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 3nmt_1_B DATA FIRST_RESID 186 DATA SEQUENCE CIPLWGTVSI QGNRSEMEDA FAVSPHFLKL PIKMXXXXXX XXXXXXXHLT DATA SEQUENCE GHFFGVYDGH GGHKVADYCR DRLHFALAEE IERIKXXXXX XXXXXXRQVQ DATA SEQUENCE WDKVFTSCFL TVDGEIEGKI GRAVVXSSDK VLEAVASETV GSTAVVALVC DATA SEQUENCE SSHIVVSNCG DSRAVLFRGK EAMPLSVDHK PDREDEYARI ENAGGKVIQW DATA SEQUENCE QGARVFGVLA MSRSIGDRYL KPYVIPEPEV TFMPRSREDE CLILASDGLW DATA SEQUENCE DVMNNQEVCE IARRRILMWH KKNGAPPLAE RGKGIDPACQ AAADYLSMLA DATA SEQUENCE LQKGSKDNIS IIVIDLKAQR K 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 186 C HA 0.000 nan 4.460 nan 0.000 0.325 186 C C 0.000 175.203 174.990 0.354 0.000 1.270 186 C CA 0.000 59.195 59.018 0.296 0.000 1.963 186 C CB 0.000 27.847 27.740 0.178 0.000 2.134 187 I N 4.898 125.596 120.570 0.214 0.000 2.322 187 I HA 0.445 4.613 4.170 -0.004 0.000 0.292 187 I C -2.147 173.987 176.117 0.028 0.000 1.060 187 I CA -1.602 59.798 61.300 0.166 0.000 1.309 187 I CB 1.441 39.522 38.000 0.136 0.000 1.415 187 I HN 0.385 nan 8.210 nan 0.000 0.492 188 P HA 0.192 nan 4.420 nan 0.000 0.276 188 P C -1.250 176.139 177.300 0.149 0.000 1.253 188 P CA 0.009 63.028 63.100 -0.134 0.000 0.766 188 P CB 0.723 32.255 31.700 -0.280 0.000 0.845 189 L N 5.786 127.099 121.223 0.151 0.000 2.318 189 L HA 0.571 4.908 4.340 -0.004 0.000 0.277 189 L C 0.009 176.932 176.870 0.088 0.000 1.008 189 L CA -0.457 54.398 54.840 0.026 0.000 0.846 189 L CB 0.891 42.940 42.059 -0.018 0.000 1.220 189 L HN 0.477 nan 8.230 nan 0.000 0.423 190 W N 2.382 123.645 121.300 -0.061 0.000 3.075 190 W HA 0.871 5.529 4.660 -0.004 0.000 0.334 190 W C -0.805 175.656 176.519 -0.098 0.000 1.243 190 W CA -1.608 55.686 57.345 -0.084 0.000 1.170 190 W CB 1.723 31.221 29.460 0.063 0.000 1.452 190 W HN 0.486 nan 8.180 nan 0.000 0.572 191 G N 0.926 109.766 108.800 0.066 0.000 2.746 191 G HA2 0.578 4.536 3.960 -0.004 0.000 0.297 191 G HA3 0.578 4.536 3.960 -0.004 0.000 0.297 191 G C -1.413 173.498 174.900 0.019 0.000 1.426 191 G CA -0.573 44.482 45.100 -0.075 0.000 0.989 191 G HN 0.753 nan 8.290 nan 0.000 0.520 192 T N -1.802 112.737 114.554 -0.026 0.000 2.906 192 T HA 0.806 5.153 4.350 -0.004 0.000 0.295 192 T C -1.136 173.415 174.700 -0.249 0.000 1.061 192 T CA -0.856 61.125 62.100 -0.197 0.000 1.000 192 T CB 2.153 70.767 68.868 -0.424 0.000 1.103 192 T HN 0.900 nan 8.240 nan 0.000 0.486 193 V N 1.431 121.158 119.914 -0.311 0.000 2.777 193 V HA 0.765 4.882 4.120 -0.004 0.000 0.306 193 V C -0.534 175.435 176.094 -0.208 0.000 1.112 193 V CA -0.769 61.406 62.300 -0.208 0.000 0.917 193 V CB 2.190 33.927 31.823 -0.143 0.000 1.018 193 V HN 1.085 nan 8.190 nan 0.000 0.426 194 S N 5.179 120.826 115.700 -0.087 0.000 2.381 194 S HA 0.575 5.043 4.470 -0.004 0.000 0.193 194 S C -0.730 173.904 174.600 0.056 0.000 1.287 194 S CA -0.491 57.722 58.200 0.021 0.000 1.199 194 S CB 0.157 63.489 63.200 0.219 0.000 1.214 194 S HN 0.708 nan 8.310 nan 0.000 0.444 195 I N 1.364 121.943 120.570 0.014 0.000 2.607 195 I HA 0.552 4.720 4.170 -0.004 0.000 0.305 195 I C 1.162 177.291 176.117 0.020 0.000 0.995 195 I CA -0.816 60.493 61.300 0.015 0.000 1.148 195 I CB 1.579 39.573 38.000 -0.009 0.000 1.323 195 I HN 0.504 nan 8.210 nan 0.000 0.461 196 Q N 3.463 123.277 119.800 0.023 0.000 2.083 196 Q HA 0.198 4.536 4.340 -0.004 0.000 0.198 196 Q C 1.183 177.193 176.000 0.016 0.000 0.969 196 Q CA 1.653 57.472 55.803 0.026 0.000 0.838 196 Q CB -0.076 28.677 28.738 0.027 0.000 0.900 196 Q HN 1.157 nan 8.270 nan 0.000 0.436 197 G N 0.048 108.851 108.800 0.005 0.000 2.498 197 G HA2 -0.382 3.576 3.960 -0.004 0.000 0.251 197 G HA3 -0.382 3.576 3.960 -0.004 0.000 0.251 197 G C 0.112 175.014 174.900 0.004 0.000 1.170 197 G CA 0.179 45.277 45.100 -0.003 0.000 0.944 197 G HN 0.500 nan 8.290 nan 0.000 0.567 198 N N 0.618 119.321 118.700 0.004 0.000 2.415 198 N HA 0.024 4.761 4.740 -0.004 0.000 0.176 198 N C 0.806 176.325 175.510 0.016 0.000 1.042 198 N CA -0.191 52.863 53.050 0.008 0.000 0.902 198 N CB 0.038 38.528 38.487 0.005 0.000 0.986 198 N HN 0.290 nan 8.380 nan 0.000 0.447 199 R N 1.450 121.964 120.500 0.022 0.000 2.758 199 R HA -0.033 4.304 4.340 -0.004 0.000 0.263 199 R C 1.480 177.799 176.300 0.033 0.000 1.010 199 R CA 0.154 56.273 56.100 0.032 0.000 1.114 199 R CB 0.031 30.356 30.300 0.041 0.000 0.985 199 R HN 0.244 nan 8.270 nan 0.000 0.439 200 S N 0.102 115.824 115.700 0.036 0.000 2.481 200 S HA -0.027 4.440 4.470 -0.004 0.000 0.231 200 S C 0.274 174.901 174.600 0.045 0.000 0.996 200 S CA 0.528 58.750 58.200 0.036 0.000 0.942 200 S CB 0.282 63.503 63.200 0.036 0.000 0.768 200 S HN 0.527 nan 8.310 nan 0.000 0.520 201 E N 0.392 120.625 120.200 0.054 0.000 2.343 201 E HA 0.444 4.791 4.350 -0.004 0.000 0.270 201 E C -1.462 175.179 176.600 0.069 0.000 0.895 201 E CA -0.777 55.664 56.400 0.069 0.000 0.767 201 E CB 1.654 31.407 29.700 0.089 0.000 1.248 201 E HN 0.268 nan 8.360 nan 0.000 0.440 202 M N 2.031 121.672 119.600 0.067 0.000 2.055 202 M HA 0.197 4.674 4.480 -0.004 0.000 0.347 202 M C -0.318 176.036 176.300 0.090 0.000 1.123 202 M CA 0.343 55.682 55.300 0.064 0.000 1.035 202 M CB 0.197 32.820 32.600 0.039 0.000 1.484 202 M HN 0.417 nan 8.290 nan 0.000 0.428 203 E N 1.339 121.606 120.200 0.112 0.000 2.583 203 E HA 0.164 4.511 4.350 -0.004 0.000 0.213 203 E C -0.763 175.921 176.600 0.140 0.000 0.989 203 E CA -0.179 56.308 56.400 0.144 0.000 0.991 203 E CB 0.528 30.316 29.700 0.147 0.000 1.040 203 E HN 0.627 nan 8.360 nan 0.000 0.481 204 D N 1.256 121.733 120.400 0.129 0.000 2.302 204 D HA 0.438 5.076 4.640 -0.004 0.000 0.248 204 D C -0.531 175.871 176.300 0.171 0.000 1.094 204 D CA 0.114 54.205 54.000 0.151 0.000 0.897 204 D CB 1.351 42.230 40.800 0.132 0.000 1.200 204 D HN 0.143 nan 8.370 nan 0.000 0.429 205 A N 1.561 124.514 122.820 0.221 0.000 2.515 205 A HA 0.821 5.139 4.320 -0.004 0.000 0.296 205 A C -1.311 176.478 177.584 0.340 0.000 1.094 205 A CA -0.777 51.388 52.037 0.213 0.000 0.718 205 A CB 1.053 20.157 19.000 0.174 0.000 1.307 205 A HN 0.497 nan 8.150 nan 0.000 0.408 206 F N -1.809 118.244 119.950 0.172 0.000 2.685 206 F HA 0.938 5.462 4.527 -0.004 0.000 0.315 206 F C -0.440 175.442 175.800 0.137 0.000 1.126 206 F CA -0.805 57.258 58.000 0.105 0.000 0.950 206 F CB 1.434 40.445 39.000 0.017 0.000 1.360 206 F HN 1.218 nan 8.300 nan 0.000 0.469 207 A N 1.146 124.153 122.820 0.311 0.000 2.540 207 A HA 0.692 5.010 4.320 -0.004 0.000 0.297 207 A C -2.220 175.406 177.584 0.070 0.000 1.056 207 A CA -0.453 51.643 52.037 0.098 0.000 0.700 207 A CB 1.573 20.579 19.000 0.010 0.000 1.280 207 A HN 1.969 nan 8.150 nan 0.000 0.398 208 V N 1.634 121.465 119.914 -0.138 0.000 2.482 208 V HA 0.791 4.908 4.120 -0.004 0.000 0.295 208 V C -0.710 175.042 176.094 -0.570 0.000 1.026 208 V CA 0.064 62.073 62.300 -0.485 0.000 0.856 208 V CB 1.638 32.969 31.823 -0.820 0.000 1.001 208 V HN 1.186 nan 8.190 nan 0.000 0.424 209 S N 9.314 124.674 115.700 -0.566 0.000 2.532 209 S HA 0.585 5.053 4.470 -0.004 0.000 0.256 209 S C -2.681 171.768 174.600 -0.252 0.000 1.298 209 S CA -1.197 56.744 58.200 -0.432 0.000 1.166 209 S CB 1.308 64.070 63.200 -0.729 0.000 1.022 209 S HN 0.834 nan 8.310 nan 0.000 0.480 210 P HA 0.235 nan 4.420 nan 0.000 0.279 210 P C -0.446 177.023 177.300 0.282 0.000 1.239 210 P CA 0.255 63.401 63.100 0.076 0.000 0.789 210 P CB 0.200 32.015 31.700 0.193 0.000 0.933 211 H N 0.119 119.373 119.070 0.305 0.000 2.820 211 H HA -0.196 4.357 4.556 -0.004 0.000 0.295 211 H C 0.595 175.994 175.328 0.118 0.000 1.187 211 H CA 0.521 56.637 56.048 0.113 0.000 1.144 211 H CB -2.059 27.793 29.762 0.151 0.000 1.354 211 H HN 0.433 nan 8.280 nan 0.000 0.395 212 F N 1.474 121.441 119.950 0.028 0.000 2.163 212 F HA 0.065 4.590 4.527 -0.004 0.000 0.297 212 F C 0.801 176.616 175.800 0.024 0.000 1.094 212 F CA 0.895 58.904 58.000 0.015 0.000 1.290 212 F CB 0.391 39.370 39.000 -0.036 0.000 1.017 212 F HN 0.094 nan 8.300 nan 0.000 0.483 213 L N -1.100 120.040 121.223 -0.139 0.000 2.445 213 L HA 0.473 4.810 4.340 -0.004 0.000 0.262 213 L C -1.160 175.683 176.870 -0.045 0.000 0.974 213 L CA -1.625 53.086 54.840 -0.215 0.000 0.822 213 L CB 1.189 43.110 42.059 -0.229 0.000 1.339 213 L HN -0.395 nan 8.230 nan 0.000 0.409 214 K N 3.310 123.693 120.400 -0.028 0.000 2.263 214 K HA 0.483 4.800 4.320 -0.004 0.000 0.282 214 K C -0.697 176.048 176.600 0.241 0.000 1.089 214 K CA -0.169 56.163 56.287 0.075 0.000 0.907 214 K CB 0.842 33.290 32.500 -0.087 0.000 1.148 214 K HN 0.660 nan 8.250 nan 0.000 0.470 215 L N 5.494 126.859 121.223 0.237 0.000 2.360 215 L HA 0.185 4.523 4.340 -0.004 0.000 0.276 215 L C -1.950 174.991 176.870 0.118 0.000 1.121 215 L CA -1.893 53.081 54.840 0.223 0.000 0.845 215 L CB 0.244 42.467 42.059 0.273 0.000 1.143 215 L HN 0.185 nan 8.230 nan 0.000 0.452 216 P HA -0.020 nan 4.420 nan 0.000 0.271 216 P C -0.298 176.864 177.300 -0.230 0.000 1.244 216 P CA -0.392 62.385 63.100 -0.538 0.000 0.793 216 P CB 0.327 31.789 31.700 -0.397 0.000 0.984 217 I N -1.841 118.592 120.570 -0.229 0.000 2.532 217 I HA 0.092 4.259 4.170 -0.004 0.000 0.302 217 I C 0.247 176.330 176.117 -0.056 0.000 1.176 217 I CA 0.183 61.434 61.300 -0.081 0.000 1.975 217 I CB -1.573 36.392 38.000 -0.059 0.000 1.536 217 I HN 0.077 nan 8.210 nan 0.000 0.919 218 K N 5.246 125.634 120.400 -0.020 0.000 2.480 218 K HA 0.450 4.767 4.320 -0.004 0.000 0.241 218 K C -0.180 176.451 176.600 0.051 0.000 1.261 218 K CA -0.120 56.150 56.287 -0.029 0.000 1.193 218 K CB -0.092 32.368 32.500 -0.067 0.000 1.598 218 K HN 0.635 nan 8.250 nan 0.000 0.278 234 L N 0.358 121.689 121.223 0.180 0.000 2.322 234 L HA 0.653 4.991 4.340 -0.004 0.000 0.269 234 L C 0.800 177.738 176.870 0.114 0.000 1.012 234 L CA -0.798 54.123 54.840 0.134 0.000 0.815 234 L CB 1.012 43.141 42.059 0.115 0.000 1.295 234 L HN 0.439 nan 8.230 nan 0.000 0.438 235 T N 0.154 114.747 114.554 0.065 0.000 2.907 235 T HA 0.640 4.988 4.350 -0.004 0.000 0.298 235 T C 0.130 174.762 174.700 -0.113 0.000 1.017 235 T CA 0.202 62.293 62.100 -0.016 0.000 1.118 235 T CB 0.623 69.489 68.868 -0.004 0.000 0.948 235 T HN 1.064 nan 8.240 nan 0.000 0.531 236 G N 3.090 111.787 108.800 -0.173 0.000 2.591 236 G HA2 0.600 4.558 3.960 -0.004 0.000 0.306 236 G HA3 