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 3c5f_1_A DATA FIRST_RESID 250 DATA SEQUENCE TNHNLHITEK LEVLAKAYSV QGDKWRALGY AKAINALKSF HKPVTSYQEA DATA SEQUENCE CSIPGIGKRM AEKIIEILES GHLRKLDHIS ESVPVLELFS NIWGAGTKTA DATA SEQUENCE QMWYQQGFRS LEDIRSQASL TTQQAIGLKH YSDFLERMPR EEATEIEQTV DATA SEQUENCE QKAAQAFNSG LLCVACGSYR RGKATCGDVD VLITHPDGRS HRGIFSRLLD DATA SEQUENCE SLRQEGFLTD DLVSQEENGQ QQKYLGVCRL PGPGRRHRRL DIIVVPYSEF DATA SEQUENCE ACALLYFTGS AHFNRSMAAL AKTKGMSLSE HALSTAVVRN THGCKVGPGR DATA SEQUENCE VLPTPTEKDV FRLLGLPYRE PAERDW 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 250 T HA 0.000 nan 4.350 nan 0.000 0.228 250 T C 0.000 174.551 174.700 -0.249 0.000 1.109 250 T CA 0.000 61.982 62.100 -0.197 0.000 1.349 250 T CB 0.000 68.833 68.868 -0.058 0.000 0.612 251 N N 1.805 120.386 118.700 -0.197 0.000 2.621 251 N HA 0.232 4.972 4.740 0.000 0.000 0.237 251 N C 0.406 175.860 175.510 -0.094 0.000 0.997 251 N CA -0.250 52.755 53.050 -0.075 0.000 0.918 251 N CB 0.300 38.806 38.487 0.031 0.000 1.122 251 N HN 0.212 nan 8.380 nan 0.000 0.510 252 H N 1.558 120.687 119.070 0.099 0.000 2.555 252 H HA 0.161 4.717 4.556 0.000 0.000 0.269 252 H C -0.073 175.357 175.328 0.170 0.000 0.988 252 H CA 0.504 56.611 56.048 0.097 0.000 1.178 252 H CB 0.464 30.263 29.762 0.063 0.000 1.373 252 H HN 0.546 nan 8.280 nan 0.000 0.588 253 N N 0.700 119.550 118.700 0.250 0.000 2.338 253 N HA -0.008 4.732 4.740 0.000 0.000 0.251 253 N C 1.576 177.177 175.510 0.153 0.000 1.199 253 N CA -0.045 53.136 53.050 0.218 0.000 0.879 253 N CB 0.823 39.362 38.487 0.086 0.000 1.159 253 N HN 0.150 nan 8.380 nan 0.000 0.514 254 L N 2.666 124.022 121.223 0.221 0.000 1.997 254 L HA -0.261 4.079 4.340 0.000 0.000 0.216 254 L C 2.569 179.535 176.870 0.160 0.000 1.074 254 L CA 2.077 57.008 54.840 0.152 0.000 0.763 254 L CB -0.717 41.419 42.059 0.129 0.000 0.890 254 L HN 0.373 nan 8.230 nan 0.000 0.434 255 H N -1.156 117.933 119.070 0.031 0.000 2.492 255 H HA -0.176 4.380 4.556 0.000 0.000 0.296 255 H C 2.073 177.417 175.328 0.026 0.000 1.095 255 H CA 2.174 58.240 56.048 0.031 0.000 1.281 255 H CB -0.896 28.886 29.762 0.034 0.000 1.374 255 H HN 0.519 nan 8.280 nan 0.000 0.545 256 I N 1.267 121.604 120.570 -0.387 0.000 2.512 256 I HA -0.144 4.026 4.170 0.000 0.000 0.247 256 I C 2.662 178.698 176.117 -0.135 0.000 1.094 256 I CA 1.168 62.276 61.300 -0.321 0.000 1.427 256 I CB -0.249 37.499 38.000 -0.420 0.000 1.149 256 I HN 0.338 nan 8.210 nan 0.000 0.438 257 T N -1.345 113.152 114.554 -0.094 0.000 2.849 257 T HA -0.165 4.185 4.350 0.000 0.000 0.270 257 T C 1.520 176.206 174.700 -0.023 0.000 1.066 257 T CA 1.288 63.354 62.100 -0.057 0.000 1.130 257 T CB -0.461 68.376 68.868 -0.052 0.000 0.864 257 T HN 0.365 nan 8.240 nan 0.000 0.481 258 E N 0.939 121.136 120.200 -0.005 0.000 2.051 258 E HA -0.125 4.225 4.350 0.000 0.000 0.192 258 E C 2.471 179.075 176.600 0.006 0.000 0.991 258 E CA 0.994 57.402 56.400 0.013 0.000 0.799 258 E CB -0.032 29.689 29.700 0.034 0.000 0.748 258 E HN 0.401 nan 8.360 nan 0.000 0.449 259 K N 0.751 121.149 120.400 -0.004 0.000 2.025 259 K HA -0.078 4.242 4.320 0.000 0.000 0.207 259 K C 2.291 178.887 176.600 -0.007 0.000 1.049 259 K CA 0.767 57.048 56.287 -0.011 0.000 0.933 259 K CB -0.442 32.042 32.500 -0.027 0.000 0.714 259 K HN 0.197 nan 8.250 nan 0.000 0.438 260 L N 0.891 122.121 121.223 0.011 0.000 2.083 260 L HA -0.167 4.173 4.340 0.000 0.000 0.209 260 L C 2.350 179.265 176.870 0.075 0.000 1.083 260 L CA 1.184 56.077 54.840 0.088 0.000 0.752 260 L CB -0.380 41.729 42.059 0.083 0.000 0.899 260 L HN 0.266 nan 8.230 nan 0.000 0.433 261 E N -0.314 119.901 120.200 0.026 0.000 2.153 261 E HA -0.185 4.165 4.350 0.000 0.000 0.194 261 E C 2.208 178.795 176.600 -0.022 0.000 0.988 261 E CA 1.087 57.494 56.400 0.011 0.000 0.811 261 E CB 0.115 29.820 29.700 0.009 0.000 0.746 261 E HN 0.286 nan 8.360 nan 0.000 0.466 262 V N 1.004 120.897 119.914 -0.034 0.000 2.358 262 V HA -0.243 3.877 4.120 0.000 0.000 0.246 262 V C 2.253 178.268 176.094 -0.133 0.000 1.047 262 V CA 1.306 63.568 62.300 -0.064 0.000 1.035 262 V CB -0.334 31.459 31.823 -0.050 0.000 0.658 262 V HN 0.325 nan 8.190 nan 0.000 0.452 263 L N -0.253 120.869 121.223 -0.167 0.000 2.044 263 L HA -0.102 4.238 4.340 0.000 0.000 0.205 263 L C 2.723 179.345 176.870 -0.414 0.000 1.075 263 L CA 1.463 56.104 54.840 -0.333 0.000 0.747 263 L CB -0.614 41.266 42.059 -0.298 0.000 0.903 263 L HN 0.364 nan 8.230 nan 0.000 0.435 264 A N 0.201 122.822 122.820 -0.331 0.000 1.873 264 A HA -0.331 3.989 4.320 0.000 0.000 0.218 264 A C 2.324 179.846 177.584 -0.104 0.000 1.193 264 A CA 2.392 54.299 52.037 -0.216 0.000 0.629 264 A CB -0.634 18.357 19.000 -0.015 0.000 0.826 264 A HN 0.387 nan 8.150 nan 0.000 0.447 265 K N -0.474 119.873 120.400 -0.089 0.000 2.063 265 K HA -0.126 4.194 4.320 0.000 0.000 0.208 265 K C 2.149 178.689 176.600 -0.101 0.000 1.048 265 K CA 1.362 57.611 56.287 -0.064 0.000 0.928 265 K CB -0.365 32.107 32.500 -0.047 0.000 0.713 265 K HN 0.391 nan 8.250 nan 0.000 0.442 266 A N 0.438 123.149 122.820 -0.181 0.000 1.858 266 A HA -0.180 4.140 4.320 0.000 0.000 0.216 266 A C 1.955 179.408 177.584 -0.218 0.000 1.190 266 A CA 1.503 53.397 52.037 -0.238 0.000 0.617 266 A CB -0.991 17.792 19.000 -0.361 0.000 0.827 266 A HN 0.427 nan 8.150 nan 0.000 0.443 267 Y N 0.206 120.399 120.300 -0.179 0.000 2.165 267 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 267 Y C 3.192 179.016 175.900 -0.125 0.000 1.155 267 Y CA 1.130 59.135 58.100 -0.158 0.000 1.164 267 Y CB -0.871 37.467 38.460 -0.204 0.000 0.978 267 Y HN 0.368 nan 8.280 nan 0.000 0.513 268 S N -0.082 115.641 115.700 0.038 0.000 2.351 268 S HA -0.186 4.284 4.470 0.000 0.000 0.220 268 S C 2.278 176.857 174.600 -0.036 0.000 1.035 268 S CA 2.010 60.202 58.200 -0.013 0.000 1.031 268 S CB -0.979 62.211 63.200 -0.017 0.000 0.928 268 S HN 0.345 nan 8.310 nan 0.000 0.433 269 V N 0.093 119.982 119.914 -0.042 0.000 3.026 269 V HA -0.033 4.087 4.120 0.000 0.000 0.265 269 V C 1.718 177.779 176.094 -0.055 0.000 1.121 269 V CA 1.833 64.107 62.300 -0.044 0.000 1.142 269 V CB -1.002 30.794 31.823 -0.045 0.000 0.730 269 V HN 0.562 nan 8.190 nan 0.000 0.503 270 Q N 0.527 120.295 119.800 -0.053 0.000 2.360 270 Q HA 0.341 4.681 4.340 0.000 0.000 0.202 270 Q C 1.767 177.743 176.000 -0.040 0.000 0.915 270 Q CA 0.524 56.296 55.803 -0.052 0.000 0.943 270 Q CB 0.625 29.337 28.738 -0.042 0.000 1.064 270 Q HN 0.914 nan 8.270 nan 0.000 0.511 271 G N 1.523 110.292 108.800 -0.052 0.000 2.199 271 G HA2 -0.238 3.722 3.960 0.000 0.000 0.254 271 G HA3 -0.238 3.722 3.960 0.000 0.000 0.254 271 G C 0.133 174.977 174.900 -0.093 0.000 0.982 271 G CA 0.175 45.228 45.100 -0.079 0.000 0.632 271 G HN 0.377 nan 8.290 nan 0.000 0.529 272 D N 1.679 122.053 120.400 -0.043 0.000 2.671 272 D HA 0.176 4.817 4.640 0.000 0.000 0.228 272 D C 2.025 178.255 176.300 -0.118 0.000 1.102 272 D CA 0.559 54.530 54.000 -0.048 0.000 1.044 272 D CB -0.209 40.610 40.800 0.032 0.000 1.113 272 D HN 0.730 nan 8.370 nan 0.000 0.480 273 K N 0.080 120.320 120.400 -0.265 0.000 2.063 273 K HA -0.192 4.128 4.320 0.000 0.000 0.208 273 K C 1.672 178.067 176.600 -0.342 0.000 1.048 273 K CA 1.070 57.116 56.287 -0.401 0.000 0.928 273 K CB -0.432 31.653 32.500 -0.692 0.000 0.713 273 K HN 0.317 nan 8.250 nan 0.000 0.442 274 W N 1.316 122.601 121.300 -0.025 0.000 2.388 274 W HA 0.079 4.739 4.660 0.000 0.000 0.294 274 W C 2.704 179.198 176.519 -0.042 0.000 1.212 274 W CA 0.259 57.587 57.345 -0.029 0.000 1.271 274 W CB -0.070 29.367 29.460 -0.037 0.000 1.126 274 W HN 0.062 nan 8.180 nan 0.000 0.535 275 R N 0.749 121.307 120.500 0.096 0.000 2.096 275 R HA -0.127 4.213 4.340 0.000 0.000 0.235 275 R C 2.243 178.577 176.300 0.057 0.000 1.127 275 R CA 1.592 57.669 56.100 -0.039 0.000 0.968 275 R CB -0.439 29.624 30.300 -0.395 0.000 0.861 275 R HN 0.147 nan 8.270 nan 0.000 0.440 276 A N 0.696 123.535 122.820 0.033 0.000 1.929 276 A HA -0.121 4.199 4.320 0.000 0.000 0.216 276 A C 1.954 179.620 177.584 0.137 0.000 1.176 276 A CA 0.879 52.967 52.037 0.085 0.000 0.628 276 A CB -0.457 18.563 19.000 0.033 0.000 0.816 276 A HN 0.353 nan 8.150 nan 0.000 0.444 277 L N 0.305 121.603 121.223 0.125 0.000 2.046 277 L HA -0.010 4.330 4.340 0.000 0.000 0.208 277 L C 2.334 179.277 176.870 0.122 0.000 1.077 277 L CA 2.336 57.267 54.840 0.151 0.000 0.747 277 L CB -1.114 41.075 42.059 0.218 0.000 0.896 277 L HN 0.284 nan 8.230 nan 0.000 0.432 278 G N -1.582 107.295 108.800 0.128 0.000 2.446 278 G HA2 -0.343 3.617 3.960 0.000 0.000 0.217 278 G HA3 -0.343 3.617 3.960 0.000 0.000 0.217 278 G C 1.430 176.326 174.900 -0.006 0.000 1.168 278 G CA 1.126 46.252 45.100 0.042 0.000 0.771 278 G HN 0.466 nan 8.290 nan 0.000 0.551 279 Y N 1.385 121.657 120.300 -0.046 0.000 2.128 279 Y HA -0.035 4.515 4.550 0.000 0.000 0.284 279 Y C 3.206 179.045 175.900 -0.102 0.000 1.154 279 Y CA 1.070 59.136 58.100 -0.056 0.000 1.149 279 Y CB -0.565 37.895 38.460 -0.001 0.000 0.976 279 Y HN 0.271 nan 8.280 nan 0.000 0.505 280 A N 0.317 123.175 122.820 0.064 0.000 1.873 280 A HA -0.298 4.022 4.320 0.000 0.000 0.218 280 A C 2.204 179.617 177.584 -0.284 0.000 1.193 280 A CA 2.374 54.343 52.037 -0.114 0.000 0.629 280 A CB -0.691 18.268 19.000 -0.069 0.000 0.826 280 A HN 0.458 nan 8.150 nan 0.000 0.447 281 K N -0.543 119.727 120.400 -0.217 0.000 2.152 281 K HA -0.073 4.247 4.320 0.000 0.000 0.206 281 K C 2.275 178.727 176.600 -0.247 0.000 1.048 281 K CA 1.087 57.234 56.287 -0.234 0.000 0.933 281 K CB -0.316 32.106 32.500 -0.129 0.000 0.721 281 K HN 0.487 nan 8.250 nan 0.000 0.447 282 A N 1.504 124.190 122.820 -0.224 0.000 1.872 282 A HA -0.102 4.218 4.320 0.000 0.000 0.214 282 A C 2.105 179.535 177.584 -0.257 0.000 1.187 282 A CA 1.067 52.958 52.037 -0.243 0.000 0.614 282 A CB -0.481 18.348 19.000 -0.286 0.000 0.826 282 A HN 0.141 nan 8.150 nan 0.000 0.442 283 I N 0.193 120.616 120.570 -0.246 0.000 2.226 283 I HA -0.270 3.900 4.170 0.000 0.000 0.245 283 I C 2.084 177.956 176.117 -0.408 0.000 1.100 283 I CA 1.241 62.389 61.300 -0.254 0.000 1.374 283 I CB -0.550 37.337 38.000 -0.188 0.000 1.057 283 I HN 0.310 nan 8.210 nan 0.000 0.413 284 N N 1.301 119.641 118.700 -0.599 0.000 2.120 284 N HA -0.132 4.608 4.740 0.000 0.000 0.188 284 N C 1.926 177.040 175.510 -0.660 0.000 1.024 284 N CA 1.659 54.055 53.050 -1.090 0.000 0.852 284 N CB -0.421 37.278 38.487 -1.313 0.000 1.003 284 N HN 0.350 nan 8.380 nan 0.000 0.424 285 A N 1.249 123.856 122.820 -0.356 0.000 1.933 285 A HA -0.061 4.259 4.320 0.000 0.000 0.218 285 A C 2.392 179.926 177.584 -0.084 0.000 1.175 285 A CA 0.881 52.832 52.037 -0.143 0.000 0.628 285 A CB -0.659 18.255 19.000 -0.145 0.000 0.814 285 A HN 0.210 nan 8.150 nan 0.000 0.444 286 L N -0.915 120.214 121.223 -0.157 0.000 2.027 286 L HA -0.193 4.147 4.340 0.000 0.000 0.206 286 L C 2.603 179.490 176.870 0.029 0.000 1.074 286 L CA 1.733 56.520 54.840 -0.088 0.000 0.745 286 L CB -0.453 41.524 42.059 -0.136 0.000 0.898 286 L HN 0.378 nan 8.230 nan 0.000 0.433 287 K N -0.043 120.330 120.400 -0.045 0.000 2.063 287 K HA -0.167 4.153 4.320 0.000 0.000 0.208 287 K C 2.039 178.784 176.600 0.243 0.000 1.048 287 K CA 1.848 58.178 56.287 0.072 0.000 0.928 287 K CB -0.183 32.308 32.500 -0.015 0.000 0.713 287 K HN 0.355 nan 8.250 nan 0.000 0.442 288 S N 0.042 115.929 115.700 0.312 0.000 2.593 288 S HA 0.023 4.494 4.470 0.000 0.000 0.217 288 S C 0.425 175.222 174.600 0.329 0.000 0.966 288 S CA -0.499 