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 2b4h_1_B DATA FIRST_RESID 259 DATA SEQUENCE TSLWKEMQYN RDITIRFKFA SSIVKSGGLG YKWSEISFKP ANYQYTYTRD DATA SEQUENCE GEEVTAHTTC SVNGMNDFNF NGGSLPTDFV ISRYEVIKEN SYVYVDYWDD DATA SEQUENCE SQAFRNMVYV RSLAANLNSV ICTGGDYSFA LPVGQWPVMT GGAVSLHSAG DATA SEQUENCE VTLSTQFTDF VSLNSLRFRF RLTVEEPSFS ITRTRVSRLY GLPAANPNNG DATA SEQUENCE KEYYEVAGRF SLISLVPS 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 259 T HA 0.000 nan 4.350 nan 0.000 0.228 259 T C 0.000 174.769 174.700 0.116 0.000 1.109 259 T CA 0.000 62.147 62.100 0.078 0.000 1.349 259 T CB 0.000 68.902 68.868 0.056 0.000 0.612 260 S N 1.512 117.331 115.700 0.198 0.000 2.634 260 S HA 0.789 5.257 4.470 -0.003 0.000 0.296 260 S C -0.875 173.895 174.600 0.283 0.000 1.104 260 S CA -0.916 57.433 58.200 0.248 0.000 0.920 260 S CB 1.145 64.653 63.200 0.514 0.000 1.111 260 S HN 0.543 nan 8.310 nan 0.000 0.493 261 L N 1.747 123.016 121.223 0.077 0.000 2.295 261 L HA 0.589 4.927 4.340 -0.003 0.000 0.285 261 L C -1.359 175.448 176.870 -0.105 0.000 1.035 261 L CA -0.301 54.578 54.840 0.064 0.000 0.806 261 L CB 0.855 42.902 42.059 -0.019 0.000 1.214 261 L HN 0.646 nan 8.230 nan 0.000 0.426 262 W N 2.890 124.197 121.300 0.012 0.000 3.062 262 W HA 0.646 5.305 4.660 -0.002 0.000 0.336 262 W C -0.817 175.714 176.519 0.020 0.000 1.224 262 W CA -0.735 56.624 57.345 0.024 0.000 1.159 262 W CB 1.707 31.176 29.460 0.014 0.000 1.454 262 W HN 0.281 nan 8.180 nan 0.000 0.569 263 K N -0.250 120.313 120.400 0.271 0.000 2.551 263 K HA 0.535 4.853 4.320 -0.003 0.000 0.269 263 K C -1.131 175.565 176.600 0.160 0.000 0.949 263 K CA -1.019 55.364 56.287 0.160 0.000 0.849 263 K CB 2.223 34.774 32.500 0.085 0.000 1.411 263 K HN 0.458 nan 8.250 nan 0.000 0.432 264 E N 2.206 122.468 120.200 0.104 0.000 2.313 264 E HA 0.231 4.580 4.350 -0.003 0.000 0.276 264 E C -0.496 176.122 176.600 0.030 0.000 1.031 264 E CA -0.404 56.047 56.400 0.085 0.000 0.857 264 E CB 0.928 30.660 29.700 0.054 0.000 1.040 264 E HN 0.302 nan 8.360 nan 0.000 0.408 265 M N 2.162 121.768 119.600 0.009 0.000 2.464 265 M HA 0.231 4.709 4.480 -0.003 0.000 0.308 265 M C -0.755 175.387 176.300 -0.264 0.000 1.127 265 M CA -0.626 54.567 55.300 -0.179 0.000 0.913 265 M CB 2.102 34.532 32.600 -0.283 0.000 1.689 265 M HN 0.476 nan 8.290 nan 0.000 0.445 266 Q N 1.866 121.460 119.800 -0.342 0.000 2.322 266 Q HA 0.494 4.833 4.340 -0.003 0.000 0.265 266 Q C -2.051 173.728 176.000 -0.367 0.000 0.985 266 Q CA -0.386 55.285 55.803 -0.220 0.000 0.849 266 Q CB 1.569 30.250 28.738 -0.094 0.000 1.274 266 Q HN 0.591 nan 8.270 nan 0.000 0.449 267 Y N 2.586 122.926 120.300 0.066 0.000 2.334 267 Y HA 0.403 4.951 4.550 -0.003 0.000 0.336 267 Y C -0.276 175.688 175.900 0.106 0.000 0.960 267 Y CA -1.004 57.144 58.100 0.081 0.000 1.164 267 Y CB 1.305 39.819 38.460 0.091 0.000 1.155 267 Y HN 0.529 nan 8.280 nan 0.000 0.478 268 N N 4.753 123.570 118.700 0.195 0.000 2.421 268 N HA 0.520 5.258 4.740 -0.003 0.000 0.285 268 N C -0.556 175.068 175.510 0.189 0.000 1.027 268 N CA -0.622 52.529 53.050 0.169 0.000 0.918 268 N CB 1.495 40.040 38.487 0.097 0.000 1.152 268 N HN 0.542 nan 8.380 nan 0.000 0.485 269 R N 0.808 121.440 120.500 0.220 0.000 2.643 269 R HA 0.330 4.668 4.340 -0.003 0.000 0.269 269 R C -1.153 175.269 176.300 0.204 0.000 1.037 269 R CA -0.699 55.519 56.100 0.197 0.000 0.894 269 R CB 1.626 32.045 30.300 0.199 0.000 1.238 269 R HN 0.477 nan 8.270 nan 0.000 0.459 270 D N 1.419 121.924 120.400 0.174 0.000 2.344 270 D HA 0.372 5.011 4.640 -0.003 0.000 0.244 270 D C -0.053 176.370 176.300 0.204 0.000 1.134 270 D CA 0.022 54.124 54.000 0.169 0.000 0.930 270 D CB 1.310 42.204 40.800 0.157 0.000 1.175 270 D HN 0.307 nan 8.370 nan 0.000 0.437 271 I N -0.325 120.328 120.570 0.139 0.000 2.686 271 I HA 0.251 4.419 4.170 -0.003 0.000 0.295 271 I C -1.156 174.894 176.117 -0.111 0.000 1.114 271 I CA -0.335 61.010 61.300 0.075 0.000 1.038 271 I CB 2.055 40.024 38.000 -0.053 0.000 1.238 271 I HN 0.093 nan 8.210 nan 0.000 0.420 272 T N 7.856 122.186 114.554 -0.374 0.000 2.815 272 T HA 0.546 4.895 4.350 -0.003 0.000 0.289 272 T C -0.442 174.119 174.700 -0.232 0.000 1.000 272 T CA -0.210 61.578 62.100 -0.520 0.000 0.958 272 T CB 0.733 68.983 68.868 -1.030 0.000 0.944 272 T HN 0.293 nan 8.240 nan 0.000 0.442 273 I N 4.014 124.514 120.570 -0.117 0.000 2.328 273 I HA 0.435 4.604 4.170 -0.003 0.000 0.287 273 I C 0.390 176.535 176.117 0.048 0.000 1.012 273 I CA -0.661 60.698 61.300 0.098 0.000 1.195 273 I CB 1.004 38.990 38.000 -0.023 0.000 1.350 273 I HN 0.277 nan 8.210 nan 0.000 0.464 274 R N 6.760 127.183 120.500 -0.130 0.000 2.514 274 R HA 0.776 5.115 4.340 -0.003 0.000 0.301 274 R C -1.124 175.207 176.300 0.052 0.000 0.962 274 R CA -0.615 55.245 56.100 -0.401 0.000 0.882 274 R CB 1.960 31.503 30.300 -1.262 0.000 1.143 274 R HN 0.564 nan 8.270 nan 0.000 0.452 275 F N -0.699 119.180 119.950 -0.118 0.000 2.741 275 F HA 0.609 5.134 4.527 -0.002 0.000 0.313 275 F C -1.536 174.179 175.800 -0.142 0.000 1.153 275 F CA -1.290 56.679 58.000 -0.051 0.000 0.931 275 F CB 1.406 40.386 39.000 -0.033 0.000 1.335 275 F HN 0.385 nan 8.300 nan 0.000 0.460 276 K N 0.318 120.724 120.400 0.010 0.000 2.555 276 K HA 0.645 4.963 4.320 -0.003 0.000 0.279 276 K C -2.136 174.474 176.600 0.018 0.000 0.986 276 K CA -0.749 55.496 56.287 -0.070 0.000 0.880 276 K CB 2.333 34.762 32.500 -0.118 0.000 1.474 276 K HN 0.609 nan 8.250 nan 0.000 0.433 277 F N 0.397 120.515 119.950 0.279 0.000 2.375 277 F HA 0.709 5.234 4.527 -0.003 0.000 0.317 277 F C 0.428 176.353 175.800 0.208 0.000 1.124 277 F CA -0.308 57.865 58.000 0.289 0.000 1.050 277 F CB 1.756 40.971 39.000 0.358 0.000 1.314 277 F HN 0.788 nan 8.300 nan 0.000 0.511 278 A N 0.063 123.148 122.820 0.443 0.000 2.515 278 A HA 0.839 5.158 4.320 -0.003 0.000 0.296 278 A C -1.293 176.419 177.584 0.212 0.000 1.094 278 A CA -0.576 51.617 52.037 0.259 0.000 0.718 278 A CB 1.437 20.553 19.000 0.193 0.000 1.307 278 A HN 0.604 nan 8.150 nan 0.000 0.408 279 S N -0.293 115.456 115.700 0.082 0.000 2.595 279 S HA 0.787 5.256 4.470 -0.003 0.000 0.281 279 S C -0.621 173.970 174.600 -0.015 0.000 1.117 279 S CA -0.592 57.589 58.200 -0.032 0.000 0.873 279 S CB 1.775 64.876 63.200 -0.165 0.000 1.108 279 S HN 1.178 nan 8.310 nan 0.000 0.477 280 S N 1.226 116.905 115.700 -0.036 0.000 2.605 280 S HA 0.684 5.152 4.470 -0.003 0.000 0.308 280 S C -1.254 173.332 174.600 -0.023 0.000 1.113 280 S CA -0.659 57.540 58.200 -0.002 0.000 1.049 280 S CB -0.021 63.197 63.200 0.030 0.000 1.001 280 S HN 0.593 nan 8.310 nan 0.000 0.480 281 I N 5.114 125.684 120.570 -0.001 0.000 2.411 281 I HA 0.423 4.591 4.170 -0.003 0.000 0.284 281 I C -0.956 175.231 176.117 0.115 0.000 1.012 281 I CA -0.854 60.470 61.300 0.040 0.000 1.119 281 I CB 1.929 39.910 38.000 -0.032 0.000 1.261 281 I HN 0.308 nan 8.210 nan 0.000 0.448 282 V N 6.402 126.398 119.914 0.136 0.000 2.417 282 V HA 0.352 4.471 4.120 -0.003 0.000 0.291 282 V C 0.086 176.223 176.094 0.071 0.000 1.024 282 V CA -0.794 61.558 62.300 0.086 0.000 0.861 282 V CB 1.842 33.701 31.823 0.060 0.000 0.985 282 V HN 0.627 nan 8.190 nan 0.000 0.436 283 K N 2.376 122.723 120.400 -0.088 0.000 2.098 283 K HA 0.512 4.830 4.320 -0.003 0.000 0.261 283 K C 0.159 176.639 176.600 -0.201 0.000 0.987 283 K CA -0.295 55.777 56.287 -0.358 0.000 0.916 283 K CB 1.133 33.274 32.500 -0.599 0.000 1.039 283 K HN 0.709 nan 8.250 nan 0.000 0.455 284 S N 0.639 116.224 115.700 -0.191 0.000 2.601 284 S HA 0.301 4.769 4.470 -0.003 0.000 0.271 284 S C 0.065 174.597 174.600 -0.113 0.000 1.305 284 S CA -0.693 57.453 58.200 -0.089 0.000 1.022 284 S CB 1.367 64.549 63.200 -0.030 0.000 0.940 284 S HN 0.761 