0.600 4.558 3.960 -0.004 0.000 0.306 236 G C -1.695 173.024 174.900 -0.303 0.000 1.334 236 G CA -0.779 44.204 45.100 -0.195 0.000 0.981 236 G HN 0.869 nan 8.290 nan 0.000 0.491 237 H N 0.208 119.284 119.070 0.011 0.000 2.479 237 H HA 0.561 5.114 4.556 -0.004 0.000 0.335 237 H C -1.190 174.022 175.328 -0.195 0.000 1.142 237 H CA -0.735 55.228 56.048 -0.140 0.000 1.234 237 H CB 2.125 31.700 29.762 -0.312 0.000 1.503 237 H HN 0.427 nan 8.280 nan 0.000 0.510 238 F N 2.435 122.168 119.950 -0.361 0.000 2.408 238 F HA 0.473 4.998 4.527 -0.005 0.000 0.344 238 F C -1.424 173.894 175.800 -0.803 0.000 1.112 238 F CA -0.884 56.907 58.000 -0.349 0.000 1.096 238 F CB 0.377 39.220 39.000 -0.262 0.000 1.129 238 F HN 0.411 nan 8.300 nan 0.000 0.486 239 F N 3.895 123.350 119.950 -0.824 0.000 2.562 239 F HA 0.633 5.158 4.527 -0.004 0.000 0.319 239 F C 0.212 175.515 175.800 -0.828 0.000 1.154 239 F CA -0.867 56.757 58.000 -0.628 0.000 0.931 239 F CB 2.032 40.799 39.000 -0.388 0.000 1.198 239 F HN 0.637 nan 8.300 nan 0.000 0.444 240 G N 1.637 110.218 108.800 -0.365 0.000 2.620 240 G HA2 0.690 4.647 3.960 -0.004 0.000 0.301 240 G HA3 0.690 4.647 3.960 -0.004 0.000 0.301 240 G C -2.135 172.480 174.900 -0.476 0.000 1.347 240 G CA -0.896 43.952 45.100 -0.420 0.000 0.971 240 G HN 0.446 nan 8.290 nan 0.000 0.488 241 V N 1.284 120.790 119.914 -0.679 0.000 2.638 241 V HA 0.541 4.658 4.120 -0.004 0.000 0.306 241 V C -1.495 174.252 176.094 -0.579 0.000 1.052 241 V CA -0.764 61.270 62.300 -0.442 0.000 0.885 241 V CB 1.508 33.250 31.823 -0.135 0.000 0.999 241 V HN 0.678 nan 8.190 nan 0.000 0.424 242 Y N 1.895 122.279 120.300 0.139 0.000 2.329 242 Y HA 0.521 5.069 4.550 -0.004 0.000 0.328 242 Y C -0.278 175.693 175.900 0.118 0.000 0.992 242 Y CA -1.271 56.899 58.100 0.116 0.000 1.151 242 Y CB 1.607 40.121 38.460 0.091 0.000 1.150 242 Y HN 0.638 nan 8.280 nan 0.000 0.450 243 D N 2.701 123.247 120.400 0.243 0.000 2.473 243 D HA 0.354 4.991 4.640 -0.004 0.000 0.226 243 D C 0.312 176.740 176.300 0.213 0.000 1.089 243 D CA -0.142 53.982 54.000 0.205 0.000 0.883 243 D CB 0.618 41.528 40.800 0.183 0.000 1.029 243 D HN 0.748 nan 8.370 nan 0.000 0.517 244 G N 2.619 111.515 108.800 0.161 0.000 2.539 244 G HA2 0.449 4.407 3.960 -0.004 0.000 0.258 244 G HA3 0.449 4.407 3.960 -0.004 0.000 0.258 244 G C -0.334 174.632 174.900 0.110 0.000 1.202 244 G CA -0.497 44.639 45.100 0.059 0.000 0.851 244 G HN 0.704 nan 8.290 nan 0.000 0.556 245 H N -1.577 117.556 119.070 0.105 0.000 2.930 245 H HA 0.508 5.061 4.556 -0.005 0.000 0.371 245 H C 0.667 176.037 175.328 0.070 0.000 1.169 245 H CA -0.562 55.540 56.048 0.091 0.000 1.157 245 H CB 1.346 31.170 29.762 0.103 0.000 1.789 245 H HN 1.445 nan 8.280 nan 0.000 0.547 246 G N 0.463 109.370 108.800 0.177 0.000 2.179 246 G HA2 0.023 3.980 3.960 -0.004 0.000 0.260 246 G HA3 0.023 3.980 3.960 -0.004 0.000 0.260 246 G C 0.497 175.399 174.900 0.003 0.000 0.977 246 G CA 0.284 45.440 45.100 0.093 0.000 0.641 246 G HN 1.746 nan 8.290 nan 0.000 0.533 247 G N -2.048 106.744 108.800 -0.013 0.000 2.336 247 G HA2 0.596 4.553 3.960 -0.004 0.000 0.300 247 G HA3 0.596 4.553 3.960 -0.004 0.000 0.300 247 G C -0.268 174.601 174.900 -0.051 0.000 1.375 247 G CA 0.502 45.545 45.100 -0.094 0.000 0.885 247 G HN 1.568 nan 8.290 nan 0.000 0.599 248 H N -0.935 118.137 119.070 0.003 0.000 2.750 248 H HA 0.406 4.960 4.556 -0.003 0.000 0.263 248 H C 1.951 177.282 175.328 0.006 0.000 0.964 248 H CA 0.924 56.979 56.048 0.012 0.000 1.205 248 H CB 0.282 30.058 29.762 0.022 0.000 1.454 248 H HN 0.332 nan 8.280 nan 0.000 0.503 249 K N 1.069 121.430 120.400 -0.065 0.000 2.032 249 K HA -0.078 4.239 4.320 -0.004 0.000 0.209 249 K C 1.974 178.612 176.600 0.063 0.000 1.048 249 K CA 1.472 57.784 56.287 0.040 0.000 0.927 249 K CB -0.469 31.979 32.500 -0.086 0.000 0.712 249 K HN 0.235 nan 8.250 nan 0.000 0.441 250 V N 0.394 120.309 119.914 0.002 0.000 2.307 250 V HA -0.221 3.897 4.120 -0.004 0.000 0.245 250 V C 2.184 178.302 176.094 0.039 0.000 1.045 250 V CA 1.960 64.265 62.300 0.010 0.000 1.024 250 V CB -0.750 31.043 31.823 -0.051 0.000 0.651 250 V HN 0.397 nan 8.190 nan 0.000 0.449 251 A N 0.003 122.848 122.820 0.040 0.000 1.933 251 A HA -0.254 4.063 4.320 -0.004 0.000 0.218 251 A C 1.914 179.515 177.584 0.028 0.000 1.175 251 A CA 2.116 54.191 52.037 0.064 0.000 0.628 251 A CB -0.643 18.437 19.000 0.134 0.000 0.814 251 A HN 0.549 nan 8.150 nan 0.000 0.444 252 D N -1.801 118.643 120.400 0.073 0.000 2.117 252 D HA -0.141 4.496 4.640 -0.004 0.000 0.197 252 D C 1.630 177.934 176.300 0.007 0.000 0.987 252 D CA 1.336 55.364 54.000 0.046 0.000 0.829 252 D CB -0.427 40.434 40.800 0.102 0.000 0.961 252 D HN 0.573 nan 8.370 nan 0.000 0.460 253 Y N 0.986 121.239 120.300 -0.078 0.000 2.128 253 Y HA -0.291 4.257 4.550 -0.003 0.000 0.284 253 Y C 2.322 178.114 175.900 -0.180 0.000 1.154 253 Y CA 1.088 59.128 58.100 -0.100 0.000 1.149 253 Y CB -0.489 37.921 38.460 -0.084 0.000 0.976 253 Y HN 0.023 nan 8.280 nan 0.000 0.505 254 C N 0.271 119.385 119.300 -0.311 0.000 2.413 254 C HA -0.190 4.267 4.460 -0.004 0.000 0.276 254 C C 2.831 177.420 174.990 -0.667 0.000 1.236 254 C CA 1.472 60.102 59.018 -0.648 0.000 1.735 254 C CB -1.289 25.797 27.740 -1.089 0.000 2.031 254 C HN 0.560 nan 8.230 nan 0.000 0.474 255 R N 0.816 121.014 120.500 -0.503 0.000 2.103 255 R HA -0.173 4.164 4.340 -0.004 0.000 0.242 255 R C 1.263 177.516 176.300 -0.078 0.000 1.142 255 R CA 2.122 58.138 56.100 -0.141 0.000 0.960 255 R CB -0.355 29.910 30.300 -0.057 0.000 0.858 255 R HN 0.514 nan 8.270 nan 0.000 0.439 256 D N -1.204 119.100 120.400 -0.160 0.000 2.333 256 D HA -0.039 4.598 4.640 -0.004 0.000 0.208 256 D C 1.616 177.833 176.300 -0.137 0.000 0.984 256 D CA 0.652 54.592 54.000 -0.099 0.000 0.873 256 D CB 0.305 41.029 40.800 -0.127 0.000 0.935 256 D HN 0.147 nan 8.370 nan 0.000 0.521 257 R N -0.150 120.146 120.500 -0.340 0.000 2.428 257 R HA 0.245 4.583 4.340 -0.004 0.000 0.193 257 R C 1.826 177.947 176.300 -0.299 0.000 0.852 257 R CA -0.007 55.875 56.100 -0.363 0.000 1.055 257 R CB -0.691 29.124 30.300 -0.809 0.000 1.343 257 R HN -0.030 nan 8.270 nan 0.000 0.655 258 L N 1.222 122.289 121.223 -0.261 0.000 2.021 258 L HA -0.269 4.069 4.340 -0.004 0.000 0.215 258 L C 2.107 178.918 176.870 -0.098 0.000 1.074 258 L CA 2.570 57.351 54.840 -0.098 0.000 0.760 258 L CB -0.304 41.752 42.059 -0.005 0.000 0.889 258 L HN 0.562 nan 8.230 nan 0.000 0.433 259 H N -3.434 115.317 119.070 -0.532 0.000 2.357 259 H HA -0.144 4.410 4.556 -0.004 0.000 0.301 259 H C 1.966 177.113 175.328 -0.302 0.000 1.082 259 H CA 1.362 56.878 56.048 -0.886 0.000 1.342 259 H CB -0.861 27.588 29.762 -2.189 0.000 1.389 259 H HN 0.202 nan 8.280 nan 0.000 0.511 260 F N 1.776 121.348 119.950 -0.630 0.000 2.120 260 F HA -0.175 4.349 4.527 -0.004 0.000 0.300 260 F C 2.816 178.570 175.800 -0.076 0.000 1.095 260 F CA 1.261 59.134 58.000 -0.210 0.000 1.249 260 F CB -0.774 38.031 39.000 -0.326 0.000 0.995 260 F HN 0.436 nan 8.300 nan 0.000 0.480 261 A N -0.459 122.407 122.820 0.076 0.000 1.969 261 A HA -0.093 4.224 4.320 -0.004 0.000 0.218 261 A C 2.097 179.749 177.584 0.113 0.000 1.169 261 A CA 1.161 53.252 52.037 0.090 0.000 0.635 261 A CB -0.947 18.103 19.000 0.083 0.000 0.810 261 A HN 0.338 nan 8.150 nan 0.000 0.445 262 L N -0.133 121.173 121.223 0.139 0.000 2.046 262 L HA -0.063 4.274 4.340 -0.004 0.000 0.208 262 L C 2.642 179.578 176.870 0.109 0.000 1.077 262 L CA 2.175 57.108 54.840 0.155 0.000 0.747 262 L CB -0.773 41.448 42.059 0.270 0.000 0.896 262 L HN 0.328 nan 8.230 nan 0.000 0.432 263 A N -0.841 122.055 122.820 0.127 0.000 1.902 263 A HA -0.231 4.087 4.320 -0.004 0.000 0.217 263 A C 2.171 179.766 177.584 0.019 0.000 1.181 263 A CA 1.794 53.853 52.037 0.037 0.000 0.623 263 A CB -0.655 18.319 19.000 -0.042 0.000 0.818 263 A HN 0.594 nan 8.150 nan 0.000 0.443 264 E N -0.421 119.807 120.200 0.046 0.000 2.110 264 E HA -0.173 4.174 4.350 -0.004 0.000 0.193 264 E C 2.029 178.634 176.600 0.009 0.000 0.988 264 E CA 1.162 57.577 56.400 0.026 0.000 0.804 264 E CB -0.043 29.680 29.700 0.038 0.000 0.745 264 E HN 0.546 nan 8.360 nan 0.000 0.458 265 E N 0.579 120.787 120.200 0.013 0.000 2.028 265 E HA -0.155 4.193 4.350 -0.004 0.000 0.191 265 E C 2.180 178.747 176.600 -0.055 0.000 0.988 265 E CA 0.605 56.996 56.400 -0.015 0.000 0.799 265 E CB -0.200 29.494 29.700 -0.009 0.000 0.755 265 E HN 0.240 nan 8.360 nan 0.000 0.447 266 I N 1.709 122.243 120.570 -0.059 0.000 2.229 266 I HA -0.253 3.914 4.170 -0.004 0.000 0.250 266 I C 0.783 176.850 176.117 -0.083 0.000 1.096 266 I CA 1.116 62.359 61.300 -0.095 0.000 1.358 266 I CB -1.265 36.713 38.000 -0.036 0.000 1.047 266 I HN 0.101 nan 8.210 nan 0.000 0.422 267 E N 2.302 122.473 120.200 -0.048 0.000 1.939 267 E HA 0.089 4.437 4.350 -0.004 0.000 0.259 267 E C -0.124 176.447 176.600 -0.049 0.000 1.259 267 E CA -0.104 56.272 56.400 -0.039 0.000 0.971 267 E CB 0.123 29.809 29.700 -0.024 0.000 1.055 267 E HN 0.357 nan 8.360 nan 0.000 0.420 268 R N 2.240 122.701 120.500 -0.064 0.000 2.540 268 R HA 0.487 4.824 4.340 -0.004 0.000 0.287 268 R C 0.030 176.301 176.300 -0.050 0.000 0.980 268 R CA -0.503 55.558 56.100 -0.065 0.000 0.966 268 R CB 0.958 31.202 30.300 -0.092 0.000 1.106 268 R HN 0.364 nan 8.270 nan 0.000 0.480 269 I N 1.991 122.536 120.570 -0.042 0.000 2.779 269 I HA 0.233 4.401 4.170 -0.004 0.000 0.294 269 I C -0.073 176.023 176.117 -0.034 0.000 1.241 269 I CA -0.352 60.928 61.300 -0.032 0.000 1.069 269 I CB 0.121 38.107 38.000 -0.025 0.000 1.772 269 I HN 0.388 nan 8.210 nan 0.000 0.582 283 Q N 1.802 121.419 119.800 -0.304 0.000 2.061 283 Q HA -0.063 4.275 4.340 -0.004 0.000 0.204 283 Q C 1.661 177.629 176.000 -0.054 0.000 0.984 283 Q CA 2.551 58.252 55.803 -0.171 0.000 0.846 283 Q CB -0.188 28.547 28.738 -0.005 0.000 0.902 283 Q HN 0.245 nan 8.270 nan 0.000 0.421 284 V N 0.857 120.734 119.914 -0.062 0.000 2.490 284 V HA -0.268 3.850 4.120 -0.004 0.000 0.250 284 V C 2.301 178.358 176.094 -0.062 0.000 1.061 284 V CA 2.087 64.365 62.300 -0.036 0.000 1.064 284 V CB -0.729 31.069 31.823 -0.042 0.000 0.670 284 V HN 0.446 nan 8.190 nan 0.000 0.461 285 Q N -1.229 118.479 119.800 -0.153 0.000 2.046 285 Q HA -0.220 4.117 4.340 -0.004 0.000 