57.922 58.200 0.367 0.000 0.914 288 S CB -0.283 63.203 63.200 0.478 0.000 0.776 288 S HN 0.100 nan 8.310 nan 0.000 0.523 289 F N 4.708 124.731 119.950 0.122 0.000 2.572 289 F HA 0.215 4.742 4.527 0.000 0.000 0.370 289 F C 1.698 177.577 175.800 0.131 0.000 1.103 289 F CA -1.048 57.009 58.000 0.096 0.000 1.286 289 F CB 0.486 39.490 39.000 0.006 0.000 1.105 289 F HN 0.373 nan 8.300 nan 0.000 0.583 290 H N 2.469 121.297 119.070 -0.404 0.000 2.518 290 H HA 0.027 4.583 4.556 0.000 0.000 0.292 290 H C -0.000 175.201 175.328 -0.211 0.000 1.068 290 H CA 1.427 57.325 56.048 -0.250 0.000 1.275 290 H CB -0.126 29.438 29.762 -0.330 0.000 1.375 290 H HN 0.517 nan 8.280 nan 0.000 0.563 291 K N -1.643 118.283 120.400 -0.789 0.000 2.556 291 K HA 0.499 4.819 4.320 0.000 0.000 0.289 291 K C -3.434 173.081 176.600 -0.141 0.000 1.040 291 K CA -2.384 53.550 56.287 -0.588 0.000 0.894 291 K CB 1.200 33.331 32.500 -0.616 0.000 1.547 291 K HN -0.181 nan 8.250 nan 0.000 0.417 292 P HA 0.083 nan 4.420 nan 0.000 0.276 292 P C -0.704 176.687 177.300 0.152 0.000 1.230 292 P CA -0.525 62.656 63.100 0.135 0.000 0.776 292 P CB 0.821 32.583 31.700 0.103 0.000 0.888 293 V N 3.362 123.382 119.914 0.177 0.000 2.529 293 V HA 0.039 4.159 4.120 0.000 0.000 0.292 293 V C 1.472 177.616 176.094 0.082 0.000 1.028 293 V CA 1.037 63.401 62.300 0.106 0.000 1.074 293 V CB 0.235 32.033 31.823 -0.041 0.000 0.958 293 V HN 0.756 nan 8.190 nan 0.000 0.481 294 T N -0.668 113.932 114.554 0.078 0.000 3.044 294 T HA 0.304 4.654 4.350 0.000 0.000 0.260 294 T C 0.348 175.083 174.700 0.057 0.000 1.019 294 T CA 0.337 62.477 62.100 0.065 0.000 0.921 294 T CB 0.158 69.062 68.868 0.060 0.000 1.053 294 T HN 0.837 nan 8.240 nan 0.000 0.533 295 S N -0.735 114.994 115.700 0.049 0.000 2.567 295 S HA 0.432 4.902 4.470 0.000 0.000 0.270 295 S C 0.093 174.733 174.600 0.067 0.000 1.152 295 S CA -0.904 57.337 58.200 0.068 0.000 0.835 295 S CB 0.869 64.113 63.200 0.074 0.000 1.115 295 S HN 0.058 nan 8.310 nan 0.000 0.459 296 Y N 1.413 121.698 120.300 -0.026 0.000 2.081 296 Y HA -0.209 4.341 4.550 0.000 0.000 0.280 296 Y C 2.709 178.583 175.900 -0.045 0.000 1.163 296 Y CA 2.601 60.676 58.100 -0.041 0.000 1.135 296 Y CB -0.267 38.174 38.460 -0.032 0.000 0.970 296 Y HN 0.922 nan 8.280 nan 0.000 0.498 297 Q N 0.184 120.122 119.800 0.229 0.000 2.077 297 Q HA -0.325 4.015 4.340 0.000 0.000 0.206 297 Q C 2.353 178.355 176.000 0.002 0.000 0.989 297 Q CA 2.248 58.125 55.803 0.123 0.000 0.853 297 Q CB -0.342 28.463 28.738 0.111 0.000 0.907 297 Q HN 0.710 nan 8.270 nan 0.000 0.418 298 E N -0.568 119.634 120.200 0.004 0.000 2.058 298 E HA -0.237 4.114 4.350 0.000 0.000 0.194 298 E C 1.843 178.343 176.600 -0.167 0.000 0.997 298 E CA 1.070 57.458 56.400 -0.021 0.000 0.801 298 E CB -0.194 29.531 29.700 0.042 0.000 0.746 298 E HN 0.463 nan 8.360 nan 0.000 0.450 299 A N 0.740 123.424 122.820 -0.225 0.000 1.865 299 A HA -0.246 4.075 4.320 0.000 0.000 0.217 299 A C 2.539 179.920 177.584 -0.338 0.000 1.191 299 A CA 1.585 53.419 52.037 -0.339 0.000 0.623 299 A CB -1.257 17.540 19.000 -0.340 0.000 0.826 299 A HN 0.564 nan 8.150 nan 0.000 0.444 300 C N 0.212 119.307 119.300 -0.342 0.000 2.411 300 C HA -0.084 4.376 4.460 0.000 0.000 0.279 300 C C 3.403 178.289 174.990 -0.173 0.000 1.288 300 C CA 1.570 60.419 59.018 -0.282 0.000 1.764 300 C CB -1.316 26.265 27.740 -0.265 0.000 1.974 300 C HN 0.799 nan 8.230 nan 0.000 0.498 301 S N 0.039 115.658 115.700 -0.135 0.000 2.447 301 S HA 0.009 4.480 4.470 0.000 0.000 0.233 301 S C 0.553 175.102 174.600 -0.085 0.000 1.006 301 S CA 0.652 58.808 58.200 -0.073 0.000 0.957 301 S CB -0.688 62.501 63.200 -0.018 0.000 0.773 301 S HN 0.622 nan 8.310 nan 0.000 0.507 302 I N 4.408 124.875 120.570 -0.171 0.000 2.517 302 I HA 0.201 4.371 4.170 0.000 0.000 0.285 302 I C -2.093 173.949 176.117 -0.124 0.000 1.106 302 I CA -2.181 59.017 61.300 -0.171 0.000 1.402 302 I CB 0.456 38.248 38.000 -0.347 0.000 1.399 302 I HN 0.125 nan 8.210 nan 0.000 0.535 303 P HA 0.063 nan 4.420 nan 0.000 0.267 303 P C 0.700 177.952 177.300 -0.080 0.000 1.209 303 P CA 0.473 63.539 63.100 -0.057 0.000 0.763 303 P CB 1.096 32.786 31.700 -0.017 0.000 0.816 304 G N 3.126 111.867 108.800 -0.100 0.000 2.253 304 G HA2 -0.159 3.801 3.960 0.000 0.000 0.209 304 G HA3 -0.159 3.801 3.960 0.000 0.000 0.209 304 G C -0.066 174.736 174.900 -0.164 0.000 0.997 304 G CA -0.396 44.632 45.100 -0.121 0.000 0.640 304 G HN 0.506 nan 8.290 nan 0.000 0.496 305 I N 1.814 122.275 120.570 -0.182 0.000 2.389 305 I HA 0.616 4.786 4.170 0.000 0.000 0.288 305 I C 0.916 176.906 176.117 -0.212 0.000 0.999 305 I CA -0.402 60.764 61.300 -0.225 0.000 1.129 305 I CB 1.633 39.474 38.000 -0.267 0.000 1.288 305 I HN 0.177 nan 8.210 nan 0.000 0.444 306 G N 4.284 112.957 108.800 -0.211 0.000 2.753 306 G HA2 0.354 4.314 3.960 0.000 0.000 0.285 306 G HA3 0.354 4.314 3.960 0.000 0.000 0.285 306 G C 0.457 175.234 174.900 -0.205 0.000 1.344 306 G CA -0.461 44.532 45.100 -0.178 0.000 1.050 306 G HN 0.569 nan 8.290 nan 0.000 0.532 307 K N -0.578 119.743 120.400 -0.132 0.000 2.032 307 K HA -0.108 4.213 4.320 0.000 0.000 0.209 307 K C 2.752 179.314 176.600 -0.064 0.000 1.048 307 K CA 0.994 57.238 56.287 -0.072 0.000 0.927 307 K CB -0.083 32.453 32.500 0.059 0.000 0.712 307 K HN 0.183 nan 8.250 nan 0.000 0.441 308 R N 0.477 120.934 120.500 -0.072 0.000 2.080 308 R HA -0.120 4.220 4.340 0.000 0.000 0.236 308 R C 2.215 178.445 176.300 -0.117 0.000 1.137 308 R CA 1.416 57.477 56.100 -0.065 0.000 0.943 308 R CB -0.688 29.568 30.300 -0.073 0.000 0.846 308 R HN 0.214 nan 8.270 nan 0.000 0.431 309 M N 0.556 120.031 119.600 -0.208 0.000 2.132 309 M HA 0.013 4.493 4.480 0.000 0.000 0.263 309 M C 2.134 178.292 176.300 -0.235 0.000 1.065 309 M CA 1.605 56.746 55.300 -0.265 0.000 1.122 309 M CB -0.523 31.871 32.600 -0.344 0.000 1.365 309 M HN 0.180 nan 8.290 nan 0.000 0.411 310 A N -0.631 122.009 122.820 -0.299 0.000 1.908 310 A HA -0.265 4.055 4.320 0.000 0.000 0.218 310 A C 2.115 179.563 177.584 -0.226 0.000 1.181 310 A CA 2.182 53.973 52.037 -0.410 0.000 0.627 310 A CB -1.022 17.466 19.000 -0.852 0.000 0.818 310 A HN 0.647 nan 8.150 nan 0.000 0.445 311 E N -0.095 120.066 120.200 -0.065 0.000 2.070 311 E HA -0.251 4.099 4.350 0.000 0.000 0.197 311 E C 1.985 178.604 176.600 0.031 0.000 1.004 311 E CA 1.715 58.189 56.400 0.123 0.000 0.805 311 E CB -0.111 29.672 29.700 0.138 0.000 0.744 311 E HN 0.656 nan 8.360 nan 0.000 0.451 312 K N 0.092 120.477 120.400 -0.026 0.000 2.057 312 K HA -0.093 4.227 4.320 0.000 0.000 0.206 312 K C 2.263 178.830 176.600 -0.056 0.000 1.050 312 K CA 1.226 57.492 56.287 -0.034 0.000 0.935 312 K CB -0.110 32.372 32.500 -0.029 0.000 0.715 312 K HN 0.239 nan 8.250 nan 0.000 0.439 313 I N 1.285 121.800 120.570 -0.092 0.000 2.127 313 I HA -0.297 3.873 4.170 0.000 0.000 0.241 313 I C 2.155 178.231 176.117 -0.067 0.000 1.075 313 I CA 1.028 62.261 61.300 -0.111 0.000 1.334 313 I CB -0.321 37.584 38.000 -0.159 0.000 1.040 313 I HN 0.113 nan 8.210 nan 0.000 0.405 314 I N 0.733 121.287 120.570 -0.027 0.000 2.286 314 I HA -0.282 3.888 4.170 0.000 0.000 0.248 314 I C 2.546 178.676 176.117 0.023 0.000 1.115 314 I CA 1.530 62.844 61.300 0.024 0.000 1.392 314 I CB -1.367 36.694 38.000 0.101 0.000 1.065 314 I HN 0.412 nan 8.210 nan 0.000 0.418 315 E N 1.357 121.565 120.200 0.014 0.000 2.085 315 E HA -0.223 4.127 4.350 0.000 0.000 0.194 315 E C 2.354 178.956 176.600 0.004 0.000 0.994 315 E CA 1.452 57.857 56.400 0.008 0.000 0.801 315 E CB -0.040 29.654 29.700 -0.009 0.000 0.743 315 E HN 0.478 nan 8.360 nan 0.000 0.453 316 I N 0.625 121.183 120.570 -0.020 0.000 2.202 316 I HA -0.222 3.948 4.170 0.000 0.000 0.242 316 I C 2.601 178.731 176.117 0.022 0.000 1.091 316 I CA 0.445 61.736 61.300 -0.015 0.000 1.368 316 I CB -0.336 37.623 38.000 -0.069 0.000 1.058 316 I HN 0.235 nan 8.210 nan 0.000 0.410 317 L N 1.062 122.288 121.223 0.006 0.000 2.013 317 L HA -0.236 4.104 4.340 0.000 0.000 0.212 317 L C 2.348 179.271 176.870 0.089 0.000 1.073 317 L CA 2.049 56.931 54.840 0.070 0.000 0.753 317 L CB -0.628 41.462 42.059 0.052 0.000 0.890 317 L HN 0.203 nan 8.230 nan 0.000 0.432 318 E N -1.003 119.233 120.200 0.060 0.000 2.385 318 E HA 0.000 4.350 4.350 0.000 0.000 0.194 318 E C 2.118 178.750 176.600 0.054 0.000 1.013 318 E CA 0.982 57.416 56.400 0.055 0.000 0.866 318 E CB 0.065 29.791 29.700 0.043 0.000 0.832 318 E HN 0.747 nan 8.360 nan 0.000 0.500 319 S N -1.453 114.283 115.700 0.059 0.000 2.554 319 S HA 0.307 4.777 4.470 0.000 0.000 0.227 319 S C 1.604 176.257 174.600 0.087 0.000 1.050 319 S CA 0.594 58.833 58.200 0.066 0.000 0.927 319 S CB 0.853 64.092 63.200 0.065 0.000 0.859 319 S HN 0.214 nan 8.310 nan 0.000 0.494 320 G N 0.659 109.520 108.800 0.100 0.000 2.157 320 G HA2 -0.196 3.764 3.960 0.000 0.000 0.248 320 G HA3 -0.196 3.764 3.960 0.000 0.000 0.248 320 G C -0.096 174.908 174.900 0.173 0.000 0.979 320 G CA 0.468 45.641 45.100 0.122 0.000 0.650 320 G HN 0.976 nan 8.290 nan 0.000 0.529 321 H N -1.643 117.435 119.070 0.013 0.000 3.017 321 H HA 0.712 5.268 4.556 0.000 0.000 0.346 321 H C -1.429 173.891 175.328 -0.015 0.000 1.286 321 H CA -0.894 55.153 56.048 -0.002 0.000 1.120 321 H CB 1.533 31.292 29.762 -0.005 0.000 1.860 321 H HN 0.536 nan 8.280 nan 0.000 0.542 322 L N 3.670 124.449 121.223 -0.741 0.000 2.353 322 L HA 0.468 4.808 4.340 0.000 0.000 0.270 322 L C 0.728 177.190 176.870 -0.680 0.000 1.003 322 L CA -0.122 54.416 54.840 -0.503 0.000 0.862 322 L CB 0.811 42.694 42.059 -0.294 0.000 1.221 322 L HN 0.771 nan 8.230 nan 0.000 0.430 323 R N 1.600 121.859 120.500 -0.401 0.000 2.103 323 R HA -0.223 4.117 4.340 0.000 0.000 0.242 323 R C 1.515 177.562 176.300 -0.420 0.000 1.142 323 R CA 1.762 57.671 56.100 -0.318 0.000 0.960 323 R CB -0.135 30.046 30.300 -0.198 0.000 0.858 323 R HN 0.474 nan 8.270 nan 0.000 0.439 324 K N 1.338 121.545 120.400 -0.322 0.000 2.286 324 K HA -0.129 4.191 4.320 0.000 0.000 0.203 324 K C 1.659 178.121 176.600 -0.230 0.000 1.045 324 K CA 1.291 57.421 56.287 -0.262 0.000 0.935 324 K CB -0.283 32.149 32.500 -0.113 0.000 0.737 324 K HN 0.199 nan 8.250 nan 0.000 0.460 325 L N 0.222 121.304 121.223 -0.236 0.000 2.201 325 L HA -0.147 4.193 4.340 0.000 0.000 0.212 325 L C 1.295 178.120 176.870 -0.074 0.000 1.105 325 L CA 1.111 55.862 54.840 -0.149 0.000 0.775 325 L CB -0.369 41.608 42.059 -0.136 0.000 0.913 325 L HN 0.184 nan 8.230 nan 0.000 0.440 326 D N -1.130 119.217 120.400 -0.089 0.000 2.363 326 D HA -0.071 4.570 4.640 0.000 0.000 0.220 326 D C 1.008 177.436 176.300 0.213 0.000 0.994 326 D CA 0.913 54.943 54.000 0.049 0.000 0.890 326 D CB 0.013 40.858 40.800 0.075 0.000 0.906 326 D HN 0.558 nan 8.370 nan 0.000 0.530 327 H N -0.370 118.682 119.070 -0.029 0.000 2.469 327 H HA 0.306 4.862 4.556 0.000 0.000 0.286 327 H C 0.324 175.612 175.328 -0.066 0.000 1.106 327 H CA -0.475 55.551 56.048 -0.036 0.000 1.055 327 H CB 0.839 30.585 29.762 -0.027 0.000 1.618 327 H HN -0.044 nan 8.280 nan 0.000 0.559 328 I N 1.690 122.274 120.570 0.022 0.000 2.441 328 I HA -0.030 4.140 4.170 0.000 0.000 0.287 328 I C 0.811 176.895 176.117 -0.054 0.000 1.049 328 I CA -0.267 60.992 61.300 -0.067 0.000 1.381 328 I CB 1.243 39.176 38.000 -0.112 0.000 1.409 328 I HN 0.186 nan 8.210 nan 0.000 0.523 329 S N 5.046 120.698 115.700 -0.081 0.000 2.558 329 S HA -0.082 4.388 4.470 0.000 0.000 0.293 329 S C 1.431 175.986 174.600 -0.075 0.000 1.292 329 S CA -0.220 57.935 58.200 -0.076 0.000 