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 1fll_1_B DATA FIRST_RESID 300 DATA SEQUENCE LESVDKSAGQ VARNTGLLES QLSRHDQMLS VHDIRLADMD LRFQVLETAS DATA SEQUENCE YNGVLIWKIR DYKRRKQEAV MGKTLSLYSQ PFYTGYFGYK MCARVYLNGD DATA SEQUENCE GMGKGTHLSL FFVIMRGEYD ALLPWPFKQK VTLMLMDQGS SRRHLGDAFK DATA SEQUENCE PDPNSSSFKK PTGEMNIASG CPVFVAQTVL ENGTYIKDDT IFIKVIVDTS DATA SEQUENCE DLPDP 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 300 L HA 0.000 nan 4.340 nan 0.000 0.249 300 L C 0.000 176.871 176.870 0.001 0.000 1.165 300 L CA 0.000 54.841 54.840 0.001 0.000 0.813 300 L CB 0.000 42.060 42.059 0.001 0.000 0.961 301 E N -0.428 119.773 120.200 0.001 0.000 2.684 301 E HA 0.039 4.389 4.350 0.000 0.000 0.204 301 E C 1.629 178.229 176.600 0.001 0.000 0.900 301 E CA 0.883 57.283 56.400 0.001 0.000 1.481 301 E CB 0.506 30.207 29.700 0.001 0.000 1.468 301 E HN 0.078 nan 8.360 nan 0.000 0.778 302 S N 0.386 116.087 115.700 0.001 0.000 2.395 302 S HA -0.075 4.395 4.470 0.000 0.000 0.225 302 S C 2.012 176.613 174.600 0.001 0.000 1.027 302 S CA 1.121 59.321 58.200 0.001 0.000 0.965 302 S CB -0.158 63.043 63.200 0.001 0.000 0.812 302 S HN 0.323 nan 8.310 nan 0.000 0.482 303 V N 0.345 120.260 119.914 0.001 0.000 3.284 303 V HA -0.083 4.037 4.120 0.000 0.000 0.273 303 V C 1.865 177.960 176.094 0.002 0.000 1.178 303 V CA 1.925 64.225 62.300 0.002 0.000 1.177 303 V CB -1.005 30.819 31.823 0.002 0.000 0.793 303 V HN 0.456 nan 8.190 nan 0.000 0.536 304 D N 1.258 121.659 120.400 0.002 0.000 2.117 304 D HA -0.178 4.462 4.640 0.000 0.000 0.198 304 D C 1.990 178.291 176.300 0.002 0.000 0.982 304 D CA 1.803 55.804 54.000 0.002 0.000 0.828 304 D CB 0.408 41.209 40.800 0.002 0.000 0.967 304 D HN 0.571 nan 8.370 nan 0.000 0.464 305 K N -0.777 119.624 120.400 0.002 0.000 2.511 305 K HA 0.226 4.546 4.320 0.000 0.000 0.209 305 K C 1.638 178.239 176.600 0.002 0.000 1.301 305 K CA 0.167 56.455 56.287 0.002 0.000 0.967 305 K CB 0.203 32.705 32.500 0.002 0.000 1.109 305 K HN -0.197 nan 8.250 nan 0.000 0.561 306 S N -0.283 115.418 115.700 0.002 0.000 2.446 306 S HA 0.186 4.656 4.470 0.000 0.000 0.225 306 S C 1.363 175.964 174.600 0.002 0.000 1.016 306 S CA 0.863 59.064 58.200 0.002 0.000 0.943 306 S CB 0.375 63.576 63.200 0.002 0.000 0.786 306 S HN 0.427 nan 8.310 nan 0.000 0.508 307 A N 0.349 123.170 122.820 0.002 0.000 2.456 307 A HA 0.518 4.838 4.320 0.000 0.000 0.237 307 A C 1.375 178.961 177.584 0.002 0.000 1.217 307 A CA 0.279 52.318 52.037 0.002 0.000 0.962 307 A CB 0.094 19.095 19.000 0.002 0.000 1.079 307 A HN 0.373 nan 8.150 nan 0.000 0.536 308 G N -0.092 108.709 108.800 0.002 0.000 3.709 308 G HA2 0.334 4.294 3.960 0.000 0.000 0.272 308 G HA3 0.334 4.294 3.960 0.000 0.000 0.272 308 G C 0.260 175.162 174.900 0.003 0.000 1.259 308 G CA -0.113 44.988 45.100 0.002 0.000 1.512 308 G HN 0.264 nan 8.290 nan 0.000 0.625 309 Q N 0.650 120.451 119.800 0.003 0.000 3.170 309 Q HA 0.264 4.604 4.340 0.000 0.000 0.346 309 Q C 1.640 177.642 176.000 0.004 0.000 1.333 309 Q CA -0.192 55.612 55.803 0.003 0.000 