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 2hzn_1_A DATA FIRST_RESID 225 DATA SEQUENCE MDPSSPNYDK WEMERTDITM KHKLGGXXXG EVYEGVWKKY SLTVAVKTLX DATA SEQUENCE XDTMEVEEFL KEAAVMKEIK HPNLVQLLGV CTREPPFYII TEFMTYGNLL DATA SEQUENCE DYLRECNRQE VSAVVLLYMA TQISSAMEYL EKKNFIHRDL AARNCLVGEN DATA SEQUENCE HLVKVADFGL SRLMTGDTYT AHAGAKFPIK WTAPESLAYN KFSIKSDVWA DATA SEQUENCE FGVLLWEIAT YGMSPYPGID LSQVYELLEK DYRMERPEGC PEKVYELMRA DATA SEQUENCE CWQWNPSDRP SFAEIHQAFE TMFQESSI 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 225 M HA 0.000 nan 4.480 nan 0.000 0.227 225 M C 0.000 176.453 176.300 0.255 0.000 1.140 225 M CA 0.000 55.378 55.300 0.130 0.000 0.988 225 M CB 0.000 32.647 32.600 0.077 0.000 1.302 226 D N 1.524 122.101 120.400 0.295 0.000 2.381 226 D HA 0.453 5.092 4.640 -0.001 0.000 0.235 226 D C -2.250 174.113 176.300 0.105 0.000 1.068 226 D CA -1.526 52.583 54.000 0.182 0.000 0.832 226 D CB 2.321 43.182 40.800 0.102 0.000 1.101 226 D HN 0.140 nan 8.370 nan 0.000 0.515 227 P HA -0.200 nan 4.420 nan 0.000 0.216 227 P C 1.426 178.518 177.300 -0.347 0.000 1.157 227 P CA 1.585 64.268 63.100 -0.695 0.000 0.880 227 P CB 0.173 31.594 31.700 -0.465 0.000 0.791 228 S N -1.620 113.988 115.700 -0.153 0.000 2.406 228 S HA -0.038 4.431 4.470 -0.001 0.000 0.228 228 S C 1.317 175.907 174.600 -0.017 0.000 1.020 228 S CA 0.344 58.498 58.200 -0.076 0.000 0.965 228 S CB -1.312 61.859 63.200 -0.049 0.000 0.798 228 S HN 0.150 nan 8.310 nan 0.000 0.488 229 S N 2.989 118.702 115.700 0.021 0.000 2.542 229 S HA 0.076 4.546 4.470 -0.001 0.000 0.287 229 S C -1.305 173.342 174.600 0.078 0.000 1.315 229 S CA -0.709 57.529 58.200 0.062 0.000 1.037 229 S CB 0.432 63.690 63.200 0.097 0.000 0.822 229 S HN 0.236 nan 8.310 nan 0.000 0.513 230 P HA 0.019 nan 4.420 nan 0.000 0.222 230 P C 0.378 177.721 177.300 0.072 0.000 1.153 230 P CA 0.976 64.110 63.100 0.056 0.000 0.798 230 P CB -0.189 31.533 31.700 0.037 0.000 0.796 231 N N -1.630 117.118 118.700 0.080 0.000 2.279 231 N HA 0.014 4.754 4.740 -0.001 0.000 0.226 231 N C -0.205 175.357 175.510 0.087 0.000 1.126 231 N CA -0.573 52.518 53.050 0.068 0.000 0.846 231 N CB -0.127 38.383 38.487 0.037 0.000 1.050 231 N HN -0.084 nan 8.380 nan 0.000 0.502 232 Y N 1.702 122.009 120.300 0.012 0.000 2.810 232 Y HA -0.090 4.459 4.550 -0.001 0.000 0.332 232 Y C -0.241 175.671 175.900 0.020 0.000 1.243 232 Y CA 0.614 58.721 58.100 0.012 0.000 1.537 232 Y CB 0.284 38.746 38.460 0.003 0.000 1.265 232 Y HN 0.126 nan 8.280 nan 0.000 0.572 233 D N 5.578 125.569 120.400 -0.682 0.000 2.620 233 D HA 0.127 4.767 4.640 -0.001 0.000 0.252 233 D C 0.227 176.063 176.300 -0.773 0.000 1.207 233 D CA -0.581 53.144 54.000 -0.458 0.000 0.884 233 D CB 1.415 42.108 40.800 -0.178 0.000 1.262 233 D HN 0.744 nan 8.370 nan 0.000 0.552 234 K N 2.241 122.321 120.400 -0.532 0.000 2.097 234 K HA -0.111 4.209 4.320 -0.001 0.000 0.206 234 K C 1.400 177.811 176.600 -0.316 0.000 1.049 234 K CA 1.065 57.091 56.287 -0.436 0.000 0.933 234 K CB -0.204 32.083 32.500 -0.355 0.000 0.717 234 K HN 0.377 nan 8.250 nan 0.000 0.442 235 W N 2.501 123.726 121.300 -0.126 0.000 2.519 235 W HA 0.040 4.700 4.660 -0.000 0.000 0.266 235 W C 0.210 176.684 176.519 -0.075 0.000 1.253 235 W CA -0.246 57.061 57.345 -0.065 0.000 1.274 235 W CB 0.075 29.503 29.460 -0.053 0.000 1.114 235 W HN -0.028 nan 8.180 nan 0.000 0.596 236 E N 1.817 122.053 120.200 0.059 0.000 2.299 236 E HA 0.127 4.477 4.350 -0.001 0.000 0.272 236 E C 0.118 176.725 176.600 0.012 0.000 1.043 236 E CA 0.316 56.724 56.400 0.013 0.000 0.895 236 E CB 0.337 30.007 29.700 -0.050 0.000 1.011 236 E HN 0.247 nan 8.360 nan 0.000 0.432 237 M N -0.747 118.869 119.600 0.027 0.000 2.690 237 M HA 0.389 4.868 4.480 -0.001 0.000 0.302 237 M C -0.157 176.146 176.300 0.005 0.000 1.234 237 M CA -1.035 54.285 55.300 0.034 0.000 0.853 237 M CB 1.803 34.421 32.600 0.031 0.000 1.748 237 M HN 0.002 nan 8.290 nan 0.000 0.469 238 E N 1.286 121.503 120.200 0.028 0.000 2.406 238 E HA 0.028 4.377 4.350 -0.001 0.000 0.258 238 E C 0.902 177.489 176.600 -0.021 0.000 1.043 238 E CA 0.283 56.692 56.400 0.015 0.000 0.929 238 E CB 0.459 30.192 29.700 0.054 0.000 0.969 238 E HN 0.772 nan 8.360 nan 0.000 0.462 239 R N 2.965 123.440 120.500 -0.041 0.000 2.193 239 R HA -0.117 4.223 4.340 -0.001 0.000 0.229 239 R C 1.739 178.032 176.300 -0.012 0.000 1.110 239 R CA 2.006 58.075 56.100 -0.052 0.000 0.988 239 R CB -0.199 29.994 30.300 -0.177 0.000 0.871 239 R HN 0.525 nan 8.270 nan 0.000 0.458 240 T N 0.890 115.439 114.554 -0.007 0.000 3.023 240 T HA -0.030 4.319 4.350 -0.001 0.000 0.266 240 T C 0.549 175.269 174.700 0.032 0.000 1.093 240 T CA 1.020 63.127 62.100 0.011 0.000 1.129 240 T CB -0.072 68.804 68.868 0.012 0.000 0.899 240 T HN 0.301 nan 8.240 nan 0.000 0.491 241 D N 0.689 121.112 120.400 0.038 0.000 2.378 241 D HA 0.096 4.735 4.640 -0.001 0.000 0.222 241 D C 0.199 176.532 176.300 0.056 0.000 0.980 241 D CA 0.528 54.587 54.000 0.099 0.000 0.907 241 D CB 0.034 40.943 40.800 0.182 0.000 0.899 241 D HN 0.388 nan 8.370 nan 0.000 0.527 242 I N 0.407 120.963 120.570 -0.024 0.000 2.382 242 I HA 0.068 4.238 4.170 -0.001 0.000 0.285 242 I C -0.038 176.076 176.117 -0.005 0.000 1.007 242 I CA -0.256 61.016 61.300 -0.046 0.000 1.142 242 I CB 1.881 39.805 38.000 -0.126 0.000 1.289 242 I HN -0.382 nan 8.210 nan 0.000 0.453 243 T N 7.614 122.170 114.554 0.002 0.000 3.474 243 T HA 0.204 4.553 4.350 -0.001 0.000 0.270 243 T C 0.728 175.391 174.700 -0.060 0.000 1.079 243 T CA -0.396 61.694 62.100 -0.016 0.000 1.110 243 T CB -0.452 68.414 68.868 -0.004 0.000 1.087 243 T HN 0.291 nan 8.240 nan 0.000 0.784 244 M N 2.797 122.352 119.600 -0.075 0.000 2.233 244 M HA 0.099 4.579 4.480 -0.001 0.000 0.307 244 M C 0.918 177.126 176.300 -0.152 0.000 1.026 244 M CA 1.190 56.406 55.300 -0.140 0.000 1.109 244 M CB 0.070 32.566 32.600 -0.175 0.000 1.463 244 M HN 0.512 nan 8.290 nan 0.000 0.436 245 K N 0.230 120.510 120.400 -0.200 0.000 2.071 245 K HA 0.339 4.658 4.320 -0.001 0.000 0.308 245 K C -0.575 175.952 176.600 -0.123 0.000 0.953 245 K CA -0.670 55.472 56.287 -0.240 0.000 0.746 245 K CB 0.431 32.615 32.500 -0.527 0.000 3.469 245 K HN 0.755 nan 8.250 nan 0.000 1.213 246 H N 0.524 119.677 119.070 0.137 0.000 2.649 246 H HA 0.461 5.016 4.556 -0.001 0.000 0.337 246 H C -0.876 174.645 175.328 0.323 0.000 1.282 246 H CA -0.946 55.232 56.048 0.216 0.000 1.333 246 H CB 0.442 30.266 29.762 0.104 0.000 1.787 246 H HN 0.063 nan 8.280 nan 0.000 0.632 247 K N 0.351 121.030 120.400 0.465 0.000 2.237 247 K HA 0.241 4.561 4.320 -0.001 0.000 0.270 247 K C -0.469 176.240 176.600 0.182 0.000 1.015 247 K CA -0.367 55.950 56.287 0.049 0.000 0.949 247 K CB 0.636 33.025 32.500 -0.185 0.000 0.976 247 K HN 0.435 nan 8.250 nan 0.000 0.472 248 L N 2.957 124.235 121.223 0.092 0.000 2.353 248 L HA 0.179 4.519 4.340 -0.001 0.000 0.269 248 L C 0.673 177.570 176.870 0.044 0.000 1.085 248 L CA -0.551 54.375 54.840 0.144 0.000 0.938 248 L CB 0.631 42.837 42.059 0.245 0.000 1.312 248 L HN 0.815 nan 8.230 nan 0.000 0.429 249 G N 2.508 111.312 108.800 0.007 0.000 2.930 249 G HA2 0.027 3.986 3.960 -0.001 0.000 0.322 249 G HA3 0.027 3.986 3.960 -0.001 0.000 0.322 249 G C 0.572 175.449 174.900 -0.038 0.000 0.250 249 G CA 0.466 45.550 45.100 -0.027 0.000 1.215 249 G HN 0.678 nan 8.290 nan 0.000 0.231 255 E N -0.548 119.703 120.200 0.084 0.000 2.347 255 E HA 0.511 4.861 4.350 -0.001 0.000 0.285 255 E C -1.489 175.100 176.600 -0.018 0.000 0.925 255 E CA -0.415 55.973 56.400 -0.021 0.000 0.779 255 E CB 2.254 31.909 29.700 -0.076 0.000 1.233 255 E HN 0.429 nan 8.360 nan 0.000 0.414 256 V N 3.785 123.640 119.914 -0.098 0.000 2.384 256 V HA 0.422 4.542 4.120 -0.001 0.000 0.287 256 V C -0.763 175.234 176.094 -0.162 0.000 1.020 256 V CA -0.620 61.669 62.300 -0.019 0.000 0.850 256 V CB 0.463 32.343 31.823 0.095 0.000 0.987 256 V HN 0.517 nan 8.190 nan 0.000 0.436 257 Y N 1.677 121.989 120.300 0.019 0.000 2.565 257 Y HA 0.527 5.076 4.550 -0.001 0.000 0.325 257 Y C 0.570 176.463 175.900 -0.012 0.000 1.221 257 Y CA -0.925 57.178 58.100 0.004 0.000 1.316 257 Y CB 0.848 39.261 38.460 -0.077 0.000 1.404 257 Y HN 0.589 nan 8.280 nan 0.000 0.527 258 E N 0.148 120.382 120.200 0.057 0.000 2.214 258 E HA 0.623 4.973 4.350 -0.001 0.000 0.274 258 E C -0.865 175.633 176.600 -0.169 0.000 0.977 258 E CA -0.617 55.732 56.400 -0.086 0.000 0.827 258 E CB 1.460 31.038 29.700 -0.204 0.000 1.130 258 E HN 0.841 nan 8.360 nan 0.000 0.394 259 G N 1.198 109.913 108.800 -0.141 0.000 2.694 259 G HA2 0.522 4.482 3.960 -0.001 0.000 0.290 259 G HA3 0.522 4.482 3.960 -0.001 0.000 0.290 259 G C -1.284 173.569 174.900 -0.077 0.000 1.386 259 G CA -0.576 44.450 45.100 -0.122 0.000 0.872 259 G HN 0.406 nan 8.290 nan 0.000 0.475 260 V N -0.322 119.572 119.914 -0.033 0.000 2.715 260 V HA 0.578 4.698 4.120 -0.001 0.000 0.310 260 V C -1.048 175.131 176.094 0.142 0.000 1.054 260 V CA -0.941 61.386 62.300 0.044 0.000 0.928 260 V CB 2.304 34.142 31.823 0.027 0.000 1.007 260 V HN 0.700 nan 8.190 nan 0.000 0.437 261 W N 3.939 125.236 121.300 -0.004 0.000 2.309 261 W HA 0.470 5.130 4.660 -0.000 0.000 0.332 261 W C 0.934 177.459 176.519 0.010 0.000 0.962 261 W CA -1.847 55.506 57.345 0.015 0.000 1.497 261 W CB 0.860 30.337 29.460 0.028 0.000 1.308 261 W HN 0.763 nan 8.180 nan 0.000 0.384 262 K N 1.949 122.544 120.400 0.325 0.000 2.052 262 K HA -0.338 3.981 4.320 -0.001 0.000 0.215 262 K C 2.220 178.885 176.600 0.107 0.000 1.053 262 K CA 