1.063 329 S CB 0.339 63.475 63.200 -0.107 0.000 0.831 329 S HN 0.766 nan 8.310 nan 0.000 0.499 330 E N 2.949 123.125 120.200 -0.040 0.000 2.510 330 E HA -0.108 4.242 4.350 0.000 0.000 0.202 330 E C 1.304 177.887 176.600 -0.029 0.000 1.072 330 E CA 1.160 57.549 56.400 -0.018 0.000 0.883 330 E CB -0.244 29.467 29.700 0.018 0.000 0.818 330 E HN 0.676 nan 8.360 nan 0.000 0.548 331 S N -0.196 115.434 115.700 -0.118 0.000 2.524 331 S HA 0.048 4.518 4.470 0.000 0.000 0.216 331 S C 1.869 176.301 174.600 -0.280 0.000 0.987 331 S CA 0.148 58.173 58.200 -0.290 0.000 0.909 331 S CB 0.221 62.972 63.200 -0.747 0.000 0.781 331 S HN 0.143 nan 8.310 nan 0.000 0.521 332 V N 3.256 123.057 119.914 -0.189 0.000 2.287 332 V HA -0.067 4.053 4.120 0.000 0.000 0.248 332 V C -0.395 175.627 176.094 -0.121 0.000 1.053 332 V CA 1.993 64.198 62.300 -0.159 0.000 1.027 332 V CB -1.552 30.186 31.823 -0.141 0.000 0.646 332 V HN 0.387 nan 8.190 nan 0.000 0.447 333 P HA -0.109 nan 4.420 nan 0.000 0.215 333 P C 1.892 179.134 177.300 -0.098 0.000 1.153 333 P CA 1.318 64.380 63.100 -0.063 0.000 0.853 333 P CB -0.057 31.621 31.700 -0.037 0.000 0.788 334 V N -0.662 119.166 119.914 -0.144 0.000 2.358 334 V HA -0.201 3.919 4.120 0.000 0.000 0.246 334 V C 2.434 178.257 176.094 -0.451 0.000 1.047 334 V CA 1.518 63.627 62.300 -0.320 0.000 1.035 334 V CB -1.235 30.480 31.823 -0.179 0.000 0.658 334 V HN 0.071 nan 8.190 nan 0.000 0.452 335 L N 0.037 121.107 121.223 -0.255 0.000 2.042 335 L HA -0.234 4.106 4.340 0.000 0.000 0.210 335 L C 2.624 179.485 176.870 -0.015 0.000 1.076 335 L CA 2.168 56.936 54.840 -0.120 0.000 0.749 335 L CB -0.550 41.429 42.059 -0.133 0.000 0.893 335 L HN 0.478 nan 8.230 nan 0.000 0.432 336 E N 0.591 120.769 120.200 -0.035 0.000 2.051 336 E HA -0.283 4.067 4.350 0.000 0.000 0.192 336 E C 2.253 178.927 176.600 0.124 0.000 0.991 336 E CA 1.261 57.682 56.400 0.035 0.000 0.799 336 E CB -0.096 29.612 29.700 0.013 0.000 0.748 336 E HN 0.301 nan 8.360 nan 0.000 0.449 337 L N 0.385 121.661 121.223 0.087 0.000 2.012 337 L HA -0.170 4.171 4.340 0.000 0.000 0.210 337 L C 2.147 179.282 176.870 0.443 0.000 1.073 337 L CA 1.842 56.811 54.840 0.214 0.000 0.748 337 L CB -0.592 41.500 42.059 0.054 0.000 0.891 337 L HN 0.270 nan 8.230 nan 0.000 0.431 338 F N -0.464 119.637 119.950 0.251 0.000 2.134 338 F HA -0.204 4.322 4.527 -0.000 0.000 0.299 338 F C 2.530 178.525 175.800 0.326 0.000 1.097 338 F CA 0.693 58.906 58.000 0.356 0.000 1.264 338 F CB -0.563 38.715 39.000 0.464 0.000 1.001 338 F HN 0.328 nan 8.300 nan 0.000 0.479 339 S N -0.506 115.429 115.700 0.392 0.000 2.607 339 S HA -0.067 4.403 4.470 0.000 0.000 0.224 339 S C 1.148 175.878 174.600 0.217 0.000 0.969 339 S CA 0.355 58.691 58.200 0.227 0.000 0.927 339 S CB -0.481 62.783 63.200 0.107 0.000 0.772 339 S HN 0.272 nan 8.310 nan 0.000 0.533 340 N N 1.334 120.227 118.700 0.320 0.000 2.467 340 N HA 0.240 4.980 4.740 0.000 0.000 0.184 340 N C -0.013 175.690 175.510 0.322 0.000 1.106 340 N CA 0.234 53.446 53.050 0.270 0.000 0.892 340 N CB -0.148 38.519 38.487 0.301 0.000 0.969 340 N HN 0.527 nan 8.380 nan 0.000 0.454 341 I N 0.931 121.768 120.570 0.444 0.000 2.363 341 I HA 0.010 4.180 4.170 0.000 0.000 0.292 341 I C 0.218 176.566 176.117 0.386 0.000 1.075 341 I CA -0.632 60.949 61.300 0.467 0.000 1.333 341 I CB 0.265 38.551 38.000 0.476 0.000 1.415 341 I HN 0.085 nan 8.210 nan 0.000 0.502 342 W N 7.298 128.749 121.300 0.251 0.000 2.385 342 W HA 0.232 4.892 4.660 0.000 0.000 0.336 342 W C 1.296 177.910 176.519 0.158 0.000 1.351 342 W CA 1.651 59.108 57.345 0.186 0.000 1.295 342 W CB 0.465 30.056 29.460 0.219 0.000 1.239 342 W HN 0.797 nan 8.180 nan 0.000 0.565 343 G N 2.891 111.591 108.800 -0.167 0.000 2.232 343 G HA2 -0.105 3.855 3.960 0.000 0.000 0.226 343 G HA3 -0.105 3.855 3.960 0.000 0.000 0.226 343 G C -0.208 174.655 174.900 -0.061 0.000 0.996 343 G CA -0.209 44.849 45.100 -0.070 0.000 0.626 343 G HN 1.299 nan 8.290 nan 0.000 0.509 344 A N 0.496 123.305 122.820 -0.019 0.000 2.273 344 A HA 0.873 5.193 4.320 0.000 0.000 0.315 344 A C 0.692 178.219 177.584 -0.096 0.000 1.256 344 A CA 0.855 52.849 52.037 -0.072 0.000 0.851 344 A CB 1.086 20.104 19.000 0.030 0.000 1.172 344 A HN 1.607 nan 8.150 nan 0.000 0.508 345 G N 0.246 108.955 108.800 -0.151 0.000 2.702 345 G HA2 0.440 4.400 3.960 0.000 0.000 0.254 345 G HA3 0.440 4.400 3.960 0.000 0.000 0.254 345 G C 1.109 175.947 174.900 -0.104 0.000 1.380 345 G CA 0.467 45.493 45.100 -0.124 0.000 1.042 345 G HN 0.993 nan 8.290 nan 0.000 0.557 346 T N -1.201 113.299 114.554 -0.091 0.000 2.788 346 T HA -0.083 4.267 4.350 0.000 0.000 0.268 346 T C 1.994 176.643 174.700 -0.085 0.000 1.044 346 T CA 1.290 63.347 62.100 -0.071 0.000 1.139 346 T CB -0.106 68.717 68.868 -0.075 0.000 0.867 346 T HN 0.252 nan 8.240 nan 0.000 0.454 347 K N 1.059 121.392 120.400 -0.112 0.000 2.057 347 K HA -0.009 4.311 4.320 0.000 0.000 0.207 347 K C 2.583 179.078 176.600 -0.176 0.000 1.049 347 K CA 1.592 57.808 56.287 -0.118 0.000 0.931 347 K CB -1.121 31.311 32.500 -0.113 0.000 0.714 347 K HN 0.447 nan 8.250 nan 0.000 0.440 348 T N 1.333 115.720 114.554 -0.278 0.000 2.857 348 T HA -0.052 4.298 4.350 0.000 0.000 0.266 348 T C 1.957 176.317 174.700 -0.567 0.000 1.048 348 T CA 1.259 63.024 62.100 -0.558 0.000 1.139 348 T CB -0.163 68.259 68.868 -0.742 0.000 0.874 348 T HN 0.304 nan 8.240 nan 0.000 0.455 349 A N 1.493 124.187 122.820 -0.210 0.000 1.908 349 A HA -0.191 4.129 4.320 0.000 0.000 0.218 349 A C 2.286 180.027 177.584 0.262 0.000 1.181 349 A CA 1.586 53.740 52.037 0.195 0.000 0.627 349 A CB -0.669 18.472 19.000 0.234 0.000 0.818 349 A HN 0.524 nan 8.150 nan 0.000 0.445 350 Q N -1.353 118.495 119.800 0.081 0.000 2.050 350 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 350 Q C 2.237 178.316 176.000 0.131 0.000 0.980 350 Q CA 1.745 57.605 55.803 0.094 0.000 0.840 350 Q CB -0.286 28.457 28.738 0.009 0.000 0.898 350 Q HN 0.813 nan 8.270 nan 0.000 0.424 351 M N -0.309 119.300 119.600 0.014 0.000 2.065 351 M HA -0.219 4.261 4.480 0.000 0.000 0.259 351 M C 1.403 177.789 176.300 0.143 0.000 1.069 351 M CA 1.683 56.988 55.300 0.008 0.000 1.110 351 M CB -0.142 32.389 32.600 -0.115 0.000 1.328 351 M HN 0.283 nan 8.290 nan 0.000 0.405 352 W N -0.256 121.122 121.300 0.130 0.000 2.342 352 W HA -0.219 4.441 4.660 0.000 0.000 0.297 352 W C 2.329 178.946 176.519 0.162 0.000 1.213 352 W CA 1.146 58.581 57.345 0.151 0.000 1.251 352 W CB -1.566 27.976 29.460 0.136 0.000 1.136 352 W HN 0.412 nan 8.180 nan 0.000 0.526 353 Y N 1.162 121.726 120.300 0.439 0.000 2.242 353 Y HA -0.228 4.322 4.550 0.000 0.000 0.291 353 Y C 2.540 178.487 175.900 0.078 0.000 1.137 353 Y CA 2.198 60.468 58.100 0.285 0.000 1.181 353 Y CB -0.426 38.156 38.460 0.204 0.000 0.989 353 Y HN -0.004 nan 8.280 nan 0.000 0.527 354 Q N -0.413 119.497 119.800 0.184 0.000 2.167 354 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 354 Q C 1.918 177.851 176.000 -0.110 0.000 0.970 354 Q CA 1.496 57.332 55.803 0.054 0.000 0.855 354 Q CB -0.124 28.649 28.738 0.058 0.000 0.911 354 Q HN 0.612 nan 8.270 nan 0.000 0.438 355 Q N -0.867 118.791 119.800 -0.237 0.000 2.488 355 Q HA -0.017 4.324 4.340 0.000 0.000 0.211 355 Q C 0.863 176.519 176.000 -0.573 0.000 0.967 355 Q CA 0.627 56.149 55.803 -0.469 0.000 0.926 355 Q CB 0.374 28.633 28.738 -0.800 0.000 0.992 355 Q HN 0.567 nan 8.270 nan 0.000 0.506 356 G N 0.033 108.576 108.800 -0.429 0.000 2.176 356 G HA2 -0.247 3.713 3.960 0.000 0.000 0.232 356 G HA3 -0.247 3.713 3.960 0.000 0.000 0.232 356 G C -0.025 174.813 174.900 -0.103 0.000 0.986 356 G CA -0.561 44.367 45.100 -0.286 0.000 0.643 356 G HN 0.326 nan 8.290 nan 0.000 0.522 357 F N 0.297 120.246 119.950 -0.002 0.000 2.459 357 F HA 0.554 5.081 4.527 0.000 0.000 0.346 357 F C 1.743 177.666 175.800 0.204 0.000 1.128 357 F CA -0.643 57.401 58.000 0.074 0.000 1.268 357 F CB 0.684 39.693 39.000 0.014 0.000 1.161 357 F HN -0.112 nan 8.300 nan 0.000 0.583 358 R N 0.243 120.988 120.500 0.408 0.000 2.612 358 R HA 0.103 4.443 4.340 0.000 0.000 0.260 358 R C -0.320 176.112 176.300 0.219 0.000 0.943 358 R CA 0.237 56.477 56.100 0.232 0.000 1.036 358 R CB 0.646 30.984 30.300 0.062 0.000 1.520 358 R HN 0.651 nan 8.270 nan 0.000 0.563 359 S N -1.023 114.827 115.700 0.250 0.000 2.667 359 S HA 0.442 4.912 4.470 0.000 0.000 0.292 359 S C 1.029 175.686 174.600 0.094 0.000 1.126 359 S CA -0.799 57.484 58.200 0.139 0.000 0.881 359 S CB 1.660 64.873 63.200 0.022 0.000 1.132 359 S HN -0.015 nan 8.310 nan 0.000 0.492 360 L N 0.390 121.602 121.223 -0.019 0.000 2.131 360 L HA -0.032 4.308 4.340 0.000 0.000 0.210 360 L C 2.744 179.475 176.870 -0.232 0.000 1.092 360 L CA 1.691 56.428 54.840 -0.171 0.000 0.759 360 L CB -0.507 41.385 42.059 -0.278 0.000 0.903 360 L HN 0.878 nan 8.230 nan 0.000 0.435 361 E N 0.551 120.649 120.200 -0.171 0.000 2.106 361 E HA -0.220 4.130 4.350 0.000 0.000 0.192 361 E C 1.661 178.109 176.600 -0.253 0.000 0.984 361 E CA 1.411 57.701 56.400 -0.182 0.000 0.806 361 E CB -0.007 29.621 29.700 -0.121 0.000 0.750 361 E HN 0.326 nan 8.360 nan 0.000 0.458 362 D N 0.016 120.260 120.400 -0.258 0.000 2.117 362 D HA -0.133 4.507 4.640 0.000 0.000 0.197 362 D C 1.834 177.665 176.300 -0.782 0.000 0.987 362 D CA 0.879 54.635 54.000 -0.407 0.000 0.829 362 D CB -0.101 40.559 40.800 -0.234 0.000 0.961 362 D HN 0.247 nan 8.370 nan 0.000 0.460 363 I N 0.788 120.893 120.570 -0.775 0.000 2.179 363 I HA -0.182 3.988 4.170 0.000 0.000 0.242 363 I C 2.463 178.139 176.117 -0.736 0.000 1.088 363 I CA 0.853 61.526 61.300 -1.045 0.000 1.357 363 I CB -0.911 36.439 38.000 -1.082 0.000 1.051 363 I HN 0.052 nan 8.210 nan 0.000 0.409 364 R N 1.211 121.412 120.500 -0.498 0.000 2.091 364 R HA -0.170 4.170 4.340 0.000 0.000 0.238 364 R C 2.428 178.541 176.300 -0.312 0.000 1.136 364 R CA 2.292 58.184 56.100 -0.348 0.000 0.959 364 R CB -0.007 30.140 30.300 -0.255 0.000 0.856 364 R HN 0.493 nan 8.270 nan 0.000 0.437 365 S N -1.092 114.412 115.700 -0.326 0.000 2.458 365 S HA 0.001 4.471 4.470 0.000 0.000 0.223 365 S C 1.420 175.855 174.600 -0.274 0.000 1.019 365 S CA 0.209 58.257 58.200 -0.254 0.000 0.937 365 S CB 0.382 63.462 63.200 -0.200 0.000 0.788 365 S HN 0.479 nan 8.310 nan 0.000 0.511 366 Q N 0.197 119.733 119.800 -0.440 0.000 2.179 366 Q HA 0.516 4.856 4.340 0.000 0.000 0.244 366 Q C 0.297 176.054 176.000 -0.405 0.000 0.808 366 Q CA 0.132 55.701 55.803 -0.389 0.000 0.955 366 Q CB 0.984 29.498 28.738 -0.374 0.000 1.141 366 Q HN 0.563 nan 8.270 nan 0.000 0.485 367 A N 1.139 123.570 122.820 -0.648 0.000 2.302 367 A HA 0.485 4.805 4.320 0.000 0.000 0.285 367 A C -0.152 177.369 177.584 -0.106 0.000 1.105 367 A CA -0.322 51.474 52.037 -0.402 0.000 0.816 367 A CB 1.211 19.609 19.000 -1.003 0.000 1.067 367 A HN 0.058 nan 8.150 nan 0.000 0.489 368 S N 0.866 116.655 115.700 0.148 0.000 2.499 368 S HA 0.554 5.024 4.470 0.000 0.000 0.275 368 S C -0.525 174.215 174.600 0.233 0.000 1.257 368 S CA -0.339 57.953 58.200 0.153 0.000 1.050 368 S CB -0.548 62.749 63.200 0.163 0.000 0.937 368 S HN 0.480 nan 8.310 nan 0.000 0.490 369 L N 4.254 125.561 121.223 0.140 0.000 2.365 369 L HA 0.490 4.830 4.340 0.000 0.000 0.273 369 L C 0.739 177.691 176.870 0.137 0.000 1.000 369 L CA -0.930 54.019 54.840 0.181 0.000 0.819 369 L CB 2.272 44.380 42.059 0.080 0.000 1.284 369 L HN 0.726 nan 8.230 nan 0.000 0.418 370 T N -2.385 112.262 114.554 0.155 0.000 2.828 370 T HA 0.105 4.456 4.350 0.000 0.000 0.290 370 T C 1.146 