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 3pnc_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 DLVKGXXXXX ETKYLGVCRL PGPGRRHRRL DIIVVPYSEF DATA SEQUENCE ACALLYFTGS AHFNRSMRAL AKTKGMSLSE HALSTAVVRX XXXXKVGPGR 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 0.000 174.487 174.700 -0.354 0.000 1.109 250 T CA 0.000 61.986 62.100 -0.190 0.000 1.349 250 T CB 0.000 68.772 68.868 -0.159 0.000 0.612 251 N N 1.310 119.890 118.700 -0.200 0.000 2.411 251 N HA 0.003 4.762 4.740 0.032 0.000 0.261 251 N C 0.631 176.028 175.510 -0.188 0.000 1.248 251 N CA 0.553 53.516 53.050 -0.145 0.000 0.885 251 N CB 0.326 38.787 38.487 -0.044 0.000 1.062 251 N HN 0.602 nan 8.380 nan 0.000 0.471 252 H N 2.182 121.311 119.070 0.098 0.000 2.586 252 H HA 0.226 4.801 4.556 0.032 0.000 0.273 252 H C -0.223 175.206 175.328 0.170 0.000 0.997 252 H CA 0.051 56.175 56.048 0.128 0.000 1.177 252 H CB 0.455 30.310 29.762 0.154 0.000 1.471 252 H HN 0.568 nan 8.280 nan 0.000 0.538 253 N N 1.057 119.870 118.700 0.189 0.000 2.571 253 N HA 0.004 4.763 4.740 0.032 0.000 0.298 253 N C 1.162 176.646 175.510 -0.043 0.000 1.671 253 N CA -0.003 53.082 53.050 0.060 0.000 0.900 253 N CB 1.093 39.515 38.487 -0.108 0.000 1.365 253 N HN 0.114 nan 8.380 nan 0.000 0.493 254 L N 1.927 123.224 121.223 0.123 0.000 2.131 254 L HA -0.133 4.226 4.340 0.032 0.000 0.210 254 L C 2.394 179.305 176.870 0.069 0.000 1.092 254 L CA 1.925 56.810 54.840 0.075 0.000 0.759 254 L CB -0.452 41.663 42.059 0.094 0.000 0.903 254 L HN 0.389 nan 8.230 nan 0.000 0.435 255 H N -1.748 117.337 119.070 0.025 0.000 2.545 255 H HA -0.055 4.521 4.556 0.032 0.000 0.282 255 H C 1.888 177.229 175.328 0.021 0.000 1.020 255 H CA 1.631 57.695 56.048 0.026 0.000 1.243 255 H CB -0.398 29.382 29.762 0.030 0.000 1.377 255 H HN 0.464 nan 8.280 nan 0.000 0.581 256 I N 1.156 121.464 120.570 -0.436 0.000 2.900 256 I HA -0.128 4.061 4.170 0.032 0.000 0.251 256 I C 2.708 178.744 176.117 -0.136 0.000 1.102 256 I CA 1.023 62.137 61.300 -0.310 0.000 1.457 256 I CB -0.260 37.494 38.000 -0.411 0.000 1.285 256 I HN 0.262 nan 8.210 nan 0.000 0.459 257 T N 0.008 114.493 114.554 -0.115 0.000 2.684 257 T HA -0.267 4.102 4.350 0.032 0.000 0.267 257 T C 1.678 176.371 174.700 -0.012 0.000 1.036 257 T CA 1.758 63.831 62.100 -0.045 0.000 1.148 257 T CB -0.840 68.009 68.868 -0.032 0.000 0.863 257 T HN 0.593 nan 8.240 nan 0.000 0.436 258 E N 1.319 121.515 120.200 -0.008 0.000 2.171 258 E HA -0.247 4.122 4.350 0.032 0.000 0.197 258 E C 2.148 178.751 176.600 0.004 0.000 0.997 258 E CA 1.061 57.467 56.400 0.009 0.000 0.810 258 E CB -0.200 29.514 29.700 0.024 0.000 0.738 258 E HN 0.350 nan 8.360 nan 0.000 0.467 259 K N 0.730 121.127 120.400 -0.005 0.000 2.098 259 K HA 0.063 4.403 4.320 0.032 0.000 0.203 259 K C 2.361 178.958 176.600 -0.004 0.000 1.051 259 K CA 0.671 56.950 56.287 -0.013 0.000 0.957 259 K CB -0.249 32.237 32.500 -0.022 0.000 0.738 259 K HN 0.276 nan 8.250 nan 0.000 0.447 260 L N 1.226 122.465 121.223 0.026 0.000 2.141 260 L HA -0.146 4.213 4.340 0.032 0.000 0.209 260 L C 2.195 179.110 176.870 0.075 0.000 1.094 260 L CA 1.167 56.068 54.840 0.101 0.000 0.763 260 L CB -0.436 41.708 42.059 0.142 0.000 0.908 260 L HN 0.238 nan 8.230 nan 0.000 0.437 261 E N -0.127 120.097 120.200 0.041 0.000 2.118 261 E HA -0.197 4.172 4.350 0.032 0.000 0.195 261 E C 2.277 178.866 176.600 -0.018 0.000 0.992 261 E CA 1.332 57.749 56.400 0.028 0.000 0.804 261 E CB -0.156 29.558 29.700 0.024 0.000 0.741 261 E HN 0.296 nan 8.360 nan 0.000 0.458 262 V N 1.362 121.252 119.914 -0.039 0.000 2.287 262 V HA -0.251 3.888 4.120 0.032 0.000 0.248 262 V C 2.287 178.286 176.094 -0.158 0.000 1.053 262 V CA 1.464 63.716 62.300 -0.079 0.000 1.027 262 V CB -0.410 31.370 31.823 -0.071 0.000 0.646 262 V HN 0.206 nan 8.190 nan 0.000 0.447 263 L N 0.625 121.729 121.223 -0.198 0.000 2.027 263 L HA -0.020 4.340 4.340 0.032 0.000 0.206 263 L C 2.488 179.070 176.870 -0.480 0.000 1.074 263 L CA 2.247 56.843 54.840 -0.406 0.000 0.745 263 L CB -1.056 40.786 42.059 -0.361 0.000 0.898 263 L HN 0.232 nan 8.230 nan 0.000 0.433 264 A N -0.647 122.013 122.820 -0.267 0.000 1.908 264 A HA -0.280 4.059 4.320 0.032 0.000 0.218 264 A C 2.353 179.904 177.584 -0.054 0.000 1.181 264 A CA 2.079 54.056 52.037 -0.100 0.000 0.627 264 A CB -0.602 18.455 19.000 0.095 0.000 0.818 264 A HN 0.398 nan 8.150 nan 0.000 0.445 265 K N 0.165 120.519 120.400 -0.077 0.000 2.097 265 K HA 0.093 4.432 4.320 0.032 0.000 0.205 265 K C 1.950 178.487 176.600 -0.105 0.000 1.050 265 K CA 1.503 57.755 56.287 -0.058 0.000 0.938 265 K CB -0.593 31.879 32.500 -0.045 0.000 0.718 265 K HN 0.318 nan 8.250 nan 0.000 0.442 266 A N -0.245 122.448 122.820 -0.212 0.000 1.877 266 A HA -0.149 4.191 4.320 0.032 0.000 0.216 266 A C 1.995 179.443 177.584 -0.226 0.000 1.186 266 A CA 1.598 53.471 52.037 -0.273 0.000 0.620 266 A CB -0.982 17.758 19.000 -0.433 0.000 0.822 266 A HN 0.392 nan 8.150 nan 0.000 0.443 267 Y N 0.049 120.259 120.300 -0.150 0.000 2.224 267 Y HA -0.124 4.445 4.550 0.032 0.000 0.289 267 Y C 3.135 178.978 175.900 -0.097 0.000 1.146 267 Y CA 0.885 58.909 58.100 -0.127 0.000 1.182 267 Y CB -0.877 37.489 38.460 -0.157 0.000 0.983 267 Y HN 0.355 nan 8.280 nan 0.000 0.524 268 S N -0.039 115.697 115.700 0.061 0.000 2.348 268 S HA -0.165 4.324 4.470 0.032 0.000 0.221 268 S C 2.265 176.853 174.600 -0.020 0.000 1.033 268 S CA 1.803 60.009 58.200 0.010 0.000 1.010 268 S CB -0.864 62.339 63.200 0.006 0.000 0.891 268 S HN 0.324 nan 8.310 nan 0.000 0.442 269 V N 0.096 119.993 119.914 -0.028 0.000 2.759 269 V HA -0.039 4.100 4.120 0.032 0.000 0.256 269 V C 1.861 177.931 176.094 -0.040 0.000 1.080 269 V CA 1.728 64.009 62.300 -0.031 0.000 1.101 269 V CB -1.072 30.730 31.823 -0.035 0.000 0.698 269 V HN 0.538 nan 8.190 nan 0.000 0.477 270 Q N 0.886 120.662 119.800 -0.040 0.000 2.403 270 Q HA 0.334 4.693 4.340 0.032 0.000 0.203 270 Q C 1.783 177.767 176.000 -0.026 0.000 0.932 270 Q CA 0.652 56.431 55.803 -0.040 0.000 0.945 270 Q CB 0.520 29.240 28.738 -0.030 0.000 1.045 270 Q HN 0.912 nan 8.270 nan 0.000 0.511 271 G N 1.402 110.182 108.800 -0.033 0.000 2.195 271 G HA2 -0.213 3.766 3.960 0.032 0.000 0.224 271 G HA3 -0.213 3.766 3.960 0.032 0.000 0.224 271 G C 0.031 174.890 174.900 -0.069 0.000 0.990 271 G CA 0.040 45.105 45.100 -0.059 0.000 0.639 271 G HN 0.336 nan 8.290 nan 0.000 0.514 272 D N 1.674 122.061 120.400 -0.022 0.000 2.688 272 D HA 0.233 4.892 4.640 0.032 0.000 0.228 272 D C 1.970 178.224 176.300 -0.076 0.000 1.116 272 D CA 0.365 54.345 54.000 -0.034 0.000 1.023 272 D CB -0.153 40.646 40.800 -0.002 0.000 1.100 272 D HN 0.701 nan 8.370 nan 0.000 0.487 273 K N -0.016 120.260 120.400 -0.207 0.000 2.063 273 K HA -0.175 4.164 4.320 0.032 0.000 0.208 273 K C 1.724 178.182 176.600 -0.237 0.000 1.048 273 K CA 0.959 57.064 56.287 -0.303 0.000 0.928 273 K CB -0.396 31.775 32.500 -0.548 0.000 0.713 273 K HN 0.303 nan 8.250 nan 0.000 0.442 274 W N 1.586 122.891 121.300 0.008 0.000 2.381 274 W HA 0.002 4.682 4.660 0.032 0.000 0.301 274 W C 2.764 179.287 176.519 0.006 0.000 1.205 274 W CA 0.605 57.955 57.345 0.007 0.000 1.285 274 W CB -0.080 29.375 29.460 -0.009 0.000 1.133 274 W HN 0.101 nan 8.180 nan 0.000 0.521 275 R N 0.907 121.506 120.500 0.166 0.000 2.081 275 R HA -0.152 4.207 4.340 0.032 0.000 0.235 275 R C 2.266 178.671 176.300 0.176 0.000 1.131 275 R CA 1.774 57.911 56.100 0.062 0.000 0.960 275 R CB -0.615 29.541 30.300 -0.241 0.000 0.856 275 R HN 0.119 nan 8.270 nan 0.000 0.436 276 A N 1.054 123.950 122.820 0.126 0.000 1.972 276 A HA -0.160 4.180 4.320 0.032 0.000 0.219 276 A C 2.020 179.736 177.584 0.221 0.000 1.169 276 A CA 1.176 53.328 52.037 0.191 0.000 0.635 276 A CB -0.525 18.543 19.000 0.114 0.000 0.810 276 A HN 0.399 nan 8.150 nan 0.000 0.446 277 L N 0.068 121.410 121.223 0.198 0.000 2.046 277 L HA -0.003 4.357 4.340 0.032 0.000 0.208 277 L C 2.397 179.377 176.870 0.182 0.000 1.077 277 L CA 2.211 57.183 54.840 0.219 0.000 0.747 277 L CB -1.070 41.172 42.059 0.305 0.000 0.896 277 L HN 0.298 nan 8.230 nan 0.000 0.432 278 G N -1.486 107.421 108.800 0.177 0.000 2.459 278 G HA2 -0.345 3.634 3.960 0.032 0.000 0.217 278 G HA3 -0.345 3.634 3.960 0.032 0.000 0.217 278 G C 1.418 176.332 174.900 0.023 0.000 1.183 278 G CA 1.194 46.336 45.100 0.069 0.000 0.776 278 G HN 0.459 nan 8.290 nan 0.000 0.552 279 Y N 1.337 121.661 120.300 0.041 0.000 2.145 279 Y HA 0.002 4.572 4.550 0.032 0.000 0.286 279 Y C 3.204 179.119 175.900 0.025 0.000 1.145 279 Y CA 0.999 59.125 58.100 0.043 0.000 1.148 279 Y CB -0.550 37.969 38.460 0.098 0.000 0.981 279 Y HN 0.271 nan 8.280 nan 0.000 0.507 280 A N 0.286 123.226 122.820 0.199 0.000 1.873 280 A HA -0.267 4.073 4.320 0.032 0.000 0.218 280 A C 2.198 179.779 177.584 -0.004 0.000 1.193 280 A CA 2.196 54.299 52.037 0.111 0.000 0.629 280 A CB -0.619 18.471 19.000 0.150 0.000 0.826 280 A HN 0.432 nan 8.150 nan 0.000 0.447 281 K N -0.520 119.856 120.400 -0.039 0.000 2.097 281 K HA -0.041 4.298 4.320 0.032 0.000 0.206 281 K C 2.326 178.872 176.600 -0.090 0.000 1.049 281 K CA 1.006 57.234 56.287 -0.098 0.000 0.933 281 K CB -0.323 32.136 32.500 -0.068 0.000 0.717 281 K HN 0.464 nan 8.250 nan 0.000 0.442 282 A N 1.647 124.417 122.820 -0.084 0.000 1.877 282 A HA -0.168 4.171 4.320 0.032 0.000 0.216 282 A C 2.123 179.651 177.584 -0.094 0.000 1.186 282 A CA 1.357 53.324 52.037 -0.117 0.000 0.620 282 A CB -0.622 18.275 19.000 -0.171 0.000 0.822 282 A HN 0.170 nan 8.150 nan 0.000 0.443 283 I N 0.076 120.618 120.570 -0.045 0.000 2.163 283 I HA -0.291 3.898 4.170 0.032 0.000 0.243 283 I C 2.171 178.261 176.117 -0.044 0.000 1.085 283 I CA 1.297 62.580 61.300 -0.029 0.000 1.347 283 I CB -0.564 37.450 38.000 0.024 0.000 1.044 283 I HN 0.321 nan 8.210 nan 0.000 0.408 284 N N 1.159 119.827 118.700 -0.054 0.000 2.104 284 N HA -0.177 4.583 4.740 0.032 0.000 0.190 284 N C 1.865 177.319 175.510 -0.093 0.000 1.024 284 N CA 1.721 54.729 53.050 -0.070 0.000 0.853 284 N CB -0.391 38.032 38.487 -0.107 0.000 1.008 284 N HN 0.404 nan 8.380 nan 0.000 0.424 285 A N 1.725 124.483 122.820 -0.103 0.000 1.828 285 A HA -0.083 4.257 4.320 0.032 0.000 0.215 285 A C 2.417 179.965 177.584 -0.060 0.000 1.203 285 A CA 1.097 53.080 52.037 -0.089 0.000 0.614 285 A CB -1.057 17.878 19.000 -0.108 0.000 0.844 285 A HN 0.227 nan 8.150 nan 0.000 0.445 286 L N -0.641 120.508 121.223 -0.123 0.000 2.103 286 L HA -0.323 4.036 4.340 0.032 0.000 0.215 286 L C 2.652 179.504 176.870 -0.030 0.000 1.080 286 L CA 2.134 56.880 54.840 -0.156 0.000 0.764 286 L CB -0.560 41.401 42.059 -0.164 0.000 0.890 286 L HN 0.437 nan 8.230 nan 0.000 0.435 287 K N -0.095 120.294 120.400 -0.018 0.000 1.991 287 K HA -0.091 4.249 4.320 0.032 0.000 0.207 287 K C 1.927 178.547 176.600 0.033 0.000 1.045 287 K CA 1.612 57.902 56.287 0.005 0.000 0.937 287 K CB -0.244 32.249 32.500 -0.012 0.000 0.720 287 K HN 0.331 nan 8.250 nan 0.000 