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 1j3i_1_D DATA FIRST_RESID 281 DATA SEQUENCE DDDDEEEDDF VYFNFNKEKE EKNKNSIHPN DFQIYNSLKY KYHPEYQYLN DATA SEQUENCE IIYDIMMNGN KQSDRTGVGV LSKFGYIMKF DLSQYFPLLT TKKLFLRGII DATA SEQUENCE EELLWFIRGE TNGNTLLNKN VRIWEANGTR EFLDNRKLFH REVNDLGPIY DATA SEQUENCE GFQWRHFGAE YTNMYDNYEN KGVDQLKNII NLIKNDPTSR RILLCAWNVK DATA SEQUENCE DLDQMALPPC HILCQFYVFD GKLSCIMYQR SCDLGLGVPF NIASYSIFTH DATA SEQUENCE MIAQVCNLQP AQFIHVLGNA HVYNNHIDSL KIQLNRIPYP FPTLKLNPDI DATA SEQUENCE KNIEDFTISD FTIQNYVHHE KISMDMAA 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 281 D HA 0.000 nan 4.640 nan 0.000 0.175 281 D C 0.000 176.294 176.300 -0.009 0.000 2.045 281 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 281 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 282 D N 0.609 121.003 120.400 -0.010 0.000 2.317 282 D HA 0.361 5.029 4.640 0.046 0.000 0.234 282 D C -0.681 175.610 176.300 -0.014 0.000 1.112 282 D CA -0.128 53.864 54.000 -0.013 0.000 0.840 282 D CB 1.644 42.436 40.800 -0.013 0.000 1.078 282 D HN -0.030 nan 8.370 nan 0.000 0.486 283 D N 2.541 122.930 120.400 -0.019 0.000 2.863 283 D HA 0.066 4.734 4.640 0.046 0.000 0.245 283 D C 0.509 176.793 176.300 -0.027 0.000 1.211 283 D CA -0.463 53.525 54.000 -0.020 0.000 0.888 283 D CB 2.769 43.557 40.800 -0.019 0.000 1.483 283 D HN 0.357 nan 8.370 nan 0.000 0.533 284 D N 1.556 121.942 120.400 -0.025 0.000 2.087 284 D HA -0.131 4.537 4.640 0.046 0.000 0.201 284 D C 1.136 177.412 176.300 -0.039 0.000 0.980 284 D CA 0.961 54.943 54.000 -0.029 0.000 0.849 284 D CB 0.495 41.282 40.800 -0.022 0.000 1.001 284 D HN 0.561 nan 8.370 nan 0.000 0.452 285 E N 0.533 120.712 120.200 -0.035 0.000 2.533 285 E HA -0.101 4.276 4.350 0.046 0.000 0.201 285 E C 1.100 177.654 176.600 -0.077 0.000 1.097 285 E CA 0.311 56.681 56.400 -0.049 0.000 0.887 285 E CB -0.352 29.333 29.700 -0.024 0.000 0.855 285 E HN 0.474 nan 8.360 nan 0.000 0.540 286 E N 1.037 121.198 120.200 -0.065 0.000 2.511 286 E HA -0.080 4.298 4.350 0.046 0.000 0.196 286 E C 1.123 177.668 176.600 -0.092 0.000 1.066 286 E CA 0.260 56.614 56.400 -0.076 0.000 0.871 286 E CB 0.129 29.799 29.700 -0.050 0.000 0.863 286 E HN 0.476 nan 8.360 nan 0.000 0.520 287 E N 0.637 120.781 120.200 -0.093 0.000 2.170 287 E HA -0.110 4.267 4.350 0.046 0.000 0.191 287 E C 1.237 177.766 176.600 -0.119 0.000 0.981 287 E CA 0.477 56.830 56.400 -0.078 0.000 0.830 287 E CB 0.214 29.869 29.700 -0.075 0.000 0.775 287 E HN 0.130 nan 8.360 nan 0.000 0.470 288 D N 1.083 121.339 120.400 -0.239 0.000 2.178 288 D HA -0.136 4.531 4.640 0.046 0.000 0.202 288 D C 1.298 177.008 176.300 -0.983 0.000 0.974 288 D CA 0.874 54.558 54.000 -0.527 0.000 0.841 288 D CB -0.201 40.322 40.800 -0.461 0.000 0.953 288 D HN 0.079 nan 8.370 nan 0.000 0.478 289 D N -0.276 119.762 120.400 -0.603 0.000 2.149 289 D HA -0.150 4.518 4.640 0.046 0.000 0.198 289 D C 1.731 177.766 176.300 -0.443 0.000 0.990 289 D CA 0.372 54.058 54.000 -0.524 0.000 0.839 289 D CB -0.378 40.229 40.800 -0.322 0.000 0.948 289 D HN 0.202 nan 8.370 nan 0.000 0.460 290 F N 1.143 120.883 119.950 -0.350 0.000 2.113 290 F HA -0.187 4.367 4.527 0.046 0.000 0.297 290 F C 2.164 177.913 175.800 -0.086 0.000 1.103 290 F CA 0.936 58.842 58.000 -0.157 0.000 1.248 290 F CB -0.259 38.682 39.000 -0.097 0.000 0.999 290 F HN -0.209 nan 8.300 nan 0.000 0.475 291 V N -0.291 119.547 119.914 -0.127 0.000 2.407 291 V HA -0.325 3.822 4.120 0.046 0.000 0.248 291 V C 2.211 178.306 176.094 0.002 0.000 1.055 291 V CA 1.863 64.104 62.300 -0.098 0.000 1.049 291 V CB -1.090 30.681 31.823 -0.086 0.000 0.662 291 V HN 0.343 nan 8.190 nan 0.000 0.455 292 Y N -1.359 118.926 120.300 -0.025 0.000 2.181 292 Y HA -0.111 4.467 4.550 0.046 0.000 0.288 292 Y C 2.279 178.306 175.900 0.211 0.000 1.146 292 Y CA 0.423 58.532 58.100 0.015 0.000 1.164 292 Y CB -1.155 37.246 38.460 -0.097 0.000 0.982 292 Y HN 0.203 nan 8.280 nan 0.000 0.515 293 F N 0.299 120.309 119.950 0.100 0.000 2.641 293 F HA -0.102 4.452 4.527 0.046 0.000 0.298 293 F C 1.423 177.272 175.800 0.082 0.000 1.146 293 F CA 0.537 58.586 58.000 0.081 0.000 1.464 293 F CB -0.695 38.283 39.000 -0.037 0.000 1.101 293 F HN 0.215 nan 8.300 nan 0.000 0.585 294 N N -0.371 118.444 118.700 0.191 0.000 2.203 294 N HA -0.042 4.726 4.740 0.046 0.000 0.207 294 N C 1.694 177.269 175.510 0.109 0.000 1.130 294 N CA 0.043 53.116 53.050 0.040 0.000 0.861 294 N CB -0.080 38.330 38.487 -0.128 0.000 1.005 294 N HN 0.271 nan 8.380 nan 0.000 0.507 295 F N 1.051 121.024 119.950 0.039 0.000 2.287 295 F HA -0.079 4.475 4.527 0.046 0.000 0.301 295 F C 1.091 176.901 175.800 0.017 0.000 1.069 295 F CA 0.845 58.870 58.000 0.042 0.000 1.372 295 F CB -0.802 38.236 39.000 0.063 0.000 1.056 295 F HN -0.145 nan 8.300 nan 0.000 0.523 296 N N 0.177 118.325 118.700 -0.919 0.000 2.321 296 N HA 0.056 4.823 4.740 0.046 0.000 0.242 296 N C -0.627 174.677 175.510 -0.343 0.000 1.141 296 N CA -0.164 52.419 53.050 -0.779 0.000 0.864 296 N CB -0.019 37.820 38.487 -1.080 0.000 1.100 296 N HN -0.014 nan 8.380 nan 0.000 0.510 297 K N 0.938 121.215 120.400 -0.204 0.000 2.185 297 K HA 0.166 4.514 4.320 0.046 0.000 0.271 297 K C 0.180 176.731 176.600 -0.082 0.000 1.013 297 K CA -0.196 56.023 56.287 -0.114 0.000 0.943 297 K CB 0.802 33.263 32.500 -0.064 0.000 0.998 297 K HN 0.334 nan 8.250 nan 0.000 0.468 298 E N 1.337 121.500 120.200 -0.063 0.000 2.422 298 E HA -0.055 4.323 4.350 0.046 0.000 0.260 298 E C 0.495 177.079 176.600 -0.025 0.000 1.108 298 E CA 0.152 56.526 56.400 -0.045 0.000 0.943 298 E CB 0.381 30.058 29.700 -0.037 0.000 0.961 298 E HN 0.457 nan 8.360 nan 0.000 0.443 299 K N 0.252 120.640 120.400 -0.020 0.000 2.562 299 K HA 0.195 4.543 4.320 0.046 0.000 0.201 299 K C -0.106 176.490 176.600 -0.007 0.000 1.131 299 K CA -0.336 55.946 56.287 -0.008 0.000 1.059 299 K CB 0.546 33.043 32.500 -0.004 0.000 0.913 299 K HN 0.277 nan 8.250 nan 0.000 0.563 300 E N 1.702 121.894 120.200 -0.013 0.000 2.470 300 E HA -0.116 4.262 4.350 0.046 0.000 0.258 300 E C 0.532 177.125 176.600 -0.011 0.000 1.295 300 E CA 0.815 57.207 56.400 -0.013 0.000 1.032 300 E CB 0.500 30.189 29.700 -0.018 0.000 0.980 300 E HN 0.512 nan 8.360 nan 0.000 0.500 301 E N 0.319 120.511 120.200 -0.015 0.000 2.332 301 E HA -0.019 4.358 4.350 0.046 0.000 0.202 301 E C -0.192 176.391 176.600 -0.028 0.000 0.877 301 E CA -0.093 56.297 56.400 -0.017 0.000 0.979 301 E CB -0.023 29.668 29.700 -0.015 0.000 0.969 301 E HN 0.259 nan 8.360 nan 0.000 0.495 302 K N 2.144 122.525 120.400 -0.032 0.000 2.315 302 K HA 0.175 4.523 4.320 0.046 0.000 0.291 302 K C -0.167 176.410 176.600 -0.038 0.000 1.074 302 K CA -0.554 55.707 56.287 -0.044 0.000 0.936 302 K CB 0.497 32.973 32.500 -0.040 0.000 1.049 302 K HN -0.120 nan 8.250 nan 0.000 0.471 303 N N 3.520 122.196 118.700 -0.040 0.000 2.492 303 N HA -0.035 4.733 4.740 0.046 0.000 0.262 303 N C 0.271 175.756 175.510 -0.042 0.000 1.202 303 N CA 0.185 53.215 53.050 -0.034 0.000 0.926 303 N CB 0.705 39.173 38.487 -0.032 0.000 1.078 303 N HN 0.626 nan 8.380 nan 0.000 0.454 304 K N 1.926 122.303 120.400 -0.038 0.000 2.054 304 K HA -0.271 4.077 4.320 0.046 0.000 0.227 304 K C 0.512 177.089 176.600 -0.038 0.000 1.019 304 K CA 2.061 58.326 56.287 -0.037 0.000 0.978 304 K CB -0.285 32.194 32.500 -0.035 0.000 0.782 304 K HN 0.629 nan 8.250 nan 0.000 0.454 305 N N 1.287 119.964 118.700 -0.039 0.000 2.441 305 N HA 0.003 4.770 4.740 0.046 0.000 0.225 305 N C -0.654 174.833 175.510 -0.039 0.000 1.208 305 N CA 0.888 53.918 53.050 -0.033 0.000 0.847 305 N CB 0.391 38.862 38.487 -0.025 0.000 1.121 305 N HN 0.352 nan 8.380 nan 0.000 0.479 306 S N -0.881 114.780 115.700 -0.065 0.000 3.628 306 S HA -0.219 4.279 4.470 0.046 0.000 0.373 306 S C -0.023 174.483 174.600 -0.157 0.000 0.968 306 S CA 0.260 58.393 58.200 -0.112 0.000 1.215 306 S CB -2.551 60.608 63.200 -0.068 0.000 0.912 306 S HN 0.441 nan 8.310 nan 0.000 0.495 307 I N 1.848 122.330 120.570 -0.147 0.000 2.377 307 I HA 0.415 4.612 4.170 0.046 0.000 0.293 307 I C 0.498 176.505 176.117 -0.182 0.000 0.987 307 I CA -0.941 60.302 61.300 -0.094 0.000 1.185 307 I CB 1.152 39.177 38.000 0.041 0.000 1.341 307 I HN 0.374 nan 8.210 nan 0.000 0.455 308 H N 6.842 125.885 119.070 -0.044 0.000 2.610 308 H HA 0.172 4.756 4.556 0.046 0.000 0.336 308 H C -1.773 173.546 175.328 -0.015 0.000 1.087 308 H CA -1.720 54.308 56.048 -0.034 0.000 1.405 308 H CB 0.292 30.020 29.762 -0.056 0.000 1.460 308 H HN 0.330 nan 8.280 nan 0.000 0.538 309 P HA -0.209 nan 4.420 nan 0.000 0.218 309 P C 0.390 177.758 177.300 0.113 0.000 1.147 309 P CA 1.364 64.533 63.100 0.114 0.000 0.827 309 P CB 0.289 32.039 31.700 0.083 0.000 0.778 310 N N -1.530 117.214 118.700 0.073 0.000 2.230 310 N HA 0.001 4.769 4.740 0.046 0.000 0.202 310 N C 0.633 176.116 175.510 -0.044 0.000 1.119 310 N CA 0.239 53.309 53.050 0.033 0.000 0.851 310 N CB -0.088 38.409 38.487 0.015 0.000 0.990 310 N HN 0.157 nan 8.380 nan 0.000 0.497 311 D N -0.020 120.291 120.400 -0.148 0.000 2.219 311 D HA -0.047 4.621 4.640 0.046 0.000 0.205 311 D C 0.079 176.038 176.300 -0.568 0.000 0.970 311 D CA 0.944 54.681 54.000 -0.440 0.000 0.851 311 D CB 0.093 40.464 40.800 -0.716 0.000 0.943 311 D HN 0.227 nan 8.370 nan 0.000 0.488 312 F N 0.583 120.606 119.950 0.121 0.000 2.831 312 F HA 0.282 4.836 4.527 0.045 0.000 0.355 312 F C 1.667 177.556 175.800 0.148 0.000 1.341 312 F CA -0.631 57.463 58.000 0.157 0.000 1.201 312 F CB 0.001 39.160 39.000 0.266 0.000 1.058 312 F HN -0.255 nan 8.300 nan 0.000 0.514 313 Q N 0.661 120.569 119.800 0.181 0.000 2.030 313 Q HA -0.165 4.203 4.340 0.046 0.000 0.204 313 Q C 2.148 178.209 176.000 0.103 0.000 0.986 313 Q CA 2.116 57.989 55.803 0.118 0.000 0.843 313 Q CB 0.037 28.808 28.738 0.055 0.000 0.904 313 Q HN 0.563 nan 8.270 nan 0.000 0.420 314 I N -0.480 120.153 120.570 0.104 0.000 2.202 314 I HA -0.278 3.920 4.170 0.046 0.000 0.242 314 I C 2.216 178.380 176.117 0.079 0.000 1.091 314 I CA 1.145 62.486 61.300 0.068 0.000 1.368 314 I CB -0.460 37.575 38.000 0.058 0.000 1.058 314 I HN 0.334 nan 8.210 nan 0.000 0.410 315 Y N 2.326 122.647 120.300 0.035 0.000 2.114 315 Y HA -0.316 4.262 4.550 0.046 0.000 0.282 315 Y C 2.314 178.145 175.900 -0.115 0.000 1.165 315 Y CA 1.890 59.983 58.100 -0.012 0.000 1.148 315 Y CB -0.360 38.114 38.460 0.025 0.000 0.972 315 Y HN 0.186 nan 8.280 nan 0.000 0.504 316 N N -0.310 118.395 118.700 0.009 0.000 2.494 316 N HA -0.093 4.674 4.740 0.046 0.000 0.182 316 N C 1.959 177.375 175.510 -0.155 0.000 1.076 316 N CA 1.054 54.026 53.050 -0.130 0.000 0.908 316 N CB -0.228 38.296 38.487 0.062 0.000 0.967 316 N HN 0.563 nan 8.380 nan 0.000 0.449 317 S N 0.216 115.849 115.700 -0.112 0.000 2.414 317 S HA 0.039 4.537 4.470 0.046 0.000 0.227 317 S C 1.035 175.523 174.600 -0.187 0.000 1.022 317 S CA -0.005 58.126 58.200 -0.116 0.000 0.958 317 S CB -0.305 62.856 63.200 -0.065 0.000 0.797 317 S HN 0.121 nan 8.310 nan 0.000 0.493 318 L N 1.579 122.652 121.223 -0.250 0.000 2.483 318 L HA 0.238 4.605 4.340 0.046 0.000 0.276 318 L C 1.588 178.224 176.870 -0.391 0.000 1.213 318 L CA -0.376 54.280 54.840 -0.307 0.000 0.843 318 L CB 0.418 42.257 42.059 -0.367 0.000 1.107 318 L HN 0.182 nan 8.230 nan 0.000 0.487 319 K N 2.195 122.338 120.400 -0.429 0.000 2.108 319 K HA 0.042 4.390 4.320 0.046 0.000 0.204 319 K C -0.397 175.723 176.600 -0.800 0.000 1.036 319 K CA 1.109 57.014 56.287 -0.636 0.000 0.965 319 K CB 0.142 32.193 32.500 -0.748 0.000 0.804 319 K HN 0.375 nan 8.250 nan 0.000 0.454 320 Y N 1.180 