175.910 174.700 0.108 0.000 1.019 370 T CA -0.331 61.838 62.100 0.114 0.000 1.031 370 T CB 1.117 70.052 68.868 0.112 0.000 1.001 370 T HN 0.631 nan 8.240 nan 0.000 0.531 371 T N 1.209 115.816 114.554 0.089 0.000 2.699 371 T HA -0.177 4.173 4.350 0.000 0.000 0.268 371 T C 2.108 176.870 174.700 0.102 0.000 1.036 371 T CA 1.909 64.054 62.100 0.076 0.000 1.147 371 T CB -0.373 68.533 68.868 0.065 0.000 0.862 371 T HN 0.687 nan 8.240 nan 0.000 0.446 372 Q N 0.666 120.557 119.800 0.151 0.000 2.084 372 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 372 Q C 2.598 178.760 176.000 0.270 0.000 0.978 372 Q CA 1.352 57.294 55.803 0.231 0.000 0.844 372 Q CB -0.233 28.729 28.738 0.373 0.000 0.898 372 Q HN 0.622 nan 8.270 nan 0.000 0.426 373 Q N 0.206 120.155 119.800 0.248 0.000 2.124 373 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 373 Q C 2.121 178.226 176.000 0.174 0.000 0.977 373 Q CA 1.291 57.252 55.803 0.263 0.000 0.850 373 Q CB -0.221 28.692 28.738 0.292 0.000 0.901 373 Q HN 0.387 nan 8.270 nan 0.000 0.429 374 A N 0.817 123.698 122.820 0.101 0.000 1.940 374 A HA -0.189 4.131 4.320 0.000 0.000 0.219 374 A C 2.020 179.587 177.584 -0.027 0.000 1.176 374 A CA 1.241 53.287 52.037 0.014 0.000 0.631 374 A CB -0.605 18.391 19.000 -0.007 0.000 0.814 374 A HN 0.329 nan 8.150 nan 0.000 0.446 375 I N -0.548 120.030 120.570 0.013 0.000 2.252 375 I HA -0.149 4.021 4.170 0.000 0.000 0.245 375 I C 2.703 178.826 176.117 0.011 0.000 1.102 375 I CA 0.981 62.259 61.300 -0.037 0.000 1.385 375 I CB -0.653 37.370 38.000 0.039 0.000 1.064 375 I HN 0.387 nan 8.210 nan 0.000 0.414 376 G N 1.223 110.138 108.800 0.192 0.000 2.440 376 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 376 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 376 G C 1.640 176.650 174.900 0.182 0.000 1.154 376 G CA 0.619 45.913 45.100 0.323 0.000 0.767 376 G HN 0.227 nan 8.290 nan 0.000 0.552 377 L N 1.662 122.949 121.223 0.107 0.000 2.005 377 L HA 0.005 4.345 4.340 0.000 0.000 0.207 377 L C 2.938 179.775 176.870 -0.055 0.000 1.072 377 L CA 2.640 57.508 54.840 0.048 0.000 0.744 377 L CB -0.636 41.397 42.059 -0.044 0.000 0.895 377 L HN 0.462 nan 8.230 nan 0.000 0.433 378 K N -2.295 117.984 120.400 -0.203 0.000 2.280 378 K HA -0.170 4.150 4.320 0.000 0.000 0.202 378 K C 0.836 177.207 176.600 -0.381 0.000 1.047 378 K CA 1.574 57.668 56.287 -0.321 0.000 0.942 378 K CB -0.463 31.764 32.500 -0.455 0.000 0.739 378 K HN 0.441 nan 8.250 nan 0.000 0.457 379 H N -0.744 118.115 119.070 -0.352 0.000 2.505 379 H HA 0.060 4.616 4.556 0.000 0.000 0.286 379 H C 0.683 175.700 175.328 -0.518 0.000 1.072 379 H CA -0.575 55.088 56.048 -0.643 0.000 1.141 379 H CB -0.210 28.705 29.762 -1.412 0.000 1.550 379 H HN 0.267 nan 8.280 nan 0.000 0.547 380 Y N 2.051 122.247 120.300 -0.173 0.000 2.030 380 Y HA -0.375 4.175 4.550 -0.000 0.000 0.272 380 Y C 2.329 178.254 175.900 0.042 0.000 1.185 380 Y CA 2.355 60.450 58.100 -0.009 0.000 1.120 380 Y CB -0.113 38.359 38.460 0.020 0.000 0.955 380 Y HN 0.065 nan 8.280 nan 0.000 0.495 381 S N 0.003 115.810 115.700 0.179 0.000 2.368 381 S HA -0.181 4.289 4.470 0.000 0.000 0.224 381 S C 1.530 176.161 174.600 0.052 0.000 1.029 381 S CA 1.281 59.549 58.200 0.112 0.000 0.988 381 S CB -0.431 62.864 63.200 0.158 0.000 0.838 381 S HN 0.538 nan 8.310 nan 0.000 0.462 382 D N 0.879 121.302 120.400 0.039 0.000 2.123 382 D HA -0.051 4.589 4.640 0.000 0.000 0.196 382 D C 1.513 177.948 176.300 0.224 0.000 0.992 382 D CA 0.907 54.959 54.000 0.086 0.000 0.833 382 D CB -0.284 40.541 40.800 0.043 0.000 0.954 382 D HN 0.284 nan 8.370 nan 0.000 0.455 383 F N 0.400 120.350 119.950 -0.000 0.000 2.234 383 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 383 F C 2.316 178.087 175.800 -0.050 0.000 1.087 383 F CA 0.161 58.149 58.000 -0.020 0.000 1.340 383 F CB -0.894 38.112 39.000 0.010 0.000 1.031 383 F HN 0.004 nan 8.300 nan 0.000 0.500 384 L N -0.552 120.711 121.223 0.068 0.000 2.313 384 L HA -0.050 4.290 4.340 0.000 0.000 0.214 384 L C 0.821 177.709 176.870 0.031 0.000 1.119 384 L CA 0.592 55.421 54.840 -0.019 0.000 0.809 384 L CB -0.192 41.773 42.059 -0.156 0.000 0.933 384 L HN -0.098 nan 8.230 nan 0.000 0.449 385 E N 1.356 121.591 120.200 0.058 0.000 2.290 385 E HA 0.113 4.464 4.350 0.000 0.000 0.277 385 E C -0.271 176.367 176.600 0.062 0.000 1.035 385 E CA 0.029 56.464 56.400 0.059 0.000 0.873 385 E CB 0.708 30.447 29.700 0.065 0.000 1.029 385 E HN 0.192 nan 8.360 nan 0.000 0.419 386 R N 2.826 123.358 120.500 0.052 0.000 2.298 386 R HA 0.226 4.566 4.340 0.000 0.000 0.310 386 R C 0.742 177.074 176.300 0.053 0.000 1.068 386 R CA -0.236 55.895 56.100 0.051 0.000 0.957 386 R CB 0.643 30.972 30.300 0.048 0.000 1.003 386 R HN 0.476 nan 8.270 nan 0.000 0.454 387 M N 3.363 122.995 119.600 0.054 0.000 2.247 387 M HA 0.450 4.930 4.480 0.000 0.000 0.326 387 M C -2.299 174.037 176.300 0.061 0.000 1.134 387 M CA -1.809 53.524 55.300 0.054 0.000 1.136 387 M CB 0.986 33.616 32.600 0.050 0.000 1.454 387 M HN 0.250 nan 8.290 nan 0.000 0.467 388 P HA 0.145 nan 4.420 nan 0.000 0.274 388 P C -0.282 177.071 177.300 0.088 0.000 1.231 388 P CA -0.192 62.945 63.100 0.061 0.000 0.790 388 P CB 0.959 32.688 31.700 0.049 0.000 0.951 389 R N 1.114 121.672 120.500 0.097 0.000 2.119 389 R HA -0.235 4.105 4.340 0.000 0.000 0.246 389 R C 1.732 178.142 176.300 0.183 0.000 1.146 389 R CA 2.059 58.254 56.100 0.158 0.000 0.962 389 R CB -0.311 30.040 30.300 0.084 0.000 0.863 389 R HN 0.409 nan 8.270 nan 0.000 0.442 390 E N 0.408 120.674 120.200 0.111 0.000 2.049 390 E HA -0.240 4.110 4.350 0.000 0.000 0.198 390 E C 1.773 178.420 176.600 0.079 0.000 1.007 390 E CA 1.752 58.207 56.400 0.091 0.000 0.809 390 E CB -0.248 29.486 29.700 0.057 0.000 0.749 390 E HN 0.445 nan 8.360 nan 0.000 0.450 391 E N -0.111 120.129 120.200 0.066 0.000 2.058 391 E HA -0.256 4.094 4.350 0.000 0.000 0.194 391 E C 1.999 178.622 176.600 0.037 0.000 0.997 391 E CA 1.121 57.550 56.400 0.049 0.000 0.801 391 E CB -0.158 29.569 29.700 0.046 0.000 0.746 391 E HN 0.258 nan 8.360 nan 0.000 0.450 392 A N 0.313 123.160 122.820 0.044 0.000 1.873 392 A HA -0.253 4.067 4.320 0.000 0.000 0.218 392 A C 2.409 179.892 177.584 -0.168 0.000 1.193 392 A CA 2.397 54.404 52.037 -0.050 0.000 0.629 392 A CB -1.224 17.794 19.000 0.029 0.000 0.826 392 A HN 0.349 nan 8.150 nan 0.000 0.447 393 T N -0.116 114.416 114.554 -0.036 0.000 2.665 393 T HA -0.187 4.164 4.350 0.000 0.000 0.268 393 T C 1.783 176.457 174.700 -0.043 0.000 1.035 393 T CA 1.728 63.813 62.100 -0.025 0.000 1.151 393 T CB -0.347 68.607 68.868 0.143 0.000 0.862 393 T HN 0.639 nan 8.240 nan 0.000 0.438 394 E N 0.262 120.457 120.200 -0.008 0.000 2.110 394 E HA -0.076 4.274 4.350 0.000 0.000 0.193 394 E C 2.243 178.827 176.600 -0.026 0.000 0.988 394 E CA 0.893 57.284 56.400 -0.015 0.000 0.804 394 E CB -0.247 29.458 29.700 0.008 0.000 0.745 394 E HN 0.497 nan 8.360 nan 0.000 0.458 395 I N 1.121 121.701 120.570 0.016 0.000 2.252 395 I HA -0.238 3.932 4.170 0.000 0.000 0.245 395 I C 2.743 178.870 176.117 0.017 0.000 1.102 395 I CA 0.983 62.351 61.300 0.114 0.000 1.385 395 I CB -0.250 37.840 38.000 0.150 0.000 1.064 395 I HN 0.135 nan 8.210 nan 0.000 0.414 396 E N 0.794 120.947 120.200 -0.079 0.000 2.051 396 E HA -0.256 4.094 4.350 0.000 0.000 0.192 396 E C 2.117 178.667 176.600 -0.082 0.000 0.991 396 E CA 1.271 57.609 56.400 -0.104 0.000 0.799 396 E CB 0.031 29.599 29.700 -0.220 0.000 0.748 396 E HN 0.427 nan 8.360 nan 0.000 0.449 397 Q N 0.062 119.812 119.800 -0.085 0.000 2.096 397 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 397 Q C 2.256 178.176 176.000 -0.135 0.000 0.982 397 Q CA 1.763 57.516 55.803 -0.083 0.000 0.850 397 Q CB -0.762 27.936 28.738 -0.066 0.000 0.901 397 Q HN 0.320 nan 8.270 nan 0.000 0.422 398 T N 0.936 115.366 114.554 -0.206 0.000 2.684 398 T HA -0.110 4.240 4.350 0.000 0.000 0.267 398 T C 2.067 176.576 174.700 -0.318 0.000 1.036 398 T CA 1.537 63.413 62.100 -0.374 0.000 1.148 398 T CB -0.255 68.144 68.868 -0.782 0.000 0.863 398 T HN 0.062 nan 8.240 nan 0.000 0.436 399 V N 1.313 121.105 119.914 -0.203 0.000 2.427 399 V HA -0.189 3.931 4.120 0.000 0.000 0.248 399 V C 2.598 178.656 176.094 -0.061 0.000 1.051 399 V CA 1.762 64.009 62.300 -0.088 0.000 1.048 399 V CB -0.697 31.132 31.823 0.012 0.000 0.666 399 V HN 0.483 nan 8.190 nan 0.000 0.456 400 Q N 0.266 120.030 119.800 -0.060 0.000 2.050 400 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 400 Q C 2.327 178.289 176.000 -0.063 0.000 0.980 400 Q CA 1.913 57.694 55.803 -0.038 0.000 0.840 400 Q CB -0.063 28.657 28.738 -0.030 0.000 0.898 400 Q HN 0.603 nan 8.270 nan 0.000 0.424 401 K N -0.106 120.234 120.400 -0.101 0.000 2.057 401 K HA -0.123 4.198 4.320 0.000 0.000 0.207 401 K C 2.095 178.594 176.600 -0.169 0.000 1.049 401 K CA 1.105 57.317 56.287 -0.125 0.000 0.931 401 K CB -0.198 32.220 32.500 -0.136 0.000 0.714 401 K HN 0.253 nan 8.250 nan 0.000 0.440 402 A N 1.529 124.245 122.820 -0.172 0.000 1.933 402 A HA -0.117 4.203 4.320 0.000 0.000 0.218 402 A C 2.355 179.817 177.584 -0.204 0.000 1.175 402 A CA 1.886 53.798 52.037 -0.207 0.000 0.628 402 A CB -0.599 18.327 19.000 -0.122 0.000 0.814 402 A HN 0.341 nan 8.150 nan 0.000 0.444 403 A N -0.926 121.878 122.820 -0.026 0.000 1.898 403 A HA -0.113 4.207 4.320 0.000 0.000 0.214 403 A C 2.054 179.678 177.584 0.067 0.000 1.183 403 A CA 1.351 53.471 52.037 0.139 0.000 0.622 403 A CB -0.486 18.592 19.000 0.130 0.000 0.824 403 A HN 0.603 nan 8.150 nan 0.000 0.444 404 Q N -0.545 119.239 119.800 -0.027 0.000 2.364 404 Q HA -0.006 4.334 4.340 0.000 0.000 0.207 404 Q C 2.103 178.048 176.000 -0.092 0.000 0.970 404 Q CA 0.817 56.602 55.803 -0.030 0.000 0.888 404 Q CB -0.299 28.415 28.738 -0.041 0.000 0.951 404 Q HN 0.689 nan 8.270 nan 0.000 0.469 405 A N -0.206 122.466 122.820 -0.247 0.000 2.066 405 A HA -0.100 4.220 4.320 0.000 0.000 0.218 405 A C 1.302 178.684 177.584 -0.337 0.000 1.157 405 A CA 0.861 52.689 52.037 -0.349 0.000 0.670 405 A CB -0.232 18.453 19.000 -0.526 0.000 0.804 405 A HN 0.271 nan 8.150 nan 0.000 0.453 406 F N -0.828 119.117 119.950 -0.008 0.000 2.446 406 F HA 0.246 4.773 4.527 0.001 0.000 0.292 406 F C 0.845 176.650 175.800 0.008 0.000 1.096 406 F CA 0.296 58.294 58.000 -0.003 0.000 1.438 406 F CB 0.265 39.263 39.000 -0.003 0.000 1.107 406 F HN 0.234 nan 8.300 nan 0.000 0.546 407 N N -0.550 118.261 118.700 0.185 0.000 2.812 407 N HA -0.015 4.725 4.740 0.000 0.000 0.262 407 N C 0.358 175.936 175.510 0.113 0.000 1.241 407 N CA 0.444 53.581 53.050 0.145 0.000 0.854 407 N CB 1.061 39.653 38.487 0.176 0.000 1.506 407 N HN -0.029 nan 8.380 nan 0.000 0.576 408 S N 0.610 116.348 115.700 0.064 0.000 2.493 408 S HA -0.063 4.407 4.470 0.000 0.000 0.243 408 S C 1.700 176.305 174.600 0.008 0.000 0.991 408 S CA 1.161 59.375 58.200 0.024 0.000 0.957 408 S CB -0.159 63.044 63.200 0.005 0.000 0.756 408 S HN 0.557 nan 8.310 nan 0.000 0.521 409 G N 1.008 109.841 108.800 0.055 0.000 2.623 409 G HA2 0.248 4.208 3.960 0.000 0.000 0.214 409 G HA3 0.248 4.208 3.960 0.000 0.000 0.214 409 G C 0.453 175.126 174.900 -0.379 0.000 1.138 409 G CA -0.417 44.601 45.100 -0.136 0.000 0.794 409 G HN 0.486 nan 8.290 nan 0.000 0.535 410 L N 0.968 122.148 121.223 -0.072 0.000 2.559 410 L HA 0.105 4.445 4.340 0.000 0.000 0.282 410 L C -0.039 176.770 176.870 -0.101 0.000 1.232 410 L CA -0.506 54.309 54.840 -0.042 0.000 0.885 410 L CB 0.697 42.816 42.059 0.101 0.000 1.131 410 L HN 0.065 nan 