0.200 285 Q C 2.182 178.038 176.000 -0.240 0.000 0.975 285 Q CA 2.167 57.816 55.803 -0.257 0.000 0.836 285 Q CB -0.250 28.223 28.738 -0.442 0.000 0.896 285 Q HN 0.734 nan 8.270 nan 0.000 0.428 286 W N 1.414 122.651 121.300 -0.105 0.000 2.379 286 W HA -0.171 4.486 4.660 -0.005 0.000 0.307 286 W C 2.098 178.702 176.519 0.142 0.000 1.200 286 W CA 0.705 58.062 57.345 0.019 0.000 1.297 286 W CB -0.248 29.260 29.460 0.079 0.000 1.140 286 W HN 0.258 nan 8.180 nan 0.000 0.507 287 D N 0.863 121.450 120.400 0.311 0.000 2.116 287 D HA -0.262 4.375 4.640 -0.004 0.000 0.193 287 D C 1.967 178.360 176.300 0.155 0.000 0.998 287 D CA 1.724 55.850 54.000 0.209 0.000 0.836 287 D CB -0.192 40.674 40.800 0.110 0.000 0.951 287 D HN 0.145 nan 8.370 nan 0.000 0.449 288 K N 0.381 120.830 120.400 0.080 0.000 2.002 288 K HA -0.122 4.196 4.320 -0.004 0.000 0.209 288 K C 2.245 178.867 176.600 0.036 0.000 1.048 288 K CA 1.020 57.326 56.287 0.032 0.000 0.930 288 K CB -0.369 32.115 32.500 -0.027 0.000 0.714 288 K HN 0.006 nan 8.250 nan 0.000 0.438 289 V N 0.730 120.642 119.914 -0.002 0.000 2.407 289 V HA -0.210 3.907 4.120 -0.004 0.000 0.248 289 V C 1.895 177.994 176.094 0.007 0.000 1.055 289 V CA 1.701 63.966 62.300 -0.057 0.000 1.049 289 V CB -0.445 31.260 31.823 -0.197 0.000 0.662 289 V HN 0.300 nan 8.190 nan 0.000 0.455 290 F N 1.178 121.204 119.950 0.128 0.000 2.128 290 F HA -0.084 4.441 4.527 -0.005 0.000 0.295 290 F C 2.815 178.594 175.800 -0.034 0.000 1.100 290 F CA 1.977 60.019 58.000 0.070 0.000 1.260 290 F CB -1.161 37.813 39.000 -0.042 0.000 1.009 290 F HN 0.366 nan 8.300 nan 0.000 0.476 291 T N -3.376 111.268 114.554 0.150 0.000 2.788 291 T HA -0.222 4.125 4.350 -0.004 0.000 0.268 291 T C 2.247 177.048 174.700 0.169 0.000 1.044 291 T CA 1.527 63.685 62.100 0.096 0.000 1.139 291 T CB -0.924 67.984 68.868 0.067 0.000 0.867 291 T HN 0.217 nan 8.240 nan 0.000 0.454 292 S N -0.124 115.661 115.700 0.142 0.000 2.368 292 S HA -0.132 4.335 4.470 -0.004 0.000 0.224 292 S C 2.406 177.116 174.600 0.183 0.000 1.029 292 S CA 1.087 59.363 58.200 0.127 0.000 0.988 292 S CB -1.134 62.107 63.200 0.069 0.000 0.838 292 S HN 0.754 nan 8.310 nan 0.000 0.462 293 C N 0.775 120.219 119.300 0.240 0.000 2.432 293 C HA -0.007 4.451 4.460 -0.004 0.000 0.277 293 C C 2.301 177.568 174.990 0.462 0.000 1.249 293 C CA 0.961 60.174 59.018 0.326 0.000 1.725 293 C CB -2.076 25.892 27.740 0.380 0.000 2.028 293 C HN 0.629 nan 8.230 nan 0.000 0.477 294 F N 0.868 120.957 119.950 0.231 0.000 2.171 294 F HA -0.006 4.518 4.527 -0.005 0.000 0.300 294 F C 2.260 178.152 175.800 0.152 0.000 1.090 294 F CA 1.331 59.458 58.000 0.212 0.000 1.293 294 F CB -1.158 37.976 39.000 0.223 0.000 1.013 294 F HN 0.208 nan 8.300 nan 0.000 0.486 295 L N -0.746 120.671 121.223 0.323 0.000 2.093 295 L HA -0.217 4.121 4.340 -0.004 0.000 0.208 295 L C 2.270 179.230 176.870 0.149 0.000 1.085 295 L CA 1.446 56.404 54.840 0.197 0.000 0.755 295 L CB -0.569 41.580 42.059 0.150 0.000 0.904 295 L HN 0.134 nan 8.230 nan 0.000 0.435 296 T N -1.202 113.445 114.554 0.155 0.000 2.674 296 T HA -0.228 4.119 4.350 -0.004 0.000 0.265 296 T C 1.776 176.550 174.700 0.123 0.000 1.039 296 T CA 1.632 63.804 62.100 0.120 0.000 1.150 296 T CB -0.404 68.533 68.868 0.115 0.000 0.864 296 T HN 0.310 nan 8.240 nan 0.000 0.427 297 V N 1.891 121.891 119.914 0.143 0.000 2.358 297 V HA -0.167 3.951 4.120 -0.004 0.000 0.246 297 V C 2.267 178.440 176.094 0.132 0.000 1.047 297 V CA 2.329 64.728 62.300 0.164 0.000 1.035 297 V CB -0.593 31.295 31.823 0.109 0.000 0.658 297 V HN 0.466 nan 8.190 nan 0.000 0.452 298 D N 0.063 120.523 120.400 0.100 0.000 2.158 298 D HA -0.145 4.493 4.640 -0.004 0.000 0.197 298 D C 2.005 178.331 176.300 0.044 0.000 0.995 298 D CA 1.790 55.833 54.000 0.071 0.000 0.846 298 D CB -0.343 40.515 40.800 0.098 0.000 0.941 298 D HN 0.579 nan 8.370 nan 0.000 0.456 299 G N 0.242 109.075 108.800 0.055 0.000 2.403 299 G HA2 -0.203 3.754 3.960 -0.004 0.000 0.216 299 G HA3 -0.203 3.754 3.960 -0.004 0.000 0.216 299 G C 1.636 176.539 174.900 0.004 0.000 1.154 299 G CA 0.446 45.564 45.100 0.030 0.000 0.784 299 G HN 0.338 nan 8.290 nan 0.000 0.538 300 E N -0.043 120.171 120.200 0.024 0.000 2.110 300 E HA -0.053 4.294 4.350 -0.004 0.000 0.193 300 E C 2.393 178.891 176.600 -0.169 0.000 0.988 300 E CA 0.550 56.942 56.400 -0.014 0.000 0.804 300 E CB -0.117 29.655 29.700 0.120 0.000 0.745 300 E HN 0.486 nan 8.360 nan 0.000 0.458 301 I N 0.807 121.252 120.570 -0.208 0.000 2.315 301 I HA -0.225 3.942 4.170 -0.004 0.000 0.248 301 I C 2.518 178.534 176.117 -0.169 0.000 1.117 301 I CA 0.989 62.107 61.300 -0.302 0.000 1.404 301 I CB -0.084 37.795 38.000 -0.201 0.000 1.071 301 I HN 0.112 nan 8.210 nan 0.000 0.419 302 E N 0.734 120.881 120.200 -0.089 0.000 2.072 302 E HA -0.157 4.191 4.350 -0.004 0.000 0.191 302 E C 1.599 178.165 176.600 -0.056 0.000 0.985 302 E CA 1.237 57.606 56.400 -0.051 0.000 0.801 302 E CB 0.060 29.750 29.700 -0.017 0.000 0.750 302 E HN 0.495 nan 8.360 nan 0.000 0.452 303 G N 0.110 108.874 108.800 -0.060 0.000 2.192 303 G HA2 -0.164 3.793 3.960 -0.004 0.000 0.193 303 G HA3 -0.164 3.793 3.960 -0.004 0.000 0.193 303 G C 0.778 175.662 174.900 -0.028 0.000 0.999 303 G CA 0.316 45.387 45.100 -0.048 0.000 0.659 303 G HN 0.090 nan 8.290 nan 0.000 0.503 304 K N -0.036 120.353 120.400 -0.018 0.000 2.400 304 K HA 0.382 4.699 4.320 -0.004 0.000 0.194 304 K C 0.946 177.545 176.600 -0.002 0.000 1.033 304 K CA 0.439 56.721 56.287 -0.007 0.000 1.021 304 K CB 0.734 33.234 32.500 -0.000 0.000 0.808 304 K HN 0.552 nan 8.250 nan 0.000 0.505 305 I N 0.258 120.826 120.570 -0.002 0.000 2.545 305 I HA 0.228 4.395 4.170 -0.004 0.000 0.292 305 I C 0.268 176.387 176.117 0.003 0.000 1.040 305 I CA -1.141 60.163 61.300 0.008 0.000 1.068 305 I CB 2.131 40.146 38.000 0.025 0.000 1.251 305 I HN -0.103 nan 8.210 nan 0.000 0.424 306 G N 4.601 113.404 108.800 0.005 0.000 2.442 306 G HA2 0.441 4.398 3.960 -0.004 0.000 0.249 306 G HA3 0.441 4.398 3.960 -0.004 0.000 0.249 306 G C -0.384 174.523 174.900 0.012 0.000 1.263 306 G CA -0.369 44.731 45.100 0.001 0.000 0.846 306 G HN 0.580 nan 8.290 nan 0.000 0.555 307 R N 0.974 121.479 120.500 0.008 0.000 2.494 307 R HA 0.496 4.834 4.340 -0.004 0.000 0.305 307 R C 0.056 176.364 176.300 0.012 0.000 0.959 307 R CA -0.686 55.431 56.100 0.030 0.000 0.864 307 R CB 2.120 32.437 30.300 0.029 0.000 1.159 307 R HN 0.534 nan 8.270 nan 0.000 0.446 308 A N 3.432 126.256 122.820 0.006 0.000 3.091 308 A HA 0.197 4.515 4.320 -0.004 0.000 0.264 308 A C 0.460 178.031 177.584 -0.021 0.000 1.673 308 A CA -0.532 51.492 52.037 -0.021 0.000 1.362 308 A CB -0.578 18.392 19.000 -0.050 0.000 1.137 308 A HN 0.512 nan 8.150 nan 0.000 0.617 309 V N -0.038 119.872 119.914 -0.007 0.000 2.649 309 V HA 0.740 4.857 4.120 -0.004 0.000 0.292 309 V C 0.052 176.136 176.094 -0.017 0.000 1.055 309 V CA -0.373 61.923 62.300 -0.006 0.000 1.023 309 V CB 0.934 32.758 31.823 0.002 0.000 0.992 309 V HN 0.278 nan 8.190 nan 0.000 0.480 313 S N 1.075 116.765 115.700 -0.016 0.000 2.355 313 S HA 0.060 4.528 4.470 -0.004 0.000 0.210 313 S C 0.769 175.357 174.600 -0.019 0.000 1.035 313 S CA 1.669 59.859 58.200 -0.017 0.000 1.011 313 S CB -0.486 62.705 63.200 -0.014 0.000 1.000 313 S HN 0.687 nan 8.310 nan 0.000 0.423 314 D N -0.196 120.193 120.400 -0.017 0.000 2.570 314 D HA 0.345 4.982 4.640 -0.004 0.000 0.266 314 D C -0.744 175.545 176.300 -0.017 0.000 1.182 314 D CA -0.452 53.537 54.000 -0.018 0.000 1.088 314 D CB 0.843 41.634 40.800 -0.015 0.000 1.186 314 D HN 0.194 nan 8.370 nan 0.000 0.618 315 K N 0.584 120.975 120.400 -0.015 0.000 2.234 315 K HA 0.365 4.683 4.320 -0.004 0.000 0.282 315 K C -0.194 176.399 176.600 -0.012 0.000 1.039 315 K CA -0.598 55.682 56.287 -0.012 0.000 0.928 315 K CB 1.733 34.227 32.500 -0.009 0.000 1.039 315 K HN 0.219 nan 8.250 nan 0.000 0.470 316 V N 0.501 120.407 119.914 -0.012 0.000 2.732 316 V HA 0.449 4.566 4.120 -0.004 0.000 0.310 316 V C -0.567 175.516 176.094 -0.018 0.000 1.053 316 V CA -1.160 61.130 62.300 -0.015 0.000 0.957 316 V CB 1.228 33.041 31.823 -0.017 0.000 1.018 316 V HN 0.525 nan 8.190 nan 0.000 0.452 317 L N 3.690 124.901 121.223 -0.021 0.000 2.352 317 L HA 0.574 4.912 4.340 -0.004 0.000 0.272 317 L C 0.340 177.189 176.870 -0.034 0.000 1.109 317 L CA 0.759 55.584 54.840 -0.025 0.000 0.952 317 L CB -0.358 41.689 42.059 -0.020 0.000 1.314 317 L HN 0.800 nan 8.230 nan 0.000 0.427 318 E N 1.080 121.251 120.200 -0.047 0.000 2.340 318 E HA 0.698 5.045 4.350 -0.004 0.000 0.273 318 E C -0.878 175.668 176.600 -0.091 0.000 0.891 318 E CA -0.975 55.390 56.400 -0.059 0.000 0.757 318 E CB 2.528 32.198 29.700 -0.051 0.000 1.231 318 E HN 0.418 nan 8.360 nan 0.000 0.439 319 A N 1.931 124.697 122.820 -0.090 0.000 2.425 319 A HA 0.137 4.454 4.320 -0.004 0.000 0.249 319 A C 0.799 178.294 177.584 -0.149 0.000 1.084 319 A CA -0.211 51.754 52.037 -0.119 0.000 0.781 319 A CB 0.971 19.918 19.000 -0.088 0.000 1.019 319 A HN 0.452 nan 8.150 nan 0.000 0.490 320 V N 1.181 120.961 119.914 -0.222 0.000 3.052 320 V HA 0.428 4.546 4.120 -0.004 0.000 0.254 320 V C 0.913 176.916 176.094 -0.151 0.000 1.100 320 V CA 2.032 64.190 62.300 -0.237 0.000 1.112 320 V CB -0.486 31.060 31.823 -0.461 0.000 0.738 320 V HN 1.374 nan 8.190 nan 0.000 0.469 321 A N -1.555 121.184 122.820 -0.135 0.000 2.599 321 A HA 0.669 4.986 4.320 -0.004 0.000 0.290 321 A C -0.040 177.489 177.584 -0.092 0.000 1.101 321 A CA -0.121 51.850 52.037 -0.110 0.000 0.674 321 A CB 0.918 19.850 19.000 -0.114 0.000 1.277 321 A HN 0.108 nan 8.150 nan 0.000 0.419 322 S N 0.762 116.408 115.700 -0.090 0.000 2.572 322 S HA 0.120 4.587 4.470 -0.004 0.000 0.267 322 S C 1.291 175.849 174.600 -0.069 0.000 1.361 322 S CA 0.449 58.599 58.200 -0.082 0.000 1.009 322 S CB 0.337 63.479 63.200 -0.096 0.000 0.888 322 S HN 0.791 nan 8.310 nan 0.000 0.553 323 E N 0.120 120.281 120.200 -0.064 0.000 2.512 323 E HA -0.059 4.288 4.350 -0.004 0.000 0.195 323 E C 0.891 177.462 176.600 -0.049 0.000 1.083 323 E CA 0.548 56.939 56.400 -0.015 0.000 0.873 323 E CB -0.184 29.527 29.700 0.020 0.000 0.897 323 E HN 0.502 nan 8.360 nan 0.000 0.514 324 T N 0.225 114.680 114.554 -0.165 0.000 3.085 324 T HA 0.198 4.546 4.350 -0.004 