 1.043 447 T CA -0.020 62.126 62.100 0.077 0.000 1.003 447 T CB 2.066 70.945 68.868 0.018 0.000 1.084 447 T HN 0.642 nan 8.240 nan 0.000 0.483 448 T N 2.162 116.770 114.554 0.089 0.000 3.023 448 T HA 0.093 4.444 4.350 0.002 0.000 0.266 448 T C 0.851 175.619 174.700 0.113 0.000 1.093 448 T CA 0.687 62.845 62.100 0.097 0.000 1.129 448 T CB -0.146 68.794 68.868 0.120 0.000 0.899 448 T HN 0.690 nan 8.240 nan 0.000 0.491 449 T N 3.018 117.640 114.554 0.114 0.000 2.926 449 T HA 0.104 4.455 4.350 0.002 0.000 0.307 449 T C 0.318 175.072 174.700 0.090 0.000 1.059 449 T CA -0.162 62.009 62.100 0.118 0.000 1.122 449 T CB 0.643 69.545 68.868 0.058 0.000 0.972 449 T HN 0.273 nan 8.240 nan 0.000 0.545 450 Q N 1.147 121.022 119.800 0.124 0.000 2.361 450 Q HA 0.038 4.379 4.340 0.002 0.000 0.276 450 Q C 1.277 177.323 176.000 0.076 0.000 1.022 450 Q CA -0.529 55.356 55.803 0.136 0.000 0.898 450 Q CB 0.497 29.377 28.738 0.236 0.000 1.246 450 Q HN 0.518 nan 8.270 nan 0.000 0.410 451 L N 4.156 125.429 121.223 0.083 0.000 2.034 451 L HA -0.310 4.031 4.340 0.002 0.000 0.217 451 L C 1.715 178.598 176.870 0.022 0.000 1.077 451 L CA 1.926 56.790 54.840 0.040 0.000 0.769 451 L CB -0.330 41.755 42.059 0.044 0.000 0.890 451 L HN 0.750 nan 8.230 nan 0.000 0.435 452 I N -0.407 120.213 120.570 0.083 0.000 2.202 452 I HA -0.143 4.028 4.170 0.002 0.000 0.242 452 I C -0.053 175.926 176.117 -0.230 0.000 1.091 452 I CA 1.398 62.705 61.300 0.012 0.000 1.368 452 I CB -2.811 35.291 38.000 0.169 0.000 1.058 452 I HN 0.257 nan 8.210 nan 0.000 0.410 453 P HA 0.012 nan 4.420 nan 0.000 0.222 453 P C 1.671 178.752 177.300 -0.364 0.000 1.153 453 P CA 1.381 64.147 63.100 -0.557 0.000 0.798 453 P CB 0.054 31.416 31.700 -0.564 0.000 0.796 454 A N -0.380 122.315 122.820 -0.208 0.000 1.933 454 A HA -0.163 4.158 4.320 0.002 0.000 0.218 454 A C 2.124 179.610 177.584 -0.163 0.000 1.175 454 A CA 1.433 53.368 52.037 -0.170 0.000 0.628 454 A CB -1.633 17.305 19.000 -0.104 0.000 0.814 454 A HN 0.136 nan 8.150 nan 0.000 0.444 455 L N -1.108 120.032 121.223 -0.138 0.000 2.156 455 L HA -0.096 4.245 4.340 0.002 0.000 0.208 455 L C 3.005 179.848 176.870 -0.044 0.000 1.095 455 L CA 0.815 55.615 54.840 -0.068 0.000 0.770 455 L CB -0.386 41.635 42.059 -0.064 0.000 0.914 455 L HN 0.423 nan 8.230 nan 0.000 0.439 456 A N -0.210 122.511 122.820 -0.165 0.000 1.969 456 A HA -0.154 4.167 4.320 0.002 0.000 0.218 456 A C 2.321 179.789 177.584 -0.192 0.000 1.169 456 A CA 1.225 53.133 52.037 -0.215 0.000 0.635 456 A CB -0.199 18.599 19.000 -0.338 0.000 0.810 456 A HN 0.246 nan 8.150 nan 0.000 0.445 457 K N -0.342 119.933 120.400 -0.208 0.000 2.031 457 K HA -0.043 4.279 4.320 0.002 0.000 0.205 457 K C 1.944 178.559 176.600 0.025 0.000 1.049 457 K CA 1.307 57.511 56.287 -0.139 0.000 0.939 457 K CB -0.492 31.826 32.500 -0.303 0.000 0.717 457 K HN 0.310 nan 8.250 nan 0.000 0.438 458 V N 2.243 122.148 119.914 -0.015 0.000 2.332 458 V HA -0.250 3.871 4.120 0.002 0.000 0.248 458 V C 2.328 178.500 176.094 0.130 0.000 1.055 458 V CA 1.657 64.002 62.300 0.074 0.000 1.038 458 V CB -0.435 31.454 31.823 0.109 0.000 0.651 458 V HN 0.240 nan 8.190 nan 0.000 0.450 459 L N -1.017 120.246 121.223 