8.230 nan 0.000 0.498 411 L N 4.610 125.755 121.223 -0.130 0.000 2.296 411 L HA 0.420 4.760 4.340 0.000 0.000 0.286 411 L C -0.706 176.163 176.870 -0.001 0.000 1.023 411 L CA 0.011 54.796 54.840 -0.091 0.000 0.812 411 L CB 1.125 43.076 42.059 -0.180 0.000 1.223 411 L HN 0.591 nan 8.230 nan 0.000 0.421 412 C N 4.501 123.833 119.300 0.054 0.000 2.369 412 C HA 0.822 5.282 4.460 0.000 0.000 0.322 412 C C -0.449 174.621 174.990 0.135 0.000 1.258 412 C CA -0.909 58.166 59.018 0.095 0.000 1.487 412 C CB 1.278 29.053 27.740 0.058 0.000 2.165 412 C HN 0.599 nan 8.230 nan 0.000 0.483 413 V N 2.911 122.934 119.914 0.181 0.000 2.569 413 V HA 0.656 4.776 4.120 0.000 0.000 0.301 413 V C 0.216 176.398 176.094 0.147 0.000 1.044 413 V CA -0.388 62.025 62.300 0.189 0.000 0.874 413 V CB 1.670 33.654 31.823 0.269 0.000 1.002 413 V HN 1.051 nan 8.190 nan 0.000 0.424 414 A N 3.580 126.469 122.820 0.116 0.000 2.409 414 A HA 0.592 4.912 4.320 0.000 0.000 0.262 414 A C 0.362 178.059 177.584 0.188 0.000 1.113 414 A CA -0.062 52.015 52.037 0.067 0.000 0.790 414 A CB 0.181 19.069 19.000 -0.187 0.000 1.046 414 A HN 0.940 nan 8.150 nan 0.000 0.496 415 C N 1.289 120.682 119.300 0.156 0.000 2.496 415 C HA 0.907 5.367 4.460 0.000 0.000 0.148 415 C C 1.821 176.912 174.990 0.168 0.000 2.859 415 C CA 0.474 59.595 59.018 0.171 0.000 1.950 415 C CB -0.599 27.253 27.740 0.187 0.000 2.862 415 C HN 1.762 nan 8.230 nan 0.000 0.345 416 G N 1.053 109.935 108.800 0.137 0.000 2.578 416 G HA2 -0.310 3.650 3.960 0.000 0.000 0.284 416 G HA3 -0.310 3.650 3.960 0.000 0.000 0.284 416 G C 1.036 175.985 174.900 0.082 0.000 1.283 416 G CA 1.308 46.470 45.100 0.103 0.000 0.944 416 G HN 1.537 nan 8.290 nan 0.000 0.558 417 S N -1.414 114.333 115.700 0.077 0.000 2.400 417 S HA -0.195 4.275 4.470 0.000 0.000 0.232 417 S C 2.002 176.645 174.600 0.071 0.000 1.025 417 S CA 2.237 60.470 58.200 0.054 0.000 0.993 417 S CB -0.437 62.796 63.200 0.055 0.000 0.808 417 S HN 1.146 nan 8.310 nan 0.000 0.478 418 Y N 2.667 122.971 120.300 0.007 0.000 2.145 418 Y HA -0.085 4.465 4.550 -0.000 0.000 0.286 418 Y C 2.767 178.667 175.900 0.001 0.000 1.145 418 Y CA 1.956 60.061 58.100 0.009 0.000 1.148 418 Y CB -0.367 38.105 38.460 0.022 0.000 0.981 418 Y HN 0.214 nan 8.280 nan 0.000 0.507 419 R N 0.373 120.949 120.500 0.126 0.000 2.148 419 R HA -0.028 4.312 4.340 0.000 0.000 0.223 419 R C 1.746 178.000 176.300 -0.077 0.000 1.088 419 R CA 0.870 56.983 56.100 0.022 0.000 0.985 419 R CB -0.107 30.247 30.300 0.090 0.000 0.880 419 R HN 0.262 nan 8.270 nan 0.000 0.451 420 R N -0.323 120.133 120.500 -0.075 0.000 2.325 420 R HA 0.071 4.411 4.340 0.000 0.000 0.214 420 R C 0.609 176.830 176.300 -0.132 0.000 0.961 420 R CA 0.646 56.676 56.100 -0.117 0.000 1.086 420 R CB 0.342 30.575 30.300 -0.112 0.000 1.037 420 R HN 0.496 nan 8.270 nan 0.000 0.493 421 G N 1.763 110.464 108.800 -0.165 0.000 2.153 421 G HA2 -0.269 3.691 3.960 0.000 0.000 0.252 421 G HA3 -0.269 3.691 3.960 0.000 0.000 0.252 421 G C -0.017 174.801 174.900 -0.137 0.000 0.994 421 G CA 0.046 45.038 45.100 -0.181 0.000 0.698 421 G HN 0.122 nan 8.290 nan 0.000 0.521 422 K N -0.035 120.306 120.400 -0.099 0.000 2.319 422 K HA 0.565 4.885 4.320 0.000 0.000 0.265 422 K C 1.535 178.111 176.600 -0.040 0.000 1.000 422 K CA 0.279 56.536 56.287 -0.049 0.000 0.943 422 K CB 0.798 33.292 32.500 -0.011 0.000 0.950 422 K HN 0.437 nan 8.250 nan 0.000 0.485 423 A N 1.393 124.204 122.820 -0.017 0.000 2.067 423 A HA -0.037 4.283 4.320 0.000 0.000 0.217 423 A C 0.779 178.379 177.584 0.028 0.000 1.156 423 A CA 1.346 53.382 52.037 -0.002 0.000 0.683 423 A CB -0.207 18.793 19.000 0.000 0.000 0.808 423 A HN 0.758 nan 8.150 nan 0.000 0.455 424 T N -4.000 110.577 114.554 0.038 0.000 2.900 424 T HA 0.579 4.929 4.350 0.000 0.000 0.295 424 T C -0.876 173.864 174.700 0.067 0.000 1.044 424 T CA -0.851 61.282 62.100 0.055 0.000 0.995 424 T CB 1.448 70.344 68.868 0.046 0.000 1.072 424 T HN 0.168 nan 8.240 nan 0.000 0.473 425 C N 1.419 120.767 119.300 0.080 0.000 2.563 425 C HA 0.808 5.268 4.460 0.000 0.000 0.314 425 C C 1.776 176.800 174.990 0.057 0.000 1.199 425 C CA -0.457 58.610 59.018 0.082 0.000 1.564 425 C CB 1.233 29.045 27.740 0.121 0.000 2.173 425 C HN 1.211 nan 8.230 nan 0.000 0.485 426 G N 0.685 109.513 108.800 0.046 0.000 2.683 426 G HA2 0.313 4.273 3.960 0.000 0.000 0.213 426 G HA3 0.313 4.273 3.960 0.000 0.000 0.213 426 G C -0.088 174.809 174.900 -0.005 0.000 1.142 426 G CA 0.756 45.874 45.100 0.029 0.000 0.793 426 G HN 0.924 nan 8.290 nan 0.000 0.534 427 D N -2.501 117.898 120.400 -0.000 0.000 2.692 427 D HA 0.437 5.077 4.640 0.000 0.000 0.290 427 D C -1.376 174.918 176.300 -0.010 0.000 1.281 427 D CA -0.717 53.260 54.000 -0.038 0.000 0.804 427 D CB 1.436 42.206 40.800 -0.050 0.000 1.331 427 D HN -0.065 nan 8.370 nan 0.000 0.432 428 V N 0.369 120.263 119.914 -0.032 0.000 2.531 428 V HA 0.485 4.605 4.120 0.000 0.000 0.301 428 V C -1.301 174.786 176.094 -0.013 0.000 1.034 428 V CA -0.746 61.536 62.300 -0.031 0.000 0.865 428 V CB 1.787 33.574 31.823 -0.060 0.000 0.995 428 V HN 0.594 nan 8.190 nan 0.000 0.424 429 D N 4.144 124.548 120.400 0.007 0.000 2.440 429 D HA 0.392 5.032 4.640 0.000 0.000 0.239 429 D C -0.727 175.580 176.300 0.011 0.000 1.084 429 D CA -0.215 53.792 54.000 0.012 0.000 0.843 429 D CB 2.582 43.411 40.800 0.048 0.000 1.097 429 D HN 0.232 nan 8.370 nan 0.000 0.531 430 V N 3.042 122.964 119.914 0.012 0.000 2.350 430 V HA 0.198 4.318 4.120 0.000 0.000 0.276 430 V C 0.031 176.155 176.094 0.051 0.000 1.028 430 V CA -0.788 61.534 62.300 0.037 0.000 0.860 430 V CB 1.469 33.318 31.823 0.044 0.000 0.990 430 V HN 0.361 nan 8.190 nan 0.000 0.453 431 L N 7.437 128.717 121.223 0.096 0.000 2.289 431 L HA 0.643 4.983 4.340 0.000 0.000 0.285 431 L C -0.473 176.528 176.870 0.218 0.000 1.049 431 L CA 0.387 55.317 54.840 0.150 0.000 0.804 431 L CB 0.901 43.092 42.059 0.220 0.000 1.195 431 L HN 0.520 nan 8.230 nan 0.000 0.428 432 I N 4.455 125.141 120.570 0.193 0.000 2.545 432 I HA 0.568 4.738 4.170 0.000 0.000 0.292 432 I C -0.027 176.162 176.117 0.120 0.000 1.040 432 I CA -0.286 61.105 61.300 0.152 0.000 1.068 432 I CB 2.174 40.263 38.000 0.148 0.000 1.251 432 I HN 0.627 nan 8.210 nan 0.000 0.424 433 T N 2.865 117.420 114.554 0.002 0.000 2.645 433 T HA 0.447 4.797 4.350 0.000 0.000 0.300 433 T C -1.947 172.743 174.700 -0.017 0.000 1.210 433 T CA -0.428 61.645 62.100 -0.046 0.000 1.034 433 T CB 1.577 70.284 68.868 -0.269 0.000 1.537 433 T HN 0.624 nan 8.240 nan 0.000 0.492 434 H N 0.333 119.340 119.070 -0.104 0.000 3.026 434 H HA 0.344 4.900 4.556 0.000 0.000 0.352 434 H C -2.462 172.636 175.328 -0.384 0.000 1.090 434 H CA -1.470 54.486 56.048 -0.154 0.000 1.268 434 H CB 2.499 32.247 29.762 -0.023 0.000 1.816 434 H HN 0.275 nan 8.280 nan 0.000 0.518 435 P HA -0.176 nan 4.420 nan 0.000 0.217 435 P C 0.751 177.743 177.300 -0.513 0.000 1.151 435 P CA 1.906 64.346 63.100 -1.100 0.000 0.849 435 P CB 0.199 31.504 31.700 -0.658 0.000 0.787 436 D N -1.781 118.649 120.400 0.050 0.000 2.378 436 D HA 0.032 4.672 4.640 0.000 0.000 0.227 436 D C 1.390 177.707 176.300 0.028 0.000 1.012 436 D CA 0.775 54.785 54.000 0.016 0.000 0.905 436 D CB -1.317 39.482 40.800 -0.001 0.000 0.895 436 D HN 0.206 nan 8.370 nan 0.000 0.532 437 G N -0.823 108.013 108.800 0.060 0.000 2.186 437 G HA2 -0.371 3.589 3.960 0.000 0.000 0.266 437 G HA3 -0.371 3.589 3.960 0.000 0.000 0.266 437 G C 1.178 176.218 174.900 0.233 0.000 0.982 437 G CA 1.152 46.349 45.100 0.162 0.000 0.670 437 G HN 0.884 nan 8.290 nan 0.000 0.533 438 R N -1.512 119.098 120.500 0.183 0.000 2.725 438 R HA 0.581 4.921 4.340 0.000 0.000 0.207 438 R C 2.108 178.377 176.300 -0.051 0.000 0.924 438 R CA 1.464 57.623 56.100 0.098 0.000 1.098 438 R CB -0.606 29.693 30.300 -0.002 0.000 1.602 438 R HN 0.665 nan 8.270 nan 0.000 0.615 439 S N 1.553 117.161 115.700 -0.152 0.000 2.723 439 S HA -0.077 4.393 4.470 0.000 0.000 0.231 439 S C 1.395 175.948 174.600 -0.078 0.000 0.967 439 S CA 0.776 58.804 58.200 -0.287 0.000 0.958 439 S CB -0.567 62.139 63.200 -0.824 0.000 0.778 439 S HN 0.834 nan 8.310 nan 0.000 0.537 440 H N 0.109 119.167 119.070 -0.021 0.000 2.562 440 H HA 0.256 4.812 4.556 0.000 0.000 0.267 440 H C 0.519 175.868 175.328 0.035 0.000 0.959 440 H CA -0.222 55.858 56.048 0.053 0.000 1.204 440 H CB -0.195 29.621 29.762 0.090 0.000 1.430 440 H HN 0.216 nan 8.280 nan 0.000 0.545 441 R N 0.842 121.015 120.500 -0.544 0.000 2.623 441 R HA 0.159 4.499 4.340 0.000 0.000 0.271 441 R C 0.972 177.178 176.300 -0.157 0.000 1.043 441 R CA 0.852 56.727 56.100 -0.375 0.000 1.083 441 R CB 0.204 30.289 30.300 -0.358 0.000 0.974 441 R HN 0.586 nan 8.270 nan 0.000 0.436 442 G N 2.513 111.258 108.800 -0.091 0.000 2.175 442 G HA2 -0.265 3.695 3.960 0.000 0.000 0.265 442 G HA3 -0.265 3.695 3.960 0.000 0.000 0.265 442 G C 0.753 175.616 174.900 -0.063 0.000 0.979 442 G CA 0.059 45.123 45.100 -0.061 0.000 0.663 442 G HN 0.537 nan 8.290 nan 0.000 0.533 443 I N -0.473 120.093 120.570 -0.007 0.000 2.406 443 I HA 0.086 4.256 4.170 0.000 0.000 0.249 443 I C 2.348 178.479 176.117 0.023 0.000 1.122 443 I CA 0.998 62.292 61.300 -0.011 0.000 1.431 443 I CB -1.078 36.978 38.000 0.093 0.000 1.087 443 I HN 0.314 nan 8.210 nan 0.000 0.424 444 F N 2.166 122.084 119.950 -0.053 0.000 2.027 444 F HA -0.403 4.125 4.527 0.000 0.000 0.297 444 F C 2.990 178.741 175.800 -0.082 0.000 1.129 444 F CA 2.719 60.696 58.000 -0.038 0.000 1.195 444 F CB -0.141 38.861 39.000 0.004 0.000 0.960 444 F HN 0.176 nan 8.300 nan 0.000 0.485 445 S N 0.424 116.169 115.700 0.075 0.000 2.365 445 S HA -0.299 4.171 4.470 0.000 0.000 0.221 445 S C 2.056 176.548 174.600 -0.179 0.000 1.037 445 S CA 1.524 59.693 58.200 -0.053 0.000 1.060 445 S CB -1.013 62.180 63.200 -0.013 0.000 0.974 445 S HN 0.440 nan 8.310 nan 0.000 0.427 446 R N 0.542 120.881 120.500 -0.269 0.000 2.103 446 R HA -0.042 4.298 4.340 0.000 0.000 0.242 446 R C 2.476 178.522 176.300 -0.423 0.000 1.142 446 R CA 1.523 57.328 56.100 -0.490 0.000 0.960 446 R CB -0.742 28.988 30.300 -0.949 0.000 0.858 446 R HN 0.447 nan 8.270 nan 0.000 0.439 447 L N 1.039 122.083 121.223 -0.298 0.000 2.046 447 L HA -0.131 4.209 4.340 0.000 0.000 0.208 447 L C 1.926 178.728 176.870 -0.112 0.000 1.077 447 L CA 1.623 56.445 54.840 -0.030 0.000 0.747 447 L CB -0.348 41.696 42.059 -0.026 0.000 0.896 447 L HN 0.140 nan 8.230 nan 0.000 0.432 448 L N -0.787 120.263 121.223 -0.288 0.000 2.017 448 L HA -0.203 4.137 4.340 0.000 0.000 0.208 448 L C 2.301 179.067 176.870 -0.174 0.000 1.073 448 L CA 1.486 56.117 54.840 -0.349 0.000 0.745 448 L CB -0.949 40.810 42.059 -0.500 0.000 0.894 448 L HN 0.298 nan 8.230 nan 0.000 0.432 449 D N -0.614 119.714 120.400 -0.120 0.000 2.182 449 D HA -0.184 4.456 4.640 0.000 0.000 0.201 449 D C 2.326 178.630 176.300 0.006 0.000 0.986 449 D CA 1.581 55.551 54.000 -0.050 0.000 0.847 449 D CB 0.085 40.859 40.800 -0.044 0.000 0.942 449 D HN 0.183 nan 8.370 nan 0.000 0.467 450 S N 0.095 115.830 115.700 0.059 0.000 2.355 450 S HA -0.059 4.411 4.470 0.000 0.000 0.222 450 S C 2.155 176.785 174.600 0.050 0.000 1.031 450 S CA 0.493 58.763 58.200 0.117 0.000 0.993 450 S CB -0.168 63.210 63.200 0.297 0.000 0.859 450 S HN 0.176 nan 8.310 nan 0.000 0.453 451 L N 0.513 121.756 121.223 0.032 0.000 2.201 451 L HA 0.024 4.364 4.340 0.000 0.000 0.212 451 L C 2.822 179.741 176.870 0.082 0.000 1.105 451 L CA 0.977 55.857 54.840 0.068 0.000 0.775 451 L CB -0.350 41.766 42.059 0.095 