0.000 0.264 324 T C -0.285 174.395 174.700 -0.034 0.000 1.019 324 T CA -0.031 61.896 62.100 -0.289 0.000 0.910 324 T CB 0.239 68.850 68.868 -0.428 0.000 1.059 324 T HN 0.121 nan 8.240 nan 0.000 0.542 325 V N 0.064 119.968 119.914 -0.018 0.000 2.628 325 V HA 0.970 5.088 4.120 -0.004 0.000 0.306 325 V C 0.039 176.085 176.094 -0.080 0.000 1.045 325 V CA 0.163 62.435 62.300 -0.047 0.000 0.905 325 V CB 1.496 33.263 31.823 -0.093 0.000 0.997 325 V HN 0.334 nan 8.190 nan 0.000 0.436 326 G N 3.144 111.761 108.800 -0.304 0.000 2.871 326 G HA2 0.717 4.674 3.960 -0.004 0.000 0.282 326 G HA3 0.717 4.674 3.960 -0.004 0.000 0.282 326 G C -0.925 173.654 174.900 -0.535 0.000 1.212 326 G CA 0.036 44.936 45.100 -0.334 0.000 0.812 326 G HN 1.436 nan 8.290 nan 0.000 0.547 327 S N -1.504 114.034 115.700 -0.270 0.000 2.586 327 S HA 0.585 5.052 4.470 -0.004 0.000 0.277 327 S C -0.112 174.616 174.600 0.213 0.000 1.131 327 S CA 0.309 58.503 58.200 -0.010 0.000 0.848 327 S CB 0.904 64.135 63.200 0.052 0.000 1.091 327 S HN 1.590 nan 8.310 nan 0.000 0.453 328 T N 0.944 115.664 114.554 0.277 0.000 2.732 328 T HA 0.819 5.166 4.350 -0.004 0.000 0.287 328 T C 0.089 174.958 174.700 0.282 0.000 0.993 328 T CA 0.018 62.285 62.100 0.278 0.000 0.966 328 T CB 1.095 70.112 68.868 0.248 0.000 1.047 328 T HN 1.643 nan 8.240 nan 0.000 0.527 329 A N 0.360 123.348 122.820 0.280 0.000 2.500 329 A HA 0.611 4.928 4.320 -0.004 0.000 0.291 329 A C -1.015 176.716 177.584 0.245 0.000 1.048 329 A CA -0.692 51.520 52.037 0.291 0.000 0.791 329 A CB 1.518 20.668 19.000 0.249 0.000 1.309 329 A HN 1.332 nan 8.150 nan 0.000 0.397 330 V N 4.432 124.389 119.914 0.072 0.000 2.483 330 V HA 0.788 4.905 4.120 -0.004 0.000 0.297 330 V C -0.680 175.373 176.094 -0.069 0.000 1.027 330 V CA -0.198 62.121 62.300 0.031 0.000 0.855 330 V CB 1.583 33.404 31.823 -0.003 0.000 0.995 330 V HN 1.749 nan 8.190 nan 0.000 0.424 331 V N 4.462 124.361 119.914 -0.024 0.000 2.680 331 V HA 1.047 5.165 4.120 -0.004 0.000 0.309 331 V C -0.129 175.860 176.094 -0.176 0.000 1.052 331 V CA -0.222 61.992 62.300 -0.143 0.000 0.908 331 V CB 1.544 33.400 31.823 0.055 0.000 1.001 331 V HN 1.443 nan 8.190 nan 0.000 0.431 332 A N 4.739 127.441 122.820 -0.197 0.000 2.342 332 A HA 0.912 5.230 4.320 -0.004 0.000 0.323 332 A C -1.173 176.407 177.584 -0.007 0.000 1.125 332 A CA -0.636 51.350 52.037 -0.085 0.000 0.785 332 A CB 1.422 20.387 19.000 -0.059 0.000 1.221 332 A HN 0.962 nan 8.150 nan 0.000 0.463 333 L N 2.748 123.994 121.223 0.038 0.000 2.294 333 L HA 0.473 4.810 4.340 -0.004 0.000 0.283 333 L C -0.488 176.431 176.870 0.082 0.000 1.015 333 L CA -0.102 54.794 54.840 0.092 0.000 0.831 333 L CB 1.583 43.676 42.059 0.056 0.000 1.217 333 L HN 0.429 nan 8.230 nan 0.000 0.420 334 V N 3.117 123.148 119.914 0.195 0.000 2.370 334 V HA 0.515 4.632 4.120 -0.004 0.000 0.283 334 V C 0.405 176.615 176.094 0.194 0.000 1.023 334 V CA -0.636 61.774 62.300 0.184 0.000 0.857 334 V CB 1.236 33.201 31.823 0.237 0.000 0.985 334 V HN 1.009 nan 8.190 nan 0.000 0.443 335 C N 2.703 122.075 119.300 0.120 0.000 2.942 335 C HA 0.576 5.033 4.460 -0.004 0.000 0.353 335 C C 1.978 177.040 174.990 0.119 0.000 2.933 335 C CA -0.122 58.959 59.018 0.105 0.000 1.840 335 C CB 0.984 28.784 27.740 0.100 0.000 2.833 335 C HN 0.620 nan 8.230 nan 0.000 0.440 336 S N 0.498 116.264 115.700 0.110 0.000 2.446 336 S HA -0.007 4.461 4.470 -0.004 0.000 0.225 336 S C 1.839 176.482 174.600 0.072 0.000 1.016 336 S CA 1.392 59.651 58.200 0.099 0.000 0.943 336 S CB -0.272 62.987 63.200 0.098 0.000 0.786 336 S HN 0.957 nan 8.310 nan 0.000 0.508 337 S N -0.832 114.926 115.700 0.097 0.000 2.554 337 S HA 0.337 4.804 4.470 -0.004 0.000 0.227 337 S C 0.094 174.644 174.600 -0.084 0.000 1.050 337 S CA -0.396 57.847 58.200 0.073 0.000 0.927 337 S CB 0.258 63.592 63.200 0.223 0.000 0.859 337 S HN 0.407 nan 8.310 nan 0.000 0.494 338 H N -0.420 118.593 119.070 -0.095 0.000 2.946 338 H HA 0.695 5.249 4.556 -0.004 0.000 0.365 338 H C -1.376 173.835 175.328 -0.194 0.000 1.197 338 H CA -0.681 55.228 56.048 -0.232 0.000 1.131 338 H CB 1.603 31.120 29.762 -0.408 0.000 1.849 338 H HN 0.132 nan 8.280 nan 0.000 0.555 339 I N 1.949 122.425 120.570 -0.157 0.000 2.447 339 I HA 0.313 4.481 4.170 -0.004 0.000 0.287 339 I C -0.911 175.103 176.117 -0.172 0.000 1.023 339 I CA -0.855 60.368 61.300 -0.128 0.000 1.083 339 I CB 1.737 39.664 38.000 -0.121 0.000 1.245 339 I HN 0.144 nan 8.210 nan 0.000 0.434 340 V N 7.107 126.927 119.914 -0.157 0.000 2.435 340 V HA 0.513 4.630 4.120 -0.004 0.000 0.290 340 V C -0.140 175.867 176.094 -0.144 0.000 1.030 340 V CA -0.669 61.544 62.300 -0.145 0.000 0.881 340 V CB 1.992 33.646 31.823 -0.280 0.000 0.983 340 V HN 0.387 nan 8.190 nan 0.000 0.445 341 V N 2.926 122.738 119.914 -0.169 0.000 2.604 341 V HA 0.577 4.694 4.120 -0.004 0.000 0.305 341 V C -0.098 175.773 176.094 -0.371 0.000 1.043 341 V CA -0.362 61.799 62.300 -0.232 0.000 0.888 341 V CB 2.156 33.886 31.823 -0.155 0.000 0.995 341 V HN 0.853 nan 8.190 nan 0.000 0.429 342 S N 3.310 118.717 115.700 -0.489 0.000 2.596 342 S HA 0.496 4.963 4.470 -0.004 0.000 0.318 342 S C -0.540 173.972 174.600 -0.148 0.000 1.097 342 S CA -0.535 57.353 58.200 -0.521 0.000 1.080 342 S CB 1.066 63.625 63.200 -1.068 0.000 0.991 342 S HN 0.840 nan 8.310 nan 0.000 0.471 343 N N 1.208 119.865 118.700 -0.071 0.000 2.362 343 N HA 0.592 5.329 4.740 -0.004 0.000 0.298 343 N C -1.477 174.200 175.510 0.278 0.000 1.048 343 N CA -0.411 52.681 53.050 0.070 0.000 0.858 343 N CB 1.420 39.862 38.487 -0.074 0.000 1.218 343 N HN 0.562 nan 8.380 nan 0.000 0.488 344 C N 3.783 123.324 119.300 0.401 0.000 2.919 344 C HA 0.863 5.321 4.460 -0.004 0.000 0.337 344 C C 0.228 175.493 174.990 0.459 0.000 1.039 344 C CA 0.803 60.152 59.018 0.551 0.000 1.373 344 C CB -1.217 26.888 27.740 0.609 0.000 1.843 344 C HN 1.033 nan 8.230 nan 0.000 0.493 345 G N 5.335 114.461 108.800 0.544 0.000 2.280 345 G HA2 0.052 4.009 3.960 -0.004 0.000 0.277 345 G HA3 0.052 4.009 3.960 -0.004 0.000 0.277 345 G C -0.203 174.788 174.900 0.153 0.000 1.288 345 G CA 0.393 45.679 45.100 0.310 0.000 1.075 345 G HN 0.812 nan 8.290 nan 0.000 0.480 346 D N -0.178 120.305 120.400 0.139 0.000 2.340 346 D HA 0.381 5.018 4.640 -0.004 0.000 0.217 346 D C 1.028 177.399 176.300 0.118 0.000 1.081 346 D CA 0.675 54.732 54.000 0.096 0.000 0.842 346 D CB 0.364 41.227 40.800 0.105 0.000 0.934 346 D HN 0.441 nan 8.370 nan 0.000 0.511 347 S N 0.027 115.805 115.700 0.130 0.000 2.610 347 S HA 0.460 4.927 4.470 -0.004 0.000 0.273 347 S C -0.027 174.620 174.600 0.078 0.000 1.274 347 S CA -0.793 57.512 58.200 0.175 0.000 1.023 347 S CB 1.686 64.980 63.200 0.155 0.000 0.962 347 S HN 0.263 nan 8.310 nan 0.000 0.523 348 R N 0.058 120.632 120.500 0.122 0.000 2.808 348 R HA 0.680 5.017 4.340 -0.004 0.000 0.272 348 R C -1.852 174.425 176.300 -0.038 0.000 0.995 348 R CA -0.716 55.282 56.100 -0.169 0.000 0.917 348 R CB 1.536 31.405 30.300 -0.718 0.000 1.217 348 R HN 0.697 nan 8.270 nan 0.000 0.471 349 A N 2.690 125.419 122.820 -0.152 0.000 2.330 349 A HA 0.622 4.940 4.320 -0.004 0.000 0.313 349 A C -1.244 176.242 177.584 -0.165 0.000 1.124 349 A CA -0.562 51.423 52.037 -0.087 0.000 0.774 349 A CB 1.549 20.494 19.000 -0.092 0.000 1.198 349 A HN 0.340 nan 8.150 nan 0.000 0.465 350 V N 3.066 122.920 119.914 -0.100 0.000 2.656 350 V HA 0.551 4.668 4.120 -0.004 0.000 0.307 350 V C -0.664 175.410 176.094 -0.032 0.000 1.051 350 V CA -0.626 61.602 62.300 -0.121 0.000 0.893 350 V CB 1.570 33.284 31.823 -0.181 0.000 0.999 350 V HN 0.883 nan 8.190 nan 0.000 0.426 351 L N 3.868 125.080 121.223 -0.019 0.000 2.331 351 L HA 0.700 5.037 4.340 -0.004 0.000 0.275 351 L C -1.216 175.739 176.870 0.143 0.000 1.022 351 L CA -0.287 54.571 54.840 0.030 0.000 0.812 351 L CB 1.538 43.589 42.059 -0.013 0.000 1.257 351 L HN 0.543 nan 8.230 nan 0.000 0.435 352 F N 4.822 124.744 119.950 -0.047 0.000 2.375 352 F HA 0.546 5.070 4.527 -0.004 0.000 0.361 352 F C -0.317 175.459 175.800 -0.040 0.000 1.117 352 F CA -0.757 57.222 58.000 -0.035 0.000 1.037 352 F CB 0.552 39.539 39.000 -0.023 0.000 1.192 352 F HN 0.591 nan 8.300 nan 0.000 0.452 353 R N 4.672 125.095 120.500 -0.129 0.000 2.371 353 R HA 0.555 4.892 4.340 -0.004 0.000 0.312 353 R C 0.713 176.818 176.300 -0.324 0.000 0.980 353 R CA 0.405 56.377 56.100 -0.213 0.000 0.867 353 R CB 0.557 30.793 30.300 -0.106 0.000 1.163 353 R HN 0.901 nan 8.270 nan 0.000 0.492 354 G N 4.123 112.673 108.800 -0.416 0.000 2.950 354 G HA2 -0.373 3.585 3.960 -0.004 0.000 0.299 354 G HA3 -0.373 3.585 3.960 -0.004 0.000 0.299 354 G C 0.291 174.861 174.900 -0.551 0.000 1.310 354 G CA 0.538 45.419 45.100 -0.365 0.000 0.994 354 G HN 0.567 nan 8.290 nan 0.000 0.575 355 K N 0.772 120.966 120.400 -0.342 0.000 2.520 355 K HA 0.267 4.585 4.320 -0.004 0.000 0.206 355 K C -0.434 176.214 176.600 0.080 0.000 1.122 355 K CA -0.170 56.012 56.287 -0.174 0.000 1.045 355 K CB 1.194 33.672 32.500 -0.037 0.000 0.932 355 K HN 0.321 nan 8.250 nan 0.000 0.571 356 E N 1.395 121.603 120.200 0.013 0.000 2.133 356 E HA 0.292 4.639 4.350 -0.004 0.000 0.274 356 E C -0.759 175.991 176.600 0.249 0.000 0.930 356 E CA -0.414 56.057 56.400 0.118 0.000 0.770 356 E CB 1.737 31.453 29.700 0.026 0.000 1.104 356 E HN 0.172 nan 8.360 nan 0.000 0.403 357 A N 4.528 127.505 122.820 0.262 0.000 2.444 357 A HA 0.245 4.563 4.320 -0.004 0.000 0.273 357 A C 0.176 177.801 177.584 0.068 0.000 1.136 357 A CA 0.190 52.335 52.037 0.180 0.000 0.799 357 A CB -0.168 18.858 19.000 0.043 0.000 1.081 357 A HN 0.641 nan 8.150 nan 0.000 0.509 358 M N 6.062 125.693 119.600 0.052 0.000 2.027 358 M HA 0.266 4.743 4.480 -0.004 0.000 0.329 358 M C -2.421 173.845 176.300 -0.056 0.000 0.971 358 M CA -2.019 53.275 55.300 -0.010 0.000 0.933 358 M CB 2.021 34.615 32.600 -0.010 0.000 1.392 358 M HN 0.431 nan 8.290 nan 0.000 0.394 359 P HA 0.095 nan 4.420 nan 0.000 0.276 359 P C -0.271 176.952 177.300 -0.129 0.000 1.235 359 P CA -0.009 62.996 63.100 -0.158 0.000 0.772 359 P CB 0.760 32.338 31.700 -0.204 0.000 0.871 360 L N 1.914 123.056 121.223 -0.134 0.000 2.741 360 L HA 0.178 4.516 4.340 -0.004 0.000 0.237 360 L C 0.741 177.538 176.870 -0.121 0.000 1.178 360 L CA 0.189 54.963 54.840 -0.109 0.000 