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 2a19_1_B DATA FIRST_RESID 256 DATA SEQUENCE AHTVDKRFGM DFKEIELIGS GGFGQVFKAK HRIDGKTYVI KRVKYNNEKA DATA SEQUENCE EREVKALAKL DHVNIVHYNG CWDGFDYDXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE RSKTKCLFIQ MEFCDKGTLE QWIEKRRGEK LDKVLALELF EQITKGVDYI DATA SEQUENCE HSKKLINRDL KPSNIFLVDT KQVKIGDFGL VTSLKNDGKR XRSKGTLRYM DATA SEQUENCE SPEQISSQDY GKEVDLYALG LILAELLHVC DTAFETSKFF TDLRDGIISD DATA SEQUENCE IFDKKEKTLL QKLLSKKPED RPNTSEILRT LTVWKK 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 256 A HA 0.000 nan 4.320 nan 0.000 0.244 256 A C 0.000 177.756 177.584 0.287 0.000 1.274 256 A CA 0.000 52.164 52.037 0.212 0.000 0.836 256 A CB 0.000 19.117 19.000 0.195 0.000 0.831 257 H N -0.220 119.021 119.070 0.285 0.000 3.838 257 H HA 0.179 4.736 4.556 0.001 0.000 0.255 257 H C -0.239 175.349 175.328 0.433 0.000 1.074 257 H CA 1.454 57.747 56.048 0.408 0.000 1.143 257 H CB 1.368 31.397 29.762 0.444 0.000 1.479 257 H HN 0.557 nan 8.280 nan 0.000 0.644 258 T N -0.573 114.132 114.554 0.252 0.000 2.903 258 T HA 0.387 4.737 4.350 0.001 0.000 0.299 258 T C 0.648 175.270 174.700 -0.131 0.000 1.093 258 T CA -0.496 61.635 62.100 0.051 0.000 1.002 258 T CB 2.229 71.208 68.868 0.185 0.000 1.127 258 T HN -0.040 nan 8.240 nan 0.000 0.488 259 V N -2.664 117.091 119.914 -0.265 0.000 3.398 259 V HA 0.351 4.472 4.120 0.001 0.000 0.298 259 V C 0.123 176.192 176.094 -0.042 0.000 1.496 259 V CA -0.355 61.831 62.300 -0.191 0.000 1.044 259 V CB -0.353 31.279 31.823 -0.318 0.000 0.880 259 V HN 0.915 nan 8.190 nan 0.000 0.443 260 D N 2.422 122.851 120.400 0.048 0.000 2.458 260 D HA 0.082 4.723 4.640 0.001 0.000 0.243 260 D C 1.480 177.810 176.300 0.050 0.000 1.146 260 D CA 0.664 54.724 54.000 0.100 0.000 0.877 260 D CB 1.593 42.451 40.800 0.097 0.000 1.176 260 D HN 0.576 nan 8.370 nan 0.000 0.461 261 K N 3.510 123.928 120.400 0.030 0.000 2.057 261 K HA -0.212 4.109 4.320 0.001 0.000 0.206 261 K C 1.932 178.496 176.600 -0.060 0.000 1.050 261 K CA 0.784 57.060 56.287 -0.019 0.000 0.935 261 K CB -0.119 32.367 32.500 -0.024 0.000 0.715 261 K HN 0.228 nan 8.250 nan 0.000 0.439 262 R N 0.541 120.986 120.500 -0.092 0.000 2.083 262 R HA -0.147 4.194 4.340 0.001 0.000 0.237 262 R C 2.048 178.220 176.300 -0.214 0.000 1.137 262 R CA 1.399 57.330 56.100 -0.282 0.000 0.951 262 R CB -0.800 29.181 30.300 -0.531 0.000 0.851 262 R HN 0.317 nan 8.270 nan 0.000 0.434 263 F N 0.435 120.253 119.950 -0.221 0.000 2.095 263 F HA 0.029 4.556 4.527 0.001 0.000 0.298 263 F C 2.066 177.881 175.800 0.025 0.000 1.104 263 F CA 1.831 59.802 58.000 -0.047 0.000 1.232 263 F CB -1.075 37.792 39.000 -0.223 0.000 0.987 263 F HN 0.203 nan 8.300 nan 0.000 0.475 264 G N -0.708 108.086 108.800 -0.009 0.000 2.430 264 G HA2 -0.164 3.797 3.960 0.001 0.000 0.216 264 G HA3 -0.164 3.797 3.960 0.001 0.000 0.216 264 G C 1.716 176.546 174.900 -0.115 0.000 1.146 264 G CA 0.485 45.509 45.100 -0.127 0.000 0.793 264 G HN 0.346 nan 8.290 nan 0.000 0.537 265 M N 0.311 119.838 119.600 -0.121 0.000 2.388 265 M HA 0.069 4.550 4.480 0.001 0.000 0.265 265 M C 1.346 177.496 176.300 -0.251 0.000 1.088 265 M CA 0.903 56.104 55.300 -0.165 0.000 1.134 265 M CB 0.148 32.652 32.600 -0.161 0.000 1.384 265 M HN 0.027 nan 8.290 nan 0.000 0.447 266 D N -0.650 119.566 120.400 -0.305 0.000 2.327 266 D HA 0.138 4.779 4.640 0.001 0.000 0.205 266 D C -0.390 175.372 176.300 -0.896 0.000 0.989 266 D CA 0.746 54.358 54.000 -0.646 0.000 0.873 266 D CB 0.386 40.732 40.800 -0.757 0.000 0.955 266 D HN 0.077 nan 8.370 nan 0.000 0.515 267 F N 0.328 120.156 119.950 -0.203 0.000 2.576 267 F HA 0.380 4.907 4.527 0.001 0.000 0.313 267 F C 0.260 175.948 175.800 -0.187 0.000 1.078 267 F CA -1.226 56.685 58.000 -0.148 0.000 0.921 267 F CB 1.900 40.861 39.000 -0.066 0.000 1.232 267 F HN -0.399 nan 8.300 nan 0.000 0.459 268 K N -0.322 120.119 120.400 0.068 0.000 2.400 268 K HA 0.673 4.993 4.320 0.001 0.000 0.246 268 K C -0.888 175.716 176.600 0.007 0.000 0.995 268 K CA -0.957 55.324 56.287 -0.009 0.000 0.840 268 K CB 1.854 34.336 32.500 -0.030 0.000 1.293 268 K HN 0.663 nan 8.250 nan 0.000 0.445 269 E N 0.493 120.678 120.200 -0.025 0.000 2.320 269 E HA -0.190 4.160 4.350 0.001 0.000 0.234 269 E C -0.812 175.773 176.600 -0.025 0.000 1.183 269 E CA 0.432 56.819 56.400 -0.020 0.000 0.713 269 E CB -1.535 28.159 29.700 -0.009 0.000 1.226 269 E HN 0.449 nan 8.360 nan 0.000 0.382 270 I N 1.410 121.939 120.570 -0.068 0.000 2.533 270 I HA 0.061 4.231 4.170 0.001 0.000 0.284 270 I C 0.753 176.884 176.117 0.024 0.000 1.109 270 I CA 0.823 62.078 61.300 -0.076 0.000 1.412 270 I CB 0.435 38.244 38.000 -0.318 0.000 1.396 270 I HN 0.093 nan 8.210 nan 0.000 0.543 271 E N 5.503 125.766 120.200 0.106 0.000 2.292 271 E HA 0.392 4.743 4.350 0.001 0.000 0.272 271 E C -1.247 175.442 176.600 0.148 0.000 0.881 271 E CA -1.100 55.351 56.400 0.085 0.000 0.754 271 E CB 2.702 32.408 29.700 0.010 0.000 1.201 271 E HN 0.326 nan 8.360 nan 0.000 0.425 272 L N 3.364 124.584 121.223 -0.005 0.000 2.418 272 L HA 0.122 4.463 4.340 0.001 0.000 0.274 272 L C 0.230 177.016 176.870 -0.140 0.000 1.135 272 L CA 0.640 55.360 54.840 -0.200 0.000 0.870 272 L CB 0.431 42.251 42.059 -0.399 0.000 1.154 272 L HN 0.723 nan 8.230 nan 0.000 0.462 273 I N 2.865 123.348 120.570 -0.145 0.000 3.526 273 I HA 0.446 4.617 4.170 0.001 0.000 0.294 273 I C 0.761 176.833 176.117 -0.075 0.000 1.229 273 I CA 0.390 61.650 61.300 -0.066 0.000 1.408 273 I CB 0.343 38.346 38.000 0.004 0.000 1.127 273 I HN 0.613 nan 8.210 nan 0.000 0.439 274 G N -1.307 107.413 108.800 -0.134 0.000 2.698 274 G HA2 0.578 4.539 3.960 0.001 0.000 0.293 274 G HA3 0.578 4.539 3.960 0.001 0.000 0.293 274 G C -1.612 173.208 174.900 -0.133 0.000 1.437 274 G CA 0.035 45.079 45.100 -0.093 0.000 0.852 274 G HN 0.063 nan 8.290 nan 0.000 0.499 275 S N -1.409 114.250 115.700 -0.067 0.000 2.752 275 S HA 0.939 5.410 4.470 0.001 0.000 0.284 275 S C 0.430 175.023 174.600 -0.012 0.000 1.189 275 S CA 0.873 59.042 58.200 -0.051 0.000 0.835 275 S CB 1.178 64.360 63.200 -0.029 0.000 1.192 275 S HN 2.693 nan 8.310 nan 0.000 0.506 276 G N 0.828 109.625 108.800 -0.005 0.000 2.214 276 G HA2 0.123 4.084 3.960 0.001 0.000 0.200 276 G HA3 0.123 4.084 3.960 0.001 0.000 0.200 276 G C 0.943 175.834 174.900 -0.015 0.000 1.126 276 G CA 0.426 45.524 45.100 -0.003 0.000 1.284 276 G HN 1.600 nan 8.290 nan 0.000 0.493 277 G N 0.035 108.835 108.800 -0.001 0.000 2.866 277 G HA2 0.173 4.133 3.960 0.001 0.000 0.207 277 G HA3 0.173 4.133 3.960 0.001 0.000 0.207 277 G C 1.300 176.119 174.900 -0.135 0.000 1.402 277 G CA 1.576 46.636 45.100 -0.067 0.000 0.830 277 G HN 0.586 nan 8.290 nan 0.000 0.644 278 F N 1.953 121.903 119.950 -0.000 0.000 2.804 278 F HA 0.432 4.960 4.527 0.001 0.000 0.303 278 F C 1.422 177.213 175.800 -0.014 0.000 1.154 278 F CA 0.655 58.654 58.000 -0.003 0.000 1.401 278 F CB 0.228 39.229 39.000 0.001 0.000 1.106 278 F HN 0.598 nan 8.300 nan 0.000 0.568 279 G N -0.548 108.314 108.800 0.102 0.000 2.357 279 G HA2 0.215 4.176 3.960 0.001 0.000 0.289 279 G HA3 0.215 4.176 3.960 0.001 0.000 0.289 279 G C -1.688 173.219 174.900 0.012 0.000 1.302 279 G CA -1.137 43.990 45.100 0.045 0.000 0.936 279 G HN -0.106 nan 8.290 nan 0.000 0.513 280 Q N -1.351 118.440 119.800 -0.016 0.000 2.257 280 Q HA 0.748 5.089 4.340 0.001 0.000 0.262 280 Q C -0.278 175.602 176.000 -0.200 0.000 0.997 280 Q CA -0.657 55.067 55.803 -0.132 0.000 0.873 280 Q CB 2.300 30.944 28.738 -0.157 0.000 1.312 280 Q HN 0.658 nan 8.270 nan 0.000 0.450 281 V N 2.735 122.440 119.914 -0.348 0.000 2.444 281 V HA 0.528 4.648 4.120 0.001 0.000 0.294 281 V C -1.074 174.806 176.094 -0.358 0.000 1.022 281 V CA -0.606 61.568 62.300 -0.209 0.000 0.850 281 V CB 0.654 32.432 31.823 -0.075 0.000 0.992 281 V HN 0.589 nan 8.190 nan 0.000 0.426 282 F N 2.773 122.781 119.950 0.096 0.000 2.523 282 F HA 0.611 5.139 4.527 0.001 0.000 0.329 282 F C 0.275 176.122 175.800 0.078 0.000 1.061 282 F CA -0.783 57.293 58.000 0.125 0.000 0.967 282 F CB 1.782 40.961 39.000 0.297 0.000 1.218 282 F HN 0.266 nan 8.300 nan 0.000 0.480 283 K N 1.715 122.250 120.400 0.224 0.000 2.307 283 K HA 0.833 5.153 4.320 0.001 0.000 0.263 283 K C -1.475 175.156 176.600 0.051 0.000 0.973 283 K CA -0.374 55.917 56.287 0.007 0.000 0.846 283 K CB 1.158 33.556 32.500 -0.170 0.000 1.100 283 K HN 0.805 nan 8.250 nan 0.000 0.438 284 A N 3.723 126.576 122.820 0.056 0.000 2.587 284 A HA 0.456 4.777 4.320 0.001 0.000 0.293 284 A C -1.672 176.072 177.584 0.267 0.000 1.087 284 A CA -0.878 51.225 52.037 0.111 0.000 0.692 284 A CB 1.542 20.564 19.000 0.037 0.000 1.291 284 A HN 0.681 nan 8.150 nan 0.000 0.407 285 K N 0.996 121.577 120.400 0.302 0.000 2.265 285 K HA 0.396 4.717 4.320 0.001 0.000 0.267 285 K C -0.799 176.058 176.600 0.428 0.000 0.994 285 K CA -0.451 56.027 56.287 0.319 0.000 0.860 285 K CB 0.585 33.163 32.500 0.129 0.000 1.099 285 K HN 0.913 nan 8.250 nan 0.000 0.448 286 H N 3.158 122.453 119.070 0.374 0.000 2.886 286 H HA 0.052 4.609 4.556 0.001 0.000 0.329 286 H C 0.861 176.146 175.328 -0.072 0.000 1.044 286 H CA 0.651 56.692 56.048 -0.010 0.000 1.456 286 H CB 0.806 30.642 29.762 