nan 8.310 nan 0.000 0.525 285 G N 0.247 109.008 108.800 -0.066 0.000 2.572 285 G HA2 0.570 4.528 3.960 -0.003 0.000 0.261 285 G HA3 0.570 4.528 3.960 -0.003 0.000 0.261 285 G C 0.461 175.338 174.900 -0.039 0.000 1.197 285 G CA 0.173 45.237 45.100 -0.059 0.000 0.870 285 G HN 1.169 nan 8.290 nan 0.000 0.548 286 G N -0.826 107.956 108.800 -0.029 0.000 2.295 286 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.195 286 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.195 286 G C 0.919 175.826 174.900 0.012 0.000 1.269 286 G CA 0.002 45.102 45.100 0.000 0.000 1.170 286 G HN 1.119 nan 8.290 nan 0.000 0.511 287 L N 1.093 122.355 121.223 0.065 0.000 2.191 287 L HA 0.271 4.609 4.340 -0.003 0.000 0.212 287 L C 2.192 179.107 176.870 0.075 0.000 1.103 287 L CA 2.404 57.316 54.840 0.120 0.000 0.769 287 L CB -0.414 41.784 42.059 0.232 0.000 0.908 287 L HN 2.318 nan 8.230 nan 0.000 0.438 288 G N -2.424 106.383 108.800 0.012 0.000 2.168 288 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.197 288 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.197 288 G C 0.242 175.029 174.900 -0.189 0.000 0.997 288 G CA 0.125 45.125 45.100 -0.167 0.000 0.658 288 G HN 0.362 nan 8.290 nan 0.000 0.513 289 Y N 0.732 121.067 120.300 0.059 0.000 2.449 289 Y HA 0.355 4.903 4.550 -0.003 0.000 0.254 289 Y C 1.185 177.326 175.900 0.402 0.000 1.140 289 Y CA 0.294 58.570 58.100 0.292 0.000 1.272 289 Y CB 0.626 39.247 38.460 0.268 0.000 1.114 289 Y HN 0.007 nan 8.280 nan 0.000 0.525 290 K N 0.218 120.779 120.400 0.269 0.000 2.206 290 K HA 0.190 4.509 4.320 -0.003 0.000 0.264 290 K C -0.970 175.703 176.600 0.122 0.000 0.967 290 K CA -0.321 56.113 56.287 0.245 0.000 0.844 290 K CB 1.499 34.070 32.500 0.119 0.000 1.099 290 K HN 0.092 nan 8.250 nan 0.000 0.441 291 W N 1.373 122.737 121.300 0.107 0.000 2.573 291 W HA 0.070 4.728 4.660 -0.003 0.000 0.326 291 W C 1.103 177.666 176.519 0.073 0.000 1.049 291 W CA -0.522 56.900 57.345 0.129 0.000 1.220 291 W CB 2.095 31.684 29.460 0.214 0.000 1.373 291 W HN 0.702 nan 8.180 nan 0.000 0.507 292 S N 1.062 116.891 115.700 0.215 0.000 2.468 292 S HA 0.136 4.604 4.470 -0.003 0.000 0.226 292 S C 0.076 174.771 174.600 0.159 0.000 1.051 292 S CA 0.272 58.559 58.200 0.145 0.000 0.943 292 S CB 0.497 63.743 63.200 0.077 0.000 0.810 292 S HN 0.553 nan 8.310 nan 0.000 0.509 293 E N -0.026 120.284 120.200 0.183 0.000 2.372 293 E HA 0.595 4.944 4.350 -0.003 0.000 0.279 293 E C -1.713 174.973 176.600 0.144 0.000 0.946 293 E CA -0.519 55.971 56.400 0.149 0.000 0.769 293 E CB 2.344 32.103 29.700 0.099 0.000 1.230 293 E HN 0.198 nan 8.360 nan 0.000 0.442 294 I N 2.336 122.966 120.570 0.101 0.000 2.503 294 I HA 0.285 4.454 4.170 -0.003 0.000 0.282 294 I C -0.754 175.324 176.117 -0.066 0.000 1.059 294 I CA -0.472 60.822 61.300 -0.009 0.000 1.081 294 I CB 1.442 39.410 38.000 -0.052 0.000 1.210 294 I HN 0.520 nan 8.210 nan 0.000 0.450 295 S N 4.371 120.013 115.700 -0.098 0.000 2.627 295 S HA 0.691 5.160 4.470 -0.003 0.000 0.283 295 S C -0.745 173.782 174.600 -0.121 0.000 1.127 295 S CA -0.802 57.351 58.200 -0.078 0.000 0.863 295 S CB 1.798 65.029 63.200 0.053 0.000 1.121 295 S HN 0.246 nan 8.310 nan 0.000 0.479 296 F N 1.799 121.773 119.950 0.040 0.000 2.418 296 F HA 0.531 5.056 4.527 -0.003 0.000 0.341 296 F C 0.826 176.688 175.800 0.104 0.000 1.120 296 F CA 0.075 58.121 58.000 0.077 0.000 1.232 296 F CB 1.077 40.139 39.000 0.102 0.000 1.175 296 F HN 0.780 nan 8.300 nan 0.000 0.569 297 K N 2.397 122.996 120.400 0.330 0.000 2.477 297 K HA 0.642 4.961 4.320 -0.003 0.000 0.255 297 K C -3.303 173.446 176.600 0.249 0.000 0.952 297 K CA -2.234 54.193 56.287 0.233 0.000 0.826 297 K CB 1.974 34.567 32.500 0.154 0.000 1.331 297 K HN 0.114 nan 8.250 nan 0.000 0.437 298 P HA 0.107 nan 4.420 nan 0.000 0.269 298 P C -1.320 176.082 177.300 0.170 0.000 1.209 298 P CA -0.269 62.939 63.100 0.180 0.000 0.776 298 P CB 0.945 32.727 31.700 0.137 0.000 0.876 299 A N 2.448 125.373 122.820 0.174 0.000 2.422 299 A HA 0.577 4.895 4.320 -0.003 0.000 0.302 299 A C -0.808 176.879 177.584 0.171 0.000 1.041 299 A CA -0.615 51.522 52.037 0.167 0.000 0.708 299 A CB 0.953 20.067 19.000 0.189 0.000 1.257 299 A HN 0.428 nan 8.150 nan 0.000 0.414 300 N N 0.397 119.191 118.700 0.157 0.000 2.492 300 N HA 0.646 5.385 4.740 -0.003 0.000 0.289 300 N C -1.432 174.235 175.510 0.261 0.000 1.133 300 N CA 0.037 53.185 53.050 0.164 0.000 0.961 300 N CB 1.471 39.998 38.487 0.066 0.000 1.186 300 N HN 0.648 nan 8.380 nan 0.000 0.493 301 Y N 0.205 120.575 120.300 0.117 0.000 2.513 301 Y HA 0.257 4.805 4.550 -0.003 0.000 0.340 301 Y C -1.377 174.642 175.900 0.199 0.000 1.055 301 Y CA -0.810 57.379 58.100 0.148 0.000 1.020 301 Y CB 1.364 39.927 38.460 0.173 0.000 1.301 301 Y HN 0.548 nan 8.280 nan 0.000 0.453 302 Q N 4.909 124.420 119.800 -0.482 0.000 2.397 302 Q HA 0.753 5.091 4.340 -0.003 0.000 0.275 302 Q C -1.941 173.823 176.000 -0.394 0.000 1.090 302 Q CA -0.893 54.745 55.803 -0.275 0.000 0.809 302 Q CB 3.297 31.910 28.738 -0.209 0.000 1.362 302 Q HN 0.712 nan 8.270 nan 0.000 0.431 303 Y N -2.683 117.447 120.300 -0.283 0.000 2.779 303 Y HA 0.765 5.314 4.550 -0.003 0.000 0.340 303 Y C -1.441 174.441 175.900 -0.030 0.000 1.252 303 Y CA -0.983 56.992 58.100 -0.208 0.000 1.072 303 Y CB 1.619 39.941 38.460 -0.231 0.000 1.343 303 Y HN 0.772 nan 8.280 nan 0.000 0.450 304 T N 0.927 115.571 114.554 0.151 0.000 2.900 304 T HA 0.742 5.090 4.350 -0.003 0.000 0.295 304 T C -1.915 172.960 174.700 0.291 0.000 1.044 304 T CA -0.504 61.636 62.100 0.067 0.000 0.995 304 T CB 1.111 69.973 68.868 -0.010 0.000 1.072 304 T HN 1.002 nan 8.240 nan 0.000 0.473 305 Y N -0.572 119.758 120.300 0.050 0.000 2.625 305 Y HA 0.752 5.301 4.550 -0.003 0.000 0.338 305 Y C -0.727 175.194 175.900 0.035 0.000 1.123 305 Y CA -1.126 57.022 58.100 0.081 0.000 1.046 305 Y CB 0.995 39.544 38.460 0.149 0.000 1.299 305 Y HN 0.482 nan 8.280 nan 0.000 0.464 306 T N 3.251 117.907 114.554 0.170 0.000 2.859 306 T HA 0.660 5.009 4.350 -0.003 0.000 0.281 306 T C -0.991 173.776 174.700 0.112 0.000 1.005 306 T CA -1.008 61.120 62.100 0.046 0.000 1.025 306 T CB 0.960 69.860 68.868 0.053 0.000 0.977 306 T HN 0.807 nan 8.240 nan 0.000 0.458 307 R N 0.945 121.464 120.500 0.032 0.000 2.510 307 R HA 0.458 4.797 4.340 -0.003 0.000 0.287 307 R C -1.645 174.677 176.300 0.036 0.000 1.084 307 R CA -0.701 55.447 56.100 0.079 0.000 0.934 307 R CB 0.481 30.857 30.300 0.127 0.000 1.201 307 R HN 0.478 nan 8.270 nan 0.000 0.431 308 D N 2.791 123.219 120.400 0.047 0.000 2.704 308 D HA -0.180 4.458 4.640 -0.003 0.000 0.232 308 D C 1.253 177.562 176.300 0.016 0.000 1.183 308 D CA 2.579 56.599 54.000 0.034 0.000 0.647 308 D CB -0.864 39.960 40.800 0.039 0.000 1.013 308 D HN 1.115 nan 8.370 nan 0.000 0.415 309 G N -0.156 108.651 108.800 0.011 0.000 2.267 309 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.257 309 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.257 309 G C 0.161 175.048 174.900 -0.022 0.000 0.998 309 G CA 0.581 45.680 45.100 -0.002 0.000 0.620 309 G HN 0.744 nan 8.290 nan 0.000 0.529 310 E N 1.044 121.222 120.200 -0.037 0.000 2.249 310 E HA 0.582 4.930 4.350 -0.003 0.000 0.280 310 E C -0.599 175.932 176.600 -0.115 0.000 1.016 310 E CA -0.794 55.562 56.400 -0.074 0.000 0.830 310 E CB 1.219 30.869 29.700 -0.084 0.000 1.081 310 E HN 0.300 nan 8.360 nan 0.000 0.395 311 E N 2.877 123.002 120.200 -0.125 0.000 2.130 311 E HA 0.190 4.539 4.350 -0.003 0.000 0.284 311 E C -0.722 175.727 176.600 -0.251 0.000 1.018 311 E CA -0.518 55.790 56.400 -0.155 0.000 0.817 311 E CB 1.804 31.443 29.700 -0.103 0.000 1.078 311 E HN 0.337 nan 8.360 nan 0.000 0.396 312 V N 3.461 123.130 119.914 -0.408 0.000 