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 2j6e_1_B DATA FIRST_RESID 238 DATA SEQUENCE PSVFLFPPKP KDTLMISRTP EVTcVVVDVS HEEPEVKFNW YVDGVEVHNA DATA SEQUENCE KTKPREEQYN STYRVVSVLT VLHQDWLNGK EYKcKVSNKA LPAPIEKTIS DATA SEQUENCE KAKGQPREPQ VYTLPPSRDE LTKNQVSLTc LVKGFYPSDI AVEWESNGQP DATA SEQUENCE ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW QQGNVFScSV MHEALHNHYT DATA SEQUENCE QKSLSLSPG 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 238 P HA 0.000 nan 4.420 nan 0.000 0.216 238 P C 0.000 177.317 177.300 0.029 0.000 1.155 238 P CA 0.000 63.129 63.100 0.049 0.000 0.800 238 P CB 0.000 31.727 31.700 0.045 0.000 0.726 239 S N -0.710 115.018 115.700 0.046 0.000 2.638 239 S HA 0.867 5.336 4.470 -0.000 0.000 0.302 239 S C -0.153 174.419 174.600 -0.046 0.000 1.096 239 S CA -0.623 57.551 58.200 -0.043 0.000 0.953 239 S CB 1.959 65.115 63.200 -0.073 0.000 1.107 239 S HN 0.737 nan 8.310 nan 0.000 0.503 240 V N 1.607 121.391 119.914 -0.216 0.000 2.769 240 V HA 0.634 4.754 4.120 -0.000 0.000 0.312 240 V C -1.486 174.357 176.094 -0.418 0.000 1.058 240 V CA -0.534 61.677 62.300 -0.148 0.000 0.952 240 V CB 1.317 33.080 31.823 -0.100 0.000 1.019 240 V HN 0.819 nan 8.190 nan 0.000 0.445 241 F N 3.646 123.564 119.950 -0.053 0.000 2.745 241 F HA 0.506 5.033 4.527 -0.000 0.000 0.343 241 F C -0.616 174.995 175.800 -0.314 0.000 1.196 241 F CA -0.430 57.434 58.000 -0.226 0.000 1.021 241 F CB 1.681 40.625 39.000 -0.093 0.000 1.297 241 F HN 0.272 nan 8.300 nan 0.000 0.486 242 L N 5.041 126.122 121.223 -0.237 0.000 2.272 242 L HA 0.664 5.004 4.340 -0.000 0.000 0.289 242 L C -1.520 175.187 176.870 -0.272 0.000 1.032 242 L CA -0.360 54.415 54.840 -0.108 0.000 0.810 242 L CB 0.055 42.111 42.059 -0.005 0.000 1.205 242 L HN 0.297 nan 8.230 nan 0.000 0.422 243 F N 6.474 126.491 119.950 0.112 0.000 2.458 243 F HA 0.725 5.252 4.527 -0.000 0.000 0.330 243 F C -1.924 173.850 175.800 -0.043 0.000 1.082 243 F CA -1.709 56.313 58.000 0.037 0.000 0.995 243 F CB 1.366 40.364 39.000 -0.004 0.000 1.170 243 F HN 0.449 nan 8.300 nan 0.000 0.478 244 P HA 0.299 nan 4.420 nan 0.000 0.281 244 P C -2.793 174.280 177.300 -0.378 0.000 1.281 244 P CA -1.894 61.083 63.100 -0.205 0.000 0.811 244 P CB 0.771 32.407 31.700 -0.107 0.000 1.154 245 P HA 0.158 nan 4.420 nan 0.000 0.274 245 P C -0.296 176.701 177.300 -0.505 0.000 1.231 245 P CA -0.188 62.520 63.100 -0.654 0.000 0.790 245 P CB 0.491 31.651 31.700 -0.901 0.000 0.951 246 K N 3.343 123.528 120.400 -0.358 0.000 2.447 246 K HA 0.046 4.366 4.320 -0.000 0.000 0.281 246 K C -1.656 174.784 176.600 -0.267 0.000 1.031 246 K CA -1.201 54.931 56.287 -0.258 0.000 1.019 246 K CB -0.217 32.163 32.500 -0.200 0.000 0.918 246 K HN 0.282 nan 8.250 nan 0.000 0.476 247 P HA -0.216 nan 4.420 nan 0.000 0.216 247 P C 1.257 178.455 177.300 -0.169 0.000 1.157 247 P CA 1.435 64.430 63.100 -0.175 0.000 0.880 247 P CB 0.245 31.873 31.700 -0.120 0.000 0.791 248 K N -0.426 119.895 120.400 -0.133 0.000 2.044 248 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 248 K C 1.646 178.167 176.600 -0.131 0.000 1.049 248 K CA 2.061 58.286 56.287 -0.103 0.000 0.927 248 K CB -0.528 31.929 32.500 -0.071 0.000 0.713 248 K HN 0.057 nan 8.250 nan 0.000 0.443 249 D N -0.339 119.956 120.400 -0.175 0.000 2.123 249 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 249 D C 1.829 177.938 176.300 -0.319 0.000 0.992 249 D CA 1.953 55.827 54.000 -0.210 0.000 0.833 249 D CB -0.630 40.021 40.800 -0.248 0.000 0.954 249 D HN 0.460 nan 8.370 nan 0.000 0.455 250 T N -1.748 112.571 114.554 -0.390 0.000 3.163 250 T HA 0.060 4.410 4.350 -0.000 0.000 0.260 250 T C 1.852 176.386 174.700 -0.276 0.000 1.156 250 T CA 0.308 62.118 62.100 -0.484 0.000 1.072 250 T CB -0.215 68.435 68.868 -0.363 0.000 0.937 250 T HN 0.123 nan 8.240 nan 0.000 0.528 251 L N -0.937 120.172 121.223 -0.190 0.000 2.575 251 L HA 0.478 4.818 4.340 -0.000 0.000 0.228 251 L C 0.993 177.852 176.870 -0.020 0.000 1.075 251 L CA 0.053 54.772 54.840 -0.202 0.000 0.867 251 L CB 0.088 42.002 42.059 -0.240 0.000 1.097 251 L HN 0.248 nan 8.230 nan 0.000 0.485 252 M N 0.297 119.924 119.600 0.046 0.000 2.088 252 M HA 0.136 4.616 4.480 -0.000 0.000 0.346 252 M C 0.862 177.279 176.300 0.194 0.000 1.111 252 M CA -0.308 55.038 55.300 0.076 0.000 1.017 252 M CB 2.459 35.069 32.600 0.018 0.000 1.568 252 M HN -0.033 nan 8.290 nan 0.000 0.445 253 I N 2.800 123.394 120.570 0.041 0.000 2.194 253 I HA -0.308 3.862 4.170 -0.000 0.000 0.246 253 I C 2.441 178.494 176.117 -0.107 0.000 1.093 253 I CA 2.490 63.651 61.300 -0.232 0.000 1.355 253 I CB -0.003 37.855 38.000 -0.238 0.000 1.046 253 I HN 0.867 nan 8.210 nan 0.000 0.413 254 S N 0.809 116.488 115.700 -0.035 0.000 2.374 254 S HA -0.196 4.274 4.470 -0.000 0.000 0.227 254 S C 1.444 176.053 174.600 0.015 0.000 1.037 254 S CA 0.537 58.724 58.200 -0.022 0.000 1.024 254 S CB -0.822 62.364 63.200 -0.023 0.000 0.861 254 S HN 0.466 nan 8.310 nan 0.000 0.456 255 R N 1.925 122.454 120.500 0.048 0.000 2.774 255 R HA 0.315 4.654 4.340 -0.000 0.000 0.269 255 R C -0.185 176.166 176.300 0.085 0.000 1.068 255 R CA 0.723 56.845 56.100 0.036 0.000 1.180 255 R CB -0.054 30.249 30.300 0.004 0.000 1.077 255 R HN 0.487 nan 8.270 nan 0.000 0.513 256 T N -0.209 114.344 114.554 -0.001 0.000 2.912 256 T HA 0.316 4.666 4.350 -0.000 0.000 0.326 256 T C -2.139 172.481 174.700 -0.133 0.000 1.080 256 T CA -1.951 60.137 62.100 -0.020 0.000 1.000 256 T CB 1.280 70.130 68.868 -0.030 0.000 1.008 256 T HN 0.378 nan 8.240 nan 0.000 0.473 257 P HA 0.334 nan 4.420 nan 0.000 0.273 257 P C -0.544 176.578 177.300 -0.296 0.000 1.250 257 P CA -0.145 62.753 63.100 -0.336 0.000 0.793 257 P CB 0.696 32.103 31.700 -0.489 0.000 1.011 258 E N -1.489 118.498 120.200 -0.356 0.000 2.431 258 E HA 0.387 4.737 4.350 -0.000 0.000 0.287 258 E C -1.303 175.066 176.600 -0.385 0.000 1.032 258 E CA -1.086 55.107 56.400 -0.344 0.000 0.839 258 E CB 1.174 30.713 29.700 -0.269 0.000 1.218 258 E HN 0.206 nan 8.360 nan 0.000 0.424 259 V N -0.046 119.616 119.914 -0.420 0.000 2.481 259 V HA 0.697 4.816 4.120 -0.000 0.000 0.286 259 V C -0.357 175.596 176.094 -0.235 0.000 1.042 259 V CA -0.100 62.004 62.300 -0.327 0.000 0.928 259 V CB 1.299 32.938 31.823 -0.307 0.000 0.986 259 V HN 0.710 nan 8.190 nan 0.000 0.462 260 T N 4.875 119.414 114.554 -0.025 0.000 2.794 260 T HA 0.463 4.813 4.350 -0.000 0.000 0.280 260 T C -0.513 174.366 174.700 0.299 0.000 0.987 260 T CA -0.235 61.912 62.100 0.078 0.000 0.993 260 T CB 1.162 70.061 68.868 0.051 0.000 0.939 260 T HN 1.055 nan 8.240 nan 0.000 0.449 261 c N 4.437 123.211 118.600 0.290 0.000 2.379 261 c HA 0.869 5.439 4.570 -0.000 0.000 0.323 261 c C -0.495 173.689 174.090 0.156 0.000 1.262 261 c CA -0.156 56.322 56.329 0.248 0.000 1.581 261 c CB -0.596 42.020 42.510 0.175 0.000 2.221 261 c HN 0.758 nan 8.230 nan 0.000 0.497 262 V N 5.258 125.321 119.914 0.249 0.000 3.040 262 V HA 0.680 4.800 4.120 -0.000 0.000 0.312 262 V C -0.779 175.496 176.094 0.302 0.000 1.115 262 V CA -0.617 61.850 62.300 0.277 0.000 0.998 262 V CB 1.995 34.029 31.823 0.352 0.000 1.042 262 V HN 0.632 nan 8.190 nan 0.000 0.433 263 V N 2.282 122.368 119.914 0.287 0.000 2.357 263 V HA 0.405 4.525 4.120 -0.000 0.000 0.281 263 V C -0.251 175.986 176.094 0.237 0.000 1.015 263 V CA -0.526 61.929 