121.214 120.300 -0.443 0.000 2.328 320 Y HA 0.420 4.998 4.550 0.045 0.000 0.333 320 Y C -0.817 174.630 175.900 -0.756 0.000 0.958 320 Y CA -0.886 56.776 58.100 -0.731 0.000 1.167 320 Y CB 1.799 39.759 38.460 -0.834 0.000 1.151 320 Y HN -0.165 nan 8.280 nan 0.000 0.470 321 K N 3.992 124.002 120.400 -0.651 0.000 2.533 321 K HA 0.249 4.596 4.320 0.046 0.000 0.207 321 K C -0.717 175.766 176.600 -0.195 0.000 1.052 321 K CA -0.336 55.539 56.287 -0.686 0.000 1.030 321 K CB 0.368 32.036 32.500 -1.388 0.000 1.522 321 K HN 0.629 nan 8.250 nan 0.000 0.543 322 Y N -0.398 119.914 120.300 0.019 0.000 2.457 322 Y HA 0.022 4.599 4.550 0.046 0.000 0.263 322 Y C 0.994 176.986 175.900 0.154 0.000 1.164 322 Y CA -0.504 57.642 58.100 0.077 0.000 1.274 322 Y CB -0.471 38.007 38.460 0.029 0.000 1.097 322 Y HN 0.477 nan 8.280 nan 0.000 0.523 323 H N 3.069 122.319 119.070 0.299 0.000 2.964 323 H HA 0.011 4.595 4.556 0.047 0.000 0.328 323 H C -1.773 173.662 175.328 0.178 0.000 1.030 323 H CA -1.454 54.687 56.048 0.155 0.000 1.445 323 H CB 1.488 31.296 29.762 0.077 0.000 1.449 323 H HN 0.037 nan 8.280 nan 0.000 0.581 324 P HA -0.168 nan 4.420 nan 0.000 0.217 324 P C 1.225 178.860 177.300 0.558 0.000 1.148 324 P CA 1.563 64.859 63.100 0.327 0.000 0.828 324 P CB 0.159 32.074 31.700 0.359 0.000 0.783 325 E N -1.576 118.982 120.200 0.596 0.000 2.265 325 E HA -0.217 4.161 4.350 0.046 0.000 0.196 325 E C 1.229 177.937 176.600 0.181 0.000 0.996 325 E CA 0.742 57.370 56.400 0.380 0.000 0.832 325 E CB -0.439 29.241 29.700 -0.033 0.000 0.756 325 E HN 0.264 nan 8.360 nan 0.000 0.491 326 Y N 0.952 121.414 120.300 0.271 0.000 2.497 326 Y HA -0.144 4.435 4.550 0.048 0.000 0.292 326 Y C 2.138 178.138 175.900 0.166 0.000 1.137 326 Y CA 1.147 59.356 58.100 0.181 0.000 1.285 326 Y CB -0.057 38.475 38.460 0.121 0.000 0.991 326 Y HN 0.150 nan 8.280 nan 0.000 0.556 327 Q N -1.609 118.371 119.800 0.300 0.000 2.119 327 Q HA -0.248 4.120 4.340 0.046 0.000 0.201 327 Q C 1.809 177.900 176.000 0.152 0.000 0.972 327 Q CA 1.838 57.747 55.803 0.176 0.000 0.847 327 Q CB -0.427 28.357 28.738 0.076 0.000 0.903 327 Q HN 0.648 nan 8.270 nan 0.000 0.433 328 Y N 1.149 121.528 120.300 0.131 0.000 2.153 328 Y HA -0.142 4.435 4.550 0.045 0.000 0.289 328 Y C 1.826 177.726 175.900 -0.000 0.000 1.127 328 Y CA 1.201 59.338 58.100 0.063 0.000 1.131 328 Y CB -0.310 38.223 38.460 0.121 0.000 0.995 328 Y HN -0.044 nan 8.280 nan 0.000 0.505 329 L N 0.510 121.702 121.223 -0.053 0.000 2.042 329 L HA -0.275 4.093 4.340 0.046 0.000 0.210 329 L C 2.060 178.885 176.870 -0.076 0.000 1.076 329 L CA 1.535 56.292 54.840 -0.139 0.000 0.749 329 L CB -0.742 41.331 42.059 0.024 0.000 0.893 329 L HN 0.302 nan 8.230 nan 0.000 0.432 330 N N 0.258 119.009 118.700 0.086 0.000 2.244 330 N HA -0.109 4.659 4.740 0.046 0.000 0.183 330 N C 1.881 177.360 175.510 -0.052 0.000 1.016 330 N CA 1.176 54.291 53.050 0.109 0.000 0.866 330 N CB -0.165 38.412 38.487 0.151 0.000 0.980 330 N HN 0.340 nan 8.380 nan 0.000 0.430 331 I N 0.741 121.176 120.570 -0.225 0.000 2.315 331 I HA -0.182 4.016 4.170 0.046 0.000 0.248 331 I C 1.947 177.827 176.117 -0.395 0.000 1.117 331 I CA 0.757 61.774 61.300 -0.472 0.000 1.404 331 I CB -0.061 37.515 38.000 -0.706 0.000 1.071 331 I HN 0.053 nan 8.210 nan 0.000 0.419 332 I N -0.395 119.940 120.570 -0.392 0.000 2.179 332 I HA -0.345 3.853 4.170 0.046 0.000 0.242 332 I C 2.589 178.561 176.117 -0.241 0.000 1.088 332 I CA 1.571 62.672 61.300 -0.332 0.000 1.357 332 I CB -0.449 37.305 38.000 -0.409 0.000 1.051 332 I HN 0.220 nan 8.210 nan 0.000 0.409 333 Y N 1.765 121.817 120.300 -0.412 0.000 2.181 333 Y HA -0.348 4.229 4.550 0.045 0.000 0.288 333 Y C 2.179 177.901 175.900 -0.297 0.000 1.146 333 Y CA 2.189 59.977 58.100 -0.520 0.000 1.164 333 Y CB -0.335 37.724 38.460 -0.667 0.000 0.982 333 Y HN 0.218 nan 8.280 nan 0.000 0.515 334 D N -0.155 120.195 120.400 -0.083 0.000 2.117 334 D HA -0.203 4.465 4.640 0.046 0.000 0.197 334 D C 2.076 178.324 176.300 -0.086 0.000 0.987 334 D CA 1.918 55.886 54.000 -0.054 0.000 0.829 334 D CB -0.314 40.536 40.800 0.083 0.000 0.961 334 D HN 0.483 nan 8.370 nan 0.000 0.460 335 I N -0.282 120.236 120.570 -0.087 0.000 2.202 335 I HA -0.246 3.952 4.170 0.046 0.000 0.242 335 I C 2.535 178.596 176.117 -0.093 0.000 1.091 335 I CA 0.759 62.032 61.300 -0.045 0.000 1.368 335 I CB -0.239 37.734 38.000 -0.045 0.000 1.058 335 I HN 0.103 nan 8.210 nan 0.000 0.410 336 M N -0.417 119.093 119.600 -0.151 0.000 2.080 336 M HA -0.256 4.252 4.480 0.046 0.000 0.260 336 M C 2.339 178.542 176.300 -0.162 0.000 1.068 336 M CA 1.811 57.036 55.300 -0.126 0.000 1.109 336 M CB -0.219 32.322 32.600 -0.097 0.000 1.342 336 M HN 0.226 nan 8.290 nan 0.000 0.405 337 M N -0.635 118.776 119.600 -0.314 0.000 2.236 337 M HA -0.067 4.441 4.480 0.046 0.000 0.266 337 M C 1.015 177.231 176.300 -0.141 0.000 1.070 337 M CA 1.382 56.517 55.300 -0.275 0.000 1.137 337 M CB -0.927 31.392 32.600 -0.468 0.000 1.378 337 M HN 0.296 nan 8.290 nan 0.000 0.426 338 N N -0.197 118.437 118.700 -0.109 0.000 2.159 338 N HA 0.146 4.914 4.740 0.046 0.000 0.217 338 N C 0.832 176.326 175.510 -0.027 0.000 1.223 338 N CA 0.130 53.149 53.050 -0.051 0.000 0.896 338 N CB 0.818 39.288 38.487 -0.028 0.000 1.064 338 N HN 0.204 nan 8.380 nan 0.000 0.518 339 G N 1.078 109.862 108.800 -0.027 0.000 2.720 339 G HA2 0.001 3.988 3.960 0.046 0.000 0.237 339 G HA3 0.001 3.988 3.960 0.046 0.000 0.237 339 G C 0.115 175.007 174.900 -0.014 0.000 1.239 339 G CA -0.109 44.987 45.100 -0.006 0.000 0.847 339 G HN 0.113 nan 8.290 nan 0.000 0.593 340 N N 0.247 118.942 118.700 -0.009 0.000 2.430 340 N HA 0.214 4.982 4.740 0.046 0.000 0.292 340 N C -0.380 175.115 175.510 -0.025 0.000 1.051 340 N CA -0.374 52.664 53.050 -0.021 0.000 0.917 340 N CB 2.033 40.505 38.487 -0.026 0.000 1.164 340 N HN 0.397 nan 8.380 nan 0.000 0.484 341 K N 2.054 122.439 120.400 -0.026 0.000 2.297 341 K HA 0.221 4.569 4.320 0.046 0.000 0.286 341 K C -0.106 176.475 176.600 -0.032 0.000 1.053 341 K CA -0.020 56.251 56.287 -0.026 0.000 0.940 341 K CB 0.742 33.230 32.500 -0.021 0.000 1.019 341 K HN 0.421 nan 8.250 nan 0.000 0.475 342 Q N 0.802 120.578 119.800 -0.039 0.000 2.418 342 Q HA 0.237 4.604 4.340 0.046 0.000 0.282 342 Q C -0.940 175.035 176.000 -0.042 0.000 1.044 342 Q CA -0.881 54.895 55.803 -0.045 0.000 0.813 342 Q CB 2.311 31.012 28.738 -0.060 0.000 1.428 342 Q HN 0.754 nan 8.270 nan 0.000 0.402 343 S N 0.379 116.059 115.700 -0.034 0.000 2.652 343 S HA 0.594 5.092 4.470 0.046 0.000 0.270 343 S C -0.563 174.019 174.600 -0.029 0.000 1.243 343 S CA -0.547 57.641 58.200 -0.020 0.000 0.999 343 S CB 1.185 64.377 63.200 -0.015 0.000 0.973 343 S HN 0.671 nan 8.310 nan 0.000 0.544 344 D N -0.712 119.684 120.400 -0.007 0.000 2.579 344 D HA 0.250 4.918 4.640 0.046 0.000 0.257 344 D C 0.632 176.941 176.300 0.014 0.000 1.176 344 D CA -1.000 52.996 54.000 -0.007 0.000 0.914 344 D CB 1.280 42.078 40.800 -0.003 0.000 1.431 344 D HN 0.559 nan 8.370 nan 0.000 0.454 345 R N -0.601 119.908 120.500 0.016 0.000 2.204 345 R HA -0.183 4.185 4.340 0.046 0.000 0.253 345 R C 1.662 177.973 176.300 0.017 0.000 1.172 345 R CA 2.510 58.620 56.100 0.016 0.000 0.994 345 R CB -0.400 29.917 30.300 0.027 0.000 0.874 345 R HN 0.656 nan 8.270 nan 0.000 0.462 346 T N -4.282 110.291 114.554 0.032 0.000 3.044 346 T HA 0.173 4.550 4.350 0.046 0.000 0.250 346 T C 1.157 175.862 174.700 0.007 0.000 1.081 346 T CA 0.475 62.582 62.100 0.011 0.000 1.040 346 T CB 0.544 69.400 68.868 -0.020 0.000 0.962 346 T HN 0.372 nan 8.240 nan 0.000 0.506 347 G N 0.655 109.467 108.800 0.020 0.000 2.249 347 G HA2 -0.242 3.745 3.960 0.046 0.000 0.273 347 G HA3 -0.242 3.745 3.960 0.046 0.000 0.273 347 G C 0.647 175.559 174.900 0.020 0.000 1.036 347 G CA 0.333 45.442 45.100 0.015 0.000 0.824 347 G HN 0.585 nan 8.290 nan 0.000 0.504 348 V N -0.290 119.652 119.914 0.045 0.000 2.949 348 V HA 0.560 4.708 4.120 0.046 0.000 0.245 348 V C 1.809 177.959 176.094 0.093 0.000 1.086 348 V CA 1.619 63.952 62.300 0.055 0.000 1.097 348 V CB -0.260 31.585 31.823 0.036 0.000 0.762 348 V HN 2.179 nan 8.190 nan 0.000 0.470 349 G N 0.613 109.473 108.800 0.100 0.000 2.721 349 G HA2 0.136 4.123 3.960 0.046 0.000 0.686 349 G HA3 0.136 4.123 3.960 0.046 0.000 0.686 349 G C -0.760 174.166 174.900 0.043 0.000 1.236 349 G CA -0.151 44.978 45.100 0.049 0.000 0.786 349 G HN 1.330 nan 8.290 nan 0.000 0.616 350 V N -0.551 119.334 119.914 -0.048 0.000 3.226 350 V HA 0.910 5.058 4.120 0.046 0.000 0.304 350 V C -0.251 175.802 176.094 -0.067 0.000 1.336 350 V CA -1.445 60.784 62.300 -0.118 0.000 1.066 350 V CB 1.990 33.618 31.823 -0.325 0.000 1.087 350 V HN 1.213 nan 8.190 nan 0.000 0.451 351 L N 2.446 123.638 121.223 -0.052 0.000 2.341 351 L HA 0.875 5.243 4.340 0.046 0.000 0.278 351 L C -0.120 176.749 176.870 -0.002 0.000 1.005 351 L CA -0.193 54.633 54.840 -0.023 0.000 0.818 351 L CB 1.988 44.037 42.059 -0.016 0.000 1.259 351 L HN 1.120 nan 8.230 nan 0.000 0.418 352 S N 2.470 118.179 115.700 0.015 0.000 2.564 352 S HA 0.780 5.277 4.470 0.046 0.000 0.274 352 S C -1.080 173.566 174.600 0.077 0.000 1.124 352 S CA -1.005 57.233 58.200 0.065 0.000 0.869 352 S CB 2.929 66.169 63.200 0.067 0.000 1.105 352 S HN 0.352 nan 8.310 nan 0.000 0.472 353 K N 0.422 120.908 120.400 0.143 0.000 2.433 353 K HA 0.638 4.985 4.320 0.046 0.000 0.252 353 K C -1.961 174.756 176.600 0.194 0.000 1.015 353 K CA -0.689 55.683 56.287 0.141 0.000 0.860 353 K CB 1.636 34.267 32.500 0.219 0.000 1.359 353 K HN 0.701 nan 8.250 nan 0.000 0.452 354 F N 0.246 120.110 119.950 -0.144 0.000 2.499 354 F HA 0.489 5.043 4.527 0.045 0.000 0.333 354 F C -0.013 175.616 175.800 -0.284 0.000 1.138 354 F CA -0.602 57.309 58.000 -0.149 0.000 0.945 354 F CB 1.488 40.435 39.000 -0.087 0.000 1.181 354 F HN 0.649 nan 8.300 nan 0.000 0.435 355 G N 4.817 113.303 108.800 -0.523 0.000 3.110 355 G HA2 -0.124 3.864 3.960 0.046 0.000 0.506 355 G HA3 -0.124 3.864 3.960 0.046 0.000 0.506 355 G C -1.773 172.791 174.900 -0.561 0.000 1.077 355 G CA -0.682 44.086 45.100 -0.554 0.000 0.960 355 G HN 0.703 nan 8.290 nan 0.000 0.434 356 Y N 0.534 120.723 120.300 -0.186 0.000 2.615 356 Y HA 0.805 5.384 4.550 0.047 0.000 0.341 356 Y C 0.334 176.137 175.900 -0.162 0.000 1.089 356 Y CA -1.121 56.892 58.100 -0.145 0.000 1.049 356 Y CB 2.232 40.612 38.460 -0.134 0.000 1.296 356 Y HN 0.743 nan 8.280 nan 0.000 0.470 357 I N 2.509 123.113 120.570 0.057 0.000 2.656 357 I HA 0.601 4.799 4.170 0.046 0.000 0.292 357 I C -1.800 174.270 176.117 -0.078 0.000 1.144 357 I CA -0.739 60.534 61.300 -0.044 0.000 1.038 357 I CB 1.370 39.331 38.000 -0.066 0.000 1.244 357 I HN 0.648 nan 8.210 nan 0.000 0.420 358 M N 6.839 126.354 119.600 -0.143 0.000 2.530 358 M HA 0.539 5.046 4.480 0.046 0.000 0.307 358 M C -1.343 174.716 176.300 -0.402 0.000 1.161 358 M CA -0.773 54.368 55.300 -0.266 0.000 0.903 358 M CB 2.588 35.061 32.600 -0.213 0.000 1.711 358 M HN 0.355 nan 8.290 nan 0.000 0.451 359 K N 2.080 122.145 120.400 -0.558 0.000 2.443 359 K HA 0.652 4.999 4.320 0.046 0.000 0.252 359 K C -1.833 174.443 176.600 -0.541 0.000 0.933 359 K CA -0.448 55.588 56.287 -0.418 0.000 0.792 359 K CB 2.319 34.693 32.500 -0.209 0.000 1.185 359 K HN 0.404 nan 8.250 nan 0.000 0.425 360 F N 0.987 121.005 119.950 0.113 0.000 2.507 360 F HA 0.160 4.716 4.527 0.048 0.000 0.325 360 F C 0.326 176.174 175.800 0.080 0.000 1.116 360 F CA -1.018 57.114 58.000 0.220 0.000 0.930 360 F CB 1.431 40.591 39.000 0.267 0.000 1.146 360 F HN 0.393 nan 8.300 nan 0.000 0.447 361 