0.000 0.913 451 L HN 0.261 nan 8.230 nan 0.000 0.440 452 R N -0.638 119.875 120.500 0.021 0.000 2.119 452 R HA -0.141 4.199 4.340 0.000 0.000 0.222 452 R C 2.253 178.574 176.300 0.035 0.000 1.088 452 R CA 0.699 56.812 56.100 0.022 0.000 0.984 452 R CB -0.071 30.226 30.300 -0.006 0.000 0.884 452 R HN 0.214 nan 8.270 nan 0.000 0.447 453 Q N 1.245 121.063 119.800 0.030 0.000 2.061 453 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 453 Q C 1.165 177.183 176.000 0.029 0.000 0.984 453 Q CA 2.000 57.819 55.803 0.027 0.000 0.846 453 Q CB 0.149 28.902 28.738 0.026 0.000 0.902 453 Q HN 0.476 nan 8.270 nan 0.000 0.421 454 E N -2.068 118.154 120.200 0.036 0.000 2.476 454 E HA 0.174 4.525 4.350 0.000 0.000 0.191 454 E C 0.759 177.400 176.600 0.069 0.000 1.064 454 E CA 0.396 56.817 56.400 0.035 0.000 0.866 454 E CB 0.158 29.861 29.700 0.006 0.000 0.952 454 E HN 0.379 nan 8.360 nan 0.000 0.492 455 G N 1.218 110.065 108.800 0.080 0.000 2.162 455 G HA2 -0.383 3.577 3.960 0.000 0.000 0.260 455 G HA3 -0.383 3.577 3.960 0.000 0.000 0.260 455 G C 0.372 175.350 174.900 0.130 0.000 0.976 455 G CA 0.356 45.507 45.100 0.085 0.000 0.655 455 G HN 0.412 nan 8.290 nan 0.000 0.533 456 F N 0.619 120.557 119.950 -0.019 0.000 2.113 456 F HA 0.312 4.839 4.527 -0.000 0.000 0.297 456 F C 1.513 177.311 175.800 -0.004 0.000 1.103 456 F CA 0.963 58.948 58.000 -0.024 0.000 1.248 456 F CB -0.054 38.923 39.000 -0.039 0.000 0.999 456 F HN 0.146 nan 8.300 nan 0.000 0.475 457 L N 1.134 122.349 121.223 -0.014 0.000 2.290 457 L HA 0.192 4.532 4.340 0.000 0.000 0.284 457 L C 1.319 178.187 176.870 -0.003 0.000 1.078 457 L CA 0.269 55.058 54.840 -0.084 0.000 0.815 457 L CB 1.179 43.217 42.059 -0.035 0.000 1.162 457 L HN 0.186 nan 8.230 nan 0.000 0.435 458 T N -2.506 112.059 114.554 0.018 0.000 3.000 458 T HA 0.207 4.557 4.350 0.000 0.000 0.248 458 T C 0.358 175.114 174.700 0.093 0.000 1.034 458 T CA -0.065 62.088 62.100 0.088 0.000 1.060 458 T CB 0.495 69.478 68.868 0.192 0.000 0.983 458 T HN 0.495 nan 8.240 nan 0.000 0.482 459 D N 1.031 121.484 120.400 0.089 0.000 2.736 459 D HA 0.369 5.009 4.640 0.000 0.000 0.223 459 D C -1.789 174.546 176.300 0.058 0.000 1.231 459 D CA -0.471 53.574 54.000 0.074 0.000 0.818 459 D CB 2.399 43.251 40.800 0.087 0.000 1.587 459 D HN 0.107 nan 8.370 nan 0.000 0.463 460 D N 1.465 121.888 120.400 0.038 0.000 2.278 460 D HA 0.320 4.960 4.640 0.000 0.000 0.245 460 D C 0.904 177.142 176.300 -0.103 0.000 1.052 460 D CA -0.424 53.567 54.000 -0.015 0.000 0.834 460 D CB 2.721 43.585 40.800 0.106 0.000 1.194 460 D HN 0.209 nan 8.370 nan 0.000 0.481 461 L N 0.602 121.669 121.223 -0.259 0.000 2.349 461 L HA 0.231 4.571 4.340 0.000 0.000 0.200 461 L C 0.243 177.066 176.870 -0.079 0.000 1.064 461 L CA 0.493 55.199 54.840 -0.224 0.000 0.821 461 L CB 0.453 42.145 42.059 -0.612 0.000 1.027 461 L HN 0.118 nan 8.230 nan 0.000 0.476 462 V N -0.801 119.023 119.914 -0.150 0.000 2.655 462 V HA 0.429 4.549 4.120 0.000 0.000 0.301 462 V C -0.881 175.200 176.094 -0.021 0.000 1.082 462 V CA -0.415 61.874 62.300 -0.018 0.000 0.899 462 V CB 1.759 33.620 31.823 0.063 0.000 1.014 462 V HN 0.104 nan 8.190 nan 0.000 0.429 463 S N 3.866 119.633 115.700 0.110 0.000 2.333 463 S HA 0.203 4.673 4.470 0.000 0.000 0.208 463 S C -0.702 174.044 174.600 0.244 0.000 0.911 463 S CA -0.487 57.877 58.200 0.273 0.000 1.075 463 S CB 0.856 64.295 63.200 0.398 0.000 1.293 463 S HN 0.847 nan 8.310 nan 0.000 0.396 464 Q N 3.002 122.926 119.800 0.206 0.000 2.837 464 Q HA 0.220 4.560 4.340 0.000 0.000 0.235 464 Q C 0.447 176.547 176.000 0.167 0.000 1.348 464 Q CA -0.006 55.883 55.803 0.144 0.000 0.990 464 Q CB 0.125 28.916 28.738 0.088 0.000 1.570 464 Q HN 0.680 nan 8.270 nan 0.000 0.575 465 E N 1.931 122.248 120.200 0.195 0.000 2.485 465 E HA -0.089 4.261 4.350 0.000 0.000 0.194 465 E C -0.118 176.551 176.600 0.114 0.000 1.098 465 E CA 0.240 56.758 56.400 0.197 0.000 0.878 465 E CB 0.379 30.187 29.700 0.179 0.000 0.939 465 E HN 0.576 nan 8.360 nan 0.000 0.503 466 E N 0.850 121.102 120.200 0.086 0.000 2.496 466 E HA 0.090 4.440 4.350 0.000 0.000 0.200 466 E C -0.542 176.083 176.600 0.041 0.000 1.016 466 E CA -0.187 56.246 56.400 0.055 0.000 0.962 466 E CB 0.304 30.033 29.700 0.048 0.000 1.071 466 E HN -0.009 nan 8.360 nan 0.000 0.457 467 N N -1.017 117.708 118.700 0.042 0.000 2.503 467 N HA 0.195 4.935 4.740 0.000 0.000 0.287 467 N C -0.296 175.213 175.510 -0.002 0.000 1.096 467 N CA -0.455 52.604 53.050 0.015 0.000 0.936 467 N CB 1.552 40.044 38.487 0.009 0.000 1.570 467 N HN -0.014 nan 8.380 nan 0.000 0.504 468 G N 1.689 110.483 108.800 -0.010 0.000 3.518 468 G HA2 0.083 4.043 3.960 0.000 0.000 0.273 468 G HA3 0.083 4.043 3.960 0.000 0.000 0.273 468 G C -0.426 174.444 174.900 -0.050 0.000 1.199 468 G CA -0.126 44.957 45.100 -0.027 0.000 0.899 468 G HN 0.458 nan 8.290 nan 0.000 0.533 469 Q N -0.038 119.731 119.800 -0.051 0.000 2.256 469 Q HA 0.456 4.796 4.340 0.000 0.000 0.257 469 Q C 0.400 176.382 176.000 -0.030 0.000 0.936 469 Q CA -0.393 55.394 55.803 -0.027 0.000 0.903 469 Q CB 1.027 29.758 28.738 -0.012 0.000 1.263 469 Q HN 0.471 nan 8.270 nan 0.000 0.440 470 Q N 0.062 119.883 119.800 0.035 0.000 2.325 470 Q HA -0.129 4.211 4.340 0.000 0.000 0.369 470 Q C 0.312 176.313 176.000 0.002 0.000 1.237 470 Q CA 1.806 57.654 55.803 0.076 0.000 1.215 470 Q CB -2.381 26.441 28.738 0.139 0.000 1.414 470 Q HN 0.715 nan 8.270 nan 0.000 0.309 471 Q N -0.070 119.637 119.800 -0.156 0.000 2.407 471 Q HA 0.783 5.123 4.340 0.000 0.000 0.214 471 Q C 0.281 176.105 176.000 -0.294 0.000 1.043 471 Q CA 0.475 56.045 55.803 -0.388 0.000 0.983 471 Q CB 0.699 28.821 28.738 -1.027 0.000 1.211 471 Q HN 1.114 nan 8.270 nan 0.000 0.564 472 K N -0.731 119.503 120.400 -0.277 0.000 2.543 472 K HA 0.542 4.862 4.320 0.000 0.000 0.255 472 K C -2.227 174.617 176.600 0.407 0.000 0.934 472 K CA -0.640 55.691 56.287 0.072 0.000 0.810 472 K CB 1.705 34.247 32.500 0.070 0.000 1.315 472 K HN 0.790 nan 8.250 nan 0.000 0.433 473 Y N 5.231 125.778 120.300 0.412 0.000 2.361 473 Y HA 0.523 5.073 4.550 0.000 0.000 0.337 473 Y C -1.866 174.105 175.900 0.118 0.000 0.965 473 Y CA -0.818 57.481 58.100 0.333 0.000 1.091 473 Y CB 1.121 39.690 38.460 0.182 0.000 1.182 473 Y HN 0.420 nan 8.280 nan 0.000 0.450 474 L N 7.532 128.369 121.223 -0.643 0.000 2.342 474 L HA 0.840 5.180 4.340 0.000 0.000 0.276 474 L C 0.141 176.450 176.870 -0.935 0.000 0.997 474 L CA -0.487 54.015 54.840 -0.564 0.000 0.838 474 L CB 1.257 43.188 42.059 -0.213 0.000 1.224 474 L HN 0.914 nan 8.230 nan 0.000 0.416 475 G N 2.387 110.718 108.800 -0.782 0.000 2.871 475 G HA2 0.682 4.642 3.960 0.000 0.000 0.282 475 G HA3 0.682 4.642 3.960 0.000 0.000 0.282 475 G C -1.553 173.201 174.900 -0.242 0.000 1.212 475 G CA -0.392 44.409 45.100 -0.498 0.000 0.812 475 G HN 0.153 nan 8.290 nan 0.000 0.547 476 V N 0.246 120.118 119.914 -0.071 0.000 2.588 476 V HA 0.570 4.690 4.120 0.000 0.000 0.304 476 V C 0.147 176.177 176.094 -0.107 0.000 1.042 476 V CA -0.719 61.552 62.300 -0.048 0.000 0.877 476 V CB 0.683 32.551 31.823 0.076 0.000 0.996 476 V HN 1.248 nan 8.190 nan 0.000 0.425 477 C N 3.872 123.027 119.300 -0.242 0.000 2.913 477 C HA 0.998 5.458 4.460 0.000 0.000 0.322 477 C C -0.524 174.194 174.990 -0.453 0.000 1.292 477 C CA -0.919 57.746 59.018 -0.588 0.000 1.649 477 C CB 1.985 29.035 27.740 -1.151 0.000 2.139 477 C HN 1.063 nan 8.230 nan 0.000 0.475 478 R N 1.546 121.722 120.500 -0.540 0.000 2.523 478 R HA 0.522 4.862 4.340 0.000 0.000 0.278 478 R C -1.601 174.681 176.300 -0.030 0.000 1.150 478 R CA -0.565 55.369 56.100 -0.278 0.000 0.987 478 R CB 1.000 31.065 30.300 -0.391 0.000 1.232 478 R HN 0.961 nan 8.270 nan 0.000 0.424 479 L N 5.724 126.999 121.223 0.088 0.000 2.461 479 L HA 0.288 4.628 4.340 0.000 0.000 0.272 479 L C -1.537 175.383 176.870 0.082 0.000 1.197 479 L CA -1.405 53.549 54.840 0.190 0.000 0.836 479 L CB 0.391 42.524 42.059 0.122 0.000 1.105 479 L HN 0.492 nan 8.230 nan 0.000 0.477 480 P HA 0.299 nan 4.420 nan 0.000 0.274 480 P C -0.196 177.111 177.300 0.012 0.000 1.237 480 P CA 0.068 63.188 63.100 0.034 0.000 0.793 480 P CB 1.239 32.955 31.700 0.026 0.000 0.977 481 G N 1.236 110.038 108.800 0.002 0.000 2.525 481 G HA2 0.020 3.980 3.960 0.000 0.000 0.685 481 G HA3 0.020 3.980 3.960 0.000 0.000 0.685 481 G C -3.107 171.790 174.900 -0.006 0.000 1.285 481 G CA -0.915 44.184 45.100 -0.001 0.000 0.849 481 G HN 0.612 nan 8.290 nan 0.000 0.653 482 P HA 0.375 nan 4.420 nan 0.000 0.265 482 P C 1.229 178.527 177.300 -0.004 0.000 1.193 482 P CA 1.698 64.796 63.100 -0.003 0.000 0.765 482 P CB 0.841 32.541 31.700 0.001 0.000 0.823 483 G N 2.330 111.127 108.800 -0.005 0.000 2.184 483 G HA2 -0.233 3.727 3.960 0.000 0.000 0.264 483 G HA3 -0.233 3.727 3.960 0.000 0.000 0.264 483 G C 0.385 175.277 174.900 -0.013 0.000 0.975 483 G CA -0.283 44.815 45.100 -0.003 0.000 0.642 483 G HN 0.609 nan 8.290 nan 0.000 0.536 484 R N 0.737 121.219 120.500 -0.031 0.000 2.489 484 R HA 0.350 4.690 4.340 0.000 0.000 0.287 484 R C 1.123 177.367 176.300 -0.094 0.000 1.053 484 R CA 0.044 56.114 56.100 -0.050 0.000 1.036 484 R CB 0.327 30.593 30.300 -0.056 0.000 0.966 484 R HN 0.507 nan 8.270 nan 0.000 0.432 485 R N 1.212 121.672 120.500 -0.067 0.000 2.546 485 R HA 0.220 4.560 4.340 0.000 0.000 0.266 485 R C -0.204 176.007 176.300 -0.148 0.000 1.086 485 R CA -0.653 55.413 56.100 -0.057 0.000 1.160 485 R CB 0.474 30.787 30.300 0.022 0.000 1.138 485 R HN 0.517 nan 8.270 nan 0.000 0.567 486 H N 0.487 119.496 119.070 -0.102 0.000 2.525 486 H HA 0.341 4.898 4.556 0.001 0.000 0.339 486 H C -0.108 175.218 175.328 -0.005 0.000 1.109 486 H CA -0.100 55.839 56.048 -0.182 0.000 1.352 486 H CB 0.806 30.211 29.762 -0.596 0.000 1.461 486 H HN 0.083 nan 8.280 nan 0.000 0.533 487 R N 1.746 122.303 120.500 0.095 0.000 2.837 487 R HA 0.426 4.766 4.340 0.000 0.000 0.271 487 R C -0.451 175.775 176.300 -0.123 0.000 0.993 487 R CA -1.171 54.962 56.100 0.054 0.000 0.931 487 R CB 1.663 31.950 30.300 -0.022 0.000 1.206 487 R HN 0.531 nan 8.270 nan 0.000 0.474 488 R N 1.541 121.827 120.500 -0.357 0.000 2.267 488 R HA 0.304 4.644 4.340 0.000 0.000 0.319 488 R C -0.445 175.707 176.300 -0.247 0.000 1.067 488 R CA -0.688 55.111 56.100 -0.502 0.000 0.936 488 R CB 0.260 30.167 30.300 -0.655 0.000 1.006 488 R HN 0.327 nan 8.270 nan 0.000 0.452 489 L N 3.269 124.373 121.223 -0.197 0.000 2.385 489 L HA 0.462 4.802 4.340 0.000 0.000 0.273 489 L C -1.246 175.611 176.870 -0.021 0.000 0.990 489 L CA -0.413 54.385 54.840 -0.071 0.000 0.821 489 L CB 1.992 44.035 42.059 -0.028 0.000 1.279 489 L HN 0.409 nan 8.230 nan 0.000 0.412 490 D N 5.486 125.895 120.400 0.015 0.000 2.362 490 D HA 0.581 5.221 4.640 0.000 0.000 0.247 490 D C -0.733 175.626 176.300 0.099 0.000 1.050 490 D CA 0.248 54.274 54.000 0.043 0.000 0.839 490 D CB 2.432 43.231 40.800 -0.002 0.000 1.283 490 D HN 0.457 nan 8.370 nan 0.000 0.477 491 I N 2.473 123.164 120.570 0.201 0.000 2.447 491 I HA 0.361 4.531 4.170 0.000 0.000 0.287 491 I C -0.877 175.371 176.117 0.218 0.000 1.023 491 I CA -0.786 60.632 61.300 0.197 0.000 1.083 491 I CB 1.460 39.588 38.000 0.214 0.000 1.245 491 I HN 0.083 nan 8.210 nan 0.000 0.434 492 I N 7.145 127.753 120.570 0.063 0.000 2.436 492 I HA 0.409 4.579 4.170 0.000 0.000 0.289 492 I C -0.365 175.811 176.117 0.097 0.000 1.010 492 I CA -0.771 60.526 61.300 -0.005 0.000 1.098 492 I CB 1.947 39.729 38.000 -0.363 0.000 1.266 492 I HN 0.205 nan 8.210 nan 0.000 