0.438 288 S N 0.816 116.522 115.700 0.010 0.000 2.881 288 S HA -0.002 4.487 4.470 0.032 0.000 0.228 288 S C 0.454 175.103 174.600 0.082 0.000 0.965 288 S CA -0.328 57.873 58.200 0.001 0.000 0.998 288 S CB -0.686 62.453 63.200 -0.101 0.000 0.795 288 S HN 0.096 nan 8.310 nan 0.000 0.518 289 F N 3.080 123.002 119.950 -0.046 0.000 2.239 289 F HA 0.358 4.905 4.527 0.032 0.000 0.288 289 F C 1.788 177.630 175.800 0.070 0.000 1.225 289 F CA -0.026 57.933 58.000 -0.068 0.000 1.162 289 F CB 0.649 39.576 39.000 -0.121 0.000 1.484 289 F HN 0.315 nan 8.300 nan 0.000 0.512 290 H N -1.331 117.512 119.070 -0.379 0.000 2.800 290 H HA 0.435 5.010 4.556 0.032 0.000 0.257 290 H C -0.358 174.843 175.328 -0.213 0.000 0.967 290 H CA 0.533 56.462 56.048 -0.198 0.000 1.192 290 H CB -0.445 29.092 29.762 -0.375 0.000 1.441 290 H HN 0.334 nan 8.280 nan 0.000 0.461 291 K N 1.245 121.621 120.400 -0.039 0.000 2.513 291 K HA 0.477 4.816 4.320 0.032 0.000 0.251 291 K C -3.246 173.488 176.600 0.223 0.000 0.939 291 K CA -2.181 54.114 56.287 0.013 0.000 0.793 291 K CB 0.788 33.416 32.500 0.213 0.000 1.241 291 K HN 0.038 nan 8.250 nan 0.000 0.431 292 P HA -0.022 nan 4.420 nan 0.000 0.257 292 P C -0.020 177.365 177.300 0.142 0.000 1.162 292 P CA -0.242 62.976 63.100 0.197 0.000 0.762 292 P CB 0.270 32.071 31.700 0.167 0.000 0.753 293 V N 3.854 123.793 119.914 0.042 0.000 2.872 293 V HA 0.085 4.225 4.120 0.032 0.000 0.307 293 V C 1.554 177.672 176.094 0.039 0.000 1.072 293 V CA 1.444 63.715 62.300 -0.048 0.000 1.148 293 V CB 0.625 32.301 31.823 -0.244 0.000 0.954 293 V HN 0.792 nan 8.190 nan 0.000 0.490 294 T N -1.403 113.173 114.554 0.038 0.000 3.092 294 T HA 0.211 4.580 4.350 0.032 0.000 0.273 294 T C 0.383 175.114 174.700 0.052 0.000 0.898 294 T CA 0.408 62.542 62.100 0.058 0.000 0.868 294 T CB 0.376 69.280 68.868 0.059 0.000 1.228 294 T HN 0.602 nan 8.240 nan 0.000 0.555 295 S N -0.382 115.342 115.700 0.040 0.000 2.542 295 S HA 0.571 5.060 4.470 0.032 0.000 0.293 295 S C 0.231 174.872 174.600 0.069 0.000 1.089 295 S CA -0.725 57.514 58.200 0.063 0.000 0.961 295 S CB 1.531 64.766 63.200 0.059 0.000 1.062 295 S HN 0.250 nan 8.310 nan 0.000 0.483 296 Y N 3.652 123.940 120.300 -0.020 0.000 2.036 296 Y HA -0.124 4.445 4.550 0.032 0.000 0.273 296 Y C 2.833 178.714 175.900 -0.033 0.000 1.135 296 Y CA 3.341 61.423 58.100 -0.030 0.000 1.106 296 Y CB -1.131 37.317 38.460 -0.021 0.000 0.976 296 Y HN 0.805 nan 8.280 nan 0.000 0.483 297 Q N 0.829 120.614 119.800 -0.024 0.000 2.197 297 Q HA -0.283 4.076 4.340 0.032 0.000 0.207 297 Q C 2.176 178.099 176.000 -0.129 0.000 0.984 297 Q CA 2.106 57.832 55.803 -0.128 0.000 0.869 297 Q CB -1.171 27.581 28.738 0.022 0.000 0.906 297 Q HN 0.818 nan 8.270 nan 0.000 0.426 298 E N -0.746 119.413 120.200 -0.069 0.000 2.106 298 E HA -0.031 4.338 4.350 0.032 0.000 0.192 298 E C 2.209 178.734 176.600 -0.125 0.000 0.984 298 E CA 0.964 57.334 56.400 -0.050 0.000 0.806 298 E CB -0.240 29.457 29.700 -0.006 0.000 0.750 298 E HN 0.664 nan 8.360 nan 0.000 0.458 299 A N 0.669 123.374 122.820 -0.191 0.000 1.841 299 A HA -0.171 4.168 4.320 0.032 0.000 0.214 299 A C 2.533 179.963 177.584 -0.257 0.000 1.195 299 A CA 1.292 53.179 52.037 -0.251 0.000 0.611 299 A CB -1.048 17.813 19.000 -0.233 0.000 0.835 299 A HN 0.545 nan 8.150 nan 0.000 0.443 300 C N 0.517 119.616 119.300 -0.335 0.000 2.385 300 C HA -0.199 4.281 4.460 0.032 0.000 0.275 300 C C 3.401 178.282 174.990 -0.182 0.000 1.199 300 C CA 1.688 60.525 59.018 -0.301 0.000 1.782 300 C CB -1.614 25.885 27.740 -0.402 0.000 2.068 300 C HN 0.806 nan 8.230 nan 0.000 0.471 301 S N 1.264 116.879 115.700 -0.141 0.000 2.365 301 S HA -0.144 4.345 4.470 0.032 0.000 0.225 301 S C 0.665 175.231 174.600 -0.056 0.000 1.039 301 S CA 1.020 59.176 58.200 -0.073 0.000 1.033 301 S CB -1.076 62.106 63.200 -0.030 0.000 0.887 301 S HN 0.656 nan 8.310 nan 0.000 0.447 302 I N 3.702 124.230 120.570 -0.070 0.000 2.906 302 I HA 0.062 4.251 4.170 0.032 0.000 0.301 302 I C -2.418 173.657 176.117 -0.071 0.000 1.221 302 I CA -1.286 59.983 61.300 -0.053 0.000 1.435 302 I CB -0.142 37.771 38.000 -0.144 0.000 1.345 302 I HN 0.127 nan 8.210 nan 0.000 0.558 303 P HA 0.120 nan 4.420 nan 0.000 0.271 303 P C 0.679 177.935 177.300 -0.073 0.000 1.226 303 P CA 0.419 63.488 63.100 -0.053 0.000 0.765 303 P CB 0.860 32.539 31.700 -0.035 0.000 0.835 304 G N 2.795 111.545 108.800 -0.083 0.000 2.184 304 G HA2 -0.164 3.815 3.960 0.032 0.000 0.206 304 G HA3 -0.164 3.815 3.960 0.032 0.000 0.206 304 G C -0.079 174.745 174.900 -0.126 0.000 0.995 304 G CA -0.505 44.538 45.100 -0.096 0.000 0.651 304 G HN 0.478 nan 8.290 nan 0.000 0.511 305 I N 1.150 121.639 120.570 -0.135 0.000 2.478 305 I HA 0.612 4.801 4.170 0.032 0.000 0.287 305 I C 0.780 176.804 176.117 -0.155 0.000 1.042 305 I CA -0.398 60.804 61.300 -0.162 0.000 1.067 305 I CB 1.792 39.679 38.000 -0.189 0.000 1.233 305 I HN 0.168 nan 8.210 nan 0.000 0.431 306 G N 2.934 111.645 108.800 -0.148 0.000 2.971 306 G HA2 0.524 4.503 3.960 0.032 0.000 0.235 306 G HA3 0.524 4.503 3.960 0.032 0.000 0.235 306 G C 0.782 175.609 174.900 -0.120 0.000 1.351 306 G CA 0.323 45.346 45.100 -0.127 0.000 1.039 306 G HN 0.554 nan 8.290 nan 0.000 0.563 307 K N -0.312 120.047 120.400 -0.068 0.000 1.987 307 K HA -0.167 4.172 4.320 0.032 0.000 0.216 307 K C 2.424 179.058 176.600 0.057 0.000 1.051 307 K CA 2.304 58.603 56.287 0.020 0.000 0.942 307 K CB -1.028 31.506 32.500 0.056 0.000 0.722 307 K HN 0.531 nan 8.250 nan 0.000 0.444 308 R N -0.968 119.539 120.500 0.010 0.000 2.103 308 R HA -0.048 4.311 4.340 0.032 0.000 0.242 308 R C 2.563 178.850 176.300 -0.021 0.000 1.142 308 R CA 1.859 57.962 56.100 0.006 0.000 0.960 308 R CB -0.361 29.929 30.300 -0.016 0.000 0.858 308 R HN 0.494 nan 8.270 nan 0.000 0.439 309 M N 0.074 119.620 119.600 -0.089 0.000 2.200 309 M HA 0.056 4.555 4.480 0.032 0.000 0.265 309 M C 2.053 178.308 176.300 -0.074 0.000 1.066 309 M CA 1.537 56.755 55.300 -0.137 0.000 1.127 309 M CB -0.211 32.258 32.600 -0.220 0.000 1.379 309 M HN 0.166 nan 8.290 nan 0.000 0.420 310 A N -0.373 122.411 122.820 -0.060 0.000 1.933 310 A HA -0.195 4.144 4.320 0.032 0.000 0.218 310 A C 2.015 179.702 177.584 0.172 0.000 1.175 310 A CA 1.968 53.989 52.037 -0.027 0.000 0.628 310 A CB -0.847 17.994 19.000 -0.265 0.000 0.814 310 A HN 0.638 nan 8.150 nan 0.000 0.444 311 E N -0.126 120.207 120.200 0.221 0.000 2.085 311 E HA -0.203 4.166 4.350 0.032 0.000 0.194 311 E C 2.031 178.677 176.600 0.076 0.000 0.994 311 E CA 1.441 57.935 56.400 0.157 0.000 0.801 311 E CB -0.160 29.599 29.700 0.098 0.000 0.743 311 E HN 0.571 nan 8.360 nan 0.000 0.453 312 K N 0.396 120.827 120.400 0.052 0.000 2.148 312 K HA -0.067 4.273 4.320 0.032 0.000 0.204 312 K C 2.089 178.701 176.600 0.020 0.000 1.050 312 K CA 0.817 57.127 56.287 0.038 0.000 0.942 312 K CB -0.026 32.506 32.500 0.053 0.000 0.724 312 K HN 0.175 nan 8.250 nan 0.000 0.446 313 I N 1.006 121.579 120.570 0.006 0.000 2.676 313 I HA -0.215 3.974 4.170 0.032 0.000 0.259 313 I C 1.951 178.076 176.117 0.015 0.000 1.194 313 I CA 0.537 61.825 61.300 -0.022 0.000 1.473 313 I CB -0.131 37.830 38.000 -0.065 0.000 1.096 313 I HN 0.104 nan 8.210 nan 0.000 0.443 314 I N 0.713 121.314 120.570 0.053 0.000 2.235 314 I HA -0.229 3.961 4.170 0.032 0.000 0.241 314 I C 2.530 178.673 176.117 0.043 0.000 1.085 314 I CA 1.405 62.742 61.300 0.061 0.000 1.378 314 I CB -1.159 36.883 38.000 0.070 0.000 1.076 314 I HN 0.324 nan 8.210 nan 0.000 0.415 315 E N 1.214 121.435 120.200 0.035 0.000 2.171 315 E HA -0.234 4.135 4.350 0.032 0.000 0.197 315 E C 2.301 178.930 176.600 0.048 0.000 0.997 315 E CA 1.288 57.709 56.400 0.036 0.000 0.810 315 E CB -0.002 29.715 29.700 0.029 0.000 0.738 315 E HN 0.463 nan 8.360 nan 0.000 0.467 316 I N 0.079 120.674 120.570 0.041 0.000 2.286 316 I HA -0.231 3.959 4.170 0.032 0.000 0.245 316 I C 1.873 178.046 176.117 0.093 0.000 1.104 316 I CA 0.486 61.818 61.300 0.053 0.000 1.397 316 I CB -0.006 38.002 38.000 0.013 0.000 1.072 316 I HN 0.175 nan 8.210 nan 0.000 0.417 317 L N 0.057 121.334 121.223 0.091 0.000 2.341 317 L HA -0.042 4.317 4.340 0.032 0.000 0.214 317 L C 2.188 179.105 176.870 0.079 0.000 1.115 317 L CA 1.446 56.355 54.840 0.115 0.000 0.820 317 L CB -0.534 41.594 42.059 0.114 0.000 0.944 317 L HN 0.189 nan 8.230 nan 0.000 0.452 318 E N -1.479 118.759 120.200 0.063 0.000 2.216 318 E HA 0.007 4.376 4.350 0.032 0.000 0.192 318 E C 1.754 178.385 176.600 0.051 0.000 0.973 318 E CA 1.044 57.472 56.400 0.048 0.000 0.851 318 E CB 0.184 29.904 29.700 0.034 0.000 0.804 318 E HN 0.464 nan 8.360 nan 0.000 0.477 319 S N -1.131 114.610 115.700 0.068 0.000 2.578 319 S HA 0.260 4.749 4.470 0.032 0.000 0.228 319 S C 1.557 176.220 174.600 0.106 0.000 1.022 319 S CA 0.304 58.552 58.200 0.080 0.000 0.967 319 S CB 0.924 64.182 63.200 0.096 0.000 0.914 319 S HN 0.276 nan 8.310 nan 0.000 0.515 320 G N 0.979 109.845 108.800 0.110 0.000 2.187 320 G HA2 -0.273 3.706 3.960 0.032 0.000 0.261 320 G HA3 -0.273 3.706 3.960 0.032 0.000 0.261 320 G C -0.081 174.927 174.900 0.179 0.000 1.000 320 G CA 0.916 46.091 45.100 0.126 0.000 0.718 320 G HN 0.947 nan 8.290 nan 0.000 0.519 321 H N -1.823 117.271 119.070 0.041 0.000 2.985 321 H HA 0.706 5.282 4.556 0.032 0.000 0.360 321 H C -1.181 174.169 175.328 0.037 0.000 1.221 321 H CA -1.105 54.964 56.048 0.035 0.000 1.121 321 H CB 1.619 31.398 29.762 0.030 0.000 1.854 321 H HN 0.401 nan 8.280 nan 0.000 0.551 322 L N 3.603 124.451 121.223 -0.624 0.000 2.417 322 L HA 0.438 4.797 4.340 0.032 0.000 0.259 322 L C 1.344 177.957 176.870 -0.428 0.000 1.023 322 L CA 0.211 54.840 54.840 -0.351 0.000 0.901 322 L CB 0.207 42.145 42.059 -0.202 0.000 1.227 322 L HN 0.897 nan 8.230 nan 0.000 0.454 323 R N 2.833 123.239 120.500 -0.156 0.000 2.174 323 R HA -0.246 4.114 4.340 0.032 0.000 0.253 323 R C 1.804 178.152 176.300 0.079 0.000 1.165 323 R CA 2.265 58.390 56.100 0.041 0.000 0.984 323 R CB -1.122 29.245 30.300 0.111 0.000 0.873 323 R HN 0.694 nan 8.270 nan 0.000 0.456 324 K N 0.613 121.021 120.400 0.014 0.000 2.063 324 K HA 0.015 4.354 4.320 0.032 0.000 0.208 324 K C 2.053 178.667 176.600 0.024 0.000 1.048 324 K CA 1.648 57.957 56.287 0.037 0.000 0.928 324 K CB -0.383 32.126 32.500 0.015 0.000 0.713 324 K HN 0.505 nan 8.250 nan 0.000 0.442 325 L N 0.705 121.891 121.223 -0.062 0.000 2.261 325 L HA -0.184 4.176 4.340 0.032 0.000 0.216 325 L C 1.257 178.109 176.870 -0.030 0.000 1.114 325 L CA 1.129 55.921 54.840 -0.080 0.000 0.777 325 L CB -0.466 41.516 42.059 -0.127 0.000 0.910 325 L HN 0.243 nan 8.230 nan 0.000 0.440 326 D N -1.100 119.314 120.400 0.025 0.000 2.363 326 D HA -0.079 4.581 4.640 0.032 0.000 0.220 326 D C 0.756 176.909 176.300 -0.246 0.000 0.994 326 D CA 0.934 54.904 54.000 -0.049 0.000 0.890 326 D CB 0.083 40.879 40.800 -0.007 0.000 0.906 326 D HN 0.487 nan 8.370 nan 0.000 0.530 327 H N -0.510 118.543 119.070 -0.027 0.000 2.510 