D N 4.226 124.699 120.400 0.122 0.000 2.453 361 D HA 0.178 4.846 4.640 0.046 0.000 0.223 361 D C 1.083 177.140 176.300 -0.404 0.000 1.183 361 D CA 0.202 54.122 54.000 -0.133 0.000 0.933 361 D CB 0.540 41.278 40.800 -0.103 0.000 1.038 361 D HN 0.561 nan 8.370 nan 0.000 0.513 362 L N 2.209 123.348 121.223 -0.139 0.000 2.353 362 L HA -0.162 4.206 4.340 0.046 0.000 0.220 362 L C 2.298 179.109 176.870 -0.099 0.000 1.133 362 L CA 0.829 55.612 54.840 -0.094 0.000 0.798 362 L CB -0.444 41.616 42.059 0.001 0.000 0.922 362 L HN 0.325 nan 8.230 nan 0.000 0.445 363 S N -1.360 114.274 115.700 -0.111 0.000 2.489 363 S HA -0.088 4.410 4.470 0.046 0.000 0.228 363 S C 1.781 176.357 174.600 -0.040 0.000 0.995 363 S CA 0.339 58.510 58.200 -0.049 0.000 0.934 363 S CB 0.060 63.247 63.200 -0.022 0.000 0.771 363 S HN 0.417 nan 8.310 nan 0.000 0.522 364 Q N -0.052 119.656 119.800 -0.153 0.000 2.378 364 Q HA 0.321 4.688 4.340 0.046 0.000 0.229 364 Q C -0.356 175.700 176.000 0.093 0.000 0.882 364 Q CA 0.421 56.202 55.803 -0.037 0.000 0.936 364 Q CB 0.570 29.335 28.738 0.045 0.000 1.092 364 Q HN 0.897 nan 8.270 nan 0.000 0.535 365 Y N -3.857 116.563 120.300 0.200 0.000 2.814 365 Y HA 0.530 5.108 4.550 0.046 0.000 0.348 365 Y C -1.720 174.279 175.900 0.164 0.000 1.245 365 Y CA -2.291 55.939 58.100 0.218 0.000 1.086 365 Y CB 0.206 38.849 38.460 0.306 0.000 1.373 365 Y HN -0.181 nan 8.280 nan 0.000 0.451 366 F N 5.062 125.125 119.950 0.187 0.000 2.361 366 F HA 0.611 5.164 4.527 0.043 0.000 0.364 366 F C -2.339 173.263 175.800 -0.329 0.000 1.117 366 F CA -3.431 54.549 58.000 -0.034 0.000 1.071 366 F CB 1.899 40.848 39.000 -0.084 0.000 1.188 366 F HN 0.308 nan 8.300 nan 0.000 0.464 367 P HA -0.015 nan 4.420 nan 0.000 0.237 367 P C -0.502 176.028 177.300 -1.284 0.000 1.701 367 P CA 0.082 62.200 63.100 -1.637 0.000 0.955 367 P CB -0.022 30.857 31.700 -1.369 0.000 1.937 368 L N 2.397 123.118 121.223 -0.836 0.000 2.283 368 L HA 0.182 4.549 4.340 0.046 0.000 0.287 368 L C 0.348 177.223 176.870 0.007 0.000 1.073 368 L CA -0.632 53.987 54.840 -0.369 0.000 0.822 368 L CB 0.042 41.965 42.059 -0.226 0.000 1.186 368 L HN 0.060 nan 8.230 nan 0.000 0.436 369 L N 4.455 125.652 121.223 -0.044 0.000 2.593 369 L HA -0.006 4.362 4.340 0.046 0.000 0.287 369 L C 1.328 178.378 176.870 0.300 0.000 1.243 369 L CA 0.743 55.660 54.840 0.128 0.000 0.890 369 L CB 0.045 42.014 42.059 -0.151 0.000 1.134 369 L HN 0.837 nan 8.230 nan 0.000 0.502 370 T N -4.375 110.361 114.554 0.303 0.000 3.044 370 T HA -0.019 4.358 4.350 0.046 0.000 0.260 370 T C 1.271 176.139 174.700 0.280 0.000 1.019 370 T CA 0.296 62.603 62.100 0.345 0.000 0.921 370 T CB -0.068 68.998 68.868 0.330 0.000 1.053 370 T HN 0.727 nan 8.240 nan 0.000 0.533 371 T N 0.365 114.985 114.554 0.109 0.000 3.194 371 T HA 0.257 4.634 4.350 0.046 0.000 0.251 371 T C 0.330 175.055 174.700 0.042 0.000 1.132 371 T CA -0.250 61.857 62.100 0.012 0.000 1.028 371 T CB -0.579 68.209 68.868 -0.134 0.000 0.976 371 T HN 0.826 nan 8.240 nan 0.000 0.535 372 K N -0.654 119.803 120.400 0.095 0.000 2.642 372 K HA 0.404 4.752 4.320 0.046 0.000 0.290 372 K C -1.735 174.860 176.600 -0.008 0.000 1.006 372 K CA -1.202 55.109 56.287 0.041 0.000 0.869 372 K CB 1.281 33.762 32.500 -0.032 0.000 1.499 372 K HN -0.072 nan 8.250 nan 0.000 0.403 373 K N 2.229 122.547 120.400 -0.137 0.000 2.249 373 K HA 0.372 4.720 4.320 0.046 0.000 0.280 373 K C -1.114 175.277 176.600 -0.350 0.000 1.033 373 K CA -0.539 55.506 56.287 -0.403 0.000 0.946 373 K CB 0.581 32.717 32.500 -0.607 0.000 1.005 373 K HN 0.559 nan 8.250 nan 0.000 0.469 374 L N 4.370 125.438 121.223 -0.259 0.000 2.401 374 L HA 0.497 4.865 4.340 0.046 0.000 0.266 374 L C -1.012 175.781 176.870 -0.128 0.000 0.991 374 L CA -1.029 53.674 54.840 -0.228 0.000 0.818 374 L CB 1.321 43.235 42.059 -0.242 0.000 1.321 374 L HN 0.529 nan 8.230 nan 0.000 0.413 375 F N 2.345 122.382 119.950 0.145 0.000 2.492 375 F HA 0.488 5.023 4.527 0.015 0.000 0.327 375 F C 0.674 176.537 175.800 0.105 0.000 1.079 375 F CA -0.600 57.459 58.000 0.100 0.000 0.967 375 F CB 1.621 40.671 39.000 0.082 0.000 1.169 375 F HN 0.259 nan 8.300 nan 0.000 0.472 376 L N 1.555 122.908 121.223 0.217 0.000 2.966 376 L HA 0.267 4.634 4.340 0.046 0.000 0.262 376 L C 2.156 178.986 176.870 -0.067 0.000 1.165 376 L CA 0.022 54.897 54.840 0.059 0.000 0.978 376 L CB 0.068 42.117 42.059 -0.017 0.000 1.337 376 L HN 0.642 nan 8.230 nan 0.000 0.563 377 R N 1.189 121.645 120.500 -0.073 0.000 2.083 377 R HA -0.153 4.214 4.340 0.046 0.000 0.237 377 R C 2.119 178.315 176.300 -0.173 0.000 1.137 377 R CA 1.942 57.959 56.100 -0.138 0.000 0.951 377 R CB -0.322 29.895 30.300 -0.138 0.000 0.851 377 R HN 0.353 nan 8.270 nan 0.000 0.434 378 G N 1.542 110.244 108.800 -0.164 0.000 2.446 378 G HA2 -0.275 3.713 3.960 0.046 0.000 0.217 378 G HA3 -0.275 3.713 3.960 0.046 0.000 0.217 378 G C 1.405 176.162 174.900 -0.239 0.000 1.168 378 G CA 1.221 46.197 45.100 -0.208 0.000 0.771 378 G HN 0.513 nan 8.290 nan 0.000 0.551 379 I N -0.831 119.608 120.570 -0.219 0.000 2.493 379 I HA 0.030 4.228 4.170 0.046 0.000 0.254 379 I C 2.404 178.356 176.117 -0.276 0.000 1.160 379 I CA 0.966 62.131 61.300 -0.226 0.000 1.445 379 I CB -0.261 37.667 38.000 -0.120 0.000 1.086 379 I HN 0.173 nan 8.210 nan 0.000 0.433 380 I N 0.715 121.098 120.570 -0.311 0.000 2.286 380 I HA -0.133 4.064 4.170 0.046 0.000 0.245 380 I C 2.553 178.465 176.117 -0.342 0.000 1.104 380 I CA 1.043 62.074 61.300 -0.448 0.000 1.397 380 I CB -0.574 37.021 38.000 -0.676 0.000 1.072 380 I HN 0.224 nan 8.210 nan 0.000 0.417 381 E N 0.792 120.830 120.200 -0.269 0.000 2.118 381 E HA -0.284 4.093 4.350 0.046 0.000 0.195 381 E C 1.951 178.426 176.600 -0.207 0.000 0.992 381 E CA 1.234 57.517 56.400 -0.195 0.000 0.804 381 E CB -0.249 29.335 29.700 -0.192 0.000 0.741 381 E HN 0.548 nan 8.360 nan 0.000 0.458 382 E N 0.373 120.392 120.200 -0.301 0.000 2.077 382 E HA -0.191 4.186 4.350 0.046 0.000 0.193 382 E C 2.129 178.376 176.600 -0.588 0.000 0.989 382 E CA 0.598 56.757 56.400 -0.402 0.000 0.800 382 E CB 0.008 29.454 29.700 -0.424 0.000 0.746 382 E HN 0.047 nan 8.360 nan 0.000 0.452 383 L N 0.861 121.801 121.223 -0.471 0.000 2.046 383 L HA -0.142 4.225 4.340 0.046 0.000 0.208 383 L C 2.268 179.117 176.870 -0.034 0.000 1.077 383 L CA 1.420 56.073 54.840 -0.311 0.000 0.747 383 L CB -0.411 41.522 42.059 -0.210 0.000 0.896 383 L HN 0.250 nan 8.230 nan 0.000 0.432 384 L N -2.717 118.503 121.223 -0.005 0.000 2.093 384 L HA -0.231 4.137 4.340 0.046 0.000 0.208 384 L C 2.352 179.342 176.870 0.201 0.000 1.085 384 L CA 1.267 56.188 54.840 0.135 0.000 0.755 384 L CB -0.760 41.370 42.059 0.119 0.000 0.904 384 L HN 0.469 nan 8.230 nan 0.000 0.435 385 W N 0.695 121.943 121.300 -0.087 0.000 2.358 385 W HA -0.211 4.480 4.660 0.051 0.000 0.303 385 W C 2.236 178.793 176.519 0.062 0.000 1.208 385 W CA 1.185 58.497 57.345 -0.054 0.000 1.274 385 W CB -0.249 29.115 29.460 -0.160 0.000 1.138 385 W HN -0.028 nan 8.180 nan 0.000 0.515 386 F N 0.660 120.596 119.950 -0.023 0.000 2.102 386 F HA -0.163 4.392 4.527 0.048 0.000 0.298 386 F C 2.309 178.060 175.800 -0.081 0.000 1.105 386 F CA 1.299 59.108 58.000 -0.318 0.000 1.239 386 F CB -1.546 37.138 39.000 -0.527 0.000 0.991 386 F HN -0.146 nan 8.300 nan 0.000 0.474 387 I N -0.317 120.460 120.570 0.345 0.000 2.361 387 I HA -0.271 3.927 4.170 0.046 0.000 0.251 387 I C 2.231 178.489 176.117 0.234 0.000 1.133 387 I CA 1.168 62.687 61.300 0.366 0.000 1.413 387 I CB -0.385 37.845 38.000 0.383 0.000 1.073 387 I HN 0.045 nan 8.210 nan 0.000 0.424 388 R N 0.719 121.323 120.500 0.173 0.000 2.307 388 R HA 0.055 4.423 4.340 0.046 0.000 0.199 388 R C 1.410 177.767 176.300 0.094 0.000 1.000 388 R CA 0.707 56.887 56.100 0.135 0.000 1.023 388 R CB -0.048 30.334 30.300 0.136 0.000 0.908 388 R HN 0.509 nan 8.270 nan 0.000 0.473 389 G N 1.594 110.418 108.800 0.040 0.000 2.136 389 G HA2 -0.283 3.704 3.960 0.046 0.000 0.242 389 G HA3 -0.283 3.704 3.960 0.046 0.000 0.242 389 G C -0.240 174.628 174.900 -0.053 0.000 0.989 389 G CA -0.047 45.063 45.100 0.016 0.000 0.682 389 G HN 0.379 nan 8.290 nan 0.000 0.522 390 E N -0.208 119.831 120.200 -0.268 0.000 2.373 390 E HA 0.476 4.853 4.350 0.046 0.000 0.263 390 E C 1.338 177.516 176.600 -0.703 0.000 1.073 390 E CA 0.487 56.647 56.400 -0.399 0.000 0.894 390 E CB 0.594 30.034 29.700 -0.433 0.000 1.008 390 E HN 0.448 nan 8.360 nan 0.000 0.420 391 T N -1.895 112.460 114.554 -0.332 0.000 3.087 391 T HA 0.046 4.423 4.350 0.046 0.000 0.283 391 T C 0.175 174.876 174.700 0.001 0.000 0.956 391 T CA -0.549 61.380 62.100 -0.285 0.000 0.894 391 T CB 0.101 68.894 68.868 -0.125 0.000 1.160 391 T HN 0.160 nan 8.240 nan 0.000 0.532 392 N N 1.842 120.628 118.700 0.142 0.000 2.415 392 N HA 0.333 5.100 4.740 0.046 0.000 0.246 392 N C 1.483 177.180 175.510 0.312 0.000 1.078 392 N CA 0.103 53.251 53.050 0.163 0.000 0.942 392 N CB 1.097 39.617 38.487 0.055 0.000 1.140 392 N HN 0.370 nan 8.380 nan 0.000 0.501 393 G N 3.424 112.321 108.800 0.163 0.000 2.448 393 G HA2 -0.261 3.726 3.960 0.046 0.000 0.219 393 G HA3 -0.261 3.726 3.960 0.046 0.000 0.219 393 G C 1.238 176.100 174.900 -0.063 0.000 1.127 393 G CA 0.491 45.601 45.100 0.016 0.000 0.766 393 G HN 0.666 nan 8.290 nan 0.000 0.552 394 N N 0.087 118.785 118.700 -0.003 0.000 2.205 394 N HA -0.096 4.671 4.740 0.046 0.000 0.186 394 N C 2.178 177.668 175.510 -0.034 0.000 1.015 394 N CA 1.478 54.524 53.050 -0.007 0.000 0.862 394 N CB -0.181 38.331 38.487 0.041 0.000 0.986 394 N HN 0.197 nan 8.380 nan 0.000 0.429 395 T N 1.201 115.745 114.554 -0.015 0.000 2.720 395 T HA -0.098 4.279 4.350 0.046 0.000 0.268 395 T C 1.872 176.467 174.700 -0.175 0.000 1.037 395 T CA 0.889 62.971 62.100 -0.031 0.000 1.144 395 T CB -0.224 68.704 68.868 0.100 0.000 0.864 395 T HN 0.183 nan 8.240 nan 0.000 0.444 396 L N 0.223 121.224 121.223 -0.370 0.000 2.072 396 L HA 0.063 4.430 4.340 0.046 0.000 0.205 396 L C 2.531 179.257 176.870 -0.239 0.000 1.079 396 L CA 0.853 55.440 54.840 -0.421 0.000 0.752 396 L CB -0.614 41.039 42.059 -0.676 0.000 0.906 396 L HN 0.236 nan 8.230 nan 0.000 0.436 397 L N 0.101 121.215 121.223 -0.181 0.000 2.079 397 L HA -0.231 4.136 4.340 0.046 0.000 0.210 397 L C 2.076 178.894 176.870 -0.086 0.000 1.081 397 L CA 1.156 55.928 54.840 -0.112 0.000 0.752 397 L CB -0.730 41.286 42.059 -0.072 0.000 0.896 397 L HN 0.404 nan 8.230 nan 0.000 0.433 398 N N 0.421 119.078 118.700 -0.073 0.000 2.520 398 N HA -0.114 4.654 4.740 0.046 0.000 0.185 398 N C 1.110 176.585 175.510 -0.059 0.000 1.068 398 N CA 0.998 54.019 53.050 -0.049 0.000 0.911 398 N CB -0.023 38.450 38.487 -0.024 0.000 0.961 398 N HN 0.404 nan 8.380 nan 0.000 0.446 399 K N 0.310 120.658 120.400 -0.087 0.000 2.399 399 K HA 0.206 4.554 4.320 0.046 0.000 0.204 399 K C -0.304 176.234 176.600 -0.104 0.000 1.023 399 K CA -0.255 55.978 56.287 -0.089 0.000 1.127 399 K CB 0.425 32.862 32.500 -0.105 0.000 0.856 399 K HN -0.041 nan 8.250 nan 0.000 0.514 400 N N 0.918 119.558 118.700 -0.100 0.000 2.740 400 N HA -0.146 4.621 4.740 0.046 0.000 0.248 400 N C -1.239 174.194 175.510 -0.128 0.000 1.062 400 N CA 0.603 53.593 53.050 -0.102 0.000 0.704 400 N CB -1.009 37.425 38.487 -0.089 0.000 0.968 400 N HN -0.050 nan 8.380 nan 0.000 0.547 401 V N 1.197 121.019 119.914 -0.154 0.000 2.313 401 V HA 0.257 4.404 4.120 0.046 0.000 0.278 401 V C 1.127 177.116 176.094 -0.175 0.000 1.017 401 V CA -0.396 61.793 62.300 -0.185 0.000 0.823 401 V CB 1.565 33.247 31.823 -0.234 0.000 1.010 401 V HN 0.136 nan 8.190 nan 