0.068 0.000 2.109 459 L HA -0.093 4.249 4.340 0.002 0.000 0.207 459 L C 2.237 179.094 176.870 -0.023 0.000 1.086 459 L CA 1.252 56.074 54.840 -0.029 0.000 0.760 459 L CB -0.414 41.568 42.059 -0.129 0.000 0.910 459 L HN 0.271 nan 8.230 nan 0.000 0.437 460 L N -1.843 119.371 121.223 -0.014 0.000 2.395 460 L HA -0.138 4.203 4.340 0.002 0.000 0.218 460 L C 1.254 178.269 176.870 0.241 0.000 1.130 460 L CA 0.725 55.611 54.840 0.076 0.000 0.826 460 L CB -0.154 41.879 42.059 -0.044 0.000 0.941 460 L HN 0.233 nan 8.230 nan 0.000 0.451 461 Y N -0.272 120.094 120.300 0.111 0.000 2.571 461 Y HA 0.267 4.818 4.550 0.003 0.000 0.275 461 Y C 1.659 177.606 175.900 0.079 0.000 1.179 461 Y CA 0.147 58.289 58.100 0.070 0.000 1.242 461 Y CB 0.350 38.800 38.460 -0.017 0.000 1.126 461 Y HN 0.190 nan 8.280 nan 0.000 0.524 462 G N 0.427 109.364 108.800 0.228 0.000 2.166 462 G HA2 -0.329 3.632 3.960 0.002 0.000 0.260 462 G HA3 -0.329 3.632 3.960 0.002 0.000 0.260 462 G C 0.836 175.807 174.900 0.118 0.000 0.986 462 G CA 0.760 45.953 45.100 0.155 0.000 0.683 462 G HN 0.479 nan 8.290 nan 0.000 0.527 463 L N 0.515 121.837 121.223 0.165 0.000 2.612 463 L HA 0.245 4.586 4.340 0.002 0.000 0.230 463 L C 2.731 179.747 176.870 0.243 0.000 1.140 463 L CA 0.537 55.507 54.840 0.216 0.000 0.896 463 L CB -0.355 41.892 42.059 0.313 0.000 1.065 463 L HN 0.289 nan 8.230 nan 0.000 0.447 464 G N -0.384 108.480 108.800 0.107 0.000 2.459 464 G HA2 -0.301 3.660 3.960 0.002 0.000 0.217 464 G HA3 -0.301 3.660 3.960 0.002 0.000 0.217 464 G C 1.762 176.660 174.900 -0.002 0.000 1.183 464 G CA 1.072 46.150 45.100 -0.038 0.000 0.776 464 G HN 0.330 nan 8.290 nan 0.000 0.552 465 S N -0.129 115.561 115.700 -0.017 0.000 2.383 465 S HA -0.114 4.358 4.470 0.002 0.000 0.227 465 S C 2.576 177.162 174.600 -0.024 0.000 1.026 465 S CA 1.805 59.992 58.200 -0.023 0.000 0.981 465 S CB -0.367 62.812 63.200 -0.036 0.000 0.818 465 S HN 0.549 nan 8.310 nan 0.000 0.472 466 V N -1.680 118.198 119.914 -0.061 0.000 2.970 466 V HA 0.302 4.423 4.120 0.002 0.000 0.260 466 V C 0.287 176.153 176.094 -0.379 0.000 1.100 466 V CA 0.667 62.822 62.300 -0.242 0.000 1.122 466 V CB -0.879 30.718 31.823 -0.377 0.000 0.721 466 V HN 0.373 nan 8.190 nan 0.000 0.483 467 F N 3.207 123.201 119.950 0.073 0.000 2.403 467 F HA 0.626 5.155 4.527 0.002 0.000 0.355 467 F C -2.315 173.612 175.800 0.212 0.000 1.119 467 F CA -2.682 55.395 58.000 0.129 0.000 1.007 467 F CB 1.985 41.065 39.000 0.133 0.000 1.194 467 F HN -0.022 nan 8.300 nan 0.000 0.443 468 P HA 0.103 nan 4.420 nan 0.000 0.275 468 P C 1.034 178.492 177.300 0.263 0.000 1.227 468 P CA -0.048 63.229 63.100 0.295 0.000 0.781 468 P CB 1.707 33.533 31.700 0.210 0.000 0.906 469 I N 1.717 122.387 120.570 0.166 0.000 2.623 469 I HA -0.285 3.886 4.170 0.002 0.000 0.261 469 I C 1.196 177.306 176.117 -0.011 0.000 1.204 469 I CA 1.621 62.815 61.300 -0.177 0.000 1.444 469 I CB 0.061 37.849 38.000 -0.354 0.000 1.094 469 I HN 0.316 nan 8.210 nan 0.000 0.451 470 E N 0.046 120.322 120.200 0.128 0.000 2.385 470 E HA -0.054 4.297 4.350 0.002 0.000 0.194 470 E C 0.971 177.616 176.600 0.075 0.000 1.013 470 E CA 0.356 56.918 56.400 0.271 0.000 0.866 470 E CB -0.166 