0.958 309 Q CB 0.245 28.985 28.738 0.003 0.000 1.600 309 Q HN 0.387 nan 8.270 nan 0.000 0.482 310 V N -3.108 116.808 119.914 0.004 0.000 2.436 310 V HA 0.194 4.314 4.120 0.000 0.000 0.240 310 V C 1.748 177.845 176.094 0.005 0.000 1.040 310 V CA 1.070 63.372 62.300 0.004 0.000 1.052 310 V CB -0.871 30.954 31.823 0.004 0.000 0.707 310 V HN 0.336 nan 8.190 nan 0.000 0.469 311 A N 0.216 123.039 122.820 0.005 0.000 2.225 311 A HA -0.030 4.290 4.320 0.000 0.000 0.215 311 A C 2.253 179.841 177.584 0.006 0.000 1.164 311 A CA 1.083 53.123 52.037 0.005 0.000 0.710 311 A CB -0.518 18.485 19.000 0.004 0.000 0.780 311 A HN 0.488 nan 8.150 nan 0.000 0.473 312 R N 0.154 120.657 120.500 0.005 0.000 2.062 312 R HA -0.048 4.293 4.340 0.000 0.000 0.226 312 R C 1.561 177.865 176.300 0.007 0.000 1.125 312 R CA 1.507 57.610 56.100 0.005 0.000 0.966 312 R CB -0.949 29.353 30.300 0.004 0.000 0.861 312 R HN 0.632 nan 8.270 nan 0.000 0.433 313 N N 0.133 118.837 118.700 0.007 0.000 2.069 313 N HA -0.129 4.611 4.740 0.000 0.000 0.191 313 N C 1.676 177.193 175.510 0.011 0.000 1.031 313 N CA 2.233 55.289 53.050 0.009 0.000 0.852 313 N CB -0.683 37.809 38.487 0.008 0.000 1.018 313 N HN 0.184 nan 8.380 nan 0.000 0.423 314 T N -0.291 114.269 114.554 0.010 0.000 2.652 314 T HA -0.130 4.220 4.350 0.000 0.000 0.267 314 T C 2.089 176.796 174.700 0.012 0.000 1.039 314 T CA 1.477 63.583 62.100 0.011 0.000 1.153 314 T CB -1.235 67.638 68.868 0.009 0.000 0.863 314 T HN 0.416 nan 8.240 nan 0.000 0.428 315 G N 2.690 111.496 108.800 0.009 0.000 2.649 315 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 315 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 315 G C 1.374 176.279 174.900 0.009 0.000 1.189 315 G CA 1.064 46.168 45.100 0.008 0.000 0.777 315 G HN 0.364 nan 8.290 nan 0.000 0.602 316 L N -0.015 121.214 121.223 0.010 0.000 2.093 316 L HA 0.034 4.374 4.340 0.000 0.000 0.208 316 L C 2.973 179.856 176.870 0.021 0.000 1.085 316 L CA 0.774 55.622 54.840 0.012 0.000 0.755 316 L CB -1.311 40.755 42.059 0.012 0.000 0.904 316 L HN 0.147 nan 8.230 nan 0.000 0.435 317 L N 0.266 121.504 121.223 0.024 0.000 1.948 317 L HA -0.202 4.138 4.340 0.000 0.000 0.212 317 L C 2.613 179.506 176.870 0.039 0.000 1.074 317 L CA 1.698 56.558 54.840 0.034 0.000 0.753 317 L CB -1.247 40.827 42.059 0.025 0.000 0.888 317 L HN 0.336 nan 8.230 nan 0.000 0.432 318 E N -0.164 120.052 120.200 0.027 0.000 2.114 318 E HA -0.241 4.110 4.350 0.000 0.000 0.199 318 E C 2.115 178.731 176.600 0.028 0.000 1.008 318 E CA 1.796 58.211 56.400 0.026 0.000 0.810 318 E CB -0.135 29.575 29.700 0.017 0.000 0.739 318 E HN 0.621 nan 8.360 nan 0.000 0.456 319 S N 1.172 116.884 115.700 0.019 0.000 2.343 319 S HA -0.213 4.257 4.470 0.000 0.000 0.212 319 S C 2.040 176.639 174.600 -0.002 0.000 1.033 319 S CA 0.662 58.867 58.200 0.007 0.000 1.004 319 S CB -0.427 62.773 63.200 -0.000 0.000 0.977 319 S HN 0.056 nan 8.310 nan 0.000 0.427 320 Q N 1.159 120.956 119.800 -0.005 0.000 2.217 320 Q HA -0.046 4.294 4.340 0.000 0.000 0.209 320 Q C 2.214 178.206 