0.124 0.000 1.464 286 H HN 0.628 nan 8.280 nan 0.000 0.573 287 R N 3.659 123.824 120.500 -0.558 0.000 2.148 287 R HA -0.053 4.287 4.340 0.001 0.000 0.227 287 R C 1.275 177.470 176.300 -0.175 0.000 1.103 287 R CA 1.585 57.498 56.100 -0.311 0.000 0.983 287 R CB 0.156 30.240 30.300 -0.359 0.000 0.874 287 R HN 0.673 nan 8.270 nan 0.000 0.451 288 I N 0.258 120.744 120.570 -0.139 0.000 2.729 288 I HA -0.116 4.054 4.170 0.001 0.000 0.256 288 I C 1.502 177.710 176.117 0.152 0.000 1.115 288 I CA 0.704 62.028 61.300 0.040 0.000 1.446 288 I CB -0.132 37.900 38.000 0.054 0.000 1.176 288 I HN 0.080 nan 8.210 nan 0.000 0.446 289 D N 0.741 121.344 120.400 0.337 0.000 2.339 289 D HA 0.056 4.697 4.640 0.001 0.000 0.217 289 D C 1.603 177.990 176.300 0.146 0.000 1.050 289 D CA 0.685 54.786 54.000 0.169 0.000 0.856 289 D CB 0.065 40.913 40.800 0.079 0.000 0.922 289 D HN 0.342 nan 8.370 nan 0.000 0.518 290 G N 0.256 109.158 108.800 0.171 0.000 2.175 290 G HA2 -0.370 3.591 3.960 0.001 0.000 0.265 290 G HA3 -0.370 3.591 3.960 0.001 0.000 0.265 290 G C 0.309 175.263 174.900 0.090 0.000 0.979 290 G CA 0.675 45.839 45.100 0.106 0.000 0.663 290 G HN 0.677 nan 8.290 nan 0.000 0.533 291 K N 0.927 121.400 120.400 0.121 0.000 2.098 291 K HA 0.651 4.972 4.320 0.001 0.000 0.261 291 K C 0.358 176.892 176.600 -0.111 0.000 0.987 291 K CA -0.131 56.118 56.287 -0.063 0.000 0.916 291 K CB 0.708 33.085 32.500 -0.206 0.000 1.039 291 K HN 0.008 nan 8.250 nan 0.000 0.455 292 T N 3.800 118.217 114.554 -0.229 0.000 2.806 292 T HA 0.363 4.713 4.350 0.001 0.000 0.290 292 T C -0.933 173.589 174.700 -0.298 0.000 0.966 292 T CA -0.014 61.993 62.100 -0.155 0.000 1.060 292 T CB 0.033 68.795 68.868 -0.177 0.000 0.927 292 T HN 0.362 nan 8.240 nan 0.000 0.485 293 Y N 0.553 120.947 120.300 0.155 0.000 2.536 293 Y HA 0.533 5.085 4.550 0.002 0.000 0.347 293 Y C 0.015 175.996 175.900 0.136 0.000 1.000 293 Y CA -1.252 56.967 58.100 0.198 0.000 1.051 293 Y CB 1.364 39.983 38.460 0.266 0.000 1.259 293 Y HN 0.280 nan 8.280 nan 0.000 0.468 294 V N 3.854 123.987 119.914 0.365 0.000 2.498 294 V HA 0.261 4.381 4.120 0.001 0.000 0.279 294 V C -0.558 175.668 176.094 0.221 0.000 1.048 294 V CA -0.276 62.187 62.300 0.271 0.000 0.967 294 V CB 0.766 32.748 31.823 0.264 0.000 0.988 294 V HN 0.448 nan 8.190 nan 0.000 0.473 295 I N 5.474 126.156 120.570 0.187 0.000 2.410 295 I HA 0.396 4.566 4.170 0.001 0.000 0.286 295 I C -0.039 176.159 176.117 0.135 0.000 1.009 295 I CA -0.210 61.142 61.300 0.086 0.000 1.111 295 I CB 1.607 39.545 38.000 -0.103 0.000 1.262 295 I HN 0.429 nan 8.210 nan 0.000 0.443 296 K N 6.445 126.864 120.400 0.031 0.000 2.264 296 K HA 0.425 4.746 4.320 0.001 0.000 0.277 296 K C -0.108 176.388 176.600 -0.172 0.000 1.067 296 K CA -0.680 55.605 56.287 -0.004 0.000 0.900 296 K CB 0.686 33.192 32.500 0.011 0.000 1.124 296 K HN 0.516 nan 8.250 nan 0.000 0.469 297 R N 3.037 123.437 120.500 -0.168 0.000 2.441 297 R HA 0.349 4.690 4.340 0.001 0.000 0.284 297 R C -1.218 174.908 176.300 -0.290 0.000 1.070 297 R CA -0.403 55.395 56.100 -0.502 0.000 1.047 297 R CB 0.993 31.113 30.300 -0.300 0.000 1.016 297 R HN 0.368 nan 8.270 nan 0.000 0.477 298 V N 3.959 123.664 119.914 -0.349 0.000 2.932 298 V HA 0.192 4.313 4.120 0.001 0.000 0.307 298 V C -0.848 175.199 176.094 -0.077 0.000 1.147 298 V CA -0.984 61.235 62.300 -0.135 0.000 0.951 298 V CB 2.270 34.032 31.823 -0.100 0.000 1.031 298 V HN 0.746 nan 8.190 nan 0.000 0.426 299 K N 3.142 123.562 120.400 0.034 0.000 2.402 299 K HA 0.146 4.467 4.320 0.001 0.000 0.285 299 K C -1.340 175.358 176.600 0.164 0.000 1.054 299 K CA -0.144 56.193 56.287 0.083 0.000 1.001 299 K CB 0.163 32.716 32.500 0.088 0.000 0.946 299 K HN 0.593 nan 8.250 nan 0.000 0.473 300 Y N 6.690 126.996 120.300 0.009 0.000 2.841 300 Y HA 0.170 4.722 4.550 0.002 0.000 0.329 300 Y C 0.215 176.146 175.900 0.051 0.000 1.062 300 Y CA -1.184 56.929 58.100 0.022 0.000 1.281 300 Y CB -0.158 38.310 38.460 0.013 0.000 1.147 300 Y HN 0.662 nan 8.280 nan 0.000 0.521 301 N N 2.531 121.250 118.700 0.031 0.000 2.397 301 N HA 0.034 4.775 4.740 0.001 0.000 0.190 301 N C -0.794 174.663 175.510 -0.087 0.000 1.099 301 N CA 0.138 53.154 53.050 -0.057 0.000 0.876 301 N CB 0.261 38.758 38.487 0.016 0.000 1.143 301 N HN 0.636 nan 8.380 nan 0.000 0.468 302 N N -0.745 117.949 118.700 -0.011 0.000 2.369 302 N HA 0.143 4.884 4.740 0.001 0.000 0.287 302 N C 0.095 175.656 175.510 0.085 0.000 1.067 302 N CA -0.651 52.404 53.050 0.009 0.000 0.888 302 N CB 2.651 41.153 38.487 0.026 0.000 1.616 302 N HN -0.091 nan 8.380 nan 0.000 0.482 303 E N 1.244 121.489 120.200 0.074 0.000 2.628 303 E HA -0.446 3.905 4.350 0.001 0.000 0.255 303 E C 1.025 177.683 176.600 0.097 0.000 1.118 303 E CA 2.208 58.666 56.400 0.097 0.000 1.303 303 E CB -0.039 29.690 29.700 0.049 0.000 1.142 303 E HN 0.702 nan 8.360 nan 0.000 0.450 304 K N -0.872 119.570 120.400 0.071 0.000 2.439 304 K HA 0.019 4.340 4.320 0.001 0.000 0.197 304 K C 1.728 178.351 176.600 0.038 0.000 1.041 304 K CA 0.707 57.019 56.287 0.042 0.000 0.970 304 K CB 0.027 32.542 32.500 0.025 0.000 0.773 304 K HN 0.300 nan 8.250 nan 0.000 0.479 305 A N 0.947 123.821 122.820 0.090 0.000 2.014 305 A HA -0.139 4.182 4.320 0.001 0.000 0.218 305 A C 1.591 179.171 177.584 -0.007 0.000 1.163 305 A CA 1.155 53.231 52.037 0.066 0.000 0.652 305 A CB -0.222 18.891 19.000 0.188 0.000 0.808 305 A HN 0.352 nan 8.150 nan 0.000 0.449 306 E N -0.236 119.981 120.200 0.029 0.000 2.204 306 E HA -0.174 4.177 4.350 0.001 0.000 0.195 306 E C 2.048 178.615 176.600 -0.056 0.000 0.990 306 E CA 0.481 56.860 56.400 -0.035 0.000 0.821 306 E CB -0.183 29.535 29.700 0.029 0.000 0.750 306 E HN 0.428 nan 8.360 nan 0.000 0.477 307 R N 0.989 121.471 120.500 -0.031 0.000 2.133 307 R HA -0.261 4.080 4.340 0.001 0.000 0.245 307 R C 2.270 178.535 176.300 -0.057 0.000 1.137 307 R CA 1.790 57.869 56.100 -0.035 0.000 0.947 307 R CB -0.597 29.692 30.300 -0.017 0.000 0.865 307 R HN 0.350 nan 8.270 nan 0.000 0.437 308 E N 0.411 120.581 120.200 -0.050 0.000 2.070 308 E HA -0.180 4.170 4.350 0.001 0.000 0.197 308 E C 2.010 178.517 176.600 -0.155 0.000 1.004 308 E CA 2.113 58.489 56.400 -0.041 0.000 0.805 308 E CB 0.067 29.761 29.700 -0.011 0.000 0.744 308 E HN 0.306 nan 8.360 nan 0.000 0.451 309 V N -1.183 118.618 119.914 -0.189 0.000 2.453 309 V HA -0.136 3.985 4.120 0.001 0.000 0.247 309 V C 2.070 177.914 176.094 -0.418 0.000 1.048 309 V CA 1.558 63.652 62.300 -0.344 0.000 1.049 309 V CB -0.543 31.159 31.823 -0.202 0.000 0.672 309 V HN 0.106 nan 8.190 nan 0.000 0.457 310 K N 1.325 121.583 120.400 -0.236 0.000 2.009 310 K HA -0.066 4.255 4.320 0.001 0.000 0.210 310 K C 2.503 178.967 176.600 -0.227 0.000 1.049 310 K CA 1.741 57.914 56.287 -0.190 0.000 0.929 310 K CB -0.626 31.812 32.500 -0.103 0.000 0.714 310 K HN 0.567 nan 8.250 nan 0.000 0.440 311 A N 1.730 124.420 122.820 -0.216 0.000 1.851 311 A HA -0.162 4.159 4.320 0.001 0.000 0.216 311 A C 2.195 179.557 177.584 -0.369 0.000 1.195 311 A CA 1.386 53.283 52.037 -0.232 0.000 0.622 311 A CB -0.880 18.017 19.000 -0.171 0.000 0.831 311 A HN 0.189 nan 8.150 nan 0.000 0.444 312 L N -0.730 120.188 121.223 -0.509 0.000 2.129 312 L HA -0.261 4.079 4.340 0.001 0.000 0.212 312 L C 3.021 179.609 176.870 -0.471 0.000 1.087 312 L CA 1.037 55.533 54.840 -0.573 0.000 0.757 312 L CB -0.481 41.247 42.059 -0.552 0.000 0.896 312 L HN 0.489 nan 8.230 nan 0.000 0.434 313 A N 0.862 123.339 122.820 -0.571 0.000 1.930 313 A HA -0.192 4.129 4.320 0.001 0.000 0.217 313 A C 2.145 179.671 177.584 -0.097 0.000 1.175 313 A CA 1.698 53.552 52.037 -0.305 0.000 0.627 313 A CB -0.312 18.527 19.000 -0.268 0.000 0.815 313 A HN 0.545 nan 8.150 nan 0.000 0.443 314 K N -0.448 119.878 120.400 -0.122 0.000 2.417 314 K HA 0.365 4.686 4.320 0.001 0.000 0.196 314 K C -0.491 176.110 176.600 0.002 0.000 1.023 314 K CA -0.147 56.109 56.287 -0.051 0.000 1.122 314 K CB -0.185 32.277 32.500 -0.063 0.000 0.850 314 K HN 0.368 nan 8.250 nan 0.000 0.521 315 L N 1.668 122.882 121.223 -0.015 0.000 2.296 315 L HA 0.376 4.717 4.340 0.001 0.000 0.286 315 L C -1.180 175.710 176.870 0.033 0.000 1.023 315 L CA -0.886 54.035 54.840 0.136 0.000 0.812 315 L CB 1.463 43.519 42.059 -0.005 0.000 1.223 315 L HN 0.049 nan 8.230 nan 0.000 0.421 316 D N 2.266 122.684 120.400 0.030 0.000 2.358 316 D HA 0.318 4.959 4.640 0.001 0.000 0.253 316 D C -1.213 174.813 176.300 -0.455 0.000 1.288 316 D CA -0.096 53.780 54.000 -0.205 0.000 0.950 316 D CB 0.723 41.474 40.800 -0.083 0.000 1.197 316 D HN 0.436 nan 8.370 nan 0.000 0.550 317 H N 2.621 121.339 119.070 -0.586 0.000 3.046 317 H HA 0.191 4.748 4.556 0.001 0.000 0.363 317 H C 0.885 176.055 175.328 -0.265 0.000 1.203 317 H CA -0.529 55.179 56.048 -0.566 0.000 1.169 317 H CB 2.139 31.399 29.762 -0.836 0.000 1.851 317 H HN 0.120 nan 8.280 nan 0.000 0.546 318 V N 0.874 120.495 119.914 -0.489 0.000 2.720 318 V HA -0.075 4.046 4.120 0.001 0.000 0.256 318 V C 0.783 176.901 176.094 0.040 0.000 1.082 318 V CA 1.556 63.771 62.300 -0.141 0.000 1.101 318 V CB -0.312 31.388 31.823 -0.205 0.000 0.693 318 V HN 0.551 nan 8.190 nan 0.000 0.479 319 N N 0.484 119.331 118.700 0.245 0.000 2.273 