2.398 312 V HA 0.206 4.325 4.120 -0.003 0.000 0.286 312 V C 0.353 176.145 176.094 -0.503 0.000 1.026 312 V CA -0.535 61.434 62.300 -0.551 0.000 0.868 312 V CB 1.746 33.024 31.823 -0.908 0.000 0.982 312 V HN 0.568 nan 8.190 nan 0.000 0.443 313 T N 4.745 119.038 114.554 -0.435 0.000 2.767 313 T HA 0.723 5.071 4.350 -0.003 0.000 0.284 313 T C 0.040 174.412 174.700 -0.546 0.000 0.973 313 T CA -0.138 61.734 62.100 -0.379 0.000 0.996 313 T CB 1.358 70.085 68.868 -0.235 0.000 0.927 313 T HN 0.950 nan 8.240 nan 0.000 0.456 314 A N 3.503 125.941 122.820 -0.637 0.000 2.413 314 A HA 0.768 5.086 4.320 -0.003 0.000 0.307 314 A C -1.106 176.195 177.584 -0.472 0.000 1.087 314 A CA -0.765 50.812 52.037 -0.766 0.000 0.750 314 A CB 1.139 19.625 19.000 -0.856 0.000 1.296 314 A HN 0.986 nan 8.150 nan 0.000 0.423 315 H N -0.032 118.849 119.070 -0.315 0.000 2.600 315 H HA 0.651 5.205 4.556 -0.003 0.000 0.357 315 H C -0.437 174.911 175.328 0.033 0.000 1.106 315 H CA -0.428 55.564 56.048 -0.093 0.000 1.193 315 H CB 2.275 32.017 29.762 -0.033 0.000 1.594 315 H HN 0.827 nan 8.280 nan 0.000 0.526 316 T N 0.174 114.925 114.554 0.327 0.000 2.906 316 T HA 0.502 4.850 4.350 -0.003 0.000 0.295 316 T C -0.447 174.427 174.700 0.290 0.000 1.061 316 T CA -0.895 61.426 62.100 0.369 0.000 1.000 316 T CB 2.121 71.301 68.868 0.519 0.000 1.103 316 T HN 0.454 nan 8.240 nan 0.000 0.486 317 T N 1.275 115.983 114.554 0.256 0.000 2.879 317 T HA 0.526 4.875 4.350 -0.003 0.000 0.290 317 T C -0.892 173.920 174.700 0.187 0.000 0.993 317 T CA -0.597 61.621 62.100 0.196 0.000 0.975 317 T CB 0.927 69.883 68.868 0.147 0.000 0.981 317 T HN 1.039 nan 8.240 nan 0.000 0.439 318 C N 4.852 124.248 119.300 0.160 0.000 2.303 318 C HA 0.884 5.342 4.460 -0.003 0.000 0.326 318 C C 0.256 175.320 174.990 0.124 0.000 1.285 318 C CA -0.228 58.839 59.018 0.082 0.000 1.675 318 C CB -1.086 26.660 27.740 0.010 0.000 2.289 318 C HN 1.006 nan 8.230 nan 0.000 0.512 319 S N 4.857 120.651 115.700 0.156 0.000 2.627 319 S HA 0.855 5.323 4.470 -0.003 0.000 0.283 319 S C -0.692 174.041 174.600 0.222 0.000 1.127 319 S CA -0.404 57.921 58.200 0.208 0.000 0.863 319 S CB 1.202 64.526 63.200 0.207 0.000 1.121 319 S HN 1.801 nan 8.310 nan 0.000 0.479 320 V N -0.502 119.519 119.914 0.179 0.000 2.960 320 V HA 0.907 5.025 4.120 -0.003 0.000 0.315 320 V C -0.872 175.329 176.094 0.178 0.000 1.087 320 V CA -0.720 61.628 62.300 0.080 0.000 0.982 320 V CB 1.545 33.219 31.823 -0.248 0.000 1.039 320 V HN 1.042 nan 8.190 nan 0.000 0.437 321 N N 0.487 119.298 118.700 0.184 0.000 2.329 321 N HA 0.669 5.408 4.740 -0.003 0.000 0.282 321 N C 0.315 175.923 175.510 0.162 0.000 1.198 321 N CA 0.509 53.711 53.050 0.253 0.000 0.790 321 N CB 2.078 40.869 38.487 0.508 0.000 1.579 321 N HN 1.829 nan 8.380 nan 0.000 0.475 322 G N 1.315 110.202 108.800 0.144 0.000 2.160 322 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.251 322 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.251 322 G C 0.437 175.370 174.900 0.055 0.000 1.008 322 G CA 0.810 45.964 45.100 0.090 0.000 0.724 322 G HN 0.647 nan 8.290 nan 0.000 0.514 323 M N -0.716 118.926 119.600 0.070 0.000 2.198 323 M HA 0.403 4.881 4.480 -0.003 0.000 0.315 323 M C -0.084 176.279 176.300 0.106 0.000 1.134 323 M CA 0.079 55.425 55.300 0.077 0.000 1.171 323 M CB 0.103 32.783 32.600 0.132 0.000 1.413 323 M HN 0.080 nan 8.290 nan 0.000 0.467 324 N N 1.317 120.093 118.700 0.126 0.000 2.362 324 N HA 0.321 5.059 4.740 -0.003 0.000 0.298 324 N C -1.456 174.181 175.510 0.211 0.000 1.048 324 N CA -0.499 52.666 53.050 0.193 0.000 0.858 324 N CB 1.462 40.144 38.487 0.325 0.000 1.218 324 N HN 0.541 nan 8.380 nan 0.000 0.488 325 D N 1.810 122.325 120.400 0.191 0.000 2.347 325 D HA 0.305 4.943 4.640 -0.003 0.000 0.235 325 D C -0.305 176.097 176.300 0.170 0.000 1.149 325 D CA 0.157 54.235 54.000 0.129 0.000 0.850 325 D CB 0.519 41.359 40.800 0.067 0.000 1.061 325 D HN 0.223 nan 8.370 nan 0.000 0.487 326 F N 1.587 121.303 119.950 -0.389 0.000 2.518 326 F HA 0.440 4.965 4.527 -0.003 0.000 0.338 326 F C 0.749 176.246 175.800 -0.505 0.000 1.065 326 F CA -1.145 56.530 58.000 -0.542 0.000 1.012 326 F CB 1.128 39.499 39.000 -1.048 0.000 1.297 326 F HN 0.278 nan 8.300 nan 0.000 0.489 327 N N -0.558 118.104 118.700 -0.063 0.000 2.710 327 N HA 0.492 5.230 4.740 -0.003 0.000 0.257 327 N C -2.208 173.483 175.510 0.303 0.000 1.327 327 N CA -0.700 52.433 53.050 0.137 0.000 0.861 327 N CB 1.829 40.337 38.487 0.034 0.000 1.532 327 N HN 0.352 nan 8.380 nan 0.000 0.499 328 F N 1.501 121.531 119.950 0.133 0.000 2.507 328 F HA 0.562 5.087 4.527 -0.003 0.000 0.328 328 F C -1.170 174.568 175.800 -0.103 0.000 1.136 328 F CA -0.897 57.113 58.000 0.018 0.000 0.930 328 F CB 1.496 40.446 39.000 -0.083 0.000 1.166 328 F HN 0.717 nan 8.300 nan 0.000 0.436 329 N N 3.804 121.920 118.700 -0.974 0.000 2.707 329 N HA 0.290 5.028 4.740 -0.003 0.000 0.235 329 N C 0.752 175.683 175.510 -0.964 0.000 1.028 329 N CA 0.011 52.614 53.050 -0.745 0.000 0.906 329 N CB 1.305 39.571 38.487 -0.369 0.000 1.131 329 N HN 0.824 nan 8.380 nan 0.000 0.509 330 G N 0.836 109.085 108.800 -0.918 0.000 2.744 330 G HA2 0.386 4.344 3.960 -0.003 0.000 0.211 330 G HA3 0.386 4.344 3.960 -0.003 0.000 0.211 330 G C 0.563 175.372 174.900 -0.150 0.000 1.143 330 G CA 0.341 45.209 45.100 -0.388 0.000 0.788 330 G HN 0.847 nan 8.290 nan 0.000 0.534 331 G N -1.408 107.286 108.800 -0.176 0.000 2.347 331 G HA2 0.335 4.294 3.960 -0.003 0.000 0.321 331 G HA3 0.335 4.294 3.960 -0.003 0.000 0.321 331 G C 0.430 175.284 174.900 -0.077 0.000 1.412 331 G CA 0.385 45.428 45.100 -0.096 0.000 0.990 331 G HN 0.775 nan 8.290 nan 0.000 0.637 332 S N -0.864 114.801 115.700 -0.058 0.000 2.575 332 S HA 0.363 4.832 4.470 -0.003 0.000 0.215 332 S C 1.031 175.609 174.600 -0.036 0.000 0.966 332 S CA -0.137 58.036 58.200 -0.045 0.000 0.911 332 S CB -0.240 62.936 63.200 -0.040 0.000 0.780 332 S HN 0.635 nan 8.310 nan 0.000 0.514 333 L N 1.425 122.623 121.223 -0.042 0.000 2.436 333 L HA 0.305 4.644 4.340 -0.003 0.000 0.265 333 L C -1.486 175.345 176.870 -0.064 0.000 1.168 333 L CA -2.121 52.689 54.840 -0.050 0.000 0.815 333 L CB 0.316 42.338 42.059 -0.062 0.000 1.109 333 L HN -0.023 nan 8.230 nan 0.000 0.462 334 P HA -0.151 nan 4.420 nan 0.000 0.217 334 P C 1.131 178.325 177.300 -0.177 0.000 1.148 334 P CA 1.232 64.302 63.100 -0.050 0.000 0.828 334 P CB 0.046 31.734 31.700 -0.021 0.000 0.783 335 T N -5.480 108.850 114.554 -0.375 0.000 3.144 335 T HA 0.103 4.451 4.350 -0.003 0.000 0.249 335 T C 0.301 174.615 174.700 -0.642 0.000 1.089 335 T CA -0.235 61.277 62.100 -0.980 0.000 0.989 335 T CB -0.478 67.999 68.868 -0.650 0.000 0.992 335 T HN -0.080 nan 8.240 nan 0.000 0.540 336 D N 1.846 122.122 120.400 -0.207 0.000 2.225 336 D HA 0.292 4.931 4.640 -0.003 0.000 0.248 336 D C -0.541 175.895 176.300 0.227 0.000 1.096 336 D CA -0.764 53.249 54.000 0.022 0.000 0.863 336 D CB 0.894 41.697 40.800 0.006 0.000 1.156 336 D HN 0.202 nan 8.370 nan 0.000 0.450 337 F N 3.007 123.102 119.950 0.240 0.000 2.578 337 F HA 0.219 4.744 4.527 -0.003 0.000 0.376 337 F C -0.643 175.340 175.800 0.304 0.000 1.085 337 F CA -0.086 58.124 58.000 0.350 0.000 1.260 337 F CB 0.347 39.540 39.000 0.321 0.000 1.095 337 F HN 0.001 nan 8.300 nan 0.000 0.573 338 V N 7.535 127.282 119.914 -0.278 0.000 2.971 338 V HA 0.446 4.564 4.120 -0.003 0.000 0.309 338 V C -0.503 175.415 176.094 -0.293 0.000 1.130 338 V CA -0.954 61.152 62.300 -0.323 0.000 0.964 338 V CB 2.307 34.074 31.823 -0.093 0.000 1.029 338 V HN 0.584 nan 8.190 nan 0.000 0.427 339 I N 2.239 122.690 120.570 -0.198 0.000 2.476 339 I HA 0.285 4.453 4.170 -0.003 0.000 0.281 339 I C 1.017 177.195 176.117 0.102 0.000 1.040 