176.000 -0.014 0.000 0.988 320 Q CA 1.299 57.069 55.803 -0.054 0.000 0.878 320 Q CB -0.907 27.829 28.738 -0.003 0.000 0.909 320 Q HN 0.622 nan 8.270 nan 0.000 0.424 321 L N -0.203 121.102 121.223 0.136 0.000 1.990 321 L HA -0.251 4.090 4.340 0.000 0.000 0.213 321 L C 2.526 179.489 176.870 0.154 0.000 1.072 321 L CA 1.678 56.661 54.840 0.238 0.000 0.755 321 L CB -0.471 41.656 42.059 0.113 0.000 0.889 321 L HN 0.201 nan 8.230 nan 0.000 0.432 322 S N -0.686 115.049 115.700 0.058 0.000 2.399 322 S HA -0.245 4.225 4.470 0.000 0.000 0.231 322 S C 2.127 176.728 174.600 0.003 0.000 1.022 322 S CA 1.264 59.483 58.200 0.032 0.000 0.983 322 S CB -0.263 62.945 63.200 0.014 0.000 0.803 322 S HN 0.324 nan 8.310 nan 0.000 0.480 323 R N -0.604 119.856 120.500 -0.067 0.000 2.193 323 R HA -0.087 4.253 4.340 0.000 0.000 0.229 323 R C 1.936 178.153 176.300 -0.139 0.000 1.110 323 R CA 1.451 57.474 56.100 -0.127 0.000 0.988 323 R CB -0.241 29.935 30.300 -0.207 0.000 0.871 323 R HN 0.561 nan 8.270 nan 0.000 0.458 324 H N -0.293 118.776 119.070 -0.002 0.000 2.384 324 H HA -0.024 4.532 4.556 0.000 0.000 0.300 324 H C 1.453 176.773 175.328 -0.013 0.000 1.057 324 H CA 0.871 56.912 56.048 -0.012 0.000 1.370 324 H CB 0.001 29.754 29.762 -0.015 0.000 1.417 324 H HN 0.233 nan 8.280 nan 0.000 0.527 325 D N 0.982 121.454 120.400 0.121 0.000 2.182 325 D HA -0.128 4.512 4.640 0.000 0.000 0.201 325 D C 1.944 178.271 176.300 0.044 0.000 0.986 325 D CA 1.082 55.121 54.000 0.065 0.000 0.847 325 D CB 0.238 41.067 40.800 0.049 0.000 0.942 325 D HN 0.567 nan 8.370 nan 0.000 0.467 326 Q N -0.576 119.245 119.800 0.036 0.000 2.084 326 Q HA 0.098 4.438 4.340 0.000 0.000 0.194 326 Q C 2.317 178.348 176.000 0.052 0.000 0.969 326 Q CA 0.224 56.047 55.803 0.034 0.000 0.829 326 Q CB 0.009 28.758 28.738 0.019 0.000 0.904 326 Q HN 0.168 nan 8.270 nan 0.000 0.464 327 M N 0.796 120.426 119.600 0.050 0.000 2.195 327 M HA -0.184 4.296 4.480 0.000 0.000 0.260 327 M C 2.038 178.384 176.300 0.077 0.000 1.066 327 M CA 1.352 56.704 55.300 0.088 0.000 1.089 327 M CB -0.121 32.518 32.600 0.066 0.000 1.377 327 M HN 0.275 nan 8.290 nan 0.000 0.411 328 L N -1.414 119.810 121.223 0.002 0.000 2.005 328 L HA -0.155 4.185 4.340 0.000 0.000 0.207 328 L C 2.059 178.947 176.870 0.029 0.000 1.072 328 L CA 0.953 55.744 54.840 -0.081 0.000 0.744 328 L CB -0.655 41.377 42.059 -0.046 0.000 0.895 328 L HN 0.181 nan 8.230 nan 0.000 0.433 329 S N -0.623 115.111 115.700 0.057 0.000 3.237 329 S HA 0.031 4.501 4.470 0.000 0.000 0.255 329 S C 0.752 175.416 174.600 0.105 0.000 1.127 329 S CA 0.015 58.257 58.200 0.070 0.000 1.254 329 S CB -0.495 62.733 63.200 0.047 0.000 1.022 329 S HN 0.215 nan 8.310 nan 0.000 0.477 330 V N 0.302 120.337 119.914 0.200 0.000 3.400 330 V HA 0.216 4.336 4.120 0.000 0.000 0.281 330 V C 1.127 177.335 176.094 0.191 0.000 1.617 330 V CA -0.062 62.354 62.300 0.194 0.000 1.044 330 V CB -0.235 31.709 31.823 0.202 0.000 0.858 330 V HN 0.663 nan 8.190 nan 0.000 0.425 331 H N -0.817 118.266 119.070 0.021 0.000 2.681 331 H HA 0.124 