319 N HA 0.444 5.185 4.740 0.001 0.000 0.231 319 N C -0.229 175.370 175.510 0.149 0.000 1.134 319 N CA 0.131 53.302 53.050 0.200 0.000 0.856 319 N CB 1.065 39.657 38.487 0.174 0.000 1.068 319 N HN 0.512 nan 8.380 nan 0.000 0.510 320 I N 0.795 121.459 120.570 0.157 0.000 2.533 320 I HA 0.182 4.353 4.170 0.001 0.000 0.290 320 I C 0.224 176.448 176.117 0.178 0.000 1.056 320 I CA -1.314 60.078 61.300 0.154 0.000 1.057 320 I CB 2.513 40.575 38.000 0.105 0.000 1.240 320 I HN -0.230 nan 8.210 nan 0.000 0.423 321 V N 2.657 122.722 119.914 0.252 0.000 2.617 321 V HA 0.049 4.170 4.120 0.001 0.000 0.304 321 V C 0.395 176.653 176.094 0.272 0.000 1.040 321 V CA 0.032 62.518 62.300 0.310 0.000 1.149 321 V CB -0.332 31.709 31.823 0.364 0.000 0.914 321 V HN 0.610 nan 8.190 nan 0.000 0.487 322 H N 3.983 123.136 119.070 0.137 0.000 2.886 322 H HA 0.167 4.723 4.556 0.001 0.000 0.329 322 H C -0.612 174.833 175.328 0.195 0.000 1.044 322 H CA 0.217 56.345 56.048 0.134 0.000 1.456 322 H CB 0.831 30.654 29.762 0.103 0.000 1.464 322 H HN 0.894 nan 8.280 nan 0.000 0.573 323 Y N 3.687 124.053 120.300 0.109 0.000 2.323 323 Y HA 0.083 4.633 4.550 0.001 0.000 0.331 323 Y C -0.007 175.959 175.900 0.110 0.000 1.092 323 Y CA -0.372 57.783 58.100 0.092 0.000 1.150 323 Y CB 0.760 39.225 38.460 0.009 0.000 1.200 323 Y HN 0.543 nan 8.280 nan 0.000 0.472 324 N N 2.252 120.632 118.700 -0.534 0.000 2.508 324 N HA 0.442 5.183 4.740 0.001 0.000 0.186 324 N C -0.134 174.938 175.510 -0.731 0.000 1.034 324 N CA 0.588 53.366 53.050 -0.453 0.000 0.885 324 N CB 0.744 39.102 38.487 -0.213 0.000 1.135 324 N HN 0.862 nan 8.380 nan 0.000 0.435 325 G N -1.134 107.118 108.800 -0.914 0.000 2.340 325 G HA2 0.441 4.402 3.960 0.001 0.000 0.299 325 G HA3 0.441 4.402 3.960 0.001 0.000 0.299 325 G C -1.863 173.018 174.900 -0.032 0.000 1.291 325 G CA -0.383 44.446 45.100 -0.451 0.000 0.841 325 G HN 0.435 nan 8.290 nan 0.000 0.500 326 C N -2.410 117.012 119.300 0.204 0.000 3.307 326 C HA 0.994 5.454 4.460 0.001 0.000 0.333 326 C C -1.507 173.678 174.990 0.325 0.000 1.291 326 C CA -0.620 58.498 59.018 0.166 0.000 1.273 326 C CB 0.551 28.353 27.740 0.104 0.000 1.580 326 C HN 2.126 nan 8.230 nan 0.000 0.481 327 W N 1.485 122.839 121.300 0.090 0.000 3.025 327 W HA 0.717 5.376 4.660 -0.000 0.000 0.343 327 W C -1.546 175.062 176.519 0.149 0.000 1.246 327 W CA -0.525 56.874 57.345 0.090 0.000 1.178 327 W CB 0.295 29.795 29.460 0.067 0.000 1.463 327 W HN 1.008 nan 8.180 nan 0.000 0.578 328 D N 0.479 121.085 120.400 0.342 0.000 2.269 328 D HA 0.819 5.460 4.640 0.001 0.000 0.244 328 D C -0.103 176.469 176.300 0.452 0.000 0.992 328 D CA -0.573 53.626 54.000 0.331 0.000 0.894 328 D CB 2.043 43.099 40.800 0.426 0.000 1.248 328 D HN 0.997 nan 8.370 nan 0.000 0.468 329 G N -0.359 108.709 108.800 0.446 0.000 2.523 329 G HA2 0.384 4.345 3.960 0.001 0.000 0.291 329 G HA3 0.384 4.345 3.960 0.001 0.000 0.291 329 G C -1.724 173.486 174.900 0.516 0.000 1.450 329 G CA -1.034 44.313 45.100 0.412 0.000 0.790 329 G HN 0.270 nan 8.290 nan 0.000 0.496 330 F N 1.849 121.920 119.950 0.202 0.000 2.472 330 F HA 0.537 5.067 4.527 0.004 0.000 0.364 330 F C 0.575 176.472 175.800 0.162 0.000 1.090 330 F CA -0.782 57.312 58.000 0.157 0.000 1.188 330 F CB 1.201 40.263 39.000 0.103 0.000 1.105 330 F HN 0.361 nan 8.300 nan 0.000 0.536 331 D N 1.975 122.535 120.400 0.266 0.000 2.596 331 D HA 0.143 4.784 4.640 0.001 0.000 0.262 331 D C -1.117 175.241 176.300 0.097 0.000 1.210 331 D CA -0.472 53.617 54.000 0.149 0.000 0.873 331 D CB 1.618 42.626 40.800 0.347 0.000 1.408 331 D HN 0.054 nan 8.370 nan 0.000 0.441 332 Y N 1.567 121.942 120.300 0.125 0.000 2.895 332 Y HA -0.043 4.508 4.550 0.002 0.000 0.334 332 Y C 1.404 177.333 175.900 0.048 0.000 1.261 332 Y CA 0.422 58.561 58.100 0.066 0.000 1.560 332 Y CB -0.059 38.450 38.460 0.082 0.000 1.253 332 Y HN 0.192 nan 8.280 nan 0.000 0.582 357 S N 1.219 116.928 115.700 0.014 0.000 2.498 357 S HA 0.527 4.998 4.470 0.001 0.000 0.324 357 S C -0.667 173.938 174.600 0.009 0.000 1.071 357 S CA -0.411 57.788 58.200 -0.001 0.000 1.113 357 S CB 0.359 63.549 63.200 -0.018 0.000 0.976 357 S HN 0.496 nan 8.310 nan 0.000 0.462 358 K N 3.488 123.847 120.400 -0.070 0.000 2.213 358 K HA 0.539 4.860 4.320 0.001 0.000 0.270 358 K C -0.252 176.063 176.600 -0.474 0.000 1.002 358 K CA -0.633 55.537 56.287 -0.195 0.000 0.868 358 K CB 1.525 33.900 32.500 -0.208 0.000 1.093 358 K HN 0.710 nan 8.250 nan 0.000 0.454 359 T N -1.017 113.277 114.554 -0.434 0.000 2.841 359 T HA 0.289 4.640 4.350 0.001 0.000 0.296 359 T C -0.457 174.174 174.700 -0.114 0.000 1.166 359 T CA -1.224 60.622 62.100 -0.423 0.000 1.007 359 T CB 1.410 70.198 68.868 -0.133 0.000 1.253 359 T HN 0.178 nan 8.240 nan 0.000 0.511 360 K N 0.292 120.808 120.400 0.194 0.000 2.524 360 K HA 0.307 4.628 4.320 0.001 0.000 0.279 360 K C -0.790 175.971 176.600 0.268 0.000 0.993 360 K CA -0.022 56.506 56.287 0.402 0.000 1.030 360 K CB 0.120 32.776 32.500 0.261 0.000 0.891 360 K HN 0.771 nan 8.250 nan 0.000 0.488 361 C N 3.979 123.473 119.300 0.324 0.000 2.994 361 C HA 0.546 5.007 4.460 0.001 0.000 0.305 361 C C -1.317 173.740 174.990 0.112 0.000 1.251 361 C CA -1.070 58.042 59.018 0.158 0.000 1.478 361 C CB 1.465 29.235 27.740 0.049 0.000 1.922 361 C HN 0.758 nan 8.230 nan 0.000 0.472 362 L N 3.439 124.557 121.223 -0.174 0.000 2.349 362 L HA 0.694 5.035 4.340 0.001 0.000 0.278 362 L C -1.296 175.223 176.870 -0.586 0.000 0.996 362 L CA 0.106 54.727 54.840 -0.365 0.000 0.825 362 L CB 0.738 42.476 42.059 -0.535 0.000 1.243 362 L HN 0.563 nan 8.230 nan 0.000 0.412 363 F N 5.852 125.343 119.950 -0.765 0.000 2.404 363 F HA 0.517 5.045 4.527 0.000 0.000 0.354 363 F C 0.147 175.482 175.800 -0.775 0.000 1.122 363 F CA -0.298 57.103 58.000 -0.999 0.000 1.080 363 F CB 1.217 39.027 39.000 -1.983 0.000 1.131 363 F HN 0.246 nan 8.300 nan 0.000 0.471 364 I N 3.828 124.221 120.570 -0.295 0.000 2.359 364 I HA 0.208 4.379 4.170 0.001 0.000 0.284 364 I C -0.327 175.790 176.117 -0.000 0.000 1.018 364 I CA -0.553 60.701 61.300 -0.078 0.000 1.173 364 I CB 1.260 39.265 38.000 0.009 0.000 1.326 364 I HN 0.538 nan 8.210 nan 0.000 0.462 365 Q N 8.745 128.561 119.800 0.026 0.000 2.314 365 Q HA 0.500 4.841 4.340 0.001 0.000 0.257 365 Q C -0.668 175.369 176.000 0.062 0.000 0.975 365 Q CA -0.245 55.600 55.803 0.071 0.000 0.933 365 Q CB 0.946 29.759 28.738 0.124 0.000 1.195 365 Q HN 0.746 nan 8.270 nan 0.000 0.426 366 M N 0.932 120.646 119.600 0.191 0.000 2.846 366 M HA 0.526 5.007 4.480 0.001 0.000 0.282 366 M C -0.794 175.710 176.300 0.340 0.000 1.266 366 M CA -1.035 54.414 55.300 0.249 0.000 0.766 366 M CB 1.311 34.075 32.600 0.274 0.000 1.739 366 M HN 0.402 nan 8.290 nan 0.000 0.442 367 E N 0.996 121.378 120.200 0.305 0.000 2.413 367 E HA 0.131 4.482 4.350 0.001 0.000 0.263 367 E C -1.744 175.001 176.600 0.241 0.000 1.015 367 E CA -0.184 56.368 56.400 0.254 0.000 0.916 367 E CB 0.651 30.474 29.700 0.205 0.000 0.947 367 E HN 0.467 nan 8.360 nan 0.000 0.440 368 F N 5.405 125.383 119.950 0.047 0.000 2.385 368 F HA 0.340 4.867 4.527 0.001 0.000 0.360 368 F C -1.031 174.746 175.800 -0.038 0.000 1.122 368 F CA -1.058 56.938 58.000 -0.007 0.000 1.090 368 F CB 0.468 39.461 39.000 -0.011 0.000 1.150 368 F HN 0.325 nan 8.300 nan 0.000 0.472 369 C N 6.521 125.363 119.300 -0.764 0.000 2.295 369 C HA 0.338 4.798 4.460 0.001 0.000 0.331 369 C C 0.787 175.128 174.990 -1.080 0.000 1.280 369 C CA -0.629 57.968 59.018 -0.701 0.000 1.746 369 C CB 0.698 28.250 27.740 -0.314 0.000 2.328 369 C HN 0.825 nan 8.230 nan 0.000 0.521 370 D N 0.722 120.614 120.400 -0.847 0.000 2.398 370 D HA -0.010 4.631 4.640 0.001 0.000 0.210 370 D C 0.939 177.118 176.300 -0.201 0.000 1.094 370 D CA 0.216 53.855 54.000 -0.602 0.000 0.839 370 D CB -0.037 40.577 40.800 -0.309 0.000 0.963 370 D HN 0.363 nan 8.370 nan 0.000 0.506 371 K N 0.989 121.293 120.400 -0.159 0.000 2.410 371 K HA 0.340 4.661 4.320 0.001 0.000 0.200 371 K C 1.069 177.673 176.600 0.007 0.000 1.023 371 K CA 0.353 56.617 56.287 -0.039 0.000 1.149 371 K CB 0.780 33.273 32.500 -0.011 0.000 0.859 371 K HN 0.318 nan 8.250 nan 0.000 0.514 372 G N 1.296 110.076 108.800 -0.033 0.000 2.681 372 G HA2 -0.293 3.668 3.960 0.001 0.000 0.220 372 G HA3 -0.293 3.668 3.960 0.001 0.000 0.220 372 G C -0.030 174.934 174.900 0.107 0.000 1.353 372 G CA -0.184 44.932 45.100 0.026 0.000 0.872 372 G HN 0.264 nan 8.290 nan 0.000 0.557 373 T N -2.284 112.373 114.554 0.171 0.000 2.923 373 T HA 0.619 4.970 4.350 0.001 0.000 0.281 373 T C 1.509 176.318 174.700 0.182 0.000 0.995 373 T CA 0.273 62.522 62.100 0.249 0.000 0.985 373 T CB 1.663 70.686 68.868 0.259 0.000 1.114 373 T HN 1.503 nan 8.240 nan 0.000 0.548 374 L N 0.353 121.647 121.223 0.118 0.000 2.141 374 L HA 0.123 4.464 4.340 0.001 0.000 0.209 374 L C 2.665 179.668 176.870 0.222 0.000 1.094 374 L CA 1.802 56.714 54.840 0.120 0.000 0.763 374 L CB -1.007 41.054 42.059 0.003 0.000 0.908 374 L HN 0.969 nan 8.230 nan 0.000 0.437 375 E N -0.848 119.441 120.200 0.149 0.000 2.049 375 E HA -0.308 4.043 4.350 0.001 0.000 0.198 375 E C 2.061 178.766 176.600 0.175 0.000 1.007 375 E CA 1.849 58.339 56.400 0.150 0.000 0.809 