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 2wfe_1_C DATA FIRST_RESID 279 DATA SEQUENCE GYVGIKIRLT DVAPQAQELF KKESLDVKEN KVYLVAATLR PETMYGQTCC DATA SEQUENCE FVSPKIDYGV FDAGNGDYFI TTERAFKNMS FQNLTPKRGY YKPLFTINGK DATA SEQUENCE TLIGSRIDAP YAVNKNLRVL PMETVLATKG TGVVTCVPSD SPDDFVTTRD DATA SEQUENCE LANKPEYYGI EKDWVQTDIV PIVHTEKYGD KCAEFLVNDL KIQXXXXXVQ DATA SEQUENCE LANAKELAYK EGFYNGTMLI GKYKGDKVED AKPKVKQDLI DEGLAFVYNE DATA SEQUENCE P 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 279 G HA2 0.000 nan 3.960 nan 0.000 0.244 279 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 279 G C 0.000 174.716 174.900 -0.306 0.000 0.946 279 G CA 0.000 44.994 45.100 -0.177 0.000 0.502 280 Y N -0.340 119.850 120.300 -0.183 0.000 2.587 280 Y HA 0.686 5.236 4.550 -0.000 0.000 0.337 280 Y C 0.280 176.141 175.900 -0.066 0.000 1.065 280 Y CA -1.192 56.838 58.100 -0.115 0.000 1.126 280 Y CB 2.561 40.951 38.460 -0.117 0.000 1.279 280 Y HN 0.124 nan 8.280 nan 0.000 0.489 281 V N 1.439 121.412 119.914 0.098 0.000 2.370 281 V HA 0.531 4.650 4.120 -0.001 0.000 0.283 281 V C 0.173 176.178 176.094 -0.148 0.000 1.023 281 V CA -0.876 61.394 62.300 -0.051 0.000 0.857 281 V CB 1.190 32.966 31.823 -0.078 0.000 0.985 281 V HN 0.920 nan 8.190 nan 0.000 0.443 282 G N 5.667 114.168 108.800 -0.497 0.000 2.350 282 G HA2 0.532 4.492 3.960 -0.001 0.000 0.306 282 G HA3 0.532 4.492 3.960 -0.001 0.000 0.306 282 G C -0.325 174.152 174.900 -0.705 0.000 1.094 282 G CA -0.405 44.208 45.100 -0.810 0.000 0.953 282 G HN 0.506 nan 8.290 nan 0.000 0.420 283 I N 2.100 122.447 120.570 -0.373 0.000 2.352 283 I HA 0.152 4.322 4.170 -0.001 0.000 0.290 283 I C 0.380 176.359 176.117 -0.229 0.000 1.036 283 I CA -0.418 60.728 61.300 -0.255 0.000 1.336 283 I CB 1.423 39.328 38.000 -0.159 0.000 1.407 283 I HN 0.371 nan 8.210 nan 0.000 0.497 284 K N 7.111 127.377 120.400 -0.224 0.000 2.262 284 K HA 0.406 4.726 4.320 -0.001 0.000 0.288 284 K C -0.364 176.211 176.600 -0.042 0.000 1.090 284 K CA -0.066 56.063 56.287 -0.264 0.000 0.918 284 K CB 0.373 32.501 32.500 -0.621 0.000 1.139 284 K HN 0.450 nan 8.250 nan 0.000 0.462 285 I N 3.560 124.173 120.570 0.071 0.000 2.297 285 I HA 0.155 4.324 4.170 -0.001 0.000 0.291 285 I C 0.330 176.597 176.117 0.250 0.000 1.033 285 I CA -0.760 60.612 61.300 0.121 0.000 1.253 285 I CB 0.745 38.757 38.000 0.020 0.000 1.396 285 I HN 0.339 nan 8.210 nan 0.000 0.476 286 R N 5.774 126.440 120.500 0.277 0.000 2.370 286 R HA 0.249 4.589 4.340 -0.001 0.000 0.309 286 R C -0.921 175.373 176.300 -0.011 0.000 1.059 286 R CA -0.353 55.817 56.100 0.116 0.000 0.981 286 R CB 0.393 30.759 30.300 0.110 0.000 0.972 286 R HN 0.464 nan 8.270 nan 0.000 0.437 287 L N 5.141 126.320 121.223 -0.073 0.000 2.325 287 L HA 0.188 4.528 4.340 -0.001 0.000 0.284 287 L C 1.138 177.936 176.870 -0.120 0.000 1.089 287 L CA 0.824 55.604 54.840 -0.100 0.000 0.836 287 L CB 1.078 43.073 42.059 -0.107 0.000 1.184 287 L HN 1.031 nan 8.230 nan 0.000 0.444 288 T N -0.289 114.198 114.554 -0.112 0.000 3.004 288 T HA 0.215 4.565 4.350 -0.001 0.000 0.243 288 T C 0.074 174.702 174.700 -0.120 0.000 1.020 288 T CA 0.133 62.173 62.100 -0.100 0.000 1.145 288 T CB 0.059 68.883 68.868 -0.074 0.000 0.876 288 T HN 0.482 nan 8.240 nan 0.000 0.449 289 D N 1.592 121.907 120.400 -0.143 0.000 2.696 289 D HA 0.524 5.163 4.640 -0.001 0.000 0.251 289 D C -0.574 175.605 176.300 -0.202 0.000 1.188 289 D CA -0.683 53.223 54.000 -0.156 0.000 0.876 289 D CB 2.409 43.135 40.800 -0.124 0.000 1.334 289 D HN 0.415 nan 8.370 nan 0.000 0.540 290 V N -0.074 119.690 119.914 -0.251 0.000 2.732 290 V HA 0.784 4.904 4.120 -0.001 0.000 0.297 290 V C 0.727 176.700 176.094 -0.203 0.000 1.060 290 V CA -1.124 60.998 62.300 -0.297 0.000 1.038 290 V CB 1.030 32.545 31.823 -0.514 0.000 1.003 290 V HN 0.642 nan 8.190 nan 0.000 0.481 291 A N 4.988 127.706 122.820 -0.171 0.000 2.445 291 A HA 0.464 4.784 4.320 -0.001 0.000 0.242 291 A C -0.587 176.960 177.584 -0.061 0.000 1.075 291 A CA -0.791 51.185 52.037 -0.102 0.000 0.777 291 A CB -0.301 18.654 19.000 -0.074 0.000 1.013 291 A HN 0.845 nan 8.150 nan 0.000 0.493 292 P HA -0.283 nan 4.420 nan 0.000 0.216 292 P C 1.185 178.485 177.300 -0.000 0.000 1.154 292 P CA 1.931 65.025 63.100 -0.010 0.000 0.865 292 P CB -0.013 31.695 31.700 0.014 0.000 0.789 293 Q N -0.360 119.450 119.800 0.017 0.000 2.369 293 Q HA 0.017 4.357 4.340 -0.001 0.000 0.206 293 Q C 1.941 177.970 176.000 0.049 0.000 0.963 293 Q CA 1.638 57.460 55.803 0.032 0.000 0.894 293 Q CB -1.073 27.690 28.738 0.042 0.000 0.965 293 Q HN 0.188 nan 8.270 nan 0.000 0.475 294 A N 1.297 124.142 122.820 0.042 0.000 1.970 294 A HA -0.108 4.212 4.320 -0.001 0.000 0.216 294 A C 2.155 179.802 177.584 0.104 0.000 1.170 294 A CA 0.841 52.940 52.037 0.104 0.000 0.645 294 A CB -0.294 18.723 19.000 0.028 0.000 0.816 294 A HN 0.394 nan 8.150 nan 0.000 0.447 295 Q N -0.425 119.365 119.800 -0.017 0.000 2.112 295 Q HA -0.275 4.065 4.340 -0.001 0.000 0.206 295 Q C 1.970 177.990 176.000 0.032 0.000 0.987 295 Q CA 1.931 57.717 55.803 -0.029 0.000 0.858 295 Q CB -0.202 28.505 28.738 -0.052 0.000 0.905 295 Q HN 0.684 nan 8.270 nan 0.000 0.420 296 E N 0.569 120.783 120.200 0.023 0.000 2.058 296 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 296 E C 1.757 178.350 176.600 -0.012 0.000 0.997 296 E CA 0.878 57.280 56.400 0.004 0.000 0.801 296 E CB -0.222 29.477 29.700 -0.002 0.000 0.746 296 E HN 0.165 nan 8.360 nan 0.000 0.450 297 L N -0.595 120.638 121.223 0.016 0.000 2.017 297 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 297 L C 1.896 178.608 176.870 -0.264 0.000 1.073 297 L CA 1.577 56.356 54.840 -0.103 0.000 0.745 297 L CB -0.371 41.680 42.059 -0.013 0.000 0.894 297 L HN 0.120 nan 8.230 nan 0.000 0.432 298 F N -0.023 119.779 119.950 -0.247 0.000 2.134 298 F HA -0.198 4.329 4.527 -0.001 0.000 0.299 298 F C 2.554 178.219 175.800 -0.225 0.000 1.097 298 F CA 1.618 59.474 58.000 -0.240 0.000 1.264 298 F CB -0.581 38.365 39.000 -0.090 0.000 1.001 298 F HN 0.024 nan 8.300 nan 0.000 0.479 299 K N 0.378 120.796 120.400 0.030 0.000 2.032 299 K HA -0.235 4.085 4.320 -0.001 0.000 0.209 299 K C 2.155 178.699 176.600 -0.092 0.000 1.048 299 K CA 1.555 57.825 56.287 -0.028 0.000 0.927 299 K CB -0.168 32.321 32.500 -0.019 0.000 0.712 299 K HN 0.060 nan 8.250 nan 0.000 0.441 300 K N 0.389 120.708 120.400 -0.135 0.000 2.283 300 K HA -0.134 4.185 4.320 -0.001 0.000 0.202 300 K C 0.809 177.269 176.600 -0.232 0.000 1.048 300 K CA 1.226 57.415 56.287 -0.163 0.000 0.948 300 K CB 0.240 32.642 32.500 -0.163 0.000 0.742 300 K HN -0.032 nan 8.250 nan 0.000 0.458 301 E N -0.410 119.577 120.200 -0.355 0.000 2.496 301 E HA 0.136 4.485 4.350 -0.001 0.000 0.200 301 E C -0.544 175.907 176.600 -0.248 0.000 1.016 301 E CA 0.005 56.156 56.400 -0.414 0.000 0.962 301 E CB 0.516 29.655 29.700 -0.935 0.000 1.071 301 E HN 0.199 nan 8.360 nan 0.000 0.457 302 S N -0.879 114.725 115.700 -0.160 0.000 3.380 302 S HA -0.250 4.220 4.470 -0.001 0.000 0.300 302 S C -0.034 174.522 174.600 -0.073 0.000 1.255 302 S CA 0.722 58.869 58.200 -0.088 0.000 0.963 302 S CB -1.452 61.710 63.200 -0.063 0.000 1.106 302 S HN 0.322 nan 8.310 nan 0.000 0.629 303 L N 2.256 123.425 121.223 -0.091 0.000 2.296 303 L HA 0.784 5.123 4.340 -0.001 0.000 0.286 303 L C -0.597 176.325 176.870 0.087 0.000 1.023 303 L CA -0.191 54.613 54.840 -0.059 0.000 0.812 303 L CB 1.514 43.476 42.059 -0.162 0.000 1.223 303 L HN 0.099 nan 8.230 nan 0.000 0.421 304 D N 2.816 123.242 120.400 0.042 0.000 2.502 304 D HA 0.224 4.863 4.640 -0.001 0.000 0.249 304 D C 0.874 177.183 176.300 0.015 0.000 1.092 304 D CA -0.319 53.703 54.000 0.036 0.000 0.839 304 D CB 1.978 42.782 40.800 0.007 0.000 1.264 304 D HN 0.379 nan 8.370 nan 0.000 0.511 305 V N 2.375 122.273 119.914 -0.027 0.000 2.913 305 V HA -0.062 4.057 4.120 -0.001 0.000 0.260 305 V C 1.793 177.856 176.094 -0.052 0.000 1.098 305 V CA 0.873 63.137 62.300 -0.060 0.000 1.121 305 V CB -0.500 31.228 31.823 -0.158 0.000 0.714 305 V HN 0.324 nan 8.190 nan 0.000 0.487 306 K N 0.708 121.083 120.400 -0.042 0.000 1.975 306 K HA -0.023 4.297 4.320 -0.001 0.000 0.210 306 K C 2.217 178.813 176.600 -0.007 0.000 1.041 306 K CA 1.661 57.931 56.287 -0.029 0.000 0.942 306 K CB -0.481 32.002 32.500 -0.028 0.000 0.729 306 K HN 0.528 nan 8.250 nan 0.000 0.439 307 E N 0.995 121.198 120.200 0.005 0.000 2.338 307 E HA -0.051 4.299 4.350 -0.001 0.000 0.197 307 E C 0.357 176.984 176.600 0.045 0.000 1.007 307 E CA 0.483 56.896 56.400 0.022 0.000 0.849 307 E CB -0.099 29.614 29.700 0.022 0.000 0.774 307 E HN 0.300 nan 8.360 nan 0.000 0.506 308 N N 0.858 119.592 