29.657 29.700 0.205 0.000 0.832 470 E HN 0.405 nan 8.360 nan 0.000 0.500 471 N N 0.194 118.995 118.700 0.169 0.000 2.322 471 N HA 0.174 4.916 4.740 0.002 0.000 0.216 471 N C -0.740 174.924 175.510 0.257 0.000 1.144 471 N CA 0.169 53.402 53.050 0.305 0.000 0.830 471 N CB 0.340 39.085 38.487 0.430 0.000 1.034 471 N HN 0.130 nan 8.380 nan 0.000 0.484 472 I N 0.491 121.048 120.570 -0.022 0.000 2.406 472 I HA 0.311 4.482 4.170 0.002 0.000 0.290 472 I C -1.038 174.944 176.117 -0.225 0.000 0.999 472 I CA -0.863 60.399 61.300 -0.064 0.000 1.124 472 I CB 1.025 38.931 38.000 -0.157 0.000 1.289 472 I HN -0.086 nan 8.210 nan 0.000 0.441 473 Y N 3.091 123.360 120.300 -0.052 0.000 2.499 473 Y HA 0.425 4.977 4.550 0.002 0.000 0.347 473 Y C 0.212 176.107 175.900 -0.007 0.000 0.987 473 Y CA -0.983 57.099 58.100 -0.030 0.000 1.044 473 Y CB 2.263 40.711 38.460 -0.019 0.000 1.245 473 Y HN 0.394 nan 8.280 nan 0.000 0.461 474 S N 1.536 117.319 115.700 0.138 0.000 2.601 474 S HA 0.626 5.097 4.470 0.002 0.000 0.312 474 S C 0.092 174.743 174.600 0.085 0.000 1.107 474 S CA -0.409 57.844 58.200 0.089 0.000 1.129 474 S CB 0.087 63.322 63.200 0.059 0.000 0.982 474 S HN 0.793 nan 8.310 nan 0.000 0.469 475 A N 4.101 126.959 122.820 0.062 0.000 2.416 475 A HA 0.221 4.542 4.320 0.002 0.000 0.252 475 A C 1.558 179.154 177.584 0.021 0.000 1.353 475 A CA 0.056 52.102 52.037 0.015 0.000 0.996 475 A CB -0.864 18.101 19.000 -0.059 0.000 0.961 475 A HN 0.782 nan 8.150 nan 0.000 0.523 476 T N -0.034 114.550 114.554 0.050 0.000 2.803 476 T HA -0.146 4.206 4.350 0.002 0.000 0.269 476 T C 1.798 176.525 174.700 0.045 0.000 1.052 476 T CA 2.028 64.163 62.100 0.059 0.000 1.136 476 T CB -0.006 68.913 68.868 0.085 0.000 0.864 476 T HN 0.657 nan 8.240 nan 0.000 0.467 477 K N 0.036 120.459 120.400 0.040 0.000 2.325 477 K HA 0.078 4.399 4.320 0.002 0.000 0.203 477 K C 2.554 179.162 176.600 0.013 0.000 1.128 477 K CA 0.863 57.169 56.287 0.032 0.000 0.931 477 K CB 0.156 32.682 32.500 0.044 0.000 1.125 477 K HN 0.300 nan 8.250 nan 0.000 0.487 478 T N -0.957 113.602 114.554 0.007 0.000 3.085 478 T HA 0.213 4.564 4.350 0.002 0.000 0.263 478 T C 0.926 175.598 174.700 -0.046 0.000 1.127 478 T CA 0.314 62.408 62.100 -0.011 0.000 1.103 478 T CB 0.038 68.904 68.868 -0.004 0.000 0.921 478 T HN 0.353 nan 8.240 nan 0.000 0.510 479 G N 1.177 109.940 108.800 -0.061 0.000 2.662 479 G HA2 -0.117 3.845 3.960 0.002 0.000 0.686 479 G HA3 -0.117 3.845 3.960 0.002 0.000 0.686 479 G C 0.166 174.936 174.900 -0.217 0.000 1.271 479 G CA -0.270 44.762 45.100 -0.113 0.000 0.816 479 G HN 0.098 nan 8.290 nan 0.000 0.608 480 K N 0.124 120.318 120.400 -0.343 0.000 2.155 480 K HA -0.040 4.282 4.320 0.002 0.000 0.203 480 K C 2.196 178.091 176.600 -1.175 0.000 1.052 480 K CA 1.517 57.378 56.287 -0.709 0.000 0.948 480 K CB -0.010 32.053 32.500 -0.728 0.000 0.728 480 K HN 0.722 nan 8.250 nan 0.000 0.448 481 E N 1.129 120.896 120.200 -0.722 0.000 2.077 481 E HA -0.126 4.226 4.350 0.002 0.000 0.193 481 E C 1.684 178.122 176.600 -0.270 0.000 0.989 481 E CA 1.172 57.284 56.400 -0.480 0.000 0.800 481 E CB 0.167 29.756 29.700 -0.186 0.000 0.746 481 E HN 0.064 nan 8.360 nan 0.000 0.452 482 S N -0.142 115.438 115.700 -0.200 0.000 2.399 482 S HA -0.161 4.311 4.470 0.002 0.000 0.231 482 S C 2.028 176.569 174.600 -0.099 0.000 1.022 482 S CA 1.032 59.173 58.200 -0.097 0.000 0.983 482 S CB -0.279 62.884 63.200 -0.061 0.000 0.803 482 S HN 0.454 nan 8.310 nan 0.000 0.480 483 C N 0.707 119.906 119.300 -0.169 0.000 2.450 483 C HA 0.115 4.576 4.460 0.002 0.000 0.279 483 C C 2.182 177.122 174.990 -0.083 0.000 1.335 483 C CA 0.132 59.067 59.018 -0.137 0.000 1.749 483 C CB -1.500 26.164 27.740 -0.127 0.000 1.963 483 C HN 0.620 nan 8.230 nan 0.000 0.501 484 F N 0.911 120.718 119.950 -0.239 0.000 2.259 484 F HA -0.102 4.426 4.527 0.002 0.000 0.298 484 F C 2.557 178.168 175.800 -0.315 0.000 1.088 484 F CA 0.403 58.224 58.000 -0.299 0.000 1.358 484 F CB -0.268 38.528 39.000 -0.340 0.000 1.040 484 F HN 0.316 nan 8.300 nan 0.000 0.505 485 E N 0.986 121.157 120.200 -0.050 0.000 2.001 485 E HA -0.195 4.156 4.350 0.002 0.000 0.195 485 E C 2.098 178.659 176.600 -0.065 0.000 1.002 485 E CA 0.979 57.351 56.400 -0.046 0.000 0.819 485 E CB -0.671 29.027 29.700 -0.003 0.000 0.769 485 E HN 0.409 nan 8.360 nan 0.000 0.454 486 R N 0.368 120.833 120.500 -0.058 0.000 2.153 486 R HA -0.162 4.179 4.340 0.002 0.000 0.252 486 R C 2.514 178.762 176.300 -0.086 0.000 1.158 486 R CA 1.363 57.438 56.100 -0.042 0.000 0.975 486 R CB -0.509 29.800 30.300 0.015 0.000 0.871 486 R HN 0.262 nan 8.270 nan 0.000 0.450 487 I N 0.109 120.578 120.570 -0.168 0.000 2.286 487 I HA -0.238 3.933 4.170 0.002 0.000 0.245 487 I C 2.468 178.601 176.117 0.026 0.000 1.104 487 I CA 1.105 62.374 61.300 -0.053 0.000 1.397 487 I CB -0.191 37.750 38.000 -0.098 0.000 1.072 487 I HN 0.156 nan 8.210 nan 0.000 0.417 488 M N 0.458 119.893 119.600 -0.275 0.000 2.117 488 M HA -0.235 4.246 4.480 0.002 0.000 0.262 488 M C 2.361 178.618 176.300 -0.073 0.000 1.065 488 M CA 1.813 56.817 55.300 -0.494 0.000 1.114 488 M CB -0.505 31.810 32.600 -0.474 0.000 1.361 488 M HN 0.341 nan 8.290 nan 0.000 0.408 489 Q N -0.157 119.619 119.800 -0.041 0.000 2.435 489 Q HA -0.114 4.227 4.340 0.002 0.000 0.207 489 Q C 1.862 177.856 176.000 -0.010 0.000 0.956 489 Q CA 0.795 56.599 55.803 0.002 0.000 0.917 489 Q CB -0.429 28.306 28.738 -0.004 0.000 0.997 489 Q HN 0.505 nan 8.270 nan 0.000 0.497 490 R N 0.036 120.503 120.500 -0.055 0.000 2.193 490 R HA 0.001 4.343 4.340 0.002 0.000 0.213 490 R C 0.513 176.547 176.300 -0.444 0.000 1.055 490 R CA 0.874 56.808 56.100 -0.277 0.000 0.995 490 R CB 0.215 30.253 30.300 -0.436 0.000 0.893 490 R HN 0.298 nan 8.270 nan 0.000 0.459 491 F N -1.021 119.027 119.950 0.162 0.000 2.752 491 F HA 0.383 4.911 4.527 0.002 0.000 0.310 491 F C 1.114 177.011 175.800 0.161 0.000 1.097 491 F CA 0.370 58.473 58.000 0.172 0.000 1.238 491 F CB 1.196 40.323 39.000 0.211 0.000 1.061 491 F HN 0.230 nan 8.300 nan 0.000 0.591 492 G N 1.008 109.997 108.800 0.314 0.000 2.512 492 G HA2 -0.235 3.726 3.960 0.002 0.000 0.210 492 G HA3 -0.235 3.726 3.960 0.002 0.000 0.210 492 G C 0.249 175.307 174.900 0.263 0.000 1.295 492 G CA -0.154 45.075 45.100 0.214 0.000 0.934 492 G HN 0.222 nan 8.290 nan 0.000 0.554 493 R N 0.281 120.884 120.500 0.172 0.000 2.397 493 R HA 0.240 4.581 4.340 0.002 