375 E CB -0.106 29.653 29.700 0.098 0.000 0.749 375 E HN 0.669 nan 8.360 nan 0.000 0.450 376 Q N -0.625 119.279 119.800 0.172 0.000 2.084 376 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 376 Q C 1.865 177.977 176.000 0.188 0.000 0.978 376 Q CA 1.625 57.518 55.803 0.151 0.000 0.844 376 Q CB -0.373 28.444 28.738 0.132 0.000 0.898 376 Q HN 0.464 nan 8.270 nan 0.000 0.426 377 W N 1.584 122.913 121.300 0.048 0.000 2.335 377 W HA -0.214 4.447 4.660 0.001 0.000 0.311 377 W C 1.711 178.259 176.519 0.048 0.000 1.213 377 W CA 1.530 58.902 57.345 0.045 0.000 1.274 377 W CB -0.199 29.291 29.460 0.049 0.000 1.148 377 W HN 0.017 nan 8.180 nan 0.000 0.498 378 I N 0.586 121.382 120.570 0.377 0.000 2.208 378 I HA -0.340 3.831 4.170 0.001 0.000 0.245 378 I C 2.241 178.367 176.117 0.014 0.000 1.097 378 I CA 1.918 63.326 61.300 0.179 0.000 1.363 378 I CB -0.686 37.484 38.000 0.284 0.000 1.051 378 I HN 0.106 nan 8.210 nan 0.000 0.413 379 E N 0.593 120.821 120.200 0.047 0.000 2.150 379 E HA -0.180 4.171 4.350 0.001 0.000 0.193 379 E C 2.052 178.623 176.600 -0.049 0.000 0.985 379 E CA 0.695 57.101 56.400 0.011 0.000 0.814 379 E CB -0.046 29.677 29.700 0.038 0.000 0.752 379 E HN 0.360 nan 8.360 nan 0.000 0.466 380 K N 0.883 121.231 120.400 -0.086 0.000 2.211 380 K HA -0.078 4.243 4.320 0.001 0.000 0.203 380 K C 1.986 178.458 176.600 -0.213 0.000 1.050 380 K CA 0.470 56.676 56.287 -0.134 0.000 0.945 380 K CB -0.136 32.281 32.500 -0.138 0.000 0.732 380 K HN 0.019 nan 8.250 nan 0.000 0.451 381 R N 1.101 121.413 120.500 -0.314 0.000 2.316 381 R HA -0.000 4.340 4.340 0.001 0.000 0.202 381 R C 1.915 178.088 176.300 -0.210 0.000 1.029 381 R CA 0.402 56.287 56.100 -0.358 0.000 1.018 381 R CB 0.102 30.079 30.300 -0.539 0.000 0.888 381 R HN 0.094 nan 8.270 nan 0.000 0.471 382 R N -0.835 119.577 120.500 -0.145 0.000 2.096 382 R HA -0.145 4.196 4.340 0.001 0.000 0.240 382 R C 2.095 178.332 176.300 -0.104 0.000 1.139 382 R CA 1.657 57.694 56.100 -0.105 0.000 0.952 382 R CB -0.538 29.724 30.300 -0.064 0.000 0.854 382 R HN 0.302 nan 8.270 nan 0.000 0.436 383 G N 0.642 109.385 108.800 -0.096 0.000 2.598 383 G HA2 -0.130 3.831 3.960 0.001 0.000 0.215 383 G HA3 -0.130 3.831 3.960 0.001 0.000 0.215 383 G C 0.182 175.027 174.900 -0.092 0.000 1.131 383 G CA 0.133 45.183 45.100 -0.084 0.000 0.785 383 G HN 0.332 nan 8.290 nan 0.000 0.539 384 E N -0.019 120.112 120.200 -0.115 0.000 2.280 384 E HA 0.380 4.731 4.350 0.001 0.000 0.261 384 E C -0.050 176.489 176.600 -0.103 0.000 1.088 384 E CA -0.769 55.566 56.400 -0.108 0.000 0.915 384 E CB 0.875 30.495 29.700 -0.133 0.000 1.141 384 E HN 0.256 nan 8.360 nan 0.000 0.433 385 K N 1.242 121.594 120.400 -0.080 0.000 2.218 385 K HA 0.241 4.562 4.320 0.001 0.000 0.276 385 K C -0.246 176.318 176.600 -0.059 0.000 1.022 385 K CA -0.738 55.509 56.287 -0.068 0.000 0.946 385 K CB 0.793 33.264 32.500 -0.049 0.000 1.000 385 K HN 0.314 nan 8.250 nan 0.000 0.468 386 L N 2.529 123.722 121.223 -0.051 0.000 2.601 386 L HA -0.036 4.305 4.340 0.001 0.000 0.277 386 L C -0.291 176.588 176.870 0.016 0.000 1.219 386 L CA 0.846 55.675 54.840 -0.018 0.000 0.915 386 L CB 0.080 42.135 42.059 -0.007 0.000 1.160 386 L HN 0.759 nan 8.230 nan 0.000 0.494 387 D N 4.282 124.713 120.400 0.053 0.000 2.500 387 D HA 0.069 4.710 4.640 0.001 0.000 0.219 387 D C 0.911 177.291 176.300 0.134 0.000 1.137 387 D CA -0.071 53.985 54.000 0.093 0.000 0.946 387 D CB 0.647 41.521 40.800 0.124 0.000 1.022 387 D HN 0.703 nan 8.370 nan 0.000 0.518 388 K N 1.717 122.177 120.400 0.099 0.000 2.057 388 K HA -0.108 4.213 4.320 0.001 0.000 0.207 388 K C 1.758 178.434 176.600 0.127 0.000 1.049 388 K CA 0.939 57.292 56.287 0.111 0.000 0.931 388 K CB 0.222 32.763 32.500 0.069 0.000 0.714 388 K HN 0.213 nan 8.250 nan 0.000 0.440 389 V N 1.449 121.428 119.914 0.107 0.000 2.231 389 V HA -0.299 3.822 4.120 0.001 0.000 0.248 389 V C 2.263 178.431 176.094 0.123 0.000 1.054 389 V CA 1.910 64.274 62.300 0.107 0.000 1.015 389 V CB -0.567 31.306 31.823 0.084 0.000 0.638 389 V HN 0.370 nan 8.190 nan 0.000 0.444 390 L N 0.573 121.880 121.223 0.140 0.000 2.042 390 L HA -0.117 4.224 4.340 0.001 0.000 0.210 390 L C 2.441 179.397 176.870 0.144 0.000 1.076 390 L CA 2.401 57.330 54.840 0.148 0.000 0.749 390 L CB -1.106 41.087 42.059 0.223 0.000 0.893 390 L HN 0.257 nan 8.230 nan 0.000 0.432 391 A N -0.916 122.031 122.820 0.212 0.000 1.877 391 A HA -0.171 4.150 4.320 0.001 0.000 0.216 391 A C 2.127 179.830 177.584 0.198 0.000 1.186 391 A CA 1.788 53.954 52.037 0.215 0.000 0.620 391 A CB -0.863 18.301 19.000 0.273 0.000 0.822 391 A HN 0.395 nan 8.150 nan 0.000 0.443 392 L N -0.105 121.242 121.223 0.206 0.000 2.012 392 L HA -0.191 4.150 4.340 0.001 0.000 0.210 392 L C 2.434 179.432 176.870 0.213 0.000 1.073 392 L CA 2.402 57.392 54.840 0.250 0.000 0.748 392 L CB -1.344 40.864 42.059 0.248 0.000 0.891 392 L HN 0.593 nan 8.230 nan 0.000 0.431 393 E N -0.070 120.211 120.200 0.136 0.000 2.033 393 E HA -0.224 4.127 4.350 0.001 0.000 0.199 393 E C 2.279 178.900 176.600 0.036 0.000 1.011 393 E CA 1.579 58.023 56.400 0.074 0.000 0.815 393 E CB -0.422 29.308 29.700 0.050 0.000 0.755 393 E HN 0.422 nan 8.360 nan 0.000 0.451 394 L N -0.257 120.971 121.223 0.008 0.000 2.127 394 L HA -0.151 4.190 4.340 0.001 0.000 0.211 394 L C 2.442 179.312 176.870 0.000 0.000 1.089 394 L CA 1.281 56.082 54.840 -0.065 0.000 0.757 394 L CB -0.552 41.380 42.059 -0.210 0.000 0.899 394 L HN 0.223 nan 8.230 nan 0.000 0.434 395 F N 1.050 120.980 119.950 -0.034 0.000 2.206 395 F HA -0.185 4.343 4.527 0.001 0.000 0.298 395 F C 2.505 178.284 175.800 -0.035 0.000 1.090 395 F CA 1.647 59.635 58.000 -0.020 0.000 1.323 395 F CB -0.173 38.844 39.000 0.028 0.000 1.028 395 F HN 0.065 nan 8.300 nan 0.000 0.492 396 E N -0.134 119.993 120.200 -0.121 0.000 2.085 396 E HA -0.277 4.074 4.350 0.001 0.000 0.194 396 E C 2.148 178.615 176.600 -0.221 0.000 0.994 396 E CA 1.630 57.914 56.400 -0.193 0.000 0.801 396 E CB -0.162 29.520 29.700 -0.030 0.000 0.743 396 E HN 0.607 nan 8.360 nan 0.000 0.453 397 Q N 0.025 119.737 119.800 -0.147 0.000 2.084 397 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 397 Q C 2.328 178.232 176.000 -0.161 0.000 0.978 397 Q CA 1.472 57.210 55.803 -0.109 0.000 0.844 397 Q CB -0.081 28.614 28.738 -0.073 0.000 0.898 397 Q HN 0.392 nan 8.270 nan 0.000 0.426 398 I N 0.298 120.727 120.570 -0.235 0.000 2.226 398 I HA -0.271 3.899 4.170 0.001 0.000 0.245 398 I C 2.145 178.058 176.117 -0.341 0.000 1.100 398 I CA 1.214 62.358 61.300 -0.260 0.000 1.374 398 I CB -0.321 37.539 38.000 -0.233 0.000 1.057 398 I HN 0.199 nan 8.210 nan 0.000 0.413 399 T N 0.326 114.575 114.554 -0.508 0.000 2.777 399 T HA -0.158 4.193 4.350 0.001 0.000 0.266 399 T C 1.908 176.423 174.700 -0.309 0.000 1.040 399 T CA 1.151 62.961 62.100 -0.483 0.000 1.141 399 T CB -0.143 68.332 68.868 -0.656 0.000 0.868 399 T HN 0.271 nan 8.240 nan 0.000 0.444 400 K N 0.650 120.909 120.400 -0.235 0.000 2.032 400 K HA -0.071 4.249 4.320 0.001 0.000 0.209 400 K C 2.630 179.048 176.600 -0.304 0.000 1.048 400 K CA 1.346 57.545 56.287 -0.147 0.000 0.927 400 K CB -0.609 31.902 32.500 0.018 0.000 0.712 400 K HN 0.380 nan 8.250 nan 0.000 0.441 401 G N 0.745 109.355 108.800 -0.317 0.000 2.446 401 G HA2 -0.249 3.712 3.960 0.001 0.000 0.217 401 G HA3 -0.249 3.712 3.960 0.001 0.000 0.217 401 G C 1.556 176.291 174.900 -0.274 0.000 1.168 401 G CA 1.070 45.938 45.100 -0.387 0.000 0.771 401 G HN 0.131 nan 8.290 nan 0.000 0.551 402 V N 1.150 120.895 119.914 -0.282 0.000 2.343 402 V HA -0.169 3.952 4.120 0.001 0.000 0.247 402 V C 2.436 178.249 176.094 -0.468 0.000 1.051 402 V CA 2.227 64.303 62.300 -0.373 0.000 1.036 402 V CB -0.564 31.014 31.823 -0.408 0.000 0.654 402 V HN 0.435 nan 8.190 nan 0.000 0.451 403 D N -0.942 119.259 120.400 -0.332 0.000 2.149 403 D HA -0.286 4.355 4.640 0.001 0.000 0.194 403 D C 1.984 178.209 176.300 -0.124 0.000 1.001 403 D CA 1.906 55.779 54.000 -0.211 0.000 0.849 403 D CB -0.200 40.521 40.800 -0.131 0.000 0.939 403 D HN 0.566 nan 8.370 nan 0.000 0.449 404 Y N 0.492 120.630 120.300 -0.271 0.000 2.184 404 Y HA -0.057 4.494 4.550 0.001 0.000 0.290 404 Y C 2.115 177.953 175.900 -0.104 0.000 1.129 404 Y CA 1.370 59.349 58.100 -0.203 0.000 1.144 404 Y CB -0.302 37.929 38.460 -0.383 0.000 0.995 404 Y HN 0.008 nan 8.280 nan 0.000 0.513 405 I N -0.110 120.442 120.570 -0.029 0.000 2.113 405 I HA -0.463 3.708 4.170 0.001 0.000 0.242 405 I C 2.314 178.461 176.117 0.050 0.000 1.064 405 I CA 2.179 63.494 61.300 0.025 0.000 1.320 405 I CB -0.701 37.374 38.000 0.125 0.000 1.028 405 I HN 0.394 nan 8.210 nan 0.000 0.406 406 H N -0.191 118.827 119.070 -0.087 0.000 2.387 406 H HA -0.135 4.422 4.556 0.001 0.000 0.299 406 H C 2.549 177.805 175.328 -0.119 0.000 1.090 406 H CA 1.276 57.275 56.048 -0.081 0.000 1.332 406 H CB 0.000 29.727 29.762 -0.058 0.000 1.386 406 H HN 0.441 nan 8.280 nan 0.000 0.516 407 S N 0.986 116.655 115.700 -0.052 0.000 2.402 407 S HA -0.081 4.390 4.470 0.001 0.000 0.229 407 S C 1.553 176.041 174.600 -0.186 0.000 1.021 407 S CA 0.709 58.832 58.200 -0.128 0.000 0.974 407 S CB 0.049 63.145 63.200 -0.173 0.000 0.800 407 S HN 0.179 nan 8.310 