2.425 58.815 56.287 0.171 0.000 0.934 262 K CB -0.341 32.242 32.500 0.137 0.000 0.717 262 K HN 0.130 nan 8.250 nan 0.000 0.450 263 K N 0.278 120.755 120.400 0.127 0.000 2.144 263 K HA -0.214 4.105 4.320 -0.001 0.000 0.209 263 K C 1.604 178.114 176.600 -0.150 0.000 1.047 263 K CA 2.013 58.274 56.287 -0.043 0.000 0.927 263 K CB -0.564 31.864 32.500 -0.120 0.000 0.716 263 K HN 0.502 nan 8.250 nan 0.000 0.454 264 Y N -1.824 118.353 120.300 -0.204 0.000 2.588 264 Y HA 0.358 4.908 4.550 -0.001 0.000 0.247 264 Y C 1.199 177.060 175.900 -0.065 0.000 1.157 264 Y CA -0.610 57.382 58.100 -0.180 0.000 1.215 264 Y CB -0.592 37.678 38.460 -0.317 0.000 1.245 264 Y HN 0.372 nan 8.280 nan 0.000 0.534 265 S N 0.180 115.876 115.700 -0.006 0.000 3.533 265 S HA -0.219 4.251 4.470 -0.001 0.000 0.347 265 S C -0.329 174.291 174.600 0.032 0.000 1.101 265 S CA 0.869 59.081 58.200 0.021 0.000 1.009 265 S CB -1.586 61.616 63.200 0.004 0.000 0.916 265 S HN 0.546 nan 8.310 nan 0.000 0.496 266 L N 1.368 122.631 121.223 0.066 0.000 2.287 266 L HA 0.611 4.951 4.340 -0.001 0.000 0.287 266 L C 0.307 177.246 176.870 0.114 0.000 1.022 266 L CA 0.101 54.993 54.840 0.087 0.000 0.814 266 L CB 1.562 43.676 42.059 0.092 0.000 1.217 266 L HN 0.087 nan 8.230 nan 0.000 0.420 267 T N 4.857 119.442 114.554 0.053 0.000 2.901 267 T HA 0.512 4.861 4.350 -0.001 0.000 0.301 267 T C -0.230 174.508 174.700 0.065 0.000 1.012 267 T CA 0.397 62.483 62.100 -0.024 0.000 1.135 267 T CB 0.503 69.263 68.868 -0.179 0.000 0.936 267 T HN 0.671 nan 8.240 nan 0.000 0.539 268 V N 0.572 120.515 119.914 0.049 0.000 3.182 268 V HA 0.992 5.111 4.120 -0.001 0.000 0.308 268 V C -0.810 175.392 176.094 0.180 0.000 1.240 268 V CA -1.466 60.936 62.300 0.170 0.000 1.063 268 V CB 1.706 33.630 31.823 0.169 0.000 1.076 268 V HN 0.933 nan 8.190 nan 0.000 0.446 269 A N 1.247 124.201 122.820 0.223 0.000 2.276 269 A HA 0.831 5.151 4.320 -0.001 0.000 0.316 269 A C -0.566 177.047 177.584 0.047 0.000 1.229 269 A CA -0.562 51.591 52.037 0.193 0.000 0.851 269 A CB 0.951 20.051 19.000 0.167 0.000 1.165 269 A HN 1.533 nan 8.150 nan 0.000 0.513 270 V N 2.894 122.818 119.914 0.017 0.000 2.407 270 V HA 0.398 4.518 4.120 -0.001 0.000 0.291 270 V C 0.002 176.093 176.094 -0.006 0.000 1.018 270 V CA -0.704 61.547 62.300 -0.082 0.000 0.842 270 V CB 1.284 32.951 31.823 -0.260 0.000 0.996 270 V HN 0.937 nan 8.190 nan 0.000 0.426 271 K N 3.158 123.573 120.400 0.026 0.000 2.183 271 K HA 0.721 5.040 4.320 -0.001 0.000 0.274 271 K C -0.292 176.473 176.600 0.275 0.000 1.009 271 K CA -0.049 56.319 56.287 0.135 0.000 0.888 271 K CB 1.345 33.901 32.500 0.094 0.000 1.078 271 K HN 0.819 nan 8.250 nan 0.000 0.459 272 T N 2.811 117.534 114.554 0.281 0.000 2.888 272 T HA 0.384 4.734 4.350 -0.001 0.000 0.288 272 T C -1.064 173.687 174.700 0.086 0.000 1.063 272 T CA -0.745 61.496 62.100 0.235 0.000 1.010 272 T CB 1.051 70.047 68.868 0.213 0.000 1.214 272 T HN 0.468 nan 8.240 nan 0.000 0.533 277 T N 0.350 114.869 114.554 -0.058 0.000 2.896 277 T HA 0.344 4.694 4.350 -0.001 0.000 0.297 277 T C 1.245 175.937 174.700 -0.014 0.000 1.108 277 T CA -0.751 61.329 62.100 -0.034 0.000 1.004 277 T CB 1.812 70.658 68.868 -0.037 0.000 1.159 277 T HN 0.004 nan 8.240 nan 0.000 0.499 278 M N 1.239 120.837 119.600 -0.004 0.000 2.581 278 M HA 0.197 4.676 4.480 -0.001 0.000 0.224 278 M C -0.199 176.113 176.300 0.020 0.000 1.171 278 M CA 0.684 55.986 55.300 0.005 0.000 0.993 278 M CB -1.061 31.538 32.600 -0.002 0.000 1.685 278 M HN 0.614 nan 8.290 nan 0.000 0.479 279 E N -0.629 119.596 120.200 0.040 0.000 3.729 279 E HA 0.154 4.504 4.350 -0.001 0.000 0.195 279 E C 1.146 177.817 176.600 0.118 0.000 1.005 279 E CA -0.080 56.361 56.400 0.068 0.000 1.356 279 E CB 0.311 30.055 29.700 0.073 0.000 1.138 279 E HN -0.011 nan 8.360 nan 0.000 0.450 280 V N 0.776 120.757 119.914 0.111 0.000 2.343 280 V HA -0.276 3.844 4.120 -0.001 0.000 0.247 280 V C 2.630 178.816 176.094 0.153 0.000 1.051 280 V CA 2.561 64.965 62.300 0.174 0.000 1.036 280 V CB -0.689 31.253 31.823 0.199 0.000 0.654 280 V HN 0.638 nan 8.190 nan 0.000 0.451 281 E N 0.020 120.276 120.200 0.093 0.000 2.219 281 E HA -0.337 4.012 4.350 -0.001 0.000 0.198 281 E C 1.968 178.600 176.600 0.054 0.000 0.998 281 E CA 1.743 58.178 56.400 0.057 0.000 0.818 281 E CB -0.471 29.249 29.700 0.034 0.000 0.741 281 E HN 0.741 nan 8.360 nan 0.000 0.477 282 E N -1.429 118.818 120.200 0.078 0.000 2.086 282 E HA 0.107 4.457 4.350 -0.001 0.000 0.190 282 E C 1.645 178.292 176.600 0.079 0.000 0.975 282 E CA 0.541 56.976 56.400 0.058 0.000 0.813 282 E CB -0.378 29.353 29.700 0.051 0.000 0.768 282 E HN 0.538 nan 8.360 nan 0.000 0.457 283 F N 0.855 120.810 119.950 0.008 0.000 2.026 283 F HA -0.167 4.359 4.527 -0.001 0.000 0.296 283 F C 1.812 177.590 175.800 -0.036 0.000 1.133 283 F CA 1.746 59.752 58.000 0.010 0.000 1.188 283 F CB -0.341 38.705 39.000 0.077 0.000 0.968 283 F HN 0.015 nan 8.300 nan 0.000 0.476 284 L N 0.203 121.525 121.223 0.166 0.000 2.263 284 L HA -0.269 4.071 4.340 -0.001 0.000 0.216 284 L C 2.378 179.205 176.870 -0.072 0.000 1.111 284 L CA 1.662 56.498 54.840 -0.005 0.000 0.773 284 L CB -0.811 41.218 42.059 -0.050 0.000 0.906 284 L HN 0.188 nan 8.230 nan 0.000 0.439 285 K N 0.392 120.760 120.400 -0.053 0.000 2.062 285 K HA -0.206 4.113 4.320 -0.001 0.000 0.205 285 K C 2.115 178.653 176.600 -0.104 0.000 1.051 285 K CA 1.263 57.512 56.287 -0.062 0.000 0.941 285 K CB 0.010 32.486 32.500 -0.040 0.000 0.719 285 K HN 0.268 nan 8.250 nan 0.000 0.440 286 E N 0.041 120.142 120.200 -0.164 0.000 2.058 286 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 286 E C 1.820 178.261 176.600 -0.264 0.000 0.997 286 E CA 1.130 57.395 56.400 -0.224 0.000 0.801 286 E CB -0.151 29.340 29.700 -0.348 0.000 0.746 286 E HN 0.426 nan 8.360 nan 0.000 0.450 287 A N 1.589 124.222 122.820 -0.311 0.000 1.852 287 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 287 A C 2.482 179.922 177.584 -0.240 0.000 1.215 287 A CA 2.681 54.549 52.037 -0.283 0.000 0.641 287 A CB -1.335 17.538 19.000 -0.212 0.000 0.838 287 A HN 0.440 nan 8.150 nan 0.000 0.450 288 A N -0.989 121.731 122.820 -0.165 0.000 1.909 288 A HA -0.190 4.129 4.320 -0.001 0.000 0.221 288 A C 2.304 179.817 177.584 -0.118 0.000 1.223 288 A CA 2.570 54.537 52.037 -0.117 0.000 0.658 288 A CB -1.374 17.585 19.000 -0.068 0.000 0.831 288 A HN 0.604 nan 8.150 nan 0.000 0.462 289 V N 0.193 120.046 119.914 -0.102 0.000 2.233 289 V HA -0.361 3.759 4.120 -0.001 0.000 0.247 289 V C 2.683 178.673 176.094 -0.174 0.000 1.050 289 V CA 2.336 64.591 62.300 -0.075 0.000 1.010 289 V CB -0.665 31.150 31.823 -0.013 0.000 0.637 289 V HN 0.611 nan 8.190 nan 0.000 0.444 290 M N -0.665 118.788 119.600 -0.245 0.000 2.255 290 M HA -0.277 4.203 4.480 -0.001 0.000 0.259 290 M C 2.034 178.094 176.300 -0.399 0.000 1.071 290 M CA 1.834 56.939 55.300 -0.325 0.000 1.074 290 M CB -0.874 31.504 32.600 -0.370 0.000 1.384 290 M HN 0.323 nan 8.290 nan 0.000 0.415 291 K N -0.222 119.936 120.400 -0.404 0.000 2.366 291 K HA -0.078 4.242 4.320 -0.001 0.000 0.198 291 K C 1.701 178.257 176.600 -0.073 0.000 1.044 291 K CA 0.624 56.654 56.287 -0.429 0.000 0.973 291 K CB 0.157 32.467 32.500 -0.317 0.000 0.767 291 K HN 0.173 nan 8.250 nan 0.000 0.475 292 E N 0.379 120.536 120.200 -0.073 0.000 2.364 292 E HA 0.081 4.431 4.350 -0.001 0.000 0.196 292 E C 0.594 177.207 176.600 0.022 0.000 0.990 292 E CA 0.245 56.648 56.400 0.005 0.000 0.886 292 E CB 0.269 29.967 29.700 -0.004 0.000 0.866 292 E HN 0.379 nan 8.360 nan 0.000 0.493 293 I N -1.417 119.133 120.570 -0.032 0.000 2.392 293 I HA 0.500 4.670 4.170 -0.001 0.000 0.295 293 I C -0.178 175.965 176.117 0.045 0.000 0.985 293 I CA -0.740 60.596 61.300 0.060 0.000 1.221 293 I CB 1.512 39.487 38.000 -0.042 0.000 1.366 293 I HN -0.327 nan 8.210 nan 0.000 0.467 294 K N 4.902 125.353 120.400 0.085 0.000 2.553 294 K HA 0.433 4.752 4.320 -0.001 0.000 0.250 294 K C -1.753 174.635 176.600 -0.353 0.000 0.953 294 K CA -0.618 55.625 56.287 -0.074 0.000 0.800 294 K CB 1.625 34.143 32.500 0.030 0.000 1.243 294 K HN 0.873 nan 8.250 nan 0.000 0.435 295 H N 3.968 122.765 119.070 -0.454 0.000 3.081 295 H HA 0.141 4.697 4.556 -0.000 0.000 0.322 295 H C -2.498 172.646 175.328 -0.307 0.000 1.266 295 H CA -0.967 54.758 56.048 -0.538 0.000 1.279 295 H CB 2.115 31.304 29.762 -0.955 0.000 1.954 295 H HN 0.328 nan 8.280 nan 0.000 0.530 296 P HA -0.034 nan 4.420 nan 0.000 0.220 296 P C -0.013 177.304 177.300 0.027 0.000 1.148 296 P CA 1.164 64.179 63.100 -0.142 0.000 0.803 296 P CB 0.299 31.857 31.700 -0.236 0.000 0.782 297 N N -0.753 118.121 118.700 0.291 0.000 2.380 297 N HA 0.252 4.992 4.740 -0.001 0.000 0.255 297 N C -0.337 175.101 175.510 -0.119 0.000 1.158 297 N CA -0.081 52.976 53.050 0.012 0.000 0.878 297 N CB 0.164 38.614 38.487 -0.061 0.000 1.138 297 N HN 0.089 nan 8.380 nan 0.000 0.509 298 L N 0.495 121.658 121.223 -0.100 0.000 2.408 298 L HA 0.431 4.771 4.340 -0.001 0.000 0.268 298 L C -0.186 176.613 176.870 -0.119 0.000 0.986 298 L CA -1.215 53.536 54.840 -0.147 0.000 0.820 298 L CB 2.322 44.268 42.059 -0.188 0.000 1.303 298 L HN -0.086 nan 8.230 nan 0.000 0.411 299 V N 3.084 122.924 119.914 -0.125 0.000 2.644 299 V HA -0.059 4.061 4.120 -0.001 0.000 0.305 299 V C 0.051 176.076 176.094 -0.115 0.000 1.053 299 V CA 0.238 62.466 62.300 -0.120 0.000 1.186 299 V CB 1.304 33.036 31.823 -0.151 0.000 0.895 299 V HN 0.875 nan 8.190 nan 0.000 0.490 300 Q N 5.220 124.974 119.800 -0.077 0.000 