62.300 0.259 0.000 0.827 263 V CB 1.389 33.351 31.823 0.232 0.000 1.018 263 V HN 0.595 nan 8.190 nan 0.000 0.432 264 V N 3.964 124.051 119.914 0.287 0.000 2.607 264 V HA 0.399 4.518 4.120 -0.000 0.000 0.289 264 V C 0.190 176.388 176.094 0.173 0.000 1.053 264 V CA -0.203 62.240 62.300 0.237 0.000 0.996 264 V CB 1.215 33.236 31.823 0.330 0.000 0.995 264 V HN 1.041 nan 8.190 nan 0.000 0.476 265 D N 2.662 123.139 120.400 0.128 0.000 3.437 265 D HA -0.129 4.511 4.640 -0.000 0.000 0.243 265 D C -0.692 175.663 176.300 0.091 0.000 1.104 265 D CA 0.425 54.483 54.000 0.097 0.000 1.009 265 D CB -0.507 40.350 40.800 0.094 0.000 0.937 265 D HN 0.288 nan 8.370 nan 0.000 0.417 266 V N 2.054 122.029 119.914 0.101 0.000 2.398 266 V HA 0.232 4.352 4.120 -0.000 0.000 0.282 266 V C 0.869 177.036 176.094 0.123 0.000 1.014 266 V CA -0.483 61.876 62.300 0.098 0.000 0.838 266 V CB 1.716 33.595 31.823 0.093 0.000 1.018 266 V HN 0.524 nan 8.190 nan 0.000 0.432 267 S N 2.780 118.527 115.700 0.078 0.000 2.589 267 S HA 0.000 4.470 4.470 -0.000 0.000 0.256 267 S C 1.088 175.771 174.600 0.138 0.000 1.383 267 S CA 0.462 58.703 58.200 0.068 0.000 0.983 267 S CB 0.286 63.565 63.200 0.132 0.000 0.908 267 S HN 0.764 nan 8.310 nan 0.000 0.572 268 H N 0.111 119.357 119.070 0.292 0.000 2.495 268 H HA 0.126 4.682 4.556 -0.001 0.000 0.287 268 H C 1.795 177.200 175.328 0.127 0.000 1.033 268 H CA 1.262 57.510 56.048 0.333 0.000 1.307 268 H CB -0.490 29.430 29.762 0.263 0.000 1.401 268 H HN 0.660 nan 8.280 nan 0.000 0.555 269 E N 1.054 121.387 120.200 0.223 0.000 2.002 269 E HA -0.133 4.217 4.350 -0.000 0.000 0.205 269 E C 0.480 177.112 176.600 0.054 0.000 1.020 269 E CA 1.311 57.780 56.400 0.114 0.000 0.856 269 E CB -0.030 29.724 29.700 0.090 0.000 0.788 269 E HN 0.273 nan 8.360 nan 0.000 0.477 270 E N 0.399 120.616 120.200 0.029 0.000 2.261 270 E HA 0.132 4.482 4.350 -0.000 0.000 0.239 270 E C -1.913 174.657 176.600 -0.051 0.000 0.991 270 E CA -1.527 54.864 56.400 -0.014 0.000 0.847 270 E CB 1.001 30.695 29.700 -0.010 0.000 1.223 270 E HN 0.118 nan 8.360 nan 0.000 0.446 271 P HA -0.056 nan 4.420 nan 0.000 0.217 271 P C -0.479 176.712 177.300 -0.181 0.000 1.153 271 P CA 0.234 63.208 63.100 -0.210 0.000 0.843 271 P CB 0.361 31.791 31.700 -0.449 0.000 0.794 272 E N 1.061 121.167 120.200 -0.157 0.000 2.966 272 E HA 0.070 4.420 4.350 -0.000 0.000 0.254 272 E C 0.538 177.041 176.600 -0.161 0.000 0.923 272 E CA 0.050 56.364 56.400 -0.143 0.000 0.960 272 E CB 0.081 29.719 29.700 -0.103 0.000 0.901 272 E HN 0.137 nan 8.360 nan 0.000 0.525 273 V N 0.461 120.237 119.914 -0.230 0.000 3.182 273 V HA 0.648 4.768 4.120 -0.000 0.000 0.311 273 V C -0.291 175.547 176.094 -0.426 0.000 1.221 273 V CA -0.980 61.118 62.300 -0.337 0.000 1.060 273 V CB 2.029 33.568 31.823 -0.474 0.000 1.164 273 V HN 0.609 nan 8.190 nan 0.000 0.466 274 K N -0.199 119.877 120.400 -0.541 0.000 2.502 274 K HA 0.643 4.963 4.320 -0.000 0.000 0.257 274 K C -2.315 173.993 176.600 -0.487 0.000 0.938 274 K CA -0.654 55.388 56.287 -0.408 0.000 0.819 274 K CB 2.418 34.819 32.500 -0.166 0.000 1.333 274 K HN 0.739 nan 8.250 nan 0.000 0.434 275 F N 2.676 122.632 119.950 0.011 0.000 2.536 275 F HA 0.392 4.919 4.527 -0.001 0.000 0.322 275 F C -0.283 175.471 175.800 -0.078 0.000 1.144 275 F CA -1.171 56.799 58.000 -0.050 0.000 0.924 275 F CB 1.989 41.054 39.000 0.108 0.000 1.181 275 F HN 0.327 nan 8.300 nan 0.000 0.438 276 N N 3.698 122.368 118.700 -0.049 0.000 2.442 276 N HA 0.243 4.983 4.740 -0.000 0.000 0.274 276 N C -1.785 173.459 175.510 -0.443 0.000 1.002 276 N CA -0.489 52.466 53.050 -0.157 0.000 0.910 276 N CB 1.792 40.325 38.487 0.076 0.000 1.244 276 N HN 0.546 nan 8.380 nan 0.000 0.492 277 W N 2.270 123.315 121.300 -0.425 0.000 2.417 277 W HA 0.423 5.083 4.660 -0.000 0.000 0.315 277 W C -0.665 175.523 176.519 -0.552 0.000 1.045 277 W CA -0.588 56.575 57.345 -0.304 0.000 1.221 277 W CB 0.800 30.192 29.460 -0.112 0.000 1.309 277 W HN 0.369 nan 8.180 nan 0.000 0.453 278 Y N 1.632 122.047 120.300 0.192 0.000 2.425 278 Y HA 0.592 5.142 4.550 0.000 0.000 0.344 278 Y C -0.253 175.654 175.900 0.011 0.000 0.969 278 Y CA -1.724 56.417 58.100 0.068 0.000 1.052 278 Y CB 1.363 39.828 38.460 0.007 0.000 1.215 278 Y HN -0.035 nan 8.280 nan 0.000 0.451 279 V N 3.486 123.433 119.914 0.055 0.000 2.294 279 V HA 0.200 4.320 4.120 -0.000 0.000 0.272 279 V C -0.439 175.581 176.094 -0.122 0.000 1.027 279 V CA -0.878 61.309 62.300 -0.189 0.000 0.823 279 V CB 0.437 32.120 31.823 -0.232 0.000 1.030 279 V HN 0.952 nan 8.190 nan 0.000 0.457 280 D N 4.558 124.885 120.400 -0.123 0.000 2.723 280 D HA -0.208 4.431 4.640 -0.000 0.000 0.236 280 D C 1.232 177.513 176.300 -0.032 0.000 1.138 280 D CA 1.537 55.492 54.000 -0.075 0.000 0.676 280 D CB -0.895 39.855 40.800 -0.084 0.000 1.069 280 D HN 1.167 nan 8.370 nan 0.000 0.430 281 G N -1.972 106.825 108.800 -0.005 0.000 4.890 281 G HA2 -0.382 3.577 3.960 -0.000 0.000 0.221 281 G HA3 -0.382 3.577 3.960 -0.000 0.000 0.221 281 G C 0.494 175.439 174.900 0.075 0.000 1.472 281 G CA 0.169 45.268 45.100 -0.003 0.000 0.962 281 G HN 0.719 nan 8.290 nan 0.000 0.671 282 V N 2.438 122.383 119.914 0.051 0.000 3.230 282 V HA 0.383 4.502 4.120 -0.000 0.000 0.302 282 V C 0.762 176.921 176.094 0.109 0.000 1.158 282 V CA 1.604 63.944 62.300 0.067 0.000 1.279 282 V CB 1.318 33.157 31.823 0.026 0.000 0.983 282 V HN 0.832 nan 8.190 nan 0.000 0.506 283 E N 1.442 121.691 120.200 0.082 0.000 2.431 283 E HA 0.813 5.163 4.350 -0.000 0.000 0.268 283 E C -1.778 174.789 176.600 -0.055 0.000 0.953 283 E CA -0.694 55.706 56.400 -0.001 0.000 0.810 283 E CB 2.488 32.145 29.700 -0.071 0.000 1.369 283 E HN 0.642 nan 8.360 nan 0.000 0.440 284 V N -0.766 119.068 119.914 -0.134 0.000 3.023 284 V HA 0.414 4.534 4.120 -0.000 0.000 0.294 284 V C -1.419 174.583 176.094 -0.153 0.000 1.324 284 V CA -0.969 61.280 62.300 -0.085 0.000 0.979 284 V CB 1.667 33.483 31.823 -0.011 0.000 1.093 284 V HN 0.726 nan 8.190 nan 0.000 0.434 285 H N 6.170 125.248 119.070 0.012 0.000 2.690 285 H HA 0.600 5.156 4.556 -0.000 0.000 0.289 285 H C -0.360 174.976 175.328 0.013 0.000 1.089 285 H CA 0.290 56.350 56.048 0.019 0.000 1.299 285 H CB 0.968 30.743 29.762 0.022 0.000 1.405 285 H HN 0.941 nan 8.280 nan 0.000 0.463 286 N N 1.916 120.675 118.700 0.100 0.000 3.987 286 N HA 0.129 4.869 4.740 -0.000 0.000 0.170 286 N C -1.612 173.868 175.510 -0.050 0.000 1.436 286 N CA -0.519 52.550 53.050 0.033 0.000 0.843 286 N CB -0.053 38.440 38.487 0.010 0.000 1.734 286 N HN 0.419 nan 8.380 nan 0.000 0.746 287 A N 2.146 124.949 122.820 -0.029 0.000 3.005 287 A HA 0.335 4.654 4.320 -0.000 0.000 0.308 287 A C -0.088 177.477 177.584 -0.032 0.000 1.173 287 A CA -0.722 51.233 52.037 -0.137 0.000 0.796 287 A CB 0.466 19.301 19.000 -0.276 0.000 1.325 287 A HN 0.400 nan 8.150 nan 0.000 0.467 288 K N 0.539 120.912 120.400 -0.045 0.000 2.611 288 K HA 0.163 4.483 4.320 -0.000 0.000 0.280 288 K C -0.324 176.293 176.600 0.029 0.000 0.964 288 K CA 1.007 57.292 56.287 -0.004 0.000 1.029 288 K CB 0.151 32.632 32.500 -0.032 0.000 0.862 288 K HN 0.471 nan 8.250 nan 0.000 0.501 289 T N 3.141 117.742 114.554 0.079 0.000 3.160 289 T HA 0.146 4.496 4.350 -0.000 0.000 0.344 289 T C -0.651 174.119 174.700 0.117 0.000 0.981 289 T CA -0.795 61.387 62.100 0.137 