0.000 0.443 402 R N 3.591 123.999 120.500 -0.152 0.000 2.609 402 R HA 0.393 4.761 4.340 0.046 0.000 0.326 402 R C 1.223 177.437 176.300 -0.143 0.000 1.090 402 R CA -0.130 55.894 56.100 -0.127 0.000 1.072 402 R CB 0.226 30.467 30.300 -0.099 0.000 1.330 402 R HN 0.651 nan 8.270 nan 0.000 0.572 403 I N -0.608 119.854 120.570 -0.181 0.000 2.208 403 I HA -0.244 3.953 4.170 0.046 0.000 0.245 403 I C 1.101 177.022 176.117 -0.327 0.000 1.097 403 I CA 1.745 62.882 61.300 -0.271 0.000 1.363 403 I CB 0.023 37.842 38.000 -0.301 0.000 1.051 403 I HN 0.346 nan 8.210 nan 0.000 0.413 404 W N 0.619 121.798 121.300 -0.202 0.000 3.220 404 W HA 0.124 4.813 4.660 0.048 0.000 0.328 404 W C 2.193 178.609 176.519 -0.171 0.000 1.205 404 W CA -0.254 56.995 57.345 -0.161 0.000 1.773 404 W CB -0.111 29.269 29.460 -0.134 0.000 1.086 404 W HN 0.081 nan 8.180 nan 0.000 0.622 405 E N 1.268 121.469 120.200 0.002 0.000 2.049 405 E HA -0.281 4.097 4.350 0.046 0.000 0.198 405 E C 2.319 178.882 176.600 -0.062 0.000 1.007 405 E CA 2.172 58.555 56.400 -0.028 0.000 0.809 405 E CB -0.124 29.547 29.700 -0.048 0.000 0.749 405 E HN 0.149 nan 8.360 nan 0.000 0.450 406 A N 0.904 123.656 122.820 -0.114 0.000 1.972 406 A HA -0.169 4.179 4.320 0.046 0.000 0.219 406 A C 1.768 179.142 177.584 -0.351 0.000 1.169 406 A CA 1.488 53.438 52.037 -0.145 0.000 0.635 406 A CB -0.464 18.459 19.000 -0.129 0.000 0.810 406 A HN 0.302 nan 8.150 nan 0.000 0.446 407 N N -0.156 118.246 118.700 -0.497 0.000 2.515 407 N HA -0.024 4.744 4.740 0.046 0.000 0.185 407 N C 1.267 176.555 175.510 -0.370 0.000 1.109 407 N CA 1.039 53.508 53.050 -0.967 0.000 0.903 407 N CB 0.016 38.195 38.487 -0.514 0.000 0.969 407 N HN 0.492 nan 8.380 nan 0.000 0.450 408 G N 0.265 109.007 108.800 -0.097 0.000 3.453 408 G HA2 -0.000 3.988 3.960 0.046 0.000 0.263 408 G HA3 -0.000 3.988 3.960 0.046 0.000 0.263 408 G C 0.498 175.439 174.900 0.068 0.000 1.060 408 G CA -0.130 44.991 45.100 0.035 0.000 0.793 408 G HN 0.268 nan 8.290 nan 0.000 0.532 409 T N -2.143 112.461 114.554 0.084 0.000 2.868 409 T HA 0.287 4.664 4.350 0.046 0.000 0.292 409 T C 1.522 176.293 174.700 0.120 0.000 1.028 409 T CA -0.383 61.775 62.100 0.096 0.000 1.059 409 T CB 2.091 71.017 68.868 0.097 0.000 0.991 409 T HN 0.051 nan 8.240 nan 0.000 0.531 410 R N 1.086 121.636 120.500 0.085 0.000 2.096 410 R HA -0.140 4.228 4.340 0.046 0.000 0.240 410 R C 2.017 178.361 176.300 0.073 0.000 1.139 410 R CA 2.105 58.248 56.100 0.072 0.000 0.952 410 R CB -0.974 29.361 30.300 0.059 0.000 0.854 410 R HN 0.855 nan 8.270 nan 0.000 0.436 411 E N -0.511 119.738 120.200 0.082 0.000 2.031 411 E HA -0.134 4.243 4.350 0.046 0.000 0.193 411 E C 1.723 178.359 176.600 0.059 0.000 0.994 411 E CA 1.589 58.029 56.400 0.066 0.000 0.800 411 E CB -0.540 29.201 29.700 0.069 0.000 0.752 411 E HN 0.358 nan 8.360 nan 0.000 0.447 412 F N 0.840 120.783 119.950 -0.011 0.000 2.134 412 F HA -0.149 4.407 4.527 0.047 0.000 0.299 412 F C 1.760 177.530 175.800 -0.050 0.000 1.097 412 F CA 1.295 59.283 58.000 -0.020 0.000 1.264 412 F CB -0.077 38.924 39.000 0.001 0.000 1.001 412 F HN -0.049 nan 8.300 nan 0.000 0.479 413 L N -0.367 120.956 121.223 0.166 0.000 2.056 413 L HA -0.215 4.152 4.340 0.046 0.000 0.207 413 L C 2.160 178.908 176.870 -0.203 0.000 1.078 413 L CA 1.402 56.255 54.840 0.022 0.000 0.749 413 L CB -0.906 41.180 42.059 0.046 0.000 0.901 413 L HN 0.033 nan 8.230 nan 0.000 0.433 414 D N 0.043 120.341 120.400 -0.171 0.000 2.123 414 D HA -0.214 4.454 4.640 0.046 0.000 0.196 414 D C 1.916 177.999 176.300 -0.361 0.000 0.992 414 D CA 1.346 55.178 54.000 -0.281 0.000 0.833 414 D CB -0.349 40.459 40.800 0.013 0.000 0.954 414 D HN 0.243 nan 8.370 nan 0.000 0.455 415 N N 0.320 118.867 118.700 -0.255 0.000 2.289 415 N HA -0.135 4.633 4.740 0.046 0.000 0.184 415 N C 1.318 176.621 175.510 -0.345 0.000 1.016 415 N CA 0.764 53.651 53.050 -0.272 0.000 0.872 415 N CB 0.168 38.467 38.487 -0.313 0.000 0.973 415 N HN -0.107 nan 8.380 nan 0.000 0.433 416 R N 0.368 120.624 120.500 -0.407 0.000 2.310 416 R HA 0.102 4.469 4.340 0.046 0.000 0.202 416 R C 0.017 176.108 176.300 -0.348 0.000 0.933 416 R CA 0.062 55.959 56.100 -0.339 0.000 1.054 416 R CB 0.082 30.221 30.300 -0.269 0.000 0.985 416 R HN 0.096 nan 8.270 nan 0.000 0.489 417 K N -0.442 119.618 120.400 -0.566 0.000 3.192 417 K HA -0.130 4.218 4.320 0.046 0.000 0.278 417 K C -0.429 175.725 176.600 -0.743 0.000 1.164 417 K CA 0.463 56.239 56.287 -0.851 0.000 0.816 417 K CB -1.735 30.585 32.500 -0.300 0.000 1.256 417 K HN 0.149 nan 8.250 nan 0.000 0.497 418 L N 0.794 121.643 121.223 -0.624 0.000 2.956 418 L HA 0.266 4.634 4.340 0.046 0.000 0.232 418 L C 0.747 177.467 176.870 -0.250 0.000 1.291 418 L CA -0.567 54.101 54.840 -0.288 0.000 1.122 418 L CB -0.180 41.789 42.059 -0.151 0.000 1.461 418 L HN 0.066 nan 8.230 nan 0.000 0.470 419 F N -0.968 118.943 119.950 -0.065 0.000 2.202 419 F HA -0.174 4.381 4.527 0.046 0.000 0.301 419 F C 2.125 177.719 175.800 -0.342 0.000 1.082 419 F CA 1.065 58.944 58.000 -0.203 0.000 1.313 419 F CB -0.422 38.410 39.000 -0.280 0.000 1.024 419 F HN 0.411 nan 8.300 nan 0.000 0.495 420 H N -0.325 118.855 119.070 0.183 0.000 2.524 420 H HA 0.284 4.868 4.556 0.046 0.000 0.299 420 H C 0.176 175.556 175.328 0.087 0.000 1.074 420 H CA -0.126 55.996 56.048 0.123 0.000 1.115 420 H CB -0.047 29.779 29.762 0.108 0.000 1.522 420 H HN 0.018 nan 8.280 nan 0.000 0.543 421 R N 1.696 122.262 120.500 0.110 0.000 2.460 421 R HA 0.149 4.516 4.340 0.046 0.000 0.303 421 R C -0.227 176.123 176.300 0.084 0.000 0.968 421 R CA -0.542 55.614 56.100 0.094 0.000 0.889 421 R CB 0.962 31.291 30.300 0.049 0.000 1.123 421 R HN 0.204 nan 8.270 nan 0.000 0.455 422 E N 2.887 123.145 120.200 0.097 0.000 2.383 422 E HA 0.111 4.489 4.350 0.046 0.000 0.264 422 E C -0.594 176.051 176.600 0.076 0.000 1.050 422 E CA -0.549 55.907 56.400 0.095 0.000 0.896 422 E CB 0.883 30.658 29.700 0.126 0.000 0.982 422 E HN 0.410 nan 8.360 nan 0.000 0.424 423 V N 4.809 124.767 119.914 0.073 0.000 2.720 423 V HA -0.144 4.003 4.120 0.046 0.000 0.307 423 V C 0.715 176.844 176.094 0.058 0.000 1.071 423 V CA 1.539 63.879 62.300 0.065 0.000 1.199 423 V CB -0.142 31.718 31.823 0.061 0.000 0.900 423 V HN 1.084 nan 8.190 nan 0.000 0.494 424 N N 0.743 119.475 118.700 0.053 0.000 2.863 424 N HA -0.178 4.590 4.740 0.046 0.000 0.245 424 N C 0.064 175.594 175.510 0.033 0.000 1.001 424 N CA 0.983 54.059 53.050 0.044 0.000 0.901 424 N CB -0.545 37.963 38.487 0.034 0.000 1.124 424 N HN 0.855 nan 8.380 nan 0.000 0.582 425 D N 1.152 121.569 120.400 0.029 0.000 2.479 425 D HA 0.201 4.869 4.640 0.046 0.000 0.218 425 D C 0.942 177.238 176.300 -0.006 0.000 1.131 425 D CA -0.298 53.710 54.000 0.013 0.000 0.916 425 D CB 0.413 41.238 40.800 0.042 0.000 1.022 425 D HN 0.248 nan 8.370 nan 0.000 0.515 426 L N 2.817 124.018 121.223 -0.037 0.000 2.456 426 L HA 0.124 4.492 4.340 0.046 0.000 0.224 426 L C 1.601 178.322 176.870 -0.249 0.000 1.148 426 L CA 0.601 55.386 54.840 -0.090 0.000 0.825 426 L CB -0.777 41.217 42.059 -0.110 0.000 0.937 426 L HN 0.626 nan 8.230 nan 0.000 0.450 427 G N 0.132 108.681 108.800 -0.419 0.000 2.698 427 G HA2 -0.182 3.806 3.960 0.046 0.000 0.225 427 G HA3 -0.182 3.806 3.960 0.046 0.000 0.225 427 G C -2.609 171.551 174.900 -1.232 0.000 1.345 427 G CA -0.444 44.091 45.100 -0.942 0.000 0.871 427 G HN 0.006 nan 8.290 nan 0.000 0.540 428 P HA 0.293 nan 4.420 nan 0.000 0.230 428 P C 0.846 177.856 177.300 -0.483 0.000 1.791 428 P CA -0.025 62.476 63.100 -0.999 0.000 1.020 428 P CB -0.964 30.182 31.700 -0.925 0.000 1.977 429 I N -2.827 117.468 120.570 -0.458 0.000 3.653 429 I HA 0.178 4.376 4.170 0.046 0.000 0.268 429 I C 1.607 177.464 176.117 -0.434 0.000 1.287 429 I CA -0.923 60.114 61.300 -0.440 0.000 0.839 429 I CB -0.432 37.305 38.000 -0.438 0.000 1.644 429 I HN -0.098 nan 8.210 nan 0.000 0.767 430 Y N 1.535 121.517 120.300 -0.530 0.000 1.980 430 Y HA -0.320 4.258 4.550 0.046 0.000 0.249 430 Y C 2.697 177.990 175.900 -1.011 0.000 1.215 430 Y CA 2.603 60.119 58.100 -0.973 0.000 1.075 430 Y CB -1.715 35.657 38.460 -1.814 0.000 0.894 430 Y HN 0.768 nan 8.280 nan 0.000 0.503 431 G N -1.263 107.100 108.800 -0.729 0.000 2.476 431 G HA2 -0.341 3.647 3.960 0.046 0.000 0.218 431 G HA3 -0.341 3.647 3.960 0.046 0.000 0.218 431 G C 1.622 176.436 174.900 -0.144 0.000 1.164 431 G CA 1.149 45.990 45.100 -0.431 0.000 0.768 431 G HN 0.428 nan 8.290 nan 0.000 0.560 432 F N 1.093 120.883 119.950 -0.268 0.000 2.146 432 F HA -0.041 4.513 4.527 0.046 0.000 0.298 432 F C 2.908 178.687 175.800 -0.034 0.000 1.096 432 F CA 1.711 59.646 58.000 -0.108 0.000 1.275 432 F CB 0.068 38.954 39.000 -0.190 0.000 1.008 432 F HN 0.083 nan 8.300 nan 0.000 0.480 433 Q N -0.887 118.948 119.800 0.059 0.000 2.123 433 Q HA -0.173 4.194 4.340 0.046 0.000 0.199 433 Q C 2.083 178.280 176.000 0.329 0.000 0.966 433 Q CA 1.225 57.114 55.803 0.144 0.000 0.845 433 Q CB -0.907 27.933 28.738 0.170 0.000 0.907 433 Q HN 0.507 nan 8.270 nan 0.000 0.439 434 W N 1.234 122.540 121.300 0.009 0.000 2.402 434 W HA -0.058 4.630 4.660 0.046 0.000 0.286 434 W C 1.783 178.254 176.519 -0.079 0.000 1.221 434 W CA 0.667 58.024 57.345 0.020 0.000 1.257 434 W CB -0.073 29.400 29.460 0.022 0.000 1.120 434 W HN 0.143 nan 8.180 nan 0.000 0.551 435 R N -1.526 118.966 120.500 -0.014 0.000 2.307 435 R HA 0.106 4.473 4.340 0.046 0.000 0.200 435 R C 0.245 176.037 176.300 -0.846 0.000 0.893 435 R CA 0.626 56.488 56.100 -0.397 0.000 1.042 435 R CB -0.483 29.490 30.300 -0.545 0.000 1.059 435 R HN 0.275 nan 8.270 nan 0.000 0.530 436 H N -0.954 117.946 119.070 -0.283 0.000 3.038 436 H HA 0.143 4.726 4.556 0.046 0.000 0.238 436 H C -0.662 174.454 175.328 -0.354 0.000 1.246 436 H CA -1.033 54.747 56.048 -0.447 0.000 0.966 436 H CB -0.310 28.841 29.762 -1.018 0.000 2.394 436 H HN -0.073 nan 8.280 nan 0.000 0.633 437 F N 2.395 122.246 119.950 -0.166 0.000 2.604 437 F HA 0.233 4.787 4.527 0.046 0.000 0.393 437 F C 1.535 177.335 175.800 -0.001 0.000 1.043 437 F CA 2.190 60.166 58.000 -0.041 0.000 1.227 437 F CB 0.401 39.414 39.000 0.023 0.000 1.016 437 F HN 0.578 nan 8.300 nan 0.000 0.556 438 G N 3.279 112.139 108.800 0.101 0.000 2.241 438 G HA2 -0.150 3.838 3.960 0.046 0.000 0.244 438 G HA3 -0.150 3.838 3.960 0.046 0.000 0.244 438 G C 0.332 175.316 174.900 0.139 0.000 0.998 438 G CA 0.024 45.231 45.100 0.177 0.000 0.621 438 G HN 1.352 nan 8.290 nan 0.000 0.519 439 A N 0.072 122.969 122.820 0.128 0.000 2.425 439 A HA 0.600 4.948 4.320 0.046 0.000 0.242 439 A C 0.428 178.192 177.584 0.301 0.000 1.077 439 A CA 0.645 52.793 52.037 0.185 0.000 0.781 439 A CB 0.365 19.431 19.000 0.111 0.000 1.020 439 A HN 0.574 nan 8.150 nan 0.000 0.494 440 E N 0.212 120.566 120.200 0.257 0.000 2.257 440 E HA 0.267 4.645 4.350 0.046 0.000 0.278 440 E C -1.172 175.589 176.600 0.267 0.000 1.049 440 E CA 0.280 56.807 56.400 0.211 0.000 0.876 440 E CB 0.083 29.869 29.700 0.144 0.000 1.035 440 E HN 0.429 nan 8.360 nan 0.000 0.419 441 Y N 3.826 124.123 120.300 -0.006 0.000 2.335 441 Y HA 0.166 4.744 4.550 0.046 0.000 0.331 441 Y C 1.183 177.071 175.900 -0.019 0.000 1.094 441 Y CA 0.533 58.512 58.100 -0.201 0.000 1.253 441 Y CB 0.804 38.908 38.460 -0.593 0.000 1.203 441 Y HN 0.700 nan 8.280 nan 0.000 0.508 442 T N 1.225 115.568 114.554 -0.352 0.000 3.571 442 T HA 0.291 4.668 4.350 0.046 0.000 0.217 442 T C -0.234 174.289 174.700 -0.296 0.000 0.925 442 T CA 0.404 62.393 62.100 -0.186 0.000 1.376 442 T CB -0.117 68.675 68.868 -0.128 0.000 1.375 442 T HN 0.655 nan 8.240 