327 H HA 0.333 4.908 4.556 0.032 0.000 0.266 327 H C 0.170 175.462 175.328 -0.061 0.000 1.146 327 H CA -0.326 55.704 56.048 -0.031 0.000 0.993 327 H CB 0.374 30.125 29.762 -0.017 0.000 1.727 327 H HN -0.017 nan 8.280 nan 0.000 0.590 328 I N 1.016 121.574 120.570 -0.021 0.000 2.496 328 I HA -0.009 4.180 4.170 0.032 0.000 0.285 328 I C 0.807 176.882 176.117 -0.069 0.000 1.080 328 I CA -0.248 61.003 61.300 -0.081 0.000 1.404 328 I CB 0.919 38.847 38.000 -0.121 0.000 1.403 328 I HN 0.211 nan 8.210 nan 0.000 0.539 329 S N 4.591 120.245 115.700 -0.077 0.000 2.558 329 S HA -0.058 4.431 4.470 0.032 0.000 0.291 329 S C 1.337 175.888 174.600 -0.082 0.000 1.306 329 S CA -0.334 57.822 58.200 -0.072 0.000 1.056 329 S CB 0.403 63.545 63.200 -0.096 0.000 0.836 329 S HN 0.727 nan 8.310 nan 0.000 0.504 330 E N 2.383 122.552 120.200 -0.050 0.000 2.515 330 E HA -0.060 4.310 4.350 0.032 0.000 0.201 330 E C 1.389 177.968 176.600 -0.034 0.000 1.071 330 E CA 0.906 57.290 56.400 -0.027 0.000 0.880 330 E CB -0.197 29.510 29.700 0.013 0.000 0.828 330 E HN 0.633 nan 8.360 nan 0.000 0.540 331 S N 0.067 115.679 115.700 -0.146 0.000 2.501 331 S HA 0.015 4.505 4.470 0.032 0.000 0.220 331 S C 1.948 176.368 174.600 -0.300 0.000 0.997 331 S CA 0.161 58.136 58.200 -0.375 0.000 0.919 331 S CB -0.035 62.588 63.200 -0.961 0.000 0.778 331 S HN 0.138 nan 8.310 nan 0.000 0.523 332 V N 3.429 123.223 119.914 -0.201 0.000 2.252 332 V HA -0.096 4.043 4.120 0.032 0.000 0.249 332 V C -0.385 175.639 176.094 -0.117 0.000 1.056 332 V CA 2.147 64.353 62.300 -0.157 0.000 1.022 332 V CB -1.706 30.034 31.823 -0.138 0.000 0.641 332 V HN 0.380 nan 8.190 nan 0.000 0.445 333 P HA -0.107 nan 4.420 nan 0.000 0.216 333 P C 1.849 179.090 177.300 -0.099 0.000 1.150 333 P CA 1.273 64.333 63.100 -0.066 0.000 0.837 333 P CB -0.055 31.618 31.700 -0.045 0.000 0.786 334 V N -0.754 119.076 119.914 -0.140 0.000 2.379 334 V HA -0.178 3.961 4.120 0.032 0.000 0.245 334 V C 2.397 178.240 176.094 -0.417 0.000 1.044 334 V CA 1.442 63.556 62.300 -0.311 0.000 1.036 334 V CB -1.182 30.554 31.823 -0.144 0.000 0.664 334 V HN 0.070 nan 8.190 nan 0.000 0.453 335 L N -0.005 121.095 121.223 -0.205 0.000 2.131 335 L HA -0.209 4.150 4.340 0.032 0.000 0.210 335 L C 2.573 179.458 176.870 0.025 0.000 1.092 335 L CA 1.931 56.735 54.840 -0.060 0.000 0.759 335 L CB -0.471 41.536 42.059 -0.086 0.000 0.903 335 L HN 0.458 nan 8.230 nan 0.000 0.435 336 E N 0.483 120.675 120.200 -0.013 0.000 2.072 336 E HA -0.253 4.117 4.350 0.032 0.000 0.190 336 E C 2.232 178.911 176.600 0.132 0.000 0.982 336 E CA 0.869 57.298 56.400 0.048 0.000 0.803 336 E CB 0.012 29.723 29.700 0.018 0.000 0.755 336 E HN 0.287 nan 8.360 nan 0.000 0.453 337 L N 0.455 121.731 121.223 0.088 0.000 2.012 337 L HA -0.172 4.187 4.340 0.032 0.000 0.210 337 L C 2.055 179.187 176.870 0.437 0.000 1.073 337 L CA 1.827 56.790 54.840 0.205 0.000 0.748 337 L CB -0.630 41.440 42.059 0.019 0.000 0.891 337 L HN 0.247 nan 8.230 nan 0.000 0.431 338 F N -0.413 119.687 119.950 0.252 0.000 2.113 338 F HA -0.212 4.335 4.527 0.033 0.000 0.297 338 F C 2.570 178.581 175.800 0.351 0.000 1.103 338 F CA 0.755 58.967 58.000 0.354 0.000 1.248 338 F CB -0.584 38.694 39.000 0.464 0.000 0.999 338 F HN 0.326 nan 8.300 nan 0.000 0.475 339 S N -0.507 115.446 115.700 0.421 0.000 2.603 339 S HA -0.078 4.412 4.470 0.032 0.000 0.229 339 S C 1.123 175.851 174.600 0.214 0.000 0.972 339 S CA 0.451 58.797 58.200 0.243 0.000 0.935 339 S CB -0.479 62.797 63.200 0.125 0.000 0.769 339 S HN 0.267 nan 8.310 nan 0.000 0.536 340 N N 1.220 120.102 118.700 0.304 0.000 2.461 340 N HA 0.280 5.040 4.740 0.032 0.000 0.188 340 N C -0.100 175.575 175.510 0.276 0.000 1.134 340 N CA 0.137 53.321 53.050 0.223 0.000 0.878 340 N CB -0.103 38.490 38.487 0.176 0.000 0.972 340 N HN 0.535 nan 8.380 nan 0.000 0.456 341 I N 0.644 121.478 120.570 0.441 0.000 2.396 341 I HA 0.024 4.213 4.170 0.032 0.000 0.289 341 I C 0.275 176.614 176.117 0.369 0.000 1.056 341 I CA -0.697 60.889 61.300 0.477 0.000 1.365 341 I CB 0.493 38.788 38.000 0.491 0.000 1.407 341 I HN 0.069 nan 8.210 nan 0.000 0.509 342 W N 7.034 128.486 121.300 0.254 0.000 2.322 342 W HA 0.318 4.992 4.660 0.024 0.000 0.328 342 W C 1.237 177.849 176.519 0.156 0.000 1.395 342 W CA 1.488 58.945 57.345 0.187 0.000 1.267 342 W CB 0.543 30.141 29.460 0.229 0.000 1.259 342 W HN 0.788 nan 8.180 nan 0.000 0.560 343 G N 2.970 111.611 108.800 -0.265 0.000 2.213 343 G HA2 -0.081 3.898 3.960 0.032 0.000 0.226 343 G HA3 -0.081 3.898 3.960 0.032 0.000 0.226 343 G C -0.247 174.599 174.900 -0.089 0.000 0.992 343 G CA -0.205 44.818 45.100 -0.129 0.000 0.632 343 G HN 1.267 nan 8.290 nan 0.000 0.511 344 A N 0.204 122.995 122.820 -0.049 0.000 2.318 344 A HA 0.911 5.250 4.320 0.032 0.000 0.317 344 A C 0.622 178.144 177.584 -0.103 0.000 1.159 344 A CA 0.796 52.779 52.037 -0.090 0.000 0.799 344 A CB 1.339 20.348 19.000 0.014 0.000 1.194 344 A HN 1.634 nan 8.150 nan 0.000 0.479 345 G N -0.269 108.441 108.800 -0.150 0.000 2.971 345 G HA2 0.424 4.403 3.960 0.032 0.000 0.235 345 G HA3 0.424 4.403 3.960 0.032 0.000 0.235 345 G C 0.944 175.790 174.900 -0.090 0.000 1.351 345 G CA 0.656 45.685 45.100 -0.118 0.000 1.039 345 G HN 0.672 nan 8.290 nan 0.000 0.563 346 T N -0.382 114.125 114.554 -0.078 0.000 2.720 346 T HA -0.113 4.256 4.350 0.032 0.000 0.268 346 T C 2.335 176.994 174.700 -0.069 0.000 1.037 346 T CA 1.946 64.013 62.100 -0.056 0.000 1.144 346 T CB -0.313 68.516 68.868 -0.065 0.000 0.864 346 T HN 0.264 nan 8.240 nan 0.000 0.444 347 K N 0.652 120.990 120.400 -0.103 0.000 2.026 347 K HA -0.036 4.303 4.320 0.032 0.000 0.208 347 K C 2.478 178.976 176.600 -0.169 0.000 1.048 347 K CA 1.711 57.931 56.287 -0.112 0.000 0.929 347 K CB -1.204 31.228 32.500 -0.112 0.000 0.713 347 K HN 0.403 nan 8.250 nan 0.000 0.439 348 T N 1.473 115.863 114.554 -0.273 0.000 2.777 348 T HA -0.075 4.294 4.350 0.032 0.000 0.266 348 T C 2.008 176.394 174.700 -0.523 0.000 1.040 348 T CA 1.394 63.161 62.100 -0.555 0.000 1.141 348 T CB -0.228 68.185 68.868 -0.757 0.000 0.868 348 T HN 0.325 nan 8.240 nan 0.000 0.444 349 A N 1.576 124.303 122.820 -0.155 0.000 1.877 349 A HA -0.192 4.147 4.320 0.032 0.000 0.216 349 A C 2.297 180.086 177.584 0.341 0.000 1.186 349 A CA 1.613 53.823 52.037 0.287 0.000 0.620 349 A CB -0.697 18.487 19.000 0.308 0.000 0.822 349 A HN 0.548 nan 8.150 nan 0.000 0.443 350 Q N -1.322 118.559 119.800 0.134 0.000 2.084 350 Q HA -0.179 4.181 4.340 0.032 0.000 0.202 350 Q C 2.221 178.320 176.000 0.165 0.000 0.978 350 Q CA 1.655 57.539 55.803 0.136 0.000 0.844 350 Q CB -0.292 28.465 28.738 0.033 0.000 0.898 350 Q HN 0.808 nan 8.270 nan 0.000 0.426 351 M N -0.284 119.344 119.600 0.046 0.000 2.086 351 M HA -0.196 4.303 4.480 0.032 0.000 0.261 351 M C 1.385 177.771 176.300 0.144 0.000 1.067 351 M CA 1.589 56.903 55.300 0.022 0.000 1.116 351 M CB -0.099 32.436 32.600 -0.107 0.000 1.348 351 M HN 0.291 nan 8.290 nan 0.000 0.407 352 W N -0.188 121.182 121.300 0.116 0.000 2.342 352 W HA -0.235 4.443 4.660 0.030 0.000 0.297 352 W C 2.329 178.928 176.519 0.135 0.000 1.213 352 W CA 1.194 58.613 57.345 0.123 0.000 1.251 352 W CB -1.576 27.930 29.460 0.076 0.000 1.136 352 W HN 0.406 nan 8.180 nan 0.000 0.526 353 Y N 1.423 121.992 120.300 0.449 0.000 2.242 353 Y HA -0.288 4.281 4.550 0.031 0.000 0.291 353 Y C 2.718 178.673 175.900 0.092 0.000 1.137 353 Y CA 2.523 60.808 58.100 0.308 0.000 1.181 353 Y CB -0.599 38.002 38.460 0.235 0.000 0.989 353 Y HN -0.064 nan 8.280 nan 0.000 0.527 354 Q N 0.549 120.474 119.800 0.208 0.000 2.224 354 Q HA -0.174 4.186 4.340 0.032 0.000 0.203 354 Q C 1.650 177.592 176.000 -0.097 0.000 0.970 354 Q CA 1.729 57.578 55.803 0.075 0.000 0.865 354 Q CB -0.268 28.516 28.738 0.076 0.000 0.922 354 Q HN 0.596 nan 8.270 nan 0.000 0.445 355 Q N -1.383 118.286 119.800 -0.218 0.000 2.482 355 Q HA 0.149 4.508 4.340 0.032 0.000 0.209 355 Q C 0.628 176.238 176.000 -0.649 0.000 0.961 355 Q CA 0.519 56.042 55.803 -0.467 0.000 0.945 355 Q CB 0.310 28.636 28.738 -0.686 0.000 1.012 355 Q HN 0.593 nan 8.270 nan 0.000 0.515 356 G N 0.401 108.922 108.800 -0.465 0.000 2.195 356 G HA2 -0.253 3.726 3.960 0.032 0.000 0.224 356 G HA3 -0.253 3.726 3.960 0.032 0.000 0.224 356 G C 0.027 174.841 174.900 -0.144 0.000 0.990 356 G CA -0.539 44.369 45.100 -0.320 0.000 0.639 356 G HN 0.349 nan 8.290 nan 0.000 0.514 357 F N 0.714 120.655 119.950 -0.016 0.000 2.518 357 F HA 0.525 5.071 4.527 0.031 0.000 0.359 357 F C 1.757 177.674 175.800 0.195 0.000 1.118 357 F CA -0.570 57.463 58.000 0.054 0.000 1.287 357 F CB 0.629 39.604 39.000 -0.042 0.000 1.132 357 F HN -0.115 nan 8.300 nan 0.000 0.587 358 R N 0.463 121.193 120.500 0.384 0.000 2.568 358 R HA 0.116 4.475 4.340 0.032 0.000 0.254 358 R C -0.249 176.155 176.300 0.175 0.000 0.925 358 R CA 0.245 56.456 56.100 0.185 0.000 1.025 358 R CB 0.699 31.018 30.300 0.032 0.000 1.428 358 R HN 0.661 nan 8.270 nan 0.000 0.573 359 S N -1.072 114.781 115.700 0.255 0.000 2.661 359 S HA 0.428 4.917 4.470 0.032 0.000 0.285 359 S C 0.922 175.589 174.600 0.112 0.000 1.138 359 S CA -0.808 57.480 58.200 0.146 0.000 0.855 359 S CB 1.543 64.756 63.200 0.022 0.000 1.136 359 S HN -0.015 nan 8.310 nan 0.000 0.484 360 L N 0.430 121.646 121.223 -0.012 0.000 2.275 360 L HA 0.007 4.366 4.340 0.032 0.000 0.215 360 L C 2.676 179.403 176.870 -0.238 0.000 1.119 360 L CA 1.428 56.160 54.840 -0.181 0.000 0.790 360 L CB -0.525 41.359 42.059 -0.291 0.000 0.919 360 L HN 0.843 nan 8.230 nan 0.000 0.443 361 E N 0.806 120.903 120.200 -0.172 0.000 2.072 361 E HA -0.213 4.156 4.350 0.032 0.000 0.191 361 E C 1.629 178.079 176.600 -0.250 0.000 0.985 361 E CA 1.484 57.777 56.400 -0.180 0.000 0.801 361 E CB -0.027 29.601 29.700 -0.119 0.000 0.750 361 E HN 0.320 nan 8.360 nan 0.000 0.452 362 D N 0.123 120.371 120.400 -0.253 0.000 2.097 362 D HA -0.142 4.517 4.640 0.032 0.000 0.195 362 D C 1.918 177.752 176.300 -0.777 0.000 0.989 362 D CA 0.988 54.746 54.000 -0.403 0.000 0.827 362 D CB -0.165 40.506 40.800 -0.215 0.000 0.966 362 D HN 0.228 nan 8.370 nan 0.000 0.456 363 I N 0.864 120.969 120.570 -0.775 0.000 2.127 363 I HA -0.219 3.970 4.170 0.032 0.000 0.241 363 I C 2.506 178.196 176.117 -0.711 0.000 1.075 363 I CA 0.983 61.667 61.300 -1.027 0.000 1.334 363 I CB -0.995 36.378 38.000 -1.045 0.000 1.040 363 I HN 0.068 nan 8.210 nan 0.000 0.405 364 R N 1.138 121.348 120.500 -0.484 0.000 2.096 364 R HA -0.202 4.157 4.340 0.032 0.000 0.240 364 R C 2.483 178.601 176.300 -0.303 0.000 1.139 364 R CA 2.557 58.455 56.100 -0.336 0.000 0.952 364 R CB -0.083 30.067 30.300 -0.251 0.000 0.854 364 R HN 0.528 nan 8.270 nan 0.000 0.436 365 S N -1.163 114.346 115.700 -0.317 0.000 2.446 365 S HA -0.024 4.466 4.470 0.032 0.000 0.225 365 S C 1.529 175.966 174.600 -0.272 0.000 1.016 365 S CA 0.452 58.502 58.200 -0.251 0.000 0.943 365 S CB 0.321 63.401 63.200 -0.200 0.000 0.786 365 S HN 0.494 nan 8.310 nan 0.000 