0.000 1.170 289 T CB 0.632 69.676 68.868 0.293 0.000 1.016 289 T HN 0.359 nan 8.240 nan 0.000 0.492 290 K N 3.524 123.970 120.400 0.078 0.000 2.494 290 K HA 0.174 4.493 4.320 -0.000 0.000 0.273 290 K C -1.679 174.974 176.600 0.087 0.000 0.970 290 K CA -0.997 55.327 56.287 0.062 0.000 0.963 290 K CB 0.274 32.796 32.500 0.036 0.000 0.913 290 K HN 0.317 nan 8.250 nan 0.000 0.502 291 P HA -0.039 nan 4.420 nan 0.000 0.272 291 P C -1.130 176.219 177.300 0.081 0.000 1.254 291 P CA -0.071 63.067 63.100 0.064 0.000 0.795 291 P CB 0.366 32.096 31.700 0.051 0.000 1.022 292 R N 0.037 120.580 120.500 0.071 0.000 2.429 292 R HA 0.198 4.538 4.340 -0.000 0.000 0.302 292 R C 0.348 176.805 176.300 0.261 0.000 1.268 292 R CA -0.388 55.786 56.100 0.124 0.000 1.090 292 R CB -0.405 29.846 30.300 -0.081 0.000 1.102 292 R HN 0.430 nan 8.270 nan 0.000 0.522 293 E N 3.203 123.504 120.200 0.168 0.000 2.463 293 E HA -0.111 4.239 4.350 -0.000 0.000 0.248 293 E C -0.461 176.193 176.600 0.089 0.000 1.106 293 E CA -0.098 56.364 56.400 0.102 0.000 0.946 293 E CB 0.432 30.150 29.700 0.029 0.000 0.971 293 E HN 0.493 nan 8.360 nan 0.000 0.478 294 E N 3.221 123.449 120.200 0.047 0.000 2.565 294 E HA -0.169 4.181 4.350 -0.000 0.000 0.268 294 E C -0.718 175.764 176.600 -0.197 0.000 1.000 294 E CA 0.702 56.998 56.400 -0.174 0.000 0.964 294 E CB 0.585 30.226 29.700 -0.098 0.000 0.955 294 E HN 0.443 nan 8.360 nan 0.000 0.459 295 Q N 2.093 121.734 119.800 -0.265 0.000 2.445 295 Q HA 0.297 4.637 4.340 -0.000 0.000 0.281 295 Q C -0.933 175.075 176.000 0.013 0.000 1.101 295 Q CA -0.416 55.287 55.803 -0.167 0.000 0.833 295 Q CB 0.953 29.617 28.738 -0.122 0.000 1.416 295 Q HN 0.780 nan 8.270 nan 0.000 0.451 296 Y N 1.370 121.629 120.300 -0.067 0.000 2.547 296 Y HA 0.130 4.680 4.550 -0.000 0.000 0.325 296 Y C 0.020 175.901 175.900 -0.032 0.000 1.165 296 Y CA -0.292 57.782 58.100 -0.044 0.000 1.300 296 Y CB 0.127 38.569 38.460 -0.031 0.000 1.126 296 Y HN 0.509 nan 8.280 nan 0.000 0.513 297 N N -2.717 116.046 118.700 0.105 0.000 2.635 297 N HA 0.028 4.768 4.740 -0.000 0.000 0.252 297 N C -0.310 175.220 175.510 0.034 0.000 1.589 297 N CA -0.355 52.732 53.050 0.062 0.000 0.828 297 N CB -0.014 38.507 38.487 0.056 0.000 1.403 297 N HN -0.075 nan 8.380 nan 0.000 0.518 298 S N -1.335 114.400 115.700 0.057 0.000 3.477 298 S HA -0.212 4.257 4.470 -0.000 0.000 0.357 298 S C 0.404 174.868 174.600 -0.227 0.000 1.083 298 S CA 1.531 59.804 58.200 0.122 0.000 1.042 298 S CB -1.964 61.381 63.200 0.243 0.000 0.911 298 S HN 1.083 nan 8.310 nan 0.000 0.490 299 T N -2.824 111.548 114.554 -0.304 0.000 2.647 299 T HA 0.800 5.150 4.350 -0.000 0.000 0.295 299 T C -0.870 173.612 174.700 -0.364 0.000 1.126 299 T CA -0.836 61.104 62.100 -0.267 0.000 1.040 299 T CB 1.290 70.138 68.868 -0.035 0.000 1.472 299 T HN 0.060 nan 8.240 nan 0.000 0.500 300 Y N -0.716 119.527 120.300 -0.095 0.000 2.698 300 Y HA 0.786 5.335 4.550 -0.001 0.000 0.332 300 Y C 0.265 176.162 175.900 -0.005 0.000 1.119 300 Y CA -1.419 56.654 58.100 -0.047 0.000 1.109 300 Y CB 1.624 40.062 38.460 -0.037 0.000 1.308 300 Y HN 0.760 nan 8.280 nan 0.000 0.499 301 R N 1.124 121.744 120.500 0.200 0.000 2.487 301 R HA 0.605 4.944 4.340 -0.000 0.000 0.288 301 R C -2.251 174.141 176.300 0.153 0.000 1.394 301 R CA -0.313 55.867 56.100 0.134 0.000 1.155 301 R CB 0.600 30.934 30.300 0.057 0.000 1.156 301 R HN 0.527 nan 8.270 nan 0.000 0.553 302 V N 4.972 124.998 119.914 0.186 0.000 2.432 302 V HA 0.285 4.405 4.120 -0.000 0.000 0.271 302 V C 0.016 176.259 176.094 0.249 0.000 1.046 302 V CA -0.451 61.987 62.300 0.230 0.000 0.945 302 V CB 1.368 33.355 31.823 0.273 0.000 0.992 302 V HN 0.371 nan 8.190 nan 0.000 0.471 303 V N 4.083 124.109 119.914 0.187 0.000 2.604 303 V HA 0.577 4.697 4.120 -0.000 0.000 0.305 303 V C -0.028 176.076 176.094 0.017 0.000 1.043 303 V CA -0.285 62.070 62.300 0.092 0.000 0.888 303 V CB 2.149 34.002 31.823 0.050 0.000 0.995 303 V HN 0.836 nan 8.190 nan 0.000 0.429 304 S N 3.643 119.248 115.700 -0.159 0.000 2.659 304 S HA 0.695 5.165 4.470 -0.000 0.000 0.312 304 S C -0.815 173.719 174.600 -0.111 0.000 1.114 304 S CA -0.547 57.515 58.200 -0.229 0.000 1.063 304 S CB 1.242 63.898 63.200 -0.907 0.000 0.996 304 S HN 0.925 nan 8.310 nan 0.000 0.478 305 V N 4.201 124.014 119.914 -0.168 0.000 2.547 305 V HA 0.765 4.885 4.120 -0.000 0.000 0.299 305 V C -0.552 175.267 176.094 -0.459 0.000 1.040 305 V CA -0.853 61.276 62.300 -0.286 0.000 0.913 305 V CB 1.442 33.150 31.823 -0.192 0.000 0.992 305 V HN 0.831 nan 8.190 nan 0.000 0.449 306 L N 3.453 124.286 121.223 -0.650 0.000 2.381 306 L HA 0.602 4.942 4.340 -0.000 0.000 0.274 306 L C 0.048 176.672 176.870 -0.411 0.000 0.988 306 L CA -0.098 54.349 54.840 -0.655 0.000 0.824 306 L CB 2.169 43.547 42.059 -1.135 0.000 1.263 306 L HN 0.892 nan 8.230 nan 0.000 0.410 307 T N 4.172 118.567 114.554 -0.265 0.000 2.832 307 T HA 0.391 4.741 4.350 -0.000 0.000 0.296 307 T C -0.027 174.597 174.700 -0.127 0.000 0.968 307 T CA -0.228 61.761 62.100 -0.184 0.000 1.107 307 T CB 0.998 69.796 68.868 -0.118 0.000 0.916 307 T HN 0.462 nan 8.240 nan 0.000 0.517 308 V N 2.224 122.064 119.914 -0.123 0.000 3.103 308 V HA 0.775 4.894 4.120 -0.000 0.000 0.318 308 V C -0.797 175.328 176.094 0.051 0.000 1.114 308 V CA -1.316 60.976 62.300 -0.013 0.000 1.020 308 V CB 1.314 33.090 31.823 -0.079 0.000 1.085 308 V HN 0.537 nan 8.190 nan 0.000 0.446 309 L N 1.772 123.081 121.223 0.144 0.000 2.292 309 L HA 0.526 4.866 4.340 -0.000 0.000 0.284 309 L C 1.176 178.189 176.870 0.238 0.000 1.065 309 L CA 0.105 55.058 54.840 0.188 0.000 0.806 309 L CB 0.386 42.538 42.059 0.154 0.000 1.175 309 L HN 0.789 nan 8.230 nan 0.000 0.431 310 H N 1.563 120.673 119.070 0.066 0.000 2.385 310 H HA -0.254 4.302 4.556 -0.001 0.000 0.291 310 H C 1.694 177.102 175.328 0.133 0.000 1.073 310 H CA 2.445 58.541 56.048 0.081 0.000 1.142 310 H CB -0.146 29.637 29.762 0.035 0.000 1.377 310 H HN 0.722 nan 8.280 nan 0.000 0.567 311 Q N 1.075 121.027 119.800 0.255 0.000 2.376 311 Q HA -0.172 4.167 4.340 -0.000 0.000 0.211 311 Q C 1.200 177.285 176.000 0.142 0.000 0.986 311 Q CA 1.941 57.842 55.803 0.164 0.000 0.886 311 Q CB -0.492 28.317 28.738 0.119 0.000 0.927 311 Q HN 0.535 nan 8.270 nan 0.000 0.457 312 D N -0.114 120.396 120.400 0.183 0.000 2.123 312 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 312 D C 1.445 177.878 176.300 0.221 0.000 0.976 312 D CA 1.158 55.269 54.000 0.185 0.000 0.831 312 D CB -0.307 40.632 40.800 0.231 0.000 0.974 312 D HN 0.423 nan 8.370 nan 0.000 0.469 313 W N 1.142 122.510 121.300 0.114 0.000 2.378 313 W HA -0.117 4.543 4.660 -0.000 0.000 0.313 313 W C 1.479 178.027 176.519 0.049 0.000 1.197 313 W CA 0.741 58.129 57.345 0.072 0.000 1.304 313 W CB -0.552 28.864 29.460 -0.072 0.000 1.148 313 W HN -0.033 nan 8.180 nan 0.000 0.494 314 L N 0.774 122.031 121.223 0.058 0.000 2.189 314 L HA -0.199 4.141 4.340 -0.000 0.000 0.214 314 L C 0.511 177.331 176.870 -0.083 0.000 1.097 314 L CA 1.263 56.090 54.840 -0.022 0.000 0.764 314 L CB -0.924 41.190 42.059 0.092 0.000 0.900 314 L HN 0.002 nan 8.230 nan 0.000 0.436 315 N N 0.450 119.118 118.700 -0.052 0.000 3.234 315 N HA 0.168 4.908 4.740 -0.000 0.000 0.272 315 N C 0.521 175.975 175.510 -0.094 0.000 1.254 315 N CA -0.183 52.840 53.050 -0.044 0.000 