0.434 493 V N 7.916 127.910 119.914 0.133 0.000 2.448 493 V HA 0.876 4.996 4.120 0.000 0.000 0.295 493 V C -0.680 175.505 176.094 0.152 0.000 1.025 493 V CA -0.441 61.964 62.300 0.176 0.000 0.859 493 V CB 1.754 33.723 31.823 0.243 0.000 0.988 493 V HN 0.636 nan 8.190 nan 0.000 0.431 494 V N 4.989 124.992 119.914 0.147 0.000 3.078 494 V HA 0.830 4.950 4.120 0.000 0.000 0.311 494 V C -2.856 173.143 176.094 -0.158 0.000 1.138 494 V CA -2.281 60.077 62.300 0.096 0.000 1.007 494 V CB 2.241 34.176 31.823 0.187 0.000 1.045 494 V HN 0.740 nan 8.190 nan 0.000 0.432 495 P HA 0.101 nan 4.420 nan 0.000 0.272 495 P C -0.092 177.137 177.300 -0.119 0.000 1.223 495 P CA 0.135 62.896 63.100 -0.566 0.000 0.784 495 P CB 0.730 32.331 31.700 -0.165 0.000 0.923 496 Y N 2.655 122.832 120.300 -0.205 0.000 2.241 496 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 496 Y C 2.543 178.483 175.900 0.067 0.000 1.166 496 Y CA 2.575 60.644 58.100 -0.053 0.000 1.203 496 Y CB -0.892 37.549 38.460 -0.032 0.000 0.977 496 Y HN 0.406 nan 8.280 nan 0.000 0.529 497 S N -0.941 114.798 115.700 0.065 0.000 2.447 497 S HA -0.139 4.331 4.470 0.000 0.000 0.233 497 S C 1.409 176.025 174.600 0.026 0.000 1.006 497 S CA 1.334 59.546 58.200 0.019 0.000 0.957 497 S CB -0.343 62.892 63.200 0.058 0.000 0.773 497 S HN 0.658 nan 8.310 nan 0.000 0.507 498 E N -0.337 119.906 120.200 0.072 0.000 2.481 498 E HA 0.198 4.548 4.350 0.000 0.000 0.198 498 E C 0.991 177.677 176.600 0.144 0.000 1.027 498 E CA -0.322 56.142 56.400 0.107 0.000 0.900 498 E CB -0.162 29.630 29.700 0.152 0.000 0.993 498 E HN 0.457 nan 8.360 nan 0.000 0.482 499 F N 2.779 122.697 119.950 -0.053 0.000 2.087 499 F HA -0.319 4.208 4.527 -0.000 0.000 0.299 499 F C 2.280 178.087 175.800 0.011 0.000 1.100 499 F CA 1.711 59.694 58.000 -0.028 0.000 1.226 499 F CB -0.577 38.345 39.000 -0.130 0.000 0.983 499 F HN 0.019 nan 8.300 nan 0.000 0.479 500 A N -0.766 122.004 122.820 -0.083 0.000 1.865 500 A HA -0.253 4.067 4.320 0.000 0.000 0.217 500 A C 2.451 179.998 177.584 -0.061 0.000 1.191 500 A CA 1.980 53.944 52.037 -0.122 0.000 0.623 500 A CB -1.626 17.357 19.000 -0.027 0.000 0.826 500 A HN 0.548 nan 8.150 nan 0.000 0.444 501 C N -1.065 118.231 119.300 -0.008 0.000 2.435 501 C HA 0.121 4.581 4.460 0.000 0.000 0.279 501 C C 3.297 178.294 174.990 0.011 0.000 1.321 501 C CA 0.597 59.618 59.018 0.005 0.000 1.752 501 C CB -1.387 26.354 27.740 0.001 0.000 1.959 501 C HN 0.696 nan 8.230 nan 0.000 0.500 502 A N 0.088 122.935 122.820 0.044 0.000 1.898 502 A HA -0.105 4.216 4.320 0.000 0.000 0.216 502 A C 2.019 179.728 177.584 0.207 0.000 1.181 502 A CA 1.377 53.519 52.037 0.174 0.000 0.620 502 A CB -0.613 18.572 19.000 0.308 0.000 0.819 502 A HN 0.451 nan 8.150 nan 0.000 0.442 503 L N -0.832 120.384 121.223 -0.013 0.000 2.046 503 L HA -0.121 4.219 4.340 0.000 0.000 0.208 503 L C 2.296 179.181 176.870 0.024 0.000 1.077 503 L CA 1.860 56.654 54.840 -0.076 0.000 0.747 503 L CB -0.628 41.202 42.059 -0.382 0.000 0.896 503 L HN 0.388 nan 8.230 nan 0.000 0.432 504 L N -1.881 119.361 121.223 0.031 0.000 2.017 504 L HA -0.245 4.095 4.340 0.000 0.000 0.208 504 L C 2.329 179.240 176.870 0.068 0.000 1.073 504 L CA 1.818 56.709 54.840 0.086 0.000 0.745 504 L CB -0.858 41.270 42.059 0.114 0.000 0.894 504 L HN 0.376 nan 8.230 nan 0.000 0.432 505 Y N -1.006 119.218 120.300 -0.126 0.000 2.163 505 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 505 Y C 2.062 177.767 175.900 -0.324 0.000 1.136 505 Y CA 1.845 59.772 58.100 -0.287 0.000 1.147 505 Y CB -0.298 37.827 38.460 -0.559 0.000 0.987 505 Y HN 0.198 nan 8.280 nan 0.000 0.509 506 F N -1.136 118.888 119.950 0.123 0.000 2.748 506 F HA -0.055 4.472 4.527 0.000 0.000 0.299 506 F C 2.266 178.066 175.800 -0.001 0.000 1.154 506 F CA 1.173 59.209 58.000 0.059 0.000 1.446 506 F CB -0.800 38.270 39.000 0.116 0.000 1.112 506 F HN -0.077 nan 8.300 nan 0.000 0.584 507 T N -0.889 113.719 114.554 0.091 0.000 2.978 507 T HA 0.281 4.631 4.350 0.000 0.000 0.262 507 T C 1.492 176.168 174.700 -0.039 0.000 1.063 507 T CA 0.957 63.077 62.100 0.034 0.000 1.140 507 T CB -0.624 68.239 68.868 -0.008 0.000 0.886 507 T HN 0.477 nan 8.240 nan 0.000 0.470 508 G N 1.509 110.257 108.800 -0.087 0.000 2.562 508 G HA2 -0.255 3.705 3.960 0.000 0.000 0.250 508 G HA3 -0.255 3.705 3.960 0.000 0.000 0.250 508 G C 0.335 175.184 174.900 -0.086 0.000 1.269 508 G CA -0.097 44.946 45.100 -0.095 0.000 0.919 508 G HN 0.980 nan 8.290 nan 0.000 0.574 509 S N -0.124 115.567 115.700 -0.015 0.000 2.626 509 S HA 0.636 5.106 4.470 0.000 0.000 0.257 509 S C 1.985 176.586 174.600 0.002 0.000 1.288 509 S CA 0.815 59.024 58.200 0.015 0.000 0.980 509 S CB 1.120 64.371 63.200 0.086 0.000 0.975 509 S HN 2.354 nan 8.310 nan 0.000 0.577 510 A N 0.307 123.067 122.820 -0.101 0.000 1.933 510 A HA -0.110 4.210 4.320 0.000 0.000 0.218 510 A C 2.136 179.683 177.584 -0.062 0.000 1.175 510 A CA 1.562 53.501 52.037 -0.163 0.000 0.628 510 A CB -1.420 17.448 19.000 -0.220 0.000 0.814 510 A HN 0.932 nan 8.150 nan 0.000 0.444 511 H N -1.973 117.157 119.070 0.101 0.000 2.357 511 H HA -0.102 4.454 4.556 0.000 0.000 0.301 511 H C 1.926 177.345 175.328 0.153 0.000 1.082 511 H CA 1.559 57.688 56.048 0.135 0.000 1.342 511 H CB -0.649 29.239 29.762 0.211 0.000 1.389 511 H HN 0.634 nan 8.280 nan 0.000 0.511 512 F N 2.275 122.321 119.950 0.160 0.000 2.102 512 F HA -0.200 4.327 4.527 0.000 0.000 0.298 512 F C 2.063 177.862 175.800 -0.002 0.000 1.105 512 F CA 1.020 59.065 58.000 0.076 0.000 1.239 512 F CB -0.055 38.959 39.000 0.024 0.000 0.991 512 F HN -0.001 nan 8.300 nan 0.000 0.474 513 N N 1.234 119.951 118.700 0.029 0.000 2.043 513 N HA -0.243 4.497 4.740 0.000 0.000 0.193 513 N C 2.001 177.452 175.510 -0.098 0.000 1.037 513 N CA 2.061 55.047 53.050 -0.107 0.000 0.851 513 N CB -0.809 37.526 38.487 -0.252 0.000 1.027 513 N HN 0.485 nan 8.380 nan 0.000 0.422 514 R N 0.378 120.862 120.500 -0.027 0.000 2.120 514 R HA 0.043 4.383 4.340 0.000 0.000 0.234 514 R C 2.148 178.422 176.300 -0.043 0.000 1.123 514 R CA 1.516 57.618 56.100 0.004 0.000 0.975 514 R CB -0.614 29.724 30.300 0.062 0.000 0.866 514 R HN 0.092 nan 8.270 nan 0.000 0.446 515 S N 0.456 116.107 115.700 -0.081 0.000 2.368 515 S HA -0.059 4.412 4.470 0.000 0.000 0.224 515 S C 2.082 176.556 174.600 -0.209 0.000 1.029 515 S CA 1.026 59.158 58.200 -0.114 0.000 0.988 515 S CB -0.036 63.107 63.200 -0.095 0.000 0.838 515 S HN 0.276 nan 8.310 nan 0.000 0.462 516 M N 1.322 120.699 119.600 -0.373 0.000 2.117 516 M HA -0.002 4.478 4.480 0.000 0.000 0.262 516 M C 2.552 178.721 176.300 -0.218 0.000 1.065 516 M CA 1.600 56.663 55.300 -0.396 0.000 1.114 516 M CB -1.798 30.454 32.600 -0.581 0.000 1.361 516 M HN 0.515 nan 8.290 nan 0.000 0.408 517 A N 0.239 122.970 122.820 -0.148 0.000 1.902 517 A HA -0.008 4.312 4.320 0.000 0.000 0.217 517 A C 2.436 179.979 177.584 -0.069 0.000 1.181 517 A CA 2.108 54.097 52.037 -0.081 0.000 0.623 517 A CB -0.905 18.078 19.000 -0.029 0.000 0.818 517 A HN 0.481 nan 8.150 nan 0.000 0.443 518 A N -0.399 122.382 122.820 -0.065 0.000 1.877 518 A HA -0.094 4.226 4.320 0.000 0.000 0.216 518 A C 2.221 179.769 177.584 -0.060 0.000 1.186 518 A CA 1.569 53.576 52.037 -0.051 0.000 0.620 518 A CB -0.676 18.300 19.000 -0.041 0.000 0.822 518 A HN 0.598 nan 8.150 nan 0.000 0.443 519 L N -0.715 120.459 121.223 -0.082 0.000 2.083 519 L HA -0.161 4.179 4.340 0.000 0.000 0.209 519 L C 2.801 179.629 176.870 -0.071 0.000 1.083 519 L CA 1.438 56.232 54.840 -0.077 0.000 0.752 519 L CB -0.296 41.700 42.059 -0.104 0.000 0.899 519 L HN 0.401 nan 8.230 nan 0.000 0.433 520 A N -0.369 122.401 122.820 -0.083 0.000 1.933 520 A HA -0.229 4.091 4.320 0.000 0.000 0.218 520 A C 2.264 179.820 177.584 -0.047 0.000 1.175 520 A CA 1.798 53.794 52.037 -0.068 0.000 0.628 520 A CB -0.365 18.590 19.000 -0.075 0.000 0.814 520 A HN 0.445 nan 8.150 nan 0.000 0.444 521 K N -0.495 119.878 120.400 -0.044 0.000 2.097 521 K HA -0.097 4.223 4.320 0.000 0.000 0.205 521 K C 2.079 178.660 176.600 -0.031 0.000 1.050 521 K CA 1.625 57.892 56.287 -0.034 0.000 0.938 521 K CB -0.377 32.104 32.500 -0.032 0.000 0.718 521 K HN 0.703 nan 8.250 nan 0.000 0.442 522 T N -0.636 113.898 114.554 -0.033 0.000 3.025 522 T HA -0.061 4.289 4.350 0.000 0.000 0.270 522 T C 1.253 175.939 174.700 -0.023 0.000 1.126 522 T CA 0.908 62.992 62.100 -0.028 0.000 1.105 522 T CB -0.041 68.810 68.868 -0.028 0.000 0.884 522 T HN 0.104 nan 8.240 nan 0.000 0.522 523 K N 0.525 120.910 120.400 -0.025 0.000 2.455 523 K HA 0.413 4.733 4.320 0.000 0.000 0.206 523 K C 1.004 177.594 176.600 -0.017 0.000 1.027 523 K CA 0.036 56.311 56.287 -0.019 0.000 1.113 523 K CB 0.592 33.080 32.500 -0.019 0.000 0.850 523 K HN 0.379 nan 8.250 nan 0.000 0.503 524 G N 2.194 110.982 108.800 -0.019 0.000 2.246 524 G HA2 -0.285 3.675 3.960 0.000 0.000 0.273 524 G HA3 -0.285 3.675 3.960 0.000 0.000 0.273 524 G C -0.090 174.800 174.900 -0.017 0.000 1.055 524 G CA 0.552 45.642 45.100 -0.017 0.000 0.851 524 G HN 0.222 nan 8.290 nan 0.000 0.500 525 M N -0.925 118.662 119.600 -0.021 0.000 2.744 525 M HA 0.726 5.206 4.480 0.000 0.000 0.283 525 M C -0.139 176.146 176.300 -0.026 0.000 1.275 525 M CA -0.874 54.412 55.300 -0.022 0.000 0.796 525 M CB 2.493 35.078 32.600 -0.025 0.000 1.739 525 M HN 0.250 nan 8.290 nan 0.000 0.454 526 S N 1.015 116.700 115.700 -0.025 0.000 2.575 526 S HA 0.740 5.210 4.470 0.000 0.000 0.278 526 S C -2.077 172.505 174.600 -0.031 0.000 1.139 526 S CA -0.650 57.534 58.200 -0.026 0.000 0.954 526 S CB 1.316 64.506 63.200 -0.017 0.000 1.054 526 S HN 0.547 nan 8.310 nan 0.000 0.483 527 L N 4.843 126.042 121.223 -0.040 0.000 2.341 527 L HA 0.881 5.221 4.340 0.000 0.000 0.278 527 L C -0.268 176.569 176.870 -0.055 0.000 1.005 527 L CA 0.281 55.093 54.840 -0.047 0.000 0.818 527 L CB 1.736 43.755 42.059 -0.067 0.000 1.259 527 L HN 0.810 nan 8.230 nan 0.000 0.418 528 S N 2.490 118.143 115.700 -0.078 0.000 2.720 528 S HA 0.438 4.908 4.470 0.000 0.000 0.287 528 S C 0.389 174.822 174.600 -0.279 0.000 1.168 528 S CA -0.151 57.942 58.200 -0.178 0.000 0.832 528 S CB 1.147 64.296 63.200 -0.086 0.000 1.166 528 S HN 0.701 nan 8.310 nan 0.000 0.493 529 E N 0.308 120.147 120.200 -0.601 0.000 2.478 529 E HA -0.155 4.196 4.350 0.000 0.000 0.198 529 E C 0.571 176.945 176.600 -0.377 0.000 1.046 529 E CA 0.969 57.001 56.400 -0.614 0.000 0.870 529 E CB -0.449 28.666 29.700 -0.974 0.000 0.818 529 E HN 0.774 nan 8.360 nan 0.000 0.527 530 H N 0.763 119.771 119.070 -0.103 0.000 2.476 530 H HA 0.481 5.037 4.556 0.000 0.000 0.292 530 H C 1.084 176.401 175.328 -0.019 0.000 1.019 530 H CA 1.038 57.068 56.048 -0.030 0.000 1.330 530 H CB 0.864 30.609 29.762 -0.028 0.000 1.451 530 H HN 0.322 nan 8.280 nan 0.000 0.535 531 A N 0.440 123.310 122.820 0.084 0.000 2.483 531 A HA 0.409 4.729 4.320 0.000 0.000 0.294 531 A C -2.036 175.554 177.584 0.011 0.000 1.077 531 A CA -0.681 51.383 52.037 0.044 0.000 0.633 531 A CB 0.708 19.739 19.000 0.053 0.000 1.318 531 A HN 0.067 nan 8.150 nan 0.000 0.455 532 L N 0.970 122.196 121.223 0.005 0.000 2.305 532 L HA 0.808 5.149 4.340 0.000 0.000 0.284 532 L C -0.295 176.573 176.870 -0.003 0.000 1.013 532 L CA 0.314 55.148 54.840 -0.009 0.000 0.819 532 L CB 1.326 43.377 42.059 -0.014 0.000 1.227 532 L HN 0.707 nan 8.230 nan 0.000 0.417 533 S N 1.160 116.856 115.700 -0.007 0.000 2.709 533 S HA 0.715 5.185 4.470 0.000 0.000 0.302 533 S C -0.402 174.193 174.600 -0.008 0.000 1.127 533 S CA -0.352 57.846 