0.973 360 L CB -0.179 41.821 42.059 -0.099 0.000 1.255 360 L HN 0.478 nan 8.230 nan 0.000 0.498 361 S N -1.381 114.227 115.700 -0.154 0.000 2.542 361 S HA 0.534 5.001 4.470 -0.004 0.000 0.276 361 S C -0.896 173.583 174.600 -0.202 0.000 1.148 361 S CA -0.759 57.339 58.200 -0.169 0.000 0.886 361 S CB 2.044 65.137 63.200 -0.178 0.000 1.109 361 S HN -0.187 nan 8.310 nan 0.000 0.458 362 V N 2.747 122.541 119.914 -0.200 0.000 2.394 362 V HA 0.382 4.500 4.120 -0.004 0.000 0.282 362 V C -0.362 175.554 176.094 -0.297 0.000 1.031 362 V CA -0.643 61.538 62.300 -0.198 0.000 0.881 362 V CB 1.159 32.915 31.823 -0.112 0.000 0.982 362 V HN 0.944 nan 8.190 nan 0.000 0.451 363 D N 2.251 122.515 120.400 -0.227 0.000 2.525 363 D HA 0.030 4.668 4.640 -0.004 0.000 0.235 363 D C 0.295 176.509 176.300 -0.143 0.000 1.137 363 D CA 0.543 54.427 54.000 -0.193 0.000 0.868 363 D CB 0.200 40.945 40.800 -0.092 0.000 1.180 363 D HN 0.620 nan 8.370 nan 0.000 0.465 364 H N 1.980 121.068 119.070 0.030 0.000 2.745 364 H HA 0.129 4.683 4.556 -0.004 0.000 0.235 364 H C 0.105 175.460 175.328 0.045 0.000 1.815 364 H CA -0.470 55.603 56.048 0.043 0.000 1.321 364 H CB 0.283 30.083 29.762 0.064 0.000 1.716 364 H HN -0.130 nan 8.280 nan 0.000 0.546 365 K N 2.216 122.700 120.400 0.139 0.000 2.143 365 K HA 0.124 4.442 4.320 -0.004 0.000 0.272 365 K C -1.951 174.709 176.600 0.100 0.000 1.001 365 K CA -1.968 54.377 56.287 0.096 0.000 0.915 365 K CB 1.722 34.258 32.500 0.060 0.000 1.047 365 K HN 0.223 nan 8.250 nan 0.000 0.458 366 P HA -0.135 nan 4.420 nan 0.000 0.223 366 P C 0.322 177.714 177.300 0.154 0.000 1.151 366 P CA 1.136 64.295 63.100 0.100 0.000 0.787 366 P CB 0.190 31.934 31.700 0.073 0.000 0.788 367 D N -1.402 119.063 120.400 0.108 0.000 2.370 367 D HA -0.024 4.613 4.640 -0.004 0.000 0.230 367 D C 0.323 176.642 176.300 0.032 0.000 1.143 367 D CA -0.143 53.895 54.000 0.062 0.000 0.834 367 D CB -0.406 40.394 40.800 -0.001 0.000 0.944 367 D HN 0.080 nan 8.370 nan 0.000 0.504 368 R N 0.749 121.295 120.500 0.076 0.000 2.221 368 R HA 0.078 4.415 4.340 -0.004 0.000 0.327 368 R C 0.675 177.026 176.300 0.084 0.000 1.033 368 R CA -0.403 55.733 56.100 0.060 0.000 0.887 368 R CB 0.845 31.189 30.300 0.073 0.000 1.057 368 R HN -0.206 nan 8.270 nan 0.000 0.455 369 E N 1.832 122.061 120.200 0.048 0.000 2.149 369 E HA -0.328 4.019 4.350 -0.004 0.000 0.215 369 E C 1.253 177.920 176.600 0.111 0.000 1.055 369 E CA 2.537 58.974 56.400 0.062 0.000 0.870 369 E CB 0.058 29.774 29.700 0.028 0.000 0.764 369 E HN 0.744 nan 8.360 nan 0.000 0.463 370 D N -0.277 120.172 120.400 0.082 0.000 2.103 370 D HA -0.162 4.476 4.640 -0.004 0.000 0.199 370 D C 1.497 177.843 176.300 0.076 0.000 0.978 370 D CA 0.930 54.973 54.000 0.072 0.000 0.829 370 D CB -0.364 40.468 40.800 0.054 0.000 0.981 370 D HN 0.137 nan 8.370 nan 0.000 0.464 371 E N 0.122 120.374 120.200 0.088 0.000 2.072 371 E HA -0.162 4.185 4.350 -0.004 0.000 0.191 371 E C 2.067 178.716 176.600 0.082 0.000 0.985 371 E CA 0.428 56.872 56.400 0.072 0.000 0.801 371 E CB -0.699 29.051 29.700 0.083 0.000 0.750 371 E HN 0.431 nan 8.360 nan 0.000 0.452 372 Y N 1.700 121.997 120.300 -0.004 0.000 2.040 372 Y HA -0.329 4.219 4.550 -0.003 0.000 0.275 372 Y C 2.355 178.242 175.900 -0.023 0.000 1.171 372 Y CA 2.182 60.270 58.100 -0.020 0.000 1.123 372 Y CB -0.565 37.886 38.460 -0.015 0.000 0.963 372 Y HN 0.032 nan 8.280 nan 0.000 0.493 373 A N 0.538 123.406 122.820 0.079 0.000 1.877 373 A HA -0.215 4.103 4.320 -0.004 0.000 0.216 373 A C 2.390 179.943 177.584 -0.052 0.000 1.186 373 A CA 1.770 53.806 52.037 -0.002 0.000 0.620 373 A CB -0.809 18.235 19.000 0.073 0.000 0.822 373 A HN 0.441 nan 8.150 nan 0.000 0.443 374 R N 0.017 120.506 120.500 -0.018 0.000 2.103 374 R HA -0.145 4.193 4.340 -0.004 0.000 0.242 374 R C 1.908 178.185 176.300 -0.039 0.000 1.142 374 R CA 2.084 58.173 56.100 -0.019 0.000 0.960 374 R CB -0.709 29.589 30.300 -0.004 0.000 0.858 374 R HN 0.637 nan 8.270 nan 0.000 0.439 375 I N 0.306 120.828 120.570 -0.081 0.000 2.286 375 I HA -0.188 3.980 4.170 -0.004 0.000 0.245 375 I C 2.322 178.346 176.117 -0.154 0.000 1.104 375 I CA 1.091 62.336 61.300 -0.092 0.000 1.397 375 I CB -0.237 37.668 38.000 -0.159 0.000 1.072 375 I HN 0.168 nan 8.210 nan 0.000 0.417 376 E N 0.804 120.837 120.200 -0.278 0.000 2.046 376 E HA -0.141 4.207 4.350 -0.004 0.000 0.190 376 E C 1.758 178.280 176.600 -0.130 0.000 0.982 376 E CA 0.826 57.056 56.400 -0.284 0.000 0.800 376 E CB -0.205 29.236 29.700 -0.431 0.000 0.756 376 E HN 0.477 nan 8.360 nan 0.000 0.449 377 N N 1.019 119.666 118.700 -0.089 0.000 2.348 377 N HA -0.125 4.613 4.740 -0.004 0.000 0.185 377 N C 1.516 177.024 175.510 -0.002 0.000 1.019 377 N CA 0.909 53.939 53.050 -0.034 0.000 0.880 377 N CB -0.048 38.426 38.487 -0.022 0.000 0.965 377 N HN 0.080 nan 8.380 nan 0.000 0.437 378 A N -0.043 122.788 122.820 0.019 0.000 2.235 378 A HA 0.346 4.663 4.320 -0.004 0.000 0.208 378 A C 1.546 179.218 177.584 0.147 0.000 1.172 378 A CA 0.968 53.041 52.037 0.060 0.000 0.786 378 A CB -0.168 18.864 19.000 0.055 0.000 0.804 378 A HN 0.337 nan 8.150 nan 0.000 0.479 379 G N -2.582 106.293 108.800 0.125 0.000 2.184 379 G HA2 0.029 3.986 3.960 -0.004 0.000 0.206 379 G HA3 0.029 3.986 3.960 -0.004 0.000 0.206 379 G C 0.610 175.578 174.900 0.112 0.000 0.995 379 G CA 0.101 45.294 45.100 0.156 0.000 0.651 379 G HN 1.311 nan 8.290 nan 0.000 0.511 380 G N -0.848 107.907 108.800 -0.075 0.000 2.531 380 G HA2 0.647 4.605 3.960 -0.004 0.000 0.313 380 G HA3 0.647 4.605 3.960 -0.004 0.000 0.313 380 G C -0.637 173.884 174.900 -0.630 0.000 1.238 380 G CA -0.394 44.267 45.100 -0.732 0.000 0.994 380 G HN 0.247 nan 8.290 nan 0.000 0.493 381 K N -0.956 118.871 120.400 -0.954 0.000 2.477 381 K HA 0.591 4.908 4.320 -0.004 0.000 0.255 381 K C -1.494 174.765 176.600 -0.569 0.000 0.952 381 K CA -0.664 55.267 56.287 -0.594 0.000 0.826 381 K CB 2.351 34.640 32.500 -0.352 0.000 1.331 381 K HN 0.219 nan 8.250 nan 0.000 0.437 382 V N 4.829 124.566 119.914 -0.295 0.000 2.380 382 V HA 0.360 4.477 4.120 -0.004 0.000 0.286 382 V C -0.120 176.010 176.094 0.060 0.000 1.015 382 V CA -0.930 61.307 62.300 -0.105 0.000 0.834 382 V CB 1.224 33.064 31.823 0.028 0.000 1.009 382 V HN 0.513 nan 8.190 nan 0.000 0.428 383 I N 3.427 124.030 120.570 0.056 0.000 2.577 383 I HA 0.377 4.544 4.170 -0.004 0.000 0.300 383 I C 0.450 176.673 176.117 0.176 0.000 0.990 383 I CA -0.719 60.664 61.300 0.139 0.000 1.283 383 I CB 1.429 39.529 38.000 0.167 0.000 1.411 383 I HN 0.614 nan 8.210 nan 0.000 0.515 384 Q N 4.728 124.638 119.800 0.183 0.000 3.006 384 Q HA 0.093 4.431 4.340 -0.004 0.000 0.260 384 Q C -1.161 174.947 176.000 0.179 0.000 1.356 384 Q CA 0.172 56.057 55.803 0.137 0.000 1.070 384 Q CB 0.038 28.815 28.738 0.064 0.000 1.507 384 Q HN 0.547 nan 8.270 nan 0.000 0.568 385 W N 4.818 126.133 121.300 0.025 0.000 2.313 385 W HA 0.269 4.928 4.660 -0.002 0.000 0.315 385 W C -0.574 175.960 176.519 0.024 0.000 0.917 385 W CA -0.459 56.902 57.345 0.026 0.000 1.626 385 W CB 0.422 29.902 29.460 0.034 0.000 1.574 385 W HN 0.626 nan 8.180 nan 0.000 0.395 386 Q N 3.046 122.824 119.800 -0.037 0.000 2.456 386 Q HA -0.156 4.181 4.340 -0.004 0.000 0.325 386 Q C 0.016 176.049 176.000 0.055 0.000 1.453 386 Q CA 1.361 57.160 55.803 -0.007 0.000 0.848 386 Q CB -1.145 27.606 28.738 0.022 0.000 1.123 386 Q HN 0.874 nan 8.270 nan 0.000 0.374 387 G N -0.803 108.022 108.800 0.042 0.000 2.675 387 G HA2 0.189 4.146 3.960 -0.004 0.000 0.686 387 G HA3 0.189 4.146 3.960 -0.004 0.000 0.686 387 G C -0.219 174.728 174.900 0.078 0.000 1.215 387 G CA -0.232 44.900 45.100 0.052 0.000 0.777 387 G HN 1.274 nan 8.290 nan 0.000 0.638 388 A N 1.573 124.432 122.820 0.066 0.000 2.520 388 A HA 0.677 4.995 4.320 -0.004 0.000 0.245 388 A C 0.923 178.558 177.584 0.086 0.000 1.072 388 A CA 0.818 52.904 52.037 0.082 0.000 0.761 388 A CB 0.184 19.227 19.000 0.072 0.000 1.004 388 A HN 0.959 nan 8.150 nan 0.000 0.499 389 R N 1.428 121.983 120.500 0.092 0.000 2.651 389 R HA 0.454 4.792 4.340 -0.004 0.000 0.278 389 R C -1.380 174.929 176.300 0.015 0.000 1.010 389 R CA -0.979 55.162 56.100 0.069 0.000 0.896 389 R CB 2.060 32.421 30.300 0.102 0.000 1.211 389 R HN 0.443 nan 8.270 nan 0.000 0.456 390 V N 4.183 124.083 119.914 -0.023 0.000 2.450 390 V HA 0.019 4.136 4.120 -0.004 0.000 0.281 390 V C 0.392 176.451 176.094 -0.057 0.000 1.019 390 V CA 0.558 62.771 62.300 -0.144 0.000 1.062 390 V CB -0.685 31.069 31.823 -0.115 0.000 0.979 390 V HN 0.770 nan 8.190 nan 0.000 0.477 391 F N 3.173 123.042 119.950 -0.135 0.000 3.069 391 F HA -0.245 4.281 4.527 -0.001 0.000 0.285 391 F C 1.714 177.445 175.800 -0.115 0.000 0.827 391 F CA 1.373 59.286 58.000 -0.144 0.000 1.108 391 F CB -1.802 37.093 39.000 -0.174 0.000 1.252 391 F HN 0.920 nan 8.300 nan 0.000 0.483 392 G N -1.663 107.173 108.800 0.061 0.000 2.155 392 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.257 392 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.257 392 G C 0.717 175.636 174.900 0.033 0.000 0.983 392 G CA 0.426 45.550 45.100 0.041 0.000 0.676 392 G HN 0.649 nan 8.290 nan 0.000 0.528 393 V N -0.454 119.506 119.914 0.076 0.000 2.988 393 V HA 0.470 4.587 4.120 -0.004 0.000 0.223 393 V C 1.327 177.477 176.094 0.093 0.000 1.144 393 V CA 0.802 63.158 62.300 0.094 0.000 1.242 393 V CB -0.414 31.496 31.823 0.145 0.000 1.073 393 V HN 0.300 nan 8.190 nan 0.000 0.508 394 L N 1.360 122.632 121.223 0.081 0.000 2.360 394 L HA 0.483 4.820 4.340 -0.004 0.000 0.276 394 L C 1.011 177.891 176.870 0.017 0.000 1.121 394 L CA 0.534 55.391 54.840 0.027 0.000 0.845 394 L CB 0.887 42.959 42.059 0.023 0.000 1.143 394 L HN 0.294 nan 8.230 nan 0.000 0.452 395 A N 6.982 129.800 122.820 -0.002 0.000 2.327 395 A HA 0.263 4.581 4.320 -0.004 0.000 0.228 395 A C 0.398 177.999 177.584 0.029 0.000 1.275 395 A CA 0.210 52.263 52.037 0.026 0.000 0.875 395 A CB -0.764 18.256 19.000 0.033 0.000 0.925 395 A HN 0.744 nan 8.150 nan 0.000 0.493 396 M N -2.748 116.864 119.600 0.020 0.000 2.572 396 M HA 0.479 4.956 4.480 -0.004 0.000 0.299 396 M C 0.346 176.687 176.300 0.069 0.000 1.205 396 M CA -0.108 55.230 55.300 0.064 0.000 0.876 396 M CB 1.862 34.516 32.600 0.090 0.000 1.728 396 M HN 0.054 nan 8.290 nan 0.000 