0.508 366 Q N 0.132 119.668 119.800 -0.439 0.000 2.254 366 Q HA 0.506 4.866 4.340 0.032 0.000 0.259 366 Q C 0.498 176.243 176.000 -0.425 0.000 0.815 366 Q CA 0.198 55.767 55.803 -0.391 0.000 0.961 366 Q CB 0.780 29.308 28.738 -0.351 0.000 1.140 366 Q HN 0.568 nan 8.270 nan 0.000 0.502 367 A N 1.251 123.627 122.820 -0.740 0.000 2.386 367 A HA 0.364 4.703 4.320 0.032 0.000 0.248 367 A C 0.030 177.552 177.584 -0.104 0.000 1.082 367 A CA -0.134 51.621 52.037 -0.470 0.000 0.789 367 A CB 0.820 19.162 19.000 -1.097 0.000 1.025 367 A HN 0.088 nan 8.150 nan 0.000 0.490 368 S N 0.763 116.576 115.700 0.188 0.000 2.489 368 S HA 0.568 5.057 4.470 0.032 0.000 0.277 368 S C -0.574 174.193 174.600 0.278 0.000 1.230 368 S CA -0.409 57.904 58.200 0.189 0.000 1.053 368 S CB -0.509 62.817 63.200 0.210 0.000 0.955 368 S HN 0.493 nan 8.310 nan 0.000 0.488 369 L N 4.385 125.706 121.223 0.164 0.000 2.386 369 L HA 0.471 4.830 4.340 0.032 0.000 0.271 369 L C 0.699 177.654 176.870 0.141 0.000 0.993 369 L CA -0.913 54.048 54.840 0.201 0.000 0.819 369 L CB 2.400 44.522 42.059 0.105 0.000 1.294 369 L HN 0.758 nan 8.230 nan 0.000 0.414 370 T N -2.193 112.452 114.554 0.152 0.000 2.788 370 T HA 0.090 4.459 4.350 0.032 0.000 0.287 370 T C 1.147 175.913 174.700 0.110 0.000 1.007 370 T CA -0.334 61.833 62.100 0.111 0.000 1.005 370 T CB 1.064 69.993 68.868 0.103 0.000 1.012 370 T HN 0.617 nan 8.240 nan 0.000 0.530 371 T N 1.003 115.611 114.554 0.091 0.000 2.720 371 T HA -0.159 4.211 4.350 0.032 0.000 0.268 371 T C 2.137 176.904 174.700 0.112 0.000 1.037 371 T CA 1.836 63.985 62.100 0.081 0.000 1.144 371 T CB -0.359 68.547 68.868 0.065 0.000 0.864 371 T HN 0.673 nan 8.240 nan 0.000 0.444 372 Q N 0.689 120.585 119.800 0.160 0.000 2.050 372 Q HA -0.134 4.225 4.340 0.032 0.000 0.202 372 Q C 2.586 178.764 176.000 0.297 0.000 0.980 372 Q CA 1.312 57.265 55.803 0.250 0.000 0.840 372 Q CB -0.224 28.752 28.738 0.398 0.000 0.898 372 Q HN 0.593 nan 8.270 nan 0.000 0.424 373 Q N 0.158 120.117 119.800 0.264 0.000 2.124 373 Q HA -0.158 4.201 4.340 0.032 0.000 0.202 373 Q C 2.086 178.205 176.000 0.199 0.000 0.977 373 Q CA 1.335 57.305 55.803 0.277 0.000 0.850 373 Q CB -0.199 28.713 28.738 0.290 0.000 0.901 373 Q HN 0.398 nan 8.270 nan 0.000 0.429 374 A N 0.621 123.516 122.820 0.125 0.000 1.902 374 A HA -0.174 4.166 4.320 0.032 0.000 0.217 374 A C 1.997 179.586 177.584 0.009 0.000 1.181 374 A CA 1.173 53.234 52.037 0.040 0.000 0.623 374 A CB -0.536 18.473 19.000 0.015 0.000 0.818 374 A HN 0.323 nan 8.150 nan 0.000 0.443 375 I N -0.461 120.142 120.570 0.055 0.000 2.252 375 I HA -0.150 4.040 4.170 0.032 0.000 0.245 375 I C 2.693 178.862 176.117 0.086 0.000 1.102 375 I CA 1.022 62.343 61.300 0.035 0.000 1.385 375 I CB -0.578 37.481 38.000 0.099 0.000 1.064 375 I HN 0.385 nan 8.210 nan 0.000 0.414 376 G N 1.082 110.032 108.800 0.250 0.000 2.418 376 G HA2 -0.254 3.725 3.960 0.032 0.000 0.217 376 G HA3 -0.254 3.725 3.960 0.032 0.000 0.217 376 G C 1.644 176.663 174.900 0.198 0.000 1.158 376 G CA 0.575 45.901 45.100 0.375 0.000 0.771 376 G HN 0.238 nan 8.290 nan 0.000 0.545 377 L N 1.646 122.952 121.223 0.139 0.000 2.017 377 L HA 0.009 4.368 4.340 0.032 0.000 0.208 377 L C 2.873 179.708 176.870 -0.058 0.000 1.073 377 L CA 2.590 57.476 54.840 0.077 0.000 0.745 377 L CB -0.581 41.469 42.059 -0.014 0.000 0.894 377 L HN 0.455 nan 8.230 nan 0.000 0.432 378 K N -2.295 117.975 120.400 -0.216 0.000 2.362 378 K HA -0.157 4.182 4.320 0.032 0.000 0.200 378 K C 0.596 176.851 176.600 -0.576 0.000 1.046 378 K CA 1.534 57.580 56.287 -0.402 0.000 0.952 378 K CB -0.400 31.789 32.500 -0.519 0.000 0.753 378 K HN 0.459 nan 8.250 nan 0.000 0.466 379 H N -0.756 118.092 119.070 -0.369 0.000 2.512 379 H HA 0.063 4.637 4.556 0.030 0.000 0.276 379 H C 0.374 175.395 175.328 -0.511 0.000 1.126 379 H CA -0.612 55.048 56.048 -0.648 0.000 1.060 379 H CB -0.099 28.806 29.762 -1.429 0.000 1.646 379 H HN 0.226 nan 8.280 nan 0.000 0.571 380 Y N 2.015 122.193 120.300 -0.203 0.000 2.069 380 Y HA -0.356 4.212 4.550 0.031 0.000 0.278 380 Y C 2.363 178.269 175.900 0.011 0.000 1.175 380 Y CA 2.252 60.326 58.100 -0.044 0.000 1.134 380 Y CB -0.000 38.455 38.460 -0.008 0.000 0.965 380 Y HN 0.076 nan 8.280 nan 0.000 0.498 381 S N -0.116 115.653 115.700 0.115 0.000 2.368 381 S HA -0.180 4.310 4.470 0.032 0.000 0.224 381 S C 1.557 176.174 174.600 0.028 0.000 1.029 381 S CA 1.281 59.522 58.200 0.070 0.000 0.988 381 S CB -0.404 62.862 63.200 0.109 0.000 0.838 381 S HN 0.526 nan 8.310 nan 0.000 0.462 382 D N 0.908 121.320 120.400 0.020 0.000 2.104 382 D HA -0.051 4.608 4.640 0.032 0.000 0.194 382 D C 1.374 177.806 176.300 0.220 0.000 0.994 382 D CA 0.910 54.958 54.000 0.081 0.000 0.830 382 D CB -0.302 40.533 40.800 0.059 0.000 0.959 382 D HN 0.297 nan 8.370 nan 0.000 0.452 383 F N 0.344 120.300 119.950 0.010 0.000 2.546 383 F HA 0.057 4.601 4.527 0.030 0.000 0.298 383 F C 2.102 177.880 175.800 -0.036 0.000 1.120 383 F CA 0.156 58.152 58.000 -0.007 0.000 1.456 383 F CB -0.736 38.281 39.000 0.029 0.000 1.088 383 F HN 0.010 nan 8.300 nan 0.000 0.572 384 L N -1.034 120.245 121.223 0.094 0.000 2.509 384 L HA 0.046 4.405 4.340 0.032 0.000 0.222 384 L C 0.725 177.622 176.870 0.045 0.000 1.123 384 L CA 0.308 55.157 54.840 0.016 0.000 0.856 384 L CB -0.097 41.916 42.059 -0.076 0.000 0.985 384 L HN -0.177 nan 8.230 nan 0.000 0.456 385 E N 1.084 121.326 120.200 0.071 0.000 2.266 385 E HA 0.311 4.680 4.350 0.032 0.000 0.277 385 E C -0.361 176.275 176.600 0.060 0.000 1.018 385 E CA -0.234 56.203 56.400 0.062 0.000 0.840 385 E CB 1.249 30.988 29.700 0.065 0.000 1.082 385 E HN 0.109 nan 8.360 nan 0.000 0.395 386 R N 1.914 122.441 120.500 0.046 0.000 2.312 386 R HA 0.384 4.743 4.340 0.032 0.000 0.311 386 R C 0.545 176.870 176.300 0.041 0.000 1.004 386 R CA -0.460 55.663 56.100 0.039 0.000 0.902 386 R CB 1.114 31.434 30.300 0.032 0.000 1.073 386 R HN 0.497 nan 8.270 nan 0.000 0.457 387 M N 1.679 121.304 119.600 0.041 0.000 2.291 387 M HA 0.510 5.009 4.480 0.032 0.000 0.324 387 M C -2.419 173.909 176.300 0.047 0.000 1.148 387 M CA -1.996 53.330 55.300 0.043 0.000 1.104 387 M CB 1.028 33.654 32.600 0.042 0.000 1.483 387 M HN 0.152 nan 8.290 nan 0.000 0.467 388 P HA 0.147 nan 4.420 nan 0.000 0.271 388 P C -0.078 177.265 177.300 0.071 0.000 1.218 388 P CA -0.230 62.899 63.100 0.048 0.000 0.780 388 P CB 0.564 32.289 31.700 0.041 0.000 0.901 389 R N 2.808 123.355 120.500 0.078 0.000 2.133 389 R HA -0.253 4.106 4.340 0.032 0.000 0.247 389 R C 1.758 178.161 176.300 0.172 0.000 1.151 389 R CA 1.893 58.075 56.100 0.137 0.000 0.971 389 R CB -0.218 30.120 30.300 0.064 0.000 0.866 389 R HN 0.552 nan 8.270 nan 0.000 0.447 390 E N -0.010 120.251 120.200 0.101 0.000 2.268 390 E HA -0.212 4.157 4.350 0.032 0.000 0.195 390 E C 1.665 178.309 176.600 0.074 0.000 0.995 390 E CA 1.013 57.467 56.400 0.089 0.000 0.836 390 E CB 0.098 29.831 29.700 0.056 0.000 0.763 390 E HN 0.468 nan 8.360 nan 0.000 0.491 391 E N -0.265 119.975 120.200 0.066 0.000 2.112 391 E HA -0.117 4.252 4.350 0.032 0.000 0.190 391 E C 1.905 178.529 176.600 0.038 0.000 0.979 391 E CA 0.741 57.170 56.400 0.049 0.000 0.814 391 E CB -0.047 29.680 29.700 0.046 0.000 0.762 391 E HN 0.311 nan 8.360 nan 0.000 0.460 392 A N 0.353 123.202 122.820 0.048 0.000 1.933 392 A HA -0.174 4.165 4.320 0.032 0.000 0.218 392 A C 2.320 179.801 177.584 -0.170 0.000 1.175 392 A CA 1.977 53.993 52.037 -0.035 0.000 0.628 392 A CB -0.877 18.151 19.000 0.047 0.000 0.814 392 A HN 0.300 nan 8.150 nan 0.000 0.444 393 T N 0.240 114.766 114.554 -0.047 0.000 2.708 393 T HA -0.141 4.228 4.350 0.032 0.000 0.266 393 T C 1.717 176.381 174.700 -0.061 0.000 1.037 393 T CA 1.642 63.705 62.100 -0.063 0.000 1.146 393 T CB -0.313 68.622 68.868 0.111 0.000 0.865 393 T HN 0.698 nan 8.240 nan 0.000 0.435 394 E N 0.662 120.852 120.200 -0.017 0.000 2.118 394 E HA -0.071 4.299 4.350 0.032 0.000 0.195 394 E C 2.149 178.727 176.600 -0.038 0.000 0.992 394 E CA 0.900 57.287 56.400 -0.021 0.000 0.804 394 E CB -0.310 29.393 29.700 0.005 0.000 0.741 394 E HN 0.486 nan 8.360 nan 0.000 0.458 395 I N 1.133 121.703 120.570 0.000 0.000 2.286 395 I HA -0.225 3.965 4.170 0.032 0.000 0.245 395 I C 2.731 178.845 176.117 -0.005 0.000 1.104 395 I CA 0.972 62.319 61.300 0.079 0.000 1.397 395 I CB -0.199 37.889 38.000 0.147 0.000 1.072 395 I HN 0.134 nan 8.210 nan 0.000 0.417 396 E N 0.796 120.943 120.200 -0.089 0.000 2.038 396 E HA -0.278 4.091 4.350 0.032 0.000 0.195 396 E C 2.168 178.722 176.600 -0.077 0.000 1.000 396 E CA 1.331 57.666 56.400 -0.109 0.000 0.803 396 E CB 0.063 29.620 29.700 -0.237 0.000 0.750 396 E HN 0.392 nan 8.360 nan 0.000 0.448 397 Q N -0.064 119.685 119.800 -0.085 0.000 2.181 397 Q HA -0.123 4.236 4.340 0.032 0.000 0.205 397 Q C 2.227 178.158 176.000 -0.116 0.000 0.980 397 Q CA 1.778 57.535 55.803 -0.076 0.000 0.862 397 Q CB -0.708 27.993 28.738 -0.062 0.000 0.905 397 Q HN 0.335 nan 8.270 nan 0.000 0.429 398 T N 0.607 115.047 114.554 -0.190 0.000 2.821 398 T HA -0.059 4.310 4.350 0.032 0.000 0.267 398 T C 2.068 176.601 174.700 -0.279 0.000 1.046 398 T CA 1.165 63.056 62.100 -0.350 0.000 1.139 398 T CB -0.081 68.333 68.868 -0.757 0.000 0.871 398 T HN 0.049 nan 8.240 nan 0.000 0.454 399 V N 1.244 121.072 119.914 -0.144 0.000 2.346 399 V HA -0.136 4.003 4.120 0.032 0.000 0.244 399 V C 2.632 178.733 176.094 0.012 0.000 1.037 399 V CA 1.528 63.819 62.300 -0.014 0.000 1.029 399 V CB -0.656 31.218 31.823 0.084 0.000 0.663 399 V HN 0.439 nan 8.190 nan 0.000 0.454 400 Q N 0.525 120.325 119.800 -0.001 0.000 2.061 400 Q HA -0.300 4.059 4.340 0.032 0.000 0.204 400 Q C 2.372 178.371 176.000 -0.001 0.000 0.984 400 Q CA 2.360 58.172 55.803 0.014 0.000 0.846 400 Q CB -0.162 28.577 28.738 0.002 0.000 0.902 400 Q HN 0.631 nan 8.270 nan 0.000 0.421 401 K N -0.267 120.108 120.400 -0.040 0.000 2.009 401 K HA -0.181 4.158 4.320 0.032 0.000 0.210 401 K C 1.990 178.557 176.600 -0.055 0.000 1.049 401 K CA 1.400 57.653 56.287 -0.057 0.000 0.929 401 K CB -0.347 32.100 32.500 -0.088 0.000 0.714 401 K HN 0.256 nan 8.250 nan 0.000 0.440 402 A N 0.878 123.667 122.820 -0.053 0.000 1.978 402 A HA -0.130 4.210 4.320 0.032 0.000 0.220 402 A C 2.280 179.915 177.584 0.086 0.000 1.170 402 A CA 2.027 54.050 52.037 -0.024 0.000 0.636 402 A CB -0.729 18.277 19.000 0.010 0.000 0.810 402 A HN 0.557 nan 8.150 nan 0.000 0.448 403 A N -0.799 122.106 122.820 0.142 0.000 1.854 403 A HA -0.134 4.205 4.320 0.032 0.000 0.214 403 A C 2.041 179.756 177.584 0.218 0.000 1.192 403 A CA 1.321 53.516 52.037 0.263 0.000 0.611 403 A CB -0.569 18.539 19.000 0.181 0.000 0.832 403 A HN 0.592 nan 8.150 nan 0.000 0.442 404 Q N -0.387 119.467 119.800 0.089 0.000 2.439 404 Q HA -0.075 4.284 4.340 0.032 0.000 0.211 404 Q C 2.122 178.122 176.000 0.000 0.000 0.978 404 Q CA 0.844 56.676 55.803 0.048 0.000 0.897 404 Q CB -0.364 28.378 28.738 0.007 0.000 0.956 404 Q HN 0.692 