1.087 315 N CB 0.644 39.136 38.487 0.007 0.000 1.356 315 N HN 0.198 nan 8.380 nan 0.000 0.511 316 G N 1.890 110.580 108.800 -0.182 0.000 2.040 316 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.246 316 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.246 316 G C 0.203 175.022 174.900 -0.135 0.000 0.758 316 G CA 0.739 45.714 45.100 -0.209 0.000 1.069 316 G HN 0.279 nan 8.290 nan 0.000 0.367 317 K N 0.423 120.761 120.400 -0.103 0.000 2.110 317 K HA 0.496 4.816 4.320 -0.000 0.000 0.263 317 K C 0.637 177.235 176.600 -0.004 0.000 0.975 317 K CA -0.464 55.797 56.287 -0.044 0.000 0.895 317 K CB 0.986 33.499 32.500 0.021 0.000 1.060 317 K HN 0.504 nan 8.250 nan 0.000 0.448 318 E N 1.644 121.760 120.200 -0.139 0.000 2.222 318 E HA 0.322 4.672 4.350 -0.000 0.000 0.272 318 E C -0.991 175.477 176.600 -0.220 0.000 0.982 318 E CA -0.774 55.617 56.400 -0.014 0.000 0.842 318 E CB 1.190 30.886 29.700 -0.008 0.000 1.144 318 E HN 0.335 nan 8.360 nan 0.000 0.397 319 Y N 0.590 121.004 120.300 0.189 0.000 2.386 319 Y HA 0.327 4.877 4.550 -0.001 0.000 0.334 319 Y C -0.308 175.749 175.900 0.262 0.000 1.002 319 Y CA -0.910 57.356 58.100 0.276 0.000 1.068 319 Y CB 1.648 40.318 38.460 0.349 0.000 1.203 319 Y HN 0.176 nan 8.280 nan 0.000 0.443 320 K N 2.197 122.811 120.400 0.356 0.000 2.221 320 K HA 0.679 4.999 4.320 -0.000 0.000 0.258 320 K C -1.282 175.283 176.600 -0.059 0.000 0.944 320 K CA -0.679 55.717 56.287 0.181 0.000 0.823 320 K CB 2.092 34.699 32.500 0.178 0.000 1.113 320 K HN 0.687 nan 8.250 nan 0.000 0.431 321 c N 3.745 122.141 118.600 -0.341 0.000 2.344 321 c HA 0.356 4.926 4.570 -0.000 0.000 0.326 321 c C -0.716 173.163 174.090 -0.353 0.000 1.201 321 c CA -0.756 55.061 56.329 -0.854 0.000 1.410 321 c CB -0.244 41.550 42.510 -1.194 0.000 2.070 321 c HN 0.869 nan 8.230 nan 0.000 0.445 322 K N 5.556 125.820 120.400 -0.226 0.000 2.292 322 K HA 0.565 4.885 4.320 -0.000 0.000 0.270 322 K C -0.847 175.761 176.600 0.014 0.000 1.062 322 K CA -0.362 55.893 56.287 -0.053 0.000 0.916 322 K CB 0.890 33.409 32.500 0.032 0.000 1.166 322 K HN 0.654 nan 8.250 nan 0.000 0.458 323 V N 3.529 123.464 119.914 0.035 0.000 2.368 323 V HA 0.153 4.273 4.120 -0.000 0.000 0.266 323 V C -0.212 175.870 176.094 -0.021 0.000 1.045 323 V CA -0.599 61.742 62.300 0.069 0.000 0.899 323 V CB 1.093 32.993 31.823 0.128 0.000 1.006 323 V HN 0.694 nan 8.190 nan 0.000 0.470 324 S N 5.671 121.322 115.700 -0.081 0.000 2.420 324 S HA 0.437 4.906 4.470 -0.000 0.000 0.313 324 S C -0.030 174.516 174.600 -0.089 0.000 1.079 324 S CA -0.525 57.631 58.200 -0.074 0.000 1.104 324 S CB 0.501 63.659 63.200 -0.070 0.000 0.969 324 S HN 0.894 nan 8.310 nan 0.000 0.471 325 N N 1.116 119.782 118.700 -0.056 0.000 3.167 325 N HA 0.352 5.092 4.740 -0.000 0.000 0.323 325 N C 0.802 176.291 175.510 -0.034 0.000 1.478 325 N CA -0.702 52.318 53.050 -0.051 0.000 0.753 325 N CB 0.866 39.332 38.487 -0.035 0.000 1.721 325 N HN 0.279 nan 8.380 nan 0.000 0.618 326 K N 0.481 120.866 120.400 -0.025 0.000 2.017 326 K HA 0.167 4.487 4.320 -0.000 0.000 0.207 326 K C 1.027 177.623 176.600 -0.007 0.000 1.035 326 K CA 1.023 57.301 56.287 -0.015 0.000 0.947 326 K CB -0.863 31.631 32.500 -0.010 0.000 0.749 326 K HN 0.547 nan 8.250 nan 0.000 0.443 327 A N 1.977 124.797 122.820 -0.001 0.000 2.176 327 A HA 0.147 4.467 4.320 -0.000 0.000 0.214 327 A C 0.198 177.782 177.584 -0.001 0.000 1.327 327 A CA 0.259 52.298 52.037 0.004 0.000 1.015 327 A CB -0.850 18.158 19.000 0.013 0.000 0.818 327 A HN 0.297 nan 8.150 nan 0.000 0.500 328 L N 0.241 121.460 121.223 -0.007 0.000 2.454 328 L HA 0.269 4.608 4.340 -0.000 0.000 0.258 328 L C -1.613 175.248 176.870 -0.014 0.000 1.025 328 L CA -1.610 53.223 54.840 -0.011 0.000 0.901 328 L CB 1.911 43.961 42.059 -0.014 0.000 1.210 328 L HN 0.106 nan 8.230 nan 0.000 0.457 329 P HA -0.148 nan 4.420 nan 0.000 0.214 329 P C 0.587 177.878 177.300 -0.016 0.000 1.163 329 P CA 0.912 64.005 63.100 -0.013 0.000 0.883 329 P CB 0.510 32.204 31.700 -0.011 0.000 0.788 330 A N 0.497 123.306 122.820 -0.018 0.000 3.056 330 A HA 0.473 4.793 4.320 -0.000 0.000 0.328 330 A C -2.287 175.282 177.584 -0.025 0.000 1.233 330 A CA -1.593 50.431 52.037 -0.022 0.000 0.965 330 A CB -0.804 18.182 19.000 -0.023 0.000 1.123 330 A HN 0.030 nan 8.150 nan 0.000 0.502 331 P HA -0.122 nan 4.420 nan 0.000 0.241 331 P C 0.112 177.395 177.300 -0.028 0.000 1.093 331 P CA 0.718 63.803 63.100 -0.024 0.000 0.843 331 P CB -0.429 31.257 31.700 -0.024 0.000 0.760 332 I N 2.224 122.775 120.570 -0.032 0.000 3.075 332 I HA -0.174 3.995 4.170 -0.000 0.000 0.320 332 I C 1.267 177.354 176.117 -0.049 0.000 1.211 332 I CA 1.089 62.362 61.300 -0.045 0.000 1.463 332 I CB 0.015 37.981 38.000 -0.057 0.000 1.308 332 I HN 0.376 nan 8.210 nan 0.000 0.553 333 E N 5.823 125.988 120.200 -0.058 0.000 2.320 333 E HA 0.620 4.970 4.350 -0.000 0.000 0.264 333 E C -0.900 175.658 176.600 -0.069 0.000 0.923 333 E CA -1.149 55.213 56.400 -0.064 0.000 0.796 333 E CB 2.146 31.812 29.700 -0.056 0.000 1.262 333 E HN 0.356 nan 8.360 nan 0.000 0.428 334 K N 0.790 121.150 120.400 -0.067 0.000 2.527 334 K HA 0.514 4.834 4.320 -0.000 0.000 0.260 334 K C -1.226 175.377 176.600 0.005 0.000 0.937 334 K CA -0.664 55.595 56.287 -0.046 0.000 0.826 334 K CB 2.294 34.754 32.500 -0.067 0.000 1.359 334 K HN 0.483 nan 8.250 nan 0.000 0.434 335 T N 1.941 116.516 114.554 0.036 0.000 2.916 335 T HA 0.728 5.077 4.350 -0.000 0.000 0.298 335 T C -0.451 174.322 174.700 0.121 0.000 1.031 335 T CA -0.772 61.384 62.100 0.093 0.000 0.993 335 T CB 1.161 70.063 68.868 0.058 0.000 1.045 335 T HN 0.640 nan 8.240 nan 0.000 0.454 336 I N -0.245 120.449 120.570 0.208 0.000 2.841 336 I HA 0.906 5.075 4.170 -0.000 0.000 0.298 336 I C -0.798 175.493 176.117 0.290 0.000 1.304 336 I CA -0.773 60.663 61.300 0.226 0.000 1.019 336 I CB 2.419 40.570 38.000 0.251 0.000 1.282 336 I HN 0.749 nan 8.210 nan 0.000 0.432 337 S N 3.023 118.814 115.700 0.152 0.000 2.656 337 S HA 0.495 4.965 4.470 -0.000 0.000 0.273 337 S C -0.948 173.442 174.600 -0.350 0.000 1.168 337 S CA -1.036 57.101 58.200 -0.104 0.000 0.817 337 S CB 1.728 64.884 63.200 -0.074 0.000 1.146 337 S HN 0.994 nan 8.310 nan 0.000 0.475 338 K N 0.339 120.241 120.400 -0.829 0.000 2.336 338 K HA 0.503 4.822 4.320 -0.000 0.000 0.262 338 K C 0.380 176.878 176.600 -0.169 0.000 0.992 338 K CA 0.035 55.973 56.287 -0.582 0.000 0.927 338 K CB 0.279 32.342 32.500 -0.730 0.000 0.956 338 K HN 0.866 nan 8.250 nan 0.000 0.495 339 A N 3.591 126.399 122.820 -0.020 0.000 2.477 339 A HA 0.122 4.441 4.320 -0.000 0.000 0.246 339 A C -0.336 177.349 177.584 0.168 0.000 1.078 339 A CA -0.147 51.949 52.037 0.098 0.000 0.770 339 A CB 0.246 19.309 19.000 0.105 0.000 1.011 339 A HN 0.610 nan 8.150 nan 0.000 0.494 340 K N 0.731 121.236 120.400 0.175 0.000 2.138 340 K HA 0.599 4.919 4.320 -0.000 0.000 0.251 340 K C 0.442 177.150 176.600 0.179 0.000 1.015 340 K CA 0.700 57.067 56.287 0.133 0.000 0.917 340 K CB 0.608 33.154 32.500 0.077 0.000 1.021 340 K HN 1.820 nan 8.250 nan 0.000 0.485 341 G N 0.817 109.638 108.800 0.034 0.000 2.885 341 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.685 341 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.685 341 G C -0.854 173.945 174.900 -0.168 0.000 1.216 341 G CA -0.852 44.155 45.100 -0.154 0.000 0.790 341 G HN 0.528 nan 8.290 nan 0.000 0.631 342 Q N 2.150 121.847 119.800 -0.172 0.000 2.388 342 Q HA 0.346 4.685 4.340 -0.000 0.000 0.302 342 Q C -1.673 174.297 176.000 -0.049 0.000 1.149 342 Q CA -0.018 55.734 55.803 -0.084 0.000 1.014 342 Q CB 0.122 28.813 28.738 -0.077 0.000 1.072 342 Q HN 0.488 nan 8.270 nan 0.000 0.395 343 P HA 0.013 nan 4.420 nan 0.000 0.269 343 P C -1.054 176.378 177.300 0.219 0.000 1.211 343 P CA 0.271 63.522 63.100 0.251 0.000 0.781 343 P CB 0.585 32.421 31.700 0.227 0.000 0.877 344 R N 0.797 121.495 120.500 0.331 0.000 2.621 344 R HA 0.250 4.590 4.340 -0.000 0.000 0.284 344 R C -0.578 175.874 176.300 0.255 0.000 0.998 344 R CA -0.749 55.495 56.100 0.240 0.000 0.895 344 R CB 1.720 32.148 30.300 0.212 0.000 1.195 344 R HN 0.460 nan 8.270 nan 0.000 0.450 345 E N 4.782 125.084 120.200 0.170 0.000 2.290 345 E HA 0.187 4.536 4.350 -0.000 0.000 0.277 345 E C -2.033 174.613 176.600 0.077 0.000 1.035 345 E CA -1.843 54.634 56.400 0.128 0.000 0.873 345 E CB 0.879 30.637 29.700 0.097 0.000 1.029 345 E HN 0.228 nan 8.360 nan 0.000 0.419 346 P HA 0.046 nan 4.420 nan 0.000 0.275 346 P C -1.373 175.900 177.300 -0.044 0.000 1.228 346 P CA -0.141 62.981 63.100 0.037 0.000 0.786 346 P CB 0.879 32.542 31.700 -0.061 0.000 0.927 347 Q N 0.722 120.478 119.800 -0.075 0.000 2.316 347 Q HA 0.515 4.854 4.340 -0.000 0.000 0.264 347 Q C -0.731 175.022 176.000 -0.412 0.000 0.987 347 Q CA -0.945 54.700 55.803 -0.262 0.000 0.852 347 Q CB 1.998 30.584 28.738 -0.254 0.000 1.287 347 Q HN 0.181 nan 8.270 nan 0.000 0.448 348 V N 3.326 122.935 119.914 -0.509 0.000 2.398 348 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 348 V C -1.212 174.548 176.094 -0.557 0.000 1.026 348 V CA -0.657 61.388 62.300 -0.424 0.000 0.868 348 V CB 0.358 32.006 31.823 -0.292 0.000 0.982 348 V HN 0.629 nan 8.190 nan 0.000 0.443 349 Y N 2.059 122.339 120.300 -0.034 0.000 2.338 349 Y HA 0.508 5.057 4.550 -0.000 0.000 0.333 349 Y C 0.662 176.582 175.900 0.035 0.000 0.968 349 Y CA -1.027 57.073 58.100 0.001 0.000 1.123 349 Y CB 2.013 40.478 38.460 0.007 0.000 1.165 349 Y HN 0.688 nan 8.280 nan 0.000 0.452 350 T N 2.494 117.173 114.554 0.208 0.000 2.806 350 T HA 0.742 5.091 4.350 -0.000 0.000 0.290 350 T C -0.600 174.232 174.700 0.220 0.000 0.966 350 T CA -0.678 61.551 62.100 0.216 0.000 1.060 350 T CB 0.438 69.432 68.868 0.209 0.000 0.927 350 T HN 0.502 nan 8.240 nan 0.000 0.485 351 L N 5.204 126.553 121.223 0.209 0.000 2.325 351 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 351 L C -2.147 174.768 176.870 0.074 0.000 1.004 351 L CA -2.572 52.356 54.840 0.146 0.000 0.823 351 L CB 2.083 44.232 42.059 0.149 0.000 1.236 351 L HN 0.482 nan 8.230 nan 0.000 0.415 352 P HA 0.260 nan 4.420 nan 0.000 0.274 352 P C -2.640 174.576 177.300 -0.140 0.000 1.246 352 P CA -1.470 61.615 63.100 -0.025 0.000 0.795 352 P CB -0.233 31.585 31.700 0.197 0.000 1.006 353 P HA 0.049 nan 4.420 nan 0.000 0.269 353 P C 0.197 177.434 177.300 -0.105 0.000 1.215 353 P CA 0.068 63.007 63.100 -0.269 0.000 0.780 353 P CB 0.185 31.634 31.700 -0.420 0.000 0.898 354 S N 1.516 117.169 115.700 -0.078 0.000 2.564 354 S HA 0.077 4.547 4.470 -0.000 0.000 0.278 354 S C 1.415 176.005 174.600 -0.017 0.000 1.333 354 S CA -0.371 57.811 58.200 -0.031 0.000 1.048 354 S CB 0.303 63.483 63.200 -0.033 0.000 0.900 354 S HN 0.329 nan 8.310 nan 0.000 0.505 355 R N 2.314 122.822 120.500 0.013 0.000 2.159 355 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 355 R C 1.222 177.532 176.300 0.016 0.000 1.131 355 R CA 2.450 58.567 56.100 0.029 0.000 0.982 355 R CB -0.670 29.653 30.300 0.038 0.000 0.868 355 R HN 0.867 nan 8.270 nan 0.000 0.453 356 D N -0.880 119.521 120.400 0.001 0.000 2.347 356 D HA -0.124 4.516 4.640 -0.000 0.000 0.213 356 D C 1.271 177.564 176.300 -0.013 0.000 0.985 356 D CA 0.487 54.485 54.000 -0.003 0.000 0.879 356 D CB -0.417 40.379 40.800 -0.006 0.000 0.919 356 D HN 0.557 nan 8.370 nan 0.000 0.526 357 E N -0.192 119.991 120.200 -0.027 0.000 2.482 357 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 357 E C 1.017 177.595 176.600 -0.037 0.000 1.047 357 E CA -0.071 56.302 56.400 -0.045 0.000 0.869 357 E CB -0.035 29.618 29.700 -0.078 0.000 0.836 357 E HN 0.071 nan 8.360 nan 0.000 0.520 358 L N 0.977 122.194 121.223 -0.011 0.000 2.650 358 L HA -0.003 4.337 4.340 -0.000 0.000 0.235 358 L C 1.893 178.775 176.870 0.020 0.000 1.149 358 L CA 1.231 56.081 54.840 0.017 0.000 0.887 358 L CB -0.101 41.992 42.059 0.056 0.000 1.021 358 L HN 0.222 nan 8.230 nan 0.000 0.441 359 T N -5.400 109.157 114.554 0.005 0.000 3.040 359 T HA 0.145 4.495 4.350 -0.000 0.000 0.250 359 T C 0.985 175.685 174.700 0.000 0.000 1.058 359 T CA -0.267 61.837 62.100 0.007 0.000 0.988 359 T CB 0.320 69.191 68.868 0.004 0.000 0.993 359 T HN -0.115 nan 8.240 nan 0.000 0.519 360 K N 3.222 123.616 120.400 -0.009 0.000 2.107 360 K HA 0.317 4.637 4.320 -0.000 0.000 0.251 360 K C 1.220 177.814 176.600 -0.009 0.000 1.012 360 K CA -0.527 55.751 56.287 -0.016 0.000 0.920 360 K CB 0.436 32.917 32.500 -0.032 0.000 1.033 360 K HN 0.299 nan 8.250 nan 0.000 0.478 361 N N 1.573 120.268 118.700 -0.009 0.000 2.313 361 N HA -0.053 4.687 4.740 -0.000 0.000 0.207 361 N C -0.781 174.725 175.510 -0.007 0.000 1.141 361 N CA 0.097 53.148 53.050 0.001 0.000 0.830 361 N CB 0.485 38.974 38.487 0.004 0.000 1.008 361 N HN 0.404 nan 8.380 nan 0.000 0.481 362 Q N 0.966 120.749 119.800 -0.029 0.000 2.284 362 Q HA 0.339 4.679 4.340 -0.000 0.000 0.269 362 Q C -1.026 174.915 176.000 -0.099 0.000 1.026 362 Q CA -0.863 54.907 55.803 -0.056 0.000 0.831 362 Q CB 3.118 31.821 28.738 -0.059 0.000 1.322 362 Q HN 0.141 nan 8.270 nan 0.000 0.419 363 V N -1.351 118.469 119.914 -0.156 0.000 3.103 363 V HA 0.764 4.883 4.120 -0.000 0.000 0.318 363 V C -0.237 175.660 176.094 -0.328 0.000 1.114 363 V CA -0.727 61.425 62.300 -0.246 0.000 1.020 363 V CB 2.058 33.673 31.823 -0.346 0.000 1.085 363 V HN 0.661 nan 8.190 nan 0.000 0.446 364 S N 2.510 118.003 115.700 -0.344 0.000 2.437 364 S HA 0.711 5.181 4.470 -0.000 0.000 0.305 364 S C -0.521 173.804 174.600 -0.457 0.000 1.109 364 S CA -0.510 57.480 58.200 -0.350 0.000 1.099 364 S CB 0.751 63.814 63.200 -0.228 0.000 1.004 364 S HN 0.630 nan 8.310 nan 0.000 0.475 365 L N 3.504 124.402 121.223 -0.541 0.000 2.305 365 L HA 0.535 4.874 4.340 -0.000 0.000 0.284 365 L C 0.462 177.137 176.870 -0.325 0.000 1.013 365 L CA -0.522 53.993 54.840 -0.541 0.000 0.819 365 L CB 1.623 43.219 42.059 -0.772 0.000 1.227 365 L HN 0.639 nan 8.230 nan 0.000 0.417 366 T N 0.619 115.156 114.554 -0.027 0.000 2.855 366 T HA 0.394 4.743 4.350 -0.000 0.000 0.281 366 T C -0.699 174.250 174.700 0.415 0.000 1.007 366 T CA -0.562 61.655 62.100 0.195 0.000 1.009 366 T CB 1.720 70.702 68.868 0.189 0.000 0.983 366 T HN 0.647 nan 8.240 nan 0.000 0.455 367 c N 6.398 125.318 118.600 0.533 0.000 2.293 367 c HA 0.713 5.283 4.570 -0.000 0.000 0.323 367 c C -0.357 173.835 174.090 0.169 0.000 1.240 367 c CA -0.960 55.570 56.329 0.335 0.000 1.497 367 c CB -0.935 41.685 42.510 0.185 0.000 2.171 367 c HN 0.973 nan 8.230 nan 0.000 0.465 368 L N 7.739 129.001 121.223 0.064 0.000 2.265 368 L HA 0.668 5.007 4.340 -0.000 0.000 0.288 368 L C -0.573 176.252 176.870 -0.074 0.000 1.058 368 L CA 0.367 55.090 54.840 -0.195 0.000 