339 I CA -0.113 61.192 61.300 0.009 0.000 1.094 339 I CB 2.026 40.023 38.000 -0.005 0.000 1.219 339 I HN 0.593 nan 8.210 nan 0.000 0.450 340 S N 4.220 119.988 115.700 0.112 0.000 2.399 340 S HA -0.010 4.459 4.470 -0.003 0.000 0.231 340 S C 0.822 175.480 174.600 0.096 0.000 1.022 340 S CA 1.148 59.396 58.200 0.079 0.000 0.983 340 S CB -0.053 63.187 63.200 0.068 0.000 0.803 340 S HN 0.621 nan 8.310 nan 0.000 0.480 341 R N 0.014 120.603 120.500 0.147 0.000 2.523 341 R HA 0.325 4.663 4.340 -0.003 0.000 0.278 341 R C -2.192 174.228 176.300 0.201 0.000 1.150 341 R CA -0.626 55.549 56.100 0.126 0.000 0.987 341 R CB 1.008 31.359 30.300 0.085 0.000 1.232 341 R HN 0.297 nan 8.270 nan 0.000 0.424 342 Y N 0.433 120.782 120.300 0.082 0.000 2.442 342 Y HA 0.545 5.094 4.550 -0.003 0.000 0.344 342 Y C -0.918 174.976 175.900 -0.009 0.000 0.976 342 Y CA -1.081 57.020 58.100 0.002 0.000 1.040 342 Y CB 1.575 40.012 38.460 -0.037 0.000 1.228 342 Y HN 0.386 nan 8.280 nan 0.000 0.451 343 E N 2.691 122.907 120.200 0.026 0.000 2.301 343 E HA 0.587 4.936 4.350 -0.003 0.000 0.275 343 E C -1.224 175.350 176.600 -0.044 0.000 1.030 343 E CA -1.011 55.398 56.400 0.016 0.000 0.852 343 E CB 2.303 32.095 29.700 0.154 0.000 1.060 343 E HN 0.530 nan 8.360 nan 0.000 0.401 344 V N 4.138 124.013 119.914 -0.066 0.000 2.623 344 V HA 0.305 4.423 4.120 -0.003 0.000 0.304 344 V C -0.133 175.965 176.094 0.007 0.000 1.054 344 V CA -0.846 61.355 62.300 -0.164 0.000 0.882 344 V CB 1.437 32.836 31.823 -0.706 0.000 1.002 344 V HN 0.545 nan 8.190 nan 0.000 0.424 345 I N 1.970 122.562 120.570 0.037 0.000 2.396 345 I HA 0.697 4.865 4.170 -0.003 0.000 0.292 345 I C -0.196 175.916 176.117 -0.008 0.000 0.999 345 I CA -0.238 61.034 61.300 -0.047 0.000 1.310 345 I CB 1.033 38.913 38.000 -0.201 0.000 1.404 345 I HN 0.553 nan 8.210 nan 0.000 0.496 346 K N 3.588 123.993 120.400 0.008 0.000 2.054 346 K HA 0.373 4.691 4.320 -0.003 0.000 0.248 346 K C 0.308 176.907 176.600 -0.001 0.000 1.019 346 K CA -0.800 55.516 56.287 0.048 0.000 0.855 346 K CB 1.126 33.691 32.500 0.109 0.000 1.473 346 K HN 0.519 nan 8.250 nan 0.000 0.483 347 E N 1.285 121.490 120.200 0.007 0.000 2.409 347 E HA -0.129 4.219 4.350 -0.003 0.000 0.198 347 E C 0.670 177.203 176.600 -0.112 0.000 1.024 347 E CA 0.775 57.151 56.400 -0.039 0.000 0.861 347 E CB -0.092 29.598 29.700 -0.016 0.000 0.788 347 E HN 0.366 nan 8.360 nan 0.000 0.521 348 N N -0.108 118.535 118.700 -0.096 0.000 2.270 348 N HA -0.001 4.738 4.740 -0.003 0.000 0.198 348 N C -0.097 175.279 175.510 -0.224 0.000 1.117 348 N CA -0.024 52.938 53.050 -0.145 0.000 0.845 348 N CB 0.507 38.963 38.487 -0.051 0.000 0.980 348 N HN -0.197 nan 8.380 nan 0.000 0.486 349 S N -0.335 115.225 115.700 -0.232 0.000 2.681 349 S HA 0.560 5.029 4.470 -0.003 0.000 0.299 349 S C -1.147 173.241 174.600 -0.355 0.000 1.113 349 S CA -0.482 57.591 58.200 -0.211 0.000 1.013 349 S CB 0.922 64.058 63.200 -0.107 0.000 1.076 349 S HN 0.160 nan 8.310 nan 0.000 0.534 350 Y N -0.177 120.055 120.300 -0.114 0.000 2.512 350 Y HA 0.571 5.120 4.550 -0.003 0.000 0.348 350 Y C -0.404 175.283 175.900 -0.356 0.000 0.990 350 Y CA -0.927 57.014 58.100 -0.264 0.000 1.033 350 Y CB 1.450 39.631 38.460 -0.465 0.000 1.259 350 Y HN 0.321 nan 8.280 nan 0.000 0.461 351 V N 3.428 123.271 119.914 -0.118 0.000 2.459 351 V HA 0.420 4.538 4.120 -0.003 0.000 0.295 351 V C -1.245 174.715 176.094 -0.223 0.000 1.029 351 V CA -1.112 61.117 62.300 -0.117 0.000 0.874 351 V CB 1.156 32.976 31.823 -0.005 0.000 0.985 351 V HN 0.605 nan 8.190 nan 0.000 0.438 352 Y N 2.779 123.146 120.300 0.113 0.000 2.393 352 Y HA 0.691 5.240 4.550 -0.003 0.000 0.341 352 Y C -0.109 175.839 175.900 0.079 0.000 0.988 352 Y CA -0.995 57.167 58.100 0.103 0.000 1.078 352 Y CB 2.207 40.701 38.460 0.057 0.000 1.203 352 Y HN 0.323 nan 8.280 nan 0.000 0.453 353 V N 3.678 123.780 119.914 0.314 0.000 2.409 353 V HA 0.232 4.350 4.120 -0.003 0.000 0.290 353 V C -0.715 175.613 176.094 0.391 0.000 1.017 353 V CA -1.057 61.390 62.300 0.245 0.000 0.841 353 V CB 1.284 33.175 31.823 0.113 0.000 1.003 353 V HN 0.722 nan 8.190 nan 0.000 0.426 354 D N 3.216 123.809 120.400 0.321 0.000 2.302 354 D HA 0.353 4.991 4.640 -0.003 0.000 0.248 354 D C -0.901 175.672 176.300 0.455 0.000 1.094 354 D CA 0.234 54.429 54.000 0.326 0.000 0.897 354 D CB 2.093 43.020 40.800 0.212 0.000 1.200 354 D HN 0.592 nan 8.370 nan 0.000 0.429 355 Y N 1.415 121.932 120.300 0.362 0.000 2.457 355 Y HA 0.429 4.978 4.550 -0.003 0.000 0.343 355 Y C -1.779 174.349 175.900 0.381 0.000 0.994 355 Y CA -1.086 57.250 58.100 0.393 0.000 1.031 355 Y CB 1.538 40.310 38.460 0.519 0.000 1.246 355 Y HN 0.508 nan 8.280 nan 0.000 0.449 356 W N 7.511 128.496 121.300 -0.525 0.000 3.032 356 W HA 0.570 5.228 4.660 -0.003 0.000 0.335 356 W C -1.995 173.756 176.519 -1.279 0.000 1.154 356 W CA -0.441 56.481 57.345 -0.706 0.000 1.204 356 W CB 1.481 30.690 29.460 -0.419 0.000 1.416 356 W HN 0.707 nan 8.180 nan 0.000 0.521 357 D N 1.503 120.382 120.400 -2.535 0.000 2.579 357 D HA 0.229 4.867 4.640 -0.003 0.000 0.257 357 D C -0.182 174.609 176.300 -2.516 0.000 1.176 357 D CA -0.502 52.270 54.000 -2.046 0.000 0.914 357 D CB 1.535 41.710 40.800 -1.041 0.000 1.431 357 D HN 0.322 nan 8.370 nan 0.000 0.454 358 D N -0.625 118.846 120.400 -1.549 0.000 2.342 358 D HA 0.060 4.698 4.640 -0.003 0.000 0.221 358 D C -0.059 175.905 176.300 -0.560 0.000 1.101 358 D CA -0.247 53.151 54.000 -1.003 0.000 0.837 358 D CB -0.507 39.995 40.800 -0.498 0.000 0.938 358 D HN 0.349 nan 8.370 nan 0.000 0.508 359 S N -0.424 114.955 115.700 -0.535 0.000 2.585 359 S HA 0.030 4.499 4.470 -0.003 0.000 0.273 359 S C 1.268 175.755 174.600 -0.189 0.000 1.339 359 S CA -0.511 57.512 58.200 -0.294 0.000 1.028 359 S CB 1.833 64.895 63.200 -0.231 0.000 0.906 359 S HN -0.025 nan 8.310 nan 0.000 0.528 360 Q N 1.734 121.454 119.800 -0.134 0.000 2.096 360 Q HA -0.131 4.207 4.340 -0.003 0.000 0.204 360 Q C 2.575 178.497 176.000 -0.131 0.000 0.982 360 Q CA 1.894 57.636 55.803 -0.102 0.000 0.850 360 Q CB -1.150 27.548 28.738 -0.066 0.000 0.901 360 Q HN 0.971 nan 8.270 nan 0.000 0.422 361 A N 0.343 123.076 122.820 -0.145 0.000 1.908 361 A HA -0.184 4.135 4.320 -0.003 0.000 0.218 361 A C 1.945 179.352 177.584 -0.296 0.000 1.181 361 A CA 1.194 53.048 52.037 -0.304 0.000 0.627 361 A CB -0.942 17.958 19.000 -0.167 0.000 0.818 361 A HN 0.370 nan 8.150 nan 0.000 0.445 362 F N 0.750 120.519 119.950 -0.302 0.000 2.250 362 F HA -0.186 4.340 4.527 -0.002 0.000 0.301 362 F C 2.377 178.028 175.800 -0.248 0.000 1.077 362 F CA 1.483 59.312 58.000 -0.285 0.000 1.348 362 F CB 0.089 38.866 39.000 -0.371 0.000 1.040 362 F HN 0.120 nan 8.300 nan 0.000 0.509 363 R N 0.029 120.518 120.500 -0.017 0.000 2.189 363 R HA -0.063 4.276 4.340 -0.003 0.000 0.223 363 R C 1.073 177.310 176.300 -0.106 0.000 1.092 363 R CA 0.848 56.931 56.100 -0.028 0.000 0.989 363 R CB -0.899 29.382 30.300 -0.030 0.000 0.876 363 R HN 0.382 nan 8.270 nan 0.000 0.457 364 N N 0.742 119.320 118.700 -0.204 0.000 2.398 364 N HA -0.017 4.721 4.740 -0.003 0.000 0.188 364 N C 0.643 176.057 175.510 -0.160 0.000 1.122 364 N CA 0.150 53.093 53.050 -0.179 0.000 0.866 364 N CB 0.220 38.516 38.487 -0.318 0.000 0.970 364 N HN 0.184 nan 8.380 nan 0.000 0.462 365 M N 1.570 121.024 119.600 -0.243 0.000 3.422 365 M HA 0.083 4.561 4.480 -0.003 0.000 0.248 365 M C 0.453 176.624 176.300 -0.215 0.000 1.433 365 M CA -0.049 55.108 55.300 -0.238 0.000 1.592 365 M CB 0.220 32.560 32.600 -0.433 0.000 1.078 365 M HN -0.179 nan 8.290 nan 0.000 0.578 366 V N 3.408 123.215 119.914 -0.177 0.000 2.950 366 V HA 0.175 4.294 4.120 -0.003 0.000 0.231 366 V C -0.596 175.334 176.094 -0.273 0.000 1.205 366 V CA 