nan 0.000 0.484 408 K N 1.551 121.790 120.400 -0.268 0.000 2.589 408 K HA 0.208 4.528 4.320 0.001 0.000 0.204 408 K C -0.049 176.478 176.600 -0.121 0.000 1.029 408 K CA -0.057 56.089 56.287 -0.235 0.000 1.177 408 K CB -0.384 31.927 32.500 -0.314 0.000 0.902 408 K HN 0.264 nan 8.250 nan 0.000 0.501 409 K N 0.282 120.630 120.400 -0.086 0.000 3.077 409 K HA -0.192 4.129 4.320 0.001 0.000 0.264 409 K C -0.344 176.229 176.600 -0.044 0.000 1.008 409 K CA 0.627 56.877 56.287 -0.061 0.000 0.740 409 K CB -2.137 30.328 32.500 -0.059 0.000 1.273 409 K HN 0.290 nan 8.250 nan 0.000 0.477 410 L N 0.187 121.400 121.223 -0.017 0.000 2.371 410 L HA 0.661 5.002 4.340 0.001 0.000 0.262 410 L C 0.397 177.311 176.870 0.073 0.000 1.006 410 L CA -1.313 53.540 54.840 0.023 0.000 0.818 410 L CB 1.982 44.065 42.059 0.039 0.000 1.354 410 L HN 0.181 nan 8.230 nan 0.000 0.415 411 I N -2.043 118.568 120.570 0.068 0.000 2.608 411 I HA 0.460 4.631 4.170 0.001 0.000 0.295 411 I C 0.076 176.256 176.117 0.105 0.000 1.049 411 I CA -0.655 60.700 61.300 0.092 0.000 1.063 411 I CB 1.986 39.994 38.000 0.012 0.000 1.248 411 I HN 0.601 nan 8.210 nan 0.000 0.424 412 N N 4.318 123.075 118.700 0.095 0.000 2.197 412 N HA -0.032 4.709 4.740 0.001 0.000 0.184 412 N C 0.843 176.317 175.510 -0.059 0.000 1.030 412 N CA 1.278 54.315 53.050 -0.021 0.000 0.851 412 N CB 0.181 38.587 38.487 -0.135 0.000 1.003 412 N HN 0.851 nan 8.380 nan 0.000 0.430 413 R N -1.136 119.337 120.500 -0.045 0.000 3.785 413 R HA -0.160 4.181 4.340 0.001 0.000 0.476 413 R C -0.594 175.658 176.300 -0.080 0.000 0.905 413 R CA 1.393 57.452 56.100 -0.070 0.000 1.412 413 R CB -1.550 28.724 30.300 -0.043 0.000 2.077 413 R HN 0.263 nan 8.270 nan 0.000 0.504 414 D N 0.096 120.427 120.400 -0.114 0.000 2.636 414 D HA 0.159 4.800 4.640 0.001 0.000 0.270 414 D C -0.742 175.457 176.300 -0.168 0.000 1.430 414 D CA -0.315 53.612 54.000 -0.122 0.000 0.796 414 D CB 0.362 41.075 40.800 -0.145 0.000 1.117 414 D HN -0.091 nan 8.370 nan 0.000 0.480 415 L N 2.460 123.591 121.223 -0.153 0.000 2.700 415 L HA 0.106 4.446 4.340 0.001 0.000 0.272 415 L C 0.554 177.299 176.870 -0.209 0.000 1.176 415 L CA 0.977 55.712 54.840 -0.175 0.000 0.961 415 L CB -0.621 41.377 42.059 -0.102 0.000 1.249 415 L HN 0.184 nan 8.230 nan 0.000 0.487 416 K N 2.967 123.168 120.400 -0.332 0.000 2.610 416 K HA 0.403 4.724 4.320 0.001 0.000 0.278 416 K C -2.801 173.526 176.600 -0.454 0.000 0.964 416 K CA -1.420 54.495 56.287 -0.621 0.000 0.859 416 K CB 0.994 33.096 32.500 -0.663 0.000 1.434 416 K HN -0.070 nan 8.250 nan 0.000 0.410 417 P HA -0.242 nan 4.420 nan 0.000 0.217 417 P C 1.205 178.433 177.300 -0.119 0.000 1.148 417 P CA 1.913 64.900 63.100 -0.188 0.000 0.828 417 P CB 0.086 31.749 31.700 -0.061 0.000 0.783 418 S N -2.117 113.513 115.700 -0.117 0.000 2.507 418 S HA -0.038 4.433 4.470 0.001 0.000 0.235 418 S C 1.412 175.977 174.600 -0.058 0.000 0.988 418 S CA 0.793 58.980 58.200 -0.021 0.000 0.944 418 S CB -0.894 62.313 63.200 0.012 0.000 0.762 418 S HN 0.070 nan 8.310 nan 0.000 0.526 419 N N 0.700 119.257 118.700 -0.239 0.000 2.214 419 N HA 0.420 5.161 4.740 0.001 0.000 0.214 419 N C -0.754 174.304 175.510 -0.753 0.000 1.132 419 N CA 0.004 52.783 53.050 -0.452 0.000 0.856 419 N CB 0.490 38.764 38.487 -0.355 0.000 1.020 419 N HN 0.483 nan 8.380 nan 0.000 0.509 420 I N 0.974 121.204 120.570 -0.567 0.000 2.406 420 I HA 0.336 4.507 4.170 0.001 0.000 0.290 420 I C -0.877 175.049 176.117 -0.319 0.000 0.999 420 I CA -0.719 60.293 61.300 -0.480 0.000 1.124 420 I CB 1.005 38.851 38.000 -0.257 0.000 1.289 420 I HN -0.256 nan 8.210 nan 0.000 0.441 421 F N 5.961 125.882 119.950 -0.048 0.000 2.458 421 F HA 0.550 5.077 4.527 0.001 0.000 0.330 421 F C -0.179 175.577 175.800 -0.073 0.000 1.082 421 F CA -1.166 56.803 58.000 -0.051 0.000 0.995 421 F CB 1.151 40.128 39.000 -0.039 0.000 1.170 421 F HN 0.108 nan 8.300 nan 0.000 0.478 422 L N 2.145 123.442 121.223 0.123 0.000 2.325 422 L HA 0.471 4.811 4.340 0.001 0.000 0.279 422 L C 0.852 177.711 176.870 -0.019 0.000 1.054 422 L CA -0.203 54.642 54.840 0.009 0.000 0.804 422 L CB 1.593 43.643 42.059 -0.016 0.000 1.200 422 L HN 0.599 nan 8.230 nan 0.000 0.436 423 V N -3.086 116.807 119.914 -0.034 0.000 3.612 423 V HA 0.474 4.595 4.120 0.001 0.000 0.268 423 V C 0.082 176.148 176.094 -0.046 0.000 1.365 423 V CA 0.257 62.522 62.300 -0.058 0.000 1.044 423 V CB 0.311 32.102 31.823 -0.052 0.000 0.820 423 V HN 0.668 nan 8.190 nan 0.000 0.444 424 D N 0.476 120.857 120.400 -0.032 0.000 2.744 424 D HA 0.323 4.964 4.640 0.001 0.000 0.304 424 D C 1.080 177.381 176.300 0.002 0.000 1.179 424 D CA 0.546 54.538 54.000 -0.013 0.000 1.024 424 D CB 1.739 42.531 40.800 -0.013 0.000 1.453 424 D HN 0.149 nan 8.370 nan 0.000 0.529 425 T N -3.019 111.554 114.554 0.031 0.000 3.025 425 T HA -0.035 4.316 4.350 0.001 0.000 0.270 425 T C 1.230 175.951 174.700 0.035 0.000 1.126 425 T CA 1.562 63.706 62.100 0.072 0.000 1.105 425 T CB -0.203 68.722 68.868 0.094 0.000 0.884 425 T HN 0.454 nan 8.240 nan 0.000 0.522 426 K N -0.231 120.167 120.400 -0.004 0.000 2.483 426 K HA 0.464 4.785 4.320 0.001 0.000 0.206 426 K C 0.416 176.985 176.600 -0.052 0.000 1.086 426 K CA -0.407 55.868 56.287 -0.021 0.000 1.052 426 K CB 0.351 32.854 32.500 0.005 0.000 0.904 426 K HN 0.587 nan 8.250 nan 0.000 0.557 427 Q N 0.294 120.053 119.800 -0.068 0.000 2.295 427 Q HA 0.540 4.880 4.340 0.001 0.000 0.268 427 Q C -1.262 174.697 176.000 -0.069 0.000 1.010 427 Q CA -0.721 55.044 55.803 -0.063 0.000 0.856 427 Q CB 2.404 31.119 28.738 -0.039 0.000 1.349 427 Q HN 0.307 nan 8.270 nan 0.000 0.412 428 V N -0.090 119.782 119.914 -0.070 0.000 3.019 428 V HA 0.792 4.913 4.120 0.001 0.000 0.317 428 V C -1.008 175.076 176.094 -0.016 0.000 1.094 428 V CA -0.815 61.447 62.300 -0.062 0.000 1.000 428 V CB 2.103 33.856 31.823 -0.118 0.000 1.060 428 V HN 0.749 nan 8.190 nan 0.000 0.443 429 K N 2.099 122.502 120.400 0.004 0.000 2.535 429 K HA 0.612 4.933 4.320 0.001 0.000 0.250 429 K C -1.311 175.260 176.600 -0.048 0.000 0.948 429 K CA -0.557 55.755 56.287 0.043 0.000 0.796 429 K CB 2.380 34.962 32.500 0.138 0.000 1.216 429 K HN 0.722 nan 8.250 nan 0.000 0.432 430 I N 1.794 122.335 120.570 -0.049 0.000 2.556 430 I HA 0.056 4.227 4.170 0.001 0.000 0.284 430 I C 1.209 177.274 176.117 -0.086 0.000 1.114 430 I CA 0.561 61.764 61.300 -0.162 0.000 1.418 430 I CB 1.008 38.934 38.000 -0.123 0.000 1.394 430 I HN 0.946 nan 8.210 nan 0.000 0.552 431 G N 3.746 112.305 108.800 -0.402 0.000 2.692 431 G HA2 -0.014 3.947 3.960 0.001 0.000 0.201 431 G HA3 -0.014 3.947 3.960 0.001 0.000 0.201 431 G C -0.023 174.873 174.900 -0.007 0.000 1.063 431 G CA 0.059 45.004 45.100 -0.258 0.000 0.790 431 G HN 0.554 nan 8.290 nan 0.000 0.599 432 D N -0.112 120.121 120.400 -0.279 0.000 2.453 432 D HA 0.389 5.029 4.640 0.001 0.000 0.238 432 D C -0.677 175.445 176.300 -0.296 0.000 1.088 432 D CA -1.011 52.916 54.000 -0.120 0.000 0.854 432 D CB 0.814 41.550 40.800 -0.107 0.000 1.076 432 D HN -0.000 nan 8.370 nan 0.000 0.533 433 F N 1.598 121.526 119.950 -0.037 0.000 2.668 433 F HA 0.303 4.831 4.527 0.001 0.000 0.297 433 F C 2.147 177.904 175.800 -0.072 0.000 1.124 433 F CA -0.455 57.513 58.000 -0.053 0.000 1.353 433 F CB 0.824 39.795 39.000 -0.049 0.000 0.992 433 F HN 0.529 nan 8.300 nan 0.000 0.524 434 G N -0.010 108.791 108.800 0.001 0.000 2.448 434 G HA2 -0.167 3.794 3.960 0.001 0.000 0.219 434 G HA3 -0.167 3.794 3.960 0.001 0.000 0.219 434 G C 1.437 176.264 174.900 -0.123 0.000 1.127 434 G CA 0.566 45.616 45.100 -0.083 0.000 0.766 434 G HN 0.399 nan 8.290 nan 0.000 0.552 435 L N 0.584 121.748 121.223 -0.099 0.000 2.667 435 L HA 0.296 4.637 4.340 0.001 0.000 0.232 435 L C 0.946 177.803 176.870 -0.021 0.000 1.138 435 L CA -0.472 54.321 54.840 -0.079 0.000 0.921 435 L CB 0.658 42.668 42.059 -0.081 0.000 1.180 435 L HN 0.008 nan 8.230 nan 0.000 0.487 436 V N 0.218 120.144 119.914 0.021 0.000 2.788 436 V HA 0.040 4.160 4.120 0.001 0.000 0.307 436 V C 0.422 176.548 176.094 0.052 0.000 1.069 436 V CA 1.066 63.416 62.300 0.083 0.000 1.173 436 V CB 1.306 33.266 31.823 0.228 0.000 0.925 436 V HN 0.313 nan 8.190 nan 0.000 0.492 437 T N 3.323 117.911 114.554 0.056 0.000 2.762 437 T HA 0.428 4.779 4.350 0.001 0.000 0.301 437 T C -0.473 174.241 174.700 0.024 0.000 1.299 437 T CA 0.054 62.175 62.100 0.035 0.000 1.005 437 T CB 1.601 70.494 68.868 0.041 0.000 1.377 437 T HN 1.198 nan 8.240 nan 0.000 0.504 438 S N 1.546 117.248 115.700 0.002 0.000 2.562 438 S HA 0.186 4.657 4.470 0.001 0.000 0.281 438 S C 1.387 175.976 174.600 -0.018 0.000 1.333 438 S CA -0.350 57.841 58.200 -0.014 0.000 1.052 438 S CB 0.679 63.864 63.200 -0.025 0.000 0.884 438 S HN 0.704 nan 8.310 nan 0.000 0.506 439 L N 3.091 124.293 121.223 -0.034 0.000 2.093 439 L HA 0.152 4.492 4.340 0.001 0.000 0.208 439 L C 1.564 178.402 176.870 -0.054 0.000 1.085 439 L CA 2.099 56.904 54.840 -0.057 0.000 0.755 439 L CB -1.448 40.560 42.059 -0.085 0.000 0.904 439 L HN 0.902 nan 8.230 nan 0.000 0.435 440 K N 1.437 121.808 120.400 -0.049 0.000 2.453 440 K HA 0.039 4.360 4.320 0.001 0.000 0.280 440 K C -0.038 176.526 176.600 -0.060 0.000 1.045 440 K CA 0.490 56.747 