0.000 0.241 493 R C 2.068 178.433 176.300 0.108 0.000 0.914 493 R CA 0.638 56.836 56.100 0.162 0.000 1.071 493 R CB -0.199 30.161 30.300 0.099 0.000 1.116 493 R HN 0.477 nan 8.270 nan 0.000 0.524 494 K N 0.435 120.884 120.400 0.081 0.000 2.366 494 K HA 0.105 4.426 4.320 0.002 0.000 0.198 494 K C -0.027 176.552 176.600 -0.035 0.000 1.044 494 K CA 0.431 56.733 56.287 0.024 0.000 0.973 494 K CB 0.250 32.765 32.500 0.025 0.000 0.767 494 K HN 0.114 nan 8.250 nan 0.000 0.475 495 A N 1.089 123.875 122.820 -0.055 0.000 2.310 495 A HA 0.430 4.752 4.320 0.002 0.000 0.299 495 A C -0.631 176.704 177.584 -0.415 0.000 1.147 495 A CA -0.585 51.262 52.037 -0.316 0.000 0.818 495 A CB 1.311 19.991 19.000 -0.533 0.000 1.096 495 A HN 0.018 nan 8.150 nan 0.000 0.495 496 V N 2.934 122.559 119.914 -0.483 0.000 2.383 496 V HA 0.241 4.362 4.120 0.002 0.000 0.275 496 V C -1.118 174.620 176.094 -0.593 0.000 1.036 496 V CA -0.120 61.963 62.300 -0.362 0.000 0.889 496 V CB 0.331 31.991 31.823 -0.271 0.000 0.985 496 V HN 0.707 nan 8.190 nan 0.000 0.459 497 Y N 3.739 123.909 120.300 -0.217 0.000 2.353 497 Y HA 0.494 5.046 4.550 0.002 0.000 0.340 497 Y C 0.197 175.938 175.900 -0.266 0.000 0.972 497 Y CA -0.764 57.175 58.100 -0.269 0.000 1.157 497 Y CB 1.441 39.772 38.460 -0.215 0.000 1.157 497 Y HN 0.358 nan 8.280 nan 0.000 0.495 498 V N 5.226 124.978 119.914 -0.271 0.000 2.328 498 V HA 0.264 4.385 4.120 0.002 0.000 0.278 498 V C -0.164 175.845 176.094 -0.142 0.000 1.021 498 V CA -0.950 61.230 62.300 -0.200 0.000 0.838 498 V CB 0.996 32.610 31.823 -0.349 0.000 0.999 498 V HN 0.493 nan 8.190 nan 0.000 0.447 499 V N 7.009 126.907 119.914 -0.028 0.000 2.432 499 V HA 0.388 4.509 4.120 0.002 0.000 0.271 499 V C 0.094 176.243 176.094 0.091 0.000 1.046 499 V CA -0.102 62.206 62.300 0.014 0.000 0.945 499 V CB 1.206 33.075 31.823 0.076 0.000 0.992 499 V HN 0.678 nan 8.190 nan 0.000 0.471 500 I N 5.110 125.631 120.570 -0.082 0.000 2.359 500 I HA 0.753 4.924 4.170 0.002 0.000 0.284 500 I C 0.610 176.774 176.117 0.079 0.000 1.018 500 I CA 0.074 61.262 61.300 -0.186 0.000 1.173 500 I CB 1.372 38.974 38.000 -0.664 0.000 1.326 500 I HN 0.757 nan 8.210 nan 0.000 0.462 501 G N 4.152 113.052 108.800 0.167 0.000 2.623 501 G HA2 0.262 4.223 3.960 0.002 0.000 0.290 501 G HA3 0.262 4.223 3.960 0.002 0.000 0.290 501 G C -0.395 174.733 174.900 0.380 0.000 1.437 501 G CA -0.425 44.888 45.100 0.356 0.000 0.798 501 G HN 0.510 nan 8.290 nan 0.000 0.488 502 D N -0.260 120.351 120.400 0.353 0.000 2.338 502 D HA 0.121 4.762 4.640 0.002 0.000 0.224 502 D C 1.490 177.975 176.300 0.309 0.000 0.967 502 D CA 0.700 54.892 54.000 0.321 0.000 0.896 502 D CB -0.543 40.427 40.800 0.283 0.000 1.028 502 D HN 0.714 nan 8.370 nan 0.000 0.493 503 G N 0.983 109.942 108.800 0.265 0.000 2.732 503 G HA2 0.203 4.165 3.960 0.002 0.000 0.244 503 G HA3 0.203 4.165 3.960 0.002 0.000 0.244 503 G C 1.284 176.277 174.900 0.155 0.000 1.226 503 G CA 0.085 45.300 45.100 0.192 0.000 0.860 503 G HN 0.054 nan 8.290 nan 0.000 0.583 504 V N 0.540 120.508 119.914 0.090 0.000 2.323 504 V HA -0.104 4.017 4.120 0.002 0.000 0.244 504 V C 2.689 178.773 176.094 -0.017 0.000 1.041 504 V CA 2.350 64.669 62.300 