nan 8.270 nan 0.000 0.483 405 A N 0.041 122.807 122.820 -0.090 0.000 2.015 405 A HA -0.123 4.216 4.320 0.032 0.000 0.219 405 A C 1.473 178.885 177.584 -0.287 0.000 1.163 405 A CA 0.944 52.836 52.037 -0.242 0.000 0.646 405 A CB -0.322 18.433 19.000 -0.408 0.000 0.806 405 A HN 0.261 nan 8.150 nan 0.000 0.448 406 F N -0.681 119.278 119.950 0.016 0.000 2.262 406 F HA 0.182 4.732 4.527 0.038 0.000 0.292 406 F C 1.044 176.862 175.800 0.031 0.000 1.081 406 F CA 0.871 58.884 58.000 0.022 0.000 1.355 406 F CB 0.210 39.228 39.000 0.030 0.000 1.069 406 F HN 0.210 nan 8.300 nan 0.000 0.506 407 N N -0.467 118.371 118.700 0.231 0.000 2.571 407 N HA 0.023 4.783 4.740 0.032 0.000 0.286 407 N C 0.384 175.963 175.510 0.116 0.000 1.138 407 N CA 0.369 53.520 53.050 0.170 0.000 0.859 407 N CB 1.504 40.122 38.487 0.218 0.000 1.414 407 N HN 0.015 nan 8.380 nan 0.000 0.529 408 S N 1.149 116.888 115.700 0.064 0.000 2.500 408 S HA -0.048 4.441 4.470 0.032 0.000 0.239 408 S C 1.607 176.195 174.600 -0.020 0.000 0.989 408 S CA 1.139 59.349 58.200 0.017 0.000 0.951 408 S CB -0.144 63.059 63.200 0.004 0.000 0.759 408 S HN 0.566 nan 8.310 nan 0.000 0.523 409 G N 0.882 109.674 108.800 -0.013 0.000 2.683 409 G HA2 0.277 4.256 3.960 0.032 0.000 0.213 409 G HA3 0.277 4.256 3.960 0.032 0.000 0.213 409 G C 0.428 175.024 174.900 -0.507 0.000 1.142 409 G CA -0.464 44.489 45.100 -0.245 0.000 0.793 409 G HN 0.498 nan 8.290 nan 0.000 0.534 410 L N 1.386 122.505 121.223 -0.174 0.000 2.584 410 L HA 0.096 4.455 4.340 0.032 0.000 0.272 410 L C 0.056 176.862 176.870 -0.106 0.000 1.195 410 L CA -0.572 54.217 54.840 -0.086 0.000 0.920 410 L CB 0.680 42.794 42.059 0.091 0.000 1.173 410 L HN 0.065 nan 8.230 nan 0.000 0.489 411 L N 5.129 126.279 121.223 -0.121 0.000 2.290 411 L HA 0.327 4.686 4.340 0.032 0.000 0.284 411 L C -0.597 176.290 176.870 0.028 0.000 1.078 411 L CA 0.221 55.017 54.840 -0.073 0.000 0.815 411 L CB 0.907 42.881 42.059 -0.142 0.000 1.162 411 L HN 0.607 nan 8.230 nan 0.000 0.435 412 C N 4.847 124.182 119.300 0.057 0.000 2.364 412 C HA 0.758 5.237 4.460 0.032 0.000 0.324 412 C C -0.466 174.595 174.990 0.118 0.000 1.234 412 C CA -1.012 58.065 59.018 0.099 0.000 1.417 412 C CB 1.068 28.854 27.740 0.077 0.000 2.101 412 C HN 0.587 nan 8.230 nan 0.000 0.466 413 V N 2.659 122.673 119.914 0.166 0.000 2.638 413 V HA 0.740 4.879 4.120 0.032 0.000 0.306 413 V C 0.253 176.427 176.094 0.133 0.000 1.052 413 V CA -0.454 61.946 62.300 0.167 0.000 0.885 413 V CB 1.768 33.734 31.823 0.238 0.000 0.999 413 V HN 1.011 nan 8.190 nan 0.000 0.424 414 A N 3.241 126.106 122.820 0.074 0.000 2.354 414 A HA 0.574 4.914 4.320 0.032 0.000 0.281 414 A C 0.323 177.951 177.584 0.074 0.000 1.174 414 A CA -0.146 51.879 52.037 -0.020 0.000 0.828 414 A CB 0.009 18.815 19.000 -0.323 0.000 1.099 414 A HN 0.944 nan 8.150 nan 0.000 0.516 415 C N 1.582 120.844 119.300 -0.062 0.000 2.033 415 C HA 0.888 5.367 4.460 0.032 0.000 0.096 415 C C 1.893 176.766 174.990 -0.194 0.000 2.772 415 C CA 0.506 59.455 59.018 -0.115 0.000 1.919 415 C CB -0.756 26.880 27.740 -0.174 0.000 2.721 415 C HN 1.670 nan 8.230 nan 0.000 0.300 416 G N 1.041 109.631 108.800 -0.350 0.000 2.574 416 G HA2 -0.323 3.656 3.960 0.032 0.000 0.295 416 G HA3 -0.323 3.656 3.960 0.032 0.000 0.295 416 G C 1.062 175.882 174.900 -0.132 0.000 1.300 416 G CA 1.400 46.328 45.100 -0.287 0.000 0.944 416 G HN 1.556 nan 8.290 nan 0.000 0.551 417 S N -1.452 114.192 115.700 -0.092 0.000 2.419 417 S HA -0.198 4.291 4.470 0.032 0.000 0.235 417 S C 1.968 176.561 174.600 -0.013 0.000 1.019 417 S CA 2.249 60.420 58.200 -0.048 0.000 0.982 417 S CB -0.394 62.791 63.200 -0.026 0.000 0.789 417 S HN 1.076 nan 8.310 nan 0.000 0.490 418 Y N 2.617 122.857 120.300 -0.100 0.000 2.114 418 Y HA -0.043 4.527 4.550 0.034 0.000 0.284 418 Y C 2.784 178.645 175.900 -0.064 0.000 1.143 418 Y CA 1.914 59.971 58.100 -0.071 0.000 1.135 418 Y CB -0.434 37.985 38.460 -0.069 0.000 0.980 418 Y HN 0.214 nan 8.280 nan 0.000 0.499 419 R N 0.367 120.888 120.500 0.036 0.000 2.189 419 R HA -0.051 4.309 4.340 0.032 0.000 0.223 419 R C 1.809 178.043 176.300 -0.111 0.000 1.092 419 R CA 0.993 57.070 56.100 -0.039 0.000 0.989 419 R CB -0.116 30.195 30.300 0.017 0.000 0.876 419 R HN 0.281 nan 8.270 nan 0.000 0.457 420 R N -0.408 120.024 120.500 -0.114 0.000 2.319 420 R HA 0.076 4.436 4.340 0.032 0.000 0.204 420 R C 0.576 176.801 176.300 -0.124 0.000 0.954 420 R CA 0.621 56.648 56.100 -0.123 0.000 1.066 420 R CB 0.348 30.577 30.300 -0.118 0.000 0.991 420 R HN 0.460 nan 8.270 nan 0.000 0.486 421 G N 2.048 110.744 108.800 -0.174 0.000 2.176 421 G HA2 -0.266 3.713 3.960 0.032 0.000 0.252 421 G HA3 -0.266 3.713 3.960 0.032 0.000 0.252 421 G C -0.085 174.732 174.900 -0.138 0.000 1.024 421 G CA 0.024 45.010 45.100 -0.189 0.000 0.755 421 G HN 0.113 nan 8.290 nan 0.000 0.507 422 K N -0.254 120.079 120.400 -0.113 0.000 2.258 422 K HA 0.570 4.910 4.320 0.032 0.000 0.264 422 K C 1.612 178.180 176.600 -0.053 0.000 1.007 422 K CA 0.228 56.479 56.287 -0.060 0.000 0.941 422 K CB 0.858 33.340 32.500 -0.031 0.000 0.966 422 K HN 0.400 nan 8.250 nan 0.000 0.480 423 A N 1.455 124.259 122.820 -0.027 0.000 1.968 423 A HA -0.062 4.278 4.320 0.032 0.000 0.217 423 A C 0.917 178.507 177.584 0.009 0.000 1.169 423 A CA 1.601 53.630 52.037 -0.013 0.000 0.638 423 A CB -0.243 18.753 19.000 -0.006 0.000 0.812 423 A HN 0.777 nan 8.150 nan 0.000 0.446 424 T N -4.347 110.216 114.554 0.015 0.000 2.906 424 T HA 0.573 4.942 4.350 0.032 0.000 0.295 424 T C -0.893 173.828 174.700 0.035 0.000 1.061 424 T CA -0.870 61.249 62.100 0.030 0.000 1.000 424 T CB 1.533 70.417 68.868 0.027 0.000 1.103 424 T HN 0.175 nan 8.240 nan 0.000 0.486 425 C N 1.585 120.912 119.300 0.046 0.000 2.441 425 C HA 0.758 5.237 4.460 0.032 0.000 0.318 425 C C 1.917 176.919 174.990 0.021 0.000 1.222 425 C CA -0.400 58.641 59.018 0.039 0.000 1.474 425 C CB 0.953 28.735 27.740 0.070 0.000 2.125 425 C HN 1.212 nan 8.230 nan 0.000 0.479 426 G N 1.365 110.169 108.800 0.006 0.000 2.443 426 G HA2 0.139 4.118 3.960 0.032 0.000 0.219 426 G HA3 0.139 4.118 3.960 0.032 0.000 0.219 426 G C 0.193 175.077 174.900 -0.026 0.000 1.131 426 G CA 1.509 46.609 45.100 -0.000 0.000 0.775 426 G HN 0.902 nan 8.290 nan 0.000 0.547 427 D N -2.350 118.027 120.400 -0.039 0.000 2.865 427 D HA 0.343 5.002 4.640 0.032 0.000 0.343 427 D C -1.317 174.946 176.300 -0.063 0.000 1.372 427 D CA -0.706 53.253 54.000 -0.069 0.000 0.862 427 D CB 1.006 41.740 40.800 -0.109 0.000 1.425 427 D HN -0.008 nan 8.370 nan 0.000 0.501 428 V N 0.357 120.228 119.914 -0.071 0.000 2.487 428 V HA 0.463 4.602 4.120 0.032 0.000 0.298 428 V C -1.120 174.921 176.094 -0.089 0.000 1.028 428 V CA -0.768 61.481 62.300 -0.085 0.000 0.860 428 V CB 1.613 33.400 31.823 -0.060 0.000 0.991 428 V HN 0.489 nan 8.190 nan 0.000 0.427 429 D N 3.998 124.280 120.400 -0.196 0.000 2.414 429 D HA 0.438 5.097 4.640 0.032 0.000 0.232 429 D C -0.770 175.437 176.300 -0.155 0.000 1.070 429 D CA -0.139 53.656 54.000 -0.342 0.000 0.839 429 D CB 2.580 42.741 40.800 -1.065 0.000 1.079 429 D HN 0.258 nan 8.370 nan 0.000 0.521 430 V N 3.410 123.442 119.914 0.197 0.000 2.384 430 V HA 0.291 4.431 4.120 0.032 0.000 0.287 430 V C 0.218 176.568 176.094 0.427 0.000 1.020 430 V CA -0.841 61.606 62.300 0.245 0.000 0.850 430 V CB 2.107 34.041 31.823 0.184 0.000 0.987 430 V HN 0.409 nan 8.190 nan 0.000 0.436 431 L N 6.625 128.082 121.223 0.389 0.000 2.289 431 L HA 0.654 5.013 4.340 0.032 0.000 0.285 431 L C -0.886 176.131 176.870 0.246 0.000 1.049 431 L CA -0.243 54.808 54.840 0.352 0.000 0.804 431 L CB 0.960 43.258 42.059 0.399 0.000 1.195 431 L HN 0.559 nan 8.230 nan 0.000 0.428 432 I N 4.590 125.264 120.570 0.174 0.000 2.466 432 I HA 0.472 4.661 4.170 0.032 0.000 0.289 432 I C -0.243 175.942 176.117 0.112 0.000 1.026 432 I CA -0.221 61.160 61.300 0.136 0.000 1.078 432 I CB 2.171 40.240 38.000 0.115 0.000 1.249 432 I HN 0.572 nan 8.210 nan 0.000 0.429 433 T N 3.381 117.998 114.554 0.105 0.000 2.731 433 T HA 0.425 4.795 4.350 0.032 0.000 0.300 433 T C -1.924 172.839 174.700 0.105 0.000 1.283 433 T CA -0.452 61.707 62.100 0.098 0.000 1.005 433 T CB 1.698 70.616 68.868 0.084 0.000 1.420 433 T HN 0.597 nan 8.240 nan 0.000 0.503 434 H N 0.954 120.040 119.070 0.027 0.000 2.877 434 H HA 0.390 4.965 4.556 0.031 0.000 0.347 434 H C -2.420 172.734 175.328 -0.290 0.000 1.042 434 H CA -1.803 54.204 56.048 -0.068 0.000 1.276 434 H CB 2.552 32.324 29.762 0.017 0.000 1.681 434 H HN 0.294 nan 8.280 nan 0.000 0.521 435 P HA -0.138 nan 4.420 nan 0.000 0.221 435 P C 1.043 178.073 177.300 -0.449 0.000 1.145 435 P CA 1.308 63.725 63.100 -1.138 0.000 0.795 435 P CB 0.271 31.508 31.700 -0.772 0.000 0.775 436 D N -1.049 119.389 120.400 0.062 0.000 2.378 436 D HA -0.044 4.615 4.640 0.032 0.000 0.227 436 D C 1.412 177.685 176.300 -0.045 0.000 1.012 436 D CA 0.971 54.934 54.000 -0.060 0.000 0.905 436 D CB -1.028 39.637 40.800 -0.225 0.000 0.895 436 D HN 0.190 nan 8.370 nan 0.000 0.532 437 G N 0.092 108.902 108.800 0.017 0.000 2.187 437 G HA2 -0.367 3.613 3.960 0.032 0.000 0.261 437 G HA3 -0.367 3.613 3.960 0.032 0.000 0.261 437 G C 1.058 176.073 174.900 0.192 0.000 1.000 437 G CA 1.279 46.450 45.100 0.119 0.000 0.718 437 G HN 0.887 nan 8.290 nan 0.000 0.519 438 R N -1.857 118.743 120.500 0.166 0.000 2.771 438 R HA 0.540 4.899 4.340 0.032 0.000 0.177 438 R C 2.241 178.489 176.300 -0.086 0.000 0.937 438 R CA 1.524 57.680 56.100 0.093 0.000 1.536 438 R CB -0.781 29.510 30.300 -0.014 0.000 1.696 438 R HN 0.679 nan 8.270 nan 0.000 0.550 439 S N 1.465 117.064 115.700 -0.168 0.000 2.465 439 S HA -0.162 4.327 4.470 0.032 0.000 0.241 439 S C 1.849 176.406 174.600 -0.073 0.000 1.000 439 S CA 1.184 59.243 58.200 -0.234 0.000 0.964 439 S CB -0.505 62.329 63.200 -0.610 0.000 0.763 439 S HN 0.863 nan 8.310 nan 0.000 0.512 440 H N 1.194 120.257 119.070 -0.013 0.000 2.489 440 H HA 0.079 4.654 4.556 0.031 0.000 0.293 440 H C 1.079 176.401 175.328 -0.010 0.000 1.066 440 H CA 0.959 57.025 56.048 0.029 0.000 1.305 440 H CB -0.895 28.895 29.762 0.047 0.000 1.386 440 H HN 0.367 nan 8.280 nan 0.000 0.551 441 R N 1.406 121.481 120.500 -0.708 0.000 2.694 441 R HA 0.360 4.719 4.340 0.032 0.000 0.268 441 R C 1.433 177.611 176.300 -0.203 0.000 1.061 441 R CA 0.409 56.233 56.100 -0.460 0.000 1.133 441 R CB -1.218 28.816 30.300 -0.445 0.000 1.020 441 R HN 0.756 nan 8.270 nan 0.000 0.475 442 G N 0.273 108.999 108.800 -0.124 0.000 2.371 442 G HA2 -0.195 3.785 3.960 0.032 0.000 0.299 442 G HA3 -0.195 3.785 3.960 0.032 0.000 0.299 442 G C 0.482 175.320 174.900 -0.103 0.000 1.014 442 G CA 0.745 45.794 45.100 -0.085 0.000 1.097 442 G HN 0.855 nan 8.290 nan 0.000 0.512 443 I N -2.156 118.368 120.570 -0.076 0.000 4.547 443 I HA 0.142 4.332 4.170 0.032 0.000 0.303 443 I C 2.147 178.228 176.117 -0.060 0.000 1.188 443 I CA -0.398 60.814 61.300 -0.147 0.000 1.320 443 I CB -0.405 37.546 