2.296 300 Q HA 0.416 4.755 4.340 -0.001 0.000 0.257 300 Q C -0.805 175.166 176.000 -0.049 0.000 0.942 300 Q CA -0.289 55.482 55.803 -0.053 0.000 0.939 300 Q CB 1.379 30.118 28.738 0.001 0.000 1.198 300 Q HN 0.866 nan 8.270 nan 0.000 0.429 301 L N 5.152 126.302 121.223 -0.122 0.000 2.360 301 L HA 0.186 4.526 4.340 -0.001 0.000 0.276 301 L C -0.340 176.534 176.870 0.005 0.000 1.121 301 L CA 0.603 55.335 54.840 -0.180 0.000 0.845 301 L CB 0.365 42.148 42.059 -0.459 0.000 1.143 301 L HN 0.976 nan 8.230 nan 0.000 0.452 302 L N 4.699 126.002 121.223 0.133 0.000 2.298 302 L HA 0.453 4.792 4.340 -0.001 0.000 0.209 302 L C 1.015 178.180 176.870 0.491 0.000 1.084 302 L CA 0.533 55.601 54.840 0.380 0.000 0.816 302 L CB -0.125 42.176 42.059 0.403 0.000 0.967 302 L HN 0.881 nan 8.230 nan 0.000 0.460 303 G N -0.828 108.131 108.800 0.265 0.000 2.320 303 G HA2 0.421 4.380 3.960 -0.001 0.000 0.296 303 G HA3 0.421 4.380 3.960 -0.001 0.000 0.296 303 G C -1.632 173.317 174.900 0.081 0.000 1.306 303 G CA 0.091 45.365 45.100 0.289 0.000 0.836 303 G HN -0.117 nan 8.290 nan 0.000 0.517 304 V N -4.484 115.488 119.914 0.097 0.000 3.084 304 V HA 0.894 5.014 4.120 -0.001 0.000 0.311 304 V C -0.531 175.611 176.094 0.080 0.000 1.311 304 V CA -0.935 61.405 62.300 0.067 0.000 1.062 304 V CB 1.631 33.472 31.823 0.030 0.000 1.113 304 V HN 1.466 nan 8.190 nan 0.000 0.468 305 C N 0.709 120.074 119.300 0.108 0.000 3.355 305 C HA 0.579 5.038 4.460 -0.001 0.000 0.287 305 C C 0.595 175.635 174.990 0.083 0.000 1.036 305 C CA 0.377 59.434 59.018 0.065 0.000 1.246 305 C CB -0.263 27.497 27.740 0.033 0.000 1.754 305 C HN 1.093 nan 8.230 nan 0.000 0.592 306 T N -2.574 111.970 114.554 -0.017 0.000 3.339 306 T HA 0.157 4.506 4.350 -0.001 0.000 0.292 306 T C 1.030 175.630 174.700 -0.167 0.000 1.012 306 T CA -0.226 61.739 62.100 -0.226 0.000 0.937 306 T CB 0.320 68.966 68.868 -0.371 0.000 1.164 306 T HN 0.408 nan 8.240 nan 0.000 0.509 307 R N 1.991 122.480 120.500 -0.018 0.000 2.087 307 R HA 0.238 4.578 4.340 -0.001 0.000 0.216 307 R C 0.088 176.440 176.300 0.087 0.000 1.114 307 R CA 0.880 56.986 56.100 0.008 0.000 1.002 307 R CB 0.324 30.624 30.300 -0.000 0.000 0.903 307 R HN 0.484 nan 8.270 nan 0.000 0.445 308 E N 0.643 120.913 120.200 0.117 0.000 2.246 308 E HA 0.330 4.680 4.350 -0.001 0.000 0.266 308 E C -2.589 174.079 176.600 0.113 0.000 0.880 308 E CA -2.454 54.016 56.400 0.116 0.000 0.762 308 E CB 2.128 31.835 29.700 0.012 0.000 1.180 308 E HN 0.049 nan 8.360 nan 0.000 0.416 309 P HA 0.052 nan 4.420 nan 0.000 0.270 309 P C -2.347 174.783 177.300 -0.282 0.000 1.227 309 P CA -0.824 62.031 63.100 -0.409 0.000 0.788 309 P CB -0.266 31.032 31.700 -0.669 0.000 0.926 310 P HA 0.165 nan 4.420 nan 0.000 0.275 310 P C -0.757 176.396 177.300 -0.245 0.000 1.228 310 P CA -0.075 62.800 63.100 -0.375 0.000 0.786 310 P CB 0.347 31.927 31.700 -0.201 0.000 0.927 311 F N 1.551 121.402 119.950 -0.165 0.000 2.504 311 F HA 0.186 4.713 4.527 -0.001 0.000 0.369 311 F C 0.985 176.883 175.800 0.163 0.000 1.082 311 F CA -0.282 57.648 58.000 -0.118 0.000 1.216 311 F CB 0.198 39.029 39.000 -0.282 0.000 1.108 311 F HN 0.243 nan 8.300 nan 0.000 0.554 312 Y N 3.038 123.492 120.300 0.257 0.000 2.631 312 Y HA 0.722 5.271 4.550 -0.001 0.000 0.328 312 Y C 0.131 176.191 175.900 0.267 0.000 1.118 312 Y CA -1.375 56.852 58.100 0.211 0.000 1.206 312 Y CB 2.340 40.849 38.460 0.081 0.000 1.337 312 Y HN 0.260 nan 8.280 nan 0.000 0.515 313 I N 2.782 123.520 120.570 0.279 0.000 2.630 313 I HA 0.154 4.324 4.170 -0.001 0.000 0.279 313 I C -1.637 174.473 176.117 -0.011 0.000 1.235 313 I CA -0.219 61.134 61.300 0.087 0.000 1.096 313 I CB 1.401 39.397 38.000 -0.007 0.000 1.318 313 I HN 0.374 nan 8.210 nan 0.000 0.457 314 I N 5.536 126.083 120.570 -0.039 0.000 2.321 314 I HA 0.429 4.598 4.170 -0.001 0.000 0.291 314 I C 0.558 176.654 176.117 -0.036 0.000 0.998 314 I CA -0.112 61.149 61.300 -0.064 0.000 1.227 314 I CB 1.709 39.623 38.000 -0.142 0.000 1.368 314 I HN 0.489 nan 8.210 nan 0.000 0.466 315 T N 1.797 116.342 114.554 -0.015 0.000 2.916 315 T HA 0.513 4.863 4.350 -0.001 0.000 0.292 315 T C -0.318 174.426 174.700 0.072 0.000 1.055 315 T CA -1.017 61.084 62.100 0.003 0.000 1.009 315 T CB 1.445 70.274 68.868 -0.064 0.000 1.118 315 T HN 0.663 nan 8.240 nan 0.000 0.497 316 E N 1.148 121.400 120.200 0.086 0.000 2.438 316 E HA 0.211 4.560 4.350 -0.001 0.000 0.261 316 E C -0.949 175.734 176.600 0.138 0.000 1.103 316 E CA -0.685 55.793 56.400 0.130 0.000 0.959 316 E CB 0.266 30.018 29.700 0.087 0.000 0.958 316 E HN 0.512 nan 8.360 nan 0.000 0.447 317 F N 1.476 121.452 119.950 0.042 0.000 2.377 317 F HA 0.303 4.830 4.527 -0.001 0.000 0.328 317 F C -0.117 175.705 175.800 0.036 0.000 1.094 317 F CA -0.980 57.042 58.000 0.036 0.000 1.093 317 F CB 1.337 40.362 39.000 0.043 0.000 1.214 317 F HN 0.344 nan 8.300 nan 0.000 0.518 318 M N 5.357 124.512 119.600 -0.742 0.000 1.998 318 M HA 0.130 4.609 4.480 -0.001 0.000 0.289 318 M C 0.966 176.954 176.300 -0.519 0.000 0.886 318 M CA -0.202 54.855 55.300 -0.405 0.000 0.853 318 M CB 0.337 32.770 32.600 -0.278 0.000 1.462 318 M HN 0.707 nan 8.290 nan 0.000 0.375 319 T N 0.672 115.129 114.554 -0.162 0.000 2.701 319 T HA -0.231 4.119 4.350 -0.001 0.000 0.265 319 T C 1.105 175.687 174.700 -0.197 0.000 1.032 319 T CA 2.283 64.372 62.100 -0.018 0.000 1.158 319 T CB -0.333 68.466 68.868 -0.115 0.000 0.854 319 T HN 0.537 nan 8.240 nan 0.000 0.463 320 Y N 1.149 121.453 120.300 0.006 0.000 2.529 320 Y HA 0.339 4.888 4.550 -0.001 0.000 0.290 320 Y C 1.883 177.826 175.900 0.070 0.000 1.177 320 Y CA 0.048 58.196 58.100 0.081 0.000 1.305 320 Y CB -0.602 37.907 38.460 0.083 0.000 1.047 320 Y HN 0.451 nan 8.280 nan 0.000 0.522 321 G N 1.334 110.156 108.800 0.037 0.000 2.528 321 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.262 321 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.262 321 G C -0.323 174.628 174.900 0.084 0.000 1.200 321 G CA -0.120 45.007 45.100 0.044 0.000 0.951 321 G HN 0.628 nan 8.290 nan 0.000 0.566 322 N N 0.026 118.796 118.700 0.116 0.000 2.498 322 N HA 0.508 5.247 4.740 -0.001 0.000 0.287 322 N C 1.241 176.829 175.510 0.130 0.000 1.097 322 N CA -0.019 53.101 53.050 0.117 0.000 0.973 322 N CB 1.621 40.151 38.487 0.072 0.000 1.153 322 N HN 0.944 nan 8.380 nan 0.000 0.472 323 L N 2.428 123.708 121.223 0.094 0.000 2.089 323 L HA -0.143 4.197 4.340 -0.001 0.000 0.213 323 L C 1.646 178.614 176.870 0.162 0.000 1.079 323 L CA 1.569 56.468 54.840 0.098 0.000 0.758 323 L CB -0.809 41.269 42.059 0.032 0.000 0.891 323 L HN 0.881 nan 8.230 nan 0.000 0.433 324 L N -1.224 120.079 121.223 0.134 0.000 2.044 324 L HA -0.146 4.194 4.340 -0.001 0.000 0.205 324 L C 2.029 178.988 176.870 0.148 0.000 1.075 324 L CA 1.800 56.726 54.840 0.143 0.000 0.747 324 L CB -0.651 41.482 42.059 0.124 0.000 0.903 324 L HN 0.222 nan 8.230 nan 0.000 0.435 325 D N -1.064 119.417 120.400 0.134 0.000 2.084 325 D HA -0.256 4.384 4.640 -0.001 0.000 0.194 325 D C 1.893 178.283 176.300 0.149 0.000 0.990 325 D CA 1.779 55.853 54.000 0.123 0.000 0.826 325 D CB -0.570 40.292 40.800 0.103 0.000 0.971 325 D HN 0.428 nan 8.370 nan 0.000 0.453 326 Y N 1.603 121.959 120.300 0.093 0.000 1.997 326 Y HA -0.299 4.251 4.550 -0.001 0.000 0.265 326 Y C 2.241 178.206 175.900 0.107 0.000 1.193 326 Y CA 1.727 59.892 58.100 0.107 0.000 1.106 326 Y CB -0.589 37.929 38.460 0.097 0.000 0.940 326 Y HN -0.039 nan 8.280 nan 0.000 0.494 327 L N -0.341 121.031 121.223 0.248 0.000 2.263 327 L HA -0.256 4.084 4.340 -0.001 0.000 0.216 327 L C 2.349 179.314 176.870 0.158 0.000 1.111 327 L CA 1.518 56.471 54.840 0.189 0.000 0.773 327 L CB -0.468 41.684 42.059 0.154 0.000 0.906 327 L HN 0.283 nan 8.230 nan 0.000 0.439 328 R N -0.339 120.219 120.500 0.097 0.000 2.265 328 R HA 0.022 4.362 4.340 -0.001 0.000 0.194 328 R C 0.739 177.046 176.300 0.012 0.000 0.931 328 R CA 0.354 56.497 56.100 0.072 0.000 1.032 328 R CB 0.373 30.721 30.300 0.080 0.000 0.980 328 R HN 0.406 nan 8.270 nan 0.000 0.497 329 E N -0.044 120.136 120.200 -0.033 0.000 2.734 329 E HA 0.086 4.435 4.350 -0.001 0.000 0.211 329 E C -0.107 176.403 176.600 -0.149 0.000 0.991 329 E CA -0.379 55.983 56.400 -0.064 0.000 1.065 329 E CB 0.586 30.273 29.700 -0.022 0.000 1.047 329 E HN 0.252 nan 8.360 nan 0.000 0.470 330 C N 0.160 119.335 119.300 -0.209 0.000 2.347 330 C HA 0.493 4.953 4.460 -0.001 0.000 0.366 330 C C 0.465 175.384 174.990 -0.119 0.000 1.241 330 C CA -1.286 57.567 59.018 -0.275 0.000 2.360 330 C CB 0.476 27.986 27.740 -0.383 0.000 2.290 330 C HN 0.237 nan 8.230 nan 0.000 0.587 331 N N 0.510 119.168 118.700 -0.070 0.000 2.437 331 N HA 0.226 4.966 4.740 -0.001 0.000 0.243 331 N C 0.957 176.465 175.510 -0.005 0.000 1.041 331 N CA -0.261 52.768 53.050 -0.034 0.000 0.940 331 N CB 0.178 38.666 38.487 0.002 0.000 1.133 331 N HN 0.649 nan 8.380 nan 0.000 0.506 332 R N 1.639 122.096 120.500 -0.071 0.000 2.341 332 R HA -0.067 4.272 4.340 -0.001 0.000 0.213 332 R C 0.735 177.044 176.300 0.014 0.000 1.082 332 R CA 0.707 56.767 56.100 -0.066 0.000 1.017 332 R CB 0.201 30.262 30.300 -0.398 0.000 0.860 332 R HN 0.660 nan 8.270 nan 0.000 0.473 333 Q N 0.357 120.162 119.800 0.009 0.000 2.165 333 Q HA -0.098 4.242 4.340 -0.001 0.000 0.197 333 Q C 1.870 177.906 176.000 0.059 0.000 0.952 333 Q CA 0.976 56.794 55.803 0.025 0.000 0.848 333 Q CB 0.096 28.841 28.738 0.012 0.000 0.931 333 Q HN 0.465 nan 8.270 nan 0.000 0.470 334 E N 0.544 120.789 120.200 0.075 0.000 