4.680 4.556 0.000 0.000 0.268 331 H C 1.310 176.652 175.328 0.024 0.000 0.967 331 H CA 0.473 56.535 56.048 0.023 0.000 1.233 331 H CB 0.843 30.620 29.762 0.025 0.000 1.445 331 H HN 0.296 nan 8.280 nan 0.000 0.494 332 D N 1.369 121.862 120.400 0.155 0.000 2.178 332 D HA -0.100 4.541 4.640 0.000 0.000 0.201 332 D C 2.030 178.372 176.300 0.071 0.000 0.980 332 D CA 0.936 54.989 54.000 0.089 0.000 0.842 332 D CB 0.283 41.120 40.800 0.062 0.000 0.948 332 D HN 0.431 nan 8.370 nan 0.000 0.472 333 I N 0.315 120.927 120.570 0.069 0.000 2.206 333 I HA -0.142 4.028 4.170 0.000 0.000 0.239 333 I C 2.554 178.689 176.117 0.029 0.000 1.078 333 I CA 0.306 61.632 61.300 0.043 0.000 1.367 333 I CB -0.232 37.789 38.000 0.036 0.000 1.078 333 I HN -0.202 nan 8.210 nan 0.000 0.413 334 R N 1.290 121.799 120.500 0.014 0.000 2.096 334 R HA -0.134 4.206 4.340 0.000 0.000 0.240 334 R C 2.259 178.563 176.300 0.007 0.000 1.139 334 R CA 1.668 57.752 56.100 -0.027 0.000 0.952 334 R CB -1.100 29.122 30.300 -0.130 0.000 0.854 334 R HN 0.387 nan 8.270 nan 0.000 0.436 335 L N -0.158 121.091 121.223 0.044 0.000 2.156 335 L HA -0.054 4.286 4.340 0.000 0.000 0.208 335 L C 2.579 179.486 176.870 0.061 0.000 1.095 335 L CA 1.009 55.887 54.840 0.064 0.000 0.770 335 L CB -0.624 41.487 42.059 0.086 0.000 0.914 335 L HN 0.124 nan 8.230 nan 0.000 0.439 336 A N 0.725 123.576 122.820 0.053 0.000 1.848 336 A HA -0.300 4.020 4.320 0.000 0.000 0.217 336 A C 2.004 179.615 177.584 0.045 0.000 1.220 336 A CA 2.338 54.403 52.037 0.046 0.000 0.645 336 A CB -0.919 18.104 19.000 0.039 0.000 0.842 336 A HN 0.425 nan 8.150 nan 0.000 0.451 337 D N -0.984 119.436 120.400 0.033 0.000 2.104 337 D HA -0.214 4.426 4.640 0.000 0.000 0.194 337 D C 1.851 178.172 176.300 0.034 0.000 0.994 337 D CA 1.912 55.927 54.000 0.026 0.000 0.830 337 D CB -0.411 40.395 40.800 0.011 0.000 0.959 337 D HN 0.407 nan 8.370 nan 0.000 0.452 338 M N 1.825 121.446 119.600 0.034 0.000 2.113 338 M HA -0.228 4.252 4.480 0.000 0.000 0.255 338 M C 1.550 177.913 176.300 0.105 0.000 1.073 338 M CA 1.733 57.058 55.300 0.041 0.000 1.091 338 M CB -0.661 31.969 32.600 0.050 0.000 1.309 338 M HN -0.113 nan 8.290 nan 0.000 0.407 339 D N -0.668 119.821 120.400 0.148 0.000 2.144 339 D HA -0.138 4.503 4.640 0.000 0.000 0.200 339 D C 2.034 178.447 176.300 0.188 0.000 0.978 339 D CA 1.054 55.188 54.000 0.223 0.000 0.833 339 D CB -0.081 40.798 40.800 0.132 0.000 0.961 339 D HN 0.417 nan 8.370 nan 0.000 0.470 340 L N 1.625 122.913 121.223 0.108 0.000 2.079 340 L HA -0.155 4.185 4.340 0.000 0.000 0.210 340 L C 2.396 179.312 176.870 0.078 0.000 1.081 340 L CA 1.415 56.302 54.840 0.079 0.000 0.752 340 L CB -0.777 41.311 42.059 0.048 0.000 0.896 340 L HN 0.049 nan 8.230 nan 0.000 0.433 341 R N -1.396 119.138 120.500 0.058 0.000 2.115 341 R HA -0.188 4.152 4.340 0.000 0.000 0.230 341 R C 2.318 178.636 176.300 0.031 0.000 1.111 341 R CA 1.174 57.278 56.100 0.007 0.000 0.976 341 R CB -0.337 29.928 30.300 -0.059 0.000 0.870 341 R HN 0.262 nan 8.270 nan 0.000 0.445 342 F N 1.118 121.074 