0.032 0.000 1.025 504 V CB -0.865 30.976 31.823 0.030 0.000 0.656 504 V HN 0.751 nan 8.190 nan 0.000 0.451 505 E N 0.801 121.004 120.200 0.006 0.000 2.097 505 E HA -0.276 4.076 4.350 0.002 0.000 0.196 505 E C 2.077 178.663 176.600 -0.024 0.000 1.000 505 E CA 1.813 58.200 56.400 -0.021 0.000 0.804 505 E CB -0.379 29.311 29.700 -0.016 0.000 0.740 505 E HN 0.687 nan 8.360 nan 0.000 0.454 506 E N 0.714 120.937 120.200 0.037 0.000 2.058 506 E HA -0.220 4.131 4.350 0.002 0.000 0.194 506 E C 1.970 178.441 176.600 -0.215 0.000 0.997 506 E CA 1.720 58.193 56.400 0.122 0.000 0.801 506 E CB -0.127 29.750 29.700 0.295 0.000 0.746 506 E HN 0.490 nan 8.360 nan 0.000 0.450 507 E N 0.371 120.187 120.200 -0.640 0.000 2.158 507 E HA -0.178 4.173 4.350 0.002 0.000 0.191 507 E C 2.056 178.444 176.600 -0.352 0.000 0.982 507 E CA 0.654 56.471 56.400 -0.972 0.000 0.823 507 E CB -0.101 28.939 29.700 -1.100 0.000 0.766 507 E HN 0.067 nan 8.360 nan 0.000 0.468 508 Q N 1.643 121.333 119.800 -0.184 0.000 2.030 508 Q HA -0.106 4.235 4.340 0.002 0.000 0.204 508 Q C 2.223 178.214 176.000 -0.015 0.000 0.986 508 Q CA 2.311 58.069 55.803 -0.075 0.000 0.843 508 Q CB -0.768 27.941 28.738 -0.047 0.000 0.904 508 Q HN 0.346 nan 8.270 nan 0.000 0.420 509 G N -0.622 108.189 108.800 0.018 0.000 2.448 509 G HA2 -0.074 3.887 3.960 0.002 0.000 0.218 509 G HA3 -0.074 3.887 3.960 0.002 0.000 0.218 509 G C 1.394 176.398 174.900 0.175 0.000 1.135 509 G CA 0.715 45.882 45.100 0.112 0.000 0.784 509 G HN 0.500 nan 8.290 nan 0.000 0.543 510 A N 1.117 123.992 122.820 0.092 0.000 1.898 510 A HA 0.063 4.384 4.320 0.002 0.000 0.216 510 A C 2.286 179.908 177.584 0.062 0.000 1.181 510 A CA 1.715 53.764 52.037 0.021 0.000 0.620 510 A CB -0.248 18.721 19.000 -0.052 0.000 0.819 510 A HN 0.361 nan 8.150 nan 0.000 0.442 511 K N 0.042 120.462 120.400 0.033 0.000 2.155 511 K HA -0.083 4.238 4.320 0.002 0.000 0.203 511 K C 1.923 178.574 176.600 0.085 0.000 1.052 511 K CA 1.352 57.668 56.287 0.048 0.000 0.948 511 K CB -0.145 32.360 32.500 0.009 0.000 0.728 511 K HN 0.409 nan 8.250 nan 0.000 0.448 512 K N 0.386 120.869 120.400 0.138 0.000 2.074 512 K HA -0.167 4.154 4.320 0.002 0.000 0.209 512 K C 1.265 177.915 176.600 0.082 0.000 1.048 512 K CA 1.525 57.897 56.287 0.140 0.000 0.926 512 K CB -0.187 32.465 32.500 0.254 0.000 0.713 512 K HN 0.273 nan 8.250 nan 0.000 0.444 513 H N -0.159 118.918 119.070 0.011 0.000 2.519 513 H HA 0.187 4.744 4.556 0.002 0.000 0.289 513 H C -0.531 174.799 175.328 0.004 0.000 1.040 513 H CA -0.466 55.582 56.048 0.001 0.000 1.165 513 H CB -0.081 29.672 29.762 -0.013 0.000 1.462 513 H HN 0.140 nan 8.280 nan 0.000 0.555 514 N N 0.526 119.291 118.700 0.107 0.000 2.725 514 N HA -0.191 4.550 4.740 0.002 0.000 0.251 514 N C -0.920 174.637 175.510 0.078 0.000 1.031 514 N CA 0.555 53.648 53.050 0.071 0.000 0.720 514 N CB -1.155 37.358 38.487 0.042 0.000 0.930 514 N HN 0.469 nan 8.380 nan 0.000 0.543 515 M N 0.859 120.511 119.600 0.087 0.000 2.113 515 M HA 0.310 4.791 4.480 0.002 0.000 0.352 515 M C -1.877 174.480 176.300 0.095 0.000 1.170 515 M CA -1.657 53.686 55.300 0.072 0.000 1.053 515 M CB 1.201 33.813 32.600 0.020 0.000 1.601 515 M HN -0.096 