nan 0.000 0.404 443 N N 0.237 118.706 118.700 -0.386 0.000 2.525 443 N HA 0.348 5.116 4.740 0.046 0.000 0.270 443 N C 0.731 176.103 175.510 -0.230 0.000 1.321 443 N CA -0.787 52.153 53.050 -0.184 0.000 0.797 443 N CB 1.017 39.518 38.487 0.023 0.000 1.529 443 N HN 0.492 nan 8.380 nan 0.000 0.491 444 M N -1.706 117.839 119.600 -0.091 0.000 2.623 444 M HA -0.030 4.478 4.480 0.046 0.000 0.258 444 M C -0.317 175.862 176.300 -0.203 0.000 1.067 444 M CA 1.372 56.597 55.300 -0.125 0.000 1.068 444 M CB -0.603 31.857 32.600 -0.234 0.000 1.409 444 M HN 0.567 nan 8.290 nan 0.000 0.504 445 Y N -0.037 120.264 120.300 0.002 0.000 2.444 445 Y HA 0.322 4.899 4.550 0.046 0.000 0.249 445 Y C 0.858 176.686 175.900 -0.119 0.000 1.134 445 Y CA -0.899 57.187 58.100 -0.024 0.000 1.261 445 Y CB -0.181 38.265 38.460 -0.024 0.000 1.143 445 Y HN 0.235 nan 8.280 nan 0.000 0.523 446 D N 0.833 121.159 120.400 -0.123 0.000 2.362 446 D HA -0.082 4.585 4.640 0.046 0.000 0.238 446 D C -0.187 175.774 176.300 -0.566 0.000 1.212 446 D CA 0.257 54.003 54.000 -0.424 0.000 0.902 446 D CB 0.478 40.850 40.800 -0.714 0.000 1.180 446 D HN 0.021 nan 8.370 nan 0.000 0.445 447 N N 1.975 120.360 118.700 -0.524 0.000 2.439 447 N HA 0.015 4.783 4.740 0.046 0.000 0.249 447 N C -0.683 174.548 175.510 -0.465 0.000 1.003 447 N CA -0.135 52.706 53.050 -0.349 0.000 0.942 447 N CB 0.166 38.553 38.487 -0.167 0.000 1.115 447 N HN 0.324 nan 8.380 nan 0.000 0.505 448 Y N 0.952 121.165 120.300 -0.145 0.000 2.524 448 Y HA 0.237 4.814 4.550 0.046 0.000 0.266 448 Y C 0.383 176.168 175.900 -0.192 0.000 1.180 448 Y CA -0.430 57.481 58.100 -0.315 0.000 1.244 448 Y CB 0.014 38.003 38.460 -0.785 0.000 1.125 448 Y HN 0.397 nan 8.280 nan 0.000 0.524 449 E N 2.430 122.677 120.200 0.077 0.000 2.729 449 E HA -0.141 4.237 4.350 0.046 0.000 0.246 449 E C 0.056 176.737 176.600 0.135 0.000 0.984 449 E CA 0.420 56.906 56.400 0.144 0.000 0.951 449 E CB -0.076 29.674 29.700 0.083 0.000 0.914 449 E HN 0.391 nan 8.360 nan 0.000 0.509 450 N N 2.034 120.844 118.700 0.183 0.000 2.782 450 N HA -0.177 4.591 4.740 0.046 0.000 0.251 450 N C -0.955 174.641 175.510 0.143 0.000 1.101 450 N CA 1.144 54.275 53.050 0.136 0.000 0.764 450 N CB -0.829 37.708 38.487 0.083 0.000 1.122 450 N HN 0.456 nan 8.380 nan 0.000 0.561 451 K N 0.824 121.349 120.400 0.208 0.000 2.164 451 K HA 0.608 4.956 4.320 0.046 0.000 0.258 451 K C 1.023 177.746 176.600 0.205 0.000 0.951 451 K CA 0.149 56.537 56.287 0.168 0.000 0.844 451 K CB 1.750 34.336 32.500 0.144 0.000 1.099 451 K HN 0.264 nan 8.250 nan 0.000 0.435 452 G N 0.347 109.227 108.800 0.133 0.000 2.741 452 G HA2 -0.238 3.750 3.960 0.046 0.000 0.222 452 G HA3 -0.238 3.750 3.960 0.046 0.000 0.222 452 G C -0.802 174.153 174.900 0.093 0.000 1.364 452 G CA -0.868 44.301 45.100 0.115 0.000 0.866 452 G HN 0.375 nan 8.290 nan 0.000 0.555 453 V N 1.051 121.025 119.914 0.099 0.000 2.383 453 V HA 0.394 4.542 4.120 0.046 0.000 0.275 453 V C 0.241 176.338 176.094 0.004 0.000 1.036 453 V CA -0.011 62.320 62.300 0.051 0.000 0.889 453 V CB 1.616 33.459 31.823 0.033 0.000 0.985 453 V HN 0.744 nan 8.190 nan 0.000 0.459 454 D N 4.162 124.544 120.400 -0.030 0.000 2.508 454 D HA 0.126 4.793 4.640 0.046 0.000 0.224 454 D C 1.203 177.489 176.300 -0.024 0.000 1.171 454 D CA 0.207 54.169 54.000 -0.063 0.000 1.006 454 D CB 0.845 41.609 40.800 -0.060 0.000 1.073 454 D HN 0.603 nan 8.370 nan 0.000 0.513 455 Q N 1.468 121.267 119.800 -0.002 0.000 2.084 455 Q HA -0.175 4.193 4.340 0.046 0.000 0.202 455 Q C 1.759 177.741 176.000 -0.029 0.000 0.978 455 Q CA 0.834 56.631 55.803 -0.011 0.000 0.844 455 Q CB 0.139 28.884 28.738 0.011 0.000 0.898 455 Q HN 0.421 nan 8.270 nan 0.000 0.426 456 L N 1.524 122.736 121.223 -0.018 0.000 1.989 456 L HA -0.248 4.120 4.340 0.046 0.000 0.211 456 L C 2.275 179.130 176.870 -0.026 0.000 1.071 456 L CA 2.022 56.847 54.840 -0.025 0.000 0.749 456 L CB -0.516 41.584 42.059 0.068 0.000 0.890 456 L HN 0.052 nan 8.230 nan 0.000 0.431 457 K N -0.859 119.535 120.400 -0.011 0.000 2.032 457 K HA -0.210 4.138 4.320 0.046 0.000 0.209 457 K C 1.925 178.506 176.600 -0.033 0.000 1.048 457 K CA 1.753 58.030 56.287 -0.017 0.000 0.927 457 K CB -0.127 32.368 32.500 -0.008 0.000 0.712 457 K HN 0.392 nan 8.250 nan 0.000 0.441 458 N N 1.135 119.817 118.700 -0.031 0.000 2.120 458 N HA -0.176 4.591 4.740 0.046 0.000 0.188 458 N C 1.925 177.408 175.510 -0.045 0.000 1.024 458 N CA 1.775 54.805 53.050 -0.033 0.000 0.852 458 N CB -0.394 38.077 38.487 -0.027 0.000 1.003 458 N HN 0.497 nan 8.380 nan 0.000 0.424 459 I N -1.623 118.914 120.570 -0.056 0.000 2.394 459 I HA -0.054 4.144 4.170 0.046 0.000 0.251 459 I C 1.963 177.991 176.117 -0.149 0.000 1.136 459 I CA 1.128 62.380 61.300 -0.079 0.000 1.425 459 I CB -0.361 37.596 38.000 -0.072 0.000 1.079 459 I HN -0.073 nan 8.210 nan 0.000 0.425 460 I N 1.684 122.165 120.570 -0.148 0.000 2.252 460 I HA -0.219 3.978 4.170 0.046 0.000 0.245 460 I C 2.163 178.215 176.117 -0.108 0.000 1.102 460 I CA 1.249 62.455 61.300 -0.157 0.000 1.385 460 I CB -0.598 37.332 38.000 -0.117 0.000 1.064 460 I HN 0.331 nan 8.210 nan 0.000 0.414 461 N N 0.687 119.343 118.700 -0.074 0.000 2.244 461 N HA -0.082 4.685 4.740 0.046 0.000 0.183 461 N C 1.955 177.433 175.510 -0.054 0.000 1.016 461 N CA 1.121 54.138 53.050 -0.056 0.000 0.866 461 N CB -0.217 38.247 38.487 -0.038 0.000 0.980 461 N HN 0.326 nan 8.380 nan 0.000 0.430 462 L N 0.714 121.904 121.223 -0.055 0.000 2.056 462 L HA -0.042 4.325 4.340 0.046 0.000 0.207 462 L C 2.132 178.970 176.870 -0.053 0.000 1.078 462 L CA 0.787 55.603 54.840 -0.041 0.000 0.749 462 L CB -0.256 41.789 42.059 -0.023 0.000 0.901 462 L HN 0.085 nan 8.230 nan 0.000 0.433 463 I N -0.420 120.099 120.570 -0.086 0.000 2.361 463 I HA -0.291 3.906 4.170 0.046 0.000 0.251 463 I C 2.391 178.456 176.117 -0.086 0.000 1.133 463 I CA 1.363 62.602 61.300 -0.100 0.000 1.413 463 I CB -0.161 37.733 38.000 -0.178 0.000 1.073 463 I HN 0.225 nan 8.210 nan 0.000 0.424 464 K N 0.373 120.725 120.400 -0.081 0.000 2.076 464 K HA -0.009 4.338 4.320 0.046 0.000 0.204 464 K C 1.520 178.088 176.600 -0.054 0.000 1.051 464 K CA 1.011 57.257 56.287 -0.068 0.000 0.949 464 K CB 0.023 32.485 32.500 -0.063 0.000 0.726 464 K HN 0.301 nan 8.250 nan 0.000 0.443 465 N N 0.261 118.933 118.700 -0.047 0.000 2.322 465 N HA -0.053 4.715 4.740 0.046 0.000 0.181 465 N C -0.197 175.295 175.510 -0.031 0.000 1.088 465 N CA 0.672 53.700 53.050 -0.036 0.000 0.885 465 N CB 0.693 39.162 38.487 -0.031 0.000 1.013 465 N HN 0.059 nan 8.380 nan 0.000 0.472 466 D N 0.336 120.716 120.400 -0.032 0.000 2.997 466 D HA 0.158 4.826 4.640 0.046 0.000 0.362 466 D C -1.790 174.495 176.300 -0.026 0.000 1.298 466 D CA -1.572 52.414 54.000 -0.024 0.000 0.756 466 D CB 0.725 41.515 40.800 -0.016 0.000 1.216 466 D HN -0.065 nan 8.370 nan 0.000 0.496 467 P HA -0.179 nan 4.420 nan 0.000 0.220 467 P C 1.114 178.383 177.300 -0.052 0.000 1.144 467 P CA 1.285 64.355 63.100 -0.050 0.000 0.800 467 P CB -0.144 31.516 31.700 -0.067 0.000 0.772 468 T N -4.652 109.882 114.554 -0.032 0.000 3.129 468 T HA 0.096 4.474 4.350 0.046 0.000 0.251 468 T C 0.952 175.655 174.700 0.005 0.000 1.117 468 T CA -0.262 61.825 62.100 -0.022 0.000 1.034 468 T CB -0.741 68.126 68.868 -0.001 0.000 0.968 468 T HN 0.021 nan 8.240 nan 0.000 0.526 469 S N 1.024 116.728 115.700 0.008 0.000 2.558 469 S HA 0.165 4.663 4.470 0.046 0.000 0.288 469 S C 0.932 175.563 174.600 0.052 0.000 1.318 469 S CA -0.508 57.707 58.200 0.025 0.000 1.056 469 S CB 0.352 63.565 63.200 0.020 0.000 0.853 469 S HN 0.551 nan 8.310 nan 0.000 0.505 470 R N 2.458 122.991 120.500 0.054 0.000 2.507 470 R HA 0.239 4.607 4.340 0.046 0.000 0.298 470 R C 0.672 177.008 176.300 0.060 0.000 0.999 470 R CA -0.006 56.137 56.100 0.071 0.000 1.082 470 R CB 0.272 30.608 30.300 0.059 0.000 1.246 470 R HN 0.551 nan 8.270 nan 0.000 0.553 471 R N 0.529 121.061 120.500 0.054 0.000 2.613 471 R HA 0.292 4.660 4.340 0.046 0.000 0.361 471 R C -0.181 176.156 176.300 0.061 0.000 1.072 471 R CA -0.113 56.013 56.100 0.044 0.000 1.089 471 R CB 0.664 30.979 30.300 0.024 0.000 1.343 471 R HN 0.060 nan 8.270 nan 0.000 0.571 472 I N 2.429 123.058 120.570 0.098 0.000 2.243 472 I HA 0.145 4.343 4.170 0.046 0.000 0.297 472 I C -0.849 175.390 176.117 0.203 0.000 1.161 472 I CA -0.111 61.278 61.300 0.148 0.000 1.298 472 I CB 0.056 38.167 38.000 0.187 0.000 1.475 472 I HN -0.091 nan 8.210 nan 0.000 0.561 473 L N 6.407 127.715 121.223 0.142 0.000 2.422 473 L HA 0.536 4.904 4.340 0.046 0.000 0.264 473 L C -0.781 176.157 176.870 0.113 0.000 0.984 473 L CA -0.563 54.352 54.840 0.125 0.000 0.819 473 L CB 2.151 44.251 42.059 0.068 0.000 1.330 473 L HN 0.290 nan 8.230 nan 0.000 0.410 474 L N 2.529 123.829 121.223 0.129 0.000 2.319 474 L HA 0.662 5.029 4.340 0.046 0.000 0.281 474 L C -1.014 175.957 176.870 0.168 0.000 1.005 474 L CA -0.150 54.734 54.840 0.073 0.000 0.828 474 L CB 1.307 43.355 42.059 -0.019 0.000 1.227 474 L HN 0.757 nan 8.230 nan 0.000 0.415 475 C N 3.956 123.384 119.300 0.213 0.000 2.417 475 C HA 0.834 5.322 4.460 0.046 0.000 0.324 475 C C 1.194 176.486 174.990 0.504 0.000 1.240 475 C CA 0.091 59.307 59.018 0.329 0.000 1.632 475 C CB 0.892 28.774 27.740 0.238 0.000 2.241 475 C HN 0.987 nan 8.230 nan 0.000 0.499 476 A N 4.419 127.557 122.820 0.531 0.000 2.324 476 A HA 0.233 4.581 4.320 0.046 0.000 0.220 476 A C 0.761 178.535 177.584 0.317 0.000 1.209 476 A CA -0.244 52.049 52.037 0.426 0.000 0.918 476 A CB -0.102 19.108 19.000 0.351 0.000 0.959 476 A HN 0.920 nan 8.150 nan 0.000 0.507 477 W N 2.699 124.121 121.300 0.202 0.000 2.110 477 W HA 0.193 4.880 4.660 0.045 0.000 0.450 477 W C -0.601 176.018 176.519 0.167 0.000 0.893 477 W CA -0.422 57.002 57.345 0.132 0.000 1.688 477 W CB 0.028 29.569 29.460 0.135 0.000 1.779 477 W HN 0.209 nan 8.180 nan 0.000 0.300 478 N N 4.153 122.801 118.700 -0.088 0.000 2.521 478 N HA 0.016 4.784 4.740 0.046 0.000 0.236 478 N C 0.969 176.277 175.510 -0.337 0.000 1.067 478 N CA 0.046 52.969 53.050 -0.211 0.000 0.939 478 N CB 1.079 39.183 38.487 -0.639 0.000 1.201 478 N HN 0.175 nan 8.380 nan 0.000 0.511 479 V N 4.081 123.878 119.914 -0.195 0.000 2.317 479 V HA -0.279 3.868 4.120 0.046 0.000 0.251 479 V C 2.433 178.417 176.094 -0.183 0.000 1.065 479 V CA 1.825 63.998 62.300 -0.211 0.000 1.049 479 V CB -0.430 31.411 31.823 0.030 0.000 0.651 479 V HN 0.672 nan 8.190 nan 0.000 0.450 480 K N -0.370 119.954 120.400 -0.126 0.000 2.147 480 K HA -0.194 4.153 4.320 0.046 0.000 0.205 480 K C 1.297 177.800 176.600 -0.161 0.000 1.049 480 K CA 1.714 57.936 56.287 -0.109 0.000 0.936 480 K CB -0.075 32.388 32.500 -0.063 0.000 0.722 480 K HN 0.473 nan 8.250 nan 0.000 0.446 481 D N 0.296 120.551 120.400 -0.242 0.000 2.369 481 D HA 0.041 4.709 4.640 0.046 0.000 0.211 481 D C 1.627 177.743 176.300 -0.307 0.000 1.077 481 D CA 0.064 53.906 54.000 -0.264 0.000 0.842 481 D CB 0.225 40.845 40.800 -0.299 0.000 0.947 481 D HN 0.171 nan 8.370 nan 0.000 0.509 482 L N 0.845 121.850 121.223 -0.363 0.000 1.997 482 L HA -0.238 4.129 4.340 0.046 0.000 0.216 482 L C 1.703 178.413 176.870 -0.266 0.000 1.074 482 L CA 1.368 55.967 54.840 -0.402 0.000 0.763 482 L CB -0.441 41.307 42.059 -0.518 0.000 0.890 482 L HN -0.050 nan 8.230 nan 0.000 0.434 483 D N -0.426 119.852 120.400 -0.203 0.000 2.263 483 D HA -0.174 4.493 4.640 0.046 0.000 0.208 483 D C 2.230 178.440 176.300 -0.150 0.000 0.971 483 D CA 1.009 54.921 54.000 -0.147 0.000 0.867 483 D CB -0.126 40.609 40.800 -0.108 0.000 0.929 483 D HN 0.493 nan 8.370 