119.950 0.010 0.000 2.000 342 F HA -0.346 4.181 4.527 0.000 0.000 0.296 342 F C 2.783 178.588 175.800 0.009 0.000 1.159 342 F CA 2.127 60.135 58.000 0.013 0.000 1.183 342 F CB -0.412 38.597 39.000 0.015 0.000 0.959 342 F HN 0.119 nan 8.300 nan 0.000 0.490 343 Q N 0.128 120.083 119.800 0.258 0.000 2.242 343 Q HA -0.234 4.106 4.340 0.000 0.000 0.211 343 Q C 1.837 177.886 176.000 0.082 0.000 0.992 343 Q CA 2.074 57.956 55.803 0.132 0.000 0.889 343 Q CB -0.199 28.593 28.738 0.090 0.000 0.913 343 Q HN 0.354 nan 8.270 nan 0.000 0.422 344 V N 0.210 120.162 119.914 0.064 0.000 2.453 344 V HA -0.189 3.931 4.120 0.000 0.000 0.247 344 V C 2.001 178.090 176.094 -0.008 0.000 1.048 344 V CA 1.260 63.564 62.300 0.008 0.000 1.049 344 V CB -0.414 31.404 31.823 -0.008 0.000 0.672 344 V HN 0.412 nan 8.190 nan 0.000 0.457 345 L N 0.194 121.437 121.223 0.033 0.000 2.270 345 L HA 0.082 4.422 4.340 0.000 0.000 0.210 345 L C 2.113 179.029 176.870 0.077 0.000 1.104 345 L CA 1.588 56.452 54.840 0.040 0.000 0.804 345 L CB -0.647 41.434 42.059 0.036 0.000 0.937 345 L HN 0.339 nan 8.230 nan 0.000 0.450 346 E N -1.123 119.143 120.200 0.110 0.000 2.482 346 E HA -0.065 4.285 4.350 0.000 0.000 0.196 346 E C 1.229 177.861 176.600 0.055 0.000 1.047 346 E CA 1.110 57.572 56.400 0.103 0.000 0.869 346 E CB 0.088 29.856 29.700 0.113 0.000 0.836 346 E HN 0.671 nan 8.360 nan 0.000 0.520 347 T N -2.435 112.132 114.554 0.021 0.000 2.971 347 T HA 0.370 4.720 4.350 0.000 0.000 0.252 347 T C 0.900 175.554 174.700 -0.076 0.000 1.022 347 T CA -0.030 62.064 62.100 -0.010 0.000 0.980 347 T CB 0.387 69.248 68.868 -0.011 0.000 1.044 347 T HN 0.071 nan 8.240 nan 0.000 0.501 348 A N 1.451 124.191 122.820 -0.133 0.000 2.448 348 A HA 0.613 4.933 4.320 0.000 0.000 0.239 348 A C 0.383 177.778 177.584 -0.315 0.000 1.080 348 A CA -0.181 51.652 52.037 -0.340 0.000 0.779 348 A CB 0.119 18.835 19.000 -0.473 0.000 1.026 348 A HN 0.461 nan 8.150 nan 0.000 0.499 349 S N -0.719 114.639 115.700 -0.570 0.000 2.546 349 S HA 0.655 5.126 4.470 0.000 0.000 0.274 349 S C -1.745 172.519 174.600 -0.560 0.000 1.121 349 S CA -0.483 57.533 58.200 -0.306 0.000 0.887 349 S CB 0.730 63.883 63.200 -0.077 0.000 1.094 349 S HN 0.613 nan 8.310 nan 0.000 0.474 350 Y N 3.177 123.337 120.300 -0.234 0.000 2.477 350 Y HA 0.363 4.913 4.550 0.000 0.000 0.340 350 Y C 0.513 176.340 175.900 -0.122 0.000 0.987 350 Y CA -0.868 57.101 58.100 -0.218 0.000 1.127 350 Y CB -0.360 37.821 38.460 -0.465 0.000 1.139 350 Y HN 0.829 nan 8.280 nan 0.000 0.637 351 N N -1.594 117.177 118.700 0.118 0.000 2.036 351 N HA 0.326 5.066 4.740 0.000 0.000 0.224 351 N C 1.089 176.697 175.510 0.164 0.000 1.381 351 N CA 0.215 53.349 53.050 0.139 0.000 0.746 351 N CB 0.855 39.417 38.487 0.125 0.000 1.213 351 N HN 0.334 nan 8.380 nan 0.000 0.524 352 G N -0.277 108.644 108.800 0.203 0.000 2.217 352 G HA2 -0.249 3.711 3.960 0.000 0.000 0.246 352 G HA3 -0.249 3.711 3.960 0.000 0.000 0.246 352 G C -0.195 175.025 174.900 0.533 0.000 0.990 352 G CA 0.273 45.571 45.100 0.330 0.000 0.627 352 G