0.510 62.638 62.300 -0.287 0.000 1.239 366 V CB 0.448 32.011 31.823 -0.434 0.000 1.050 366 V HN 0.575 nan 8.190 nan 0.000 0.498 367 Y N 1.838 122.162 120.300 0.040 0.000 2.700 367 Y HA 0.616 5.165 4.550 -0.002 0.000 0.333 367 Y C -0.061 175.853 175.900 0.023 0.000 1.036 367 Y CA -1.098 57.006 58.100 0.007 0.000 1.287 367 Y CB 0.780 39.214 38.460 -0.043 0.000 1.132 367 Y HN -0.026 nan 8.280 nan 0.000 0.510 368 V N 4.468 124.461 119.914 0.131 0.000 2.427 368 V HA 0.346 4.465 4.120 -0.003 0.000 0.286 368 V C 1.035 177.168 176.094 0.066 0.000 1.034 368 V CA -0.701 61.650 62.300 0.084 0.000 0.893 368 V CB 1.818 33.661 31.823 0.035 0.000 0.982 368 V HN 0.711 nan 8.190 nan 0.000 0.452 369 R N 2.827 123.363 120.500 0.059 0.000 2.156 369 R HA 0.180 4.518 4.340 -0.003 0.000 0.207 369 R C 0.503 176.811 176.300 0.012 0.000 1.040 369 R CA 0.964 57.083 56.100 0.032 0.000 1.013 369 R CB 0.476 30.795 30.300 0.032 0.000 0.931 369 R HN 0.894 nan 8.270 nan 0.000 0.465 370 S N -1.254 114.452 115.700 0.011 0.000 2.597 370 S HA 0.414 4.883 4.470 -0.003 0.000 0.274 370 S C -1.261 173.317 174.600 -0.038 0.000 1.132 370 S CA -1.135 57.053 58.200 -0.019 0.000 0.835 370 S CB 1.302 64.484 63.200 -0.030 0.000 1.092 370 S HN 0.039 nan 8.310 nan 0.000 0.457 371 L N 0.814 121.982 121.223 -0.092 0.000 2.422 371 L HA 0.953 5.292 4.340 -0.003 0.000 0.264 371 L C -0.496 176.196 176.870 -0.297 0.000 0.984 371 L CA -0.847 53.870 54.840 -0.205 0.000 0.819 371 L CB 2.183 44.174 42.059 -0.114 0.000 1.330 371 L HN 1.170 nan 8.230 nan 0.000 0.410 372 A N 2.014 124.520 122.820 -0.522 0.000 2.547 372 A HA 0.954 5.272 4.320 -0.003 0.000 0.297 372 A C -1.501 175.785 177.584 -0.497 0.000 1.056 372 A CA -0.299 51.517 52.037 -0.369 0.000 0.688 372 A CB 2.020 20.887 19.000 -0.222 0.000 1.282 372 A HN 0.802 nan 8.150 nan 0.000 0.400 373 A N 1.379 124.074 122.820 -0.209 0.000 2.449 373 A HA 0.764 5.082 4.320 -0.003 0.000 0.302 373 A C -1.088 176.513 177.584 0.029 0.000 1.048 373 A CA -0.585 51.431 52.037 -0.034 0.000 0.708 373 A CB 1.396 20.552 19.000 0.260 0.000 1.274 373 A HN 1.048 nan 8.150 nan 0.000 0.410 374 N N 1.947 120.680 118.700 0.054 0.000 2.569 374 N HA 0.603 5.341 4.740 -0.003 0.000 0.254 374 N C -1.434 174.123 175.510 0.078 0.000 1.004 374 N CA -0.189 52.895 53.050 0.056 0.000 0.904 374 N CB 0.335 38.846 38.487 0.040 0.000 1.165 374 N HN 0.562 nan 8.380 nan 0.000 0.513 375 L N 1.920 123.199 121.223 0.093 0.000 2.342 375 L HA 0.543 4.881 4.340 -0.003 0.000 0.271 375 L C 0.538 177.467 176.870 0.099 0.000 1.008 375 L CA -1.098 53.800 54.840 0.097 0.000 0.818 375 L CB 1.790 43.930 42.059 0.135 0.000 1.296 375 L HN 0.447 nan 8.230 nan 0.000 0.427 376 N N -0.179 118.564 118.700 0.071 0.000 2.399 376 N HA 0.228 4.966 4.740 -0.003 0.000 0.250 376 N C -0.329 175.211 175.510 0.050 0.000 1.272 376 N CA -0.339 52.745 53.050 0.057 0.000 0.928 376 N CB 0.780 39.286 38.487 0.032 0.000 1.158 376 N HN 0.702 nan 8.380 nan 0.000 0.463 377 S N -0.352 115.359 115.700 0.018 0.000 2.693 377 S HA 0.610 5.078 4.470 -0.003 0.000 0.276 377 S C -0.405 174.140 174.600 -0.091 0.000 1.192 377 S CA -0.784 57.362 58.200 -0.091 0.000 0.994 377 S CB 1.698 64.799 63.200 -0.164 0.000 1.012 377 S HN 0.338 nan 8.310 nan 0.000 0.550 378 V N 0.724 120.544 119.914 -0.157 0.000 2.971 378 V HA 0.566 4.684 4.120 -0.003 0.000 0.309 378 V C -1.549 174.471 176.094 -0.123 0.000 1.130 378 V CA -1.120 61.120 62.300 -0.100 0.000 0.964 378 V CB 1.823 33.599 31.823 -0.078 0.000 1.029 378 V HN 0.972 nan 8.190 nan 0.000 0.427 379 I N 4.763 125.293 120.570 -0.067 0.000 2.359 379 I HA 0.466 4.635 4.170 -0.003 0.000 0.294 379 I C -0.579 175.471 176.117 -0.111 0.000 0.987 379 I CA -0.346 60.918 61.300 -0.060 0.000 1.225 379 I CB 1.455 39.459 38.000 0.005 0.000 1.366 379 I HN 0.489 nan 8.210 nan 0.000 0.466 380 C N 4.304 123.484 119.300 -0.200 0.000 2.298 380 C HA 0.573 5.031 4.460 -0.003 0.000 0.323 380 C C 0.408 175.369 174.990 -0.048 0.000 1.284 380 C CA -0.371 58.431 59.018 -0.359 0.000 1.577 380 C CB 0.768 28.210 27.740 -0.496 0.000 2.249 380 C HN 0.692 nan 8.230 nan 0.000 0.497 381 T N 2.136 116.755 114.554 0.107 0.000 2.841 381 T HA 0.587 4.936 4.350 -0.003 0.000 0.283 381 T C 0.383 175.128 174.700 0.074 0.000 1.000 381 T CA -0.139 62.007 62.100 0.077 0.000 0.977 381 T CB 1.640 70.555 68.868 0.079 0.000 0.979 381 T HN 0.912 nan 8.240 nan 0.000 0.446 382 G N 1.303 110.112 108.800 0.015 0.000 2.432 382 G HA2 0.527 4.485 3.960 -0.003 0.000 0.257 382 G HA3 0.527 4.485 3.960 -0.003 0.000 0.257 382 G C 0.454 175.349 174.900 -0.009 0.000 1.238 382 G CA -0.452 44.636 45.100 -0.020 0.000 0.838 382 G HN 0.861 nan 8.290 nan 0.000 0.547 383 G N 0.573 109.364 108.800 -0.016 0.000 2.532 383 G HA2 0.486 4.444 3.960 -0.003 0.000 0.291 383 G HA3 0.486 4.444 3.960 -0.003 0.000 0.291 383 G C -0.676 174.213 174.900 -0.019 0.000 1.349 383 G CA -0.588 44.503 45.100 -0.015 0.000 1.038 383 G HN 0.506 nan 8.290 nan 0.000 0.518 384 D N -1.292 119.096 120.400 -0.021 0.000 2.312 384 D HA 0.440 5.078 4.640 -0.003 0.000 0.248 384 D C -1.229 175.060 176.300 -0.018 0.000 1.086 384 D CA 0.408 54.393 54.000 -0.024 0.000 0.948 384 D CB 1.561 42.337 40.800 -0.041 0.000 1.162 384 D HN 0.221 nan 8.370 nan 0.000 0.446 385 Y N 0.097 120.271 120.300 -0.209 0.000 2.361 385 Y HA 0.277 4.825 4.550 -0.003 0.000 0.328 385 Y C -0.995 174.608 175.900 -0.496 0.000 1.044 385 Y CA -0.498 57.383 58.100 -0.364 0.000 1.085 385 Y CB 1.419 39.597 38.460 -0.469 0.000 1.194 385 Y HN 0.178 nan 8.280 nan 0.000 0.438 386 S N 5.770 120.937 115.700 -0.889 0.000 2.554 386 S HA 0.496 4.965 4.470 -0.003 0.000 0.278 386 S C -1.133 172.867 174.600 -1.001 0.000 1.242 386 S CA -0.367 57.450 58.200 -0.638 0.000 1.051 386 S CB 0.288 63.322 63.200 -0.278 0.000 0.986 386 S HN 0.482 nan 8.310 nan 0.000 0.502 387 F N 1.979 121.586 119.950 -0.571 0.000 2.293 387 F HA 0.417 4.942 4.527 -0.003 0.000 0.370 387 F C 0.733 176.063 175.800 -0.783 0.000 1.090 387 F CA -0.826 56.715 58.000 -0.765 0.000 1.133 387 F CB 0.454 38.749 39.000 -1.175 0.000 1.360 387 F HN 0.631 nan 8.300 nan 0.000 0.489 388 A N 5.935 128.247 122.820 -0.846 0.000 2.541 388 A HA 0.387 4.706 4.320 -0.003 0.000 0.293 388 A C 0.071 177.362 177.584 -0.490 0.000 1.307 388 A CA -0.219 50.868 52.037 -1.583 0.000 0.978 388 A CB -0.633 17.552 19.000 -1.358 0.000 1.111 388 A HN 0.760 nan 8.150 nan 0.000 0.535 389 L N 3.647 124.695 121.223 -0.293 0.000 2.418 389 L HA 0.222 4.560 4.340 -0.003 0.000 0.265 389 L C -1.267 175.535 176.870 -0.113 0.000 1.143 389 L CA -1.837 52.936 54.840 -0.111 0.000 0.809 389 L CB 0.733 42.814 42.059 0.038 0.000 1.124 389 L HN 0.408 nan 8.230 nan 0.000 0.456 390 P HA -0.113 nan 4.420 nan 0.000 0.216 390 P C -0.263 177.050 177.300 0.021 0.000 1.153 390 P CA 1.010 64.002 63.100 -0.181 0.000 0.858 390 P CB 0.258 31.791 31.700 -0.279 0.000 0.789 391 V N -2.022 117.940 119.914 0.081 0.000 2.760 391 V HA 0.716 4.834 4.120 -0.003 0.000 0.309 391 V C 0.153 176.393 176.094 0.242 0.000 1.077 391 V CA -0.071 62.346 62.300 0.195 0.000 0.910 391 V CB 1.333 33.300 31.823 0.239 0.000 1.008 391 V HN 0.403 nan 8.190 nan 0.000 0.424 392 G N 3.758 112.661 108.800 0.172 0.000 2.612 392 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.686 392 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.686 392 G C -0.864 174.111 174.900 0.124 0.000 1.274 392 G CA -0.822 44.367 45.100 0.148 0.000 0.849 392 G HN 0.707 nan 8.290 nan 0.000 0.595 393 Q N -0.683 119.152 119.800 0.058 0.000 2.392 393 Q HA 0.252 4.590 4.340 -0.003 0.000 0.262 393 Q C -0.207 175.887 176.000 0.155 0.000 1.003 393 Q CA 0.140 55.937 55.803 -0.009 0.000 0.888 393 Q CB 0.728 29.448 28.738 -0.029 0.000 1.260 393 Q HN 