0.458 397 S N 0.484 116.239 115.700 0.091 0.000 2.496 397 S HA 0.275 4.742 4.470 -0.004 0.000 0.224 397 S C 0.512 175.134 174.600 0.036 0.000 0.996 397 S CA -0.155 58.079 58.200 0.057 0.000 0.927 397 S CB -0.094 63.138 63.200 0.052 0.000 0.774 397 S HN 0.814 nan 8.310 nan 0.000 0.524 398 R N 0.467 121.008 120.500 0.068 0.000 2.740 398 R HA 0.691 5.029 4.340 -0.004 0.000 0.273 398 R C -1.131 175.270 176.300 0.168 0.000 0.998 398 R CA -0.104 56.025 56.100 0.049 0.000 0.900 398 R CB 2.256 32.461 30.300 -0.158 0.000 1.223 398 R HN 0.386 nan 8.270 nan 0.000 0.466 399 S N 0.951 116.761 115.700 0.184 0.000 2.669 399 S HA 0.491 4.959 4.470 -0.004 0.000 0.266 399 S C -1.441 173.279 174.600 0.201 0.000 1.149 399 S CA -0.944 57.400 58.200 0.240 0.000 0.842 399 S CB 0.998 64.383 63.200 0.309 0.000 1.160 399 S HN 0.299 nan 8.310 nan 0.000 0.487 400 I N 2.181 122.852 120.570 0.169 0.000 2.359 400 I HA 0.733 4.900 4.170 -0.004 0.000 0.294 400 I C 1.437 177.604 176.117 0.084 0.000 0.987 400 I CA 1.289 62.651 61.300 0.104 0.000 1.225 400 I CB 0.166 38.188 38.000 0.036 0.000 1.366 400 I HN 1.452 nan 8.210 nan 0.000 0.466 401 G N 6.061 114.907 108.800 0.076 0.000 2.488 401 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.237 401 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.237 401 G C -0.336 174.637 174.900 0.122 0.000 1.209 401 G CA -0.140 44.999 45.100 0.064 0.000 0.929 401 G HN 0.679 nan 8.290 nan 0.000 0.578 402 D N 0.185 120.684 120.400 0.164 0.000 2.737 402 D HA -0.163 4.475 4.640 -0.004 0.000 0.238 402 D C 1.739 178.189 176.300 0.249 0.000 1.157 402 D CA 1.290 55.469 54.000 0.299 0.000 0.694 402 D CB -0.491 40.503 40.800 0.324 0.000 1.021 402 D HN 0.731 nan 8.370 nan 0.000 0.420 403 R N 0.093 120.718 120.500 0.209 0.000 2.094 403 R HA -0.236 4.101 4.340 -0.004 0.000 0.239 403 R C 2.338 178.752 176.300 0.191 0.000 1.137 403 R CA 2.134 58.324 56.100 0.151 0.000 0.943 403 R CB -0.710 29.653 30.300 0.105 0.000 0.850 403 R HN 0.598 nan 8.270 nan 0.000 0.433 404 Y N 0.650 120.976 120.300 0.044 0.000 2.365 404 Y HA -0.091 4.455 4.550 -0.006 0.000 0.287 404 Y C 1.479 177.438 175.900 0.098 0.000 1.162 404 Y CA 0.844 58.971 58.100 0.045 0.000 1.260 404 Y CB -0.657 37.817 38.460 0.023 0.000 0.976 404 Y HN -0.017 nan 8.280 nan 0.000 0.548 405 L N 0.624 121.634 121.223 -0.355 0.000 2.628 405 L HA 0.164 4.502 4.340 -0.004 0.000 0.229 405 L C 1.030 177.953 176.870 0.088 0.000 1.137 405 L CA -0.050 54.666 54.840 -0.205 0.000 0.909 405 L CB -0.176 41.681 42.059 -0.337 0.000 1.137 405 L HN 0.031 nan 8.230 nan 0.000 0.470 406 K N 2.117 122.521 120.400 0.007 0.000 2.237 406 K HA 0.145 4.463 4.320 -0.004 0.000 0.270 406 K C -1.766 174.669 176.600 -0.275 0.000 1.015 406 K CA -1.231 55.010 56.287 -0.077 0.000 0.949 406 K CB 0.993 33.471 32.500 -0.036 0.000 0.976 406 K HN -0.192 nan 8.250 nan 0.000 0.472 407 P HA 0.089 nan 4.420 nan 0.000 0.257 407 P C -0.435 176.658 177.300 -0.345 0.000 1.737 407 P CA 0.006 62.903 63.100 -0.338 0.000 1.130 407 P CB 0.044 31.576 31.700 -0.279 0.000 1.572 408 Y N 0.625 120.923 120.300 -0.003 0.000 2.176 408 Y HA -0.033 4.514 4.550 -0.006 0.000 0.291 408 Y C 1.696 177.573 175.900 -0.039 0.000 1.122 408 Y CA 0.216 58.294 58.100 -0.036 0.000 1.128 408 Y CB -0.900 37.530 38.460 -0.050 0.000 1.005 408 Y HN -0.193 nan 8.280 nan 0.000 0.509 409 V N 2.139 122.132 119.914 0.131 0.000 2.408 409 V HA 0.339 4.456 4.120 -0.004 0.000 0.267 409 V C -0.227 175.897 176.094 0.049 0.000 1.047 409 V CA -1.295 61.049 62.300 0.074 0.000 0.937 409 V CB -0.567 31.306 31.823 0.084 0.000 0.999 409 V HN 0.267 nan 8.190 nan 0.000 0.472 410 I N 2.705 123.292 120.570 0.029 0.000 2.648 410 I HA 0.666 4.833 4.170 -0.004 0.000 0.304 410 I C -1.982 174.177 176.117 0.070 0.000 1.009 410 I CA -2.534 58.785 61.300 0.032 0.000 1.114 410 I CB 2.406 40.408 38.000 0.003 0.000 1.293 410 I HN 0.324 nan 8.210 nan 0.000 0.449 411 P HA 0.022 nan 4.420 nan 0.000 0.257 411 P C 0.036 177.488 177.300 0.252 0.000 1.325 411 P CA 0.257 63.479 63.100 0.204 0.000 0.850 411 P CB -0.039 31.782 31.700 0.202 0.000 1.324 412 E N 2.968 123.243 120.200 0.124 0.000 2.299 412 E HA 0.134 4.482 4.350 -0.004 0.000 0.272 412 E C -1.961 174.662 176.600 0.039 0.000 1.043 412 E CA -1.990 54.455 56.400 0.075 0.000 0.895 412 E CB 0.549 30.263 29.700 0.022 0.000 1.011 412 E HN 0.162 nan 8.360 nan 0.000 0.432 413 P HA 0.104 nan 4.420 nan 0.000 0.281 413 P C -1.061 176.218 177.300 -0.034 0.000 1.264 413 P CA -0.367 62.674 63.100 -0.098 0.000 0.824 413 P CB 0.909 32.207 31.700 -0.670 0.000 1.092 414 E N 1.175 121.402 120.200 0.046 0.000 2.063 414 E HA 0.305 4.653 4.350 -0.004 0.000 0.265 414 E C -1.053 175.513 176.600 -0.057 0.000 0.919 414 E CA -0.650 55.779 56.400 0.047 0.000 0.756 414 E CB 0.624 30.405 29.700 0.136 0.000 1.120 414 E HN 0.103 nan 8.360 nan 0.000 0.414 415 V N 3.999 123.879 119.914 -0.057 0.000 2.509 415 V HA 0.296 4.414 4.120 -0.004 0.000 0.284 415 V C 0.415 176.514 176.094 0.008 0.000 1.047 415 V CA -0.362 61.894 62.300 -0.073 0.000 0.952 415 V CB 1.409 33.247 31.823 0.026 0.000 0.988 415 V HN 0.777 nan 8.190 nan 0.000 0.469 416 T N 2.032 116.586 114.554 -0.001 0.000 2.848 416 T HA 0.626 4.974 4.350 -0.004 0.000 0.285 416 T C -0.994 173.789 174.700 0.139 0.000 0.995 416 T CA -0.438 61.698 62.100 0.060 0.000 0.970 416 T CB 1.200 70.069 68.868 0.002 0.000 0.976 416 T HN 0.341 nan 8.240 nan 0.000 0.441 417 F N 3.919 123.879 119.950 0.016 0.000 2.404 417 F HA 0.683 5.208 4.527 -0.004 0.000 0.354 417 F C -0.280 175.562 175.800 0.070 0.000 1.122 417 F CA -1.188 56.838 58.000 0.044 0.000 1.080 417 F CB 1.565 40.635 39.000 0.116 0.000 1.131 417 F HN 0.637 nan 8.300 nan 0.000 0.471 418 M N 10.580 130.011 119.600 -0.283 0.000 2.122 418 M HA 0.402 4.880 4.480 -0.004 0.000 0.269 418 M C -2.787 173.258 176.300 -0.424 0.000 0.954 418 M CA -2.483 52.673 55.300 -0.241 0.000 0.998 418 M CB 1.424 33.931 32.600 -0.154 0.000 1.755 418 M HN 0.119 nan 8.290 nan 0.000 0.459 419 P HA 0.184 nan 4.420 nan 0.000 0.271 419 P C -0.853 176.143 177.300 -0.508 0.000 1.218 419 P CA 0.034 62.523 63.100 -1.017 0.000 0.780 419 P CB 0.719 31.957 31.700 -0.770 0.000 0.901 420 R N 0.869 121.105 120.500 -0.439 0.000 2.649 420 R HA 0.529 4.867 4.340 -0.004 0.000 0.270 420 R C 0.437 176.637 176.300 -0.167 0.000 1.105 420 R CA -0.157 55.807 56.100 -0.227 0.000 1.193 420 R CB 0.339 30.549 30.300 -0.151 0.000 1.120 420 R HN 0.515 nan 8.270 nan 0.000 0.561 421 S N -0.714 114.917 115.700 -0.115 0.000 2.543 421 S HA 0.245 4.712 4.470 -0.004 0.000 0.271 421 S C 0.045 174.602 174.600 -0.072 0.000 1.148 421 S CA -0.810 57.335 58.200 -0.092 0.000 0.914 421 S CB 1.585 64.728 63.200 -0.095 0.000 1.096 421 S HN 0.578 nan 8.310 nan 0.000 0.471 422 R N 1.582 122.048 120.500 -0.057 0.000 2.211 422 R HA -0.022 4.316 4.340 -0.004 0.000 0.240 422 R C 1.229 177.493 176.300 -0.059 0.000 1.144 422 R CA 1.633 57.704 56.100 -0.047 0.000 0.992 422 R CB -0.094 30.184 30.300 -0.038 0.000 0.869 422 R HN 0.595 nan 8.270 nan 0.000 0.462 423 E N 0.345 120.500 120.200 -0.075 0.000 2.474 423 E HA 0.027 4.375 4.350 -0.004 0.000 0.194 423 E C -0.415 176.109 176.600 -0.126 0.000 1.041 423 E CA 0.177 56.517 56.400 -0.100 0.000 0.874 423 E CB -0.020 29.618 29.700 -0.103 0.000 0.914 423 E HN 0.226 nan 8.360 nan 0.000 0.498 424 D N 1.675 122.016 120.400 -0.099 0.000 2.390 424 D HA 0.045 4.682 4.640 -0.004 0.000 0.249 424 D C 1.052 177.312 176.300 -0.067 0.000 1.144 424 D CA 0.133 54.079 54.000 -0.090 0.000 0.880 424 D CB 1.479 42.237 40.800 -0.069 0.000 1.182 424 D HN -0.104 nan 8.370 nan 0.000 0.451 425 E N 0.473 120.639 120.200 -0.055 0.000 2.134 425 E HA 0.089 4.437 4.350 -0.004 0.000 0.194 425 E C 0.584 177.228 176.600 0.072 0.000 0.937 425 E CA 0.675 57.082 56.400 0.012 0.000 0.874 425 E CB 0.324 30.044 29.700 0.034 0.000 0.853 425 E HN 0.668 nan 8.360 nan 0.000 0.471 426 C N -0.526 118.848 119.300 0.122 0.000 3.285 426 C HA 0.728 5.185 4.460 -0.004 0.000 0.325 426 C C -1.066 173.946 174.990 0.037 0.000 1.304 426 C CA -1.463 57.591 59.018 0.059 0.000 1.319 426 C CB 0.417 28.188 27.740 0.051 0.000 1.640 426 C HN 0.241 nan 8.230 nan 0.000 0.477 427 L N 1.635 122.832 121.223 -0.043 0.000 2.329 427 L HA 0.860 5.197 4.340 -0.004 0.000 0.279 427 L C -0.704 176.107 176.870 -0.097 0.000 1.014 427 L CA -0.842 53.952 54.840 -0.076 0.000 0.814 427 L CB 1.075 43.050 42.059 -0.141 0.000 1.257 427 L HN 0.780 nan 8.230 nan 0.000 0.424 428 I N 5.743 126.289 120.570 -0.040 0.000 2.498 428 I HA 0.423 4.590 4.170 -0.004 0.000 0.290 428 I C -1.048 175.103 176.117 0.057 0.000 1.032 428 I CA -0.622 60.677 61.300 -0.002 0.000 1.073 428 I CB 1.878 39.933 38.000 0.090 0.000 1.251 428 I HN 0.417 nan 8.210 nan 0.000 0.426 429 L N 5.668 126.893 121.223 0.004 0.000 2.362 429 L HA 0.923 5.260 4.340 -0.004 0.000 0.275 429 L C -0.388 176.503 176.870 0.036 0.000 0.998 429 L CA -0.559 54.308 54.840 0.044 0.000 0.820 429 L CB 1.902 43.921 42.059 -0.066 0.000 1.270 429 L HN 0.746 nan 8.230 nan 0.000 0.415 430 A N 1.461 124.377 122.820 0.159 0.000 2.605 430 A HA 0.678 4.995 4.320 -0.004 0.000 0.294 430 A C -0.426 177.194 177.584 0.061 0.000 1.062 430 A CA -0.462 51.547 52.037 -0.048 0.000 0.682 430 A CB 1.802 20.517 19.000 -0.476 0.000 1.278 430 A HN 0.699 nan 8.150 nan 0.000 0.410 431 S N 0.397 116.065 115.700 -0.053 0.000 2.608 431 S HA 0.278 4.745 4.470 -0.004 0.000 0.261 431 S C 0.608 175.205 174.600 -0.005 0.000 1.314 431 S CA 0.388 58.607 58.200 0.031 0.000 0.992 431 S CB 0.461 63.677 63.200 0.026 0.000 0.935 431 S HN 0.816 nan 8.310 nan 0.000 0.564 432 D N 0.086 120.555 120.400 0.115 0.000 2.350 432 D HA -0.037 4.600 4.640 -0.004 0.000 0.216 432 D C 1.735 178.046 176.300 0.018 0.000 0.968 432 D CA 1.002 55.088 54.000 0.144 0.000 0.894 432 D CB -1.144 39.747 40.800 0.152 0.000 0.909 432 D HN 0.724 nan 8.370 nan 0.000 0.520 433 G N 0.849 109.626 108.800 -0.039 0.000 2.501 433 G HA2 -0.170 3.787 3.960 -0.004 0.000 0.220 433 G HA3 -0.170 3.787 3.960 -0.004 0.000 0.220 433 G C 1.441 176.254 174.900 -0.144 0.000 1.114 433 G CA 0.313 45.373 45.100 -0.067 0.000 0.757 433 G HN 0.323 nan 8.290 nan 0.000 0.559 434 L N -1.572 119.480 121.223 -0.285 0.000 2.347 434 L HA 0.243 4.580 4.340 -0.004 0.000 0.196 434 L C 2.396 179.076 176.870 -0.318 0.000 1.072 434 L CA 0.520 55.105 54.840 -0.425 0.000 0.817 434 L CB -0.455 41.136 42.059 -0.780 0.000 1.029 434 L HN 0.418 nan 8.230 nan 0.000 0.478 435 W N 0.949 122.227 121.300 -0.036 0.000 2.374 435 W HA -0.188 4.469 4.660 -0.005 0.000 0.288 435 W C 1.889 178.392 176.519 -0.028 0.000 1.218 435 W CA 0.309 57.632 57.345 -0.036 0.000 1.245 435 W CB -0.284 29.156 29.460 -0.034 0.000 1.126 435 W HN 0.218 nan 8.180 nan 0.000 0.545 436 D N -0.088 120.405 120.400 0.155 0.000 2.351 436 D HA -0.125 4.513 4.640 -0.004 0.000 0.216 436 D C 1.922 178.255 176.300 0.055 0.000 0.968 436 D CA 1.467 55.524 54.000 0.094 0.000 0.899 436 D CB -0.132 40.704 40.800 0.060 0.000 0.907 436 D HN 0.256 nan 8.370 nan 0.000 0.514 437 V N -4.387 115.548 119.914 0.035 0.000 3.398 437 V HA 0.377 4.494 4.120 -0.004 0.000 0.298 437 V C 0.266 176.367 176.094 0.012 0.000 1.496 437 V CA -0.328 61.977 62.300 0.009 0.000 1.044 437 V CB 0.006 31.814 31.823 -0.025 0.000 0.880 437 V HN -0.137 nan 8.190 nan 0.000 0.443 438 M N 2.964 122.594 119.600 0.050 0.000 2.446 438 M HA 0.489 4.966 4.480 -0.004 0.000 0.294 438 M C -1.083 175.320 176.300 0.171 0.000 1.158 438 M CA -0.453 54.889 55.300 0.071 0.000 0.899 438 M CB 2.611 35.218 32.600 0.012 0.000 1.687 438 M HN 0.393 nan 8.290 nan 0.000 0.455 439 N N 1.259 120.027 118.700 0.114 0.000 2.463 439 N HA 0.258 4.995 4.740 -0.004 0.000 0.270 439 N C -0.287 175.296 175.510 0.121 0.000 1.205 439 N CA -0.518 52.593 53.050 0.101 0.000 0.974 439 N CB 0.753 39.261 38.487 0.036 0.000 1.197 439 N HN 0.584 nan 8.380 nan 0.000 0.504 440 N N 0.405 119.127 118.700 0.037 0.000 2.289 440 N HA -0.191 4.546 4.740 -0.004 0.000 0.184 440 N C 1.388 176.884 175.510 -0.023 0.000 1.016 440 N CA 1.163 54.209 53.050 -0.007 0.000 0.872 440 N CB -0.228 38.172 38.487 -0.145 0.000 0.973 440 N HN 0.637 nan 8.380 nan 0.000 0.433 441 Q N 1.556 121.342 119.800 -0.023 0.000 2.046 441 Q HA -0.123 4.215 4.340 -0.004 0.000 0.200 441 Q C 1.789 177.738 176.000 -0.086 0.000 0.975 441 Q CA 1.562 57.339 55.803 -0.042 0.000 0.836 441 Q CB -0.104 28.633 28.738 -0.001 0.000 0.896 441 Q HN 0.636 nan 8.270 nan 0.000 0.428 442 E N -1.193 118.985 120.200 -0.036 0.000 2.107 442 E HA -0.100 4.248 4.350 -0.004 0.000 0.191 442 E C 1.893 178.454 176.600 -0.064 0.000 0.982 442 E CA 1.307 57.684 56.400 -0.038 0.000 0.809 442 E CB -0.337 29.361 29.700 -0.004 0.000 0.756 442 E HN 0.164 nan 8.360 nan 0.000 0.459 443 V N 1.486 121.382 119.914 -0.029 0.000 2.343 443 V HA -0.308 3.810 4.120 -0.004 0.000 0.247 443 V C 2.602 178.607 176.094 -0.148 0.000 1.051 443 V CA 1.730 64.010 62.300 -0.032 0.000 1.036 443 V CB -0.583 31.313 31.823 0.122 0.000 0.654 443 V HN 0.526 nan 8.190 nan 0.000 0.451 444 C N -0.120 119.003 119.300 -0.295 0.000 2.462 444 C HA -0.131 4.327 4.460 -0.004 0.000 0.278 444 C C 2.726 177.197 174.990 -0.865 0.000 1.253 444 C CA 0.989 59.588 59.018 -0.700 0.000 1.713 444 C CB -0.969 26.073 27.740 -1.163 0.000 2.049 444 C HN 0.624 nan 8.230 nan 0.000 0.477 445 E N 0.649 120.429 120.200 -0.700 0.000 2.058 445 E HA -0.204 4.143 4.350 -0.004 0.000 0.194 445 E C 1.957 178.483 176.600 -0.124 0.000 0.997 445 E CA 1.320 57.543 56.400 -0.296 0.000 0.801 445 E CB -0.236 29.407 29.700 -0.095 0.000 0.746 445 E HN 0.644 nan 8.360 nan 0.000 0.450 446 I N 1.134 121.642 120.570 -0.104 0.000 2.179 446 I HA -0.291 3.877 4.170 -0.004 0.000 0.242 446 I C 2.608 178.699 176.117 -0.044 0.000 1.088 446 I CA 0.970 62.254 61.300 -0.027 0.000 1.357 446 I CB -0.368 37.660 38.000 0.047 0.000 1.051 446 I HN 0.096 nan 8.210 nan 0.000 0.409 447 A N 1.040 123.810 122.820 -0.082 0.000 1.865 447 A HA -0.274 4.044 4.320 -0.004 0.000 0.217 447 A C 2.474 180.035 177.584 -0.038 0.000 1.191 447 A CA 2.042 54.039 52.037 -0.066 0.000 0.623 447 A CB -0.752 18.194 19.000 -0.089 0.000 0.826 447 A HN 0.413 nan 8.150 nan 0.000 0.444 448 R N -0.414 120.082 120.500 -0.007 0.000 2.073 448 R HA -0.163 4.174 4.340 -0.004 0.000 0.234 448 R C 2.392 178.721 176.300 0.047 0.000 1.134 448 R CA 1.744 57.896 56.100 0.086 0.000 0.952 448 R CB -0.438 30.018 30.300 0.260 0.000 0.850 448 R HN 0.539 nan 8.270 nan 0.000 0.433 449 R N -0.043 120.468 120.500 0.018 0.000 2.083 449 R HA -0.104 4.233 4.340 -0.004 0.000 0.237 449 R C 2.209 178.482 176.300 -0.046 0.000 1.137 449 R CA 1.606 57.702 56.100 -0.007 0.000 0.951 449 R CB -0.077 30.206 30.300 -0.027 0.000 0.851 449 R HN 0.159 nan 8.270 nan 0.000 0.434 450 R N 0.523 120.969 120.500 -0.090 0.000 2.148 450 R HA -0.044 4.294 4.340 -0.004 0.000 0.227 450 R C 2.160 178.430 176.300 -0.049 0.000 1.103 450 R CA 0.705 56.734 56.100 -0.118 0.000 0.983 450 R CB -0.635 29.557 30.300 -0.179 0.000 0.874 450 R HN 0.336 nan 8.270 nan 0.000 0.451 451 I N 0.881 121.423 120.570 -0.047 0.000 2.179 451 I HA -0.241 3.926 4.170 -0.004 0.000 0.242 451 I C 2.281 178.397 176.117 -0.001 0.000 1.088 451 I CA 1.255 62.514 61.300 -0.068 0.000 1.357 451 I CB -0.892 37.085 38.000 -0.040 0.000 1.051 451 I HN 0.094 nan 8.210 nan 0.000 0.409 452 L N -0.481 120.777 121.223 0.059 0.000 2.093 452 L HA -0.173 4.164 4.340 -0.004 0.000 0.208 452 L C 2.704 179.630 176.870 0.094 0.000 1.085 452 L CA 1.098 56.005 54.840 0.113 0.000 0.755 452 L CB -0.410 41.697 42.059 0.080 0.000 0.904 452 L HN 0.180 nan 8.230 nan 0.000 0.435 453 M N -1.755 117.870 119.600 0.042 0.000 2.159 453 M HA -0.255 4.222 4.480 -0.004 0.000 0.263 453 M C 2.174 178.496 176.300 0.038 0.000 1.063 453 M CA 1.981 57.289 55.300 0.014 0.000 1.110 453 M CB -0.447 32.131 32.600 -0.038 0.000 1.374 453 M HN 0.370 nan 8.290 nan 0.000 0.411 454 W N 0.222 121.448 121.300 -0.124 0.000 2.418 454 W HA -0.138 4.519 4.660 -0.004 0.000 0.292 454 W C 1.649 178.117 176.519 -0.084 0.000 1.213 454 W CA 1.429 58.689 57.345 -0.141 0.000 1.283 454 W CB -0.197 29.127 29.460 -0.227 0.000 1.119 454 W HN 0.239 nan 8.180 nan 0.000 0.542 455 H N -0.628 118.615 119.070 0.290 0.000 2.556 455 H HA -0.012 4.541 4.556 -0.004 0.000 0.273 455 H C 1.931 177.251 175.328 -0.013 0.000 1.030 455 H CA 0.302 56.447 56.048 0.163 0.000 1.156 455 H CB 0.311 30.182 29.762 0.183 0.000 1.326 455 H HN -0.058 nan 8.280 nan 0.000 0.609 456 K N 0.498 120.911 120.400 0.023 0.000 2.273 456 K HA 0.049 4.367 4.320 -0.004 0.000 0.206 456 K C 1.650 178.178 176.600 -0.120 0.000 1.072 456 K CA 0.407 56.674 56.287 -0.034 0.000 0.953 456 K CB 0.384 32.869 32.500 -0.025 0.000 1.043 456 K HN 0.147 nan 8.250 nan 0.000 0.477 457 K N 0.914 121.190 120.400 -0.205 0.000 2.002 457 K HA -0.037 4.280 4.320 -0.004 0.000 0.209 457 K C 0.925 177.333 176.600 -0.320 0.000 1.048 457 K CA 1.062 57.197 56.287 -0.253 0.000 0.930 457 K CB -0.047 32.265 32.500 -0.312 0.000 0.714 457 K HN 0.216 nan 8.250 nan 0.000 0.438 458 N N -1.328 117.042 118.700 -0.550 0.000 2.502 458 N HA 0.205 4.943 4.740 -0.004 0.000 0.280 458 N C 0.492 175.810 175.510 -0.321 0.000 1.223 458 N CA -0.069 52.624 53.050 -0.595 0.000 0.966 458 N CB 1.743 39.477 38.487 -1.255 0.000 1.203 458 N HN 0.196 nan 8.380 nan 0.000 0.565 459 G N -1.454 107.268 108.800 -0.129 0.000 2.800 459 G HA2 0.293 4.250 3.960 -0.004 0.000 0.180 459 G HA3 0.293 4.250 3.960 -0.004 0.000 0.180 459 G C 0.353 175.350 174.900 0.163 0.000 1.297 459 G CA 0.280 45.420 45.100 0.068 0.000 0.884 459 G HN 0.724 nan 8.290 nan 0.000 0.869 460 A N 1.090 124.001 122.820 0.151 0.000 2.275 460 A HA 0.630 4.947 4.320 -0.004 0.000 0.276 460 A C -1.370 176.419 177.584 0.342 0.000 1.232 460 A CA -0.347 51.803 52.037 0.188 0.000 0.814 460 A CB -0.296 18.789 19.000 0.142 0.000 1.145 460 A HN 0.220 nan 8.150 nan 0.000 0.508 461 P HA 0.244 nan 4.420 nan 0.000 0.279 461 P C -1.960 175.390 177.300 0.083 0.000 1.282 461 P CA -0.918 62.258 63.100 0.127 0.000 0.788 461 P CB -0.236 31.515 31.700 0.085 0.000 1.139 462 P HA 0.036 nan 4.420 nan 0.000 0.200 462 P C 0.923 178.245 177.300 0.037 0.000 1.186 462 P CA 1.085 64.210 63.100 0.040 0.000 0.896 462 P CB 0.138 31.858 31.700 0.033 0.000 0.729 463 L N -4.227 117.017 121.223 0.035 0.000 4.757 463 L HA 0.370 4.707 4.340 -0.004 0.000 0.477 463 L C 1.799 178.691 176.870 0.036 0.000 0.932 463 L CA 0.794 55.656 54.840 0.037 0.000 1.868 463 L CB -1.206 40.874 42.059 0.035 0.000 1.883 463 L HN -0.014 nan 8.230 nan 0.000 0.620 464 A N -0.404 122.435 122.820 0.032 0.000 2.015 464 A HA -0.040 4.277 4.320 -0.004 0.000 0.219 464 A C 1.923 179.525 177.584 0.030 0.000 1.163 464 A CA 1.794 53.849 52.037 0.029 0.000 0.646 464 A CB -0.145 18.871 19.000 0.026 0.000 0.806 464 A HN 0.428 nan 8.150 nan 0.000 0.448 465 E N -0.674 119.543 120.200 0.028 0.000 2.389 465 E HA 0.061 4.408 4.350 -0.004 0.000 0.199 465 E C 0.170 176.777 176.600 0.011 0.000 0.978 465 E CA -0.126 56.285 56.400 0.018 0.000 0.912 465 E CB 0.067 29.774 29.700 0.012 0.000 0.907 465 E HN 0.345 nan 8.360 nan 0.000 0.494 466 R N 0.522 121.034 120.500 0.021 0.000 2.570 466 R HA 0.092 4.430 4.340 -0.004 0.000 0.277 466 R C 1.093 177.430 176.300 0.061 0.000 1.039 466 R CA 0.995 57.107 56.100 0.020 0.000 1.065 466 R CB 0.134 30.455 30.300 0.036 0.000 0.964 466 R HN 0.356 nan 8.270 nan 0.000 0.428 467 G N 2.462 111.299 108.800 0.062 0.000 2.234 467 G HA2 -0.322 3.635 3.960 -0.004 0.000 0.260 467 G HA3 -0.322 3.635 3.960 -0.004 0.000 0.260 467 G C 0.054 175.090 174.900 0.227 0.000 0.987 467 G CA 0.278 45.487 45.100 0.182 0.000 0.625 467 G HN 0.514 nan 8.290 nan 0.000 0.532 468 K N 0.981 121.449 120.400 0.114 0.000 2.423 468 K HA 0.541 4.859 4.320 -0.004 0.000 0.234 468 K C 0.698 177.325 176.600 0.044 0.000 1.051 468 K CA 0.177 56.535 56.287 0.118 0.000 1.021 468 K CB 0.972 33.520 32.500 0.081 0.000 1.474 468 K HN 1.371 nan 8.250 nan 0.000 0.474 469 G N 1.978 110.824 108.800 0.077 0.000 2.610 469 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.304 469 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.304 469 G C -0.280 174.212 174.900 -0.679 0.000 1.309 469 G CA -0.731 44.308 45.100 -0.100 0.000 0.906 469 G HN 0.590 nan 8.290 nan 0.000 0.521 470 I N -1.651 118.437 120.570 -0.803 0.000 2.575 470 I HA 0.595 4.762 4.170 -0.004 0.000 0.285 470 I C -0.105 175.609 176.117 -0.671 0.000 1.085 470 I CA -0.302 60.351 61.300 -1.077 0.000 1.403 470 I CB 1.335 38.940 38.000 -0.658 0.000 