HN 0.296 nan 8.290 nan 0.000 0.522 353 V N 2.517 122.634 119.914 0.338 0.000 2.612 353 V HA 0.808 4.928 4.120 0.000 0.000 0.301 353 V C 0.182 176.315 176.094 0.065 0.000 1.046 353 V CA -0.635 61.755 62.300 0.150 0.000 0.946 353 V CB 1.925 33.793 31.823 0.075 0.000 1.003 353 V HN 0.593 nan 8.190 nan 0.000 0.459 354 L N 5.841 126.922 121.223 -0.236 0.000 2.482 354 L HA 0.554 4.894 4.340 0.000 0.000 0.269 354 L C -1.514 175.260 176.870 -0.160 0.000 0.967 354 L CA -0.217 54.434 54.840 -0.315 0.000 0.851 354 L CB 1.704 43.232 42.059 -0.885 0.000 1.242 354 L HN 0.430 nan 8.230 nan 0.000 0.404 355 I N 4.376 124.928 120.570 -0.030 0.000 2.359 355 I HA 0.304 4.474 4.170 0.000 0.000 0.294 355 I C -0.811 175.406 176.117 0.166 0.000 0.987 355 I CA -0.315 61.041 61.300 0.094 0.000 1.225 355 I CB 1.653 39.744 38.000 0.152 0.000 1.366 355 I HN 0.682 nan 8.210 nan 0.000 0.466 356 W N 7.602 128.892 121.300 -0.018 0.000 2.318 356 W HA 0.336 4.996 4.660 0.000 0.000 0.315 356 W C -0.207 176.212 176.519 -0.166 0.000 1.033 356 W CA -1.254 56.044 57.345 -0.078 0.000 1.275 356 W CB 0.925 30.329 29.460 -0.093 0.000 1.250 356 W HN 0.383 nan 8.180 nan 0.000 0.421 357 K N 7.906 128.337 120.400 0.053 0.000 2.299 357 K HA 0.350 4.670 4.320 0.000 0.000 0.268 357 K C -0.805 175.583 176.600 -0.353 0.000 1.075 357 K CA -0.288 55.712 56.287 -0.480 0.000 0.936 357 K CB 0.042 32.300 32.500 -0.403 0.000 1.228 357 K HN 0.524 nan 8.250 nan 0.000 0.454 358 I N 4.348 124.598 120.570 -0.534 0.000 2.321 358 I HA 0.338 4.508 4.170 0.000 0.000 0.291 358 I C 0.347 176.277 176.117 -0.312 0.000 0.998 358 I CA -0.662 60.357 61.300 -0.469 0.000 1.227 358 I CB 1.268 38.839 38.000 -0.715 0.000 1.368 358 I HN 0.354 nan 8.210 nan 0.000 0.466 359 R N 5.644 126.026 120.500 -0.198 0.000 2.637 359 R HA 0.215 4.555 4.340 0.000 0.000 0.291 359 R C -0.626 175.631 176.300 -0.073 0.000 0.963 359 R CA -0.287 55.743 56.100 -0.116 0.000 0.901 359 R CB 1.169 31.421 30.300 -0.080 0.000 1.160 359 R HN 0.760 nan 8.270 nan 0.000 0.457 360 D N 3.314 123.700 120.400 -0.024 0.000 2.832 360 D HA -0.198 4.442 4.640 0.000 0.000 0.235 360 D C 0.070 176.391 176.300 0.034 0.000 1.081 360 D CA 0.300 54.304 54.000 0.005 0.000 0.744 360 D CB -0.712 40.079 40.800 -0.014 0.000 1.086 360 D HN 0.684 nan 8.370 nan 0.000 0.438 361 Y N 0.925 121.175 120.300 -0.084 0.000 2.348 361 Y HA -0.267 4.283 4.550 0.000 0.000 0.285 361 Y C 2.000 177.863 175.900 -0.062 0.000 1.173 361 Y CA 1.960 60.009 58.100 -0.086 0.000 1.263 361 Y CB 0.145 38.561 38.460 -0.073 0.000 0.974 361 Y HN 0.130 nan 8.280 nan 0.000 0.547 362 K N 0.313 120.825 120.400 0.186 0.000 1.981 362 K HA -0.218 4.102 4.320 0.000 0.000 0.227 362 K C 2.128 178.770 176.600 0.070 0.000 1.030 362 K CA 1.941 58.295 56.287 0.111 0.000 1.042 362 K CB -0.814 31.716 32.500 0.050 0.000 0.749 362 K HN 0.294 nan 8.250 nan 0.000 0.445 363 R N 0.603 121.117 120.500 0.024 0.000 2.103 363 R HA -0.155 4.185 4.340 0.000 0.000 0.242 363 R C 2.348 178.630 176.300 -0.031 0.000 1.142 363 R CA 1.372 57.471 56.100 -0.002 0.000 