2.208 334 E HA -0.069 4.281 4.350 -0.001 0.000 0.193 334 E C 0.021 176.697 176.600 0.126 0.000 0.988 334 E CA 0.577 57.051 56.400 0.124 0.000 0.828 334 E CB 0.489 30.279 29.700 0.150 0.000 0.763 334 E HN -0.023 nan 8.360 nan 0.000 0.478 335 V N 3.051 123.030 119.914 0.109 0.000 2.260 335 V HA 0.108 4.227 4.120 -0.001 0.000 0.262 335 V C 0.277 176.455 176.094 0.139 0.000 1.163 335 V CA -0.066 62.273 62.300 0.066 0.000 1.194 335 V CB 0.014 31.929 31.823 0.153 0.000 1.339 335 V HN 0.246 nan 8.190 nan 0.000 0.492 336 S N 2.168 117.919 115.700 0.085 0.000 2.625 336 S HA 0.560 5.030 4.470 -0.001 0.000 0.262 336 S C 1.775 176.412 174.600 0.062 0.000 1.223 336 S CA 0.244 58.506 58.200 0.104 0.000 0.993 336 S CB 1.338 64.581 63.200 0.071 0.000 1.051 336 S HN 0.636 nan 8.310 nan 0.000 0.562 337 A N 0.193 123.050 122.820 0.062 0.000 1.917 337 A HA -0.069 4.251 4.320 -0.001 0.000 0.219 337 A C 2.345 179.965 177.584 0.060 0.000 1.182 337 A CA 1.970 54.030 52.037 0.038 0.000 0.633 337 A CB -1.515 17.508 19.000 0.038 0.000 0.819 337 A HN 1.013 nan 8.150 nan 0.000 0.448 338 V N -0.364 119.598 119.914 0.080 0.000 2.343 338 V HA -0.198 3.922 4.120 -0.001 0.000 0.247 338 V C 2.461 178.682 176.094 0.211 0.000 1.051 338 V CA 2.366 64.754 62.300 0.146 0.000 1.036 338 V CB -0.367 31.512 31.823 0.093 0.000 0.654 338 V HN 0.346 nan 8.190 nan 0.000 0.451 339 V N 0.108 120.084 119.914 0.104 0.000 2.407 339 V HA -0.237 3.883 4.120 -0.001 0.000 0.248 339 V C 2.397 178.502 176.094 0.018 0.000 1.055 339 V CA 2.123 64.453 62.300 0.051 0.000 1.049 339 V CB -0.536 31.179 31.823 -0.180 0.000 0.662 339 V HN 0.481 nan 8.190 nan 0.000 0.455 340 L N -0.952 120.247 121.223 -0.039 0.000 2.141 340 L HA -0.138 4.202 4.340 -0.001 0.000 0.209 340 L C 2.375 179.220 176.870 -0.041 0.000 1.094 340 L CA 1.264 56.042 54.840 -0.103 0.000 0.763 340 L CB -0.494 41.459 42.059 -0.176 0.000 0.908 340 L HN 0.361 nan 8.230 nan 0.000 0.437 341 L N -1.257 120.012 121.223 0.076 0.000 2.240 341 L HA -0.201 4.138 4.340 -0.001 0.000 0.211 341 L C 2.374 179.297 176.870 0.088 0.000 1.106 341 L CA 1.313 56.249 54.840 0.160 0.000 0.793 341 L CB -0.519 41.721 42.059 0.301 0.000 0.927 341 L HN 0.145 nan 8.230 nan 0.000 0.446 342 Y N -0.510 119.709 120.300 -0.135 0.000 2.220 342 Y HA -0.190 4.359 4.550 -0.001 0.000 0.291 342 Y C 2.276 177.966 175.900 -0.349 0.000 1.129 342 Y CA 1.749 59.544 58.100 -0.510 0.000 1.161 342 Y CB -0.295 37.926 38.460 -0.399 0.000 0.997 342 Y HN 0.158 nan 8.280 nan 0.000 0.522 343 M N -0.306 119.103 119.600 -0.317 0.000 2.086 343 M HA -0.185 4.295 4.480 -0.001 0.000 0.261 343 M C 2.460 178.563 176.300 -0.328 0.000 1.067 343 M CA 1.835 56.907 55.300 -0.381 0.000 1.116 343 M CB -0.565 31.887 32.600 -0.247 0.000 1.348 343 M HN 0.370 nan 8.290 nan 0.000 0.407 344 A N -0.222 122.415 122.820 -0.305 0.000 1.940 344 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 344 A C 2.164 179.434 177.584 -0.523 0.000 1.176 344 A CA 2.244 54.042 52.037 -0.398 0.000 0.631 344 A CB -1.117 17.545 19.000 -0.563 0.000 0.814 344 A HN 0.476 nan 8.150 nan 0.000 0.446 345 T N 0.094 114.360 114.554 -0.482 0.000 2.737 345 T HA -0.166 4.183 4.350 -0.001 0.000 0.265 345 T C 2.069 176.688 174.700 -0.135 0.000 1.038 345 T CA 1.656 63.593 62.100 -0.271 0.000 1.144 345 T CB -0.293 68.485 68.868 -0.150 0.000 0.866 345 T HN 0.649 nan 8.240 nan 0.000 0.434 346 Q N 0.450 120.079 119.800 -0.286 0.000 2.014 346 Q HA -0.099 4.241 4.340 -0.001 0.000 0.207 346 Q C 2.395 178.271 176.000 -0.208 0.000 0.993 346 Q CA 1.571 57.221 55.803 -0.254 0.000 0.850 346 Q CB -0.521 27.968 28.738 -0.416 0.000 0.916 346 Q HN 0.492 nan 8.270 nan 0.000 0.417 347 I N 1.166 121.613 120.570 -0.206 0.000 2.163 347 I HA -0.330 3.839 4.170 -0.001 0.000 0.243 347 I C 2.795 178.759 176.117 -0.255 0.000 1.085 347 I CA 1.456 62.654 61.300 -0.170 0.000 1.347 347 I CB -0.534 37.455 38.000 -0.018 0.000 1.044 347 I HN 0.282 nan 8.210 nan 0.000 0.408 348 S N -0.239 115.326 115.700 -0.225 0.000 2.359 348 S HA -0.282 4.188 4.470 -0.001 0.000 0.224 348 S C 2.210 176.643 174.600 -0.279 0.000 1.035 348 S CA 1.750 59.760 58.200 -0.317 0.000 1.018 348 S CB -0.895 62.279 63.200 -0.045 0.000 0.876 348 S HN 0.466 nan 8.310 nan 0.000 0.448 349 S N 2.137 117.689 115.700 -0.246 0.000 2.374 349 S HA -0.126 4.344 4.470 -0.001 0.000 0.227 349 S C 2.104 176.414 174.600 -0.484 0.000 1.037 349 S CA 1.647 59.520 58.200 -0.545 0.000 1.024 349 S CB -1.094 61.870 63.200 -0.392 0.000 0.861 349 S HN 0.880 nan 8.310 nan 0.000 0.456 350 A N 1.553 124.052 122.820 -0.534 0.000 1.898 350 A HA 0.025 4.344 4.320 -0.001 0.000 0.216 350 A C 2.269 179.552 177.584 -0.502 0.000 1.181 350 A CA 1.657 53.263 52.037 -0.719 0.000 0.620 350 A CB -0.540 18.150 19.000 -0.516 0.000 0.819 350 A HN 0.573 nan 8.150 nan 0.000 0.442 351 M N -0.367 118.888 119.600 -0.575 0.000 2.229 351 M HA -0.101 4.378 4.480 -0.001 0.000 0.264 351 M C 1.964 177.936 176.300 -0.547 0.000 1.063 351 M CA 1.677 56.493 55.300 -0.807 0.000 1.114 351 M CB -1.414 30.131 32.600 -1.758 0.000 1.387 351 M HN 0.746 nan 8.290 nan 0.000 0.420 352 E N -0.121 119.883 120.200 -0.326 0.000 2.077 352 E HA -0.252 4.098 4.350 -0.001 0.000 0.193 352 E C 2.093 178.678 176.600 -0.024 0.000 0.989 352 E CA 1.288 57.649 56.400 -0.065 0.000 0.800 352 E CB -0.334 29.331 29.700 -0.059 0.000 0.746 352 E HN 0.465 nan 8.360 nan 0.000 0.452 353 Y N 1.508 121.684 120.300 -0.207 0.000 2.036 353 Y HA -0.264 4.286 4.550 -0.001 0.000 0.273 353 Y C 2.129 177.966 175.900 -0.106 0.000 1.135 353 Y CA 2.199 60.220 58.100 -0.131 0.000 1.106 353 Y CB -0.626 37.714 38.460 -0.199 0.000 0.976 353 Y HN 0.026 nan 8.280 nan 0.000 0.483 354 L N 0.575 121.745 121.223 -0.089 0.000 2.137 354 L HA -0.289 4.050 4.340 -0.001 0.000 0.213 354 L C 2.642 179.490 176.870 -0.035 0.000 1.085 354 L CA 2.039 56.812 54.840 -0.112 0.000 0.760 354 L CB -0.699 41.363 42.059 0.006 0.000 0.893 354 L HN 0.518 nan 8.230 nan 0.000 0.434 355 E N 0.756 120.944 120.200 -0.020 0.000 2.072 355 E HA -0.261 4.089 4.350 -0.001 0.000 0.190 355 E C 2.218 178.826 176.600 0.014 0.000 0.982 355 E CA 1.059 57.500 56.400 0.069 0.000 0.803 355 E CB 0.051 29.857 29.700 0.177 0.000 0.755 355 E HN 0.372 nan 8.360 nan 0.000 0.453 356 K N 0.809 121.182 120.400 -0.045 0.000 2.148 356 K HA -0.113 4.207 4.320 -0.001 0.000 0.204 356 K C 1.465 177.995 176.600 -0.117 0.000 1.050 356 K CA 1.037 57.285 56.287 -0.065 0.000 0.942 356 K CB 0.093 32.553 32.500 -0.065 0.000 0.724 356 K HN -0.047 nan 8.250 nan 0.000 0.446 357 K N 1.151 121.423 120.400 -0.213 0.000 2.469 357 K HA 0.080 4.399 4.320 -0.001 0.000 0.201 357 K C -0.432 176.144 176.600 -0.039 0.000 1.028 357 K CA -0.001 56.173 56.287 -0.190 0.000 1.170 357 K CB 0.043 32.316 32.500 -0.379 0.000 0.874 357 K HN 0.273 nan 8.250 nan 0.000 0.507 358 N N 0.807 119.504 118.700 -0.004 0.000 2.710 358 N HA -0.257 4.482 4.740 -0.001 0.000 0.249 358 N C -0.650 174.908 175.510 0.081 0.000 1.059 358 N CA 0.938 54.010 53.050 0.036 0.000 0.720 358 N CB -1.554 36.942 38.487 0.015 0.000 0.983 358 N HN 0.256 nan 8.380 nan 0.000 0.544 359 F N 0.887 120.803 119.950 -0.057 0.000 2.436 359 F HA 0.548 5.074 4.527 -0.000 0.000 0.340 359 F C 0.235 176.037 175.800 0.003 0.000 1.113 359 F CA -0.952 57.023 58.000 -0.042 0.000 1.022 359 F CB 0.830 39.787 39.000 -0.071 0.000 1.128 359 F HN -0.059 nan 8.300 nan 0.000 0.466 360 I N 6.911 127.167 120.570 -0.523 0.000 2.312 360 I HA 0.079 4.248 4.170 -0.001 0.000 0.290 360 I C 1.079 177.046 176.117 -0.249 0.000 1.008 360 I CA -0.480 60.688 61.300 -0.220 0.000 1.226 360 I CB 1.165 39.076 38.000 -0.148 0.000 1.371 360 I HN 0.800 nan 8.210 nan 0.000 0.468 361 H N 7.342 126.472 119.070 0.100 0.000 2.293 361 H HA -0.094 4.461 4.556 -0.001 0.000 0.300 361 H C 1.328 176.726 175.328 0.116 0.000 1.082 361 H CA 2.224 58.397 56.048 0.208 0.000 1.308 361 H CB 0.453 30.343 29.762 0.213 0.000 1.375 361 H HN 0.664 nan 8.280 nan 0.000 0.495 362 R N -1.182 119.495 120.500 0.294 0.000 3.428 362 R HA -0.179 4.161 4.340 -0.001 0.000 0.404 362 R C -0.434 176.116 176.300 0.417 0.000 0.489 362 R CA 1.440 57.708 56.100 0.281 0.000 1.482 362 R CB -1.248 29.020 30.300 -0.054 0.000 1.960 362 R HN 0.403 nan 8.270 nan 0.000 0.331 363 D N 0.228 120.962 120.400 0.556 0.000 3.060 363 D HA 0.168 4.808 4.640 -0.001 0.000 0.326 363 D C -1.373 175.160 176.300 0.388 0.000 1.253 363 D CA -0.389 53.882 54.000 0.452 0.000 0.737 363 D CB 0.449 41.467 40.800 0.363 0.000 1.260 363 D HN 0.059 nan 8.370 nan 0.000 0.542 364 L N 1.679 123.047 121.223 0.243 0.000 2.360 364 L HA 0.735 5.074 4.340 -0.001 0.000 0.276 364 L C -0.515 176.363 176.870 0.014 0.000 1.121 364 L CA 0.269 55.056 54.840 -0.089 0.000 0.845 364 L CB 0.446 42.500 42.059 -0.008 0.000 1.143 364 L HN 0.302 nan 8.230 nan 0.000 0.452 365 A N 3.809 126.586 122.820 -0.072 0.000 2.569 365 A HA 0.627 4.946 4.320 -0.001 0.000 0.292 365 A C 0.385 177.947 177.584 -0.036 0.000 1.032 365 A CA -0.163 51.794 52.037 -0.134 0.000 0.669 365 A CB -0.068 18.427 19.000 -0.842 0.000 1.290 365 A HN 1.137 nan 8.150 nan 0.000 0.422 366 A N 0.601 123.465 122.820 0.074 0.000 1.978 366 A HA -0.136 4.183 4.320 -0.001 0.000 0.220 366 A C 1.842 179.456 177.584 0.049 0.000 1.170 366 A CA 2.012 54.099 52.037 0.085 0.000 0.636 366 A CB -0.637 18.454 19.000 0.152 0.000 0.810 366 A HN 1.062 nan 8.150 nan 0.000 0.448 367 R N -0.690 119.801 120.500 -0.016 0.000 2.241 367 R HA 0.005 4.345 4.340 -0.001 0.000 0.224 367 R C 0.947 177.273 