0.809 368 L CB 1.254 43.237 42.059 -0.126 0.000 1.179 368 L HN 0.517 nan 8.230 nan 0.000 0.429 369 V N 6.327 126.212 119.914 -0.050 0.000 2.349 369 V HA 0.492 4.611 4.120 -0.000 0.000 0.284 369 V C -0.131 176.119 176.094 0.259 0.000 1.014 369 V CA -0.657 61.687 62.300 0.073 0.000 0.826 369 V CB 0.861 32.718 31.823 0.056 0.000 1.009 369 V HN 0.881 nan 8.190 nan 0.000 0.431 370 K N 2.135 122.650 120.400 0.192 0.000 2.378 370 K HA 0.871 5.190 4.320 -0.000 0.000 0.244 370 K C 0.663 177.337 176.600 0.124 0.000 1.039 370 K CA -0.367 56.028 56.287 0.180 0.000 0.863 370 K CB 1.887 34.458 32.500 0.118 0.000 1.326 370 K HN 0.845 nan 8.250 nan 0.000 0.460 371 G N 0.622 109.432 108.800 0.017 0.000 2.198 371 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 371 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 371 G C -0.381 174.564 174.900 0.075 0.000 1.025 371 G CA 0.784 45.896 45.100 0.020 0.000 0.769 371 G HN 0.631 nan 8.290 nan 0.000 0.507 372 F N -1.699 118.310 119.950 0.098 0.000 2.483 372 F HA 0.886 5.413 4.527 -0.000 0.000 0.329 372 F C -0.351 175.624 175.800 0.292 0.000 1.064 372 F CA -2.443 55.583 58.000 0.043 0.000 0.986 372 F CB 1.409 40.241 39.000 -0.279 0.000 1.218 372 F HN 0.166 nan 8.300 nan 0.000 0.484 373 Y N 2.851 123.438 120.300 0.478 0.000 2.424 373 Y HA 0.420 4.969 4.550 -0.000 0.000 0.323 373 Y C -2.936 173.269 175.900 0.508 0.000 1.174 373 Y CA -2.587 55.822 58.100 0.516 0.000 1.060 373 Y CB 2.128 40.782 38.460 0.324 0.000 1.314 373 Y HN 0.535 nan 8.280 nan 0.000 0.439 374 P HA 0.103 nan 4.420 nan 0.000 0.286 374 P C 0.344 177.703 177.300 0.098 0.000 1.293 374 P CA 0.333 63.334 63.100 -0.165 0.000 0.770 374 P CB 0.947 32.603 31.700 -0.073 0.000 1.206 375 S N -2.525 112.947 115.700 -0.379 0.000 2.515 375 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 375 S C 0.548 175.098 174.600 -0.084 0.000 0.987 375 S CA 0.211 58.195 58.200 -0.360 0.000 0.936 375 S CB -0.920 61.562 63.200 -1.197 0.000 0.766 375 S HN 0.332 nan 8.310 nan 0.000 0.528 376 D N 1.773 122.148 120.400 -0.041 0.000 2.434 376 D HA 0.349 4.989 4.640 -0.000 0.000 0.252 376 D C -0.319 175.966 176.300 -0.025 0.000 1.185 376 D CA 0.689 54.671 54.000 -0.031 0.000 0.886 376 D CB 0.634 41.442 40.800 0.013 0.000 1.148 376 D HN 0.430 nan 8.370 nan 0.000 0.483 377 I N 0.289 120.798 120.570 -0.102 0.000 2.947 377 I HA 0.486 4.656 4.170 -0.000 0.000 0.301 377 I C -1.884 174.155 176.117 -0.131 0.000 1.453 377 I CA -0.600 60.610 61.300 -0.150 0.000 0.984 377 I CB 1.888 39.607 38.000 -0.468 0.000 1.333 377 I HN 0.366 nan 8.210 nan 0.000 0.475 378 A N 5.264 128.016 122.820 -0.113 0.000 2.393 378 A HA 0.862 5.182 4.320 -0.000 0.000 0.306 378 A C -1.855 175.676 177.584 -0.087 0.000 1.050 378 A CA -0.462 51.531 52.037 -0.072 0.000 0.724 378 A CB 1.865 20.838 19.000 -0.044 0.000 1.248 378 A HN 0.435 nan 8.150 nan 0.000 0.424 379 V N 2.222 122.098 119.914 -0.063 0.000 2.733 379 V HA 0.653 4.773 4.120 -0.000 0.000 0.306 379 V C -0.647 175.377 176.094 -0.118 0.000 1.084 379 V CA -0.510 61.712 62.300 -0.129 0.000 0.905 379 V CB 1.734 33.477 31.823 -0.133 0.000 1.010 379 V HN 1.114 nan 8.190 nan 0.000 0.424 380 E N 2.533 122.582 120.200 -0.253 0.000 2.390 380 E HA 0.596 4.946 4.350 -0.000 0.000 0.277 380 E C -1.953 174.351 176.600 -0.493 0.000 0.939 380 E CA -1.018 55.180 56.400 -0.336 0.000 0.769 380 E CB 1.930 31.636 29.700 0.010 0.000 1.251 380 E HN 0.422 nan 8.360 nan 0.000 0.450 381 W N 1.024 121.936 121.300 -0.647 0.000 2.497 381 W HA 0.469 5.128 4.660 -0.001 0.000 0.359 381 W C 0.086 176.586 176.519 -0.032 0.000 1.131 381 W CA 0.125 57.299 57.345 -0.285 0.000 1.280 381 W CB 1.379 30.659 29.460 -0.301 0.000 1.319 381 W HN 0.687 nan 8.180 nan 0.000 0.626 382 E N -0.169 120.244 120.200 0.356 0.000 2.403 382 E HA 0.480 4.830 4.350 -0.000 0.000 0.280 382 E C -1.836 174.893 176.600 0.216 0.000 1.101 382 E CA -0.892 55.663 56.400 0.258 0.000 0.856 382 E CB 1.473 31.260 29.700 0.145 0.000 1.303 382 E HN 0.223 nan 8.360 nan 0.000 0.441 383 S N 0.912 116.668 115.700 0.094 0.000 2.537 383 S HA 0.387 4.857 4.470 -0.000 0.000 0.270 383 S C -0.932 173.639 174.600 -0.048 0.000 1.142 383 S CA -0.233 57.919 58.200 -0.079 0.000 0.870 383 S CB 0.779 63.767 63.200 -0.353 0.000 1.112 383 S HN 0.650 nan 8.310 nan 0.000 0.466 384 N N 2.413 121.071 118.700 -0.070 0.000 2.686 384 N HA -0.220 4.519 4.740 -0.000 0.000 0.261 384 N C 1.075 176.580 175.510 -0.008 0.000 1.001 384 N CA 1.543 54.569 53.050 -0.040 0.000 0.764 384 N CB -1.606 36.853 38.487 -0.047 0.000 0.898 384 N HN 1.511 nan 8.380 nan 0.000 0.544 385 G N -0.147 108.655 108.800 0.003 0.000 3.718 385 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.224 385 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.224 385 G C 0.088 175.005 174.900 0.028 0.000 1.328 385 G CA 0.915 46.023 45.100 0.013 0.000 0.974 385 G HN 0.588 nan 8.290 nan 0.000 0.579 386 Q N 2.577 122.395 119.800 0.030 0.000 2.361 386 Q HA 0.356 4.696 4.340 -0.000 0.000 0.276 386 Q C -2.219 173.829 176.000 0.080 0.000 1.022 386 Q CA -0.854 54.977 55.803 0.048 0.000 0.898 386 Q CB 0.873 29.637 28.738 0.043 0.000 1.246 386 Q HN 0.438 nan 8.270 nan 0.000 0.410 387 P HA 0.101 nan 4.420 nan 0.000 0.284 387 P C -0.548 176.869 177.300 0.196 0.000 1.253 387 P CA -0.199 62.994 63.100 0.155 0.000 0.800 387 P CB 1.114 32.903 31.700 0.148 0.000 0.961 388 E N 2.239 122.608 120.200 0.281 0.000 2.371 388 E HA 0.082 4.432 4.350 -0.000 0.000 0.257 388 E C 0.502 177.310 176.600 0.347 0.000 1.134 388 E CA 0.022 56.610 56.400 0.312 0.000 0.919 388 E CB 0.719 30.653 29.700 0.391 0.000 1.025 388 E HN 0.469 nan 8.360 nan 0.000 0.438 389 N N 0.295 119.129 118.700 0.224 0.000 2.557 389 N HA -0.073 4.667 4.740 -0.000 0.000 0.217 389 N C 0.342 175.828 175.510 -0.041 0.000 1.062 389 N CA -0.153 52.947 53.050 0.084 0.000 0.863 389 N CB -0.158 38.346 38.487 0.027 0.000 1.390 389 N HN 0.174 nan 8.380 nan 0.000 0.445 390 N N 0.864 119.576 118.700 0.020 0.000 2.971 390 N HA 0.027 4.767 4.740 -0.000 0.000 0.294 390 N C -1.486 174.019 175.510 -0.008 0.000 1.210 390 N CA -0.330 52.696 53.050 -0.039 0.000 1.157 390 N CB -0.583 37.886 38.487 -0.030 0.000 1.450 390 N HN 0.349 nan 8.380 nan 0.000 0.527 391 Y N -0.590 119.672 120.300 -0.063 0.000 2.562 391 Y HA 0.686 5.236 4.550 -0.000 0.000 0.345 391 Y C -1.317 174.577 175.900 -0.011 0.000 1.045 391 Y CA -1.261 56.776 58.100 -0.103 0.000 1.028 391 Y CB 1.174 39.563 38.460 -0.118 0.000 1.297 391 Y HN -0.191 nan 8.280 nan 0.000 0.463 392 K N 2.062 122.607 120.400 0.240 0.000 2.422 392 K HA 0.612 4.932 4.320 -0.000 0.000 0.251 392 K C -1.425 175.344 176.600 0.281 0.000 0.933 392 K CA -0.773 55.618 56.287 0.173 0.000 0.798 392 K CB 2.408 34.939 32.500 0.052 0.000 1.238 392 K HN 0.929 nan 8.250 nan 0.000 0.428 393 T N 1.177 115.877 114.554 0.244 0.000 2.824 393 T HA 0.273 4.623 4.350 -0.000 0.000 0.282 393 T C 0.192 174.977 174.700 0.141 0.000 0.993 393 T CA -0.636 61.600 62.100 0.227 0.000 0.967 393 T CB 1.461 70.469 68.868 0.234 0.000 0.960 393 T HN 0.675 nan 8.240 nan 0.000 0.441 394 T N 1.926 116.565 114.554 0.141 0.000 2.788 394 T HA 0.440 4.790 4.350 -0.000 0.000 0.287 394 T C -2.523 172.213 174.700 0.059 0.000 1.007 394 T CA -1.459 60.696 62.100 0.092 0.000 1.005 394 T CB 0.041 68.972 68.868 0.106 0.000 