118.700 0.057 0.000 2.225 308 N HA 0.135 4.875 4.740 -0.001 0.000 0.298 308 N C -0.862 174.703 175.510 0.090 0.000 1.076 308 N CA -0.499 52.624 53.050 0.122 0.000 0.792 308 N CB 1.909 40.527 38.487 0.218 0.000 1.498 308 N HN -0.155 nan 8.380 nan 0.000 0.474 309 K N 1.699 122.146 120.400 0.078 0.000 2.349 309 K HA 0.257 4.577 4.320 -0.001 0.000 0.289 309 K C -0.599 175.933 176.600 -0.113 0.000 1.064 309 K CA -0.245 55.973 56.287 -0.114 0.000 0.947 309 K CB 0.934 33.357 32.500 -0.129 0.000 1.007 309 K HN 0.183 nan 8.250 nan 0.000 0.478 310 V N 4.503 124.279 119.914 -0.231 0.000 2.409 310 V HA 0.286 4.405 4.120 -0.001 0.000 0.291 310 V C -1.109 174.882 176.094 -0.172 0.000 1.020 310 V CA -0.958 61.325 62.300 -0.027 0.000 0.848 310 V CB 0.394 32.273 31.823 0.094 0.000 0.990 310 V HN 0.542 nan 8.190 nan 0.000 0.430 311 Y N 4.131 124.593 120.300 0.270 0.000 2.331 311 Y HA 0.575 5.125 4.550 -0.000 0.000 0.334 311 Y C 0.037 175.990 175.900 0.089 0.000 0.960 311 Y CA -0.886 57.308 58.100 0.157 0.000 1.130 311 Y CB 1.672 40.221 38.460 0.148 0.000 1.164 311 Y HN 0.471 nan 8.280 nan 0.000 0.458 312 L N 4.287 125.605 121.223 0.159 0.000 2.410 312 L HA 0.292 4.631 4.340 -0.001 0.000 0.273 312 L C -0.449 176.418 176.870 -0.004 0.000 1.144 312 L CA -0.439 54.429 54.840 0.047 0.000 0.863 312 L CB 0.357 42.403 42.059 -0.023 0.000 1.140 312 L HN 0.367 nan 8.230 nan 0.000 0.463 313 V N 3.907 123.784 119.914 -0.062 0.000 2.333 313 V HA 0.538 4.658 4.120 -0.001 0.000 0.274 313 V C 0.374 176.401 176.094 -0.112 0.000 1.028 313 V CA -0.477 61.724 62.300 -0.165 0.000 0.851 313 V CB 1.171 32.818 31.823 -0.294 0.000 1.000 313 V HN 0.830 nan 8.190 nan 0.000 0.456 314 A N 4.457 127.209 122.820 -0.114 0.000 2.318 314 A HA 0.888 5.207 4.320 -0.001 0.000 0.324 314 A C 0.252 177.791 177.584 -0.075 0.000 1.170 314 A CA -0.379 51.622 52.037 -0.061 0.000 0.810 314 A CB 1.158 20.141 19.000 -0.029 0.000 1.198 314 A HN 1.152 nan 8.150 nan 0.000 0.484 315 A N 1.793 124.599 122.820 -0.024 0.000 2.363 315 A HA 0.696 5.015 4.320 -0.001 0.000 0.270 315 A C 0.344 178.005 177.584 0.129 0.000 1.121 315 A CA 0.191 52.258 52.037 0.050 0.000 0.800 315 A CB 0.465 19.468 19.000 0.006 0.000 1.052 315 A HN 1.212 nan 8.150 nan 0.000 0.493 316 T N 1.218 115.879 114.554 0.178 0.000 2.883 316 T HA 0.522 4.872 4.350 -0.001 0.000 0.301 316 T C 0.170 174.955 174.700 0.143 0.000 1.158 316 T CA -0.504 61.694 62.100 0.163 0.000 1.007 316 T CB 0.744 69.653 68.868 0.069 0.000 1.186 316 T HN 0.429 nan 8.240 nan 0.000 0.499 317 L N 2.025 123.302 121.223 0.091 0.000 2.693 317 L HA 0.439 4.779 4.340 -0.001 0.000 0.235 317 L C 1.178 178.083 176.870 0.059 0.000 1.127 317 L CA 0.064 54.905 54.840 0.002 0.000 0.914 317 L CB 0.178 42.211 42.059 -0.043 0.000 1.193 317 L HN 0.385 nan 8.230 nan 0.000 0.502 318 R N 0.619 121.161 120.500 0.070 0.000 2.748 318 R HA 0.201 4.540 4.340 -0.001 0.000 0.283 318 R C -1.842 174.472 176.300 0.024 0.000 1.507 318 R CA -1.272 54.859 56.100 0.050 0.000 1.666 318 R CB 0.692 31.035 30.300 0.072 0.000 1.237 318 R HN -0.071 nan 8.270 nan 0.000 0.633 319 P HA -0.213 nan 4.420 nan 0.000 0.222 319 P C 0.952 178.233 177.300 -0.032 0.000 1.147 319 P CA 1.174 64.244 63.100 -0.049 0.000 0.790 319 P CB 0.355 32.010 31.700 -0.074 0.000 0.780 320 E N 0.813 121.035 120.200 0.036 0.000 2.268 320 E HA -0.123 4.227 4.350 -0.001 0.000 0.195 320 E C 1.246 177.971 176.600 0.208 0.000 0.995 320 E CA 1.713 58.193 56.400 0.134 0.000 0.836 320 E CB -1.436 28.333 29.700 0.116 0.000 0.763 320 E HN 0.311 nan 8.360 nan 0.000 0.491 321 T N -2.095 112.532 114.554 0.122 0.000 3.107 321 T HA 0.153 4.502 4.350 -0.001 0.000 0.249 321 T C 1.616 176.385 174.700 0.115 0.000 1.096 321 T CA -0.234 61.955 62.100 0.149 0.000 1.012 321 T CB -0.030 68.901 68.868 0.104 0.000 0.977 321 T HN -0.107 nan 8.240 nan 0.000 0.527 322 M N 0.822 120.421 119.600 -0.002 0.000 2.358 322 M HA 0.051 4.530 4.480 -0.001 0.000 0.264 322 M C 1.343 177.620 176.300 -0.039 0.000 1.064 322 M CA 0.905 56.161 55.300 -0.072 0.000 1.093 322 M CB -1.311 31.181 32.600 -0.179 0.000 1.401 322 M HN 0.401 nan 8.290 nan 0.000 0.440 323 Y N -0.052 120.320 120.300 0.121 0.000 2.207 323 Y HA -0.083 4.467 4.550 -0.001 0.000 0.287 323 Y C 2.404 178.343 175.900 0.066 0.000 1.156 323 Y CA 1.359 59.520 58.100 0.102 0.000 1.182 323 Y CB -0.997 37.516 38.460 0.089 0.000 0.979 323 Y HN 0.317 nan 8.280 nan 0.000 0.521 324 G N -0.350 108.579 108.800 0.214 0.000 3.383 324 G HA2 0.069 4.028 3.960 -0.001 0.000 0.251 324 G HA3 0.069 4.028 3.960 -0.001 0.000 0.251 324 G C 0.006 174.959 174.900 0.089 0.000 1.203 324 G CA -0.358 44.825 45.100 0.140 0.000 0.852 324 G HN 0.245 nan 8.290 nan 0.000 0.531 325 Q N 0.331 120.168 119.800 0.062 0.000 2.311 325 Q HA 0.227 4.567 4.340 -0.001 0.000 0.272 325 Q C 1.321 177.322 176.000 0.001 0.000 1.012 325 Q CA 0.648 56.459 55.803 0.013 0.000 0.891 325 Q CB 0.888 29.620 28.738 -0.011 0.000 1.201 325 Q HN 0.361 nan 8.270 nan 0.000 0.391 326 T N -2.435 112.100 114.554 -0.032 0.000 2.959 326 T HA 0.213 4.563 4.350 -0.001 0.000 0.254 326 T C 0.742 175.388 174.700 -0.091 0.000 1.003 326 T CA 0.245 62.326 62.100 -0.033 0.000 0.950 326 T CB 0.007 68.875 68.868 -0.001 0.000 1.090 326 T HN 0.778 nan 8.240 nan 0.000 0.503 327 C N -0.537 118.654 119.300 -0.183 0.000 3.188 327 C HA 0.858 5.317 4.460 -0.001 0.000 0.375 327 C C -1.467 173.312 174.990 -0.351 0.000 2.362 327 C CA -0.879 57.983 59.018 -0.260 0.000 1.150 327 C CB 1.447 29.002 27.740 -0.309 0.000 2.728 327 C HN 0.552 nan 8.230 nan 0.000 0.419 328 C N 0.906 119.951 119.300 -0.425 0.000 2.782 328 C HA 0.807 5.266 4.460 -0.001 0.000 0.328 328 C C -1.730 173.060 174.990 -0.332 0.000 1.145 328 C CA -0.271 58.540 59.018 -0.345 0.000 1.358 328 C CB 0.353 27.986 27.740 -0.178 0.000 1.841 328 C HN 0.681 nan 8.230 nan 0.000 0.477 329 F N 5.020 124.965 119.950 -0.008 0.000 2.436 329 F HA 0.684 5.210 4.527 -0.001 0.000 0.340 329 F C 0.504 176.309 175.800 0.008 0.000 1.113 329 F CA -0.505 57.497 58.000 0.004 0.000 1.022 329 F CB 1.854 40.866 39.000 0.019 0.000 1.128 329 F HN 0.603 nan 8.300 nan 0.000 0.466 330 V N -0.513 119.547 119.914 0.244 0.000 3.040 330 V HA 0.754 4.873 4.120 -0.001 0.000 0.312 330 V C -0.504 175.734 176.094 0.240 0.000 1.115 330 V CA -0.943 61.472 62.300 0.191 0.000 0.998 330 V CB 1.605 33.412 31.823 -0.026 0.000 1.042 330 V HN 0.679 nan 8.190 nan 0.000 0.433 331 S N 2.408 118.304 115.700 0.326 0.000 2.499 331 S HA 0.570 5.039 4.470 -0.001 0.000 0.279 331 S C -1.590 173.146 174.600 0.226 0.000 1.219 331 S CA -1.232 57.094 58.200 0.210 0.000 1.062 331 S CB 1.409 64.688 63.200 0.133 0.000 0.978 331 S HN 0.765 nan 8.310 nan 0.000 0.489 332 P HA -0.024 nan 4.420 nan 0.000 0.219 332 P C 0.447 177.806 177.300 0.099 0.000 1.146 332 P CA 1.191 64.369 63.100 0.130 0.000 0.808 332 P CB 0.131 31.889 31.700 0.097 0.000 0.779 333 K N -1.271 119.169 120.400 0.068 0.000 2.404 333 K HA 0.150 4.469 4.320 -0.001 0.000 0.194 333 K C 0.524 177.114 176.600 -0.017 0.000 1.023 333 K CA 0.052 56.355 56.287 0.028 0.000 1.094 333 K CB 0.080 32.592 32.500 0.019 0.000 0.841 333 K HN 0.213 nan 8.250 nan 0.000 0.523 334 I N 1.842 122.380 120.570 -0.053 0.000 2.331 334 I HA 0.062 4.232 4.170 -0.001 0.000 0.292 334 I C -0.360 175.602 176.117 -0.259 0.000 0.998 334 I CA -0.604 60.546 61.300 -0.251 0.000 1.267 334 I CB 1.208 38.874 38.000 -0.557 0.000 1.386 334 I HN -0.087 nan 8.210 nan 0.000 0.476 335 D N 7.015 127.298 120.400 -0.196 0.000 2.393 335 D HA 0.168 4.808 4.640 -0.001 0.000 0.232 335 D C -0.548 175.671 176.300 -0.135 0.000 1.192 335 D CA 0.073 54.022 54.000 -0.085 0.000 0.882 335 D CB 0.438 41.220 40.800 -0.030 0.000 1.038 335 D HN 0.233 nan 8.370 nan 0.000 0.499 336 Y N 0.355 120.668 120.300 0.021 0.000 2.304 336 Y HA 0.385 4.935 4.550 -0.001 0.000 0.327 336 Y C 1.531 177.377 175.900 -0.089 0.000 1.209 336 Y CA -0.410 57.699 58.100 0.016 0.000 1.299 336 Y CB 1.010 39.490 38.460 0.032 0.000 1.249 336 Y HN 0.222 nan 8.280 nan 0.000 0.519 337 G N 0.865 109.682 108.800 0.030 0.000 2.389 337 G HA2 0.508 4.467 3.960 -0.001 0.000 0.317 337 G HA3 0.508 4.467 3.960 -0.001 0.000 0.317 337 G C -1.464 173.020 174.900 -0.692 0.000 1.137 337 G CA -0.644 44.172 45.100 -0.474 0.000 0.870 337 G HN 0.456 nan 8.290 nan 0.000 0.496 338 V N 1.790 121.088 119.914 -1.026 0.000 2.347 338 V HA 0.467 4.586 4.120 -0.001 0.000 0.280 338 V C -0.786 174.793 176.094 -0.859 0.000 1.021 338 V CA -0.435 61.352 62.300 -0.854 0.000 0.847 338 V CB 0.303 31.408 31.823 -1.197 0.000 0.990 338 V HN 0.513 nan 8.190 nan 0.000 0.444 339 F N 1.747 121.501 119.950 -0.328 0.000 2.522 