nan 0.000 0.492 484 Q N -0.704 118.983 119.800 -0.188 0.000 2.424 484 Q HA 0.139 4.507 4.340 0.046 0.000 0.204 484 Q C 0.507 176.347 176.000 -0.266 0.000 0.933 484 Q CA 0.146 55.823 55.803 -0.210 0.000 0.929 484 Q CB 0.299 28.892 28.738 -0.242 0.000 1.037 484 Q HN 0.294 nan 8.270 nan 0.000 0.511 485 M N -0.415 119.035 119.600 -0.250 0.000 2.250 485 M HA 0.220 4.728 4.480 0.046 0.000 0.344 485 M C 1.145 177.404 176.300 -0.069 0.000 1.150 485 M CA -0.305 54.861 55.300 -0.224 0.000 1.147 485 M CB 1.013 33.478 32.600 -0.226 0.000 1.498 485 M HN 0.072 nan 8.290 nan 0.000 0.461 486 A N 3.808 126.634 122.820 0.009 0.000 1.917 486 A HA -0.030 4.318 4.320 0.046 0.000 0.219 486 A C 0.720 178.501 177.584 0.328 0.000 1.182 486 A CA 1.621 53.782 52.037 0.206 0.000 0.633 486 A CB -0.481 18.644 19.000 0.209 0.000 0.819 486 A HN 0.818 nan 8.150 nan 0.000 0.448 487 L N -5.328 116.024 121.223 0.215 0.000 2.591 487 L HA 0.622 4.990 4.340 0.046 0.000 0.257 487 L C -3.378 173.547 176.870 0.092 0.000 0.935 487 L CA -2.232 52.729 54.840 0.201 0.000 0.873 487 L CB 1.629 43.864 42.059 0.294 0.000 1.397 487 L HN -0.212 nan 8.230 nan 0.000 0.414 488 P HA 0.204 nan 4.420 nan 0.000 0.266 488 P C -2.503 174.875 177.300 0.129 0.000 1.195 488 P CA -0.531 62.561 63.100 -0.013 0.000 0.768 488 P CB -0.178 31.542 31.700 0.033 0.000 0.838 489 P HA -0.014 nan 4.420 nan 0.000 0.268 489 P C 0.083 177.561 177.300 0.298 0.000 1.205 489 P CA 0.062 63.209 63.100 0.078 0.000 0.771 489 P CB 0.677 32.246 31.700 -0.218 0.000 0.858 490 C N 1.094 120.520 119.300 0.211 0.000 2.507 490 C HA 0.014 4.502 4.460 0.046 0.000 0.280 490 C C 1.231 176.268 174.990 0.078 0.000 1.345 490 C CA 0.452 59.509 59.018 0.065 0.000 1.736 490 C CB -1.633 26.029 27.740 -0.130 0.000 2.060 490 C HN 0.638 nan 8.230 nan 0.000 0.498 491 H N 1.023 120.386 119.070 0.488 0.000 2.908 491 H HA 0.174 4.757 4.556 0.045 0.000 0.269 491 H C 1.171 176.774 175.328 0.459 0.000 1.303 491 H CA -0.606 55.672 56.048 0.385 0.000 1.341 491 H CB 0.248 30.224 29.762 0.356 0.000 1.519 491 H HN 0.159 nan 8.280 nan 0.000 0.505 492 I N 2.059 122.892 120.570 0.438 0.000 2.099 492 I HA -0.201 3.997 4.170 0.046 0.000 0.239 492 I C 0.810 177.162 176.117 0.391 0.000 1.066 492 I CA 1.409 62.946 61.300 0.395 0.000 1.324 492 I CB -0.736 37.428 38.000 0.273 0.000 1.037 492 I HN 0.433 nan 8.210 nan 0.000 0.401 493 L N -3.144 118.273 121.223 0.323 0.000 2.765 493 L HA 0.607 4.975 4.340 0.046 0.000 0.263 493 L C -1.234 175.740 176.870 0.174 0.000 1.068 493 L CA -1.024 53.974 54.840 0.263 0.000 0.903 493 L CB 1.934 44.099 42.059 0.176 0.000 1.512 493 L HN -0.193 nan 8.230 nan 0.000 0.404 494 C N 0.667 120.040 119.300 0.121 0.000 2.431 494 C HA 0.755 5.243 4.460 0.046 0.000 0.321 494 C C -0.520 174.361 174.990 -0.181 0.000 1.202 494 C CA -0.215 58.781 59.018 -0.038 0.000 1.398 494 C CB 1.381 29.146 27.740 0.041 0.000 2.047 494 C HN 0.866 nan 8.230 nan 0.000 0.465 495 Q N 2.253 121.891 119.800 -0.271 0.000 2.342 495 Q HA 0.728 5.096 4.340 0.046 0.000 0.267 495 Q C -1.656 174.124 176.000 -0.367 0.000 1.038 495 Q CA -0.333 55.363 55.803 -0.178 0.000 0.832 495 Q CB 1.215 29.929 28.738 -0.040 0.000 1.323 495 Q HN 0.644 nan 8.270 nan 0.000 0.448 496 F N 1.954 121.970 119.950 0.110 0.000 2.507 496 F HA 0.504 5.058 4.527 0.045 0.000 0.327 496 F C -0.854 175.053 175.800 0.178 0.000 1.068 496 F CA -0.668 57.405 58.000 0.121 0.000 0.965 496 F CB 1.424 40.459 39.000 0.058 0.000 1.192 496 F HN 0.496 nan 8.300 nan 0.000 0.476 497 Y N 1.340 121.771 120.300 0.219 0.000 2.457 497 Y HA 0.732 5.309 4.550 0.046 0.000 0.343 497 Y C -1.778 174.211 175.900 0.148 0.000 0.994 497 Y CA -1.125 57.059 58.100 0.141 0.000 1.031 497 Y CB 1.659 40.172 38.460 0.089 0.000 1.246 497 Y HN 0.352 nan 8.280 nan 0.000 0.449 498 V N 6.846 126.551 119.914 -0.347 0.000 2.638 498 V HA 0.592 4.740 4.120 0.046 0.000 0.306 498 V C -1.440 174.479 176.094 -0.291 0.000 1.052 498 V CA -0.945 61.226 62.300 -0.214 0.000 0.885 498 V CB 1.825 33.578 31.823 -0.117 0.000 0.999 498 V HN 0.631 nan 8.190 nan 0.000 0.424 499 F N 3.075 122.864 119.950 -0.270 0.000 2.635 499 F HA 0.521 5.075 4.527 0.046 0.000 0.314 499 F C -0.074 175.682 175.800 -0.072 0.000 1.119 499 F CA -0.656 57.231 58.000 -0.188 0.000 1.000 499 F CB 1.719 40.634 39.000 -0.141 0.000 1.278 499 F HN 0.664 nan 8.300 nan 0.000 0.446 500 D N 4.291 124.055 120.400 -1.060 0.000 2.686 500 D HA -0.125 4.543 4.640 0.046 0.000 0.235 500 D C 1.048 177.157 176.300 -0.318 0.000 1.160 500 D CA 2.311 55.859 54.000 -0.754 0.000 0.645 500 D CB -0.976 39.328 40.800 -0.826 0.000 1.039 500 D HN 1.640 nan 8.370 nan 0.000 0.423 501 G N 0.004 108.664 108.800 -0.233 0.000 2.179 501 G HA2 -0.363 3.625 3.960 0.046 0.000 0.257 501 G HA3 -0.363 3.625 3.960 0.046 0.000 0.257 501 G C 0.268 175.117 174.900 -0.085 0.000 1.010 501 G CA 0.844 45.863 45.100 -0.135 0.000 0.736 501 G HN 0.614 nan 8.290 nan 0.000 0.513 502 K N -0.980 119.383 120.400 -0.063 0.000 2.316 502 K HA 0.725 5.072 4.320 0.046 0.000 0.251 502 K C -0.803 175.820 176.600 0.039 0.000 0.934 502 K CA -1.057 55.231 56.287 0.001 0.000 0.802 502 K CB 2.366 34.893 32.500 0.045 0.000 1.171 502 K HN 0.108 nan 8.250 nan 0.000 0.426 503 L N 1.179 122.432 121.223 0.049 0.000 2.322 503 L HA 0.474 4.842 4.340 0.046 0.000 0.281 503 L C -1.049 175.926 176.870 0.175 0.000 1.014 503 L CA 0.158 55.060 54.840 0.104 0.000 0.815 503 L CB 1.881 43.974 42.059 0.055 0.000 1.247 503 L HN 0.523 nan 8.230 nan 0.000 0.421 504 S N 3.240 119.101 115.700 0.268 0.000 2.566 504 S HA 0.702 5.199 4.470 0.046 0.000 0.298 504 S C -1.464 173.300 174.600 0.273 0.000 1.083 504 S CA -0.571 57.785 58.200 0.260 0.000 0.978 504 S CB 1.619 64.975 63.200 0.260 0.000 1.073 504 S HN 0.814 nan 8.310 nan 0.000 0.491 505 C N 3.714 123.131 119.300 0.196 0.000 2.609 505 C HA 0.715 5.202 4.460 0.046 0.000 0.313 505 C C -1.202 173.804 174.990 0.027 0.000 1.175 505 C CA -0.673 58.368 59.018 0.038 0.000 1.434 505 C CB -0.589 27.229 27.740 0.130 0.000 2.005 505 C HN 0.876 nan 8.230 nan 0.000 0.471 506 I N 6.578 127.088 120.570 -0.099 0.000 2.404 506 I HA 0.487 4.685 4.170 0.046 0.000 0.293 506 I C -0.237 175.846 176.117 -0.057 0.000 0.992 506 I CA -0.273 60.967 61.300 -0.100 0.000 1.149 506 I CB 1.706 39.657 38.000 -0.082 0.000 1.315 506 I HN 0.549 nan 8.210 nan 0.000 0.446 507 M N 7.898 127.469 119.600 -0.047 0.000 2.197 507 M HA 0.316 4.824 4.480 0.046 0.000 0.301 507 M C -2.006 174.308 176.300 0.022 0.000 0.987 507 M CA -0.645 54.631 55.300 -0.040 0.000 0.921 507 M CB 1.587 34.070 32.600 -0.194 0.000 1.569 507 M HN 0.536 nan 8.290 nan 0.000 0.431 508 Y N 4.144 124.444 120.300 0.000 0.000 2.350 508 Y HA 0.399 4.978 4.550 0.047 0.000 0.340 508 Y C -0.554 175.413 175.900 0.111 0.000 1.006 508 Y CA 0.122 58.247 58.100 0.043 0.000 1.166 508 Y CB 0.808 39.267 38.460 -0.002 0.000 1.168 508 Y HN 0.712 nan 8.280 nan 0.000 0.502 509 Q N 6.666 126.284 119.800 -0.304 0.000 2.348 509 Q HA 0.277 4.644 4.340 0.046 0.000 0.265 509 Q C 0.661 176.520 176.000 -0.234 0.000 0.998 509 Q CA -0.769 55.013 55.803 -0.034 0.000 0.831 509 Q CB 0.953 29.842 28.738 0.252 0.000 1.251 509 Q HN 0.955 nan 8.270 nan 0.000 0.456 510 R N 1.421 121.927 120.500 0.009 0.000 2.189 510 R HA 0.111 4.478 4.340 0.046 0.000 0.218 510 R C 0.189 176.558 176.300 0.115 0.000 1.074 510 R CA 0.636 56.788 56.100 0.087 0.000 0.991 510 R CB 0.348 30.714 30.300 0.110 0.000 0.883 510 R HN 0.294 nan 8.270 nan 0.000 0.457 511 S N -0.047 115.724 115.700 0.118 0.000 2.619 511 S HA 0.478 4.975 4.470 0.046 0.000 0.280 511 S C -1.440 173.217 174.600 0.096 0.000 1.150 511 S CA -0.884 57.428 58.200 0.186 0.000 0.978 511 S CB 1.468 64.827 63.200 0.265 0.000 1.041 511 S HN 0.350 nan 8.310 nan 0.000 0.485 512 C N 3.829 123.065 119.300 -0.107 0.000 2.344 512 C HA 0.525 5.013 4.460 0.046 0.000 0.326 512 C C -0.354 174.328 174.990 -0.513 0.000 1.201 512 C CA -1.167 57.747 59.018 -0.174 0.000 1.410 512 C CB 0.261 27.937 27.740 -0.107 0.000 2.070 512 C HN 0.894 nan 8.230 nan 0.000 0.445 513 D N 3.004 123.321 120.400 -0.139 0.000 2.422 513 D HA 0.126 4.794 4.640 0.046 0.000 0.227 513 D C 1.119 177.483 176.300 0.106 0.000 1.190 513 D CA -0.412 53.608 54.000 0.034 0.000 0.905 513 D CB 0.469 41.514 40.800 0.410 0.000 1.034 513 D HN 0.361 nan 8.370 nan 0.000 0.507 514 L N 3.533 124.761 121.223 0.009 0.000 2.081 514 L HA -0.080 4.287 4.340 0.046 0.000 0.212 514 L C 2.149 179.171 176.870 0.253 0.000 1.080 514 L CA 1.983 56.885 54.840 0.103 0.000 0.754 514 L CB -1.286 40.739 42.059 -0.057 0.000 0.893 514 L HN 0.597 nan 8.230 nan 0.000 0.433 515 G N -1.312 107.665 108.800 0.294 0.000 2.402 515 G HA2 -0.162 3.826 3.960 0.046 0.000 0.216 515 G HA3 -0.162 3.826 3.960 0.046 0.000 0.216 515 G C 1.741 176.745 174.900 0.172 0.000 1.162 515 G CA 0.482 45.751 45.100 0.282 0.000 0.777 515 G HN 0.330 nan 8.290 nan 0.000 0.539 516 L N -0.783 120.602 121.223 0.270 0.000 2.526 516 L HA 0.307 4.674 4.340 0.046 0.000 0.210 516 L C 2.903 179.952 176.870 0.298 0.000 1.048 516 L CA 0.724 55.700 54.840 0.228 0.000 0.852 516 L CB 0.109 42.341 42.059 0.288 0.000 1.128 516 L HN 0.272 nan 8.230 nan 0.000 0.482 517 G N -0.510 108.477 108.800 0.311 0.000 2.404 517 G HA2 -0.145 3.842 3.960 0.046 0.000 0.213 517 G HA3 -0.145 3.842 3.960 0.046 0.000 0.213 517 G C 1.493 176.578 174.900 0.309 0.000 1.189 517 G CA 0.777 46.075 45.100 0.329 0.000 0.796 517 G HN 0.084 nan 8.290 nan 0.000 0.532 518 V N 2.263 122.331 119.914 0.257 0.000 2.317 518 V HA -0.160 3.988 4.120 0.046 0.000 0.251 518 V C 0.343 176.502 176.094 0.109 0.000 1.065 518 V CA 2.422 64.875 62.300 0.256 0.000 1.049 518 V CB -1.130 30.852 31.823 0.265 0.000 0.651 518 V HN 0.297 nan 8.190 nan 0.000 0.450 519 P HA -0.127 nan 4.420 nan 0.000 0.215 519 P C 1.536 178.666 177.300 -0.284 0.000 1.153 519 P CA 1.545 64.415 63.100 -0.383 0.000 0.853 519 P CB -0.108 31.248 31.700 -0.573 0.000 0.788 520 F N -0.451 119.484 119.950 -0.025 0.000 2.163 520 F HA -0.078 4.470 4.527 0.035 0.000 0.297 520 F C 2.067 177.870 175.800 0.004 0.000 1.094 520 F CA 1.289 59.278 58.000 -0.019 0.000 1.290 520 F CB -1.608 37.396 39.000 0.006 0.000 1.017 520 F HN -0.063 nan 8.300 nan 0.000 0.483 521 N N 0.641 119.506 118.700 0.275 0.000 2.043 521 N HA -0.213 4.555 4.740 0.046 0.000 0.193 521 N C 1.935 177.515 175.510 0.117 0.000 1.037 521 N CA 1.543 54.732 53.050 0.232 0.000 0.851 521 N CB -0.364 38.355 38.487 0.388 0.000 1.027 521 N HN 0.165 nan 8.380 nan 0.000 0.422 522 I N 1.293 121.944 120.570 0.136 0.000 2.151 522 I HA -0.320 3.878 4.170 0.046 0.000 0.243 522 I C 2.548 178.524 176.117 -0.236 0.000 1.080 522 I CA 1.112 62.449 61.300 0.061 0.000 1.339 522 I CB -0.400 37.578 38.000 -0.037 0.000 1.039 522 I HN 0.203 nan 8.210 nan 0.000 0.409 523 A N -0.081 122.617 122.820 -0.203 0.000 1.877 523 A HA -0.219 4.129 4.320 0.046 0.000 0.216 523 A C 2.480 180.042 177.584 -0.038 0.000 1.186 523 A CA 2.277 54.218 52.037 -0.160 0.000 0.620 523 A CB -0.866 18.123 19.000 -0.019 0.000 0.822 523 A HN 0.389 nan 8.150 nan 0.000 0.443 524 S N -1.247 114.418 115.700 -0.058 0.000 2.359 524 S HA -0.204 4.293 4.470 0.046 0.000 0.222 524 S C 1.827 176.266 174.600 -0.269 0.000 1.038 524 S CA 1.921 60.027 58.200 -0.156 0.000 1.051 524 S CB -0.619 62.459 63.200 -0.203 0.000 0.944 524 S HN 0.661 nan 8.310 nan 0.000 0.433 525 Y N 1.563 121.679 120.300 -0.306 0.000 2.439 525 Y HA 0.029 4.606 4.550 0.045 0.000 0.292 525 Y C 2.765 178.360 175.900 -0.508 0.000 1.130 525 Y CA 0.600 58.467 58.100 -0.389 0.000 1.254 525 Y