1.012 394 T HN 0.175 nan 8.240 nan 0.000 0.530 395 P HA 0.356 nan 4.420 nan 0.000 0.274 395 P C -2.543 174.751 177.300 -0.009 0.000 1.237 395 P CA -1.416 61.690 63.100 0.011 0.000 0.793 395 P CB -0.378 31.328 31.700 0.010 0.000 0.977 396 P HA 0.080 nan 4.420 nan 0.000 0.271 396 P C -0.940 176.365 177.300 0.008 0.000 1.216 396 P CA 0.311 63.436 63.100 0.042 0.000 0.771 396 P CB 0.407 32.106 31.700 -0.001 0.000 0.864 397 V N 4.531 124.358 119.914 -0.144 0.000 2.495 397 V HA 0.202 4.322 4.120 -0.000 0.000 0.298 397 V C 0.066 176.222 176.094 0.103 0.000 1.031 397 V CA -0.907 61.312 62.300 -0.135 0.000 0.871 397 V CB 1.670 33.132 31.823 -0.602 0.000 0.988 397 V HN 0.379 nan 8.190 nan 0.000 0.432 398 L N 4.900 126.201 121.223 0.130 0.000 2.456 398 L HA 0.289 4.629 4.340 -0.000 0.000 0.277 398 L C 0.356 177.208 176.870 -0.030 0.000 1.124 398 L CA 0.809 55.534 54.840 -0.191 0.000 0.880 398 L CB -0.064 41.907 42.059 -0.147 0.000 1.192 398 L HN 0.697 nan 8.230 nan 0.000 0.463 399 D N 1.649 122.013 120.400 -0.061 0.000 2.398 399 D HA 0.085 4.725 4.640 -0.000 0.000 0.264 399 D C 1.035 177.309 176.300 -0.042 0.000 1.263 399 D CA 0.671 54.698 54.000 0.044 0.000 1.037 399 D CB 1.617 42.427 40.800 0.017 0.000 1.101 399 D HN 0.679 nan 8.370 nan 0.000 0.551 400 S N -0.295 115.381 115.700 -0.041 0.000 2.395 400 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 400 S C 1.127 175.697 174.600 -0.051 0.000 1.027 400 S CA 1.058 59.233 58.200 -0.041 0.000 0.965 400 S CB -0.143 63.035 63.200 -0.037 0.000 0.812 400 S HN 0.579 nan 8.310 nan 0.000 0.482 401 D N 0.745 121.110 120.400 -0.058 0.000 2.336 401 D HA 0.202 4.841 4.640 -0.000 0.000 0.229 401 D C 1.396 177.659 176.300 -0.061 0.000 1.061 401 D CA 0.777 54.746 54.000 -0.051 0.000 0.875 401 D CB -0.474 40.300 40.800 -0.043 0.000 0.904 401 D HN 0.678 nan 8.370 nan 0.000 0.525 402 G N -0.028 108.717 108.800 -0.091 0.000 2.213 402 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.236 402 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.236 402 G C 0.456 175.279 174.900 -0.129 0.000 0.991 402 G CA 0.381 45.421 45.100 -0.101 0.000 0.629 402 G HN 0.782 nan 8.290 nan 0.000 0.517 403 S N -0.278 115.340 115.700 -0.136 0.000 2.713 403 S HA 0.859 5.329 4.470 -0.000 0.000 0.277 403 S C -0.131 174.212 174.600 -0.429 0.000 1.168 403 S CA -0.728 57.394 58.200 -0.130 0.000 0.994 403 S CB 1.588 64.769 63.200 -0.031 0.000 1.054 403 S HN 0.408 nan 8.310 nan 0.000 0.555 404 F N 0.275 119.988 119.950 -0.395 0.000 2.541 404 F HA 0.788 5.315 4.527 -0.000 0.000 0.331 404 F C -0.100 175.171 175.800 -0.882 0.000 1.057 404 F CA -1.000 56.627 58.000 -0.622 0.000 0.975 404 F CB 1.633 40.155 39.000 -0.798 0.000 1.246 404 F HN 0.783 nan 8.300 nan 0.000 0.484 405 F N 0.847 120.562 119.950 -0.392 0.000 2.686 405 F HA 0.858 5.385 4.527 -0.000 0.000 0.311 405 F C -2.179 173.695 175.800 0.123 0.000 1.128 405 F CA -1.464 56.442 58.000 -0.158 0.000 0.946 405 F CB 1.466 40.416 39.000 -0.083 0.000 1.336 405 F HN 0.414 nan 8.300 nan 0.000 0.457 406 L N -0.318 120.932 121.223 0.045 0.000 2.838 406 L HA 0.711 5.050 4.340 -0.000 0.000 0.266 406 L C -2.295 174.636 176.870 0.102 0.000 1.040 406 L CA -1.609 53.225 54.840 -0.010 0.000 0.906 406 L CB 1.180 43.303 42.059 0.105 0.000 1.501 406 L HN 0.804 nan 8.230 nan 0.000 0.407 407 Y N -0.741 119.653 120.300 0.157 0.000 2.499 407 Y HA 0.779 5.329 4.550 -0.000 0.000 0.347 407 Y C -0.074 175.935 175.900 0.181 0.000 0.987 407 Y CA -0.499 57.719 58.100 0.197 0.000 1.044 407 Y CB 2.563 41.139 38.460 0.194 0.000 1.245 407 Y HN 0.783 nan 8.280 nan 0.000 0.461 408 S N 2.982 118.918 115.700 0.394 0.000 2.605 408 S HA 0.429 4.899 4.470 -0.000 0.000 0.308 408 S C -1.378 173.482 174.600 0.432 0.000 1.113 408 S CA -0.825 57.626 58.200 0.419 0.000 1.049 408 S CB 0.577 64.041 63.200 0.440 0.000 1.001 408 S HN 0.625 nan 8.310 nan 0.000 0.480 409 K N 4.598 125.139 120.400 0.236 0.000 2.265 409 K HA 0.559 4.879 4.320 -0.000 0.000 0.267 409 K C -1.239 175.229 176.600 -0.220 0.000 0.994 409 K CA -0.806 55.480 56.287 -0.002 0.000 0.860 409 K CB 0.973 33.470 32.500 -0.005 0.000 1.099 409 K HN 0.553 nan 8.250 nan 0.000 0.448 410 L N 3.113 123.941 121.223 -0.659 0.000 2.325 410 L HA 0.511 4.851 4.340 -0.000 0.000 0.278 410 L C -1.062 175.488 176.870 -0.533 0.000 1.023 410 L CA 0.245 54.621 54.840 -0.774 0.000 0.811 410 L CB 2.129 43.237 42.059 -1.585 0.000 1.249 410 L HN 0.596 nan 8.230 nan 0.000 0.431 411 T N 4.886 119.237 114.554 -0.339 0.000 2.792 411 T HA 0.660 5.010 4.350 -0.000 0.000 0.280 411 T C -0.772 173.784 174.700 -0.239 0.000 0.990 411 T CA -0.325 61.612 62.100 -0.272 0.000 0.960 411 T CB 1.202 69.971 68.868 -0.165 0.000 0.939 411 T HN 0.684 nan 8.240 nan 0.000 0.439 412 V N 0.323 120.075 119.914 -0.270 0.000 2.876 412 V HA 0.606 4.726 4.120 -0.000 0.000 0.312 412 V C -0.609 175.445 176.094 -0.068 0.000 1.085 412 V CA -1.198 61.005 62.300 -0.162 0.000 0.945 412 V CB 2.051 33.690 31.823 -0.308 0.000 1.017 412 V HN 0.714 nan 8.190 nan 0.000 0.428 413 D N 3.040 123.453 120.400 0.022 0.000 2.458 413 D HA 0.018 4.658 4.640 -0.000 0.000 0.243 413 D C 1.019 177.369 176.300 0.084 0.000 1.146 413 D CA 0.478 54.504 54.000 0.042 0.000 0.877 413 D CB 1.749 42.586 40.800 0.062 0.000 1.176 413 D HN 0.877 nan 8.370 nan 0.000 0.461 414 K N 1.943 122.382 120.400 0.065 0.000 2.144 414 K HA -0.273 4.047 4.320 -0.000 0.000 0.209 414 K C 1.800 178.502 176.600 0.170 0.000 1.047 414 K CA 2.013 58.370 56.287 0.117 0.000 0.927 414 K CB 0.013 32.558 32.500 0.075 0.000 0.716 414 K HN 0.422 nan 8.250 nan 0.000 0.454 415 S N 0.362 116.135 115.700 0.122 0.000 2.382 415 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 415 S C 1.943 176.626 174.600 0.139 0.000 1.027 415 S CA 0.913 59.178 58.200 0.109 0.000 0.991 415 S CB -0.359 62.886 63.200 0.076 0.000 0.823 415 S HN 0.410 nan 8.310 nan 0.000 0.469 416 R N -0.335 120.277 120.500 0.186 0.000 2.115 416 R HA 0.006 4.346 4.340 -0.000 0.000 0.230 416 R C 2.210 178.714 176.300 0.339 0.000 1.111 416 R CA 1.352 57.600 56.100 0.247 0.000 0.976 416 R CB -0.346 30.152 30.300 0.329 0.000 0.870 416 R HN 0.695 nan 8.270 nan 0.000 0.445 417 W N 1.851 123.236 121.300 0.142 0.000 2.408 417 W HA -0.145 4.514 4.660 -0.001 0.000 0.311 417 W C 1.494 178.074 176.519 0.101 0.000 1.190 417 W CA 0.916 58.342 57.345 0.135 0.000 1.321 417 W CB 0.009 29.482 29.460 0.023 0.000 1.143 417 W HN 0.056 nan 8.180 nan 0.000 0.501 418 Q N 0.756 120.608 119.800 0.086 0.000 2.152 418 Q HA -0.272 4.068 4.340 -0.000 0.000 0.206 418 Q C 1.998 177.938 176.000 -0.099 0.000 0.985 418 Q CA 1.852 57.630 55.803 -0.042 0.000 0.863 418 Q CB -0.786 27.988 28.738 0.060 0.000 0.904 418 Q HN 0.583 nan 8.270 nan 0.000 0.422 419 Q N -1.068 118.708 119.800 -0.038 0.000 2.364 419 Q HA -0.017 4.323 4.340 -0.000 0.000 0.207 419 Q C 0.693 176.639 176.000 -0.090 0.000 0.970 419 Q CA 0.738 56.517 55.803 -0.039 0.000 0.888 419 Q CB 0.170 28.913 28.738 0.007 0.000 0.951 419 Q HN 0.597 nan 8.270 nan 0.000 0.469 420 G N 1.016 109.716 108.800 -0.167 0.000 2.140 420 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.211 420 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.211 420 G C -0.701 174.126 174.900 -0.122 0.000 1.013 420 G CA -0.140 44.836 45.100 -0.206 0.000 0.705 420 G HN 0.329 