339 F HA 0.469 4.995 4.527 -0.000 0.000 0.324 339 F C 0.377 176.028 175.800 -0.247 0.000 1.077 339 F CA -0.963 56.745 58.000 -0.487 0.000 0.944 339 F CB 1.263 39.387 39.000 -1.460 0.000 1.175 339 F HN 0.373 nan 8.300 nan 0.000 0.468 340 D N 1.340 121.746 120.400 0.010 0.000 2.343 340 D HA 0.345 4.985 4.640 -0.001 0.000 0.255 340 D C 0.298 176.491 176.300 -0.178 0.000 1.187 340 D CA 0.203 54.112 54.000 -0.151 0.000 0.875 340 D CB 1.568 42.335 40.800 -0.055 0.000 1.136 340 D HN 0.637 nan 8.370 nan 0.000 0.469 341 A N 2.930 125.488 122.820 -0.436 0.000 2.390 341 A HA 0.588 4.908 4.320 -0.001 0.000 0.232 341 A C 1.078 178.432 177.584 -0.382 0.000 1.233 341 A CA 0.648 52.358 52.037 -0.545 0.000 0.907 341 A CB -0.342 17.833 19.000 -1.375 0.000 0.967 341 A HN 0.952 nan 8.150 nan 0.000 0.512 342 G N -0.290 108.322 108.800 -0.312 0.000 2.710 342 G HA2 0.002 3.961 3.960 -0.001 0.000 0.668 342 G HA3 0.002 3.961 3.960 -0.001 0.000 0.668 342 G C 0.051 174.837 174.900 -0.190 0.000 1.320 342 G CA -0.202 44.770 45.100 -0.213 0.000 0.860 342 G HN 0.817 nan 8.290 nan 0.000 0.538 343 N N -1.059 117.570 118.700 -0.118 0.000 2.809 343 N HA -0.153 4.586 4.740 -0.001 0.000 0.244 343 N C 1.878 177.346 175.510 -0.071 0.000 1.018 343 N CA 3.338 56.346 53.050 -0.069 0.000 0.917 343 N CB -1.284 37.183 38.487 -0.033 0.000 1.130 343 N HN 2.707 nan 8.380 nan 0.000 0.591 344 G N -0.679 108.035 108.800 -0.143 0.000 2.182 344 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.248 344 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.248 344 G C -0.535 174.235 174.900 -0.218 0.000 1.042 344 G CA 0.407 45.410 45.100 -0.161 0.000 0.775 344 G HN 0.511 nan 8.290 nan 0.000 0.501 345 D N -1.053 119.150 120.400 -0.329 0.000 2.387 345 D HA 0.746 5.386 4.640 -0.001 0.000 0.255 345 D C -0.107 175.831 176.300 -0.603 0.000 1.081 345 D CA 0.000 53.880 54.000 -0.200 0.000 0.994 345 D CB 0.680 41.505 40.800 0.043 0.000 1.127 345 D HN 0.215 nan 8.370 nan 0.000 0.513 346 Y N -0.187 120.183 120.300 0.117 0.000 2.396 346 Y HA 0.384 4.934 4.550 -0.001 0.000 0.332 346 Y C -0.895 175.267 175.900 0.436 0.000 1.034 346 Y CA -0.984 57.184 58.100 0.112 0.000 1.057 346 Y CB 1.191 39.691 38.460 0.067 0.000 1.220 346 Y HN 0.127 nan 8.280 nan 0.000 0.440 347 F N 3.919 124.011 119.950 0.238 0.000 2.436 347 F HA 0.551 5.077 4.527 -0.001 0.000 0.340 347 F C -0.036 175.882 175.800 0.196 0.000 1.113 347 F CA -2.005 56.135 58.000 0.233 0.000 1.022 347 F CB 1.346 40.476 39.000 0.217 0.000 1.128 347 F HN 0.292 nan 8.300 nan 0.000 0.466 348 I N 3.696 124.469 120.570 0.338 0.000 2.354 348 I HA 0.452 4.622 4.170 -0.001 0.000 0.286 348 I C -0.211 176.045 176.117 0.232 0.000 1.007 348 I CA -0.065 61.358 61.300 0.205 0.000 1.167 348 I CB 1.234 39.282 38.000 0.081 0.000 1.320 348 I HN 0.670 nan 8.210 nan 0.000 0.458 349 T N 0.066 114.851 114.554 0.386 0.000 2.648 349 T HA 0.339 4.688 4.350 -0.001 0.000 0.304 349 T C -0.074 174.936 174.700 0.517 0.000 1.312 349 T CA -0.924 61.432 62.100 0.427 0.000 1.023 349 T CB 1.171 70.196 68.868 0.263 0.000 1.612 349 T HN 0.472 nan 8.240 nan 0.000 0.487 350 T N -0.852 113.905 114.554 0.339 0.000 2.903 350 T HA 0.238 4.588 4.350 -0.001 0.000 0.314 350 T C 1.175 176.039 174.700 0.273 0.000 1.078 350 T CA 0.259 62.464 62.100 0.175 0.000 1.114 350 T CB 0.791 69.690 68.868 0.052 0.000 0.987 350 T HN 0.908 nan 8.240 nan 0.000 0.548 351 E N 1.245 121.599 120.200 0.257 0.000 2.110 351 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 351 E C 2.217 178.924 176.600 0.178 0.000 0.988 351 E CA 1.298 57.918 56.400 0.366 0.000 0.804 351 E CB -0.206 29.657 29.700 0.272 0.000 0.745 351 E HN 0.708 nan 8.360 nan 0.000 0.458 352 R N -0.078 120.471 120.500 0.082 0.000 2.075 352 R HA -0.059 4.280 4.340 -0.001 0.000 0.232 352 R C 2.189 178.490 176.300 0.000 0.000 1.126 352 R CA 1.311 57.415 56.100 0.007 0.000 0.963 352 R CB -0.458 29.844 30.300 0.004 0.000 0.858 352 R HN 0.292 nan 8.270 nan 0.000 0.435 353 A N 0.521 123.363 122.820 0.037 0.000 1.877 353 A HA -0.205 4.115 4.320 -0.001 0.000 0.216 353 A C 1.967 179.531 177.584 -0.033 0.000 1.186 353 A CA 1.303 53.355 52.037 0.025 0.000 0.620 353 A CB -0.831 18.178 19.000 0.016 0.000 0.822 353 A HN 0.489 nan 8.150 nan 0.000 0.443 354 F N 0.516 120.303 119.950 -0.272 0.000 2.365 354 F HA -0.067 4.460 4.527 -0.000 0.000 0.300 354 F C 2.137 177.749 175.800 -0.312 0.000 1.090 354 F CA 1.713 59.431 58.000 -0.470 0.000 1.408 354 F CB -0.039 38.156 39.000 -1.342 0.000 1.060 354 F HN 0.184 nan 8.300 nan 0.000 0.534 355 K N 0.187 120.460 120.400 -0.212 0.000 2.026 355 K HA -0.224 4.096 4.320 -0.001 0.000 0.208 355 K C 1.994 178.524 176.600 -0.116 0.000 1.048 355 K CA 1.510 57.608 56.287 -0.316 0.000 0.929 355 K CB -0.331 31.873 32.500 -0.493 0.000 0.713 355 K HN 0.202 nan 8.250 nan 0.000 0.439 356 N N 0.886 119.565 118.700 -0.035 0.000 2.069 356 N HA -0.141 4.599 4.740 -0.001 0.000 0.191 356 N C 1.833 177.388 175.510 0.074 0.000 1.031 356 N CA 1.530 54.640 53.050 0.099 0.000 0.852 356 N CB -0.188 38.397 38.487 0.163 0.000 1.018 356 N HN 0.258 nan 8.380 nan 0.000 0.423 357 M N 0.368 119.920 119.600 -0.081 0.000 2.202 357 M HA -0.132 4.348 4.480 -0.001 0.000 0.262 357 M C 2.047 178.177 176.300 -0.283 0.000 1.063 357 M CA 1.306 56.519 55.300 -0.145 0.000 1.097 357 M CB -0.322 32.118 32.600 -0.267 0.000 1.382 357 M HN 0.166 nan 8.290 nan 0.000 0.413 358 S N 0.126 115.542 115.700 -0.473 0.000 2.423 358 S HA -0.077 4.393 4.470 -0.001 0.000 0.231 358 S C 1.364 175.669 174.600 -0.492 0.000 1.014 358 S CA 0.851 58.712 58.200 -0.565 0.000 0.965 358 S CB -0.764 62.031 63.200 -0.675 0.000 0.785 358 S HN 0.493 nan 8.310 nan 0.000 0.495 359 F N 1.481 121.374 119.950 -0.095 0.000 2.732 359 F HA 0.372 4.899 4.527 -0.000 0.000 0.303 359 F C 1.908 177.692 175.800 -0.027 0.000 1.110 359 F CA -0.193 57.781 58.000 -0.045 0.000 1.355 359 F CB -0.029 38.949 39.000 -0.037 0.000 1.081 359 F HN 0.221 nan 8.300 nan 0.000 0.565 360 Q N -0.265 119.582 119.800 0.078 0.000 2.157 360 Q HA 0.153 4.492 4.340 -0.001 0.000 0.229 360 Q C -0.318 175.694 176.000 0.020 0.000 0.827 360 Q CA -0.201 55.646 55.803 0.073 0.000 1.055 360 Q CB -0.009 28.801 28.738 0.120 0.000 1.157 360 Q HN 0.292 nan 8.270 nan 0.000 0.482 361 N N 0.765 119.447 118.700 -0.030 0.000 2.714 361 N HA -0.197 4.542 4.740 -0.001 0.000 0.252 361 N C -0.311 175.149 175.510 -0.082 0.000 1.014 361 N CA 0.085 53.101 53.050 -0.058 0.000 0.735 361 N CB -0.531 37.941 38.487 -0.026 0.000 0.924 361 N HN 0.311 nan 8.380 nan 0.000 0.540 362 L N -1.185 119.958 121.223 -0.134 0.000 2.959 362 L HA 0.227 4.567 4.340 -0.001 0.000 0.259 362 L C 0.806 177.539 176.870 -0.229 0.000 1.185 362 L CA 0.029 54.757 54.840 -0.187 0.000 0.998 362 L CB 0.490 42.425 42.059 -0.207 0.000 1.337 362 L HN 0.300 nan 8.230 nan 0.000 0.555 363 T N -5.803 108.620 114.554 -0.218 0.000 2.887 363 T HA 0.488 4.838 4.350 -0.001 0.000 0.292 363 T C -2.126 172.498 174.700 -0.126 0.000 1.087 363 T CA -1.496 60.490 62.100 -0.190 0.000 1.009 363 T CB 1.854 70.542 68.868 -0.300 0.000 1.203 363 T HN -0.323 nan 8.240 nan 0.000 0.518 364 P HA 0.013 nan 4.420 nan 0.000 0.214 364 P C -0.035 177.222 177.300 -0.072 0.000 1.163 364 P CA 1.249 64.305 63.100 -0.073 0.000 0.889 364 P CB 0.159 31.825 31.700 -0.057 0.000 0.790 365 K N -0.246 120.121 120.400 -0.055 0.000 2.507 365 K HA 0.245 4.565 4.320 -0.001 0.000 0.252 365 K C -0.354 176.203 176.600 -0.071 0.000 0.943 365 K CA -0.957 55.294 56.287 -0.060 0.000 0.808 365 K CB 1.379 33.836 32.500 -0.072 0.000 1.142 365 K HN -0.153 nan 8.250 nan 0.000 0.426 366 R N 2.514 122.948 120.500 -0.109 0.000 2.401 366 R HA 0.240 4.580 4.340 -0.001 0.000 0.299 366 R C 0.476 176.638 176.300 -0.230 0.000 1.064 366 R CA 1.269 57.242 56.100 -0.211 0.000 1.000 366 R CB 0.353 30.561 30.300 -0.152 0.000 0.973 366 R HN 0.839 nan 8.270 nan 0.000 0.438 367 G N 2.210 110.708 108.800 -0.504 0.000 2.195 367 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.224 367 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.224 367 G C -0.717 174.166 174.900 -0.028 0.000 0.990 367 G CA 0.160 45.067 45.100 -0.320 0.000 0.639 367 G HN 0.677 nan 8.290 nan 0.000 0.514 368 Y N 1.400 121.611 120.300 -0.149 0.000 2.335 368 Y HA 0.567 5.117 4.550 -0.001 0.000 0.339 368 Y C 0.697 176.640 175.900 0.072 0.000 0.987 368 Y CA -0.803 57.237 58.100 -0.101 0.000 1.140 368 Y CB 0.761 39.187 38.460 -0.057 0.000 1.173 368 Y HN 0.411 nan 8.280 nan 0.000 0.486 369 Y N 2.662 122.737 120.300 -0.375 0.000 2.830 369 Y HA 0.397 4.947 4.550 -0.000 0.000 0.255 369 Y C -0.251 175.689 175.900 0.067 0.000 1.130 369 Y CA -1.059 57.062 