56.287 -0.050 0.000 1.059 440 K CB -1.127 31.347 32.500 -0.044 0.000 0.901 440 K HN 0.568 nan 8.250 nan 0.000 0.475 441 N N 1.834 120.494 118.700 -0.067 0.000 2.520 441 N HA 0.085 4.826 4.740 0.001 0.000 0.273 441 N C -0.019 175.434 175.510 -0.096 0.000 1.155 441 N CA -0.377 52.615 53.050 -0.097 0.000 0.967 441 N CB 1.535 39.967 38.487 -0.091 0.000 1.092 441 N HN 0.576 nan 8.380 nan 0.000 0.457 442 D N 2.054 122.379 120.400 -0.124 0.000 2.262 442 D HA 0.166 4.807 4.640 0.001 0.000 0.212 442 D C 1.113 177.352 176.300 -0.102 0.000 0.964 442 D CA 1.298 55.237 54.000 -0.102 0.000 0.875 442 D CB -0.100 40.638 40.800 -0.103 0.000 0.996 442 D HN 0.806 nan 8.370 nan 0.000 0.497 443 G N -0.163 108.554 108.800 -0.138 0.000 2.234 443 G HA2 -0.301 3.660 3.960 0.001 0.000 0.260 443 G HA3 -0.301 3.660 3.960 0.001 0.000 0.260 443 G C 0.881 175.710 174.900 -0.118 0.000 0.987 443 G CA 0.995 46.023 45.100 -0.119 0.000 0.625 443 G HN 0.688 nan 8.290 nan 0.000 0.532 444 K N 0.961 121.288 120.400 -0.122 0.000 3.135 444 K HA 0.632 4.953 4.320 0.001 0.000 0.210 444 K C 1.010 177.532 176.600 -0.129 0.000 1.176 444 K CA -0.071 56.154 56.287 -0.102 0.000 1.064 444 K CB 0.022 32.482 32.500 -0.067 0.000 1.009 444 K HN 0.442 nan 8.250 nan 0.000 0.472 448 S N 1.740 117.487 115.700 0.077 0.000 2.549 448 S HA 0.287 4.757 4.470 0.001 0.000 0.279 448 S C -0.167 174.466 174.600 0.056 0.000 1.321 448 S CA -0.406 57.830 58.200 0.060 0.000 1.054 448 S CB 0.673 63.895 63.200 0.037 0.000 0.899 448 S HN 0.569 nan 8.310 nan 0.000 0.497 449 K N 1.587 122.025 120.400 0.064 0.000 2.427 449 K HA 0.762 5.082 4.320 0.001 0.000 0.252 449 K C 0.295 176.940 176.600 0.076 0.000 0.931 449 K CA -0.545 55.785 56.287 0.073 0.000 0.793 449 K CB 1.498 34.058 32.500 0.101 0.000 1.211 449 K HN 1.218 nan 8.250 nan 0.000 0.426 450 G N 1.287 110.126 108.800 0.065 0.000 2.418 450 G HA2 -0.176 3.784 3.960 0.001 0.000 0.206 450 G HA3 -0.176 3.784 3.960 0.001 0.000 0.206 450 G C -0.854 174.077 174.900 0.051 0.000 1.202 450 G CA -0.431 44.709 45.100 0.066 0.000 1.061 450 G HN 0.854 nan 8.290 nan 0.000 0.563 451 T N 0.748 115.336 114.554 0.057 0.000 2.834 451 T HA 0.506 4.857 4.350 0.001 0.000 0.298 451 T C 0.970 175.706 174.700 0.060 0.000 0.966 451 T CA -0.141 61.992 62.100 0.054 0.000 1.141 451 T CB 1.470 70.379 68.868 0.067 0.000 0.905 451 T HN 0.600 nan 8.240 nan 0.000 0.535 452 L N 1.829 123.077 121.223 0.041 0.000 2.616 452 L HA 0.352 4.693 4.340 0.001 0.000 0.229 452 L C 2.385 179.278 176.870 0.039 0.000 1.110 452 L CA 0.487 55.349 54.840 0.036 0.000 0.884 452 L CB -1.197 40.873 42.059 0.018 0.000 1.115 452 L HN 0.654 nan 8.230 nan 0.000 0.481 453 R N -0.411 120.093 120.500 0.008 0.000 2.103 453 R HA -0.214 4.127 4.340 0.001 0.000 0.242 453 R C 1.403 177.618 176.300 -0.140 0.000 1.142 453 R CA 2.065 58.093 56.100 -0.121 0.000 0.960 453 R CB -0.103 30.009 30.300 -0.314 0.000 0.858 453 R HN 0.308 nan 8.270 nan 0.000 0.439 454 Y N -1.039 119.332 120.300 0.118 0.000 2.458 454 Y HA 0.256 4.807 4.550 0.001 0.000 0.256 454 Y C 0.416 176.410 175.900 0.156 0.000 1.159 454 Y CA -0.484 57.719 58.100 0.172 0.000 1.261 454 Y CB 0.351 38.884 38.460 0.122 0.000 1.119 454 Y HN -0.054 nan 8.280 nan 0.000 0.524 455 M N 0.838 120.550 119.600 0.186 0.000 2.243 455 M HA 0.122 4.603 4.480 0.001 0.000 0.341 455 M C 0.745 177.025 176.300 -0.034 0.000 1.130 455 M CA -0.175 55.160 55.300 0.060 0.000 1.162 455 M CB 0.694 33.287 32.600 -0.012 0.000 1.497 455 M HN 0.153 nan 8.290 nan 0.000 0.456 456 S N 2.295 117.867 115.700 -0.212 0.000 2.600 456 S HA 0.255 4.725 4.470 0.001 0.000 0.265 456 S C -2.117 172.186 174.600 -0.496 0.000 1.325 456 S CA -1.202 56.575 58.200 -0.705 0.000 1.002 456 S CB 0.446 63.306 63.200 -0.567 0.000 0.921 456 S HN 0.441 nan 8.310 nan 0.000 0.554 457 P HA -0.141 nan 4.420 nan 0.000 0.215 457 P C 1.068 178.268 177.300 -0.167 0.000 1.157 457 P CA 1.532 64.469 63.100 -0.272 0.000 0.874 457 P CB -0.088 31.473 31.700 -0.232 0.000 0.790 458 E N -0.154 119.952 120.200 -0.157 0.000 2.058 458 E HA -0.228 4.123 4.350 0.001 0.000 0.194 458 E C 2.175 178.773 176.600 -0.004 0.000 0.997 458 E CA 1.110 57.484 56.400 -0.043 0.000 0.801 458 E CB -1.267 28.441 29.700 0.013 0.000 0.746 458 E HN 0.352 nan 8.360 nan 0.000 0.450 459 Q N 0.142 119.842 119.800 -0.167 0.000 2.197 459 Q HA -0.189 4.152 4.340 0.001 0.000 0.207 459 Q C 2.045 178.014 176.000 -0.052 0.000 0.984 459 Q CA 1.371 57.014 55.803 -0.266 0.000 0.869 459 Q CB -0.100 28.339 28.738 -0.498 0.000 0.906 459 Q HN 0.375 nan 8.270 nan 0.000 0.426 460 I N -0.206 120.327 120.570 -0.061 0.000 2.277 460 I HA -0.192 3.978 4.170 0.001 0.000 0.243 460 I C 2.021 178.144 176.117 0.011 0.000 1.094 460 I CA 1.354 62.642 61.300 -0.021 0.000 1.393 460 I CB 0.023 38.000 38.000 -0.037 0.000 1.078 460 I HN 0.170 nan 8.210 nan 0.000 0.417 461 S N -1.207 114.496 115.700 0.006 0.000 2.540 461 S HA 0.208 4.679 4.470 0.001 0.000 0.218 461 S C 0.607 175.224 174.600 0.028 0.000 0.977 461 S CA -0.211 57.997 58.200 0.012 0.000 0.918 461 S CB -0.118 63.080 63.200 -0.004 0.000 0.806 461 S HN 0.409 nan 8.310 nan 0.000 0.496 462 S N 0.451 116.186 115.700 0.059 0.000 2.651 462 S HA 0.495 4.966 4.470 0.001 0.000 0.279 462 S C -0.597 174.055 174.600 0.087 0.000 1.148 462 S CA -0.821 57.415 58.200 0.061 0.000 0.837 462 S CB 1.435 64.668 63.200 0.055 0.000 1.138 462 S HN 0.117 nan 8.310 nan 0.000 0.478 463 Q N -0.038 119.766 119.800 0.007 0.000 2.172 463 Q HA 0.295 4.636 4.340 0.001 0.000 0.217 463 Q C -1.225 174.647 176.000 -0.212 0.000 0.832 463 Q CA 0.004 55.756 55.803 -0.085 0.000 1.010 463 Q CB 0.457 29.155 28.738 -0.067 0.000 1.133 463 Q HN 0.690 nan 8.270 nan 0.000 0.489 464 D N 0.911 121.231 120.400 -0.132 0.000 2.446 464 D HA 0.259 4.899 4.640 0.001 0.000 0.251 464 D C -1.450 174.820 176.300 -0.050 0.000 1.137 464 D CA -0.438 53.476 54.000 -0.144 0.000 0.890 464 D CB 0.362 41.127 40.800 -0.059 0.000 1.071 464 D HN 0.044 nan 8.370 nan 0.000 0.528 465 Y N 0.602 120.880 120.300 -0.036 0.000 2.677 465 Y HA 0.760 5.311 4.550 0.001 0.000 0.334 465 Y C -0.070 175.801 175.900 -0.048 0.000 1.196 465 Y CA -1.219 56.856 58.100 -0.041 0.000 1.059 465 Y CB 0.690 39.124 38.460 -0.042 0.000 1.315 465 Y HN 0.185 nan 8.280 nan 0.000 0.455 466 G N 0.872 109.811 108.800 0.231 0.000 3.356 466 G HA2 0.275 4.236 3.960 0.001 0.000 0.178 466 G HA3 0.275 4.236 3.960 0.001 0.000 0.178 466 G C -0.096 174.835 174.900 0.052 0.000 1.130 466 G CA -0.434 44.728 45.100 0.104 0.000 0.800 466 G HN 0.868 nan 8.290 nan 0.000 0.669 467 K N 0.356 120.703 120.400 -0.089 0.000 2.432 467 K HA 0.117 4.438 4.320 0.001 0.000 0.196 467 K C 1.565 178.133 176.600 -0.054 0.000 1.038 467 K CA 1.567 57.712 56.287 -0.237 0.000 0.986 467 K CB 0.052 32.187 32.500 -0.609 0.000 0.782 467 K HN 0.315 nan 8.250 nan 0.000 0.485 468 E N 1.378 121.578 120.200 -0.000 0.000 2.204 468 E HA -0.120 4.230 4.350 0.001 0.000 0.195 468 E C 1.877 178.508 176.600 0.052 0.000 0.990 468 E CA 0.866 57.292 56.400 0.044 0.000 0.821 468 E CB -0.402 29.319 29.700 0.035 0.000 0.750 468 E HN 0.046 nan 8.360 nan 0.000 0.477 469 V N 1.872 121.778 119.914 -0.014 0.000 2.278 469 V HA -0.324 3.797 4.120 0.001 0.000 0.251 469 V C 1.509 177.623 176.094 0.033 0.000 1.062 469 V CA 2.330 64.583 62.300 -0.079 0.000 1.038 469 V CB -0.412 31.248 31.823 -0.272 0.000 0.646 469 V HN 0.271 nan 8.190 nan 0.000 0.447 470 D N -0.695 119.755 120.400 0.082 0.000 2.149 470 D HA -0.082 4.559 4.640 0.001 0.000 0.201 470 D C 1.993 178.369 176.300 0.126 0.000 0.972 470 D CA 0.736 54.810 54.000 0.123 0.000 0.835 470 D CB -0.242 40.705 40.800 0.246 0.000 0.966 470 D HN 0.220 nan 8.370 nan 0.000 0.476 471 L N 0.195 121.509 121.223 0.151 0.000 2.012 471 L HA -0.194 4.146 4.340 0.001 0.000 0.210 471 L C 2.299 179.242 176.870 0.123 0.000 1.073 471 L CA 1.412 56.326 54.840 0.123 0.000 0.748 471 L CB -1.442 40.686 42.059 0.115 0.000 0.891 471 L HN 0.132 nan 8.230 nan 0.000 0.431 472 Y N 0.263 120.575 120.300 0.020 0.000 2.128 472 Y HA -0.309 4.242 4.550 0.001 0.000 0.284 472 Y C 2.446 178.366 175.900 0.033 0.000 1.154 472 Y CA 1.893 59.996 58.100 0.006 0.000 1.149 472 Y CB -0.317 38.135 38.460 -0.014 0.000 0.976 472 Y HN 0.152 nan 8.280 nan 0.000 0.505 473 A N 0.286 123.246 122.820 0.232 0.000 1.917 473 A HA -0.229 4.092 4.320 0.001 0.000 0.219 473 A C 2.296 179.950 177.584 0.116 0.000 1.182 473 A CA 2.049 54.201 52.037 0.191 0.000 0.633 473 A CB -1.248 17.849 19.000 0.162 0.000 0.819 473 A HN 0.585 nan 8.150 nan 0.000 0.448 474 L N -0.867 120.415 121.223 0.099 0.000 2.083 474 L HA -0.159 4.182 4.340 0.001 0.000 0.209 474 L C 2.815 179.777 176.870 0.154 0.000 1.083 474 L CA 1.090 56.038 54.840 0.180 0.000 0.752 474 L CB -0.805 41.356 42.059 0.171 0.000 0.899 474 L HN 0.518 nan 8.230 nan 0.000 0.433 475 G N -0.106 108.671 108.800 -0.039 0.000 2.422 475 G HA2 -0.195 3.765 3.960 0.001 0.000 0.218 475 G HA3 -0.195 3.765 3.960 0.001 0.000 0.218 475 G C 1.632 176.361 174.900 -0.284 0.000 1.146 475 G CA 0.453 45.427 45.100 -0.209 0.000 0.769 475 G HN 0.230 nan 8.290 nan 0.000 0.547 476 L N -0.121 120.951 121.223 -0.252 0.000 2.072 476 L HA 0.086 4.427 4.340 0.001 0.000 0.205 