176.300 0.043 0.000 1.101 367 R CA 1.367 57.447 56.100 -0.033 0.000 0.995 367 R CB -0.395 29.835 30.300 -0.117 0.000 0.870 367 R HN 0.332 nan 8.270 nan 0.000 0.463 368 N N 0.045 118.802 118.700 0.095 0.000 2.254 368 N HA 0.087 4.827 4.740 -0.001 0.000 0.190 368 N C -0.510 175.103 175.510 0.171 0.000 1.107 368 N CA 0.050 53.247 53.050 0.245 0.000 0.869 368 N CB 0.475 39.083 38.487 0.201 0.000 0.983 368 N HN 0.146 nan 8.380 nan 0.000 0.487 369 C N 1.246 120.601 119.300 0.092 0.000 2.370 369 C HA 0.570 5.029 4.460 -0.001 0.000 0.354 369 C C 0.519 175.539 174.990 0.050 0.000 1.218 369 C CA -0.974 58.063 59.018 0.031 0.000 2.154 369 C CB 0.641 28.371 27.740 -0.017 0.000 2.391 369 C HN 0.142 nan 8.230 nan 0.000 0.540 370 L N 1.960 123.179 121.223 -0.008 0.000 2.330 370 L HA 0.748 5.088 4.340 -0.001 0.000 0.271 370 L C -0.627 176.191 176.870 -0.086 0.000 1.013 370 L CA -0.638 54.188 54.840 -0.024 0.000 0.816 370 L CB 1.420 43.444 42.059 -0.059 0.000 1.287 370 L HN 0.361 nan 8.230 nan 0.000 0.435 371 V N 0.937 120.800 119.914 -0.086 0.000 2.459 371 V HA 0.760 4.880 4.120 -0.001 0.000 0.295 371 V C 0.426 176.520 176.094 -0.001 0.000 1.029 371 V CA -0.305 61.897 62.300 -0.163 0.000 0.874 371 V CB 1.389 32.944 31.823 -0.447 0.000 0.985 371 V HN 0.958 nan 8.190 nan 0.000 0.438 372 G N 2.609 111.393 108.800 -0.027 0.000 3.251 372 G HA2 0.568 4.528 3.960 -0.001 0.000 0.248 372 G HA3 0.568 4.528 3.960 -0.001 0.000 0.248 372 G C -0.769 174.190 174.900 0.099 0.000 1.320 372 G CA -0.559 44.626 45.100 0.141 0.000 0.982 372 G HN 0.496 nan 8.290 nan 0.000 0.575 373 E N 0.487 120.785 120.200 0.163 0.000 2.392 373 E HA 0.092 4.442 4.350 -0.001 0.000 0.264 373 E C -0.147 176.433 176.600 -0.034 0.000 1.024 373 E CA 0.215 56.678 56.400 0.105 0.000 0.903 373 E CB 0.442 30.226 29.700 0.141 0.000 0.963 373 E HN 0.550 nan 8.360 nan 0.000 0.432 374 N N 1.840 120.446 118.700 -0.156 0.000 2.756 374 N HA -0.213 4.527 4.740 -0.001 0.000 0.248 374 N C -0.720 174.745 175.510 -0.075 0.000 1.062 374 N CA 0.684 53.624 53.050 -0.183 0.000 0.696 374 N CB -1.743 36.729 38.487 -0.026 0.000 0.946 374 N HN 0.696 nan 8.380 nan 0.000 0.548 375 H N -3.176 115.860 119.070 -0.057 0.000 2.822 375 H HA -0.206 4.350 4.556 -0.001 0.000 0.295 375 H C 0.271 175.523 175.328 -0.127 0.000 1.151 375 H CA 0.563 56.555 56.048 -0.092 0.000 1.151 375 H CB -0.712 29.108 29.762 0.097 0.000 1.343 375 H HN 0.397 nan 8.280 nan 0.000 0.382 376 L N 1.346 122.548 121.223 -0.034 0.000 2.477 376 L HA 0.283 4.623 4.340 -0.001 0.000 0.272 376 L C -0.171 176.598 176.870 -0.169 0.000 1.157 376 L CA 0.072 54.856 54.840 -0.093 0.000 0.889 376 L CB 0.685 42.723 42.059 -0.035 0.000 1.158 376 L HN 0.087 nan 8.230 nan 0.000 0.473 377 V N 5.837 125.610 119.914 -0.235 0.000 2.448 377 V HA 0.506 4.625 4.120 -0.001 0.000 0.295 377 V C -0.085 175.903 176.094 -0.177 0.000 1.025 377 V CA -0.822 61.349 62.300 -0.215 0.000 0.859 377 V CB 1.613 33.285 31.823 -0.252 0.000 0.988 377 V HN 0.711 nan 8.190 nan 0.000 0.431 378 K N 2.900 123.217 120.400 -0.138 0.000 2.270 378 K HA 0.689 5.008 4.320 -0.001 0.000 0.255 378 K C -1.001 175.530 176.600 -0.116 0.000 0.936 378 K CA -0.718 55.494 56.287 -0.125 0.000 0.809 378 K CB 2.514 34.950 32.500 -0.107 0.000 1.131 378 K HN 0.456 nan 8.250 nan 0.000 0.427 379 V N 2.540 122.376 119.914 -0.131 0.000 2.614 379 V HA 0.474 4.594 4.120 -0.001 0.000 0.291 379 V C 0.210 176.261 176.094 -0.071 0.000 1.049 379 V CA 0.048 62.280 62.300 -0.113 0.000 1.038 379 V CB 1.004 32.731 31.823 -0.161 0.000 0.980 379 V HN 0.993 nan 8.190 nan 0.000 0.481 380 A N 3.594 126.407 122.820 -0.011 0.000 2.681 380 A HA 0.865 5.185 4.320 -0.001 0.000 0.278 380 A C -1.289 176.383 177.584 0.147 0.000 1.272 380 A CA -0.437 51.586 52.037 -0.022 0.000 0.750 380 A CB 1.828 20.724 19.000 -0.173 0.000 1.351 380 A HN 0.648 nan 8.150 nan 0.000 0.514 381 D N -1.681 118.705 120.400 -0.024 0.000 2.861 381 D HA 0.484 5.124 4.640 -0.001 0.000 0.216 381 D C -1.043 175.213 176.300 -0.073 0.000 1.323 381 D CA -0.270 53.762 54.000 0.053 0.000 0.917 381 D CB 1.201 41.975 40.800 -0.042 0.000 1.582 381 D HN 0.203 nan 8.370 nan 0.000 0.576 382 F N 1.349 121.318 119.950 0.032 0.000 2.505 382 F HA 0.247 4.773 4.527 -0.001 0.000 0.289 382 F C 1.969 177.766 175.800 -0.005 0.000 1.101 382 F CA 0.839 58.845 58.000 0.010 0.000 1.446 382 F CB 0.636 39.649 39.000 0.023 0.000 1.123 382 F HN 0.656 nan 8.300 nan 0.000 0.564 383 G N 1.054 109.954 108.800 0.167 0.000 2.248 383 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.252 383 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.252 383 G C 0.781 175.694 174.900 0.023 0.000 1.085 383 G CA 0.188 45.322 45.100 0.056 0.000 0.845 383 G HN 0.361 nan 8.290 nan 0.000 0.494 384 L N 0.808 122.063 121.223 0.053 0.000 2.353 384 L HA -0.124 4.216 4.340 -0.001 0.000 0.220 384 L C 3.071 179.733 176.870 -0.347 0.000 1.133 384 L CA 1.660 56.495 54.840 -0.009 0.000 0.798 384 L CB -0.536 41.643 42.059 0.201 0.000 0.922 384 L HN 0.696 nan 8.230 nan 0.000 0.445 385 S N 0.547 115.866 115.700 -0.636 0.000 2.407 385 S HA -0.360 4.110 4.470 -0.001 0.000 0.244 385 S C 2.047 176.341 174.600 -0.510 0.000 1.077 385 S CA 1.796 59.464 58.200 -0.887 0.000 1.159 385 S CB -0.440 62.487 63.200 -0.455 0.000 1.045 385 S HN 0.496 nan 8.310 nan 0.000 0.438 386 R N 0.143 120.485 120.500 -0.262 0.000 2.225 386 R HA 0.403 4.743 4.340 -0.001 0.000 0.194 386 R C 2.482 178.731 176.300 -0.085 0.000 0.957 386 R CA 0.333 56.347 56.100 -0.143 0.000 1.042 386 R CB -0.301 29.940 30.300 -0.098 0.000 1.004 386 R HN 0.372 nan 8.270 nan 0.000 0.509 387 L N 0.554 121.733 121.223 -0.074 0.000 2.081 387 L HA -0.111 4.228 4.340 -0.001 0.000 0.212 387 L C 1.039 177.898 176.870 -0.019 0.000 1.080 387 L CA 1.412 56.233 54.840 -0.032 0.000 0.754 387 L CB -0.078 41.972 42.059 -0.015 0.000 0.893 387 L HN 0.178 nan 8.230 nan 0.000 0.433 388 M N -2.262 117.325 119.600 -0.021 0.000 2.528 388 M HA 0.212 4.692 4.480 -0.001 0.000 0.321 388 M C 0.327 176.674 176.300 0.080 0.000 1.153 388 M CA -0.107 55.235 55.300 0.070 0.000 0.951 388 M CB 2.246 34.971 32.600 0.209 0.000 1.705 388 M HN -0.248 nan 8.290 nan 0.000 0.451 389 T N -0.370 114.251 114.554 0.111 0.000 3.123 389 T HA 0.131 4.480 4.350 -0.001 0.000 0.266 389 T C 1.266 176.032 174.700 0.109 0.000 0.873 389 T CA 0.266 62.423 62.100 0.096 0.000 0.854 389 T CB 0.238 69.129 68.868 0.038 0.000 1.254 389 T HN 0.962 nan 8.240 nan 0.000 0.570 390 G N 2.338 111.200 108.800 0.104 0.000 3.911 390 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.245 390 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.245 390 G C 0.764 175.716 174.900 0.086 0.000 0.892 390 G CA 2.263 47.415 45.100 0.087 0.000 0.727 390 G HN 0.538 nan 8.290 nan 0.000 1.411 391 D N -3.946 116.513 120.400 0.099 0.000 2.489 391 D HA 0.099 4.739 4.640 -0.001 0.000 0.343 391 D C 2.081 178.447 176.300 0.109 0.000 1.295 391 D CA 0.880 54.935 54.000 0.093 0.000 0.908 391 D CB -0.542 40.303 40.800 0.075 0.000 1.382 391 D HN 0.216 nan 8.370 nan 0.000 0.468 392 T N -0.271 114.345 114.554 0.103 0.000 2.652 392 T HA -0.095 4.254 4.350 -0.001 0.000 0.267 392 T C 0.207 174.878 174.700 -0.049 0.000 1.039 392 T CA 1.373 63.487 62.100 0.023 0.000 1.153 392 T CB -0.146 68.636 68.868 -0.143 0.000 0.863 392 T HN 0.155 nan 8.240 nan 0.000 0.428 393 Y N 0.394 120.773 120.300 0.131 0.000 2.377 393 Y HA 0.518 5.068 4.550 -0.001 0.000 0.339 393 Y C 0.412 176.351 175.900 0.065 0.000 1.011 393 Y CA -0.894 57.278 58.100 0.119 0.000 1.093 393 Y CB 1.916 40.415 38.460 0.066 0.000 1.201 393 Y HN -0.088 nan 8.280 nan 0.000 0.455 394 T N 1.346 116.034 114.554 0.224 0.000 2.887 394 T HA 0.694 5.044 4.350 -0.001 0.000 0.292 394 T C -0.731 173.936 174.700 -0.055 0.000 1.087 394 T CA -0.854 61.274 62.100 0.046 0.000 1.009 394 T CB 1.435 70.289 68.868 -0.023 0.000 1.203 394 T HN 0.687 nan 8.240 nan 0.000 0.518 395 A N 1.993 124.716 122.820 -0.161 0.000 2.409 395 A HA 0.595 4.914 4.320 -0.001 0.000 0.262 395 A C -0.379 177.056 177.584 -0.249 0.000 1.113 395 A CA 0.077 52.003 52.037 -0.185 0.000 0.790 395 A CB -0.123 18.798 19.000 -0.132 0.000 1.046 395 A HN 0.826 nan 8.150 nan 0.000 0.496 396 H N 0.316 119.419 119.070 0.055 0.000 3.014 396 H HA 0.559 5.114 4.556 -0.001 0.000 0.337 396 H C 0.591 176.060 175.328 0.234 0.000 1.320 396 H CA 0.214 56.408 56.048 0.243 0.000 1.128 396 H CB 1.469 31.559 29.762 0.546 0.000 1.862 396 H HN 1.504 nan 8.280 nan 0.000 0.536 397 A N 0.084 123.163 122.820 0.432 0.000 5.798 397 A HA -0.289 4.030 4.320 -0.001 0.000 0.300 397 A C 1.662 179.303 177.584 0.094 0.000 1.909 397 A CA 1.539 53.762 52.037 0.310 0.000 0.724 397 A CB -1.724 17.624 19.000 0.580 0.000 1.265 397 A HN 1.158 nan 8.150 nan 0.000 0.385 398 G N -1.383 107.449 108.800 0.054 0.000 2.956 398 G HA2 0.560 4.519 3.960 -0.001 0.000 0.207 398 G HA3 0.560 4.519 3.960 -0.001 0.000 0.207 398 G C 0.531 175.362 174.900 -0.114 0.000 1.162 398 G CA 2.088 47.176 45.100 -0.021 0.000 0.796 398 G HN 2.226 nan 8.290 nan 0.000 0.527 399 A N -0.506 122.165 122.820 -0.249 0.000 4.812 399 A HA 0.728 5.047 4.320 -0.001 0.000 0.246 399 A C -0.954 176.318 177.584 -0.520 0.000 0.986 399 A CA -0.682 51.143 52.037 -0.353 0.000 0.616 399 A CB 0.699 19.498 19.000 -0.335 0.000 1.826 399 A HN 0.094 nan 8.150 nan 0.000 0.887 400 K N -0.355 119.727 120.400 -0.530 0.000 2.156 400 K HA 0.734 5.054 4.320 -0.001 0.000 0.250 400 K C -1.882 174.507 176.600 -0.350 0.000 0.955 400 K CA -0.034 