58.100 0.035 0.000 1.217 369 Y CB -0.448 38.024 38.460 0.021 0.000 1.296 369 Y HN 0.306 nan 8.280 nan 0.000 0.571 370 K N 5.198 125.205 120.400 -0.654 0.000 2.349 370 K HA 0.239 4.559 4.320 -0.001 0.000 0.289 370 K C -2.467 174.100 176.600 -0.055 0.000 1.064 370 K CA -1.714 54.379 56.287 -0.324 0.000 0.947 370 K CB 0.664 32.884 32.500 -0.467 0.000 1.007 370 K HN 0.110 nan 8.250 nan 0.000 0.478 371 P HA 0.017 nan 4.420 nan 0.000 0.274 371 P C 0.688 177.833 177.300 -0.259 0.000 1.237 371 P CA -0.209 62.587 63.100 -0.507 0.000 0.793 371 P CB 0.810 31.970 31.700 -0.901 0.000 0.977 372 L N 0.700 121.755 121.223 -0.279 0.000 2.056 372 L HA -0.018 4.322 4.340 -0.001 0.000 0.207 372 L C 1.108 178.005 176.870 0.045 0.000 1.078 372 L CA 1.654 56.458 54.840 -0.060 0.000 0.749 372 L CB -0.689 41.373 42.059 0.007 0.000 0.901 372 L HN 0.478 nan 8.230 nan 0.000 0.433 373 F N -2.941 116.853 119.950 -0.259 0.000 2.741 373 F HA 0.580 5.107 4.527 -0.000 0.000 0.313 373 F C -0.497 175.153 175.800 -0.250 0.000 1.153 373 F CA -1.254 56.612 58.000 -0.224 0.000 0.931 373 F CB 0.989 39.856 39.000 -0.221 0.000 1.335 373 F HN -0.246 nan 8.300 nan 0.000 0.460 374 T N 0.262 114.794 114.554 -0.037 0.000 2.925 374 T HA 0.774 5.123 4.350 -0.001 0.000 0.285 374 T C -1.071 173.675 174.700 0.077 0.000 1.021 374 T CA -0.646 61.396 62.100 -0.097 0.000 1.042 374 T CB 2.036 70.880 68.868 -0.040 0.000 1.037 374 T HN 1.035 nan 8.240 nan 0.000 0.481 375 I N 1.806 122.414 120.570 0.063 0.000 2.571 375 I HA 0.380 4.549 4.170 -0.001 0.000 0.289 375 I C -0.536 175.702 176.117 0.202 0.000 1.115 375 I CA -0.847 60.553 61.300 0.168 0.000 1.045 375 I CB 1.800 39.931 38.000 0.218 0.000 1.238 375 I HN 0.850 nan 8.210 nan 0.000 0.424 376 N N 4.355 123.160 118.700 0.175 0.000 2.508 376 N HA 0.100 4.840 4.740 -0.001 0.000 0.264 376 N C 1.028 176.684 175.510 0.243 0.000 1.216 376 N CA 0.816 53.975 53.050 0.182 0.000 0.943 376 N CB 1.793 40.351 38.487 0.118 0.000 1.113 376 N HN 0.918 nan 8.380 nan 0.000 0.447 377 G N 3.013 112.006 108.800 0.320 0.000 2.469 377 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.219 377 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.219 377 G C 1.403 176.406 174.900 0.171 0.000 1.150 377 G CA 0.803 46.096 45.100 0.323 0.000 0.763 377 G HN 0.682 nan 8.290 nan 0.000 0.561 378 K N -0.109 120.377 120.400 0.143 0.000 2.103 378 K HA -0.094 4.225 4.320 -0.001 0.000 0.207 378 K C 2.668 179.327 176.600 0.098 0.000 1.048 378 K CA 1.600 57.953 56.287 0.110 0.000 0.930 378 K CB -0.312 32.242 32.500 0.089 0.000 0.716 378 K HN 0.288 nan 8.250 nan 0.000 0.444 379 T N 1.470 116.086 114.554 0.103 0.000 2.962 379 T HA -0.060 4.290 4.350 -0.001 0.000 0.270 379 T C 1.639 176.380 174.700 0.068 0.000 1.088 379 T CA 0.836 62.993 62.100 0.094 0.000 1.127 379 T CB 0.015 68.957 68.868 0.124 0.000 0.883 379 T HN 0.135 nan 8.240 nan 0.000 0.493 380 L N 0.281 121.537 121.223 0.055 0.000 2.529 380 L HA 0.212 4.551 4.340 -0.001 0.000 0.223 380 L C 0.192 177.038 176.870 -0.040 0.000 1.113 380 L CA -0.163 54.673 54.840 -0.006 0.000 0.861 380 L CB 0.028 42.065 42.059 -0.035 0.000 1.012 380 L HN 0.189 nan 8.230 nan 0.000 0.461 381 I N 1.213 121.790 120.570 0.012 0.000 2.587 381 I HA 0.086 4.255 4.170 -0.001 0.000 0.284 381 I C 1.418 177.492 176.117 -0.072 0.000 1.134 381 I CA 0.964 62.277 61.300 0.021 0.000 1.410 381 I CB -0.214 37.867 38.000 0.135 0.000 1.392 381 I HN 0.368 nan 8.210 nan 0.000 0.545 382 G N 4.449 113.053 108.800 -0.327 0.000 2.176 382 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.232 382 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.232 382 G C 0.472 174.997 174.900 -0.624 0.000 0.986 382 G CA 0.101 44.661 45.100 -0.900 0.000 0.643 382 G HN 0.566 nan 8.290 nan 0.000 0.522 383 S N 0.430 115.913 115.700 -0.361 0.000 2.589 383 S HA 0.554 5.023 4.470 -0.001 0.000 0.265 383 S C 0.753 175.176 174.600 -0.295 0.000 1.342 383 S CA -0.048 57.982 58.200 -0.284 0.000 1.005 383 S CB 0.842 63.912 63.200 -0.218 0.000 0.909 383 S HN 0.533 nan 8.310 nan 0.000 0.555 384 R N 1.006 121.366 120.500 -0.233 0.000 2.604 384 R HA 0.698 5.038 4.340 -0.001 0.000 0.287 384 R C -0.169 176.046 176.300 -0.142 0.000 0.970 384 R CA -0.567 55.417 56.100 -0.193 0.000 0.946 384 R CB 0.958 31.162 30.300 -0.161 0.000 1.127 384 R HN 0.672 nan 8.270 nan 0.000 0.473 385 I N -2.227 118.275 120.570 -0.113 0.000 2.994 385 I HA 0.479 4.649 4.170 -0.001 0.000 0.306 385 I C -1.262 174.831 176.117 -0.040 0.000 1.195 385 I CA -1.087 60.168 61.300 -0.074 0.000 1.001 385 I CB 2.855 40.809 38.000 -0.076 0.000 1.244 385 I HN 0.299 nan 8.210 nan 0.000 0.437 386 D N 3.904 124.302 120.400 -0.003 0.000 2.454 386 D HA 0.519 5.159 4.640 -0.001 0.000 0.225 386 D C -0.164 176.158 176.300 0.037 0.000 1.081 386 D CA 0.066 54.081 54.000 0.025 0.000 0.864 386 D CB 1.896 42.729 40.800 0.056 0.000 1.040 386 D HN 0.748 nan 8.370 nan 0.000 0.517 387 A N 3.959 126.789 122.820 0.016 0.000 2.362 387 A HA 0.486 4.806 4.320 -0.001 0.000 0.276 387 A C -2.212 175.394 177.584 0.036 0.000 1.153 387 A CA -1.157 50.887 52.037 0.012 0.000 0.813 387 A CB 0.213 19.206 19.000 -0.011 0.000 1.081 387 A HN 0.250 nan 8.150 nan 0.000 0.507 388 P HA 0.071 nan 4.420 nan 0.000 0.262 388 P C -0.304 177.071 177.300 0.124 0.000 1.182 388 P CA 0.807 63.943 63.100 0.060 0.000 0.761 388 P CB -0.060 31.608 31.700 -0.053 0.000 0.795 389 Y N -0.837 119.416 120.300 -0.079 0.000 4.753 389 Y HA -0.270 4.280 4.550 -0.001 0.000 0.232 389 Y C 0.873 176.739 175.900 -0.057 0.000 1.029 389 Y CA 0.631 58.657 58.100 -0.123 0.000 1.996 389 Y CB -2.291 35.948 38.460 -0.368 0.000 1.602 389 Y HN 0.463 nan 8.280 nan 0.000 0.621 390 A N 0.342 123.223 122.820 0.101 0.000 2.363 390 A HA 0.591 4.911 4.320 -0.001 0.000 0.270 390 A C 1.209 178.849 177.584 0.093 0.000 1.121 390 A CA 0.022 52.115 52.037 0.093 0.000 0.800 390 A CB 0.690 19.721 19.000 0.052 0.000 1.052 390 A HN 0.720 nan 8.150 nan 0.000 0.493 391 V N 0.543 120.525 119.914 0.113 0.000 3.125 391 V HA 0.074 4.194 4.120 -0.001 0.000 0.249 391 V C 0.596 176.722 176.094 0.053 0.000 1.113 391 V CA 0.326 62.674 62.300 0.079 0.000 1.106 391 V CB -0.945 30.927 31.823 0.082 0.000 0.768 391 V HN 0.725 nan 8.190 nan 0.000 0.468 392 N N 2.492 121.225 118.700 0.055 0.000 2.492 392 N HA 0.193 4.933 4.740 -0.001 0.000 0.262 392 N C -0.469 175.058 175.510 0.027 0.000 1.202 392 N CA 0.151 53.225 53.050 0.039 0.000 0.926 392 N CB 0.761 39.272 38.487 0.039 0.000 1.078 392 N HN 0.530 nan 8.380 nan 0.000 0.454 393 K N 1.406 121.819 120.400 0.021 0.000 2.139 393 K HA 0.239 4.558 4.320 -0.001 0.000 0.243 393 K C -0.145 176.458 176.600 0.004 0.000 0.983 393 K CA -0.635 55.660 56.287 0.013 0.000 0.890 393 K CB 0.944 33.452 32.500 0.013 0.000 1.090 393 K HN 0.602 nan 8.250 nan 0.000 0.445 394 N N 0.152 118.847 118.700 -0.008 0.000 2.753 394 N HA -0.176 4.564 4.740 -0.001 0.000 0.252 394 N C -1.252 174.232 175.510 -0.044 0.000 1.071 394 N CA -0.143 52.894 53.050 -0.023 0.000 0.690 394 N CB -1.155 37.331 38.487 -0.003 0.000 0.906 394 N HN 0.209 nan 8.380 nan 0.000 0.552 395 L N 0.569 121.757 121.223 -0.060 0.000 2.418 395 L HA 0.491 4.831 4.340 -0.001 0.000 0.265 395 L C 0.925 177.712 176.870 -0.139 0.000 1.143 395 L CA 0.206 54.996 54.840 -0.084 0.000 0.809 395 L CB 0.744 42.759 42.059 -0.073 0.000 1.124 395 L HN 0.221 nan 8.230 nan 0.000 0.456 396 R N 0.817 121.219 120.500 -0.164 0.000 2.744 396 R HA 0.555 4.894 4.340 -0.001 0.000 0.279 396 R C -1.369 174.808 176.300 -0.205 0.000 0.977 396 R CA -0.949 55.008 56.100 -0.239 0.000 0.906 396 R CB 1.960 32.085 30.300 -0.291 0.000 1.197 396 R HN 0.267 nan 8.270 nan 0.000 0.463 397 V N 4.300 124.085 119.914 -0.214 0.000 2.508 397 V HA 0.314 4.434 4.120 -0.001 0.000 0.281 397 V C 0.415 176.468 176.094 -0.068 0.000 1.041 397 V CA -0.018 62.197 62.300 -0.142 0.000 1.016 397 V CB 0.505 32.247 31.823 -0.134 0.000 0.984 397 V HN 0.447 nan 8.190 nan 0.000 0.478 398 L N 6.825 128.064 121.223 0.026 0.000 2.393 398 L HA 0.603 4.943 4.340 -0.001 0.000 0.260 398 L C -2.655 174.404 176.870 0.314 0.000 1.002 398 L CA -1.923 53.024 54.840 0.178 0.000 0.818 398 L CB 3.301 45.476 42.059 0.194 0.000 1.369 398 L HN 0.391 nan 8.230 nan 0.000 0.412 399 P HA 0.289 nan 4.420 nan 0.000 0.290 399 P C -1.309 176.015 177.300 0.040 0.000 1.276 399 P CA -0.488 62.712 63.100 0.167 0.000 0.808 399 P CB 1.622 33.407 31.700 0.142 0.000 0.966 400 M N 2.922 122.507 119.600 -0.025 0.000 2.067 400 M HA 0.174 4.654 4.480 -0.001 0.000 0.286 400 M C 1.073 177.330 176.300 -0.072 0.000 0.922 400 M CA -0.462 54.705 55.300 -0.221 0.000 0.937 400 M CB 1.536 33.830 32.600 -0.511 0.000 1.550 400 M HN 0.367 nan 8.290 nan 0.000 0.433 401 E N 1.542 121.720 120.200 -0.037 0.000 2.106 401 E HA -0.147 4.203 4.350 -0.001 0.000 0.192 401 E C 0.998 177.604 176.600 0.011 0.000 0.984 401 E CA 2.003 58.419 56.400 0.026 0.000 0.806 401 E CB 0.384 30.130 29.700 0.076 0.000 0.750 401 E HN 0.876 nan 8.360 nan 0.000 0.458 402 T N -1.454 113.089 114.554 -0.018 0.000 3.148 402 T HA 0.111 4.461 4.350 -0.001 0.000 0.253 402 T C 0.896 175.589 174.700 -0.012 0.000 1.134 402 T CA -0.211 61.881 62.100 -0.013 0.000 1.051 402 T CB -0.014 68.842 68.868 -0.020 0.000 0.959 402 T HN -0.123 nan 8.240 nan 0.000 0.525 403 V N 2.332 122.238 119.914 -0.013 0.000 2.726 403 V HA 0.015 4.135 4.120 -0.001 0.000 0.304 403 V C 0.667 176.773 176.094 0.020 0.000 1.115 403 V CA -0.098 62.210 62.300 0.014 0.000 1.264 403 V CB -0.253 31.605 31.823 0.058 0.000 0.867 403 V HN 0.431 nan 8.190 nan 0.000 0.498 404 L N 5.125 126.360 121.223 0.020 0.000 2.395 404 L HA 0.500 4.840 4.340 -0.001 0.000 0.269 404 L C 0.957 177.832 176.870 0.008 0.000 1.133 404 L CA 1.140 55.987 54.840 0.011 0.000 0.812 404 L CB 1.406 43.471 42.059 0.009 0.000 1.125 404 L HN 0.733 nan 8.230 nan 0.000 0.452 405 A N 1.243 124.059 122.820 -0.006 0.000 1.924 405 A HA -0.008 4.312 4.320 -0.001 0.000 0.211 405 A C 1.819 179.397 177.584 -0.011 0.000 1.198 405 A CA 1.058 53.084 52.037 -0.018 0.000 0.657 405 A CB -0.747 18.234 19.000 -0.032 0.000 0.852 405 A HN 0.834 nan 8.150 nan 0.000 0.454 406 T N -1.586 112.962 114.554 -0.009 0.000 2.962 406 T HA -0.002 4.347 4.350 -0.001 0.000 0.270 406 T C 0.878 175.571 174.700 -0.011 0.000 1.088 406 T CA 1.213 63.308 62.100 -0.009 0.000 1.127 406 T CB -0.243 68.620 68.868 -0.009 0.000 0.883 406 T HN 0.384 nan 8.240 nan 0.000 0.493 407 K N 0.954 121.347 120.400 -0.012 0.000 2.159 407 K HA 0.486 4.805 4.320 -0.001 0.000 0.266 407 K C 1.021 177.592 176.600 -0.048 0.000 0.975 407 K CA 0.098 56.367 56.287 -0.031 0.000 0.865 407 K CB 0.784 33.277 32.500 -0.011 0.000 1.087 407 K HN 0.308 nan 8.250 nan 0.000 0.446 408 G N 1.687 110.412 108.800 -0.125 0.000 2.578 408 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.275 408 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.275 408 G C 0.617 175.520 174.900 0.005 0.000 1.271 408 G CA 0.497 45.519 45.100 -0.130 0.000 0.941 408 G HN 0.781 nan 8.290 nan 0.000 0.564 409 T N -2.551 112.008 114.554 0.008 0.000 3.060 409 T HA 0.471 4.820 4.350 -0.001 0.000 0.249 409 T C 2.398 177.177 174.700 0.133 0.000 1.079 409 T CA 1.526 63.645 62.100 0.031 0.000 1.013 409 T CB 0.435 69.280 68.868 -0.038 0.000 0.975 409 T HN 2.795 nan 8.240 nan 0.000 0.518 410 G N 0.721 109.606 108.800 0.142 0.000 2.225 410 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.254 410 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.254 410 G C 0.009 175.125 174.900 0.360 0.000 0.988 410 G CA -0.000 45.257 45.100 0.262 0.000 0.625 410 G HN 0.757 nan 8.290 nan 0.000 0.527 411 V N 0.893 120.930 119.914 0.205 0.000 2.459 411 V HA 0.741 4.861 4.120 -0.001 0.000 0.295 411 V C 0.214 176.371 176.094 0.105 0.000 1.029 411 V CA -0.820 61.550 62.300 0.117 0.000 0.874 411 V CB 1.939 33.774 31.823 0.020 0.000 0.985 411 V HN 0.281 nan 8.190 nan 0.000 0.438 412 V N 2.882 122.886 119.914 0.149 0.000 2.680 412 V HA 0.435 4.555 4.120 -0.001 0.000 0.309 412 V C 0.329 176.518 176.094 0.159 0.000 1.052 412 V CA -0.424 61.984 62.300 0.180 0.000 0.908 412 V CB 2.267 34.238 31.823 0.246 0.000 1.001 412 V HN 0.930 nan 8.190 nan 0.000 0.431 413 T N 2.715 117.339 114.554 0.117 0.000 2.899 413 T HA 0.219 4.569 4.350 -0.001 0.000 0.295 413 T C -0.383 174.367 174.700 0.083 0.000 1.033 413 T CA -0.006 62.125 62.100 0.052 0.000 1.084 413 T CB 0.451 69.348 68.868 0.049 0.000 0.979 413 T HN 0.884 nan 8.240 nan 0.000 0.532 414 C N 5.442 124.719 119.300 -0.037 0.000 2.386 414 C HA 0.692 5.152 4.460 -0.001 0.000 0.318 414 C C -0.896 174.111 174.990 0.029 0.000 1.128 414 C CA -0.540 58.462 59.018 -0.026 0.000 1.438 414 C CB -1.045 26.441 27.740 -0.423 0.000 1.987 414 C HN 0.634 nan 8.230 nan 0.000 0.426 415 V N 9.186 129.164 119.914 0.107 0.000 2.320 415 V HA 0.322 4.441 4.120 -0.001 0.000 0.268 415 V C -1.752 174.435 176.094 0.154 0.000 1.021 415 V CA -0.949 61.418 62.300 0.112 0.000 0.813 415 V CB 1.364 33.250 31.823 0.105 0.000 1.054 415 V HN 0.660 nan 8.190 nan 0.000 0.444 416 P HA -0.097 nan 4.420 nan 0.000 0.223 416 P C 1.788 179.239 177.300 0.251 0.000 1.151 416 P CA 1.317 64.582 63.100 0.276 0.000 0.787 416 P CB 0.275 32.145 31.700 0.282 0.000 0.788 417 S N -0.968 114.829 115.700 0.163 0.000 2.383 417 S HA -0.124 4.346 4.470 -0.001 0.000 0.227 417 S C 1.161 175.798 174.600 0.062 0.000 1.026 417 S CA 1.538 59.798 58.200 0.100 0.000 0.981 417 S CB -0.942 62.313 63.200 0.091 0.000 0.818 417 S HN 0.086 nan 8.310 nan 0.000 0.472 418 D N 0.063 120.514 120.400 0.086 0.000 2.500 418 D HA 0.287 4.927 4.640 -0.001 0.000 0.217 418 D C -0.272 176.080 176.300 0.088 0.000 1.159 418 D CA 0.014 54.057 54.000 0.072 0.000 0.828 418 D CB 1.016 41.861 40.800 0.076 0.000 1.039 418 D HN 0.320 nan 8.370 nan 0.000 0.512 419 S N 0.530 116.299 115.700 0.116 0.000 2.566 419 S HA 0.321 4.790 4.470 -0.001 0.000 0.324 419 S C -2.042 172.648 174.600 0.149 0.000 1.081 419 S CA -1.829 56.450 58.200 0.132 0.000 1.105 419 S CB 1.231 64.522 63.200 0.152 0.000 0.981 419 S HN -0.252 nan 8.310 nan 0.000 0.464 420 P HA -0.091 nan 4.420 nan 0.000 0.215 420 P C 0.858 178.256 177.300 0.164 0.000 1.153 420 P CA 1.051 64.222 63.100 0.118 0.000 0.853 420 P CB 0.131 31.863 31.700 0.053 0.000 0.788 421 D N -0.322 120.150 120.400 0.119 0.000 2.104 421 D HA -0.167 4.473 4.640 -0.001 0.000 0.194 421 D C 1.347 177.711 176.300 0.105 0.000 0.994 421 D CA 1.251 55.304 54.000 0.088 0.000 0.830 421 D CB -0.601 40.235 40.800 0.061 0.000 0.959 421 D HN 0.197 nan 8.370 nan 0.000 0.452 422 D N 0.281 120.788 120.400 0.177 0.000 2.117 422 D HA -0.129 4.511 4.640 -0.001 0.000 0.198 422 D C 1.842 178.284 176.300 0.238 0.000 0.982 422 D CA 0.334 54.489 54.000 0.258 0.000 0.828 422 D CB -0.670 40.310 40.800 0.300 0.000 0.967 422 D HN 0.168 nan 8.370 nan 0.000 0.464 423 F N 1.512 121.521 119.950 0.098 0.000 2.126 423 F HA -0.240 4.286 4.527 -0.001 0.000 0.299 423 F C 2.155 177.989 175.800 0.056 0.000 1.096 423 F CA 1.157 59.202 58.000 0.075 0.000 1.255 423 F CB -0.193 38.840 39.000 0.055 0.000 0.997 423 F HN -0.201 nan 8.300 nan 0.000 0.479 424 V N -0.414 119.559 119.914 0.098 0.000 2.358 424 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 424 V C 2.276 178.317 176.094 -0.089 0.000 1.047 424 V CA 2.301 64.596 62.300 -0.008 0.000 1.035 424 V CB -1.079 30.787 31.823 0.072 0.000 0.658 424 V HN 0.416 nan 8.190 nan 0.000 0.452 425 T N -0.528 113.981 114.554 -0.075 0.000 2.737 425 T HA -0.193 4.157 4.350 -0.001 0.000 0.265 425 T C 1.985 176.626 174.700 -0.099 0.000 1.038 425 T CA 2.012 64.025 62.100 -0.145 0.000 1.144 425 T CB -0.454 68.239 68.868 -0.292 0.000 0.866 425 T HN 0.510 nan 8.240 nan 0.000 0.434 426 T N 1.667 116.216 114.554 -0.009 0.000 2.624 426 T HA -0.190 4.159 4.350 -0.001 0.000 0.268 426 T C 2.036 176.666 174.700 -0.116 0.000 1.041 426 T CA 1.603 63.698 62.100 -0.009 0.000 1.159 426 T CB -0.264 68.586 68.868 -0.030 0.000 0.863 426 T HN 0.330 nan 8.240 nan 0.000 0.434 427 R N 0.620 120.971 120.500 -0.247 0.000 2.091 427 R HA -0.143 4.197 4.340 -0.001 0.000 0.238 427 R C 2.032 178.271 176.300 -0.102 0.000 1.136 427 R CA 1.965 57.923 56.100 -0.236 0.000 0.959 427 R CB -0.279 29.807 30.300 -0.356 0.000 0.856 427 R HN 0.326 nan 8.270 nan 0.000 0.437 428 D N 0.107 120.457 120.400 -0.084 0.000 2.097 428 D HA -0.134 4.505 4.640 -0.001 0.000 0.195 428 D C 1.866 178.191 176.300 0.042 0.000 0.989 428 D CA 1.163 55.159 54.000 -0.007 0.000 0.827 428 D CB -0.034 40.740 40.800 -0.042 0.000 0.966 428 D HN 0.198 nan 8.370 nan 0.000 0.456 429 L N 0.258 121.433 121.223 -0.079 0.000 2.046 429 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 429 L C 2.407 179.325 176.870 0.080 0.000 1.077 429 L CA 1.146 55.974 54.840 -0.020 0.000 0.747 429 L CB -0.431 41.606 42.059 -0.037 0.000 0.896 429 L HN 0.022 nan 8.230 nan 0.000 0.432 430 A N -0.384 122.455 122.820 0.033 0.000 1.972 430 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 430 A C 2.119 179.726 177.584 0.038 0.000 1.169 430 A CA 1.677 53.730 52.037 0.027 0.000 0.635 430 A CB -0.528 18.468 19.000 -0.007 0.000 0.810 430 A HN 0.462 nan 8.150 nan 0.000 0.446 431 N N -0.580 118.151 118.700 0.051 0.000 2.207 431 N HA -0.027 4.713 4.740 -0.001 0.000 0.182 431 N C 0.128 175.684 175.510 0.077 0.000 1.020 431 N CA 0.897 