nan 8.290 nan 0.000 0.508 421 N N -0.528 118.145 118.700 -0.046 0.000 2.529 421 N HA 0.501 5.240 4.740 -0.000 0.000 0.278 421 N C 0.467 175.922 175.510 -0.092 0.000 1.146 421 N CA -0.395 52.600 53.050 -0.090 0.000 0.980 421 N CB 1.812 40.217 38.487 -0.137 0.000 1.124 421 N HN 0.131 nan 8.380 nan 0.000 0.458 422 V N 2.205 122.021 119.914 -0.164 0.000 2.732 422 V HA 0.374 4.494 4.120 -0.000 0.000 0.297 422 V C -0.355 175.604 176.094 -0.225 0.000 1.060 422 V CA -0.049 62.231 62.300 -0.032 0.000 1.038 422 V CB 0.115 31.933 31.823 -0.008 0.000 1.003 422 V HN 0.478 nan 8.190 nan 0.000 0.481 423 F N 0.717 120.820 119.950 0.255 0.000 2.588 423 F HA 0.658 5.185 4.527 -0.000 0.000 0.314 423 F C 0.317 176.290 175.800 0.288 0.000 1.069 423 F CA -0.422 57.770 58.000 0.320 0.000 0.931 423 F CB 2.340 41.598 39.000 0.429 0.000 1.260 423 F HN 0.351 nan 8.300 nan 0.000 0.465 424 S N 0.676 116.615 115.700 0.399 0.000 2.536 424 S HA 0.480 4.949 4.470 -0.000 0.000 0.287 424 S C -1.564 172.878 174.600 -0.264 0.000 1.101 424 S CA -0.627 57.622 58.200 0.082 0.000 0.950 424 S CB 1.903 65.123 63.200 0.034 0.000 1.056 424 S HN 0.757 nan 8.310 nan 0.000 0.481 425 c N 3.261 121.512 118.600 -0.582 0.000 2.281 425 c HA 0.771 5.341 4.570 -0.000 0.000 0.325 425 c C -0.034 173.722 174.090 -0.558 0.000 1.282 425 c CA -0.225 55.493 56.329 -1.018 0.000 1.640 425 c CB -0.483 41.394 42.510 -1.055 0.000 2.288 425 c HN 0.812 nan 8.230 nan 0.000 0.507 426 S N 4.049 119.461 115.700 -0.480 0.000 2.478 426 S HA 0.681 5.151 4.470 -0.000 0.000 0.312 426 S C -0.733 173.677 174.600 -0.317 0.000 1.094 426 S CA -0.495 57.502 58.200 -0.337 0.000 1.081 426 S CB 1.542 64.709 63.200 -0.056 0.000 1.007 426 S HN 0.672 nan 8.310 nan 0.000 0.475 427 V N 4.306 123.991 119.914 -0.382 0.000 2.495 427 V HA 0.519 4.639 4.120 -0.000 0.000 0.298 427 V C -0.421 175.578 176.094 -0.160 0.000 1.031 427 V CA -0.560 61.584 62.300 -0.261 0.000 0.871 427 V CB 1.650 33.307 31.823 -0.277 0.000 0.988 427 V HN 0.852 nan 8.190 nan 0.000 0.432 428 M N 4.909 124.484 119.600 -0.042 0.000 2.311 428 M HA 0.589 5.069 4.480 -0.000 0.000 0.325 428 M C -0.933 175.403 176.300 0.060 0.000 1.061 428 M CA -0.253 55.084 55.300 0.062 0.000 0.957 428 M CB 1.385 34.032 32.600 0.079 0.000 1.646 428 M HN 0.855 nan 8.290 nan 0.000 0.434 429 H N 2.147 121.207 119.070 -0.017 0.000 3.094 429 H HA 0.106 4.662 4.556 -0.000 0.000 0.346 429 H C -0.206 175.192 175.328 0.117 0.000 1.238 429 H CA -0.199 55.832 56.048 -0.028 0.000 1.209 429 H CB 1.607 31.308 29.762 -0.101 0.000 1.911 429 H HN 0.929 nan 8.280 nan 0.000 0.540 430 E N 2.379 122.331 120.200 -0.414 0.000 2.085 430 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 430 E C 1.340 178.070 176.600 0.216 0.000 0.994 430 E CA 1.301 57.706 56.400 0.009 0.000 0.801 430 E CB -0.112 29.509 29.700 -0.130 0.000 0.743 430 E HN 0.456 nan 8.360 nan 0.000 0.453 431 A N 1.138 124.095 122.820 0.228 0.000 2.248 431 A HA 0.118 4.438 4.320 -0.000 0.000 0.210 431 A C 1.078 178.816 177.584 0.257 0.000 1.174 431 A CA 0.222 52.444 52.037 0.309 0.000 0.750 431 A CB -0.436 18.813 19.000 0.414 0.000 0.780 431 A HN 0.198 nan 8.150 nan 0.000 0.478 432 L N 0.070 121.449 121.223 0.261 0.000 2.312 432 L HA 0.262 4.601 4.340 -0.000 0.000 0.281 432 L C 0.546 177.471 176.870 0.091 0.000 1.070 432 L CA -1.041 53.894 54.840 0.158 0.000 0.805 432 L CB 0.801 42.937 42.059 0.128 0.000 1.174 432 L HN 0.445 nan 8.230 nan 0.000 0.434 433 H N 3.849 122.926 119.070 0.012 0.000 3.094 433 H HA -0.110 4.446 4.556 -0.000 0.000 0.320 433 H C 0.882 176.191 175.328 -0.033 0.000 1.000 433 H CA 0.954 56.984 56.048 -0.029 0.000 1.413 433 H CB 0.231 29.986 29.762 -0.013 0.000 1.405 433 H HN 0.684 nan 8.280 nan 0.000 0.586 434 N N 3.024 121.242 118.700 -0.803 0.000 2.708 434 N HA -0.272 4.468 4.740 -0.000 0.000 0.251 434 N C -0.712 174.686 175.510 -0.186 0.000 1.123 434 N CA 1.374 54.073 53.050 -0.585 0.000 0.739 434 N CB -1.568 36.562 38.487 -0.595 0.000 1.113 434 N HN 0.871 nan 8.380 nan 0.000 0.561 435 H N -3.048 115.999 119.070 -0.038 0.000 2.731 435 H HA -0.251 4.305 4.556 -0.000 0.000 0.305 435 H C -0.585 174.820 175.328 0.129 0.000 1.132 435 H CA 1.805 57.875 56.048 0.037 0.000 1.148 435 H CB -2.136 27.639 29.762 0.021 0.000 1.379 435 H HN 0.643 nan 8.280 nan 0.000 0.398 436 Y N -1.102 119.214 120.300 0.026 0.000 2.393 436 Y HA 0.391 4.941 4.550 -0.000 0.000 0.320 436 Y C -0.962 174.926 175.900 -0.020 0.000 1.241 436 Y CA -0.027 58.072 58.100 -0.002 0.000 1.122 436 Y CB 1.437 39.889 38.460 -0.014 0.000 1.322 436 Y HN 0.180 nan 8.280 nan 0.000 0.441 437 T N 4.654 118.772 114.554 -0.726 0.000 2.887 437 T HA 0.604 4.954 4.350 -0.000 0.000 0.292 437 T C -1.898 172.286 174.700 -0.860 0.000 1.087 437 T CA -0.451 61.286 62.100 -0.605 0.000 1.009 437 T CB 2.029 70.724 68.868 -0.288 0.000 1.203 437 T HN 0.838 nan 8.240 nan 0.000 0.518 438 Q N 1.553 121.065 119.800 -0.480 0.000 2.379 438 Q HA 0.560 4.899 4.340 -0.000 0.000 0.278 438 Q C -1.903 173.971 176.000 -0.210 0.000 1.068 438 Q CA -0.882 54.704 55.803 -0.362 0.000 0.816 438 Q CB 1.539 30.149 28.738 -0.213 0.000 1.387 438 Q HN 0.354 nan 8.270 nan 0.000 0.413 439 K N 1.675 121.955 120.400 -0.200 0.000 2.541 439 K HA 0.463 4.783 4.320 -0.000 0.000 0.250 439 K C -1.479 175.083 176.600 -0.063 0.000 0.950 439 K CA -0.382 55.833 56.287 -0.120 0.000 0.805 439 K CB 2.274 34.691 32.500 -0.139 0.000 1.166 439 K HN 0.730 nan 8.250 nan 0.000 0.430 440 S N 2.108 117.820 115.700 0.021 0.000 2.616 440 S HA 0.603 5.073 4.470 -0.000 0.000 0.277 440 S C -0.726 173.984 174.600 0.183 0.000 1.234 440 S CA -0.682 57.581 58.200 0.105 0.000 1.028 440 S CB 1.110 64.364 63.200 0.089 0.000 0.988 440 S HN 0.452 nan 8.310 nan 0.000 0.522 441 L N 2.163 123.576 121.223 0.317 0.000 2.431 441 L HA 0.809 5.149 4.340 -0.000 0.000 0.266 441 L C -1.075 176.104 176.870 0.516 0.000 0.978 441 L CA 0.159 55.249 54.840 0.417 0.000 0.822 441 L CB 1.809 44.167 42.059 0.500 0.000 1.310 441 L HN 0.855 nan 8.230 nan 0.000 0.409 442 S N 3.458 119.395 115.700 0.394 0.000 2.608 442 S HA 0.405 4.875 4.470 -0.000 0.000 0.285 442 S C -1.390 173.045 174.600 -0.275 0.000 1.108 442 S CA -0.880 57.343 58.200 0.038 0.000 0.858 442 S CB 0.661 63.882 63.200 0.035 0.000 1.077 442 S HN 0.808 nan 8.310 nan 0.000 0.450 443 L N 2.776 123.475 121.223 -0.873 0.000 2.638 443 L HA 0.394 4.734 4.340 -0.000 0.000 0.273 443 L C 0.580 177.292 176.870 -0.264 0.000 1.147 443 L CA 0.857 55.334 54.840 -0.603 0.000 0.941 443 L CB 0.075 41.621 42.059 -0.855 0.000 1.251 443 L HN 0.886 nan 8.230 nan 0.000 0.479 444 S N 7.231 122.862 115.700 -0.115 0.000 2.498 444 S HA 0.249 4.719 4.470 -0.000 0.000 0.281 444 S C -1.910 172.651 174.600 -0.064 0.000 1.265 444 S CA -1.109 57.055 58.200 -0.059 0.000 1.071 444 S CB 0.014 63.209 63.200 -0.008 0.000 0.894 444 S HN 0.596 nan 8.310 nan 0.000 0.491 445 P HA 0.286 nan 4.420 nan 0.000 0.258 445 P C 0.055 177.337 177.300 -0.030 0.000 1.214 445 P CA 0.106 63.175 63.100 -0.052 0.000 0.872 445 P CB -0.183 31.489 31.700 -0.046 0.000 0.890 446 G N 0.000 108.785 108.800 -0.026 0.000 5.446 446 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 446 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 446 G CA 0.000 nan 45.100 nan 0.000 0.502 446 G HN 0.000 nan 8.290 nan 0.000 0.925