1.409 470 I HN 0.477 nan 8.210 nan 0.000 0.557 471 D N 7.990 127.984 120.400 -0.677 0.000 2.365 471 D HA 0.279 4.916 4.640 -0.004 0.000 0.237 471 D C -1.396 174.563 176.300 -0.569 0.000 1.190 471 D CA -2.482 51.217 54.000 -0.503 0.000 0.867 471 D CB 1.190 41.745 40.800 -0.407 0.000 1.050 471 D HN 0.353 nan 8.370 nan 0.000 0.491 472 P HA -0.268 nan 4.420 nan 0.000 0.217 472 P C 0.966 177.558 177.300 -1.180 0.000 1.148 472 P CA 1.255 63.868 63.100 -0.812 0.000 0.834 472 P CB 0.194 31.416 31.700 -0.797 0.000 0.783 473 A N -0.358 121.617 122.820 -1.409 0.000 1.873 473 A HA -0.167 4.150 4.320 -0.004 0.000 0.215 473 A C 2.594 179.857 177.584 -0.534 0.000 1.186 473 A CA 1.818 53.227 52.037 -1.046 0.000 0.616 473 A CB -1.644 16.820 19.000 -0.894 0.000 0.823 473 A HN 0.252 nan 8.150 nan 0.000 0.442 474 C N -1.205 117.833 119.300 -0.436 0.000 2.429 474 C HA -0.089 4.368 4.460 -0.004 0.000 0.277 474 C C 2.833 177.672 174.990 -0.252 0.000 1.262 474 C CA 1.378 60.231 59.018 -0.276 0.000 1.733 474 C CB -1.119 26.483 27.740 -0.230 0.000 2.010 474 C HN 0.753 nan 8.230 nan 0.000 0.483 475 Q N 1.581 121.193 119.800 -0.313 0.000 2.124 475 Q HA -0.079 4.259 4.340 -0.004 0.000 0.202 475 Q C 2.166 178.061 176.000 -0.175 0.000 0.977 475 Q CA 2.275 57.938 55.803 -0.233 0.000 0.850 475 Q CB -0.469 28.118 28.738 -0.251 0.000 0.901 475 Q HN 0.612 nan 8.270 nan 0.000 0.429 476 A N -0.017 122.676 122.820 -0.212 0.000 1.930 476 A HA 0.028 4.346 4.320 -0.004 0.000 0.217 476 A C 2.241 179.799 177.584 -0.044 0.000 1.175 476 A CA 1.643 53.625 52.037 -0.092 0.000 0.627 476 A CB -0.977 17.994 19.000 -0.049 0.000 0.815 476 A HN 0.499 nan 8.150 nan 0.000 0.443 477 A N -0.168 122.599 122.820 -0.088 0.000 1.930 477 A HA 0.242 4.559 4.320 -0.004 0.000 0.217 477 A C 2.460 180.027 177.584 -0.027 0.000 1.175 477 A CA 1.763 53.777 52.037 -0.039 0.000 0.627 477 A CB -0.875 18.080 19.000 -0.075 0.000 0.815 477 A HN 0.965 nan 8.150 nan 0.000 0.443 478 A N 0.246 123.018 122.820 -0.079 0.000 1.902 478 A HA -0.174 4.143 4.320 -0.004 0.000 0.217 478 A C 1.762 179.300 177.584 -0.076 0.000 1.181 478 A CA 1.814 53.792 52.037 -0.098 0.000 0.623 478 A CB -0.497 18.427 19.000 -0.125 0.000 0.818 478 A HN 0.480 nan 8.150 nan 0.000 0.443 479 D N -1.597 118.776 120.400 -0.045 0.000 2.097 479 D HA -0.150 4.487 4.640 -0.004 0.000 0.197 479 D C 1.736 178.039 176.300 0.004 0.000 0.984 479 D CA 1.575 55.560 54.000 -0.025 0.000 0.826 479 D CB -0.549 40.248 40.800 -0.004 0.000 0.973 479 D HN 0.623 nan 8.370 nan 0.000 0.460 480 Y N 1.396 121.653 120.300 -0.072 0.000 2.224 480 Y HA -0.150 4.397 4.550 -0.004 0.000 0.289 480 Y C 2.253 178.106 175.900 -0.079 0.000 1.146 480 Y CA 1.103 59.166 58.100 -0.062 0.000 1.182 480 Y CB -0.222 38.208 38.460 -0.050 0.000 0.983 480 Y HN -0.108 nan 8.280 nan 0.000 0.524 481 L N -0.455 120.747 121.223 -0.036 0.000 2.056 481 L HA -0.224 4.113 4.340 -0.004 0.000 0.207 481 L C 2.714 179.462 176.870 -0.204 0.000 1.078 481 L CA 1.604 56.361 54.840 -0.138 0.000 0.749 481 L CB -0.628 41.357 42.059 -0.123 0.000 0.901 481 L HN 0.345 nan 8.230 nan 0.000 0.433 482 S N -1.046 114.552 115.700 -0.169 0.000 2.383 482 S HA -0.162 4.305 4.470 -0.004 0.000 0.227 482 S C 2.016 176.518 174.600 -0.164 0.000 1.026 482 S CA 0.809 58.912 58.200 -0.161 0.000 0.981 482 S CB -0.290 62.834 63.200 -0.126 0.000 0.818 482 S HN 0.211 nan 8.310 nan 0.000 0.472 483 M N 0.807 120.299 119.600 -0.180 0.000 2.117 483 M HA 0.073 4.550 4.480 -0.004 0.000 0.262 483 M C 2.178 178.340 176.300 -0.231 0.000 1.065 483 M CA 1.003 56.194 55.300 -0.182 0.000 1.114 483 M CB -1.431 31.056 32.600 -0.188 0.000 1.361 483 M HN 0.332 nan 8.290 nan 0.000 0.408 484 L N 0.464 121.482 121.223 -0.341 0.000 2.046 484 L HA -0.101 4.236 4.340 -0.004 0.000 0.208 484 L C 2.669 179.420 176.870 -0.198 0.000 1.077 484 L CA 2.042 56.688 54.840 -0.323 0.000 0.747 484 L CB -1.141 40.670 42.059 -0.412 0.000 0.896 484 L HN 0.277 nan 8.230 nan 0.000 0.432 485 A N -0.746 121.964 122.820 -0.184 0.000 1.865 485 A HA -0.219 4.098 4.320 -0.004 0.000 0.217 485 A C 2.276 179.794 177.584 -0.110 0.000 1.191 485 A CA 2.033 53.984 52.037 -0.143 0.000 0.623 485 A CB -0.938 17.968 19.000 -0.158 0.000 0.826 485 A HN 0.428 nan 8.150 nan 0.000 0.444 486 L N -0.799 120.359 121.223 -0.108 0.000 2.079 486 L HA -0.274 4.063 4.340 -0.004 0.000 0.210 486 L C 2.889 179.715 176.870 -0.072 0.000 1.081 486 L CA 1.615 56.408 54.840 -0.080 0.000 0.752 486 L CB -0.577 41.437 42.059 -0.075 0.000 0.896 486 L HN 0.512 nan 8.230 nan 0.000 0.433 487 Q N -0.070 119.675 119.800 -0.091 0.000 2.119 487 Q HA -0.151 4.186 4.340 -0.004 0.000 0.201 487 Q C 1.778 177.740 176.000 -0.063 0.000 0.972 487 Q CA 0.981 56.738 55.803 -0.077 0.000 0.847 487 Q CB 0.004 28.684 28.738 -0.096 0.000 0.903 487 Q HN 0.442 nan 8.270 nan 0.000 0.433 488 K N -0.291 120.067 120.400 -0.069 0.000 2.525 488 K HA 0.038 4.355 4.320 -0.004 0.000 0.192 488 K C 0.589 177.165 176.600 -0.039 0.000 1.029 488 K CA 0.708 56.965 56.287 -0.052 0.000 1.029 488 K CB 0.449 32.916 32.500 -0.054 0.000 0.814 488 K HN 0.358 nan 8.250 nan 0.000 0.503 489 G N 1.975 110.751 108.800 -0.040 0.000 2.207 489 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.216 489 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.216 489 G C -0.205 174.680 174.900 -0.025 0.000 1.053 489 G CA 0.155 45.237 45.100 -0.029 0.000 0.764 489 G HN 0.241 nan 8.290 nan 0.000 0.495 490 S N -0.231 115.448 115.700 -0.034 0.000 2.475 490 S HA 0.584 5.052 4.470 -0.004 0.000 0.281 490 S C 1.203 175.790 174.600 -0.022 0.000 1.198 490 S CA -0.475 57.708 58.200 -0.029 0.000 1.063 490 S CB 0.555 63.727 63.200 -0.047 0.000 0.972 490 S HN 0.255 nan 8.310 nan 0.000 0.486 491 K N 2.985 123.380 120.400 -0.008 0.000 2.397 491 K HA 0.258 4.575 4.320 -0.004 0.000 0.202 491 K C -0.199 176.405 176.600 0.007 0.000 1.022 491 K CA -0.164 56.123 56.287 -0.001 0.000 1.141 491 K CB -0.205 32.299 32.500 0.006 0.000 0.857 491 K HN 0.537 nan 8.250 nan 0.000 0.514 492 D N 0.886 121.288 120.400 0.003 0.000 2.384 492 D HA 0.173 4.810 4.640 -0.004 0.000 0.250 492 D C -0.547 175.758 176.300 0.009 0.000 1.029 492 D CA -0.686 53.323 54.000 0.015 0.000 0.990 492 D CB 0.845 41.657 40.800 0.020 0.000 1.175 492 D HN -0.044 nan 8.370 nan 0.000 0.532 493 N N 0.271 118.986 118.700 0.026 0.000 2.412 493 N HA 0.167 4.905 4.740 -0.004 0.000 0.254 493 N C -0.450 175.060 175.510 -0.001 0.000 1.232 493 N CA 0.254 53.319 53.050 0.025 0.000 0.880 493 N CB 0.820 39.340 38.487 0.054 0.000 1.076 493 N HN 0.300 nan 8.380 nan 0.000 0.458 494 I N 1.344 121.901 120.570 -0.022 0.000 2.447 494 I HA 0.194 4.361 4.170 -0.004 0.000 0.287 494 I C -0.611 175.465 176.117 -0.069 0.000 1.023 494 I CA -0.388 60.871 61.300 -0.069 0.000 1.083 494 I CB 1.666 39.606 38.000 -0.099 0.000 1.245 494 I HN 0.385 nan 8.210 nan 0.000 0.434 495 S N 7.075 122.723 115.700 -0.086 0.000 2.561 495 S HA 0.673 5.140 4.470 -0.004 0.000 0.303 495 S C -0.660 173.840 174.600 -0.166 0.000 1.110 495 S CA -0.527 57.617 58.200 -0.093 0.000 1.034 495 S CB 1.530 64.731 63.200 0.001 0.000 1.010 495 S HN 0.278 nan 8.310 nan 0.000 0.482 496 I N 3.594 124.038 120.570 -0.209 0.000 2.512 496 I HA 0.468 4.635 4.170 -0.004 0.000 0.287 496 I C -1.170 174.818 176.117 -0.215 0.000 1.069 496 I CA -0.706 60.461 61.300 -0.222 0.000 1.056 496 I CB 1.373 39.235 38.000 -0.231 0.000 1.229 496 I HN 0.421 nan 8.210 nan 0.000 0.429 497 I N 6.561 127.025 120.570 -0.177 0.000 2.362 497 I HA 0.404 4.571 4.170 -0.004 0.000 0.289 497 I C 0.029 176.058 176.117 -0.147 0.000 0.994 497 I CA -0.658 60.550 61.300 -0.153 0.000 1.158 497 I CB 1.886 39.803 38.000 -0.139 0.000 1.315 497 I HN 0.159 nan 8.210 nan 0.000 0.451 498 V N 7.621 127.464 119.914 -0.119 0.000 2.398 498 V HA 0.513 4.630 4.120 -0.004 0.000 0.286 498 V C -0.029 175.989 176.094 -0.127 0.000 1.026 498 V CA -0.532 61.694 62.300 -0.122 0.000 0.868 498 V CB 1.494 33.251 31.823 -0.110 0.000 0.982 498 V HN 0.427 nan 8.190 nan 0.000 0.443 499 I N 3.574 124.039 120.570 -0.175 0.000 2.418 499 I HA 0.376 4.543 4.170 -0.004 0.000 0.287 499 I C -0.614 175.438 176.117 -0.107 0.000 1.008 499 I CA -0.512 60.671 61.300 -0.195 0.000 1.104 499 I CB 1.907 39.654 38.000 -0.423 0.000 1.264 499 I HN 0.474 nan 8.210 nan 0.000 0.438 500 D N 6.542 126.905 120.400 -0.062 0.000 2.316 500 D HA 0.237 4.875 4.640 -0.004 0.000 0.245 500 D C 0.525 176.818 176.300 -0.011 0.000 1.171 500 D CA 0.076 54.061 54.000 -0.024 0.000 0.856 500 D CB 1.385 42.177 40.800 -0.014 0.000 1.090 500 D HN 0.472 nan 8.370 nan 0.000 0.476 501 L N 2.616 123.835 121.223 -0.007 0.000 2.416 501 L HA 0.095 4.433 4.340 -0.004 0.000 0.216 501 L C 1.161 178.034 176.870 0.005 0.000 1.098 501 L CA 0.102 54.938 54.840 -0.006 0.000 0.840 501 L CB -0.126 41.922 42.059 -0.019 0.000 0.981 501 L HN 0.157 nan 8.230 nan 0.000 0.462 502 K N 0.648 121.055 120.400 0.011 0.000 2.448 502 K HA 0.111 4.428 4.320 -0.004 0.000 0.278 502 K C 0.884 177.495 176.600 0.019 0.000 1.009 502 K CA 0.587 56.881 56.287 0.012 0.000 0.995 502 K CB 1.269 33.782 32.500 0.021 0.000 0.917 502 K HN 0.069 nan 8.250 nan 0.000 0.481 503 A N 3.728 126.556 122.820 0.012 0.000 1.840 503 A HA -0.095 4.222 4.320 -0.004 0.000 0.214 503 A C 0.125 177.714 177.584 0.008 0.000 1.198 503 A CA 1.534 53.581 52.037 0.016 0.000 0.608 503 A CB -0.417 18.591 19.000 0.014 0.000 0.839 503 A HN 0.774 nan 8.150 nan 0.000 0.443 504 Q N -2.117 117.679 119.800 -0.007 0.000 2.451 504 Q HA 0.727 5.065 4.340 -0.004 0.000 0.281 504 Q C -1.214 174.758 176.000 -0.046 0.000 1.099 504 Q CA -0.795 54.987 55.803 -0.034 0.000 0.806 504 Q CB 1.571 30.289 28.738 -0.033 0.000 1.419 504 Q HN 0.295 nan 8.270 nan 0.000 0.427 505 R N 1.485 121.922 120.500 -0.106 0.000 2.625 505 R HA 0.442 4.779 4.340 -0.004 0.000 0.286 505 R C -0.798 175.434 176.300 -0.114 0.000 1.406 505 R CA -0.937 55.112 56.100 -0.084 0.000 1.052 505 R CB 1.020 31.309 30.300 -0.019 0.000 1.203 505 R HN 0.423 nan 8.270 nan 0.000 0.502 506 K N 0.000 120.364 120.400 -0.060 0.000 2.780 506 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 506 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 506 K CB 0.000 32.479 32.500 -0.036 0.000 1.064 506 K HN 0.000 nan 8.250 nan 0.000 0.543