38.000 -0.082 0.000 1.495 443 I HN 0.171 nan 8.210 nan 0.000 0.462 444 F N 2.240 122.117 119.950 -0.121 0.000 2.039 444 F HA -0.398 4.150 4.527 0.035 0.000 0.296 444 F C 2.871 178.596 175.800 -0.125 0.000 1.119 444 F CA 2.125 60.074 58.000 -0.085 0.000 1.211 444 F CB -0.940 38.045 39.000 -0.026 0.000 0.956 444 F HN 0.063 nan 8.300 nan 0.000 0.496 445 S N -0.167 115.532 115.700 -0.001 0.000 2.369 445 S HA -0.283 4.206 4.470 0.032 0.000 0.225 445 S C 2.280 176.786 174.600 -0.157 0.000 1.043 445 S CA 2.018 60.145 58.200 -0.121 0.000 1.074 445 S CB -0.370 62.790 63.200 -0.066 0.000 0.962 445 S HN 0.487 nan 8.310 nan 0.000 0.433 446 R N 0.071 120.446 120.500 -0.209 0.000 2.105 446 R HA -0.078 4.282 4.340 0.032 0.000 0.239 446 R C 2.392 178.538 176.300 -0.257 0.000 1.135 446 R CA 1.483 57.405 56.100 -0.297 0.000 0.967 446 R CB -0.645 29.292 30.300 -0.604 0.000 0.861 446 R HN 0.444 nan 8.270 nan 0.000 0.442 447 L N 1.239 122.299 121.223 -0.271 0.000 1.994 447 L HA -0.156 4.203 4.340 0.032 0.000 0.208 447 L C 1.976 178.846 176.870 -0.001 0.000 1.071 447 L CA 1.699 56.538 54.840 -0.002 0.000 0.745 447 L CB -0.432 41.661 42.059 0.056 0.000 0.892 447 L HN 0.120 nan 8.230 nan 0.000 0.431 448 L N -0.518 120.611 121.223 -0.156 0.000 2.079 448 L HA -0.218 4.142 4.340 0.032 0.000 0.210 448 L C 2.429 179.237 176.870 -0.103 0.000 1.081 448 L CA 1.559 56.255 54.840 -0.241 0.000 0.752 448 L CB -1.002 40.792 42.059 -0.442 0.000 0.896 448 L HN 0.415 nan 8.230 nan 0.000 0.433 449 D N -0.282 120.082 120.400 -0.060 0.000 2.097 449 D HA -0.199 4.460 4.640 0.032 0.000 0.195 449 D C 2.338 178.671 176.300 0.055 0.000 0.989 449 D CA 1.684 55.683 54.000 -0.001 0.000 0.827 449 D CB 0.161 40.965 40.800 0.007 0.000 0.966 449 D HN 0.164 nan 8.370 nan 0.000 0.456 450 S N -0.408 115.365 115.700 0.122 0.000 2.351 450 S HA -0.134 4.355 4.470 0.032 0.000 0.220 450 S C 2.389 177.049 174.600 0.100 0.000 1.035 450 S CA 1.218 59.506 58.200 0.147 0.000 1.031 450 S CB -0.534 62.824 63.200 0.263 0.000 0.928 450 S HN 0.350 nan 8.310 nan 0.000 0.433 451 L N 0.780 122.068 121.223 0.108 0.000 2.127 451 L HA -0.088 4.271 4.340 0.032 0.000 0.211 451 L C 2.935 179.895 176.870 0.150 0.000 1.089 451 L CA 1.546 56.478 54.840 0.155 0.000 0.757 451 L CB -0.466 41.713 42.059 0.201 0.000 0.899 451 L HN 0.368 nan 8.230 nan 0.000 0.434 452 R N 0.025 120.570 120.500 0.075 0.000 2.062 452 R HA -0.136 4.223 4.340 0.032 0.000 0.226 452 R C 2.319 178.656 176.300 0.062 0.000 1.125 452 R CA 1.160 57.293 56.100 0.056 0.000 0.966 452 R CB -0.012 30.299 30.300 0.018 0.000 0.861 452 R HN 0.401 nan 8.270 nan 0.000 0.433 453 Q N -0.027 119.806 119.800 0.056 0.000 2.170 453 Q HA -0.190 4.170 4.340 0.032 0.000 0.203 453 Q C 1.649 177.680 176.000 0.053 0.000 0.976 453 Q CA 1.491 57.323 55.803 0.048 0.000 0.858 453 Q CB 0.001 28.765 28.738 0.044 0.000 0.907 453 Q HN 0.437 nan 8.270 nan 0.000 0.433 454 E N -0.175 120.066 120.200 0.068 0.000 2.478 454 E HA -0.090 4.280 4.350 0.032 0.000 0.198 454 E C 0.811 177.470 176.600 0.098 0.000 1.046 454 E CA 0.534 56.975 56.400 0.068 0.000 0.870 454 E CB -0.045 29.692 29.700 0.062 0.000 0.818 454 E HN 0.451 nan 8.360 nan 0.000 0.527 455 G N 0.457 109.320 108.800 0.105 0.000 2.184 455 G HA2 -0.352 3.628 3.960 0.032 0.000 0.264 455 G HA3 -0.352 3.628 3.960 0.032 0.000 0.264 455 G C 0.445 175.430 174.900 0.142 0.000 0.975 455 G CA 0.387 45.547 45.100 0.100 0.000 0.642 455 G HN 0.454 nan 8.290 nan 0.000 0.536 456 F N 0.758 120.714 119.950 0.010 0.000 2.128 456 F HA 0.365 4.911 4.527 0.031 0.000 0.295 456 F C 1.430 177.245 175.800 0.026 0.000 1.100 456 F CA 0.833 58.838 58.000 0.008 0.000 1.260 456 F CB -0.040 38.962 39.000 0.003 0.000 1.009 456 F HN 0.129 nan 8.300 nan 0.000 0.476 457 L N 1.379 122.570 121.223 -0.054 0.000 2.319 457 L HA 0.168 4.527 4.340 0.032 0.000 0.280 457 L C 1.353 178.207 176.870 -0.027 0.000 1.099 457 L CA 0.269 55.038 54.840 -0.120 0.000 0.828 457 L CB 1.197 43.250 42.059 -0.009 0.000 1.150 457 L HN 0.226 nan 8.230 nan 0.000 0.442 458 T N -2.221 112.323 114.554 -0.017 0.000 2.990 458 T HA 0.221 4.590 4.350 0.032 0.000 0.249 458 T C 0.099 174.842 174.700 0.073 0.000 1.039 458 T CA -0.064 62.072 62.100 0.061 0.000 1.036 458 T CB 0.242 69.202 68.868 0.153 0.000 0.994 458 T HN 0.574 nan 8.240 nan 0.000 0.489 459 D N 0.440 120.877 120.400 0.062 0.000 2.717 459 D HA 0.489 5.148 4.640 0.032 0.000 0.223 459 D C -1.928 174.396 176.300 0.040 0.000 1.240 459 D CA -0.712 53.323 54.000 0.058 0.000 0.801 459 D CB 1.490 42.337 40.800 0.080 0.000 1.556 459 D HN 0.001 nan 8.370 nan 0.000 0.462 460 D N 0.947 121.364 120.400 0.029 0.000 2.248 460 D HA 0.390 5.049 4.640 0.032 0.000 0.246 460 D C 0.413 176.646 176.300 -0.111 0.000 1.027 460 D CA -0.490 53.501 54.000 -0.015 0.000 0.853 460 D CB 2.422 43.288 40.800 0.111 0.000 1.243 460 D HN 0.263 nan 8.370 nan 0.000 0.462 461 L N 0.270 121.333 121.223 -0.268 0.000 2.433 461 L HA 0.255 4.614 4.340 0.032 0.000 0.200 461 L C 0.196 177.010 176.870 -0.094 0.000 1.059 461 L CA 0.373 55.072 54.840 -0.234 0.000 0.835 461 L CB 0.542 42.234 42.059 -0.612 0.000 1.076 461 L HN 0.110 nan 8.230 nan 0.000 0.481 462 V N 0.528 120.341 119.914 -0.168 0.000 2.733 462 V HA 0.338 4.478 4.120 0.032 0.000 0.306 462 V C -1.009 175.051 176.094 -0.057 0.000 1.084 462 V CA -0.744 61.532 62.300 -0.040 0.000 0.905 462 V CB 2.154 34.005 31.823 0.046 0.000 1.010 462 V HN 0.127 nan 8.190 nan 0.000 0.424 463 K N 3.408 123.834 120.400 0.044 0.000 2.664 463 K HA 0.623 4.963 4.320 0.032 0.000 0.234 463 K C 0.056 176.728 176.600 0.121 0.000 0.980 463 K CA -0.351 55.999 56.287 0.105 0.000 0.996 463 K CB 2.258 34.817 32.500 0.097 0.000 1.190 463 K HN 0.856 nan 8.250 nan 0.000 0.479 471 T N -0.988 113.648 114.554 0.136 0.000 3.275 471 T HA 0.417 4.786 4.350 0.032 0.000 0.298 471 T C 0.098 174.749 174.700 -0.082 0.000 0.988 471 T CA -0.297 61.710 62.100 -0.154 0.000 0.936 471 T CB 0.694 69.487 68.868 -0.126 0.000 1.159 471 T HN -0.101 nan 8.240 nan 0.000 0.519 472 K N 0.638 121.234 120.400 0.327 0.000 2.507 472 K HA 0.545 4.884 4.320 0.032 0.000 0.251 472 K C -2.243 174.678 176.600 0.534 0.000 0.943 472 K CA -0.934 55.556 56.287 0.339 0.000 0.794 472 K CB 2.075 34.666 32.500 0.152 0.000 1.188 472 K HN 0.246 nan 8.250 nan 0.000 0.428 473 Y N 5.292 125.844 120.300 0.419 0.000 2.373 473 Y HA 0.477 5.036 4.550 0.015 0.000 0.336 473 Y C -1.895 174.086 175.900 0.135 0.000 0.979 473 Y CA -0.843 57.369 58.100 0.188 0.000 1.080 473 Y CB 1.232 39.706 38.460 0.025 0.000 1.190 473 Y HN 0.450 nan 8.280 nan 0.000 0.446 474 L N 7.183 127.974 121.223 -0.721 0.000 2.372 474 L HA 0.864 5.223 4.340 0.032 0.000 0.274 474 L C 0.082 176.338 176.870 -1.023 0.000 0.988 474 L CA -0.570 53.910 54.840 -0.600 0.000 0.833 474 L CB 1.491 43.403 42.059 -0.246 0.000 1.236 474 L HN 0.894 nan 8.230 nan 0.000 0.410 475 G N 2.245 110.548 108.800 -0.829 0.000 2.911 475 G HA2 0.736 4.715 3.960 0.032 0.000 0.299 475 G HA3 0.736 4.715 3.960 0.032 0.000 0.299 475 G C -1.582 173.147 174.900 -0.284 0.000 1.283 475 G CA -0.457 44.325 45.100 -0.530 0.000 0.805 475 G HN 0.188 nan 8.290 nan 0.000 0.548 476 V N -0.038 119.803 119.914 -0.122 0.000 2.638 476 V HA 0.608 4.747 4.120 0.032 0.000 0.306 476 V C 0.093 176.104 176.094 -0.139 0.000 1.052 476 V CA -0.694 61.544 62.300 -0.104 0.000 0.885 476 V CB 0.754 32.572 31.823 -0.009 0.000 0.999 476 V HN 1.317 nan 8.190 nan 0.000 0.424 477 C N 3.562 122.718 119.300 -0.241 0.000 3.044 477 C HA 0.999 5.479 4.460 0.032 0.000 0.315 477 C C -0.651 174.100 174.990 -0.399 0.000 1.320 477 C CA -0.937 57.756 59.018 -0.542 0.000 1.582 477 C CB 2.087 29.152 27.740 -1.125 0.000 2.039 477 C HN 1.077 nan 8.230 nan 0.000 0.466 478 R N 1.223 121.444 120.500 -0.464 0.000 2.522 478 R HA 0.579 4.938 4.340 0.032 0.000 0.273 478 R C -1.530 174.761 176.300 -0.015 0.000 1.133 478 R CA -0.571 55.375 56.100 -0.257 0.000 0.969 478 R CB 1.069 31.104 30.300 -0.442 0.000 1.235 478 R HN 0.944 nan 8.270 nan 0.000 0.433 479 L N 4.816 126.097 121.223 0.096 0.000 2.467 479 L HA 0.336 4.695 4.340 0.032 0.000 0.270 479 L C -1.815 175.104 176.870 0.082 0.000 1.205 479 L CA -1.696 53.254 54.840 0.184 0.000 0.828 479 L CB 0.413 42.547 42.059 0.124 0.000 1.101 479 L HN 0.483 nan 8.230 nan 0.000 0.479 480 P HA 0.341 nan 4.420 nan 0.000 0.274 480 P C -0.146 177.165 177.300 0.019 0.000 1.237 480 P CA 0.132 63.257 63.100 0.041 0.000 0.793 480 P CB 0.930 32.651 31.700 0.036 0.000 0.977 481 G N 1.186 109.993 108.800 0.010 0.000 2.603 481 G HA2 0.010 3.989 3.960 0.032 0.000 0.686 481 G HA3 0.010 3.989 3.960 0.032 0.000 0.686 481 G C -2.996 171.904 174.900 0.001 0.000 1.286 481 G CA -0.867 44.236 45.100 0.006 0.000 0.871 481 G HN 0.573 nan 8.290 nan 0.000 0.568 482 P HA 0.525 nan 4.420 nan 0.000 0.278 482 P C 0.954 178.255 177.300 0.003 0.000 1.258 482 P CA 1.171 64.272 63.100 0.003 0.000 0.811 482 P CB 1.025 32.729 31.700 0.006 0.000 1.063 483 G N 0.417 109.220 108.800 0.004 0.000 2.153 483 G HA2 -0.184 3.795 3.960 0.032 0.000 0.252 483 G HA3 -0.184 3.795 3.960 0.032 0.000 0.252 483 G C 0.162 175.063 174.900 0.002 0.000 0.994 483 G CA -0.220 44.884 45.100 0.007 0.000 0.698 483 G HN 0.607 nan 8.290 nan 0.000 0.521 484 R N -0.032 120.460 120.500 -0.013 0.000 2.407 484 R HA 0.636 4.995 4.340 0.032 0.000 0.303 484 R C 0.384 176.648 176.300 -0.060 0.000 0.981 484 R CA -0.645 55.436 56.100 -0.032 0.000 0.905 484 R CB 0.987 31.260 30.300 -0.045 0.000 1.099 484 R HN 0.221 nan 8.270 nan 0.000 0.459 485 R N 1.138 121.609 120.500 -0.047 0.000 2.758 485 R HA 0.372 4.731 4.340 0.032 0.000 0.265 485 R C -0.229 176.011 176.300 -0.099 0.000 1.016 485 R CA -1.079 55.004 56.100 -0.029 0.000 1.040 485 R CB 0.442 30.767 30.300 0.042 0.000 1.152 485 R HN 0.562 nan 8.270 nan 0.000 0.503 486 H N 0.917 119.958 119.070 -0.048 0.000 2.652 486 H HA 0.318 4.893 4.556 0.032 0.000 0.349 486 H C 0.163 175.493 175.328 0.004 0.000 1.099 486 H CA 0.289 56.264 56.048 -0.122 0.000 1.417 486 H CB 0.671 30.178 29.762 -0.425 0.000 1.457 486 H HN -0.027 nan 8.280 nan 0.000 0.568 487 R N 2.064 122.612 120.500 0.079 0.000 2.795 487 R HA 0.421 4.780 4.340 0.032 0.000 0.275 487 R C -0.251 175.994 176.300 -0.091 0.000 0.981 487 R CA -1.103 55.024 56.100 0.044 0.000 0.917 487 R CB 1.650 31.945 30.300 -0.010 0.000 1.202 487 R HN 0.562 nan 8.270 nan 0.000 0.469 488 R N 1.330 121.666 120.500 -0.274 0.000 2.438 488 R HA 0.330 4.690 4.340 0.032 0.000 0.287 488 R C -0.369 175.801 176.300 -0.217 0.000 1.077 488 R CA -0.735 55.101 56.100 -0.439 0.000 1.034 488 R CB 0.531 30.451 30.300 -0.633 0.000 0.993 488 R HN 0.336 nan 8.270 nan 0.000 0.459 489 L N 2.813 123.933 121.223 -0.171 0.000 2.409 489 L HA 0.430 4.789 4.340 0.032 0.000 0.272 489 L C -1.415 175.479 176.870 0.041 0.000 0.980 489 L CA -0.423 54.406 54.840 -0.020 0.000 0.826 489 L CB 2.018 44.111 42.059 0.058 0.000 1.268 489 L HN 0.423 nan 8.230 nan 0.000 