53.977 53.050 0.051 0.000 0.858 431 N CB 0.055 38.566 38.487 0.040 0.000 0.991 431 N HN 0.397 nan 8.380 nan 0.000 0.427 432 K N 0.634 121.133 120.400 0.164 0.000 3.122 432 K HA 0.227 4.547 4.320 -0.001 0.000 0.193 432 K C -1.951 174.802 176.600 0.256 0.000 1.141 432 K CA -1.250 55.138 56.287 0.169 0.000 0.975 432 K CB 1.771 34.338 32.500 0.112 0.000 1.173 432 K HN 0.090 nan 8.250 nan 0.000 0.546 433 P HA -0.181 nan 4.420 nan 0.000 0.217 433 P C 0.551 177.899 177.300 0.081 0.000 1.150 433 P CA 1.354 64.528 63.100 0.124 0.000 0.832 433 P CB 0.453 32.158 31.700 0.008 0.000 0.787 434 E N -0.798 119.428 120.200 0.043 0.000 2.058 434 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 434 E C 2.183 178.794 176.600 0.019 0.000 0.997 434 E CA 1.162 57.570 56.400 0.013 0.000 0.801 434 E CB -1.177 28.529 29.700 0.009 0.000 0.746 434 E HN 0.289 nan 8.360 nan 0.000 0.450 435 Y N -0.355 119.875 120.300 -0.116 0.000 2.224 435 Y HA -0.243 4.306 4.550 -0.001 0.000 0.289 435 Y C 1.292 177.020 175.900 -0.287 0.000 1.146 435 Y CA 1.514 59.463 58.100 -0.251 0.000 1.182 435 Y CB -0.114 38.098 38.460 -0.413 0.000 0.983 435 Y HN 0.103 nan 8.280 nan 0.000 0.524 436 Y N -0.308 119.983 120.300 -0.014 0.000 2.466 436 Y HA 0.259 4.809 4.550 -0.001 0.000 0.272 436 Y C 1.701 177.578 175.900 -0.037 0.000 1.169 436 Y CA 0.217 58.278 58.100 -0.065 0.000 1.285 436 Y CB 0.113 38.613 38.460 0.067 0.000 1.078 436 Y HN 0.188 nan 8.280 nan 0.000 0.523 437 G N 1.773 110.610 108.800 0.061 0.000 2.225 437 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.264 437 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.264 437 G C -0.065 174.873 174.900 0.065 0.000 1.060 437 G CA 0.520 45.643 45.100 0.039 0.000 0.833 437 G HN 0.520 nan 8.290 nan 0.000 0.498 438 I N -5.178 115.397 120.570 0.008 0.000 3.445 438 I HA 0.968 5.137 4.170 -0.001 0.000 0.303 438 I C -0.397 175.411 176.117 -0.516 0.000 1.129 438 I CA -1.622 59.585 61.300 -0.155 0.000 0.989 438 I CB 1.553 39.648 38.000 0.160 0.000 1.314 438 I HN -0.105 nan 8.210 nan 0.000 0.488 439 E N 1.163 120.726 120.200 -1.062 0.000 2.195 439 E HA 0.258 4.608 4.350 -0.001 0.000 0.271 439 E C -0.227 176.104 176.600 -0.448 0.000 0.923 439 E CA -0.653 55.197 56.400 -0.917 0.000 0.790 439 E CB 2.346 31.126 29.700 -1.534 0.000 1.155 439 E HN 0.586 nan 8.360 nan 0.000 0.402 440 K N 1.654 121.909 120.400 -0.241 0.000 2.103 440 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 440 K C 0.711 177.291 176.600 -0.035 0.000 1.048 440 K CA 1.320 57.553 56.287 -0.090 0.000 0.930 440 K CB 0.248 32.712 32.500 -0.060 0.000 0.716 440 K HN 0.384 nan 8.250 nan 0.000 0.444 441 D N -0.195 120.170 120.400 -0.058 0.000 2.144 441 D HA -0.185 4.454 4.640 -0.001 0.000 0.199 441 D C 1.662 178.088 176.300 0.209 0.000 0.984 441 D CA 0.837 54.873 54.000 0.060 0.000 0.834 441 D CB -0.216 40.628 40.800 0.073 0.000 0.955 441 D HN 0.342 nan 8.370 nan 0.000 0.465 442 W N 1.418 122.725 121.300 0.011 0.000 2.350 442 W HA -0.029 4.631 4.660 -0.001 0.000 0.289 442 W C 1.122 177.641 176.519 -0.001 0.000 1.215 442 W CA -0.040 57.308 57.345 0.004 0.000 1.236 442 W CB -1.109 28.356 29.460 0.009 0.000 1.130 442 W HN -0.213 nan 8.180 nan 0.000 0.541 443 V N 2.953 123.005 119.914 0.230 0.000 2.372 443 V HA 0.152 4.271 4.120 -0.001 0.000 0.261 443 V C 0.057 176.203 176.094 0.087 0.000 1.055 443 V CA -0.560 61.818 62.300 0.131 0.000 0.930 443 V CB 0.439 32.324 31.823 0.103 0.000 1.031 443 V HN -0.029 nan 8.190 nan 0.000 0.479 444 Q N 4.595 124.436 119.800 0.069 0.000 2.281 444 Q HA 0.217 4.557 4.340 -0.001 0.000 0.267 444 Q C 1.018 177.049 176.000 0.050 0.000 1.053 444 Q CA 1.010 56.846 55.803 0.056 0.000 0.905 444 Q CB 1.228 29.992 28.738 0.044 0.000 1.195 444 Q HN 0.962 nan 8.270 nan 0.000 0.398 445 T N -0.606 113.978 114.554 0.049 0.000 3.001 445 T HA 0.191 4.541 4.350 -0.001 0.000 0.251 445 T C -0.222 174.517 174.700 0.065 0.000 1.040 445 T CA -0.252 61.878 62.100 0.049 0.000 0.985 445 T CB 0.220 69.109 68.868 0.035 0.000 1.011 445 T HN 0.404 nan 8.240 nan 0.000 0.509 446 D N 1.860 122.297 120.400 0.060 0.000 2.336 446 D HA 0.418 5.058 4.640 -0.001 0.000 0.249 446 D C -0.634 175.708 176.300 0.071 0.000 1.213 446 D CA -0.233 53.805 54.000 0.063 0.000 0.870 446 D CB 0.478 41.308 40.800 0.051 0.000 1.076 446 D HN 0.423 nan 8.370 nan 0.000 0.483 447 I N 3.039 123.660 120.570 0.085 0.000 2.330 447 I HA 0.180 4.350 4.170 -0.001 0.000 0.289 447 I C 0.086 176.249 176.117 0.077 0.000 1.001 447 I CA -1.154 60.203 61.300 0.095 0.000 1.193 447 I CB 1.416 39.497 38.000 0.134 0.000 1.345 447 I HN 0.077 nan 8.210 nan 0.000 0.461 448 V N 4.661 124.617 119.914 0.069 0.000 2.465 448 V HA 0.528 4.647 4.120 -0.001 0.000 0.279 448 V C -2.454 173.675 176.094 0.058 0.000 1.045 448 V CA -2.251 60.083 62.300 0.056 0.000 0.938 448 V CB 0.400 32.251 31.823 0.046 0.000 0.986 448 V HN 0.481 nan 8.190 nan 0.000 0.467 449 P HA 0.295 nan 4.420 nan 0.000 0.267 449 P C 0.280 177.603 177.300 0.038 0.000 1.205 449 P CA -0.110 63.017 63.100 0.045 0.000 0.765 449 P CB 0.715 32.440 31.700 0.042 0.000 0.828 450 I N 1.883 122.482 120.570 0.047 0.000 3.565 450 I HA 0.092 4.262 4.170 -0.001 0.000 0.287 450 I C 0.513 176.650 176.117 0.034 0.000 1.193 450 I CA 0.782 62.108 61.300 0.043 0.000 1.402 450 I CB 0.000 38.062 38.000 0.103 0.000 1.284 450 I HN 0.043 nan 8.210 nan 0.000 0.454 451 V N 1.032 120.973 119.914 0.046 0.000 2.531 451 V HA 0.313 4.433 4.120 -0.001 0.000 0.301 451 V C -0.687 175.438 176.094 0.051 0.000 1.034 451 V CA -0.775 61.553 62.300 0.047 0.000 0.865 451 V CB 1.974 33.821 31.823 0.040 0.000 0.995 451 V HN 0.255 nan 8.190 nan 0.000 0.424 452 H N 2.888 121.948 119.070 -0.018 0.000 2.527 452 H HA 0.666 5.221 4.556 -0.001 0.000 0.321 452 H C 0.164 175.471 175.328 -0.035 0.000 1.087 452 H CA 0.212 56.245 56.048 -0.026 0.000 1.337 452 H CB 1.242 30.983 29.762 -0.034 0.000 1.440 452 H HN 0.856 nan 8.280 nan 0.000 0.490 453 T N 1.623 116.019 114.554 -0.264 0.000 2.893 453 T HA 0.212 4.561 4.350 -0.001 0.000 0.291 453 T C 0.752 175.314 174.700 -0.229 0.000 1.028 453 T CA -0.995 61.019 62.100 -0.143 0.000 0.995 453 T CB 1.867 70.666 68.868 -0.114 0.000 1.051 453 T HN 0.670 nan 8.240 nan 0.000 0.470 454 E N 1.454 121.589 120.200 -0.109 0.000 2.017 454 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 454 E C 1.753 178.195 176.600 -0.264 0.000 0.997 454 E CA 1.182 57.515 56.400 -0.112 0.000 0.804 454 E CB -0.088 29.556 29.700 -0.093 0.000 0.757 454 E HN 0.741 nan 8.360 nan 0.000 0.448 455 K N -0.306 119.841 120.400 -0.421 0.000 2.148 455 K HA -0.124 4.196 4.320 -0.001 0.000 0.204 455 K C 1.028 177.142 176.600 -0.811 0.000 1.050 455 K CA 1.117 57.004 56.287 -0.666 0.000 0.942 455 K CB 0.138 32.037 32.500 -1.002 0.000 0.724 455 K HN 0.102 nan 8.250 nan 0.000 0.446 456 Y N -1.000 119.017 120.300 -0.473 0.000 2.527 456 Y HA 0.310 4.859 4.550 -0.001 0.000 0.247 456 Y C 0.854 176.381 175.900 -0.622 0.000 1.138 456 Y CA -0.139 57.494 58.100 -0.779 0.000 1.228 456 Y CB 0.791 38.994 38.460 -0.428 0.000 1.252 456 Y HN 0.216 nan 8.280 nan 0.000 0.531 457 G N 0.851 109.407 108.800 -0.407 0.000 2.553 457 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.242 457 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.242 457 G C 0.270 174.924 174.900 -0.410 0.000 1.277 457 G CA 0.412 45.263 45.100 -0.416 0.000 0.910 457 G HN 0.192 nan 8.290 nan 0.000 0.576 458 D N 0.692 120.950 120.400 -0.238 0.000 2.271 458 D HA 0.168 4.807 4.640 -0.001 0.000 0.206 458 D C 1.193 177.467 176.300 -0.044 0.000 0.967 458 D CA 1.068 54.996 54.000 -0.121 0.000 0.867 458 D CB 0.167 40.961 40.800 -0.011 0.000 0.960 458 D HN 0.425 nan 8.370 nan 0.000 0.509 459 K N 0.666 121.048 120.400 -0.030 0.000 2.679 459 K HA 0.184 4.504 4.320 -0.001 0.000 0.188 459 K C 0.764 177.352 176.600 -0.019 0.000 1.055 459 K CA -0.185 56.096 56.287 -0.010 0.000 1.006 459 K CB 1.040 33.541 32.500 0.002 0.000 1.317 459 K HN 0.079 nan 8.250 nan 0.000 0.584 460 C N -0.746 118.549 119.300 -0.009 0.000 2.419 460 C HA -0.044 4.415 4.460 -0.001 0.000 0.281 460 C C 2.413 177.363 174.990 -0.065 0.000 1.336 460 C CA 0.905 59.926 59.018 0.005 0.000 1.770 460 C CB -0.702 27.073 27.740 0.059 0.000 1.929 460 C HN 0.702 nan 8.230 nan 0.000 0.509 461 A N 1.061 123.822 122.820 -0.099 0.000 1.898 461 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 461 A C 2.319 179.631 177.584 -0.452 0.000 1.181 461 A CA 1.794 53.721 52.037 -0.183 0.000 0.620 461 A CB -0.869 18.079 19.000 -0.086 0.000 0.819 461 A HN 0.757 nan 8.150 nan 0.000 0.442 462 E N -1.260 118.591 120.200 -0.582 0.000 2.077 462 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 