0.505 nan 8.270 nan 0.000 0.435 394 W N 2.722 123.973 121.300 -0.082 0.000 2.322 394 W HA 0.293 4.951 4.660 -0.003 0.000 0.307 394 W C -2.171 174.244 176.519 -0.173 0.000 1.220 394 W CA -2.882 54.385 57.345 -0.130 0.000 1.210 394 W CB -0.452 28.936 29.460 -0.120 0.000 1.223 394 W HN 0.447 nan 8.180 nan 0.000 0.511 395 P HA 0.144 nan 4.420 nan 0.000 0.271 395 P C -0.607 176.695 177.300 0.002 0.000 1.218 395 P CA -0.082 62.901 63.100 -0.195 0.000 0.780 395 P CB 0.915 32.200 31.700 -0.690 0.000 0.901 396 V N 3.869 123.800 119.914 0.029 0.000 2.483 396 V HA 0.349 4.467 4.120 -0.003 0.000 0.297 396 V C 0.011 176.160 176.094 0.092 0.000 1.027 396 V CA -0.632 61.706 62.300 0.064 0.000 0.855 396 V CB 1.613 33.442 31.823 0.010 0.000 0.995 396 V HN 0.581 nan 8.190 nan 0.000 0.424 397 M N 4.137 123.845 119.600 0.180 0.000 2.185 397 M HA 0.517 4.995 4.480 -0.003 0.000 0.357 397 M C -0.210 176.119 176.300 0.048 0.000 1.260 397 M CA 0.691 56.065 55.300 0.122 0.000 1.124 397 M CB 0.953 33.629 32.600 0.128 0.000 1.600 397 M HN 0.809 nan 8.290 nan 0.000 0.467 398 T N 3.416 118.003 114.554 0.056 0.000 2.916 398 T HA 0.760 5.108 4.350 -0.003 0.000 0.305 398 T C -0.304 174.437 174.700 0.069 0.000 1.119 398 T CA 0.573 62.694 62.100 0.036 0.000 1.008 398 T CB 1.257 70.136 68.868 0.019 0.000 1.129 398 T HN 1.252 nan 8.240 nan 0.000 0.480 399 G N 1.403 110.228 108.800 0.041 0.000 2.632 399 G HA2 0.421 4.379 3.960 -0.003 0.000 0.224 399 G HA3 0.421 4.379 3.960 -0.003 0.000 0.224 399 G C 0.429 175.379 174.900 0.084 0.000 1.341 399 G CA 0.215 45.351 45.100 0.059 0.000 0.880 399 G HN 2.529 nan 8.290 nan 0.000 0.566 400 G N -2.108 106.763 108.800 0.120 0.000 2.788 400 G HA2 0.588 4.547 3.960 -0.003 0.000 0.686 400 G HA3 0.588 4.547 3.960 -0.003 0.000 0.686 400 G C -0.124 174.819 174.900 0.071 0.000 1.147 400 G CA 0.839 46.029 45.100 0.150 0.000 0.755 400 G HN 3.005 nan 8.290 nan 0.000 0.634 401 A N 0.074 122.950 122.820 0.094 0.000 2.594 401 A HA 1.077 5.395 4.320 -0.003 0.000 0.296 401 A C -0.233 177.401 177.584 0.083 0.000 1.056 401 A CA 0.329 52.406 52.037 0.067 0.000 0.693 401 A CB 1.472 20.519 19.000 0.078 0.000 1.278 401 A HN 2.558 nan 8.150 nan 0.000 0.408 402 V N -0.613 119.322 119.914 0.036 0.000 2.971 402 V HA 0.952 5.070 4.120 -0.003 0.000 0.309 402 V C -0.172 175.932 176.094 0.018 0.000 1.130 402 V CA -0.194 62.134 62.300 0.047 0.000 0.964 402 V CB 1.519 33.357 31.823 0.026 0.000 1.029 402 V HN 1.742 nan 8.190 nan 0.000 0.427 403 S N 3.361 119.095 115.700 0.058 0.000 2.509 403 S HA 0.864 5.332 4.470 -0.003 0.000 0.297 403 S C -0.846 173.697 174.600 -0.096 0.000 1.118 403 S CA -0.708 57.481 58.200 -0.019 0.000 1.074 403 S CB 1.479 64.730 63.200 0.084 0.000 1.038 403 S HN 0.765 nan 8.310 nan 0.000 0.498 404 L N 3.676 124.727 121.223 -0.286 0.000 2.295 404 L HA 0.471 4.809 4.340 -0.003 0.000 0.285 404 L C 0.027 176.654 176.870 -0.405 0.000 1.035 404 L CA -0.008 54.701 54.840 -0.218 0.000 0.806 404 L CB 0.793 42.655 42.059 -0.328 0.000 1.214 404 L HN 0.731 nan 8.230 nan 0.000 0.426 405 H N 1.292 120.541 119.070 0.299 0.000 2.609 405 H HA 0.226 4.780 4.556 -0.003 0.000 0.344 405 H C -0.404 175.104 175.328 0.300 0.000 1.040 405 H CA -0.633 55.578 56.048 0.273 0.000 1.216 405 H CB 2.175 32.026 29.762 0.148 0.000 1.529 405 H HN 0.507 nan 8.280 nan 0.000 0.519 406 S N 2.149 118.034 115.700 0.307 0.000 2.575 406 S HA 0.222 4.691 4.470 -0.003 0.000 0.295 406 S C 0.489 175.081 174.600 -0.013 0.000 1.267 406 S CA -0.141 58.046 58.200 -0.020 0.000 1.074 406 S CB -0.204 63.018 63.200 0.036 0.000 0.829 406 S HN 0.772 nan 8.310 nan 0.000 0.497 407 A N 4.355 127.099 122.820 -0.128 0.000 3.308 407 A HA 0.678 4.996 4.320 -0.003 0.000 0.275 407 A C 0.514 178.032 177.584 -0.109 0.000 0.950 407 A CA 0.030 52.035 52.037 -0.054 0.000 0.987 407 A CB -0.419 18.599 19.000 0.031 0.000 1.146 407 A HN 1.907 nan 8.150 nan 0.000 0.488 408 G N -0.866 107.872 108.800 -0.103 0.000 2.629 408 G HA2 0.318 4.276 3.960 -0.003 0.000 0.686 408 G HA3 0.318 4.276 3.960 -0.003 0.000 0.686 408 G C -0.995 173.818 174.900 -0.144 0.000 1.232 408 G CA -0.364 44.672 45.100 -0.106 0.000 0.803 408 G HN 1.333 nan 8.290 nan 0.000 0.638 409 V N 0.535 120.356 119.914 -0.156 0.000 2.760 409 V HA 0.838 4.956 4.120 -0.003 0.000 0.309 409 V C 0.225 176.201 176.094 -0.197 0.000 1.077 409 V CA -0.513 61.629 62.300 -0.264 0.000 0.910 409 V CB 2.245 33.898 31.823 -0.283 0.000 1.008 409 V HN 1.142 nan 8.190 nan 0.000 0.424 410 T N 4.797 119.223 114.554 -0.213 0.000 2.829 410 T HA 0.636 4.984 4.350 -0.003 0.000 0.280 410 T C -0.776 173.851 174.700 -0.122 0.000 0.999 410 T CA -0.325 61.695 62.100 -0.134 0.000 0.983 410 T CB 1.591 70.393 68.868 -0.109 0.000 0.968 410 T HN 0.536 nan 8.240 nan 0.000 0.446 411 L N 2.760 123.934 121.223 -0.081 0.000 2.289 411 L HA 0.725 5.064 4.340 -0.003 0.000 0.285 411 L C -0.382 176.455 176.870 -0.055 0.000 1.049 411 L CA 0.265 55.064 54.840 -0.070 0.000 0.804 411 L CB 1.322 43.344 42.059 -0.060 0.000 1.195 411 L HN 0.528 nan 8.230 nan 0.000 0.428 412 S N 2.461 118.132 115.700 -0.048 0.000 2.500 412 S HA 0.709 5.177 4.470 -0.003 0.000 0.301 412 S C -0.746 173.801 174.600 -0.088 0.000 1.092 412 S CA -0.518 57.653 58.200 -0.049 0.000 1.030 412 S CB 1.626 64.809 63.200 -0.028 0.000 1.031 412 S HN 0.726 nan 8.310 nan 0.000 0.483 413 T N 2.938 117.399 114.554 -0.155 0.000 2.847 413 T HA 0.333 4.681 4.350 -0.003 0.000 0.291 413 T C -0.697 173.697 174.700 -0.509 0.000 0.998 413 T CA -0.485 61.401 62.100 -0.356 0.000 0.967 413 T CB 1.229 69.814 68.868 -0.472 0.000 0.954 413 T HN 0.554 nan 8.240 nan 0.000 0.441 414 Q N 3.212 122.769 119.800 -0.405 0.000 2.296 414 Q HA 0.437 4.776 4.340 -0.003 0.000 0.257 414 Q C -1.370 174.393 176.000 -0.394 0.000 0.942 414 Q CA -0.536 55.093 55.803 -0.289 0.000 0.939 414 Q CB 0.434 29.097 28.738 -0.126 0.000 1.198 414 Q HN 0.523 nan 8.270 nan 0.000 0.429 415 F N 2.547 122.498 119.950 0.002 0.000 2.361 415 F HA 0.357 4.883 4.527 -0.002 0.000 0.364 415 F C 0.289 176.078 175.800 -0.018 0.000 1.117 415 F CA -0.369 57.631 58.000 -0.000 0.000 1.071 415 F CB 1.779 40.778 39.000 -0.002 0.000 1.188 415 F HN 0.332 nan 8.300 nan 0.000 0.464 416 T N 1.342 115.971 114.554 0.124 0.000 2.940 416 T HA 0.158 4.506 4.350 -0.003 0.000 0.288 416 T C 0.581 175.270 174.700 -0.019 0.000 1.045 416 T CA -0.588 61.536 62.100 0.039 0.000 1.018 416 T CB 1.485 70.361 68.868 0.012 0.000 1.151 416 T HN 0.507 nan 8.240 nan 0.000 0.529 417 D N 0.008 120.316 120.400 -0.153 0.000 4.551 417 D HA -0.224 4.414 4.640 -0.003 0.000 0.191 417 D C 0.708 176.595 176.300 -0.688 0.000 1.416 417 D CA 2.180 55.903 54.000 -0.463 0.000 0.898 417 D CB -0.173 40.261 40.800 -0.610 0.000 0.859 417 D HN 0.462 nan 8.370 nan 0.000 0.592 418 F N -2.073 117.912 119.950 0.057 0.000 2.455 418 F HA 0.271 4.796 4.527 -0.003 0.000 0.278 418 F C 0.741 176.590 175.800 0.081 0.000 0.887 418 F CA -0.121 57.915 58.000 0.059 0.000 1.104 418 F CB 0.387 39.410 39.000 0.039 0.000 0.949 418 F HN -0.250 nan 8.300 nan 0.000 0.750 419 V N -0.370 119.700 119.914 0.260 0.000 3.182 419 V HA 0.643 4.762 4.120 -0.003 0.000 0.311 419 V C -0.403 175.769 176.094 0.130 0.000 1.221 419 V CA -0.962 61.449 62.300 0.183 0.000 1.060 419 V CB 1.648 33.550 31.823 0.131 0.000 1.164 419 V HN 0.116 nan 8.190 nan 0.000 0.466 420 S N 1.111 116.847 115.700 0.061 0.000 2.478 420 S HA 0.756 5.224 4.470 -0.003 0.000 0.312 420 S C -1.124 173.411 174.600 -0.108 0.000 1.094 420 S CA -0.500 57.628 58.200 -0.120 0.000 1.081 420 S CB 1.452 64.523 63.200 -0.214 0.000 1.007 420 S HN 0.699 nan 8.310 nan 0.000 0.475 421 L N 3.489 124.626 121.223 -0.143 0.000 2.287 421 L HA 0.572 4.911 4.340 -0.003 0.000 0.287 421 