0.407 490 D N 5.720 126.196 120.400 0.126 0.000 2.362 490 D HA 0.632 5.291 4.640 0.032 0.000 0.247 490 D C -0.713 175.842 176.300 0.426 0.000 1.050 490 D CA 0.267 54.419 54.000 0.255 0.000 0.839 490 D CB 2.346 43.337 40.800 0.318 0.000 1.283 490 D HN 0.464 nan 8.370 nan 0.000 0.477 491 I N 2.352 123.220 120.570 0.497 0.000 2.533 491 I HA 0.446 4.635 4.170 0.032 0.000 0.290 491 I C -0.383 175.967 176.117 0.388 0.000 1.056 491 I CA -1.013 60.585 61.300 0.495 0.000 1.057 491 I CB 2.074 40.401 38.000 0.545 0.000 1.240 491 I HN 0.249 nan 8.210 nan 0.000 0.423 492 I N 3.634 124.295 120.570 0.153 0.000 2.545 492 I HA 0.719 4.909 4.170 0.032 0.000 0.292 492 I C -1.284 174.730 176.117 -0.172 0.000 1.040 492 I CA -0.928 60.301 61.300 -0.118 0.000 1.068 492 I CB 2.181 39.954 38.000 -0.379 0.000 1.251 492 I HN 0.151 nan 8.210 nan 0.000 0.424 493 V N 6.288 125.976 119.914 -0.378 0.000 2.409 493 V HA 0.599 4.738 4.120 0.032 0.000 0.291 493 V C 0.066 176.072 176.094 -0.146 0.000 1.020 493 V CA -0.524 61.606 62.300 -0.283 0.000 0.848 493 V CB 1.566 33.078 31.823 -0.519 0.000 0.990 493 V HN 0.694 nan 8.190 nan 0.000 0.430 494 V N 3.800 123.679 119.914 -0.059 0.000 2.914 494 V HA 0.808 4.947 4.120 0.032 0.000 0.314 494 V C -2.711 173.234 176.094 -0.248 0.000 1.084 494 V CA -2.637 59.620 62.300 -0.072 0.000 0.963 494 V CB 2.406 34.211 31.823 -0.031 0.000 1.025 494 V HN 0.635 nan 8.190 nan 0.000 0.432 495 P HA 0.127 nan 4.420 nan 0.000 0.275 495 P C -0.121 177.051 177.300 -0.215 0.000 1.228 495 P CA 0.047 62.711 63.100 -0.728 0.000 0.786 495 P CB 0.812 32.339 31.700 -0.290 0.000 0.927 496 Y N 2.577 122.725 120.300 -0.254 0.000 2.256 496 Y HA -0.250 4.319 4.550 0.031 0.000 0.288 496 Y C 2.506 178.425 175.900 0.032 0.000 1.155 496 Y CA 2.582 60.637 58.100 -0.075 0.000 1.203 496 Y CB -0.752 37.669 38.460 -0.065 0.000 0.980 496 Y HN 0.387 nan 8.280 nan 0.000 0.530 497 S N -0.994 114.737 115.700 0.052 0.000 2.469 497 S HA -0.158 4.331 4.470 0.032 0.000 0.238 497 S C 1.289 175.886 174.600 -0.006 0.000 0.998 497 S CA 1.437 59.652 58.200 0.026 0.000 0.957 497 S CB -0.294 62.936 63.200 0.049 0.000 0.764 497 S HN 0.641 nan 8.310 nan 0.000 0.514 498 E N -0.531 119.665 120.200 -0.007 0.000 2.538 498 E HA 0.280 4.649 4.350 0.032 0.000 0.207 498 E C 0.666 177.269 176.600 0.004 0.000 1.002 498 E CA -0.421 55.982 56.400 0.004 0.000 0.952 498 E CB -0.008 29.712 29.700 0.033 0.000 1.031 498 E HN 0.446 nan 8.360 nan 0.000 0.476 499 F N 2.391 122.211 119.950 -0.217 0.000 2.065 499 F HA -0.289 4.256 4.527 0.030 0.000 0.298 499 F C 2.186 177.916 175.800 -0.117 0.000 1.112 499 F CA 1.931 59.795 58.000 -0.226 0.000 1.212 499 F CB -0.489 38.204 39.000 -0.512 0.000 0.975 499 F HN 0.062 nan 8.300 nan 0.000 0.476 500 A N -0.665 122.009 122.820 -0.243 0.000 1.883 500 A HA -0.247 4.092 4.320 0.032 0.000 0.217 500 A C 2.420 179.905 177.584 -0.165 0.000 1.186 500 A CA 1.976 53.860 52.037 -0.255 0.000 0.624 500 A CB -1.649 17.300 19.000 -0.084 0.000 0.822 500 A HN 0.573 nan 8.150 nan 0.000 0.444 501 C N -1.221 118.023 119.300 -0.093 0.000 2.450 501 C HA 0.178 4.657 4.460 0.032 0.000 0.279 501 C C 3.298 178.269 174.990 -0.031 0.000 1.335 501 C CA 0.500 59.487 59.018 -0.052 0.000 1.749 501 C CB -1.288 26.426 27.740 -0.043 0.000 1.963 501 C HN 0.701 nan 8.230 nan 0.000 0.501 502 A N 0.193 122.976 122.820 -0.060 0.000 1.898 502 A HA -0.112 4.227 4.320 0.032 0.000 0.216 502 A C 2.024 179.642 177.584 0.057 0.000 1.181 502 A CA 1.449 53.485 52.037 -0.001 0.000 0.620 502 A CB -0.624 18.365 19.000 -0.019 0.000 0.819 502 A HN 0.461 nan 8.150 nan 0.000 0.442 503 L N -0.745 120.400 121.223 -0.130 0.000 2.017 503 L HA -0.106 4.253 4.340 0.032 0.000 0.208 503 L C 2.276 179.135 176.870 -0.019 0.000 1.073 503 L CA 1.912 56.665 54.840 -0.146 0.000 0.745 503 L CB -0.613 41.144 42.059 -0.503 0.000 0.894 503 L HN 0.383 nan 8.230 nan 0.000 0.432 504 L N -1.217 120.000 121.223 -0.009 0.000 1.989 504 L HA -0.257 4.102 4.340 0.032 0.000 0.211 504 L C 2.440 179.372 176.870 0.103 0.000 1.071 504 L CA 2.256 57.134 54.840 0.064 0.000 0.749 504 L CB -1.202 40.889 42.059 0.053 0.000 0.890 504 L HN 0.516 nan 8.230 nan 0.000 0.431 505 Y N -0.933 119.373 120.300 0.010 0.000 2.097 505 Y HA -0.311 4.257 4.550 0.031 0.000 0.282 505 Y C 2.266 178.256 175.900 0.149 0.000 1.152 505 Y CA 2.026 60.147 58.100 0.035 0.000 1.136 505 Y CB -0.919 37.521 38.460 -0.033 0.000 0.975 505 Y HN 0.215 nan 8.280 nan 0.000 0.498 506 F N 0.917 120.603 119.950 -0.439 0.000 2.451 506 F HA -0.080 4.468 4.527 0.034 0.000 0.299 506 F C 2.179 177.802 175.800 -0.295 0.000 1.101 506 F CA 1.600 59.288 58.000 -0.521 0.000 1.436 506 F CB -0.826 38.081 39.000 -0.155 0.000 1.074 506 F HN 0.122 nan 8.300 nan 0.000 0.553 507 T N -0.572 113.929 114.554 -0.089 0.000 3.035 507 T HA 0.265 4.635 4.350 0.032 0.000 0.259 507 T C 1.337 175.942 174.700 -0.159 0.000 1.078 507 T CA 0.740 62.763 62.100 -0.129 0.000 1.132 507 T CB -0.698 68.123 68.868 -0.078 0.000 0.900 507 T HN 0.479 nan 8.240 nan 0.000 0.480 508 G N 1.802 110.527 108.800 -0.124 0.000 2.575 508 G HA2 -0.285 3.694 3.960 0.032 0.000 0.267 508 G HA3 -0.285 3.694 3.960 0.032 0.000 0.267 508 G C 0.405 175.215 174.900 -0.149 0.000 1.264 508 G CA 0.013 45.062 45.100 -0.084 0.000 0.935 508 G HN 0.984 nan 8.290 nan 0.000 0.568 509 S N -0.006 115.591 115.700 -0.172 0.000 2.617 509 S HA 0.595 5.084 4.470 0.032 0.000 0.255 509 S C 1.961 176.549 174.600 -0.021 0.000 1.318 509 S CA 0.846 59.002 58.200 -0.073 0.000 0.978 509 S CB 1.022 64.210 63.200 -0.020 0.000 0.961 509 S HN 2.331 nan 8.310 nan 0.000 0.582 510 A N 0.495 123.286 122.820 -0.048 0.000 1.883 510 A HA -0.129 4.210 4.320 0.032 0.000 0.217 510 A C 2.198 179.754 177.584 -0.047 0.000 1.186 510 A CA 1.675 53.667 52.037 -0.075 0.000 0.624 510 A CB -1.570 17.337 19.000 -0.154 0.000 0.822 510 A HN 0.952 nan 8.150 nan 0.000 0.444 511 H N -2.079 117.034 119.070 0.070 0.000 2.421 511 H HA -0.094 4.482 4.556 0.033 0.000 0.298 511 H C 1.870 177.191 175.328 -0.012 0.000 1.087 511 H CA 1.475 57.598 56.048 0.125 0.000 1.330 511 H CB -0.478 29.456 29.762 0.287 0.000 1.388 511 H HN 0.650 nan 8.280 nan 0.000 0.526 512 F N 1.949 121.703 119.950 -0.327 0.000 2.113 512 F HA -0.184 4.361 4.527 0.031 0.000 0.297 512 F C 2.030 177.575 175.800 -0.426 0.000 1.103 512 F CA 1.003 58.477 58.000 -0.877 0.000 1.248 512 F CB -0.019 38.375 39.000 -1.011 0.000 0.999 512 F HN -0.023 nan 8.300 nan 0.000 0.475 513 N N 0.864 119.436 118.700 -0.214 0.000 2.084 513 N HA -0.160 4.600 4.740 0.032 0.000 0.190 513 N C 1.874 177.271 175.510 -0.189 0.000 1.030 513 N CA 1.608 54.538 53.050 -0.201 0.000 0.849 513 N CB -0.477 38.011 38.487 0.001 0.000 1.012 513 N HN 0.359 nan 8.380 nan 0.000 0.423 514 R N 0.076 120.529 120.500 -0.078 0.000 2.081 514 R HA -0.036 4.323 4.340 0.032 0.000 0.235 514 R C 2.353 178.626 176.300 -0.045 0.000 1.131 514 R CA 1.347 57.441 56.100 -0.011 0.000 0.960 514 R CB -0.481 29.879 30.300 0.099 0.000 0.856 514 R HN 0.151 nan 8.270 nan 0.000 0.436 515 S N 0.782 116.436 115.700 -0.076 0.000 2.355 515 S HA -0.167 4.323 4.470 0.032 0.000 0.222 515 S C 1.967 176.458 174.600 -0.182 0.000 1.031 515 S CA 1.277 59.449 58.200 -0.048 0.000 0.993 515 S CB -0.056 63.211 63.200 0.111 0.000 0.859 515 S HN 0.277 nan 8.310 nan 0.000 0.453 516 M N 0.836 120.183 119.600 -0.422 0.000 2.108 516 M HA -0.096 4.404 4.480 0.032 0.000 0.261 516 M C 2.203 178.350 176.300 -0.255 0.000 1.066 516 M CA 1.577 56.610 55.300 -0.444 0.000 1.107 516 M CB -0.154 32.000 32.600 -0.744 0.000 1.356 516 M HN 0.240 nan 8.290 nan 0.000 0.406 517 R N -0.146 120.233 120.500 -0.202 0.000 2.096 517 R HA -0.070 4.290 4.340 0.032 0.000 0.235 517 R C 2.272 178.523 176.300 -0.081 0.000 1.127 517 R CA 1.338 57.367 56.100 -0.119 0.000 0.968 517 R CB -0.598 29.654 30.300 -0.081 0.000 0.861 517 R HN 0.506 nan 8.270 nan 0.000 0.440 518 A N 1.228 124.007 122.820 -0.068 0.000 1.898 518 A HA -0.148 4.191 4.320 0.032 0.000 0.216 518 A C 2.080 179.638 177.584 -0.044 0.000 1.181 518 A CA 0.976 52.990 52.037 -0.039 0.000 0.620 518 A CB -0.418 18.573 19.000 -0.015 0.000 0.819 518 A HN 0.227 nan 8.150 nan 0.000 0.442 519 L N -0.140 121.047 121.223 -0.060 0.000 2.017 519 L HA -0.086 4.273 4.340 0.032 0.000 0.208 519 L C 2.724 179.563 176.870 -0.051 0.000 1.073 519 L CA 2.232 57.042 54.840 -0.050 0.000 0.745 519 L CB -0.762 41.259 42.059 -0.063 0.000 0.894 519 L HN 0.348 nan 8.230 nan 0.000 0.432 520 A N -0.471 122.306 122.820 -0.072 0.000 1.917 520 A HA -0.319 4.021 4.320 0.032 0.000 0.219 520 A C 2.363 179.922 177.584 -0.042 0.000 1.182 520 A CA 2.198 54.198 52.037 -0.061 0.000 0.633 520 A CB -0.708 18.247 19.000 -0.076 0.000 0.819 520 A HN 0.483 nan 8.150 nan 0.000 0.448 521 K N 0.099 120.474 120.400 -0.041 0.000 2.063 521 K HA -0.144 4.196 4.320 0.032 0.000 0.208 521 K C 1.993 178.577 176.600 -0.027 0.000 1.048 521 K CA 2.370 58.638 56.287 -0.032 0.000 0.928 521 K CB -0.745 31.736 32.500 -0.031 0.000 0.713 521 K HN 0.586 nan 8.250 nan 0.000 0.442 522 T N -1.895 112.644 114.554 -0.026 0.000 3.035 522 T HA -0.012 4.357 4.350 0.032 0.000 0.268 522 T C 1.147 175.836 174.700 -0.017 0.000 1.109 522 T CA 0.816 62.903 62.100 -0.021 0.000 1.119 522 T CB -0.138 68.719 68.868 -0.018 0.000 0.900 522 T HN 0.204 nan 8.240 nan 0.000 0.503 523 K N 0.918 121.307 120.400 -0.018 0.000 2.493 523 K HA 0.397 4.736 4.320 0.032 0.000 0.207 523 K C 1.170 177.761 176.600 -0.014 0.000 1.033 523 K CA 0.110 56.389 56.287 -0.014 0.000 1.161 523 K CB 0.231 32.723 32.500 -0.013 0.000 0.873 523 K HN 0.445 nan 8.250 nan 0.000 0.491 524 G N 1.878 110.668 108.800 -0.016 0.000 2.198 524 G HA2 -0.299 3.681 3.960 0.032 0.000 0.260 524 G HA3 -0.299 3.681 3.960 0.032 0.000 0.260 524 G C 0.044 174.934 174.900 -0.016 0.000 1.025 524 G CA 0.600 45.691 45.100 -0.015 0.000 0.769 524 G HN 0.246 nan 8.290 nan 0.000 0.507 525 M N -0.831 118.757 119.600 -0.020 0.000 2.819 525 M HA 0.724 5.223 4.480 0.032 0.000 0.300 525 M C 0.067 176.350 176.300 -0.028 0.000 1.237 525 M CA -0.856 54.431 55.300 -0.023 0.000 0.813 525 M CB 2.458 35.043 32.600 -0.026 0.000 1.755 525 M HN 0.182 nan 8.290 nan 0.000 0.484 526 S N 1.114 116.796 115.700 -0.029 0.000 2.614 526 S HA 0.653 5.142 4.470 0.032 0.000 0.275 526 S C -2.028 172.550 174.600 -0.037 0.000 1.161 526 S CA -0.672 57.510 58.200 -0.031 0.000 0.969 526 S CB 1.187 64.374 63.200 -0.022 0.000 1.059 526 S HN 0.529 nan 8.310 nan 0.000 0.482 527 L N 5.155 126.348 121.223 -0.050 0.000 2.313 527 L HA 0.884 5.243 4.340 0.032 0.000 0.283 527 L C -0.230 176.604 176.870 -0.060 0.000 1.013 527 L CA 0.308 55.111 54.840 -0.061 0.000 0.816 527 L CB 1.665 43.667 42.059 -0.094 0.000 1.236 527 L HN 0.785 nan 8.230 nan 0.000 0.419 528 S N 2.517 118.180 115.700 -0.060 0.000 2.720 528 S HA 0.469 4.958 4.470 0.032 0.000 0.287 528 S C 0.406 174.913 174.600 -0.156 0.000 1.168 528 S CA -0.173 57.965 58.200 -0.103 0.000 