nan 8.290 nan 0.000 0.459 516 P HA -0.013 nan 4.420 nan 0.000 0.266 516 P C -1.293 176.149 177.300 0.237 0.000 1.193 516 P CA 0.264 63.445 63.100 0.135 0.000 0.770 516 P CB 0.437 32.203 31.700 0.111 0.000 0.836 517 F N 2.792 122.786 119.950 0.073 0.000 2.547 517 F HA 0.528 5.056 4.527 0.002 0.000 0.316 517 F C -1.732 174.135 175.800 0.112 0.000 1.121 517 F CA -0.977 57.080 58.000 0.096 0.000 0.911 517 F CB 1.278 40.307 39.000 0.048 0.000 1.179 517 F HN 0.209 nan 8.300 nan 0.000 0.443 518 W N 6.883 127.661 121.300 -0.871 0.000 2.318 518 W HA 0.503 5.164 4.660 0.002 0.000 0.315 518 W C -0.197 175.709 176.519 -1.022 0.000 1.033 518 W CA -0.798 56.134 57.345 -0.689 0.000 1.275 518 W CB 1.171 30.418 29.460 -0.355 0.000 1.250 518 W HN 0.439 nan 8.180 nan 0.000 0.421 519 R N 4.495 124.608 120.500 -0.645 0.000 2.248 519 R HA 0.339 4.680 4.340 0.002 0.000 0.328 519 R C -0.429 175.865 176.300 -0.009 0.000 1.067 519 R CA -0.041 55.886 56.100 -0.289 0.000 0.924 519 R CB 0.136 30.441 30.300 0.010 0.000 1.013 519 R HN 0.541 nan 8.270 nan 0.000 0.454 520 I N 5.227 125.853 120.570 0.093 0.000 2.377 520 I HA 0.061 4.232 4.170 0.002 0.000 0.282 520 I C 0.813 177.083 176.117 0.255 0.000 1.091 520 I CA -0.225 61.188 61.300 0.188 0.000 1.207 520 I CB 1.368 39.508 38.000 0.233 0.000 1.429 520 I HN 0.711 nan 8.210 nan 0.000 0.491 521 S N 2.280 118.114 115.700 0.224 0.000 2.558 521 S HA 0.100 4.572 4.470 0.002 0.000 0.217 521 S C 0.586 175.369 174.600 0.306 0.000 0.975 521 S CA -0.393 57.951 58.200 0.240 0.000 0.912 521 S CB -0.334 62.969 63.200 0.172 0.000 0.776 521 S HN 0.751 nan 8.310 nan 0.000 0.526 522 C N -1.671 117.840 119.300 0.350 0.000 3.284 522 C HA 0.571 5.033 4.460 0.002 0.000 0.348 522 C C 1.072 176.299 174.990 0.396 0.000 1.448 522 C CA -0.744 58.566 59.018 0.487 0.000 1.223 522 C CB 0.292 28.241 27.740 0.348 0.000 1.588 522 C HN 0.239 nan 8.230 nan 0.000 0.451 523 H N 0.880 120.155 119.070 0.343 0.000 2.353 523 H HA -0.025 4.533 4.556 0.002 0.000 0.300 523 H C 2.113 177.392 175.328 -0.082 0.000 1.090 523 H CA 3.126 59.088 56.048 -0.142 0.000 1.327 523 H CB -0.394 29.394 29.762 0.044 0.000 1.383 523 H HN 0.905 nan 8.280 nan 0.000 0.508 524 A N 0.694 123.645 122.820 0.219 0.000 1.940 524 A HA -0.178 4.143 4.320 0.002 0.000 0.219 524 A C 2.113 179.753 177.584 0.094 0.000 1.176 524 A CA 1.881 53.979 52.037 0.102 0.000 0.631 524 A CB -0.295 18.755 19.000 0.083 0.000 0.814 524 A HN 0.432 nan 8.150 nan 0.000 0.446 525 D N -0.314 120.158 120.400 0.119 0.000 2.178 525 D HA -0.093 4.548 4.640 0.002 0.000 0.202 525 D C 1.883 178.254 176.300 0.118 0.000 0.974 525 D CA 0.588 54.666 54.000 0.130 0.000 0.841 525 D CB -0.345 40.544 40.800 0.148 0.000 0.953 525 D HN 0.438 nan 8.370 nan 0.000 0.478 526 L N 0.975 122.219 121.223 0.036 0.000 1.994 526 L HA -0.172 4.169 4.340 0.002 0.000 0.208 526 L C 2.078 178.958 176.870 0.017 0.000 1.071 526 L CA 1.540 56.362 54.840 -0.031 0.000 0.745 526 L CB -0.102 41.746 42.059 -0.351 0.000 0.892 526 L HN 0.001 nan 8.230 nan 0.000 0.431 527 E N -0.236 119.987 120.200 0.038 0.000 2.150 527 E HA -0.200 4.151 4.350 0.002 0.000 0.193 527 E C 2.084 178.697 176.600 0.021 0.000 0.985 527 E CA 1.021 