CB -0.303 37.797 38.460 -0.601 0.000 1.000 525 Y HN 0.173 nan 8.280 nan 0.000 0.554 526 S N -0.100 115.329 115.700 -0.451 0.000 2.371 526 S HA -0.108 4.389 4.470 0.046 0.000 0.224 526 S C 2.030 176.790 174.600 0.266 0.000 1.029 526 S CA 1.015 59.125 58.200 -0.150 0.000 0.978 526 S CB -0.318 62.751 63.200 -0.218 0.000 0.833 526 S HN 0.350 nan 8.310 nan 0.000 0.466 527 I N 0.615 121.338 120.570 0.255 0.000 2.179 527 I HA -0.188 4.010 4.170 0.046 0.000 0.242 527 I C 2.123 178.367 176.117 0.211 0.000 1.088 527 I CA 1.189 62.612 61.300 0.206 0.000 1.357 527 I CB -0.331 37.703 38.000 0.057 0.000 1.051 527 I HN 0.211 nan 8.210 nan 0.000 0.409 528 F N 1.808 121.742 119.950 -0.027 0.000 2.120 528 F HA -0.287 4.267 4.527 0.046 0.000 0.300 528 F C 2.571 178.429 175.800 0.098 0.000 1.095 528 F CA 2.098 60.094 58.000 -0.008 0.000 1.249 528 F CB -0.914 38.029 39.000 -0.095 0.000 0.995 528 F HN 0.010 nan 8.300 nan 0.000 0.480 529 T N -0.799 113.829 114.554 0.125 0.000 2.788 529 T HA -0.211 4.167 4.350 0.046 0.000 0.268 529 T C 1.911 176.616 174.700 0.009 0.000 1.044 529 T CA 1.660 63.813 62.100 0.090 0.000 1.139 529 T CB -0.556 68.427 68.868 0.192 0.000 0.867 529 T HN 0.440 nan 8.240 nan 0.000 0.454 530 H N 0.613 119.688 119.070 0.008 0.000 2.321 530 H HA 0.036 4.620 4.556 0.047 0.000 0.300 530 H C 2.426 177.707 175.328 -0.080 0.000 1.087 530 H CA 1.427 57.468 56.048 -0.011 0.000 1.319 530 H CB -0.183 29.583 29.762 0.007 0.000 1.379 530 H HN 0.369 nan 8.280 nan 0.000 0.501 531 M N 0.000 119.584 119.600 -0.028 0.000 2.065 531 M HA -0.178 4.330 4.480 0.046 0.000 0.259 531 M C 2.392 178.630 176.300 -0.104 0.000 1.069 531 M CA 1.308 56.492 55.300 -0.194 0.000 1.110 531 M CB -0.131 32.251 32.600 -0.363 0.000 1.328 531 M HN 0.149 nan 8.290 nan 0.000 0.405 532 I N 0.596 120.995 120.570 -0.285 0.000 2.208 532 I HA -0.237 3.961 4.170 0.046 0.000 0.245 532 I C 2.761 178.756 176.117 -0.203 0.000 1.097 532 I CA 1.652 62.748 61.300 -0.341 0.000 1.363 532 I CB -1.731 35.881 38.000 -0.648 0.000 1.051 532 I HN 0.256 nan 8.210 nan 0.000 0.413 533 A N 0.445 123.177 122.820 -0.147 0.000 1.851 533 A HA -0.309 4.039 4.320 0.046 0.000 0.216 533 A C 2.383 179.936 177.584 -0.053 0.000 1.195 533 A CA 2.196 54.175 52.037 -0.097 0.000 0.622 533 A CB -0.973 17.975 19.000 -0.085 0.000 0.831 533 A HN 0.526 nan 8.150 nan 0.000 0.444 534 Q N -0.097 119.702 119.800 -0.001 0.000 2.045 534 Q HA -0.185 4.183 4.340 0.046 0.000 0.206 534 Q C 1.911 177.927 176.000 0.026 0.000 0.991 534 Q CA 2.967 58.795 55.803 0.042 0.000 0.851 534 Q CB -0.442 28.377 28.738 0.134 0.000 0.911 534 Q HN 0.741 nan 8.270 nan 0.000 0.418 535 V N -2.247 117.695 119.914 0.045 0.000 3.241 535 V HA -0.087 4.061 4.120 0.046 0.000 0.269 535 V C 1.451 177.520 176.094 -0.041 0.000 1.151 535 V CA 1.249 63.552 62.300 0.006 0.000 1.158 535 V CB -0.453 31.394 31.823 0.040 0.000 0.764 535 V HN 0.464 nan 8.190 nan 0.000 0.508 536 C N 1.189 120.453 119.300 -0.061 0.000 2.974 536 C HA 0.417 4.905 4.460 0.046 0.000 0.282 536 C C 0.999 175.950 174.990 -0.065 0.000 1.292 536 C CA -0.365 58.606 59.018 -0.079 0.000 1.710 536 C CB -1.967 25.704 27.740 -0.116 0.000 2.036 536 C HN 0.791 nan 8.230 nan 0.000 0.629 537 N N 1.247 119.916 118.700 -0.051 0.000 2.738 537 N HA -0.141 4.626 4.740 0.046 0.000 0.249 537 N C -0.668 174.812 175.510 -0.051 0.000 1.047 537 N CA 0.868 53.890 53.050 -0.046 0.000 0.707 537 N CB -1.268 37.191 38.487 -0.047 0.000 0.937 537 N HN 0.535 nan 8.380 nan 0.000 0.545 538 L N -0.400 120.792 121.223 -0.052 0.000 2.283 538 L HA 0.470 4.838 4.340 0.046 0.000 0.259 538 L C 0.192 177.034 176.870 -0.047 0.000 1.027 538 L CA -0.931 53.876 54.840 -0.055 0.000 0.828 538 L CB 1.427 43.448 42.059 -0.063 0.000 1.380 538 L HN -0.139 nan 8.230 nan 0.000 0.425 539 Q N 1.878 121.651 119.800 -0.045 0.000 2.282 539 Q HA 0.430 4.798 4.340 0.046 0.000 0.260 539 Q C -2.459 173.505 176.000 -0.060 0.000 0.964 539 Q CA -2.001 53.774 55.803 -0.047 0.000 0.880 539 Q CB 1.859 30.578 28.738 -0.032 0.000 1.286 539 Q HN 0.220 nan 8.270 nan 0.000 0.445 540 P HA 0.161 nan 4.420 nan 0.000 0.275 540 P C -0.843 176.416 177.300 -0.069 0.000 1.227 540 P CA 0.188 63.201 63.100 -0.145 0.000 0.781 540 P CB 1.401 32.845 31.700 -0.427 0.000 0.906 541 A N 3.655 126.478 122.820 0.005 0.000 2.336 541 A HA 0.247 4.594 4.320 0.046 0.000 0.212 541 A C 0.325 177.944 177.584 0.058 0.000 2.317 541 A CA 0.211 52.272 52.037 0.039 0.000 1.564 541 A CB -0.126 18.932 19.000 0.095 0.000 1.096 541 A HN 0.571 nan 8.150 nan 0.000 0.441 542 Q N -0.816 119.046 119.800 0.103 0.000 2.274 542 Q HA 0.543 4.910 4.340 0.046 0.000 0.260 542 Q C -1.901 174.223 176.000 0.206 0.000 0.974 542 Q CA -0.583 55.293 55.803 0.122 0.000 0.876 542 Q CB 2.401 31.177 28.738 0.063 0.000 1.297 542 Q HN 0.483 nan 8.270 nan 0.000 0.446 543 F N 3.590 123.614 119.950 0.124 0.000 2.402 543 F HA 0.507 5.062 4.527 0.046 0.000 0.355 543 F C -1.357 174.538 175.800 0.157 0.000 1.123 543 F CA -1.117 56.975 58.000 0.154 0.000 1.021 543 F CB 0.487 39.613 39.000 0.210 0.000 1.160 543 F HN 0.379 nan 8.300 nan 0.000 0.451 544 I N 6.500 126.729 120.570 -0.569 0.000 2.355 544 I HA 0.231 4.428 4.170 0.046 0.000 0.288 544 I C -0.722 174.956 176.117 -0.733 0.000 0.999 544 I CA -0.576 60.412 61.300 -0.521 0.000 1.163 544 I CB 1.362 39.215 38.000 -0.245 0.000 1.316 544 I HN 0.618 nan 8.210 nan 0.000 0.454 545 H N 6.005 124.649 119.070 -0.710 0.000 2.581 545 H HA 0.514 5.097 4.556 0.045 0.000 0.308 545 H C -1.185 174.012 175.328 -0.218 0.000 1.040 545 H CA -0.761 55.024 56.048 -0.438 0.000 1.231 545 H CB 1.195 30.836 29.762 -0.202 0.000 1.396 545 H HN 0.317 nan 8.280 nan 0.000 0.467 546 V N 7.609 127.557 119.914 0.056 0.000 2.394 546 V HA 0.193 4.341 4.120 0.046 0.000 0.282 546 V C -0.049 175.900 176.094 -0.242 0.000 1.031 546 V CA -0.644 61.600 62.300 -0.092 0.000 0.881 546 V CB 1.284 33.081 31.823 -0.043 0.000 0.982 546 V HN 0.626 nan 8.190 nan 0.000 0.451 547 L N 4.289 125.356 121.223 -0.260 0.000 2.307 547 L HA 0.631 4.999 4.340 0.046 0.000 0.284 547 L C 1.186 177.865 176.870 -0.318 0.000 1.023 547 L CA -0.200 54.475 54.840 -0.276 0.000 0.810 547 L CB 1.501 43.475 42.059 -0.142 0.000 1.231 547 L HN 0.740 nan 8.230 nan 0.000 0.423 548 G N 1.977 110.565 108.800 -0.354 0.000 2.542 548 G HA2 -0.097 3.890 3.960 0.046 0.000 0.211 548 G HA3 -0.097 3.890 3.960 0.046 0.000 0.211 548 G C 0.361 175.318 174.900 0.094 0.000 1.702 548 G CA -0.122 44.833 45.100 -0.242 0.000 0.935 548 G HN 0.588 nan 8.290 nan 0.000 0.509 549 N N 1.903 120.786 118.700 0.306 0.000 2.402 549 N HA 0.388 5.156 4.740 0.046 0.000 0.252 549 N C -0.639 174.986 175.510 0.192 0.000 1.118 549 N CA -0.103 53.170 53.050 0.370 0.000 0.945 549 N CB 0.846 39.523 38.487 0.317 0.000 1.147 549 N HN 0.307 nan 8.380 nan 0.000 0.495 550 A N 4.902 127.822 122.820 0.167 0.000 2.260 550 A HA 0.413 4.760 4.320 0.046 0.000 0.314 550 A C -0.518 177.070 177.584 0.007 0.000 1.257 550 A CA -0.637 51.408 52.037 0.014 0.000 0.871 550 A CB 0.372 19.479 19.000 0.177 0.000 1.166 550 A HN 0.865 nan 8.150 nan 0.000 0.522 551 H N -0.105 118.952 119.070 -0.022 0.000 2.895 551 H HA 0.722 5.305 4.556 0.045 0.000 0.373 551 H C -1.882 173.347 175.328 -0.165 0.000 1.174 551 H CA -1.056 54.920 56.048 -0.119 0.000 1.144 551 H CB 1.344 30.970 29.762 -0.227 0.000 1.793 551 H HN 0.282 nan 8.280 nan 0.000 0.551 552 V N 2.662 122.559 119.914 -0.029 0.000 2.448 552 V HA 0.140 4.288 4.120 0.046 0.000 0.295 552 V C -0.813 175.229 176.094 -0.087 0.000 1.025 552 V CA -0.698 61.593 62.300 -0.014 0.000 0.859 552 V CB 0.938 32.769 31.823 0.012 0.000 0.988 552 V HN 0.587 nan 8.190 nan 0.000 0.431 553 Y N 3.851 124.158 120.300 0.012 0.000 2.359 553 Y HA 0.156 4.734 4.550 0.047 0.000 0.330 553 Y C 1.795 177.647 175.900 -0.081 0.000 1.143 553 Y CA -0.103 57.920 58.100 -0.129 0.000 1.318 553 Y CB 0.532 38.738 38.460 -0.423 0.000 1.234 553 Y HN 0.592 nan 8.280 nan 0.000 0.522 554 N N 2.059 120.828 118.700 0.115 0.000 2.192 554 N HA -0.226 4.541 4.740 0.046 0.000 0.188 554 N C 1.245 176.811 175.510 0.093 0.000 1.013 554 N CA 1.528 54.627 53.050 0.083 0.000 0.863 554 N CB -0.274 38.250 38.487 0.063 0.000 0.990 554 N HN 0.717 nan 8.380 nan 0.000 0.430 555 N N -0.029 118.720 118.700 0.080 0.000 2.550 555 N HA -0.117 4.651 4.740 0.046 0.000 0.186 555 N C 0.766 176.422 175.510 0.244 0.000 1.110 555 N CA 0.793 53.905 53.050 0.104 0.000 0.912 555 N CB -0.676 37.844 38.487 0.055 0.000 0.968 555 N HN 0.526 nan 8.380 nan 0.000 0.448 556 H N -0.466 118.681 119.070 0.128 0.000 2.648 556 H HA 0.332 4.918 4.556 0.050 0.000 0.265 556 H C 1.660 177.038 175.328 0.084 0.000 0.961 556 H CA -0.366 55.750 56.048 0.113 0.000 1.185 556 H CB 0.700 30.556 29.762 0.157 0.000 1.449 556 H HN 0.059 nan 8.280 nan 0.000 0.523 557 I N 1.290 121.975 120.570 0.192 0.000 2.145 557 I HA -0.330 3.868 4.170 0.046 0.000 0.244 557 I C 1.765 177.935 176.117 0.088 0.000 1.075 557 I CA 1.378 62.752 61.300 0.123 0.000 1.332 557 I CB -0.115 37.938 38.000 0.089 0.000 1.033 557 I HN 0.298 nan 8.210 nan 0.000 0.410 558 D N 0.545 120.988 120.400 0.072 0.000 2.097 558 D HA -0.124 4.543 4.640 0.046 0.000 0.195 558 D C 2.389 178.708 176.300 0.032 0.000 0.989 558 D CA 1.466 55.487 54.000 0.034 0.000 0.827 558 D CB -0.239 40.576 40.800 0.025 0.000 0.966 558 D HN 0.234 nan 8.370 nan 0.000 0.456 559 S N 0.571 116.299 115.700 0.046 0.000 2.382 559 S HA -0.078 4.420 4.470 0.046 0.000 0.228 559 S C 2.203 176.820 174.600 0.028 0.000 1.027 559 S CA 0.532 58.747 58.200 0.024 0.000 0.991 559 S CB -0.206 62.997 63.200 0.005 0.000 0.823 559 S HN 0.254 nan 8.310 nan 0.000 0.469 560 L N 0.821 122.077 121.223 0.055 0.000 2.217 560 L HA -0.022 4.345 4.340 0.046 0.000 0.211 560 L C 2.380 179.301 176.870 0.086 0.000 1.107 560 L CA 0.934 55.811 54.840 0.062 0.000 0.783 560 L CB -0.339 41.762 42.059 0.071 0.000 0.919 560 L HN 0.233 nan 8.230 nan 0.000 0.442 561 K N 0.379 120.828 120.400 0.082 0.000 2.057 561 K HA -0.112 4.235 4.320 0.046 0.000 0.206 561 K C 2.080 178.702 176.600 0.037 0.000 1.050 561 K CA 1.244 57.571 56.287 0.067 0.000 0.935 561 K CB -0.121 32.328 32.500 -0.085 0.000 0.715 561 K HN 0.198 nan 8.250 nan 0.000 0.439 562 I N 1.200 121.775 120.570 0.008 0.000 2.127 562 I HA -0.345 3.853 4.170 0.046 0.000 0.241 562 I C 2.811 178.921 176.117 -0.012 0.000 1.075 562 I CA 1.410 62.705 61.300 -0.007 0.000 1.334 562 I CB -0.266 37.728 38.000 -0.010 0.000 1.040 562 I HN 0.271 nan 8.210 nan 0.000 0.405 563 Q N 0.598 120.394 119.800 -0.008 0.000 2.135 563 Q HA -0.236 4.132 4.340 0.046 0.000 0.204 563 Q C 2.171 178.152 176.000 -0.030 0.000 0.981 563 Q CA 1.608 57.391 55.803 -0.034 0.000 0.856 563 Q CB -0.000 28.738 28.738 0.001 0.000 0.902 563 Q HN 0.348 nan 8.270 nan 0.000 0.425 564 L N 1.126 122.365 121.223 0.027 0.000 2.456 564 L HA -0.094 4.274 4.340 0.046 0.000 0.224 564 L C 1.080 178.040 176.870 0.151 0.000 1.148 564 L CA 1.158 56.026 54.840 0.045 0.000 0.825 564 L CB -0.138 41.904 42.059 -0.028 0.000 0.937 564 L HN 0.216 nan 8.230 nan 0.000 0.450 565 N N -0.319 118.440 118.700 0.098 0.000 2.251 565 N HA 0.121 4.888 4.740 0.046 0.000 0.217 565 N C -0.041 175.460 175.510 -0.015 0.000 1.124 565 N CA 0.077 53.185 53.050 0.097 0.000 0.843 565 N CB 0.492 39.028 38.487 0.081 0.000 1.024 565 N HN 0.295 nan 8.380 nan 0.000 0.501 566 R N 0.433 120.863 120.500 -0.116 0.000 2.532 566 R HA 0.512 4.879 4.340 0.046 0.000 0.295 566 R C -0.135 175.991 176.300 -0.290 0.000 0.968 566 R CA -0.559 55.337 56.100 -0.339 0.000 0.916 566 R CB 1.908 