462 E C 1.755 178.145 176.600 -0.351 0.000 0.989 462 E CA 1.429 57.353 56.400 -0.793 0.000 0.800 462 E CB -0.275 29.159 29.700 -0.444 0.000 0.746 462 E HN 0.615 nan 8.360 nan 0.000 0.452 463 F N 0.840 120.625 119.950 -0.275 0.000 2.102 463 F HA -0.135 4.391 4.527 -0.001 0.000 0.298 463 F C 1.863 177.545 175.800 -0.196 0.000 1.105 463 F CA 1.320 59.218 58.000 -0.170 0.000 1.239 463 F CB -0.056 38.892 39.000 -0.087 0.000 0.991 463 F HN -0.000 nan 8.300 nan 0.000 0.474 464 L N -0.799 120.360 121.223 -0.107 0.000 2.141 464 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 464 L C 2.283 179.031 176.870 -0.203 0.000 1.094 464 L CA 0.589 55.310 54.840 -0.198 0.000 0.763 464 L CB -0.631 41.293 42.059 -0.226 0.000 0.908 464 L HN 0.039 nan 8.230 nan 0.000 0.437 465 V N 0.033 119.827 119.914 -0.199 0.000 2.283 465 V HA -0.225 3.895 4.120 -0.001 0.000 0.243 465 V C 2.050 178.084 176.094 -0.100 0.000 1.039 465 V CA 1.840 64.078 62.300 -0.102 0.000 1.016 465 V CB -0.528 31.287 31.823 -0.014 0.000 0.650 465 V HN 0.467 nan 8.190 nan 0.000 0.449 466 N N 0.061 118.668 118.700 -0.155 0.000 2.331 466 N HA -0.119 4.620 4.740 -0.001 0.000 0.180 466 N C 1.404 176.797 175.510 -0.196 0.000 1.019 466 N CA 1.174 54.149 53.050 -0.125 0.000 0.881 466 N CB -0.318 38.107 38.487 -0.104 0.000 0.972 466 N HN 0.480 nan 8.380 nan 0.000 0.435 467 D N -0.383 119.813 120.400 -0.340 0.000 2.349 467 D HA 0.131 4.771 4.640 -0.001 0.000 0.215 467 D C 0.537 176.712 176.300 -0.208 0.000 1.016 467 D CA 0.266 54.048 54.000 -0.364 0.000 0.870 467 D CB 0.254 40.620 40.800 -0.723 0.000 0.917 467 D HN 0.150 nan 8.370 nan 0.000 0.524 468 L N -0.131 120.998 121.223 -0.155 0.000 3.168 468 L HA 0.230 4.570 4.340 -0.001 0.000 0.277 468 L C 0.224 177.062 176.870 -0.052 0.000 1.245 468 L CA -0.498 54.292 54.840 -0.084 0.000 1.035 468 L CB 0.154 42.173 42.059 -0.067 0.000 1.399 468 L HN -0.175 nan 8.230 nan 0.000 0.580 469 K N 2.283 122.650 120.400 -0.055 0.000 4.526 469 K HA -0.191 4.129 4.320 -0.001 0.000 0.273 469 K C -0.410 176.187 176.600 -0.005 0.000 0.738 469 K CA 0.522 56.794 56.287 -0.024 0.000 0.703 469 K CB -0.988 31.498 32.500 -0.023 0.000 1.970 469 K HN 0.336 nan 8.250 nan 0.000 0.403 470 I N 2.827 123.402 120.570 0.009 0.000 2.353 470 I HA 0.120 4.290 4.170 -0.001 0.000 0.293 470 I C 0.816 176.952 176.117 0.032 0.000 0.992 470 I CA -0.559 60.753 61.300 0.020 0.000 1.268 470 I CB 1.483 39.499 38.000 0.027 0.000 1.387 470 I HN 0.459 nan 8.210 nan 0.000 0.478 478 Q N 0.661 120.466 119.800 0.008 0.000 2.171 478 Q HA 0.424 4.763 4.340 -0.001 0.000 0.218 478 Q C 1.477 177.482 176.000 0.008 0.000 0.822 478 Q CA 0.066 55.873 55.803 0.007 0.000 0.987 478 Q CB 1.190 29.930 28.738 0.004 0.000 1.144 478 Q HN 0.624 nan 8.270 nan 0.000 0.494 479 L N 0.985 122.216 121.223 0.012 0.000 2.201 479 L HA -0.059 4.280 4.340 -0.001 0.000 0.212 479 L C 2.521 179.401 176.870 0.017 0.000 1.105 479 L CA 1.171 56.022 54.840 0.017 0.000 0.775 479 L CB -0.419 41.654 42.059 0.024 0.000 0.913 479 L HN 0.276 nan 8.230 nan 0.000 0.440 480 A N 0.355 123.183 122.820 0.013 0.000 1.917 480 A HA -0.299 4.021 4.320 -0.001 0.000 0.219 480 A C 2.118 179.711 177.584 0.015 0.000 1.182 480 A CA 2.369 54.413 52.037 0.012 0.000 0.633 480 A CB -0.652 18.352 19.000 0.008 0.000 0.819 480 A HN 0.462 nan 8.150 nan 0.000 0.448 481 N N -0.100 118.609 118.700 0.016 0.000 2.142 481 N HA -0.024 4.715 4.740 -0.001 0.000 0.186 481 N C 1.788 177.312 175.510 0.023 0.000 1.023 481 N CA 1.744 54.807 53.050 0.021 0.000 0.852 481 N CB -0.430 38.068 38.487 0.018 0.000 0.998 481 N HN 0.369 nan 8.380 nan 0.000 0.424 482 A N 0.838 123.664 122.820 0.009 0.000 1.898 482 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 482 A C 2.114 179.708 177.584 0.016 0.000 1.181 482 A CA 1.742 53.773 52.037 -0.009 0.000 0.620 482 A CB -0.622 18.364 19.000 -0.023 0.000 0.819 482 A HN 0.461 nan 8.150 nan 0.000 0.442 483 K N -0.254 120.167 120.400 0.036 0.000 2.103 483 K HA -0.250 4.070 4.320 -0.001 0.000 0.207 483 K C 1.873 178.527 176.600 0.090 0.000 1.048 483 K CA 1.981 58.305 56.287 0.062 0.000 0.930 483 K CB -0.151 32.377 32.500 0.047 0.000 0.716 483 K HN 0.332 nan 8.250 nan 0.000 0.444 484 E N 0.881 121.123 120.200 0.069 0.000 2.028 484 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 484 E C 1.957 178.649 176.600 0.154 0.000 0.988 484 E CA 1.467 57.921 56.400 0.090 0.000 0.799 484 E CB -0.276 29.458 29.700 0.057 0.000 0.755 484 E HN 0.384 nan 8.360 nan 0.000 0.447 485 L N -0.129 121.171 121.223 0.129 0.000 2.079 485 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 485 L C 2.402 179.407 176.870 0.224 0.000 1.081 485 L CA 1.222 56.170 54.840 0.180 0.000 0.752 485 L CB -0.485 41.655 42.059 0.136 0.000 0.896 485 L HN 0.175 nan 8.230 nan 0.000 0.433 486 A N -1.052 121.851 122.820 0.138 0.000 1.929 486 A HA -0.243 4.076 4.320 -0.001 0.000 0.216 486 A C 2.169 179.867 177.584 0.190 0.000 1.176 486 A CA 1.121 53.239 52.037 0.135 0.000 0.628 486 A CB -0.756 18.283 19.000 0.064 0.000 0.816 486 A HN 0.438 nan 8.150 nan 0.000 0.444 487 Y N 0.667 121.024 120.300 0.095 0.000 2.200 487 Y HA -0.180 4.370 4.550 -0.001 0.000 0.290 487 Y C 2.247 178.233 175.900 0.144 0.000 1.137 487 Y CA 2.023 60.175 58.100 0.088 0.000 1.163 487 Y CB 0.090 38.572 38.460 0.037 0.000 0.988 487 Y HN 0.109 nan 8.280 nan 0.000 0.518 488 K N 0.276 120.893 120.400 0.361 0.000 1.984 488 K HA -0.148 4.172 4.320 -0.001 0.000 0.209 488 K C 1.956 178.763 176.600 0.345 0.000 1.046 488 K CA 1.516 58.040 56.287 0.394 0.000 0.934 488 K CB -0.541 32.163 32.500 0.340 0.000 0.717 488 K HN 0.363 nan 8.250 nan 0.000 0.438 489 E N 0.220 120.581 120.200 0.268 0.000 2.077 489 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 489 E C 2.105 178.777 176.600 0.120 0.000 0.989 489 E CA 1.183 57.695 56.400 0.186 0.000 0.800 489 E CB -0.353 29.456 29.700 0.180 0.000 0.746 489 E HN 0.443 nan 8.360 nan 0.000 0.452 490 G N 0.720 109.583 108.800 0.104 0.000 2.491 490 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.218 490 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.218 490 G C 1.508 176.386 174.900 -0.036 0.000 1.180 490 G CA 0.848 45.962 45.100 0.023 0.000 0.774 490 G HN 0.281 nan 8.290 nan 0.000 0.562 491 F N 0.030 119.821 119.950 -0.265 0.000 2.113 491 F HA 0.053 4.579 4.527 -0.001 0.000 0.297 491 F C 2.418 178.012 175.800 -0.344 0.000 1.103 491 F CA 1.183 58.933 58.000 -0.416 0.000 1.248 491 F CB -0.061 38.522 39.000 -0.694 0.000 0.999 491 F HN 0.167 nan 8.300 nan 0.000 0.475 492 Y N -0.500 119.769 120.300 -0.052 0.000 2.347 492 Y HA 0.088 4.637 4.550 -0.000 0.000 0.294 492 Y C 1.640 177.466 175.900 -0.124 0.000 1.117 492 Y CA 0.965 58.993 58.100 -0.120 0.000 1.184 492 Y CB -0.358 38.128 38.460 0.043 0.000 1.047 492 Y HN 0.016 nan 8.280 nan 0.000 0.546 493 N N -0.278 118.461 118.700 0.066 0.000 2.235 493 N HA 0.169 4.909 4.740 -0.001 0.000 0.231 493 N C 0.288 175.790 175.510 -0.013 0.000 1.177 493 N CA 0.214 53.270 53.050 0.010 0.000 0.874 493 N CB 0.856 39.343 38.487 -0.000 0.000 1.097 493 N HN 0.127 nan 8.380 nan 0.000 0.518 494 G N -0.074 108.702 108.800 -0.041 0.000 2.377 494 G HA2 0.439 4.399 3.960 -0.001 0.000 0.299 494 G HA3 0.439 4.399 3.960 -0.001 0.000 0.299 494 G C -0.420 174.461 174.900 -0.031 0.000 1.150 494 G CA 0.108 45.192 45.100 -0.027 0.000 0.847 494 G HN -0.094 nan 8.290 nan 0.000 0.501 495 T N 3.822 118.386 114.554 0.016 0.000 2.824 495 T HA 0.356 4.705 4.350 -0.001 0.000 0.282 495 T C 0.372 175.083 174.700 0.018 0.000 0.993 495 T CA -0.639 61.464 62.100 0.005 0.000 0.967 495 T CB 1.341 70.210 68.868 0.001 0.000 0.960 495 T HN 0.305 nan 8.240 nan 0.000 0.441 496 M N 3.604 123.205 119.600 0.002 0.000 2.238 496 M HA 0.180 4.660 4.480 -0.001 0.000 0.350 496 M C 0.740 177.023 176.300 -0.028 0.000 1.321 496 M CA -0.011 55.286 55.300 -0.005 0.000 1.097 496 M CB -0.096 32.508 32.600 0.007 0.000 1.713 496 M HN 0.608 nan 8.290 nan 0.000 0.455 497 L N 3.459 124.656 121.223 -0.043 0.000 2.640 497 L HA 0.396 4.735 4.340 -0.001 0.000 0.230 497 L C 0.352 177.158 176.870 -0.107 0.000 1.123 497 L CA 0.142 54.952 54.840 -0.049 0.000 0.900 497 L CB 0.320 42.377 42.059 -0.004 0.000 1.146 497 L HN 0.598 nan 8.230 nan 0.000 0.484 498 I N -0.913 119.538 120.570 -0.198 0.000 2.918 498 I HA 0.669 4.839 4.170 -0.001 0.000 0.301 498 I C -0.046 175.747 176.117 -0.540 0.000 1.312 498 I CA -0.121 60.985 61.300 -0.324 0.000 1.007 498 I CB 2.040 39.840 38.000 -0.334 0.000 1.281 498 I HN 0.085 nan 8.210 nan 0.000 0.440 499 G N 4.850 113.371 108.800 -0.465 0.000 2.660 499 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.247 