57.417 56.400 -0.007 0.000 0.814 527 E CB -0.064 29.607 29.700 -0.048 0.000 0.752 527 E HN 0.606 nan 8.360 nan 0.000 0.466 528 A N 1.496 124.353 122.820 0.062 0.000 1.898 528 A HA -0.154 4.167 4.320 0.002 0.000 0.216 528 A C 2.198 179.870 177.584 0.148 0.000 1.181 528 A CA 0.961 53.066 52.037 0.114 0.000 0.620 528 A CB -0.499 18.593 19.000 0.153 0.000 0.819 528 A HN 0.227 nan 8.150 nan 0.000 0.442 529 L N 0.025 121.307 121.223 0.098 0.000 2.017 529 L HA -0.129 4.213 4.340 0.002 0.000 0.208 529 L C 2.443 179.201 176.870 -0.187 0.000 1.073 529 L CA 2.538 57.279 54.840 -0.165 0.000 0.745 529 L CB -0.578 41.400 42.059 -0.136 0.000 0.894 529 L HN 0.469 nan 8.230 nan 0.000 0.432 530 R N -1.570 118.886 120.500 -0.072 0.000 2.081 530 R HA -0.236 4.106 4.340 0.002 0.000 0.235 530 R C 2.561 178.815 176.300 -0.077 0.000 1.131 530 R CA 1.538 57.591 56.100 -0.080 0.000 0.960 530 R CB -0.642 29.622 30.300 -0.061 0.000 0.856 530 R HN 0.661 nan 8.270 nan 0.000 0.436 531 H N 0.090 119.097 119.070 -0.105 0.000 2.457 531 H HA -0.012 4.546 4.556 0.002 0.000 0.294 531 H C 1.497 176.775 175.328 -0.083 0.000 1.064 531 H CA 1.469 57.463 56.048 -0.090 0.000 1.330 531 H CB 0.177 29.891 29.762 -0.080 0.000 1.395 531 H HN 0.384 nan 8.280 nan 0.000 0.541 532 A N 1.141 123.912 122.820 -0.081 0.000 1.930 532 A HA -0.041 4.281 4.320 0.002 0.000 0.217 532 A C 2.760 180.285 177.584 -0.097 0.000 1.175 532 A CA 0.875 52.870 52.037 -0.069 0.000 0.627 532 A CB -0.662 18.304 19.000 -0.057 0.000 0.815 532 A HN 0.407 nan 8.150 nan 0.000 0.443 533 L N -0.583 120.536 121.223 -0.173 0.000 2.093 533 L HA -0.142 4.199 4.340 0.002 0.000 0.208 533 L C 2.563 179.347 176.870 -0.144 0.000 1.085 533 L CA 1.001 55.743 54.840 -0.163 0.000 0.755 533 L CB -0.587 41.340 42.059 -0.219 0.000 0.904 533 L HN 0.323 nan 8.230 nan 0.000 0.435 534 E N 0.699 120.787 120.200 -0.186 0.000 2.070 534 E HA -0.200 4.151 4.350 0.002 0.000 0.197 534 E C 2.056 178.558 176.600 -0.163 0.000 1.004 534 E CA 1.349 57.639 56.400 -0.183 0.000 0.805 534 E CB -0.233 29.322 29.700 -0.243 0.000 0.744 534 E HN 0.527 nan 8.360 nan 0.000 0.451 535 L N 0.043 121.146 121.223 -0.200 0.000 2.612 535 L HA 0.107 4.448 4.340 0.002 0.000 0.230 535 L C 0.143 177.001 176.870 -0.019 0.000 1.140 535 L CA 0.131 54.904 54.840 -0.112 0.000 0.896 535 L CB -0.460 41.519 42.059 -0.133 0.000 1.065 535 L HN 0.033 nan 8.230 nan 0.000 0.447 536 E N -1.972 118.215 120.200 -0.021 0.000 3.370 536 E HA -0.349 4.002 4.350 0.002 0.000 0.291 536 E C 0.898 177.537 176.600 0.064 0.000 0.916 536 E CA 0.937 57.343 56.400 0.010 0.000 0.981 536 E CB -1.847 27.852 29.700 -0.002 0.000 1.498 536 E HN 0.650 nan 8.360 nan 0.000 0.452 537 Y N 0.233 120.510 120.300 -0.038 0.000 2.483 537 Y HA 0.110 4.661 4.550 0.002 0.000 0.291 537 Y C 0.718 176.639 175.900 0.035 0.000 1.143 537 Y CA 1.060 59.169 58.100 0.014 0.000 1.289 537 Y CB 0.309 38.794 38.460 0.042 0.000 0.983 537 Y HN 0.215 nan 8.280 nan 0.000 0.556 538 L N 0.000 121.288 121.223 0.109 0.000 2.949 538 L HA 0.000 4.341 4.340 0.002 0.000 0.249 538 L CA 0.000 54.863 54.840 0.038 0.000 0.813 538 L CB 0.000 42.018 42.059 -0.068 0.000 0.961 538 L HN 0.000 nan 8.230 nan 0.000 0.502