L C -0.833 176.016 176.870 -0.035 0.000 1.022 421 L CA -0.323 54.492 54.840 -0.042 0.000 0.814 421 L CB 0.945 42.975 42.059 -0.048 0.000 1.217 421 L HN 0.749 nan 8.230 nan 0.000 0.420 422 N N 2.820 121.576 118.700 0.095 0.000 2.492 422 N HA 0.551 5.290 4.740 -0.003 0.000 0.289 422 N C -0.944 174.761 175.510 0.324 0.000 1.133 422 N CA -0.286 52.818 53.050 0.090 0.000 0.961 422 N CB 1.872 40.336 38.487 -0.040 0.000 1.186 422 N HN 0.648 nan 8.380 nan 0.000 0.493 423 S N 0.582 116.409 115.700 0.213 0.000 2.565 423 S HA 0.600 5.069 4.470 -0.003 0.000 0.269 423 S C -1.748 172.967 174.600 0.192 0.000 1.153 423 S CA -0.747 57.667 58.200 0.356 0.000 0.835 423 S CB 0.745 64.090 63.200 0.242 0.000 1.122 423 S HN 0.350 nan 8.310 nan 0.000 0.462 424 L N 2.594 123.977 121.223 0.267 0.000 2.346 424 L HA 0.679 5.017 4.340 -0.003 0.000 0.274 424 L C -0.050 176.830 176.870 0.017 0.000 1.007 424 L CA -0.745 54.117 54.840 0.037 0.000 0.818 424 L CB 1.984 44.028 42.059 -0.024 0.000 1.284 424 L HN 0.712 nan 8.230 nan 0.000 0.424 425 R N 2.454 122.863 120.500 -0.151 0.000 2.360 425 R HA 0.489 4.827 4.340 -0.003 0.000 0.318 425 R C -1.661 174.514 176.300 -0.209 0.000 0.950 425 R CA -0.451 55.622 56.100 -0.045 0.000 0.837 425 R CB 0.843 31.133 30.300 -0.017 0.000 1.165 425 R HN 0.330 nan 8.270 nan 0.000 0.458 426 F N 3.547 123.541 119.950 0.073 0.000 2.410 426 F HA 0.416 4.941 4.527 -0.002 0.000 0.349 426 F C 0.821 176.482 175.800 -0.231 0.000 1.117 426 F CA -0.501 57.427 58.000 -0.120 0.000 1.104 426 F CB 1.223 40.154 39.000 -0.116 0.000 1.122 426 F HN 0.323 nan 8.300 nan 0.000 0.483 427 R N 3.531 123.889 120.500 -0.237 0.000 2.407 427 R HA 0.603 4.941 4.340 -0.003 0.000 0.303 427 R C -1.836 174.107 176.300 -0.596 0.000 0.981 427 R CA -0.446 55.485 56.100 -0.282 0.000 0.905 427 R CB 0.729 30.907 30.300 -0.204 0.000 1.099 427 R HN 0.516 nan 8.270 nan 0.000 0.459 428 F N 3.632 123.539 119.950 -0.072 0.000 2.507 428 F HA 0.426 4.952 4.527 -0.002 0.000 0.325 428 F C 0.247 176.133 175.800 0.144 0.000 1.116 428 F CA -0.886 57.127 58.000 0.020 0.000 0.930 428 F CB 1.650 40.617 39.000 -0.056 0.000 1.146 428 F HN 0.470 nan 8.300 nan 0.000 0.447 429 R N 2.961 123.671 120.500 0.350 0.000 2.528 429 R HA 0.840 5.179 4.340 -0.003 0.000 0.271 429 R C -1.514 174.932 176.300 0.244 0.000 1.056 429 R CA -0.701 55.576 56.100 0.295 0.000 1.117 429 R CB 1.016 31.469 30.300 0.256 0.000 1.085 429 R HN 0.678 nan 8.270 nan 0.000 0.530 430 L N 0.735 122.030 121.223 0.120 0.000 2.333 430 L HA 0.518 4.857 4.340 -0.003 0.000 0.269 430 L C -0.462 176.486 176.870 0.131 0.000 1.010 430 L CA -1.023 53.901 54.840 0.139 0.000 0.818 430 L CB 2.549 44.635 42.059 0.044 0.000 1.306 430 L HN 0.749 nan 8.230 nan 0.000 0.430 431 T N 1.109 115.771 114.554 0.179 0.000 2.848 431 T HA 0.405 4.753 4.350 -0.003 0.000 0.285 431 T C -0.322 174.444 174.700 0.111 0.000 0.995 431 T CA -0.531 61.637 62.100 0.113 0.000 0.970 431 T CB 1.961 70.899 68.868 0.116 0.000 0.976 431 T HN 0.411 nan 8.240 nan 0.000 0.441 432 V N 1.454 121.421 119.914 0.088 0.000 2.715 432 V HA 0.642 4.760 4.120 -0.003 0.000 0.299 432 V C -0.065 176.113 176.094 0.140 0.000 1.054 432 V CA -0.324 62.057 62.300 0.137 0.000 1.077 432 V CB 0.729 32.663 31.823 0.185 0.000 0.972 432 V HN 0.754 nan 8.190 nan 0.000 0.484 433 E N 1.484 121.800 120.200 0.194 0.000 2.423 433 E HA 0.493 4.841 4.350 -0.003 0.000 0.269 433 E C -0.947 175.804 176.600 0.252 0.000 0.948 433 E CA -0.933 55.573 56.400 0.176 0.000 0.802 433 E CB 1.595 31.368 29.700 0.122 0.000 1.339 433 E HN 0.789 nan 8.360 nan 0.000 0.445 434 E N 2.132 122.455 120.200 0.205 0.000 2.343 434 E HA 0.304 4.652 4.350 -0.003 0.000 0.269 434 E C -1.956 174.708 176.600 0.107 0.000 1.047 434 E CA -1.586 54.926 56.400 0.187 0.000 0.874 434 E CB 0.409 30.197 29.700 0.147 0.000 1.033 434 E HN 0.212 nan 8.360 nan 0.000 0.409 435 P HA 0.102 nan 4.420 nan 0.000 0.284 435 P C -0.348 176.920 177.300 -0.054 0.000 1.258 435 P CA -0.460 62.654 63.100 0.025 0.000 0.824 435 P CB 0.955 32.662 31.700 0.011 0.000 1.038 436 S N 1.601 117.138 115.700 -0.272 0.000 2.606 436 S HA 0.466 4.934 4.470 -0.003 0.000 0.257 436 S C 0.190 174.667 174.600 -0.204 0.000 1.327 436 S CA -0.447 57.392 58.200 -0.602 0.000 0.984 436 S CB -0.230 62.352 63.200 -1.028 0.000 0.941 436 S HN 0.481 nan 8.310 nan 0.000 0.576 437 F N -0.876 118.932 119.950 -0.237 0.000 2.541 437 F HA 0.899 5.425 4.527 -0.003 0.000 0.331 437 F C -0.113 175.631 175.800 -0.093 0.000 1.057 437 F CA -0.634 57.290 58.000 -0.126 0.000 0.975 437 F CB 1.356 40.302 39.000 -0.091 0.000 1.246 437 F HN 0.897 nan 8.300 nan 0.000 0.484 438 S N 0.722 116.506 115.700 0.141 0.000 2.643 438 S HA 0.741 5.209 4.470 -0.003 0.000 0.270 438 S C -1.495 173.161 174.600 0.092 0.000 1.166 438 S CA -1.013 57.206 58.200 0.031 0.000 0.815 438 S CB 1.444 64.616 63.200 -0.047 0.000 1.139 438 S HN 0.773 nan 8.310 nan 0.000 0.472 439 I N 2.448 123.020 120.570 0.002 0.000 2.411 439 I HA 0.327 4.495 4.170 -0.003 0.000 0.284 439 I C 0.602 176.667 176.117 -0.086 0.000 1.012 439 I CA -0.563 60.705 61.300 -0.053 0.000 1.119 439 I CB 1.917 39.807 38.000 -0.183 0.000 1.261 439 I HN 0.929 nan 8.210 nan 0.000 0.448 440 T N 2.585 117.109 114.554 -0.049 0.000 2.906 440 T HA 0.190 4.538 4.350 -0.003 0.000 0.320 440 T C 0.905 175.560 174.700 -0.074 0.000 1.088 440 T CA -0.080 61.991 62.100 -0.049 0.000 1.120 440 T CB 0.558 69.409 68.868 -0.028 0.000 1.000 440 T HN 0.816 nan 8.240 nan 0.000 0.550 441 R N -1.259 119.214 120.500 -0.047 0.000 3.951 441 R HA -0.155 4.184 4.340 -0.003 0.000 0.352 441 R C 0.316 176.602 176.300 -0.022 0.000 1.178 441 R CA 1.147 57.230 56.100 -0.028 0.000 0.949 441 R CB -2.998 27.283 30.300 -0.032 0.000 1.452 441 R HN 1.146 nan 8.270 nan 0.000 0.540 442 T N -3.748 110.769 114.554 -0.062 0.000 2.778 442 T HA 0.484 4.832 4.350 -0.003 0.000 0.293 442 T C 0.763 175.459 174.700 -0.006 0.000 1.144 442 T CA -0.687 61.373 62.100 -0.066 0.000 1.010 442 T CB 1.832 70.422 68.868 -0.463 0.000 1.325 442 T HN 0.278 nan 8.240 nan 0.000 0.515 443 R N 0.024 120.577 120.500 0.088 0.000 2.299 443 R HA 0.324 4.663 4.340 -0.003 0.000 0.197 443 R C -0.012 176.329 176.300 0.069 0.000 0.971 443 R CA -0.172 55.985 56.100 0.095 0.000 1.030 443 R CB -0.502 29.887 30.300 0.149 0.000 0.932 443 R HN 0.356 nan 8.270 nan 0.000 0.477 444 V N 2.865 122.799 119.914 0.032 0.000 2.397 444 V HA 0.132 4.251 4.120 -0.003 0.000 0.262 444 V C 0.089 176.167 176.094 -0.028 0.000 1.047 444 V CA 0.127 62.449 62.300 0.036 0.000 1.003 444 V CB 0.361 32.215 31.823 0.051 0.000 1.037 444 V HN 0.524 nan 8.190 nan 0.000 0.480 445 S N 4.778 120.446 115.700 -0.052 0.000 2.556 445 S HA 0.681 5.149 4.470 -0.003 0.000 0.271 445 S C -0.171 174.332 174.600 -0.162 0.000 1.135 445 S CA -1.085 57.052 58.200 -0.105 0.000 0.858 445 S CB 1.799 64.963 63.200 -0.060 0.000 1.114 445 S HN 0.714 nan 8.310 nan 0.000 0.468 446 R N 0.403 120.762 120.500 -0.235 0.000 3.333 446 R HA -0.129 4.209 4.340 -0.003 0.000 0.256 446 R C -0.822 175.247 176.300 -0.386 0.000 1.010 446 R CA 0.614 56.534 56.100 -0.299 0.000 0.680 446 R CB -2.236 27.993 30.300 -0.120 0.000 1.102 446 R HN 0.661 nan 8.270 nan 0.000 0.440 447 L N 0.536 121.366 121.223 -0.655 0.000 2.343 447 L HA 0.470 4.808 4.340 -0.003 0.000 0.275 447 L C 0.195 176.661 176.870 -0.674 0.000 1.056 447 L CA -0.803 53.671 54.840 -0.610 0.000 0.804 447 L CB 0.810 42.309 42.059 -0.932 0.000 1.203 447 L HN -0.024 nan 8.230 nan 0.000 0.440 448 Y N 0.659 120.919 120.300 -0.067 0.000 2.341 448 Y HA 0.705 5.253 4.550 -0.003 0.000 0.337 448 Y C 0.687 176.728 175.900 0.235 0.000 1.014 448 Y CA -0.155 58.000 58.100 0.093 0.000 1.111 448 Y CB 2.040 40.539 38.460 0.064 