31.808 30.300 -0.667 0.000 1.124 566 R HN -0.046 nan 8.270 nan 0.000 0.463 567 I N 4.074 124.495 120.570 -0.250 0.000 2.331 567 I HA 0.261 4.459 4.170 0.046 0.000 0.292 567 I C -2.030 173.888 176.117 -0.332 0.000 0.998 567 I CA -2.456 58.729 61.300 -0.193 0.000 1.267 567 I CB 1.520 39.456 38.000 -0.108 0.000 1.386 567 I HN 0.231 nan 8.210 nan 0.000 0.476 568 P HA 0.026 nan 4.420 nan 0.000 0.268 568 P C -1.281 175.674 177.300 -0.575 0.000 1.208 568 P CA 0.286 63.002 63.100 -0.640 0.000 0.777 568 P CB 0.305 31.268 31.700 -1.229 0.000 0.875 569 Y N 1.296 121.482 120.300 -0.191 0.000 2.534 569 Y HA 0.402 4.978 4.550 0.043 0.000 0.329 569 Y C -1.648 174.255 175.900 0.006 0.000 1.154 569 Y CA -2.542 55.515 58.100 -0.072 0.000 1.192 569 Y CB 0.068 38.481 38.460 -0.077 0.000 1.275 569 Y HN 0.308 nan 8.280 nan 0.000 0.491 570 P HA -0.020 nan 4.420 nan 0.000 0.268 570 P C -0.658 176.807 177.300 0.275 0.000 1.205 570 P CA 0.198 63.417 63.100 0.198 0.000 0.771 570 P CB 0.380 32.183 31.700 0.171 0.000 0.858 571 F N 3.776 123.873 119.950 0.246 0.000 2.539 571 F HA 0.152 4.705 4.527 0.043 0.000 0.340 571 F C -0.837 175.131 175.800 0.281 0.000 1.185 571 F CA -1.321 56.830 58.000 0.252 0.000 1.333 571 F CB -1.014 38.084 39.000 0.164 0.000 1.152 571 F HN 0.333 nan 8.300 nan 0.000 0.602 572 P HA 0.298 nan 4.420 nan 0.000 0.302 572 P C -0.874 176.635 177.300 0.348 0.000 1.307 572 P CA -0.280 63.053 63.100 0.389 0.000 0.754 572 P CB 1.095 33.012 31.700 0.361 0.000 1.298 573 T N -2.954 111.738 114.554 0.230 0.000 2.906 573 T HA 0.601 4.979 4.350 0.046 0.000 0.295 573 T C -0.931 173.765 174.700 -0.007 0.000 1.075 573 T CA -0.790 61.416 62.100 0.177 0.000 1.005 573 T CB 1.115 70.072 68.868 0.148 0.000 1.136 573 T HN 0.314 nan 8.240 nan 0.000 0.498 574 L N 1.182 122.317 121.223 -0.146 0.000 2.322 574 L HA 0.756 5.123 4.340 0.046 0.000 0.281 574 L C -0.427 176.295 176.870 -0.246 0.000 1.014 574 L CA -0.509 54.081 54.840 -0.416 0.000 0.815 574 L CB 1.452 42.935 42.059 -0.961 0.000 1.247 574 L HN 0.925 nan 8.230 nan 0.000 0.421 575 K N 5.677 125.970 120.400 -0.179 0.000 2.292 575 K HA 0.620 4.967 4.320 0.046 0.000 0.257 575 K C -1.792 174.731 176.600 -0.128 0.000 0.940 575 K CA -0.630 55.595 56.287 -0.102 0.000 0.811 575 K CB 1.213 33.684 32.500 -0.049 0.000 1.120 575 K HN 0.748 nan 8.250 nan 0.000 0.428 576 L N 2.800 123.955 121.223 -0.113 0.000 2.334 576 L HA 0.318 4.686 4.340 0.046 0.000 0.273 576 L C 0.057 176.873 176.870 -0.089 0.000 1.013 576 L CA -1.281 53.460 54.840 -0.166 0.000 0.816 576 L CB 1.583 43.570 42.059 -0.119 0.000 1.278 576 L HN 0.709 nan 8.230 nan 0.000 0.431 577 N N 3.274 121.910 118.700 -0.107 0.000 2.440 577 N HA 0.044 4.811 4.740 0.046 0.000 0.265 577 N C -1.943 173.526 175.510 -0.069 0.000 1.239 577 N CA -1.288 51.716 53.050 -0.078 0.000 0.909 577 N CB 1.223 39.656 38.487 -0.091 0.000 1.066 577 N HN 0.268 nan 8.380 nan 0.000 0.474 578 P HA -0.038 nan 4.420 nan 0.000 0.225 578 P C 0.197 177.453 177.300 -0.074 0.000 1.148 578 P CA 0.856 63.928 63.100 -0.046 0.000 0.779 578 P CB 0.352 32.033 31.700 -0.032 0.000 0.780 579 D N -0.698 119.645 120.400 -0.094 0.000 2.234 579 D HA -0.032 4.636 4.640 0.046 0.000 0.205 579 D C 0.771 176.967 176.300 -0.172 0.000 0.962 579 D CA 0.612 54.546 54.000 -0.110 0.000 0.855 579 D CB -0.124 40.620 40.800 -0.094 0.000 0.951 579 D HN 0.133 nan 8.370 nan 0.000 0.500 580 I N 2.206 122.615 120.570 -0.268 0.000 2.578 580 I HA -0.042 4.156 4.170 0.046 0.000 0.286 580 I C 1.343 177.234 176.117 -0.377 0.000 1.126 580 I CA 0.309 61.321 61.300 -0.479 0.000 1.380 580 I CB 0.379 37.744 38.000 -1.058 0.000 1.408 580 I HN -0.218 nan 8.210 nan 0.000 0.532 581 K N 4.413 124.651 120.400 -0.271 0.000 2.355 581 K HA 0.242 4.589 4.320 0.046 0.000 0.198 581 K C -0.012 176.510 176.600 -0.130 0.000 1.039 581 K CA 0.086 56.277 56.287 -0.160 0.000 1.075 581 K CB 0.622 33.056 32.500 -0.109 0.000 0.870 581 K HN 0.511 nan 8.250 nan 0.000 0.540 582 N N 1.002 119.598 118.700 -0.174 0.000 2.258 582 N HA 0.124 4.892 4.740 0.046 0.000 0.299 582 N C 0.668 176.160 175.510 -0.030 0.000 1.047 582 N CA -0.410 52.594 53.050 -0.078 0.000 0.814 582 N CB 2.257 40.709 38.487 -0.057 0.000 1.413 582 N HN -0.182 nan 8.380 nan 0.000 0.478 583 I N 2.110 122.748 120.570 0.114 0.000 2.315 583 I HA -0.238 3.960 4.170 0.046 0.000 0.251 583 I C 1.541 177.855 176.117 0.328 0.000 1.125 583 I CA 1.866 63.346 61.300 0.300 0.000 1.392 583 I CB 0.018 38.141 38.000 0.206 0.000 1.065 583 I HN 0.595 nan 8.210 nan 0.000 0.424 584 E N -0.247 120.057 120.200 0.174 0.000 2.435 584 E HA -0.105 4.272 4.350 0.046 0.000 0.195 584 E C 0.963 177.634 176.600 0.119 0.000 1.029 584 E CA 0.601 57.097 56.400 0.161 0.000 0.865 584 E CB 0.033 29.797 29.700 0.106 0.000 0.833 584 E HN 0.524 nan 8.360 nan 0.000 0.510 585 D N -0.338 120.070 120.400 0.014 0.000 2.339 585 D HA 0.004 4.672 4.640 0.046 0.000 0.217 585 D C -0.238 176.020 176.300 -0.070 0.000 1.050 585 D CA 0.160 54.119 54.000 -0.067 0.000 0.856 585 D CB 0.052 40.747 40.800 -0.175 0.000 0.922 585 D HN 0.051 nan 8.370 nan 0.000 0.518 586 F N 1.721 121.716 119.950 0.075 0.000 2.471 586 F HA 0.184 4.739 4.527 0.046 0.000 0.353 586 F C 1.596 177.493 175.800 0.161 0.000 1.113 586 F CA -0.093 57.962 58.000 0.093 0.000 1.262 586 F CB 0.720 39.824 39.000 0.174 0.000 1.146 586 F HN -0.267 nan 8.300 nan 0.000 0.578 587 T N 0.292 115.060 114.554 0.357 0.000 2.916 587 T HA 0.353 4.730 4.350 0.046 0.000 0.292 587 T C 0.663 175.577 174.700 0.356 0.000 1.064 587 T CA -0.767 61.494 62.100 0.269 0.000 1.011 587 T CB 1.362 70.317 68.868 0.145 0.000 1.152 587 T HN 0.450 nan 8.240 nan 0.000 0.510 588 I N 1.810 122.518 120.570 0.230 0.000 2.315 588 I HA -0.159 4.039 4.170 0.046 0.000 0.251 588 I C 2.347 178.617 176.117 0.254 0.000 1.125 588 I CA 2.394 63.811 61.300 0.195 0.000 1.392 588 I CB -0.458 37.573 38.000 0.053 0.000 1.065 588 I HN 0.858 nan 8.210 nan 0.000 0.424 589 S N -1.194 114.614 115.700 0.179 0.000 2.561 589 S HA -0.033 4.465 4.470 0.046 0.000 0.225 589 S C 1.379 176.055 174.600 0.127 0.000 0.977 589 S CA 0.544 58.822 58.200 0.130 0.000 0.926 589 S CB -0.540 62.701 63.200 0.070 0.000 0.769 589 S HN 0.455 nan 8.310 nan 0.000 0.533 590 D N 0.769 121.265 120.400 0.161 0.000 2.336 590 D HA 0.219 4.886 4.640 0.046 0.000 0.229 590 D C -0.761 175.384 176.300 -0.259 0.000 1.061 590 D CA 0.324 54.297 54.000 -0.046 0.000 0.875 590 D CB -0.057 40.696 40.800 -0.078 0.000 0.904 590 D HN 0.413 nan 8.370 nan 0.000 0.525 591 F N -0.143 119.808 119.950 0.003 0.000 2.520 591 F HA 0.402 4.958 4.527 0.048 0.000 0.322 591 F C 0.430 176.177 175.800 -0.088 0.000 1.103 591 F CA -0.691 57.267 58.000 -0.071 0.000 0.926 591 F CB 2.140 41.068 39.000 -0.120 0.000 1.154 591 F HN -0.477 nan 8.300 nan 0.000 0.453 592 T N 4.352 118.930 114.554 0.041 0.000 2.991 592 T HA 0.464 4.841 4.350 0.046 0.000 0.303 592 T C -0.958 173.697 174.700 -0.075 0.000 1.015 592 T CA -0.434 61.663 62.100 -0.005 0.000 1.007 592 T CB 1.351 70.218 68.868 -0.002 0.000 1.034 592 T HN 0.202 nan 8.240 nan 0.000 0.446 593 I N 3.780 124.308 120.570 -0.069 0.000 2.304 593 I HA 0.328 4.526 4.170 0.046 0.000 0.291 593 I C 0.347 176.471 176.117 0.013 0.000 1.018 593 I CA -0.422 60.818 61.300 -0.099 0.000 1.260 593 I CB 1.255 39.181 38.000 -0.123 0.000 1.390 593 I HN 0.629 nan 8.210 nan 0.000 0.475 594 Q N 5.650 125.470 119.800 0.034 0.000 2.309 594 Q HA 0.399 4.767 4.340 0.046 0.000 0.264 594 Q C -0.100 175.987 176.000 0.145 0.000 1.008 594 Q CA -0.737 55.117 55.803 0.085 0.000 0.853 594 Q CB 1.518 30.292 28.738 0.061 0.000 1.314 594 Q HN 0.435 nan 8.270 nan 0.000 0.448 595 N N 1.196 119.984 118.700 0.147 0.000 2.740 595 N HA -0.227 4.541 4.740 0.046 0.000 0.248 595 N C -1.431 174.226 175.510 0.245 0.000 1.062 595 N CA 0.695 53.840 53.050 0.157 0.000 0.704 595 N CB -0.944 37.624 38.487 0.135 0.000 0.968 595 N HN 0.554 nan 8.380 nan 0.000 0.547 596 Y N 0.943 121.308 120.300 0.109 0.000 2.486 596 Y HA 0.380 4.956 4.550 0.042 0.000 0.348 596 Y C -0.163 175.801 175.900 0.106 0.000 1.000 596 Y CA -0.603 57.590 58.100 0.155 0.000 1.253 596 Y CB 0.624 39.192 38.460 0.179 0.000 1.140 596 Y HN -0.021 nan 8.280 nan 0.000 0.526 597 V N 8.269 128.135 119.914 -0.080 0.000 2.448 597 V HA 0.420 4.567 4.120 0.046 0.000 0.295 597 V C -0.790 175.024 176.094 -0.468 0.000 1.025 597 V CA -0.537 61.512 62.300 -0.418 0.000 0.859 597 V CB 1.293 32.877 31.823 -0.398 0.000 0.988 597 V HN 0.901 nan 8.190 nan 0.000 0.431 598 H N 1.213 119.937 119.070 -0.577 0.000 2.990 598 H HA 0.634 5.216 4.556 0.044 0.000 0.343 598 H C -0.727 174.511 175.328 -0.150 0.000 1.270 598 H CA -0.931 54.943 56.048 -0.290 0.000 1.118 598 H CB 1.032 30.450 29.762 -0.573 0.000 1.861 598 H HN 0.548 nan 8.280 nan 0.000 0.544 599 H N -0.113 119.092 119.070 0.225 0.000 2.534 599 H HA 0.129 4.710 4.556 0.042 0.000 0.364 599 H C 0.098 175.541 175.328 0.191 0.000 1.328 599 H CA -0.008 56.145 56.048 0.175 0.000 1.415 599 H CB 1.121 30.956 29.762 0.123 0.000 1.573 599 H HN 0.851 nan 8.280 nan 0.000 0.601 600 E N 0.976 121.314 120.200 0.230 0.000 2.392 600 E HA 0.107 4.485 4.350 0.046 0.000 0.259 600 E C -0.306 176.354 176.600 0.100 0.000 1.108 600 E CA -0.935 55.556 56.400 0.152 0.000 0.916 600 E CB 0.746 30.500 29.700 0.089 0.000 0.989 600 E HN 0.408 nan 8.360 nan 0.000 0.432 601 K N 1.884 122.305 120.400 0.034 0.000 2.469 601 K HA 0.154 4.501 4.320 0.046 0.000 0.274 601 K C -0.817 175.781 176.600 -0.003 0.000 0.983 601 K CA 0.178 56.449 56.287 -0.026 0.000 0.974 601 K CB 0.442 32.908 32.500 -0.058 0.000 0.913 601 K HN 0.553 nan 8.250 nan 0.000 0.493 602 I N 1.877 122.435 120.570 -0.020 0.000 2.533 602 I HA 0.147 4.345 4.170 0.046 0.000 0.290 602 I C -0.745 175.359 176.117 -0.022 0.000 1.056 602 I CA -0.961 60.330 61.300 -0.015 0.000 1.057 602 I CB 2.227 40.214 38.000 -0.021 0.000 1.240 602 I HN 0.703 nan 8.210 nan 0.000 0.423 603 S N 6.207 121.901 115.700 -0.010 0.000 2.422 603 S HA 0.354 4.851 4.470 0.046 0.000 0.298 603 S C 1.057 175.640 174.600 -0.028 0.000 1.118 603 S CA -0.759 57.438 58.200 -0.006 0.000 1.083 603 S CB 0.632 63.841 63.200 0.015 0.000 0.971 603 S HN 0.542 nan 8.310 nan 0.000 0.478 604 M N 2.649 122.197 119.600 -0.087 0.000 2.447 604 M HA 0.070 4.578 4.480 0.046 0.000 0.264 604 M C 0.555 176.850 176.300 -0.008 0.000 1.095 604 M CA 0.683 55.864 55.300 -0.198 0.000 1.125 604 M CB -0.932 31.271 32.600 -0.663 0.000 1.389 604 M HN 0.510 nan 8.290 nan 0.000 0.459 605 D N 2.100 122.545 120.400 0.074 0.000 2.368 605 D HA 0.040 4.708 4.640 0.046 0.000 0.250 605 D C 0.135 176.504 176.300 0.115 0.000 1.142 605 D CA 0.459 54.556 54.000 0.162 0.000 0.925 605 D CB -0.248 40.619 40.800 0.111 0.000 0.896 605 D HN 0.465 nan 8.370 nan 0.000 0.525 606 M N 0.025 119.686 119.600 0.102 0.000 2.047 606 M HA 0.539 5.047 4.480 0.046 0.000 0.342 606 M C 0.073 176.425 176.300 0.086 0.000 1.058 606 M CA -0.652 54.690 55.300 0.071 0.000 0.991 606 M CB 1.934 34.563 32.600 0.048 0.000 1.474 606 M HN -0.293 nan 8.290 nan 0.000 0.419 607 A N 3.437 126.301 122.820 0.074 0.000 2.280 607 A HA 0.964 5.311 4.320 0.046 0.000 0.268 607 A C 0.334 177.948 177.584 0.050 0.000 1.111 607 A CA 0.237 52.315 52.037 0.069 0.000 0.814 607 A CB 0.414 19.443 19.000 0.049 0.000 1.093 607 A HN 1.344 nan 8.150 nan 0.000 0.498 608 A N 0.000 122.849 122.820 0.048 0.000 2.254 608 A HA 0.000 4.348 4.320 0.046 0.000 0.244 608 A CA 0.000 52.058 52.037 0.035 0.000 0.836 608 A CB 0.000 19.017 19.000 0.028 0.000 0.831 608 A HN 0.000 nan 8.150 nan 0.000 0.486