0.960 363 R CB -0.353 29.940 30.300 -0.011 0.000 0.858 363 R HN 0.133 nan 8.270 nan 0.000 0.439 364 R N 1.228 121.691 120.500 -0.060 0.000 2.226 364 R HA -0.198 4.142 4.340 0.000 0.000 0.246 364 R C 1.754 177.937 176.300 -0.195 0.000 1.161 364 R CA 1.744 57.757 56.100 -0.145 0.000 0.997 364 R CB -0.090 30.086 30.300 -0.206 0.000 0.870 364 R HN 0.024 nan 8.270 nan 0.000 0.465 365 K N -1.226 119.106 120.400 -0.114 0.000 2.216 365 K HA 0.119 4.439 4.320 0.000 0.000 0.207 365 K C 1.747 178.339 176.600 -0.012 0.000 1.041 365 K CA 0.618 56.858 56.287 -0.079 0.000 0.966 365 K CB -0.157 32.419 32.500 0.128 0.000 0.955 365 K HN -0.086 nan 8.250 nan 0.000 0.468 366 Q N 1.222 121.033 119.800 0.019 0.000 2.234 366 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 366 Q C 1.557 177.554 176.000 -0.004 0.000 0.980 366 Q CA 1.580 57.391 55.803 0.014 0.000 0.869 366 Q CB 0.014 28.763 28.738 0.017 0.000 0.912 366 Q HN 0.506 nan 8.270 nan 0.000 0.436 367 E N -0.274 119.914 120.200 -0.020 0.000 2.208 367 E HA -0.099 4.251 4.350 0.000 0.000 0.193 367 E C 1.825 178.408 176.600 -0.027 0.000 0.988 367 E CA 0.674 57.058 56.400 -0.026 0.000 0.828 367 E CB 0.023 29.700 29.700 -0.039 0.000 0.763 367 E HN 0.299 nan 8.360 nan 0.000 0.478 368 A N 1.183 123.981 122.820 -0.036 0.000 1.832 368 A HA -0.135 4.185 4.320 0.000 0.000 0.214 368 A C 2.489 180.073 177.584 0.000 0.000 1.200 368 A CA 1.079 53.103 52.037 -0.023 0.000 0.610 368 A CB -0.926 18.055 19.000 -0.032 0.000 0.842 368 A HN 0.089 nan 8.150 nan 0.000 0.444 369 V N 0.174 120.090 119.914 0.003 0.000 2.220 369 V HA -0.428 3.692 4.120 0.000 0.000 0.250 369 V C 2.640 178.738 176.094 0.008 0.000 1.053 369 V CA 2.742 65.048 62.300 0.010 0.000 1.019 369 V CB -0.747 31.084 31.823 0.013 0.000 0.646 369 V HN 0.644 nan 8.190 nan 0.000 0.455 370 M N -0.373 119.230 119.600 0.004 0.000 2.419 370 M HA -0.084 4.396 4.480 0.000 0.000 0.260 370 M C 1.191 177.493 176.300 0.004 0.000 1.073 370 M CA 1.443 56.745 55.300 0.004 0.000 1.056 370 M CB -0.774 31.827 32.600 0.001 0.000 1.394 370 M HN 0.721 nan 8.290 nan 0.000 0.444 371 G N 2.094 110.897 108.800 0.005 0.000 2.417 371 G HA2 -0.258 3.702 3.960 0.000 0.000 0.291 371 G HA3 -0.258 3.702 3.960 0.000 0.000 0.291 371 G C 0.208 175.110 174.900 0.003 0.000 1.094 371 G CA 0.679 45.784 45.100 0.008 0.000 1.146 371 G HN 0.641 nan 8.290 nan 0.000 0.519 372 K N -2.026 118.372 120.400 -0.004 0.000 2.608 372 K HA 0.401 4.721 4.320 0.000 0.000 0.214 372 K C 0.301 176.889 176.600 -0.019 0.000 1.469 372 K CA 0.655 56.938 56.287 -0.008 0.000 1.012 372 K CB 0.574 33.069 32.500 -0.008 0.000 1.211 372 K HN 0.473 nan 8.250 nan 0.000 0.627 373 T N 1.482 116.019 114.554 -0.029 0.000 3.867 373 T HA 0.300 4.650 4.350 0.000 0.000 0.308 373 T C 0.111 174.771 174.700 -0.067 0.000 0.716 373 T CA -0.631 61.435 62.100 -0.057 0.000 1.031 373 T CB 0.514 69.342 68.868 -0.067 0.000 1.062 373 T HN 0.072 nan 8.240 nan 0.000 0.482 374 L N 0.510 121.700 121.223 -0.056 0.000 2.145 374 L HA 0.229 4.569 4.340 0.000 0.000 0.201 374 L C 1.378 