56.045 56.287 -0.347 0.000 0.855 400 K CB 1.605 34.014 32.500 -0.151 0.000 1.101 400 K HN 0.454 nan 8.250 nan 0.000 0.434 401 F N 1.050 121.230 119.950 0.383 0.000 2.581 401 F HA 0.260 4.787 4.527 -0.001 0.000 0.311 401 F C -2.229 173.838 175.800 0.446 0.000 1.113 401 F CA -2.608 55.675 58.000 0.471 0.000 0.935 401 F CB 2.337 41.588 39.000 0.418 0.000 1.232 401 F HN 0.228 nan 8.300 nan 0.000 0.445 402 P HA 0.106 nan 4.420 nan 0.000 0.264 402 P C 1.060 178.612 177.300 0.420 0.000 1.537 402 P CA 0.327 63.576 63.100 0.248 0.000 1.189 402 P CB -0.161 31.611 31.700 0.120 0.000 1.687 403 I N 1.652 122.434 120.570 0.353 0.000 2.113 403 I HA -0.325 3.845 4.170 -0.001 0.000 0.242 403 I C 1.692 177.885 176.117 0.128 0.000 1.064 403 I CA 1.907 63.356 61.300 0.248 0.000 1.320 403 I CB -0.715 37.420 38.000 0.225 0.000 1.028 403 I HN 0.285 nan 8.210 nan 0.000 0.406 404 K N -0.270 120.190 120.400 0.100 0.000 2.362 404 K HA -0.113 4.206 4.320 -0.001 0.000 0.200 404 K C 1.840 178.414 176.600 -0.044 0.000 1.046 404 K CA 1.014 57.214 56.287 -0.145 0.000 0.952 404 K CB -0.049 32.253 32.500 -0.329 0.000 0.753 404 K HN 0.442 nan 8.250 nan 0.000 0.466 405 W N 0.656 122.051 121.300 0.158 0.000 2.996 405 W HA 0.139 4.798 4.660 -0.001 0.000 0.270 405 W C 0.111 176.800 176.519 0.283 0.000 1.280 405 W CA -0.023 57.478 57.345 0.259 0.000 1.549 405 W CB 0.183 29.769 29.460 0.210 0.000 1.079 405 W HN -0.178 nan 8.180 nan 0.000 0.629 406 T N 1.706 116.433 114.554 0.288 0.000 2.832 406 T HA 0.424 4.774 4.350 -0.001 0.000 0.296 406 T C 0.467 174.905 174.700 -0.436 0.000 0.968 406 T CA -0.196 61.887 62.100 -0.028 0.000 1.107 406 T CB 1.425 70.231 68.868 -0.104 0.000 0.916 406 T HN -0.028 nan 8.240 nan 0.000 0.517 407 A N 6.140 128.518 122.820 -0.737 0.000 2.346 407 A HA 0.473 4.793 4.320 -0.001 0.000 0.252 407 A C -1.215 175.709 177.584 -1.099 0.000 1.089 407 A CA -1.265 49.893 52.037 -1.465 0.000 0.797 407 A CB -0.202 18.210 19.000 -0.980 0.000 1.047 407 A HN 0.505 nan 8.150 nan 0.000 0.494 408 P HA -0.245 nan 4.420 nan 0.000 0.208 408 P C 1.472 178.419 177.300 -0.589 0.000 1.189 408 P CA 1.901 64.354 63.100 -1.079 0.000 0.931 408 P CB -0.162 30.471 31.700 -1.779 0.000 0.783 409 E N -0.052 119.811 120.200 -0.563 0.000 2.169 409 E HA -0.213 4.136 4.350 -0.001 0.000 0.202 409 E C 1.673 178.159 176.600 -0.190 0.000 1.016 409 E CA 2.135 58.415 56.400 -0.199 0.000 0.817 409 E CB -1.348 28.186 29.700 -0.278 0.000 0.736 409 E HN 0.187 nan 8.360 nan 0.000 0.462 410 S N 0.882 116.296 115.700 -0.476 0.000 2.414 410 S HA 0.080 4.550 4.470 -0.001 0.000 0.227 410 S C 2.092 176.356 174.600 -0.560 0.000 1.022 410 S CA 0.547 58.343 58.200 -0.672 0.000 0.958 410 S CB -0.137 62.323 63.200 -1.232 0.000 0.797 410 S HN 0.179 nan 8.310 nan 0.000 0.493 411 L N 0.870 121.807 121.223 -0.477 0.000 2.093 411 L HA -0.026 4.314 4.340 -0.001 0.000 0.208 411 L C 2.532 179.177 176.870 -0.374 0.000 1.085 411 L CA 1.217 55.793 54.840 -0.439 0.000 0.755 411 L CB -0.366 41.513 42.059 -0.300 0.000 0.904 411 L HN 0.353 nan 8.230 nan 0.000 0.435 412 A N -1.963 120.676 122.820 -0.302 0.000 2.095 412 A HA -0.011 4.309 4.320 -0.001 0.000 0.212 412 A C 1.120 178.193 177.584 -0.852 0.000 1.162 412 A CA 0.632 52.331 52.037 -0.563 0.000 0.753 412 A CB -0.061 18.632 19.000 -0.512 0.000 0.840 412 A HN 0.475 nan 8.150 nan 0.000 0.468 413 Y N -1.528 118.695 120.300 -0.128 0.000 2.666 413 Y HA 0.224 4.773 4.550 -0.001 0.000 0.260 413 Y C 0.419 176.281 175.900 -0.064 0.000 1.089 413 Y CA -0.797 57.255 58.100 -0.080 0.000 1.246 413 Y CB 0.301 38.717 38.460 -0.072 0.000 1.353 413 Y HN 0.253 nan 8.280 nan 0.000 0.558 414 N N 1.244 119.941 118.700 -0.005 0.000 2.735 414 N HA -0.199 4.541 4.740 -0.001 0.000 0.248 414 N C -0.973 174.623 175.510 0.143 0.000 1.083 414 N CA 0.769 53.865 53.050 0.077 0.000 0.703 414 N CB -1.024 37.558 38.487 0.158 0.000 1.005 414 N HN 0.472 nan 8.380 nan 0.000 0.550 415 K N 0.544 120.937 120.400 -0.012 0.000 2.299 415 K HA 0.308 4.628 4.320 -0.001 0.000 0.268 415 K C -0.376 176.151 176.600 -0.123 0.000 1.075 415 K CA -0.168 56.117 56.287 -0.005 0.000 0.936 415 K CB 0.402 32.870 32.500 -0.053 0.000 1.228 415 K HN -0.021 nan 8.250 nan 0.000 0.454 416 F N 1.418 121.327 119.950 -0.068 0.000 2.427 416 F HA 0.222 4.749 4.527 -0.001 0.000 0.346 416 F C 0.808 176.585 175.800 -0.038 0.000 1.120 416 F CA -0.206 57.758 58.000 -0.060 0.000 1.033 416 F CB 1.633 40.596 39.000 -0.061 0.000 1.126 416 F HN 0.465 nan 8.300 nan 0.000 0.462 417 S N 2.191 117.963 115.700 0.121 0.000 2.794 417 S HA 0.549 5.019 4.470 -0.001 0.000 0.299 417 S C 0.563 175.241 174.600 0.129 0.000 1.179 417 S CA -0.825 57.428 58.200 0.089 0.000 0.838 417 S CB 1.077 64.298 63.200 0.036 0.000 1.206 417 S HN 0.496 nan 8.310 nan 0.000 0.523 418 I N 0.991 121.636 120.570 0.126 0.000 2.493 418 I HA -0.088 4.082 4.170 -0.001 0.000 0.254 418 I C 1.990 178.220 176.117 0.189 0.000 1.160 418 I CA 0.846 62.269 61.300 0.206 0.000 1.445 418 I CB -0.147 37.973 38.000 0.200 0.000 1.086 418 I HN 0.512 nan 8.210 nan 0.000 0.433 419 K N 0.514 120.968 120.400 0.090 0.000 2.283 419 K HA -0.077 4.243 4.320 -0.001 0.000 0.202 419 K C 2.273 178.936 176.600 0.104 0.000 1.048 419 K CA 1.484 57.798 56.287 0.045 0.000 0.948 419 K CB -0.334 32.172 32.500 0.010 0.000 0.742 419 K HN 0.422 nan 8.250 nan 0.000 0.458 420 S N 0.775 116.539 115.700 0.108 0.000 2.377 420 S HA -0.085 4.385 4.470 -0.001 0.000 0.223 420 S C 1.489 176.256 174.600 0.279 0.000 1.030 420 S CA 0.822 59.081 58.200 0.099 0.000 0.970 420 S CB -0.073 63.104 63.200 -0.039 0.000 0.830 420 S HN 0.083 nan 8.310 nan 0.000 0.473 421 D N 1.614 122.213 120.400 0.332 0.000 2.144 421 D HA -0.031 4.609 4.640 -0.001 0.000 0.199 421 D C 2.095 178.735 176.300 0.567 0.000 0.984 421 D CA 0.906 55.182 54.000 0.461 0.000 0.834 421 D CB -0.574 40.519 40.800 0.488 0.000 0.955 421 D HN 0.310 nan 8.370 nan 0.000 0.465 422 V N 0.864 120.993 119.914 0.358 0.000 2.287 422 V HA -0.221 3.899 4.120 -0.001 0.000 0.248 422 V C 2.174 178.459 176.094 0.318 0.000 1.053 422 V CA 1.465 63.813 62.300 0.080 0.000 1.027 422 V CB -0.475 31.203 31.823 -0.242 0.000 0.646 422 V HN 0.403 nan 8.190 nan 0.000 0.447 423 W N 1.118 122.533 121.300 0.192 0.000 2.298 423 W HA -0.344 4.316 4.660 -0.001 0.000 0.328 423 W C 2.552 179.318 176.519 0.411 0.000 1.259 423 W CA 2.981 60.499 57.345 0.289 0.000 1.251 423 W CB -0.757 28.801 29.460 0.164 0.000 1.161 423 W HN 0.303 nan 8.180 nan 0.000 0.466 424 A N 0.117 123.340 122.820 0.672 0.000 1.986 424 A HA -0.275 4.045 4.320 -0.001 0.000 0.220 424 A C 1.889 179.789 177.584 0.527 0.000 1.171 424 A CA 1.865 54.285 52.037 0.638 0.000 0.640 424 A CB -1.548 17.804 19.000 0.586 0.000 0.811 424 A HN 0.448 nan 8.150 nan 0.000 0.451 425 F N 1.218 121.372 119.950 0.340 0.000 2.075 425 F HA -0.037 4.490 4.527 -0.001 0.000 0.297 425 F C 2.321 178.222 175.800 0.169 0.000 1.113 425 F CA 1.481 59.641 58.000 0.267 0.000 1.218 425 F CB -0.994 38.225 39.000 0.366 0.000 0.984 425 F HN 0.193 nan 8.300 nan 0.000 0.472 426 G N 0.203 108.994 108.800 -0.015 0.000 2.505 426 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.220 426 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.220 426 G C 1.738 176.587 174.900 -0.085 0.000 1.145 426 G CA 1.565 46.402 45.100 -0.438 0.000 0.761 426 G HN 0.391 nan 8.290 nan 0.000 0.571 427 V N 0.904 121.024 119.914 0.342 0.000 2.323 427 V HA -0.091 4.029 4.120 -0.001 0.000 0.244 427 V C 2.627 178.901 176.094 0.300 0.000 1.041 427 V CA 1.489 64.006 62.300 0.361 0.000 1.025 427 V CB -0.549 31.323 31.823 0.082 0.000 0.656 427 V HN 0.394 nan 8.190 nan 0.000 0.451 428 L N -0.057 121.349 121.223 0.306 0.000 2.081 428 L HA -0.190 4.150 4.340 -0.001 0.000 0.212 428 L C 2.135 179.036 176.870 0.051 0.000 1.080 428 L CA 1.812 56.806 54.840 0.257 0.000 0.754 428 L CB -0.765 41.416 42.059 0.203 0.000 0.893 428 L HN 0.205 nan 8.230 nan 0.000 0.433 429 L N -1.806 119.315 121.223 -0.170 0.000 1.955 429 L HA -0.276 4.063 4.340 -0.001 0.000 0.213 429 L C 2.449 179.310 176.870 -0.016 0.000 1.072 429 L CA 2.180 56.877 54.840 -0.238 0.000 0.755 429 L CB -0.799 41.036 42.059 -0.373 0.000 0.888 429 L HN 0.508 nan 8.230 nan 0.000 0.432 430 W N 1.155 122.404 121.300 -0.085 0.000 2.290 430 W HA -0.308 4.351 4.660 -0.001 0.000 0.311 430 W C 2.492 179.011 176.519 0.001 0.000 1.238 430 W CA 2.237 59.583 57.345 0.002 0.000 1.255 430 W CB -0.070 29.444 29.460 0.090 0.000 1.145 430 W HN 0.165 nan 8.180 nan 0.000 0.506 431 E N -0.337 120.108 120.200 0.409 0.000 2.118 431 E HA -0.261 4.088 4.350 -0.001 0.000 0.195 431 E C 2.040 178.672 176.600 0.053 0.000 0.992 431 E CA 1.879 58.470 56.400 0.318 0.000 0.804 431 E CB -0.451 29.469 29.700 0.366 0.000 0.741 431 E HN 0.392 nan 8.360 nan 0.000 0.458 432 I N 0.723 121.280 120.570 -0.022 0.000 2.163 432 I HA -0.234 3.936 4.170 -0.001 0.000 0.240 432 I C 2.523 178.485 176.117 -0.259 0.000 1.081 432 I CA 0.843 62.059 61.300 -0.140 0.000 1.353 432 I CB -0.327 37.590 38.000 -0.140 0.000 1.054 432 I HN 0.082 nan 8.210 nan 0.000 0.407 433 A N 0.356 123.028 122.820 -0.248 0.000 1.986 433 A HA -0.240 4.080 4.320 -0.001 0.000 0.220 433 A C 2.127 179.516 177.584 -0.325 0.000 1.171 433 A CA 2.392 54.254 52.037 -0.292 0.000 0.640 433 A CB -1.072 17.748 19.000 -0.300 0.000 0.811 433 A HN 0.540 nan 8.150 nan 0.000 0.451 434 T N -6.432 107.892 114.554 -0.383 0.000 3.243 434 T HA 0.321 4.670 4.350 -0.001 0.000 0.264 434 T C 0.309 175.013 174.700 0.007 0.000 1.000 