476 L C 2.806 179.664 176.870 -0.020 0.000 1.079 476 L CA 0.500 55.180 54.840 -0.266 0.000 0.752 476 L CB -0.267 41.724 42.059 -0.112 0.000 0.906 476 L HN 0.176 nan 8.230 nan 0.000 0.436 477 I N -0.523 120.139 120.570 0.155 0.000 2.226 477 I HA -0.305 3.866 4.170 0.001 0.000 0.245 477 I C 2.468 178.662 176.117 0.128 0.000 1.100 477 I CA 0.957 62.395 61.300 0.231 0.000 1.374 477 I CB -0.151 37.986 38.000 0.227 0.000 1.057 477 I HN 0.219 nan 8.210 nan 0.000 0.413 478 L N 1.282 122.457 121.223 -0.081 0.000 1.989 478 L HA -0.181 4.160 4.340 0.001 0.000 0.211 478 L C 2.611 179.409 176.870 -0.121 0.000 1.071 478 L CA 2.255 56.852 54.840 -0.404 0.000 0.749 478 L CB -0.914 40.610 42.059 -0.892 0.000 0.890 478 L HN 0.199 nan 8.230 nan 0.000 0.431 479 A N -0.814 121.919 122.820 -0.145 0.000 1.917 479 A HA -0.325 3.996 4.320 0.001 0.000 0.219 479 A C 2.361 180.190 177.584 0.407 0.000 1.182 479 A CA 2.176 54.220 52.037 0.011 0.000 0.633 479 A CB -0.817 17.985 19.000 -0.331 0.000 0.819 479 A HN 0.680 nan 8.150 nan 0.000 0.448 480 E N -0.443 119.939 120.200 0.305 0.000 2.158 480 E HA -0.051 4.300 4.350 0.001 0.000 0.191 480 E C 1.912 178.756 176.600 0.407 0.000 0.982 480 E CA 0.526 57.222 56.400 0.493 0.000 0.823 480 E CB -0.179 29.843 29.700 0.537 0.000 0.766 480 E HN 0.619 nan 8.360 nan 0.000 0.468 481 L N 0.616 122.033 121.223 0.324 0.000 2.083 481 L HA -0.176 4.165 4.340 0.001 0.000 0.209 481 L C 2.348 179.392 176.870 0.291 0.000 1.083 481 L CA 0.923 55.951 54.840 0.314 0.000 0.752 481 L CB -0.204 42.004 42.059 0.248 0.000 0.899 481 L HN 0.279 nan 8.230 nan 0.000 0.433 482 L N -1.772 119.636 121.223 0.307 0.000 2.418 482 L HA -0.033 4.307 4.340 0.001 0.000 0.218 482 L C 0.429 177.440 176.870 0.235 0.000 1.125 482 L CA 0.057 55.075 54.840 0.297 0.000 0.835 482 L CB -0.216 42.098 42.059 0.425 0.000 0.953 482 L HN 0.237 nan 8.230 nan 0.000 0.454 483 H N -0.431 118.717 119.070 0.130 0.000 2.727 483 H HA 0.348 4.904 4.556 0.001 0.000 0.330 483 H C -0.943 174.350 175.328 -0.059 0.000 0.986 483 H CA -0.787 55.200 56.048 -0.102 0.000 1.251 483 H CB 1.193 30.747 29.762 -0.347 0.000 1.493 483 H HN -0.287 nan 8.280 nan 0.000 0.515 484 V N 6.005 125.655 119.914 -0.441 0.000 2.415 484 V HA 0.060 4.181 4.120 0.001 0.000 0.267 484 V C 0.245 175.964 176.094 -0.625 0.000 1.042 484 V CA -0.276 61.793 62.300 -0.385 0.000 1.000 484 V CB -0.323 31.353 31.823 -0.245 0.000 1.015 484 V HN 0.850 nan 8.190 nan 0.000 0.478 485 C N 4.928 123.995 119.300 -0.387 0.000 2.369 485 C HA 0.290 4.751 4.460 0.001 0.000 0.358 485 C C 1.487 176.390 174.990 -0.145 0.000 1.274 485 C CA -0.684 58.173 59.018 -0.268 0.000 1.935 485 C CB 0.266 27.975 27.740 -0.051 0.000 2.431 485 C HN 0.838 nan 8.230 nan 0.000 0.545 486 D N 0.909 121.233 120.400 -0.126 0.000 2.354 486 D HA 0.020 4.661 4.640 0.001 0.000 0.209 486 D C 0.812 177.095 176.300 -0.028 0.000 1.015 486 D CA 0.785 54.737 54.000 -0.080 0.000 0.867 486 D CB 0.352 41.101 40.800 -0.084 0.000 0.933 486 D HN 0.753 nan 8.370 nan 0.000 0.520 487 T N -3.393 111.161 114.554 0.000 0.000 2.933 487 T HA 0.586 4.937 4.350 0.001 0.000 0.305 487 T C 0.987 175.746 174.700 0.098 0.000 1.092 487 T CA -0.536 61.598 62.100 0.057 0.000 1.008 487 T CB 2.320 71.241 68.868 0.087 0.000 1.102 487 T HN -0.157 nan 8.240 nan 0.000 0.469 488 A N 2.155 125.042 122.820 0.111 0.000 1.948 488 A HA 0.003 4.324 4.320 0.001 0.000 0.220 488 A C 1.859 179.571 177.584 0.212 0.000 1.177 488 A CA 1.437 53.549 52.037 0.125 0.000 0.636 488 A CB -1.089 17.960 19.000 0.081 0.000 0.815 488 A HN 0.849 nan 8.150 nan 0.000 0.449 489 F N 0.954 120.926 119.950 0.036 0.000 2.063 489 F HA -0.224 4.304 4.527 0.001 0.000 0.298 489 F C 2.153 177.998 175.800 0.074 0.000 1.109 489 F CA 2.137 60.164 58.000 0.044 0.000 1.212 489 F CB -1.015 38.003 39.000 0.030 0.000 0.973 489 F HN 0.532 nan 8.300 nan 0.000 0.480 490 E N -0.744 119.539 120.200 0.140 0.000 2.058 490 E HA -0.207 4.143 4.350 0.001 0.000 0.194 490 E C 2.050 178.782 176.600 0.219 0.000 0.997 490 E CA 2.086 58.509 56.400 0.038 0.000 0.801 490 E CB -0.160 29.521 29.700 -0.033 0.000 0.746 490 E HN 0.402 nan 8.360 nan 0.000 0.450 491 T N 0.063 114.770 114.554 0.255 0.000 2.665 491 T HA -0.236 4.115 4.350 0.001 0.000 0.268 491 T C 1.997 176.954 174.700 0.428 0.000 1.035 491 T CA 1.533 63.874 62.100 0.402 0.000 1.151 491 T CB -0.527 68.496 68.868 0.258 0.000 0.862 491 T HN 0.143 nan 8.240 nan 0.000 0.438 492 S N 0.551 116.417 115.700 0.276 0.000 2.359 492 S HA -0.177 4.294 4.470 0.001 0.000 0.223 492 S C 2.108 176.883 174.600 0.291 0.000 1.039 492 S CA 1.213 59.550 58.200 0.228 0.000 1.042 492 S CB -0.237 63.085 63.200 0.204 0.000 0.915 492 S HN 0.233 nan 8.310 nan 0.000 0.439 493 K N 0.312 120.899 120.400 0.313 0.000 2.147 493 K HA -0.009 4.312 4.320 0.001 0.000 0.205 493 K C 1.765 178.546 176.600 0.301 0.000 1.049 493 K CA 0.797 57.239 56.287 0.258 0.000 0.936 493 K CB -0.829 31.771 32.500 0.167 0.000 0.722 493 K HN 0.508 nan 8.250 nan 0.000 0.446 494 F N 0.881 120.938 119.950 0.179 0.000 2.113 494 F HA -0.129 4.399 4.527 0.001 0.000 0.297 494 F C 1.927 177.798 175.800 0.119 0.000 1.103 494 F CA 0.948 59.042 58.000 0.156 0.000 1.248 494 F CB -0.644 38.501 39.000 0.241 0.000 0.999 494 F HN -0.134 nan 8.300 nan 0.000 0.475 495 F N 0.752 120.700 119.950 -0.004 0.000 2.134 495 F HA -0.188 4.340 4.527 0.001 0.000 0.299 495 F C 2.547 178.295 175.800 -0.086 0.000 1.097 495 F CA 1.944 59.850 58.000 -0.156 0.000 1.264 495 F CB -1.355 37.564 39.000 -0.136 0.000 1.001 495 F HN -0.103 nan 8.300 nan 0.000 0.479 496 T N -0.531 114.121 114.554 0.163 0.000 2.635 496 T HA -0.245 4.106 4.350 0.001 0.000 0.267 496 T C 1.514 176.240 174.700 0.044 0.000 1.040 496 T CA 1.807 63.966 62.100 0.099 0.000 1.156 496 T CB -0.514 68.423 68.868 0.115 0.000 0.863 496 T HN 0.133 nan 8.240 nan 0.000 0.430 497 D N 1.083 121.511 120.400 0.047 0.000 2.116 497 D HA -0.064 4.577 4.640 0.001 0.000 0.193 497 D C 2.111 178.374 176.300 -0.062 0.000 0.998 497 D CA 0.920 54.932 54.000 0.020 0.000 0.836 497 D CB -0.495 40.356 40.800 0.085 0.000 0.951 497 D HN 0.310 nan 8.370 nan 0.000 0.449 498 L N 0.008 121.115 121.223 -0.194 0.000 2.141 498 L HA -0.061 4.280 4.340 0.001 0.000 0.209 498 L C 2.340 179.110 176.870 -0.167 0.000 1.094 498 L CA 0.894 55.554 54.840 -0.299 0.000 0.763 498 L CB -0.176 41.507 42.059 -0.627 0.000 0.908 498 L HN -0.058 nan 8.230 nan 0.000 0.437 499 R N -0.349 120.107 120.500 -0.074 0.000 2.307 499 R HA -0.052 4.289 4.340 0.001 0.000 0.199 499 R C 0.336 176.659 176.300 0.039 0.000 1.000 499 R CA 0.490 56.615 56.100 0.043 0.000 1.023 499 R CB 0.017 30.362 30.300 0.075 0.000 0.908 499 R HN 0.279 nan 8.270 nan 0.000 0.473 500 D N -0.936 119.468 120.400 0.007 0.000 2.440 500 D HA 0.150 4.791 4.640 0.001 0.000 0.216 500 D C 0.910 177.211 176.300 0.002 0.000 1.150 500 D CA 0.314 54.321 54.000 0.012 0.000 0.832 500 D CB 1.142 41.952 40.800 0.016 0.000 0.992 500 D HN 0.275 nan 8.370 nan 0.000 0.502 501 G N 1.090 109.881 108.800 -0.015 0.000 2.179 501 G HA2 -0.303 3.658 3.960 0.001 0.000 0.260 501 G HA3 -0.303 3.658 3.960 0.001 0.000 0.260 501 G C 0.338 175.219 174.900 -0.031 0.000 0.977 501 G CA -0.209 44.876 45.100 -0.025 0.000 0.641 501 G HN 0.383 nan 8.290 nan 0.000 0.533 502 I N 2.278 122.833 120.570 -0.024 0.000 2.363 502 I HA 0.280 4.450 4.170 0.001 0.000 0.292 502 I C 0.217 176.331 176.117 -0.005 0.000 1.075 502 I CA -0.460 60.837 61.300 -0.005 0.000 1.333 502 I CB 0.635 38.644 38.000 0.014 0.000 1.415 502 I HN -0.068 nan 8.210 nan 0.000 0.502 503 I N 5.841 126.416 120.570 0.009 0.000 2.359 503 I HA 0.152 4.323 4.170 0.001 0.000 0.284 503 I C 0.706 176.909 176.117 0.144 0.000 1.018 503 I CA -0.290 61.036 61.300 0.043 0.000 1.173 503 I CB 0.847 38.818 38.000 -0.049 0.000 1.326 503 I HN 0.511 nan 8.210 nan 0.000 0.462 504 S N 4.234 120.073 115.700 0.232 0.000 2.553 504 S HA -0.099 4.372 4.470 0.001 0.000 0.293 504 S C 1.050 175.724 174.600 0.122 0.000 1.296 504 S CA 0.170 58.455 58.200 0.143 0.000 1.046 504 S CB 0.353 63.583 63.200 0.050 0.000 0.810 504 S HN 0.522 nan 8.310 nan 0.000 0.505 505 D N 2.820 123.224 120.400 0.007 0.000 2.371 505 D HA -0.040 4.601 4.640 0.001 0.000 0.221 505 D C 1.627 177.875 176.300 -0.087 0.000 0.986 505 D CA 0.951 54.941 54.000 -0.017 0.000 0.899 505 D CB -0.385 40.396 40.800 -0.031 0.000 0.902 505 D HN 0.749 nan 8.370 nan 0.000 0.530 506 I N -2.261 118.178 120.570 -0.218 0.000 2.454 506 I HA -0.096 4.075 4.170 0.001 0.000 0.254 506 I C 0.440 176.333 176.117 -0.373 0.000 1.156 506 I CA 0.701 61.784 61.300 -0.361 0.000 1.433 506 I CB -0.705 36.942 38.000 -0.590 0.000 1.082 506 I HN -0.313 nan 8.210 nan 0.000 0.432 507 F N 3.011 122.906 119.950 -0.091 0.000 2.412 507 F HA 0.322 4.850 4.527 0.001 0.000 0.348 507 F C 0.948 176.692 175.800 -0.094 0.000 1.102 507 F CA -1.188 56.761 58.000 -0.085 0.000 1.196 507 F CB 0.038 39.000 39.000 -0.064 0.000 1.144 507 F HN 0.147 nan 8.300 nan 0.000 0.541 508 D N 1.112 121.542 120.400 0.051 0.000 2.414 508 D HA 0.114 4.755 4.640 0.001 0.000 0.259 508 D C 1.093 177.380 176.300 -0.021 0.000 1.269 508 D CA -0.478 53.507 54.000 -0.024 0.000 1.028 508 D CB 0.588 41.334 