58.200 -0.004 0.000 0.905 533 S CB 1.639 64.837 63.200 -0.002 0.000 1.151 533 S HN 0.791 nan 8.310 nan 0.000 0.510 534 T N -0.234 114.316 114.554 -0.006 0.000 2.828 534 T HA 0.622 4.972 4.350 0.000 0.000 0.290 534 T C 0.437 175.132 174.700 -0.009 0.000 1.019 534 T CA -0.534 61.562 62.100 -0.007 0.000 1.031 534 T CB 0.147 69.012 68.868 -0.005 0.000 1.001 534 T HN 0.824 nan 8.240 nan 0.000 0.531 535 A N 1.665 124.479 122.820 -0.011 0.000 2.565 535 A HA 0.431 4.751 4.320 0.000 0.000 0.237 535 A C 1.024 178.602 177.584 -0.009 0.000 1.053 535 A CA -0.314 51.716 52.037 -0.011 0.000 0.755 535 A CB -0.817 18.175 19.000 -0.012 0.000 0.980 535 A HN 1.609 nan 8.150 nan 0.000 0.506 536 V N 1.914 121.823 119.914 -0.009 0.000 2.999 536 V HA 0.344 4.464 4.120 0.000 0.000 0.307 536 V C 0.647 176.738 176.094 -0.006 0.000 1.084 536 V CA -0.670 61.626 62.300 -0.007 0.000 1.155 536 V CB 0.180 32.000 31.823 -0.006 0.000 0.975 536 V HN 0.648 nan 8.190 nan 0.000 0.490 537 V N 5.196 125.107 119.914 -0.005 0.000 2.614 537 V HA 0.433 4.553 4.120 0.000 0.000 0.291 537 V C 0.677 176.770 176.094 -0.002 0.000 1.049 537 V CA -0.148 62.149 62.300 -0.004 0.000 1.038 537 V CB 0.551 32.372 31.823 -0.004 0.000 0.980 537 V HN 1.009 nan 8.190 nan 0.000 0.481 538 R N 1.947 122.445 120.500 -0.002 0.000 2.912 538 R HA 0.648 4.988 4.340 0.000 0.000 0.262 538 R C 0.026 176.328 176.300 0.003 0.000 1.057 538 R CA -0.262 55.839 56.100 0.001 0.000 0.981 538 R CB 1.474 31.773 30.300 -0.001 0.000 1.201 538 R HN 0.800 nan 8.270 nan 0.000 0.484 539 N N -0.714 117.994 118.700 0.014 0.000 2.530 539 N HA 0.368 5.108 4.740 0.000 0.000 0.283 539 N C 1.233 176.748 175.510 0.007 0.000 1.238 539 N CA 0.051 53.113 53.050 0.020 0.000 0.971 539 N CB -0.303 38.212 38.487 0.046 0.000 1.195 539 N HN 0.690 nan 8.380 nan 0.000 0.583 540 T N -1.080 113.473 114.554 -0.003 0.000 2.635 540 T HA -0.265 4.085 4.350 0.000 0.000 0.265 540 T C 1.207 175.764 174.700 -0.238 0.000 1.058 540 T CA 2.658 64.685 62.100 -0.121 0.000 1.162 540 T CB -0.947 67.848 68.868 -0.121 0.000 0.859 540 T HN 0.787 nan 8.240 nan 0.000 0.449 541 H N 0.040 119.106 119.070 -0.007 0.000 2.610 541 H HA 0.466 5.022 4.556 0.000 0.000 0.302 541 H C 1.619 176.941 175.328 -0.010 0.000 1.063 541 H CA 0.184 56.227 56.048 -0.009 0.000 1.159 541 H CB -0.130 29.627 29.762 -0.008 0.000 1.427 541 H HN 0.732 nan 8.280 nan 0.000 0.553 542 G N -0.380 108.448 108.800 0.046 0.000 2.157 542 G HA2 -0.311 3.649 3.960 0.000 0.000 0.248 542 G HA3 -0.311 3.649 3.960 0.000 0.000 0.248 542 G C 0.223 175.143 174.900 0.032 0.000 0.979 542 G CA 0.024 45.140 45.100 0.027 0.000 0.650 542 G HN 0.455 nan 8.290 nan 0.000 0.529 543 C N 1.010 120.339 119.300 0.048 0.000 2.536 543 C HA 0.554 5.015 4.460 0.000 0.000 0.396 543 C C 1.106 176.109 174.990 0.022 0.000 1.279 543 C CA -0.626 58.413 59.018 0.035 0.000 2.148 543 C CB 1.066 28.831 27.740 0.043 0.000 2.584 543 C HN 0.559 nan 8.230 nan 0.000 0.579 544 K N 1.739 122.147 120.400 0.014 0.000 2.379 544 K HA 0.422 4.742 4.320 0.000 0.000 0.284 544 K C 0.027 176.632 176.600 0.009 0.000 1.044 544 K CA -0.053 56.239 56.287 0.008 0.000 0.974 544 K CB 0.324 32.827 32.500 0.006 0.000 0.962 544 K HN 0.752 nan 8.250 nan 0.000 0.474 545 V N 2.292 122.210 119.914 0.006 0.000 2.915 545 V HA 0.415 4.535 4.120 0.000 0.000 0.364 545 V C 0.321 176.416 176.094 0.001 0.000 1.354 545 V CA 0.377 62.681 62.300 0.006 0.000 1.213 545 V CB 0.270 32.098 31.823 0.008 0.000 1.268 545 V HN 0.936 nan 8.190 nan 0.000 0.557 546 G N 0.005 108.804 108.800 -0.001 0.000 2.333 546 G HA2 0.329 4.289 3.960 0.000 0.000 0.330 546 G HA3 0.329 4.289 3.960 0.000 0.000 0.330 546 G C -3.590 171.306 174.900 -0.006 0.000 1.465 546 G CA 0.004 45.101 45.100 -0.004 0.000 0.996 546 G HN 0.250 nan 8.290 nan 0.000 0.655 547 P HA 0.474 nan 4.420 nan 0.000 0.276 547 P C 0.829 178.124 177.300 -0.008 0.000 1.252 547 P CA 0.461 63.555 63.100 -0.010 0.000 0.802 547 P CB 1.242 32.932 31.700 -0.016 0.000 1.035 548 G N 0.964 109.760 108.800 -0.007 0.000 2.535 548 G HA2 0.287 4.247 3.960 0.000 0.000 0.282 548 G HA3 0.287 4.247 3.960 0.000 0.000 0.282 548 G C -0.534 174.363 174.900 -0.005 0.000 1.350 548 G CA -0.735 44.362 45.100 -0.006 0.000 1.039 548 G HN 0.567 nan 8.290 nan 0.000 0.509 549 R N -0.682 119.816 120.500 -0.003 0.000 2.254 549 R HA 0.393 4.733 4.340 0.000 0.000 0.318 549 R C -0.305 175.997 176.300 0.002 0.000 1.031 549 R CA -0.533 55.567 56.100 -0.000 0.000 0.905 549 R CB 0.881 31.182 30.300 0.001 0.000 1.050 549 R HN 0.208 nan 8.270 nan 0.000 0.456 550 V N 6.483 126.400 119.914 0.004 0.000 2.673 550 V HA 0.022 4.142 4.120 0.000 0.000 0.303 550 V C 0.379 176.479 176.094 0.010 0.000 1.046 550 V CA 0.283 62.588 62.300 0.008 0.000 1.126 550 V CB 0.816 32.646 31.823 0.012 0.000 0.934 550 V HN 0.631 nan 8.190 nan 0.000 0.487 551 L N 7.080 128.309 121.223 0.010 0.000 2.276 551 L HA 0.401 4.741 4.340 0.000 0.000 0.286 551 L C -2.337 174.542 176.870 0.016 0.000 1.024 551 L CA -1.843 53.004 54.840 0.012 0.000 0.826 551 L CB 1.405 43.469 42.059 0.009 0.000 1.211 551 L HN 0.450 nan 8.230 nan 0.000 0.422 552 P HA -0.022 nan 4.420 nan 0.000 0.260 552 P C -0.416 176.896 177.300 0.020 0.000 1.172 552 P CA 0.293 63.406 63.100 0.020 0.000 0.760 552 P CB 0.378 32.091 31.700 0.023 0.000 0.773 553 T N 0.877 115.441 114.554 0.017 0.000 3.077 553 T HA 0.362 4.712 4.350 0.000 0.000 0.359 553 T C -2.349 172.355 174.700 0.005 0.000 1.108 553 T CA -1.962 60.150 62.100 0.020 0.000 1.170 553 T CB 1.230 70.114 68.868 0.026 0.000 1.045 553 T HN 0.039 nan 8.240 nan 0.000 0.505 554 P HA -0.008 nan 4.420 nan 0.000 0.217 554 P C 0.859 178.148 177.300 -0.020 0.000 1.150 554 P CA 1.179 64.265 63.100 -0.024 0.000 0.832 554 P CB 0.172 31.874 31.700 0.003 0.000 0.787 555 T N -5.254 109.306 114.554 0.010 0.000 2.887 555 T HA 0.319 4.669 4.350 0.000 0.000 0.292 555 T C 0.858 175.599 174.700 0.069 0.000 1.087 555 T CA -0.823 61.290 62.100 0.021 0.000 1.009 555 T CB 1.750 70.622 68.868 0.007 0.000 1.203 555 T HN -0.111 nan 8.240 nan 0.000 0.518 556 E N 0.303 120.571 120.200 0.113 0.000 2.118 556 E HA -0.178 4.172 4.350 0.000 0.000 0.195 556 E C 1.647 178.504 176.600 0.429 0.000 0.992 556 E CA 1.187 57.756 56.400 0.283 0.000 0.804 556 E CB -0.149 29.779 29.700 0.379 0.000 0.741 556 E HN 0.511 nan 8.360 nan 0.000 0.458 557 K N 1.016 121.524 120.400 0.180 0.000 2.152 557 K HA -0.153 4.167 4.320 0.000 0.000 0.206 557 K C 1.582 178.289 176.600 0.178 0.000 1.048 557 K CA 1.331 57.643 56.287 0.042 0.000 0.933 557 K CB -0.149 32.173 32.500 -0.298 0.000 0.721 557 K HN 0.130 nan 8.250 nan 0.000 0.447 558 D N -0.182 120.292 120.400 0.123 0.000 2.144 558 D HA -0.109 4.531 4.640 0.000 0.000 0.200 558 D C 1.837 178.214 176.300 0.129 0.000 0.978 558 D CA 0.989 55.049 54.000 0.100 0.000 0.833 558 D CB -0.086 40.749 40.800 0.057 0.000 0.961 558 D HN -0.032 nan 8.370 nan 0.000 0.470 559 V N 0.784 120.795 119.914 0.162 0.000 2.307 559 V HA -0.222 3.898 4.120 0.000 0.000 0.245 559 V C 2.211 178.348 176.094 0.072 0.000 1.045 559 V CA 1.294 63.641 62.300 0.078 0.000 1.024 559 V CB -0.663 31.172 31.823 0.019 0.000 0.651 559 V HN 0.027 nan 8.190 nan 0.000 0.449 560 F N 0.442 120.464 119.950 0.121 0.000 2.102 560 F HA -0.139 4.388 4.527 0.000 0.000 0.298 560 F C 2.624 178.474 175.800 0.084 0.000 1.105 560 F CA 2.069 60.143 58.000 0.124 0.000 1.239 560 F CB -0.614 38.518 39.000 0.221 0.000 0.991 560 F HN -0.027 nan 8.300 nan 0.000 0.474 561 R N 0.849 121.512 120.500 0.272 0.000 2.094 561 R HA -0.202 4.138 4.340 0.000 0.000 0.239 561 R C 2.108 178.466 176.300 0.096 0.000 1.137 561 R CA 1.855 58.045 56.100 0.151 0.000 0.943 561 R CB -0.729 29.633 30.300 0.102 0.000 0.850 561 R HN 0.309 nan 8.270 nan 0.000 0.433 562 L N 0.635 121.902 121.223 0.073 0.000 2.265 562 L HA -0.126 4.214 4.340 0.000 0.000 0.215 562 L C 1.969 178.852 176.870 0.022 0.000 1.117 562 L CA 0.692 55.555 54.840 0.038 0.000 0.782 562 L CB -0.113 41.961 42.059 0.026 0.000 0.914 562 L HN 0.320 nan 8.230 nan 0.000 0.441 563 L N -0.582 120.653 121.223 0.019 0.000 2.592 563 L HA 0.184 4.524 4.340 0.000 0.000 0.227 563 L C 1.318 178.200 176.870 0.020 0.000 1.127 563 L CA 0.320 55.154 54.840 -0.010 0.000 0.884 563 L CB -0.224 41.791 42.059 -0.073 0.000 1.065 563 L HN 0.409 nan 8.230 nan 0.000 0.457 564 G N 1.288 110.122 108.800 0.055 0.000 2.221 564 G HA2 -0.283 3.677 3.960 0.000 0.000 0.265 564 G HA3 -0.283 3.677 3.960 0.000 0.000 0.265 564 G C -0.487 174.467 174.900 0.089 0.000 1.041 564 G CA 0.073 45.212 45.100 0.064 0.000 0.807 564 G HN 0.162 nan 8.290 nan 0.000 0.502 565 L N 1.062 122.374 121.223 0.148 0.000 2.365 565 L HA 0.714 5.055 4.340 0.000 0.000 0.273 565 L C -1.873 175.175 176.870 0.297 0.000 1.000 565 L CA -2.402 52.562 54.840 0.207 0.000 0.819 565 L CB 1.771 43.958 42.059 0.214 0.000 1.284 565 L HN -0.025 nan 8.230 nan 0.000 0.418 566 P HA -0.027 nan 4.420 nan 0.000 0.267 566 P C -0.806 176.556 177.300 0.103 0.000 1.205 566 P CA 0.051 63.237 63.100 0.145 0.000 0.765 566 P CB 0.134 31.886 31.700 0.087 0.000 0.828 567 Y N 3.728 123.912 120.300 -0.193 0.000 2.788 567 Y HA -0.034 4.516 4.550 -0.000 0.000 0.341 567 Y C 0.838 176.372 175.900 -0.609 0.000 1.258 567 Y CA 0.361 58.038 58.100 -0.704 0.000 1.503 567 Y CB 0.532 38.709 38.460 -0.472 0.000 1.325 567 Y HN 0.356 nan 8.280 nan 0.000 0.614 568 R N 4.413 123.875 120.500 -1.729 0.000 2.532 568 R HA 0.249 4.590 4.340 0.000 0.000 0.297 568 R C -1.214 174.407 176.300 -1.131 0.000 0.984 568 R CA -0.581 54.958 56.100 -0.935 0.000 0.884 568 R CB 0.936 31.022 30.300 -0.356 0.000 1.182 568 R HN 0.640 nan 8.270 nan 0.000 0.442 569 E N 4.447 124.270 120.200 -0.627 0.000 2.392 569 E HA 0.092 4.442 4.350 0.000 0.000 0.259 569 E C -1.796 174.586 176.600 -0.364 0.000 1.108 569 E CA -1.777 54.382 56.400 -0.402 0.000 0.916 569 E CB 0.643 30.235 29.700 -0.180 0.000 0.989 569 E HN 0.427 nan 8.360 nan 0.000 0.432 570 P HA -0.228 nan 4.420 nan 0.000 0.215 570 P C 0.978 178.120 177.300 -0.264 0.000 1.163 570 P CA 2.337 65.286 63.100 -0.252 0.000 0.894 570 P CB 0.087 31.697 31.700 -0.149 0.000 0.791 571 A N -0.520 122.173 122.820 -0.211 0.000 2.186 571 A HA -0.173 4.148 4.320 0.000 0.000 0.219 571 A C 1.534 178.969 177.584 -0.248 0.000 1.159 571 A CA 1.454 53.371 52.037 -0.200 0.000 0.680 571 A CB -0.793 18.114 19.000 -0.156 0.000 0.787 571 A HN 0.133 nan 8.150 nan 0.000 0.467 572 E N -0.606 119.417 120.200 -0.294 0.000 2.499 572 E HA 0.111 4.461 4.350 0.000 0.000 0.199 572 E C 0.441 176.791 176.600 -0.415 0.000 1.016 572 E CA 0.037 56.242 56.400 -0.325 0.000 0.933 572 E CB 0.146 29.688 29.700 -0.264 0.000 1.050 572 E HN 0.622 nan 8.360 nan 0.000 0.462 573 R N 0.605 120.811 120.500 -0.491 0.000 2.609 573 R HA 0.136 4.476 4.340 0.000 0.000 0.326 573 R C 0.354 176.418 176.300 -0.394 0.000 1.090 573 R CA -0.147 55.544 56.100 -0.683 0.000 1.072 573 R CB 0.461 30.072 30.300 -1.148 0.000 1.330 573 R HN -0.069 nan 8.270 nan 0.000 0.572 574 D N 0.863 121.035 120.400 -0.381 0.000 2.263 574 D HA -0.121 4.519 4.640 0.000 0.000 0.208 574 D C 0.451 176.865 176.300 0.189 0.000 0.971 574 D CA 1.309 55.206 54.000 -0.172 0.000 0.867 574 D CB 0.169 40.768 40.800 -0.334 0.000 0.929 574 D HN 0.300 nan 8.370 nan 0.000 0.492 575 W N 0.000 121.398 121.300 0.163 0.000 2.388 575 W HA 0.000 4.660 4.660 0.000 0.000 0.303 575 W CA 0.000 57.492 57.345 0.246 0.000 1.226 575 W CB 0.000 29.535 29.460 0.125 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535