434 T CA 0.057 61.991 62.100 -0.277 0.000 0.901 434 T CB -0.818 67.696 68.868 -0.590 0.000 1.083 434 T HN 0.522 nan 8.240 nan 0.000 0.559 435 Y N 0.693 120.931 120.300 -0.104 0.000 4.236 435 Y HA -0.226 4.323 4.550 -0.001 0.000 0.220 435 Y C 1.411 177.315 175.900 0.006 0.000 1.115 435 Y CA 1.222 59.298 58.100 -0.040 0.000 1.811 435 Y CB -1.789 36.641 38.460 -0.049 0.000 1.581 435 Y HN 0.842 nan 8.280 nan 0.000 0.643 436 G N -0.672 108.197 108.800 0.115 0.000 2.181 436 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.152 436 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.152 436 G C -0.061 174.956 174.900 0.194 0.000 1.026 436 G CA -0.183 45.014 45.100 0.161 0.000 0.699 436 G HN 0.285 nan 8.290 nan 0.000 0.497 437 M N 1.526 121.246 119.600 0.201 0.000 2.249 437 M HA 0.360 4.840 4.480 -0.001 0.000 0.351 437 M C 0.825 177.395 176.300 0.450 0.000 1.180 437 M CA -0.218 55.248 55.300 0.277 0.000 1.127 437 M CB 1.059 33.793 32.600 0.223 0.000 1.546 437 M HN 0.220 nan 8.290 nan 0.000 0.461 438 S N 4.346 120.230 115.700 0.307 0.000 2.546 438 S HA 0.147 4.617 4.470 -0.001 0.000 0.290 438 S C -2.235 172.394 174.600 0.049 0.000 1.290 438 S CA -1.066 57.260 58.200 0.210 0.000 1.069 438 S CB -0.466 62.829 63.200 0.158 0.000 0.846 438 S HN 0.397 nan 8.310 nan 0.000 0.495 439 P HA 0.058 nan 4.420 nan 0.000 0.268 439 P C -0.592 176.467 177.300 -0.403 0.000 1.208 439 P CA -0.266 62.403 63.100 -0.719 0.000 0.777 439 P CB -0.155 31.037 31.700 -0.846 0.000 0.875 440 Y N -1.285 118.593 120.300 -0.704 0.000 2.976 440 Y HA -0.182 4.368 4.550 -0.001 0.000 0.204 440 Y C -1.459 174.335 175.900 -0.177 0.000 1.257 440 Y CA -0.330 57.554 58.100 -0.359 0.000 0.856 440 Y CB -2.392 35.903 38.460 -0.275 0.000 1.222 440 Y HN 0.377 nan 8.280 nan 0.000 0.442 441 P HA 0.186 nan 4.420 nan 0.000 0.265 441 P C 1.262 178.604 177.300 0.070 0.000 1.193 441 P CA 1.540 64.676 63.100 0.061 0.000 0.765 441 P CB 1.490 33.261 31.700 0.118 0.000 0.823 442 G N 3.316 112.151 108.800 0.059 0.000 2.640 442 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.226 442 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.226 442 G C 0.342 175.264 174.900 0.036 0.000 1.222 442 G CA 0.128 45.257 45.100 0.048 0.000 0.729 442 G HN 0.580 nan 8.290 nan 0.000 0.516 443 I N 3.524 124.121 120.570 0.044 0.000 2.880 443 I HA 0.222 4.392 4.170 -0.001 0.000 0.296 443 I C 0.565 176.684 176.117 0.004 0.000 1.220 443 I CA 0.482 61.795 61.300 0.022 0.000 1.435 443 I CB 0.317 38.340 38.000 0.039 0.000 1.339 443 I HN 0.522 nan 8.210 nan 0.000 0.583 444 D N 6.147 126.541 120.400 -0.009 0.000 2.175 444 D HA 0.199 4.839 4.640 -0.001 0.000 0.248 444 D C 0.890 177.178 176.300 -0.020 0.000 1.047 444 D CA -0.628 53.368 54.000 -0.007 0.000 0.883 444 D CB 1.561 42.359 40.800 -0.003 0.000 1.180 444 D HN 0.437 nan 8.370 nan 0.000 0.438 445 L N 1.627 122.846 121.223 -0.006 0.000 2.010 445 L HA -0.332 4.008 4.340 -0.001 0.000 0.219 445 L C 2.609 179.488 176.870 0.015 0.000 1.077 445 L CA 2.288 57.130 54.840 0.003 0.000 0.773 445 L CB -1.004 41.081 42.059 0.043 0.000 0.892 445 L HN 0.584 nan 8.230 nan 0.000 0.436 446 S N -0.458 115.254 115.700 0.019 0.000 2.423 446 S HA -0.288 4.182 4.470 -0.001 0.000 0.238 446 S C 1.680 176.293 174.600 0.021 0.000 1.028 446 S CA 1.640 59.854 58.200 0.024 0.000 1.000 446 S CB -0.466 62.739 63.200 0.008 0.000 0.797 446 S HN 0.613 nan 8.310 nan 0.000 0.487 447 Q N 0.216 120.016 119.800 -0.000 0.000 2.319 447 Q HA 0.253 4.592 4.340 -0.001 0.000 0.209 447 Q C 2.013 178.006 176.000 -0.012 0.000 0.884 447 Q CA 0.311 56.112 55.803 -0.004 0.000 0.938 447 Q CB -0.095 28.629 28.738 -0.024 0.000 1.098 447 Q HN 0.466 nan 8.270 nan 0.000 0.517 448 V N 0.815 120.697 119.914 -0.053 0.000 2.231 448 V HA -0.357 3.763 4.120 -0.001 0.000 0.250 448 V C 1.975 178.052 176.094 -0.028 0.000 1.058 448 V CA 2.331 64.545 62.300 -0.144 0.000 1.022 448 V CB -0.798 30.855 31.823 -0.285 0.000 0.640 448 V HN 0.386 nan 8.190 nan 0.000 0.445 449 Y N 0.816 121.068 120.300 -0.079 0.000 2.053 449 Y HA -0.277 4.272 4.550 -0.001 0.000 0.277 449 Y C 2.788 178.731 175.900 0.072 0.000 1.159 449 Y CA 2.239 60.333 58.100 -0.010 0.000 1.125 449 Y CB -0.180 38.259 38.460 -0.034 0.000 0.969 449 Y HN 0.204 nan 8.280 nan 0.000 0.492 450 E N 0.542 120.923 120.200 0.301 0.000 2.068 450 E HA -0.283 4.067 4.350 -0.001 0.000 0.207 450 E C 2.252 178.887 176.600 0.059 0.000 1.032 450 E CA 1.995 58.499 56.400 0.173 0.000 0.839 450 E CB -0.882 28.873 29.700 0.093 0.000 0.758 450 E HN 0.567 nan 8.360 nan 0.000 0.457 451 L N 0.342 121.589 121.223 0.039 0.000 1.956 451 L HA -0.243 4.096 4.340 -0.001 0.000 0.216 451 L C 2.731 179.679 176.870 0.130 0.000 1.073 451 L CA 1.313 56.180 54.840 0.045 0.000 0.762 451 L CB -0.740 41.340 42.059 0.034 0.000 0.889 451 L HN 0.124 nan 8.230 nan 0.000 0.433 452 L N -0.486 120.837 121.223 0.168 0.000 2.129 452 L HA -0.256 4.084 4.340 -0.001 0.000 0.212 452 L C 2.552 179.532 176.870 0.182 0.000 1.087 452 L CA 1.315 56.309 54.840 0.258 0.000 0.757 452 L CB -0.686 41.524 42.059 0.252 0.000 0.896 452 L HN 0.358 nan 8.230 nan 0.000 0.434 453 E N 0.726 120.889 120.200 -0.061 0.000 2.049 453 E HA -0.224 4.126 4.350 -0.001 0.000 0.198 453 E C 1.442 177.657 176.600 -0.641 0.000 1.007 453 E CA 1.378 57.392 56.400 -0.644 0.000 0.809 453 E CB 0.210 29.751 29.700 -0.265 0.000 0.749 453 E HN 0.208 nan 8.360 nan 0.000 0.450 454 K N 0.746 120.989 120.400 -0.261 0.000 2.469 454 K HA 0.049 4.369 4.320 -0.001 0.000 0.201 454 K C -0.688 175.861 176.600 -0.086 0.000 1.028 454 K CA 0.251 56.427 56.287 -0.186 0.000 1.170 454 K CB 0.465 32.905 32.500 -0.100 0.000 0.874 454 K HN 0.150 nan 8.250 nan 0.000 0.507 455 D N 0.205 120.579 120.400 -0.043 0.000 2.942 455 D HA -0.209 4.431 4.640 -0.001 0.000 0.251 455 D C -0.973 175.420 176.300 0.154 0.000 1.054 455 D CA 0.651 54.692 54.000 0.069 0.000 0.826 455 D CB -1.919 38.898 40.800 0.029 0.000 1.044 455 D HN 0.343 nan 8.370 nan 0.000 0.429 456 Y N 0.611 120.946 120.300 0.057 0.000 2.468 456 Y HA 0.712 5.262 4.550 -0.001 0.000 0.342 456 Y C -0.286 175.660 175.900 0.077 0.000 1.021 456 Y CA -0.431 57.706 58.100 0.062 0.000 1.079 456 Y CB 1.070 39.559 38.460 0.048 0.000 1.226 456 Y HN -0.043 nan 8.280 nan 0.000 0.460 457 R N 4.817 124.830 120.500 -0.812 0.000 2.764 457 R HA 0.375 4.714 4.340 -0.001 0.000 0.270 457 R C -0.896 174.922 176.300 -0.804 0.000 1.014 457 R CA -1.124 54.591 56.100 -0.641 0.000 0.904 457 R CB 1.552 31.737 30.300 -0.191 0.000 1.236 457 R HN 0.802 nan 8.270 nan 0.000 0.466 458 M N 1.755 120.932 119.600 -0.705 0.000 2.247 458 M HA 0.009 4.489 4.480 -0.001 0.000 0.318 458 M C 0.973 177.321 176.300 0.081 0.000 1.054 458 M CA 0.870 55.911 55.300 -0.432 0.000 1.117 458 M CB -0.123 32.073 32.600 -0.672 0.000 1.515 458 M HN 0.462 nan 8.290 nan 0.000 0.442 459 E N 1.953 122.264 120.200 0.185 0.000 2.250 459 E HA 0.351 4.701 4.350 -0.001 0.000 0.269 459 E C -0.494 176.184 176.600 0.129 0.000 1.018 459 E CA -0.934 55.584 56.400 0.197 0.000 0.873 459 E CB 1.230 30.980 29.700 0.082 0.000 1.134 459 E HN 0.579 nan 8.360 nan 0.000 0.403 460 R N 1.936 122.091 120.500 -0.575 0.000 2.537 460 R HA 0.055 4.395 4.340 -0.001 0.000 0.281 460 R C -2.079 174.000 176.300 -0.368 0.000 0.988 460 R CA -0.711 54.745 56.100 -1.073 0.000 1.077 460 R CB 0.021 29.464 30.300 -1.428 0.000 0.932 460 R HN 0.387 nan 8.270 nan 0.000 0.409 461 P HA 0.169 nan 4.420 nan 0.000 0.282 461 P C -1.102 176.066 177.300 -0.220 0.000 1.249 461 P CA -0.078 62.846 63.100 -0.293 0.000 0.806 461 P CB 1.063 32.449 31.700 -0.522 0.000 0.984 462 E N 1.256 121.358 120.200 -0.163 0.000 2.606 462 E HA 0.331 4.681 4.350 -0.001 0.000 0.248 462 E C 1.315 177.863 176.600 -0.086 0.000 1.005 462 E CA 0.454 56.788 56.400 -0.109 0.000 0.946 462 E CB -1.411 28.243 29.700 -0.077 0.000 0.928 462 E HN 0.866 nan 8.360 nan 0.000 0.494 463 G N 0.873 109.627 108.800 -0.076 0.000 2.284 463 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.216 463 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.216 463 G C 1.127 175.995 174.900 -0.054 0.000 1.009 463 G CA 0.388 45.462 45.100 -0.045 0.000 0.625 463 G HN 1.875 nan 8.290 nan 0.000 0.501 464 C N 4.954 124.200 119.300 -0.090 0.000 2.633 464 C HA 0.570 5.030 4.460 -0.001 0.000 0.415 464 C C -0.882 174.077 174.990 -0.051 0.000 1.393 464 C CA -1.177 57.796 59.018 -0.075 0.000 1.700 464 C CB -0.012 27.669 27.740 -0.099 0.000 2.541 464 C HN 0.449 nan 8.230 nan 0.000 0.603 465 P HA 0.239 nan 4.420 nan 0.000 0.269 465 P C 0.716 178.021 177.300 0.007 0.000 1.215 465 P CA 0.898 63.994 63.100 -0.006 0.000 0.780 465 P CB 0.360 32.065 31.700 0.009 0.000 0.898 466 E N 2.629 122.831 120.200 0.003 0.000 2.110 466 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 466 E C 1.666 178.287 176.600 0.035 0.000 0.988 466 E CA 1.414 57.831 56.400 0.028 0.000 0.804 466 E CB -0.852 28.854 29.700 0.010 0.000 0.745 466 E HN 0.385 nan 8.360 nan 0.000 0.458 467 K N -0.068 120.328 120.400 -0.007 0.000 2.155 467 K HA 0.020 4.340 4.320 -0.001 0.000 0.203 467 K C 2.286 178.837 176.600 -0.082 0.000 1.052 467 K CA 1.043 57.300 56.287 -0.051 0.000 0.948 467 K CB -0.166 32.293 32.500 -0.069 0.000 0.728 467 K HN 0.362 nan 8.250 nan 0.000 0.448 468 V N 0.532 120.425 119.914 -0.035 0.000 2.270 468 V HA -0.252 3.868 4.120 -0.001 0.000 0.245 468 V C 2.143 178.216 176.094 -0.035 0.000 1.043 468 V CA 1.581 63.865 62.300 -0.027 0.000 1.014 468 V CB -0.623 31.232 31.823 0.052 0.000 0.645 468 