40.800 -0.091 0.000 1.093 508 D HN 0.297 nan 8.370 nan 0.000 0.545 509 K N -0.244 120.133 120.400 -0.039 0.000 2.009 509 K HA -0.165 4.156 4.320 0.001 0.000 0.210 509 K C 1.780 178.372 176.600 -0.014 0.000 1.049 509 K CA 1.814 58.090 56.287 -0.019 0.000 0.929 509 K CB -0.176 32.315 32.500 -0.015 0.000 0.714 509 K HN 0.456 nan 8.250 nan 0.000 0.440 510 K N 0.247 120.612 120.400 -0.058 0.000 2.044 510 K HA -0.217 4.103 4.320 0.001 0.000 0.210 510 K C 2.184 178.831 176.600 0.077 0.000 1.049 510 K CA 2.078 58.366 56.287 0.001 0.000 0.927 510 K CB -0.256 32.104 32.500 -0.233 0.000 0.713 510 K HN 0.286 nan 8.250 nan 0.000 0.443 511 E N 1.083 121.217 120.200 -0.110 0.000 2.047 511 E HA -0.130 4.221 4.350 0.001 0.000 0.191 511 E C 2.008 178.588 176.600 -0.033 0.000 0.987 511 E CA 1.070 57.450 56.400 -0.034 0.000 0.799 511 E CB 0.066 29.725 29.700 -0.068 0.000 0.752 511 E HN 0.219 nan 8.360 nan 0.000 0.449 512 K N 0.045 120.427 120.400 -0.031 0.000 2.032 512 K HA -0.182 4.139 4.320 0.001 0.000 0.209 512 K C 2.549 179.122 176.600 -0.044 0.000 1.048 512 K CA 1.853 58.106 56.287 -0.056 0.000 0.927 512 K CB -0.374 32.128 32.500 0.003 0.000 0.712 512 K HN 0.231 nan 8.250 nan 0.000 0.441 513 T N 0.491 115.052 114.554 0.012 0.000 2.777 513 T HA -0.124 4.227 4.350 0.001 0.000 0.266 513 T C 1.924 176.637 174.700 0.022 0.000 1.040 513 T CA 0.952 63.065 62.100 0.022 0.000 1.141 513 T CB -0.192 68.701 68.868 0.043 0.000 0.868 513 T HN 0.114 nan 8.240 nan 0.000 0.444 514 L N 0.806 122.069 121.223 0.067 0.000 2.017 514 L HA 0.164 4.505 4.340 0.001 0.000 0.208 514 L C 2.432 179.270 176.870 -0.054 0.000 1.073 514 L CA 1.624 56.484 54.840 0.034 0.000 0.745 514 L CB -0.799 41.321 42.059 0.101 0.000 0.894 514 L HN 0.350 nan 8.230 nan 0.000 0.432 515 L N -0.993 120.159 121.223 -0.117 0.000 2.046 515 L HA -0.203 4.137 4.340 0.001 0.000 0.208 515 L C 2.736 179.497 176.870 -0.182 0.000 1.077 515 L CA 1.167 55.870 54.840 -0.229 0.000 0.747 515 L CB -0.678 41.137 42.059 -0.406 0.000 0.896 515 L HN 0.395 nan 8.230 nan 0.000 0.432 516 Q N 0.196 119.922 119.800 -0.124 0.000 2.124 516 Q HA -0.225 4.116 4.340 0.001 0.000 0.202 516 Q C 2.216 178.185 176.000 -0.052 0.000 0.977 516 Q CA 1.463 57.217 55.803 -0.081 0.000 0.850 516 Q CB -0.074 28.634 28.738 -0.049 0.000 0.901 516 Q HN 0.527 nan 8.270 nan 0.000 0.429 517 K N 0.401 120.777 120.400 -0.040 0.000 2.025 517 K HA -0.074 4.247 4.320 0.001 0.000 0.207 517 K C 2.229 178.820 176.600 -0.016 0.000 1.049 517 K CA 0.859 57.136 56.287 -0.017 0.000 0.933 517 K CB -0.108 32.387 32.500 -0.008 0.000 0.714 517 K HN 0.124 nan 8.250 nan 0.000 0.438 518 L N 0.492 121.685 121.223 -0.050 0.000 2.141 518 L HA -0.148 4.193 4.340 0.001 0.000 0.209 518 L C 1.542 178.360 176.870 -0.086 0.000 1.094 518 L CA 0.505 55.311 54.840 -0.056 0.000 0.763 518 L CB -0.091 41.909 42.059 -0.098 0.000 0.908 518 L HN 0.130 nan 8.230 nan 0.000 0.437 519 L N -0.773 120.361 121.223 -0.147 0.000 2.611 519 L HA 0.145 4.486 4.340 0.001 0.000 0.229 519 L C 1.173 178.111 176.870 0.113 0.000 1.137 519 L CA 0.421 55.162 54.840 -0.165 0.000 0.901 519 L CB -0.813 41.071 42.059 -0.292 0.000 1.098 519 L HN 0.022 nan 8.230 nan 0.000 0.456 520 S N -0.112 115.641 115.700 0.089 0.000 2.549 520 S HA 0.007 4.478 4.470 0.001 0.000 0.286 520 S C 1.499 176.169 174.600 0.117 0.000 1.314 520 S CA -0.168 58.081 58.200 0.082 0.000 1.062 520 S CB 0.595 63.822 63.200 0.045 0.000 0.865 520 S HN 0.289 nan 8.310 nan 0.000 0.498 521 K N 2.601 123.041 120.400 0.066 0.000 2.362 521 K HA -0.005 4.316 4.320 0.001 0.000 0.200 521 K C 0.067 176.668 176.600 0.000 0.000 1.046 521 K CA 0.794 57.090 56.287 0.016 0.000 0.952 521 K CB -0.039 32.461 32.500 -0.000 0.000 0.753 521 K HN 0.501 nan 8.250 nan 0.000 0.466 522 K N 1.415 121.825 120.400 0.018 0.000 2.284 522 K HA 0.078 4.399 4.320 0.001 0.000 0.287 522 K C -2.032 174.582 176.600 0.023 0.000 1.081 522 K CA -1.636 54.659 56.287 0.013 0.000 0.910 522 K CB 1.175 33.683 32.500 0.013 0.000 1.088 522 K HN -0.219 nan 8.250 nan 0.000 0.478 523 P HA -0.179 nan 4.420 nan 0.000 0.221 523 P C 0.053 177.370 177.300 0.027 0.000 1.145 523 P CA 1.144 64.259 63.100 0.025 0.000 0.795 523 P CB 0.347 32.058 31.700 0.017 0.000 0.775 524 E N -1.027 119.185 120.200 0.019 0.000 2.299 524 E HA -0.085 4.266 4.350 0.001 0.000 0.193 524 E C 1.382 177.992 176.600 0.017 0.000 0.998 524 E CA 0.695 57.104 56.400 0.015 0.000 0.851 524 E CB -0.713 28.993 29.700 0.010 0.000 0.795 524 E HN 0.233 nan 8.360 nan 0.000 0.492 525 D N 0.558 120.970 120.400 0.020 0.000 2.348 525 D HA -0.028 4.613 4.640 0.001 0.000 0.216 525 D C 0.093 176.405 176.300 0.021 0.000 0.970 525 D CA 0.440 54.451 54.000 0.019 0.000 0.889 525 D CB 0.086 40.898 40.800 0.019 0.000 0.912 525 D HN 0.067 nan 8.370 nan 0.000 0.524 526 R N 1.930 122.449 120.500 0.032 0.000 2.267 526 R HA 0.223 4.564 4.340 0.001 0.000 0.319 526 R C -2.229 174.088 176.300 0.029 0.000 1.067 526 R CA -1.362 54.760 56.100 0.037 0.000 0.936 526 R CB 0.729 31.068 30.300 0.065 0.000 1.006 526 R HN 0.019 nan 8.270 nan 0.000 0.452 527 P HA -0.018 nan 4.420 nan 0.000 0.271 527 P C -1.004 176.309 177.300 0.022 0.000 1.216 527 P CA -0.395 62.712 63.100 0.012 0.000 0.776 527 P CB 0.581 32.279 31.700 -0.004 0.000 0.881 528 N N 0.597 119.310 118.700 0.022 0.000 2.379 528 N HA 0.033 4.774 4.740 0.001 0.000 0.260 528 N C 1.128 176.643 175.510 0.010 0.000 1.254 528 N CA -0.238 52.835 53.050 0.039 0.000 0.958 528 N CB -1.068 37.449 38.487 0.049 0.000 1.208 528 N HN 0.396 nan 8.380 nan 0.000 0.532 529 T N -3.567 110.988 114.554 0.002 0.000 2.881 529 T HA -0.113 4.237 4.350 0.001 0.000 0.270 529 T C 1.637 176.301 174.700 -0.059 0.000 1.068 529 T CA 1.231 63.294 62.100 -0.061 0.000 1.131 529 T CB -0.673 68.120 68.868 -0.126 0.000 0.871 529 T HN 0.395 nan 8.240 nan 0.000 0.479 530 S N 1.417 117.098 115.700 -0.032 0.000 2.351 530 S HA -0.153 4.318 4.470 0.001 0.000 0.220 530 S C 2.029 176.604 174.600 -0.042 0.000 1.035 530 S CA 1.612 59.794 58.200 -0.031 0.000 1.031 530 S CB -0.463 62.728 63.200 -0.015 0.000 0.928 530 S HN 0.725 nan 8.310 nan 0.000 0.433 531 E N 0.526 120.705 120.200 -0.036 0.000 2.077 531 E HA -0.134 4.217 4.350 0.001 0.000 0.193 531 E C 2.004 178.557 176.600 -0.078 0.000 0.989 531 E CA 1.070 57.442 56.400 -0.046 0.000 0.800 531 E CB -0.189 29.493 29.700 -0.030 0.000 0.746 531 E HN 0.494 nan 8.360 nan 0.000 0.452 532 I N 0.646 121.173 120.570 -0.072 0.000 2.163 532 I HA -0.290 3.881 4.170 0.001 0.000 0.243 532 I C 2.271 178.305 176.117 -0.137 0.000 1.085 532 I CA 0.575 61.820 61.300 -0.092 0.000 1.347 532 I CB -0.282 37.696 38.000 -0.036 0.000 1.044 532 I HN 0.215 nan 8.210 nan 0.000 0.408 533 L N 0.619 121.773 121.223 -0.115 0.000 2.046 533 L HA -0.164 4.176 4.340 0.001 0.000 0.208 533 L C 2.610 179.415 176.870 -0.109 0.000 1.077 533 L CA 1.726 56.499 54.840 -0.111 0.000 0.747 533 L CB -1.104 40.905 42.059 -0.084 0.000 0.896 533 L HN 0.163 nan 8.230 nan 0.000 0.432 534 R N -1.436 119.006 120.500 -0.097 0.000 2.120 534 R HA -0.122 4.219 4.340 0.001 0.000 0.234 534 R C 2.011 178.228 176.300 -0.138 0.000 1.123 534 R CA 1.707 57.755 56.100 -0.087 0.000 0.975 534 R CB -0.353 29.911 30.300 -0.060 0.000 0.866 534 R HN 0.366 nan 8.270 nan 0.000 0.446 535 T N 1.097 115.516 114.554 -0.226 0.000 2.942 535 T HA 0.024 4.375 4.350 0.001 0.000 0.265 535 T C 1.776 176.053 174.700 -0.704 0.000 1.062 535 T CA 0.658 62.511 62.100 -0.411 0.000 1.139 535 T CB 0.053 68.651 68.868 -0.449 0.000 0.883 535 T HN 0.131 nan 8.240 nan 0.000 0.468 536 L N 0.776 121.693 121.223 -0.509 0.000 2.156 536 L HA -0.058 4.283 4.340 0.001 0.000 0.208 536 L C 2.800 179.615 176.870 -0.092 0.000 1.095 536 L CA 1.005 55.638 54.840 -0.344 0.000 0.770 536 L CB -0.891 41.083 42.059 -0.142 0.000 0.914 536 L HN 0.265 nan 8.230 nan 0.000 0.439 537 T N -0.567 113.937 114.554 -0.083 0.000 2.777 537 T HA -0.119 4.232 4.350 0.001 0.000 0.266 537 T C 2.045 176.767 174.700 0.037 0.000 1.040 537 T CA 1.023 63.119 62.100 -0.007 0.000 1.141 537 T CB -0.093 68.764 68.868 -0.017 0.000 0.868 537 T HN 0.037 nan 8.240 nan 0.000 0.444 538 V N 0.168 120.091 119.914 0.014 0.000 2.343 538 V HA -0.163 3.958 4.120 0.001 0.000 0.247 538 V C 2.242 178.487 176.094 0.253 0.000 1.051 538 V CA 1.325 63.685 62.300 0.099 0.000 1.036 538 V CB -0.668 31.204 31.823 0.082 0.000 0.654 538 V HN 0.567 nan 8.190 nan 0.000 0.451 539 W N 0.670 121.989 121.300 0.032 0.000 2.374 539 W HA -0.083 4.578 4.660 0.002 0.000 0.288 539 W C 2.364 178.903 176.519 0.033 0.000 1.218 539 W CA 0.777 58.143 57.345 0.034 0.000 1.245 539 W CB -0.855 28.630 29.460 0.042 0.000 1.126 539 W HN 0.223 nan 8.180 nan 0.000 0.545 540 K N 0.151 120.708 120.400 0.262 0.000 2.515 540 K HA -0.083 4.238 4.320 0.001 0.000 0.196 540 K C 0.980 177.649 176.600 0.114 0.000 1.038 540 K CA 0.706 57.089 56.287 0.161 0.000 0.967 540 K CB -0.024 32.545 32.500 0.116 0.000 0.780 540 K HN 0.046 nan 8.250 nan 0.000 0.483 541 K N 0.000 120.471 120.400 0.118 0.000 2.780 541 K HA 0.000 4.321 4.320 0.001 0.000 0.191 541 K CA 0.000 56.336 56.287 0.082 0.000 0.838 541 K CB 0.000 32.547 32.500 0.078 0.000 1.064 541 K HN 0.000 nan 8.250 nan 0.000 0.543