0.832 528 S CB 1.112 64.281 63.200 -0.053 0.000 1.166 528 S HN 0.665 nan 8.310 nan 0.000 0.493 529 E N 0.400 120.388 120.200 -0.354 0.000 2.418 529 E HA -0.154 4.215 4.350 0.032 0.000 0.197 529 E C 0.869 177.270 176.600 -0.332 0.000 1.026 529 E CA 1.037 57.200 56.400 -0.395 0.000 0.862 529 E CB -0.539 28.685 29.700 -0.794 0.000 0.799 529 E HN 0.760 nan 8.360 nan 0.000 0.518 530 H N 1.227 120.219 119.070 -0.131 0.000 2.399 530 H HA 0.437 5.010 4.556 0.029 0.000 0.300 530 H C 1.115 176.404 175.328 -0.064 0.000 1.048 530 H CA 1.203 57.197 56.048 -0.091 0.000 1.370 530 H CB 0.631 30.342 29.762 -0.085 0.000 1.428 530 H HN 0.339 nan 8.280 nan 0.000 0.534 531 A N 0.112 122.965 122.820 0.055 0.000 2.452 531 A HA 0.357 4.696 4.320 0.032 0.000 0.294 531 A C -2.016 175.565 177.584 -0.005 0.000 1.010 531 A CA -0.740 51.307 52.037 0.018 0.000 0.613 531 A CB 0.371 19.386 19.000 0.026 0.000 1.363 531 A HN 0.072 nan 8.150 nan 0.000 0.463 532 L N 1.082 122.298 121.223 -0.011 0.000 2.280 532 L HA 0.766 5.125 4.340 0.032 0.000 0.287 532 L C -0.286 176.576 176.870 -0.013 0.000 1.023 532 L CA 0.254 55.081 54.840 -0.022 0.000 0.819 532 L CB 1.311 43.354 42.059 -0.026 0.000 1.212 532 L HN 0.617 nan 8.230 nan 0.000 0.420 533 S N 2.672 118.362 115.700 -0.015 0.000 2.549 533 S HA 0.701 5.190 4.470 0.032 0.000 0.297 533 S C -0.296 174.296 174.600 -0.013 0.000 1.115 533 S CA -0.492 57.701 58.200 -0.012 0.000 1.059 533 S CB 1.725 64.918 63.200 -0.012 0.000 1.046 533 S HN 0.751 nan 8.310 nan 0.000 0.506 534 T N 0.722 115.270 114.554 -0.009 0.000 2.924 534 T HA 0.594 4.964 4.350 0.032 0.000 0.291 534 T C -0.009 174.686 174.700 -0.008 0.000 1.045 534 T CA 0.325 62.420 62.100 -0.008 0.000 1.015 534 T CB 0.950 69.816 68.868 -0.004 0.000 1.103 534 T HN 1.446 nan 8.240 nan 0.000 0.496 535 A N 1.566 124.382 122.820 -0.008 0.000 2.869 535 A HA -0.097 4.243 4.320 0.032 0.000 0.280 535 A C 0.249 177.828 177.584 -0.009 0.000 1.458 535 A CA 0.652 52.685 52.037 -0.007 0.000 0.776 535 A CB -2.562 16.435 19.000 -0.005 0.000 1.028 535 A HN 0.888 nan 8.150 nan 0.000 0.547 536 V N 0.492 120.399 119.914 -0.011 0.000 2.455 536 V HA 0.300 4.439 4.120 0.032 0.000 0.273 536 V C 0.837 176.924 176.094 -0.012 0.000 1.045 536 V CA 0.132 62.425 62.300 -0.012 0.000 0.976 536 V CB 1.511 33.325 31.823 -0.014 0.000 0.993 536 V HN 0.554 nan 8.190 nan 0.000 0.475 537 V N 6.347 126.254 119.914 -0.011 0.000 2.322 537 V HA 0.430 4.569 4.120 0.032 0.000 0.258 537 V C 0.947 177.034 176.094 -0.012 0.000 1.074 537 V CA -0.129 62.164 62.300 -0.011 0.000 0.909 537 V CB 0.162 31.979 31.823 -0.010 0.000 1.090 537 V HN 1.057 nan 8.190 nan 0.000 0.486 545 V N -0.875 119.033 119.914 -0.010 0.000 3.093 545 V HA 0.343 4.483 4.120 0.032 0.000 0.251 545 V C 0.254 176.342 176.094 -0.010 0.000 1.719 545 V CA 0.989 63.284 62.300 -0.010 0.000 1.026 545 V CB 1.323 33.140 31.823 -0.009 0.000 0.926 545 V HN 0.553 nan 8.190 nan 0.000 0.396 546 G N 0.367 109.160 108.800 -0.011 0.000 2.557 546 G HA2 0.575 4.554 3.960 0.032 0.000 0.310 546 G HA3 0.575 4.554 3.960 0.032 0.000 0.310 546 G C -1.880 173.012 174.900 -0.012 0.000 1.328 546 G CA -0.791 44.302 45.100 -0.011 0.000 0.945 546 G HN 0.064 nan 8.290 nan 0.000 0.494 547 P HA 0.010 nan 4.420 nan 0.000 0.216 547 P C 1.457 178.749 177.300 -0.014 0.000 1.153 547 P CA 1.876 64.967 63.100 -0.016 0.000 0.858 547 P CB 0.161 31.851 31.700 -0.018 0.000 0.789 548 G N -0.844 107.949 108.800 -0.012 0.000 2.782 548 G HA2 -0.220 3.759 3.960 0.032 0.000 0.228 548 G HA3 -0.220 3.759 3.960 0.032 0.000 0.228 548 G C -0.814 174.080 174.900 -0.009 0.000 1.372 548 G CA -0.699 44.395 45.100 -0.010 0.000 0.862 548 G HN 0.245 nan 8.290 nan 0.000 0.547 549 R N -1.095 119.401 120.500 -0.007 0.000 2.474 549 R HA 0.564 4.924 4.340 0.032 0.000 0.295 549 R C -0.053 176.244 176.300 -0.004 0.000 0.980 549 R CA -0.867 55.230 56.100 -0.005 0.000 0.934 549 R CB 1.940 32.239 30.300 -0.002 0.000 1.101 549 R HN 0.395 nan 8.270 nan 0.000 0.469 550 V N 4.779 124.691 119.914 -0.003 0.000 2.488 550 V HA 0.150 4.290 4.120 0.032 0.000 0.277 550 V C 0.392 176.488 176.094 0.003 0.000 1.046 550 V CA -0.225 62.075 62.300 -0.001 0.000 0.986 550 V CB 0.821 32.644 31.823 -0.000 0.000 0.989 550 V HN 0.499 nan 8.190 nan 0.000 0.475 551 L N 7.242 128.467 121.223 0.004 0.000 2.334 551 L HA 0.421 4.780 4.340 0.032 0.000 0.277 551 L C -2.208 174.669 176.870 0.012 0.000 1.075 551 L CA -1.745 53.100 54.840 0.008 0.000 0.804 551 L CB 1.168 43.231 42.059 0.006 0.000 1.174 551 L HN 0.441 nan 8.230 nan 0.000 0.438 552 P HA 0.111 nan 4.420 nan 0.000 0.276 552 P C -0.708 176.607 177.300 0.024 0.000 1.243 552 P CA -0.186 62.927 63.100 0.021 0.000 0.768 552 P CB 0.623 32.337 31.700 0.024 0.000 0.856 553 T N 0.399 114.966 114.554 0.022 0.000 3.305 553 T HA 0.339 4.709 4.350 0.032 0.000 0.348 553 T C -2.310 172.404 174.700 0.023 0.000 1.394 553 T CA -1.915 60.201 62.100 0.026 0.000 1.549 553 T CB 0.828 69.708 68.868 0.019 0.000 0.962 553 T HN 0.023 nan 8.240 nan 0.000 0.609 554 P HA -0.016 nan 4.420 nan 0.000 0.216 554 P C 0.883 178.209 177.300 0.044 0.000 1.150 554 P CA 1.255 64.380 63.100 0.041 0.000 0.837 554 P CB 0.159 31.891 31.700 0.055 0.000 0.786 555 T N -5.360 109.221 114.554 0.045 0.000 2.887 555 T HA 0.323 4.692 4.350 0.032 0.000 0.292 555 T C 0.847 175.594 174.700 0.077 0.000 1.087 555 T CA -0.820 61.308 62.100 0.046 0.000 1.009 555 T CB 1.705 70.595 68.868 0.037 0.000 1.203 555 T HN -0.126 nan 8.240 nan 0.000 0.518 556 E N 0.318 120.587 120.200 0.115 0.000 2.118 556 E HA -0.147 4.222 4.350 0.032 0.000 0.195 556 E C 1.866 178.748 176.600 0.469 0.000 0.992 556 E CA 1.163 57.732 56.400 0.282 0.000 0.804 556 E CB -0.103 29.831 29.700 0.391 0.000 0.741 556 E HN 0.606 nan 8.360 nan 0.000 0.458 557 K N 0.772 121.338 120.400 0.276 0.000 2.152 557 K HA -0.168 4.171 4.320 0.032 0.000 0.206 557 K C 1.700 178.456 176.600 0.259 0.000 1.048 557 K CA 1.289 57.705 56.287 0.215 0.000 0.933 557 K CB -0.032 32.366 32.500 -0.170 0.000 0.721 557 K HN 0.150 nan 8.250 nan 0.000 0.447 558 D N 0.541 121.044 120.400 0.171 0.000 2.117 558 D HA -0.126 4.533 4.640 0.032 0.000 0.197 558 D C 2.013 178.403 176.300 0.149 0.000 0.987 558 D CA 1.085 55.162 54.000 0.128 0.000 0.829 558 D CB -0.066 40.781 40.800 0.078 0.000 0.961 558 D HN -0.024 nan 8.370 nan 0.000 0.460 559 V N 0.972 120.986 119.914 0.168 0.000 2.295 559 V HA -0.243 3.896 4.120 0.032 0.000 0.246 559 V C 2.241 178.377 176.094 0.070 0.000 1.049 559 V CA 1.404 63.745 62.300 0.068 0.000 1.024 559 V CB -0.691 31.118 31.823 -0.022 0.000 0.648 559 V HN 0.043 nan 8.190 nan 0.000 0.447 560 F N 0.331 120.344 119.950 0.105 0.000 2.102 560 F HA -0.140 4.406 4.527 0.032 0.000 0.298 560 F C 2.614 178.465 175.800 0.085 0.000 1.105 560 F CA 2.073 60.139 58.000 0.109 0.000 1.239 560 F CB -0.614 38.496 39.000 0.183 0.000 0.991 560 F HN -0.025 nan 8.300 nan 0.000 0.474 561 R N 0.877 121.553 120.500 0.294 0.000 2.082 561 R HA -0.188 4.171 4.340 0.032 0.000 0.234 561 R C 2.168 178.534 176.300 0.109 0.000 1.136 561 R CA 1.777 57.978 56.100 0.169 0.000 0.935 561 R CB -0.744 29.633 30.300 0.127 0.000 0.842 561 R HN 0.293 nan 8.270 nan 0.000 0.430 562 L N 0.708 121.983 121.223 0.086 0.000 2.187 562 L HA -0.170 4.190 4.340 0.032 0.000 0.213 562 L C 2.018 178.909 176.870 0.034 0.000 1.100 562 L CA 0.910 55.779 54.840 0.048 0.000 0.765 562 L CB -0.172 41.906 42.059 0.032 0.000 0.904 562 L HN 0.330 nan 8.230 nan 0.000 0.437 563 L N -0.417 120.828 121.223 0.036 0.000 2.592 563 L HA 0.173 4.533 4.340 0.032 0.000 0.227 563 L C 1.148 178.044 176.870 0.043 0.000 1.127 563 L CA 0.195 55.042 54.840 0.012 0.000 0.884 563 L CB -0.382 41.653 42.059 -0.040 0.000 1.065 563 L HN 0.422 nan 8.230 nan 0.000 0.457 564 G N 1.423 110.265 108.800 0.071 0.000 2.314 564 G HA2 -0.267 3.713 3.960 0.032 0.000 0.292 564 G HA3 -0.267 3.713 3.960 0.032 0.000 0.292 564 G C -0.306 174.657 174.900 0.105 0.000 1.059 564 G CA 0.075 45.222 45.100 0.077 0.000 0.982 564 G HN 0.266 nan 8.290 nan 0.000 0.505 565 L N 0.258 121.580 121.223 0.164 0.000 2.388 565 L HA 0.581 4.940 4.340 0.032 0.000 0.264 565 L C -1.937 175.093 176.870 0.267 0.000 0.998 565 L CA -2.487 52.487 54.840 0.222 0.000 0.817 565 L CB 2.710 44.939 42.059 0.283 0.000 1.338 565 L HN -0.015 nan 8.230 nan 0.000 0.414 566 P HA 0.012 nan 4.420 nan 0.000 0.276 566 P C -1.018 176.336 177.300 0.089 0.000 1.230 566 P CA -0.167 63.019 63.100 0.143 0.000 0.776 566 P CB 0.550 32.312 31.700 0.104 0.000 0.888 567 Y N 4.298 124.480 120.300 -0.197 0.000 2.702 567 Y HA 0.042 4.611 4.550 0.032 0.000 0.336 567 Y C 0.427 176.008 175.900 -0.533 0.000 1.235 567 Y CA 0.459 58.144 58.100 -0.692 0.000 1.492 567 Y CB 0.597 38.759 38.460 -0.496 0.000 1.308 567 Y HN 0.311 nan 8.280 nan 0.000 0.589 568 R N 4.942 124.548 120.500 -1.489 0.000 2.451 568 R HA 0.198 4.558 4.340 0.032 0.000 0.307 568 R C -0.783 174.964 176.300 -0.922 0.000 0.965 568 R CA -0.971 54.677 56.100 -0.753 0.000 0.865 568 R CB 1.282 31.453 30.300 -0.215 0.000 1.174 568 R HN 0.650 nan 8.270 nan 0.000 0.455 569 E N 3.054 122.946 120.200 -0.514 0.000 2.436 569 E HA -0.054 4.316 4.350 0.032 0.000 0.262 569 E C -1.644 174.784 176.600 -0.287 0.000 1.063 569 E CA -1.501 54.726 56.400 -0.288 0.000 0.944 569 E CB 0.344 29.995 29.700 -0.082 0.000 0.950 569 E HN 0.304 nan 8.360 nan 0.000 0.444 570 P HA -0.217 nan 4.420 nan 0.000 0.216 570 P C 1.008 178.189 177.300 -0.199 0.000 1.154 570 P CA 2.386 65.363 63.100 -0.206 0.000 0.865 570 P CB 0.123 31.752 31.700 -0.118 0.000 0.789 571 A N -0.717 122.021 122.820 -0.137 0.000 2.070 571 A HA -0.180 4.159 4.320 0.032 0.000 0.220 571 A C 1.878 179.413 177.584 -0.082 0.000 1.159 571 A CA 1.573 53.550 52.037 -0.101 0.000 0.656 571 A CB -0.936 18.021 19.000 -0.072 0.000 0.800 571 A HN 0.089 nan 8.150 nan 0.000 0.453 572 E N -0.778 119.357 120.200 -0.109 0.000 2.444 572 E HA 0.164 4.534 4.350 0.032 0.000 0.191 572 E C 1.226 177.798 176.600 -0.046 0.000 1.041 572 E CA 0.098 56.474 56.400 -0.039 0.000 0.883 572 E CB 0.090 29.770 29.700 -0.033 0.000 1.024 572 E HN 0.594 nan 8.360 nan 0.000 0.470 573 R N -0.185 120.128 120.500 -0.311 0.000 2.397 573 R HA 0.122 4.481 4.340 0.032 0.000 0.241 573 R C -0.025 175.972 176.300 -0.506 0.000 0.914 573 R CA -0.108 55.528 56.100 -0.774 0.000 1.071 573 R CB 0.442 29.868 30.300 -1.456 0.000 1.116 573 R HN -0.055 nan 8.270 nan 0.000 0.524 574 D N 0.882 121.234 120.400 -0.079 0.000 2.402 574 D HA -0.009 4.651 4.640 0.032 0.000 0.235 574 D C -0.587 175.969 176.300 0.427 0.000 1.226 574 D CA -0.014 54.028 54.000 0.069 0.000 0.918 574 D CB 0.270 41.096 40.800 0.042 0.000 1.043 574 D HN -0.001 nan 8.370 nan 0.000 0.506 575 W N 0.000 121.357 121.300 0.095 0.000 2.388 575 W HA 0.000 4.680 4.660 0.034 0.000 0.303 575 W CA 0.000 57.427 57.345 0.137 0.000 1.226 575 W CB 0.000 29.568 29.460 0.180 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535