V HN 0.171 nan 8.190 nan 0.000 0.447 469 Y N 1.518 121.745 120.300 -0.120 0.000 2.114 469 Y HA -0.301 4.249 4.550 -0.001 0.000 0.282 469 Y C 2.543 178.343 175.900 -0.168 0.000 1.165 469 Y CA 2.187 60.202 58.100 -0.141 0.000 1.148 469 Y CB -0.431 37.976 38.460 -0.088 0.000 0.972 469 Y HN 0.416 nan 8.280 nan 0.000 0.504 470 E N -0.521 119.616 120.200 -0.105 0.000 2.130 470 E HA -0.268 4.081 4.350 -0.001 0.000 0.196 470 E C 2.030 178.468 176.600 -0.270 0.000 0.998 470 E CA 1.361 57.652 56.400 -0.183 0.000 0.806 470 E CB -0.436 29.208 29.700 -0.093 0.000 0.738 470 E HN 0.361 nan 8.360 nan 0.000 0.459 471 L N 0.564 121.634 121.223 -0.253 0.000 1.994 471 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 471 L C 2.220 178.857 176.870 -0.390 0.000 1.071 471 L CA 1.743 56.429 54.840 -0.257 0.000 0.745 471 L CB -0.420 41.513 42.059 -0.211 0.000 0.892 471 L HN 0.189 nan 8.230 nan 0.000 0.431 472 M N -1.411 117.850 119.600 -0.565 0.000 2.088 472 M HA -0.281 4.199 4.480 -0.001 0.000 0.256 472 M C 2.295 177.881 176.300 -1.189 0.000 1.071 472 M CA 1.560 56.222 55.300 -1.062 0.000 1.097 472 M CB -0.761 31.046 32.600 -1.321 0.000 1.315 472 M HN 0.147 nan 8.290 nan 0.000 0.406 473 R N 0.618 120.611 120.500 -0.845 0.000 2.094 473 R HA -0.099 4.240 4.340 -0.001 0.000 0.239 473 R C 2.360 178.481 176.300 -0.298 0.000 1.137 473 R CA 1.942 57.758 56.100 -0.473 0.000 0.943 473 R CB -1.588 28.489 30.300 -0.372 0.000 0.850 473 R HN 0.531 nan 8.270 nan 0.000 0.433 474 A N 0.101 122.753 122.820 -0.279 0.000 1.978 474 A HA -0.193 4.127 4.320 -0.001 0.000 0.220 474 A C 2.627 180.119 177.584 -0.153 0.000 1.170 474 A CA 1.732 53.670 52.037 -0.165 0.000 0.636 474 A CB -0.820 18.093 19.000 -0.145 0.000 0.810 474 A HN 0.432 nan 8.150 nan 0.000 0.448 475 C N -2.671 116.457 119.300 -0.286 0.000 2.457 475 C HA -0.045 4.414 4.460 -0.001 0.000 0.278 475 C C 1.845 176.755 174.990 -0.134 0.000 1.309 475 C CA -0.066 58.812 59.018 -0.233 0.000 1.735 475 C CB -1.328 26.179 27.740 -0.388 0.000 1.992 475 C HN 0.839 nan 8.230 nan 0.000 0.493 476 W N 1.292 122.357 121.300 -0.392 0.000 3.377 476 W HA 0.204 4.864 4.660 -0.001 0.000 0.277 476 W C 0.770 177.263 176.519 -0.044 0.000 1.311 476 W CA -0.187 56.748 57.345 -0.683 0.000 1.703 476 W CB -1.159 27.818 29.460 -0.805 0.000 1.095 476 W HN 0.457 nan 8.180 nan 0.000 0.715 477 Q N 0.166 120.117 119.800 0.251 0.000 2.315 477 Q HA -0.162 4.178 4.340 -0.001 0.000 0.289 477 Q C 1.481 177.729 176.000 0.413 0.000 1.044 477 Q CA 0.286 56.260 55.803 0.285 0.000 0.920 477 Q CB 0.835 29.669 28.738 0.160 0.000 1.214 477 Q HN 0.330 nan 8.270 nan 0.000 0.392 478 W N 3.479 124.905 121.300 0.210 0.000 2.350 478 W HA -0.159 4.501 4.660 -0.001 0.000 0.289 478 W C 0.124 176.679 176.519 0.059 0.000 1.215 478 W CA 0.963 58.381 57.345 0.122 0.000 1.236 478 W CB 0.306 29.794 29.460 0.047 0.000 1.130 478 W HN 0.578 nan 8.180 nan 0.000 0.541 479 N N 0.939 119.753 118.700 0.191 0.000 2.439 479 N HA 0.133 4.873 4.740 -0.001 0.000 0.249 479 N C -1.526 174.004 175.510 0.033 0.000 1.003 479 N CA -2.049 51.048 53.050 0.079 0.000 0.942 479 N CB 1.317 39.875 38.487 0.118 0.000 1.115 479 N HN -0.235 nan 8.380 nan 0.000 0.505 480 P HA -0.242 nan 4.420 nan 0.000 0.216 480 P C 1.117 178.416 177.300 -0.001 0.000 1.157 480 P CA 1.477 64.566 63.100 -0.018 0.000 0.880 480 P CB -0.005 31.657 31.700 -0.063 0.000 0.791 481 S N -1.448 114.249 115.700 -0.005 0.000 2.500 481 S HA -0.145 4.324 4.470 -0.001 0.000 0.239 481 S C 1.554 176.157 174.600 0.006 0.000 0.989 481 S CA 1.240 59.439 58.200 -0.002 0.000 0.951 481 S CB -0.955 62.244 63.200 -0.002 0.000 0.759 481 S HN 0.035 nan 8.310 nan 0.000 0.523 482 D N 1.290 121.702 120.400 0.020 0.000 2.216 482 D HA 0.091 4.730 4.640 -0.001 0.000 0.208 482 D C 0.695 177.000 176.300 0.008 0.000 0.960 482 D CA 0.311 54.325 54.000 0.023 0.000 0.861 482 D CB -0.178 40.652 40.800 0.050 0.000 0.985 482 D HN 0.506 nan 8.370 nan 0.000 0.493 483 R N 2.202 122.710 120.500 0.012 0.000 2.583 483 R HA 0.061 4.400 4.340 -0.001 0.000 0.274 483 R C -2.152 174.112 176.300 -0.061 0.000 0.998 483 R CA -0.643 55.446 56.100 -0.018 0.000 1.081 483 R CB -0.406 29.895 30.300 0.001 0.000 0.940 483 R HN 0.128 nan 8.270 nan 0.000 0.413 484 P HA 0.001 nan 4.420 nan 0.000 0.274 484 P C -0.433 176.773 177.300 -0.156 0.000 1.231 484 P CA -0.372 62.672 63.100 -0.093 0.000 0.790 484 P CB 0.910 32.559 31.700 -0.085 0.000 0.951 485 S N 0.987 116.621 115.700 -0.109 0.000 2.600 485 S HA 0.202 4.672 4.470 -0.001 0.000 0.265 485 S C 1.092 175.611 174.600 -0.135 0.000 1.325 485 S CA -0.324 57.803 58.200 -0.122 0.000 1.002 485 S CB -0.206 62.986 63.200 -0.014 0.000 0.921 485 S HN 0.315 nan 8.310 nan 0.000 0.554 486 F N 0.737 120.678 119.950 -0.015 0.000 2.186 486 F HA -0.017 4.510 4.527 -0.001 0.000 0.299 486 F C 2.811 178.619 175.800 0.014 0.000 1.090 486 F CA 1.146 59.114 58.000 -0.053 0.000 1.307 486 F CB -0.734 38.201 39.000 -0.108 0.000 1.019 486 F HN 0.765 nan 8.300 nan 0.000 0.489 487 A N 0.208 123.144 122.820 0.194 0.000 1.948 487 A HA -0.253 4.067 4.320 -0.001 0.000 0.220 487 A C 2.051 179.723 177.584 0.147 0.000 1.177 487 A CA 2.133 54.264 52.037 0.157 0.000 0.636 487 A CB -0.701 18.364 19.000 0.107 0.000 0.815 487 A HN 0.476 nan 8.150 nan 0.000 0.449 488 E N -0.813 119.442 120.200 0.092 0.000 2.112 488 E HA -0.065 4.285 4.350 -0.001 0.000 0.190 488 E C 1.829 178.473 176.600 0.074 0.000 0.979 488 E CA 0.968 57.402 56.400 0.056 0.000 0.814 488 E CB -0.226 29.479 29.700 0.008 0.000 0.762 488 E HN 0.680 nan 8.360 nan 0.000 0.460 489 I N 0.656 121.293 120.570 0.111 0.000 2.315 489 I HA -0.247 3.923 4.170 -0.001 0.000 0.248 489 I C 2.465 178.809 176.117 0.379 0.000 1.117 489 I CA 1.251 62.671 61.300 0.200 0.000 1.404 489 I CB -0.181 37.939 38.000 0.200 0.000 1.071 489 I HN 0.106 nan 8.210 nan 0.000 0.419 490 H N 0.329 119.543 119.070 0.240 0.000 2.395 490 H HA -0.130 4.426 4.556 -0.001 0.000 0.299 490 H C 2.210 177.662 175.328 0.207 0.000 1.070 490 H CA 1.616 57.813 56.048 0.248 0.000 1.356 490 H CB 0.069 29.912 29.762 0.136 0.000 1.401 490 H HN 0.285 nan 8.280 nan 0.000 0.524 491 Q N -0.488 119.372 119.800 0.100 0.000 2.170 491 Q HA -0.126 4.213 4.340 -0.001 0.000 0.203 491 Q C 2.195 178.179 176.000 -0.026 0.000 0.976 491 Q CA 1.242 57.055 55.803 0.016 0.000 0.858 491 Q CB -0.128 28.640 28.738 0.050 0.000 0.907 491 Q HN 0.617 nan 8.270 nan 0.000 0.433 492 A N -0.486 122.309 122.820 -0.041 0.000 1.930 492 A HA -0.092 4.228 4.320 -0.001 0.000 0.215 492 A C 1.592 179.054 177.584 -0.203 0.000 1.176 492 A CA 0.695 52.642 52.037 -0.150 0.000 0.632 492 A CB -0.553 18.300 19.000 -0.245 0.000 0.819 492 A HN 0.383 nan 8.150 nan 0.000 0.445 493 F N 0.033 119.979 119.950 -0.008 0.000 2.084 493 F HA -0.084 4.442 4.527 -0.001 0.000 0.296 493 F C 2.329 178.140 175.800 0.018 0.000 1.111 493 F CA 1.644 59.656 58.000 0.020 0.000 1.224 493 F CB -0.629 38.394 39.000 0.038 0.000 0.991 493 F HN 0.258 nan 8.300 nan 0.000 0.471 494 E N 0.310 120.550 120.200 0.068 0.000 2.086 494 E HA -0.237 4.112 4.350 -0.001 0.000 0.205 494 E C 2.061 178.720 176.600 0.098 0.000 1.027 494 E CA 2.554 58.982 56.400 0.048 0.000 0.830 494 E CB -0.772 28.871 29.700 -0.095 0.000 0.751 494 E HN 0.285 nan 8.360 nan 0.000 0.456 495 T N 0.118 114.693 114.554 0.036 0.000 2.833 495 T HA -0.119 4.231 4.350 -0.001 0.000 0.269 495 T C 1.874 176.589 174.700 0.025 0.000 1.054 495 T CA 1.592 63.702 62.100 0.017 0.000 1.135 495 T CB -0.176 68.682 68.868 -0.016 0.000 0.869 495 T HN 0.194 nan 8.240 nan 0.000 0.466 496 M N -0.304 119.326 119.600 0.051 0.000 2.193 496 M HA 0.126 4.605 4.480 -0.001 0.000 0.265 496 M C 2.034 178.408 176.300 0.124 0.000 1.071 496 M CA 1.210 56.548 55.300 0.064 0.000 1.140 496 M CB -0.317 32.316 32.600 0.054 0.000 1.369 496 M HN 0.208 nan 8.290 nan 0.000 0.423 497 F N 1.512 121.512 119.950 0.083 0.000 2.293 497 F HA -0.169 4.357 4.527 -0.001 0.000 0.300 497 F C 2.390 178.213 175.800 0.039 0.000 1.086 497 F CA 1.374 59.426 58.000 0.087 0.000 1.375 497 F CB -0.102 38.982 39.000 0.140 0.000 1.045 497 F HN 0.097 nan 8.300 nan 0.000 0.516 498 Q N 0.440 120.210 119.800 -0.052 0.000 2.137 498 Q HA -0.110 4.230 4.340 -0.001 0.000 0.198 498 Q C 2.026 177.937 176.000 -0.149 0.000 0.960 498 Q CA 1.373 57.094 55.803 -0.137 0.000 0.847 498 Q CB -0.513 28.216 28.738 -0.015 0.000 0.915 498 Q HN 0.564 nan 8.270 nan 0.000 0.448 499 E N 0.674 120.820 120.200 -0.090 0.000 2.268 499 E HA -0.084 4.266 4.350 -0.001 0.000 0.195 499 E C 1.518 178.057 176.600 -0.101 0.000 0.995 499 E CA 1.105 57.459 56.400 -0.076 0.000 0.836 499 E CB 0.111 29.786 29.700 -0.042 0.000 0.763 499 E HN 0.253 nan 8.360 nan 0.000 0.491 500 S N -0.963 114.646 115.700 -0.151 0.000 2.539 500 S HA 0.137 4.607 4.470 -0.001 0.000 0.221 500 S C 0.914 175.374 174.600 -0.233 0.000 0.987 500 S CA 0.300 58.410 58.200 -0.149 0.000 0.929 500 S CB 0.504 63.653 63.200 -0.086 0.000 0.832 500 S HN 0.194 nan 8.310 nan 0.000 0.492 501 S N -0.066 115.433 115.700 -0.334 0.000 5.078 501 S HA 0.725 5.195 4.470 -0.001 0.000 0.180 501 S C -0.189 174.234 174.600 -0.295 0.000 1.330 501 S CA 0.247 58.243 58.200 -0.340 0.000 0.972 501 S CB -0.013 62.895 63.200 -0.488 0.000 2.034 501 S HN 1.642 nan 8.310 nan 0.000 0.615 502 I N 0.000 120.360 120.570 -0.349 0.000 2.984 502 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 502 I CA 0.000 nan 61.300 nan 0.000 1.566 502 I CB 0.000 nan 38.000 nan 0.000 1.214 502 I HN 0.000 nan 8.210 nan 0.000 0.494