499 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.247 499 G C 0.196 174.957 174.900 -0.232 0.000 1.328 499 G CA 0.176 45.031 45.100 -0.408 0.000 0.884 499 G HN 0.967 nan 8.290 nan 0.000 0.531 500 K N -1.063 119.202 120.400 -0.225 0.000 2.152 500 K HA -0.075 4.245 4.320 -0.001 0.000 0.206 500 K C 1.328 177.614 176.600 -0.523 0.000 1.048 500 K CA 2.245 58.258 56.287 -0.457 0.000 0.933 500 K CB -0.216 31.843 32.500 -0.735 0.000 0.721 500 K HN 0.511 nan 8.250 nan 0.000 0.447 501 Y N 0.868 121.175 120.300 0.012 0.000 2.708 501 Y HA 0.217 4.767 4.550 -0.000 0.000 0.287 501 Y C -0.243 175.634 175.900 -0.039 0.000 1.145 501 Y CA -0.628 57.473 58.100 0.002 0.000 1.249 501 Y CB 0.090 38.572 38.460 0.037 0.000 1.152 501 Y HN -0.131 nan 8.280 nan 0.000 0.532 502 K N 1.111 121.507 120.400 -0.007 0.000 2.491 502 K HA 0.174 4.494 4.320 -0.001 0.000 0.279 502 K C 1.229 177.819 176.600 -0.016 0.000 1.026 502 K CA 1.468 57.729 56.287 -0.044 0.000 1.070 502 K CB -0.184 32.261 32.500 -0.092 0.000 0.887 502 K HN 0.665 nan 8.250 nan 0.000 0.481 503 G N 3.178 111.967 108.800 -0.018 0.000 2.213 503 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.236 503 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.236 503 G C -0.408 174.486 174.900 -0.010 0.000 0.991 503 G CA 0.136 45.222 45.100 -0.022 0.000 0.629 503 G HN 0.706 nan 8.290 nan 0.000 0.517 504 D N 1.488 121.897 120.400 0.015 0.000 2.304 504 D HA 0.482 5.122 4.640 -0.001 0.000 0.247 504 D C 0.784 177.067 176.300 -0.028 0.000 1.089 504 D CA -0.221 53.782 54.000 0.005 0.000 0.910 504 D CB 0.670 41.493 40.800 0.039 0.000 1.199 504 D HN 0.039 nan 8.370 nan 0.000 0.426 505 K N 1.109 121.474 120.400 -0.058 0.000 2.436 505 K HA 0.024 4.344 4.320 -0.001 0.000 0.275 505 K C 1.002 177.520 176.600 -0.138 0.000 0.999 505 K CA -0.092 56.136 56.287 -0.098 0.000 0.980 505 K CB 0.834 33.263 32.500 -0.119 0.000 0.919 505 K HN 0.175 nan 8.250 nan 0.000 0.484 506 V N 2.504 122.317 119.914 -0.169 0.000 2.332 506 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 506 V C 2.400 178.296 176.094 -0.329 0.000 1.055 506 V CA 1.951 64.136 62.300 -0.192 0.000 1.038 506 V CB -0.452 31.266 31.823 -0.175 0.000 0.651 506 V HN 0.828 nan 8.190 nan 0.000 0.450 507 E N -0.243 119.614 120.200 -0.571 0.000 2.147 507 E HA -0.289 4.060 4.350 -0.001 0.000 0.199 507 E C 1.765 178.169 176.600 -0.326 0.000 1.005 507 E CA 1.781 57.726 56.400 -0.758 0.000 0.810 507 E CB -0.021 29.252 29.700 -0.712 0.000 0.736 507 E HN 0.650 nan 8.360 nan 0.000 0.460 508 D N -0.941 119.323 120.400 -0.226 0.000 2.240 508 D HA 0.002 4.642 4.640 -0.001 0.000 0.206 508 D C 1.661 177.855 176.300 -0.177 0.000 0.963 508 D CA 0.926 54.833 54.000 -0.154 0.000 0.863 508 D CB 0.028 40.758 40.800 -0.117 0.000 0.973 508 D HN 0.222 nan 8.370 nan 0.000 0.501 509 A N 1.136 123.849 122.820 -0.178 0.000 2.016 509 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 509 A C 2.060 179.530 177.584 -0.190 0.000 1.162 509 A CA 1.012 52.912 52.037 -0.229 0.000 0.662 509 A CB -0.236 18.718 19.000 -0.077 0.000 0.812 509 A HN 0.065 nan 8.150 nan 0.000 0.450 510 K N 0.133 120.473 120.400 -0.100 0.000 2.009 510 K HA -0.125 4.195 4.320 -0.001 0.000 0.210 510 K C -0.808 175.763 176.600 -0.048 0.000 1.049 510 K CA 1.771 58.041 56.287 -0.029 0.000 0.929 510 K CB -0.710 31.825 32.500 0.058 0.000 0.714 510 K HN 0.383 nan 8.250 nan 0.000 0.440 511 P HA -0.144 nan 4.420 nan 0.000 0.218 511 P C 0.403 177.646 177.300 -0.095 0.000 1.149 511 P CA 1.464 64.529 63.100 -0.059 0.000 0.817 511 P CB 0.046 31.719 31.700 -0.045 0.000 0.785 512 K N -0.269 120.014 120.400 -0.195 0.000 2.057 512 K HA -0.034 4.286 4.320 -0.001 0.000 0.206 512 K C 2.161 178.685 176.600 -0.126 0.000 1.050 512 K CA 1.014 57.139 56.287 -0.271 0.000 0.935 512 K CB -0.716 31.352 32.500 -0.720 0.000 0.715 512 K HN -0.041 nan 8.250 nan 0.000 0.439 513 V N 2.086 121.942 119.914 -0.096 0.000 2.343 513 V HA -0.267 3.853 4.120 -0.001 0.000 0.247 513 V C 2.379 178.461 176.094 -0.020 0.000 1.051 513 V CA 1.680 64.043 62.300 0.105 0.000 1.036 513 V CB -0.396 31.520 31.823 0.156 0.000 0.654 513 V HN 0.335 nan 8.190 nan 0.000 0.451 514 K N -0.142 120.229 120.400 -0.048 0.000 2.009 514 K HA -0.315 4.005 4.320 -0.001 0.000 0.210 514 K C 2.318 178.886 176.600 -0.053 0.000 1.049 514 K CA 2.186 58.434 56.287 -0.066 0.000 0.929 514 K CB -0.215 32.256 32.500 -0.048 0.000 0.714 514 K HN 0.332 nan 8.250 nan 0.000 0.440 515 Q N 1.237 121.023 119.800 -0.023 0.000 2.061 515 Q HA -0.184 4.156 4.340 -0.001 0.000 0.204 515 Q C 1.473 177.483 176.000 0.016 0.000 0.984 515 Q CA 2.266 58.070 55.803 0.002 0.000 0.846 515 Q CB -0.365 28.381 28.738 0.014 0.000 0.902 515 Q HN 0.387 nan 8.270 nan 0.000 0.421 516 D N -0.424 120.003 120.400 0.045 0.000 2.092 516 D HA -0.171 4.469 4.640 -0.001 0.000 0.193 516 D C 1.921 178.202 176.300 -0.031 0.000 0.994 516 D CA 1.222 55.267 54.000 0.075 0.000 0.828 516 D CB -0.324 40.603 40.800 0.211 0.000 0.963 516 D HN 0.280 nan 8.370 nan 0.000 0.450 517 L N 0.247 121.362 121.223 -0.181 0.000 2.042 517 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 517 L C 2.510 179.317 176.870 -0.104 0.000 1.076 517 L CA 0.764 55.448 54.840 -0.260 0.000 0.749 517 L CB -0.295 41.547 42.059 -0.362 0.000 0.893 517 L HN 0.038 nan 8.230 nan 0.000 0.432 518 I N -0.398 120.140 120.570 -0.054 0.000 2.202 518 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 518 I C 2.062 178.192 176.117 0.022 0.000 1.091 518 I CA 1.149 62.453 61.300 0.005 0.000 1.368 518 I CB -0.373 37.641 38.000 0.023 0.000 1.058 518 I HN 0.227 nan 8.210 nan 0.000 0.410 519 D N 0.887 121.301 120.400 0.023 0.000 2.149 519 D HA -0.202 4.438 4.640 -0.001 0.000 0.198 519 D C 1.869 178.194 176.300 0.042 0.000 0.990 519 D CA 1.309 55.332 54.000 0.038 0.000 0.839 519 D CB -0.223 40.607 40.800 0.050 0.000 0.948 519 D HN 0.425 nan 8.370 nan 0.000 0.460 520 E N -0.704 119.518 120.200 0.037 0.000 2.489 520 E HA 0.208 4.557 4.350 -0.001 0.000 0.193 520 E C 1.090 177.713 176.600 0.039 0.000 1.057 520 E CA 0.300 56.731 56.400 0.052 0.000 0.866 520 E CB 0.284 30.032 29.700 0.081 0.000 0.916 520 E HN 0.266 nan 8.360 nan 0.000 0.500 521 G N 1.246 110.061 108.800 0.026 0.000 2.160 521 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.251 521 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.251 521 G C 0.694 175.586 174.900 -0.013 0.000 1.008 521 G CA 0.367 45.481 45.100 0.025 0.000 0.724 521 G HN 0.300 nan 8.290 nan 0.000 0.514 522 L N -0.918 120.283 121.223 -0.036 0.000 2.477 522 L HA 0.619 4.958 4.340 -0.001 0.000 0.220 522 L C 1.458 178.258 176.870 -0.116 0.000 1.106 522 L CA 0.966 55.753 54.840 -0.088 0.000 0.851 522 L CB 0.029 42.034 42.059 -0.090 0.000 0.994 522 L HN 0.608 nan 8.230 nan 0.000 0.462 523 A N -0.139 122.645 122.820 -0.060 0.000 2.588 523 A HA 0.791 5.110 4.320 -0.001 0.000 0.290 523 A C -1.589 176.058 177.584 0.106 0.000 1.136 523 A CA -0.433 51.556 52.037 -0.080 0.000 0.681 523 A CB 1.453 20.344 19.000 -0.181 0.000 1.282 523 A HN 0.084 nan 8.150 nan 0.000 0.421 524 F N -2.293 117.625 119.950 -0.054 0.000 2.741 524 F HA 0.689 5.216 4.527 -0.001 0.000 0.311 524 F C -1.135 174.693 175.800 0.045 0.000 1.149 524 F CA -1.214 56.785 58.000 -0.003 0.000 0.930 524 F CB 0.781 39.789 39.000 0.014 0.000 1.312 524 F HN 0.407 nan 8.300 nan 0.000 0.450 525 V N 2.274 122.320 119.914 0.220 0.000 2.607 525 V HA 0.428 4.548 4.120 -0.001 0.000 0.289 525 V C -1.119 175.170 176.094 0.325 0.000 1.053 525 V CA -0.292 62.102 62.300 0.157 0.000 0.996 525 V CB 1.186 33.078 31.823 0.115 0.000 0.995 525 V HN 0.897 nan 8.190 nan 0.000 0.476 526 Y N 4.728 125.080 120.300 0.087 0.000 2.390 526 Y HA 0.520 5.070 4.550 -0.000 0.000 0.324 526 Y C -0.878 175.100 175.900 0.129 0.000 1.151 526 Y CA -1.039 57.140 58.100 0.131 0.000 1.053 526 Y CB 1.228 39.783 38.460 0.157 0.000 1.277 526 Y HN 0.658 nan 8.280 nan 0.000 0.432 527 N N 4.501 123.071 118.700 -0.216 0.000 2.483 527 N HA 0.538 5.277 4.740 -0.001 0.000 0.285 527 N C -1.374 173.945 175.510 -0.319 0.000 1.210 527 N CA -0.836 52.060 53.050 -0.257 0.000 0.931 527 N CB 2.114 40.551 38.487 -0.083 0.000 1.220 527 N HN 0.842 nan 8.380 nan 0.000 0.542 528 E N -2.333 117.750 120.200 -0.194 0.000 2.392 528 E HA 0.760 5.110 4.350 -0.001 0.000 0.279 528 E C -2.657 173.909 176.600 -0.056 0.000 0.964 528 E CA -1.377 54.957 56.400 -0.111 0.000 0.777 528 E CB 0.678 30.299 29.700 -0.131 0.000 1.249 528 E HN 0.549 nan 8.360 nan 0.000 0.449 529 P HA 0.000 nan 4.420 nan 0.000 0.216 529 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 529 P CB 0.000 31.674 31.700 -0.043 0.000 0.726