0.000 1.194 448 Y HN 0.707 nan 8.280 nan 0.000 0.462 449 G N 1.658 110.690 108.800 0.386 0.000 2.369 449 G HA2 0.226 4.184 3.960 -0.003 0.000 0.307 449 G HA3 0.226 4.184 3.960 -0.003 0.000 0.307 449 G C -2.679 172.318 174.900 0.163 0.000 1.327 449 G CA -1.221 44.035 45.100 0.259 0.000 0.963 449 G HN 0.530 nan 8.290 nan 0.000 0.590 450 L N 1.547 122.771 121.223 0.002 0.000 2.294 450 L HA 0.733 5.071 4.340 -0.003 0.000 0.283 450 L C -2.290 174.467 176.870 -0.188 0.000 1.015 450 L CA -1.964 52.816 54.840 -0.100 0.000 0.831 450 L CB 1.654 43.656 42.059 -0.095 0.000 1.217 450 L HN 0.341 nan 8.230 nan 0.000 0.420 451 P HA 0.243 nan 4.420 nan 0.000 0.274 451 P C -0.350 176.646 177.300 -0.505 0.000 1.246 451 P CA -0.291 62.496 63.100 -0.521 0.000 0.795 451 P CB 0.904 32.148 31.700 -0.760 0.000 1.006 452 A N 1.127 123.497 122.820 -0.749 0.000 2.238 452 A HA 0.176 4.495 4.320 -0.003 0.000 0.208 452 A C 1.905 179.088 177.584 -0.669 0.000 1.177 452 A CA 1.167 52.485 52.037 -1.198 0.000 0.804 452 A CB -1.395 16.774 19.000 -1.385 0.000 0.823 452 A HN 0.514 nan 8.150 nan 0.000 0.482 453 A N 0.271 122.779 122.820 -0.520 0.000 1.877 453 A HA -0.102 4.217 4.320 -0.003 0.000 0.216 453 A C 1.249 178.608 177.584 -0.375 0.000 1.186 453 A CA 1.731 53.452 52.037 -0.527 0.000 0.620 453 A CB -0.188 18.528 19.000 -0.474 0.000 0.822 453 A HN 0.498 nan 8.150 nan 0.000 0.443 454 N N -1.841 116.718 118.700 -0.234 0.000 2.679 454 N HA 0.153 4.891 4.740 -0.003 0.000 0.240 454 N C -2.451 173.016 175.510 -0.071 0.000 1.537 454 N CA -1.036 51.956 53.050 -0.097 0.000 0.793 454 N CB 0.925 39.401 38.487 -0.018 0.000 1.391 454 N HN 0.044 nan 8.380 nan 0.000 0.524 455 P HA -0.013 nan 4.420 nan 0.000 0.226 455 P C 0.294 177.720 177.300 0.210 0.000 1.153 455 P CA 0.845 63.919 63.100 -0.044 0.000 0.777 455 P CB 0.514 32.078 31.700 -0.227 0.000 0.794 456 N N -0.282 118.544 118.700 0.210 0.000 2.422 456 N HA -0.047 4.691 4.740 -0.003 0.000 0.181 456 N C 0.572 176.071 175.510 -0.018 0.000 1.080 456 N CA 0.222 53.367 53.050 0.158 0.000 0.893 456 N CB -1.081 37.435 38.487 0.049 0.000 0.973 456 N HN 0.016 nan 8.380 nan 0.000 0.456 457 N N 0.832 119.540 118.700 0.012 0.000 2.714 457 N HA -0.215 4.523 4.740 -0.003 0.000 0.252 457 N C 0.786 176.247 175.510 -0.082 0.000 1.014 457 N CA 1.082 54.117 53.050 -0.025 0.000 0.735 457 N CB -1.461 37.030 38.487 0.007 0.000 0.924 457 N HN 0.506 nan 8.380 nan 0.000 0.540 458 G N -1.313 107.435 108.800 -0.086 0.000 2.196 458 G HA2 -0.381 3.577 3.960 -0.003 0.000 0.268 458 G HA3 -0.381 3.577 3.960 -0.003 0.000 0.268 458 G C 0.200 174.993 174.900 -0.178 0.000 0.975 458 G CA 1.021 46.056 45.100 -0.108 0.000 0.648 458 G HN 0.663 nan 8.290 nan 0.000 0.538 459 K N -0.106 120.131 120.400 -0.272 0.000 2.185 459 K HA 0.378 4.696 4.320 -0.003 0.000 0.271 459 K C 1.108 177.457 176.600 -0.418 0.000 1.013 459 K CA 0.026 56.059 56.287 -0.423 0.000 0.943 459 K CB 1.097 33.194 32.500 -0.671 0.000 0.998 459 K HN 0.135 nan 8.250 nan 0.000 0.468 460 E N 1.779 121.705 120.200 -0.456 0.000 2.216 460 E HA -0.110 4.239 4.350 -0.003 0.000 0.192 460 E C -0.683 175.657 176.600 -0.434 0.000 0.988 460 E CA 1.240 57.444 56.400 -0.325 0.000 0.834 460 E CB 0.131 29.721 29.700 -0.184 0.000 0.772 460 E HN 0.487 nan 8.360 nan 0.000 0.479 461 Y N -4.224 115.711 120.300 -0.609 0.000 2.732 461 Y HA 0.475 5.023 4.550 -0.003 0.000 0.342 461 Y C -1.654 173.746 175.900 -0.833 0.000 1.203 461 Y CA -1.815 55.803 58.100 -0.803 0.000 1.092 461 Y CB 0.113 37.971 38.460 -1.004 0.000 1.345 461 Y HN -0.237 nan 8.280 nan 0.000 0.458 462 Y N 1.103 121.050 120.300 -0.587 0.000 2.419 462 Y HA 0.603 5.151 4.550 -0.003 0.000 0.328 462 Y C -0.061 175.523 175.900 -0.527 0.000 1.162 462 Y CA -0.807 56.895 58.100 -0.663 0.000 1.174 462 Y CB 2.021 39.851 38.460 -1.049 0.000 1.228 462 Y HN 0.736 nan 8.280 nan 0.000 0.473 463 E N 1.161 121.313 120.200 -0.081 0.000 2.272 463 E HA 0.681 5.029 4.350 -0.003 0.000 0.269 463 E C -2.120 174.481 176.600 0.001 0.000 0.877 463 E CA -0.668 55.710 56.400 -0.036 0.000 0.755 463 E CB 1.718 31.436 29.700 0.030 0.000 1.192 463 E HN 0.440 nan 8.360 nan 0.000 0.422 464 V N 2.937 122.865 119.914 0.022 0.000 2.483 464 V HA 0.773 4.891 4.120 -0.003 0.000 0.297 464 V C -0.482 175.588 176.094 -0.040 0.000 1.027 464 V CA -0.380 61.921 62.300 0.003 0.000 0.855 464 V CB 1.252 33.074 31.823 -0.003 0.000 0.995 464 V HN 0.805 nan 8.190 nan 0.000 0.424 465 A N 3.436 126.237 122.820 -0.032 0.000 2.423 465 A HA 1.080 5.398 4.320 -0.003 0.000 0.304 465 A C 0.161 177.741 177.584 -0.007 0.000 1.104 465 A CA 0.067 52.074 52.037 -0.049 0.000 0.757 465 A CB 2.161 21.131 19.000 -0.049 0.000 1.313 465 A HN 1.438 nan 8.150 nan 0.000 0.423 466 G N -0.065 108.738 108.800 0.005 0.000 2.435 466 G HA2 0.513 4.471 3.960 -0.003 0.000 0.228 466 G HA3 0.513 4.471 3.960 -0.003 0.000 0.228 466 G C -1.435 173.512 174.900 0.077 0.000 1.198 466 G CA -0.779 44.347 45.100 0.045 0.000 0.948 466 G HN 0.745 nan 8.290 nan 0.000 0.487 467 R N -0.916 119.646 120.500 0.102 0.000 2.750 467 R HA 0.679 5.018 4.340 -0.003 0.000 0.281 467 R C -1.809 174.610 176.300 0.198 0.000 0.972 467 R CA -0.586 55.596 56.100 0.138 0.000 0.912 467 R CB 2.495 32.852 30.300 0.095 0.000 1.187 467 R HN 0.395 nan 8.270 nan 0.000 0.464 468 F N 0.279 120.274 119.950 0.075 0.000 2.551 468 F HA 0.497 5.022 4.527 -0.003 0.000 0.316 468 F C -0.841 175.013 175.800 0.089 0.000 1.089 468 F CA -0.315 57.741 58.000 0.095 0.000 0.915 468 F CB 2.265 41.335 39.000 0.116 0.000 1.186 468 F HN 0.311 nan 8.300 nan 0.000 0.456 469 S N 5.569 121.059 115.700 -0.350 0.000 2.605 469 S HA 0.639 5.107 4.470 -0.003 0.000 0.308 469 S C -1.614 172.891 174.600 -0.157 0.000 1.113 469 S CA -0.516 57.612 58.200 -0.119 0.000 1.049 469 S CB 1.540 64.671 63.200 -0.116 0.000 1.001 469 S HN 0.620 nan 8.310 nan 0.000 0.480 470 L N 4.770 126.083 121.223 0.149 0.000 2.362 470 L HA 0.700 5.039 4.340 -0.003 0.000 0.275 470 L C -1.480 175.510 176.870 0.199 0.000 0.998 470 L CA -0.346 54.623 54.840 0.215 0.000 0.820 470 L CB 0.902 43.190 42.059 0.380 0.000 1.270 470 L HN 0.654 nan 8.230 nan 0.000 0.415 471 I N 4.931 125.576 120.570 0.124 0.000 2.382 471 I HA 0.522 4.691 4.170 -0.003 0.000 0.286 471 I C -0.362 175.839 176.117 0.140 0.000 1.002 471 I CA -0.220 61.144 61.300 0.106 0.000 1.135 471 I CB 1.618 39.643 38.000 0.043 0.000 1.288 471 I HN 0.819 nan 8.210 nan 0.000 0.448 472 S N 6.208 122.032 115.700 0.206 0.000 2.627 472 S HA 0.692 5.160 4.470 -0.003 0.000 0.283 472 S C -1.041 173.706 174.600 0.246 0.000 1.127 472 S CA -0.887 57.445 58.200 0.220 0.000 0.863 472 S CB 2.349 65.692 63.200 0.239 0.000 1.121 472 S HN 0.423 nan 8.310 nan 0.000 0.479 473 L N 2.621 124.012 121.223 0.280 0.000 2.264 473 L HA 0.738 5.076 4.340 -0.003 0.000 0.289 473 L C -0.606 176.610 176.870 0.576 0.000 1.044 473 L CA -0.256 54.789 54.840 0.341 0.000 0.807 473 L CB 1.054 43.234 42.059 0.201 0.000 1.192 473 L HN 0.803 nan 8.230 nan 0.000 0.425 474 V N 2.942 123.176 119.914 0.533 0.000 3.001 474 V HA 0.765 4.883 4.120 -0.003 0.000 0.314 474 V C -2.618 173.562 176.094 0.144 0.000 1.099 474 V CA -2.638 59.929 62.300 0.446 0.000 0.989 474 V CB 1.436 33.426 31.823 0.278 0.000 1.040 474 V HN 0.608 nan 8.190 nan 0.000 0.434 475 P HA 0.195 nan 4.420 nan 0.000 0.266 475 P C -0.058 177.064 177.300 -0.297 0.000 1.193 475 P CA 0.587 63.260 63.100 -0.712 0.000 0.770 475 P CB 0.412 31.754 31.700 -0.596 0.000 0.836 476 S N 0.000 115.531 115.700 -0.281 0.000 2.498 476 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 476 S CA 0.000 58.126 58.200 -0.123 0.000 1.107 476 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 476 S HN 0.000 nan 8.310 nan 0.000 0.517