178.185 176.870 -0.104 0.000 1.075 374 L CA 0.250 55.084 54.840 -0.010 0.000 0.773 374 L CB -0.284 41.825 42.059 0.083 0.000 0.936 374 L HN 0.511 nan 8.230 nan 0.000 0.451 375 S N -0.089 115.427 115.700 -0.305 0.000 2.664 375 S HA 0.759 5.229 4.470 0.000 0.000 0.304 375 S C -0.640 173.563 174.600 -0.661 0.000 1.099 375 S CA -0.726 57.035 58.200 -0.732 0.000 1.003 375 S CB 2.369 65.029 63.200 -0.901 0.000 1.092 375 S HN 0.056 nan 8.310 nan 0.000 0.525 376 L N 1.332 122.170 121.223 -0.642 0.000 2.408 376 L HA 0.520 4.860 4.340 0.000 0.000 0.268 376 L C -1.562 175.226 176.870 -0.137 0.000 0.986 376 L CA -0.771 53.884 54.840 -0.307 0.000 0.820 376 L CB 1.811 43.852 42.059 -0.029 0.000 1.303 376 L HN 0.787 nan 8.230 nan 0.000 0.411 377 Y N 0.651 120.988 120.300 0.061 0.000 2.352 377 Y HA 0.373 4.924 4.550 0.000 0.000 0.339 377 Y C 0.645 176.291 175.900 -0.423 0.000 0.992 377 Y CA -0.867 57.118 58.100 -0.191 0.000 1.100 377 Y CB 2.381 40.757 38.460 -0.141 0.000 1.192 377 Y HN 0.620 nan 8.280 nan 0.000 0.458 378 S N 2.567 117.807 115.700 -0.767 0.000 2.693 378 S HA 0.171 4.641 4.470 0.000 0.000 0.276 378 S C -0.372 173.938 174.600 -0.483 0.000 1.192 378 S CA -1.146 56.405 58.200 -1.082 0.000 0.994 378 S CB 1.034 63.286 63.200 -1.580 0.000 1.012 378 S HN 0.633 nan 8.310 nan 0.000 0.550 379 Q N 0.237 119.799 119.800 -0.397 0.000 2.409 379 Q HA 0.267 4.607 4.340 0.000 0.000 0.240 379 Q C -2.508 173.368 176.000 -0.207 0.000 1.226 379 Q CA -1.722 53.947 55.803 -0.223 0.000 0.895 379 Q CB -1.318 27.323 28.738 -0.161 0.000 1.491 379 Q HN 0.381 nan 8.270 nan 0.000 0.509 380 P HA -0.199 nan 4.420 nan 0.000 0.255 380 P C -0.825 176.389 177.300 -0.144 0.000 1.123 380 P CA 0.810 63.877 63.100 -0.055 0.000 0.766 380 P CB -0.225 31.491 31.700 0.027 0.000 0.705 381 F N 4.041 123.830 119.950 -0.269 0.000 2.432 381 F HA 0.628 5.155 4.527 0.000 0.000 0.329 381 F C -0.676 175.081 175.800 -0.073 0.000 1.076 381 F CA -1.756 56.014 58.000 -0.383 0.000 1.018 381 F CB 0.766 39.639 39.000 -0.212 0.000 1.201 381 F HN 0.254 nan 8.300 nan 0.000 0.489 382 Y N -0.086 119.872 120.300 -0.570 0.000 2.602 382 Y HA 0.373 4.923 4.550 0.000 0.000 0.330 382 Y C 1.177 176.819 175.900 -0.430 0.000 1.114 382 Y CA -0.906 56.868 58.100 -0.543 0.000 1.182 382 Y CB 2.101 40.310 38.460 -0.419 0.000 1.305 382 Y HN 0.715 nan 8.280 nan 0.000 0.502 383 T N -2.051 112.493 114.554 -0.018 0.000 3.206 383 T HA 0.573 4.923 4.350 0.000 0.000 0.253 383 T C 0.303 175.102 174.700 0.165 0.000 1.042 383 T CA 0.172 62.333 62.100 0.101 0.000 0.931 383 T CB -0.367 68.689 68.868 0.314 0.000 1.029 383 T HN 1.018 nan 8.240 nan 0.000 0.564 384 G N -0.433 108.471 108.800 0.173 0.000 2.343 384 G HA2 0.278 4.238 3.960 0.000 0.000 0.289 384 G HA3 0.278 4.238 3.960 0.000 0.000 0.289 384 G C -0.594 174.455 174.900 0.248 0.000 1.295 384 G CA -0.649 44.586 45.100 0.224 0.000 0.869 384 G HN -0.024 nan 8.290 nan 0.000 0.522 385 Y N -0.343 120.031 120.300 0.124 0.000 2.163 385 Y HA 0.198 4.748 4.550 0.000 0.000 0.288 385 Y C 1.971 177.751 175.900 -0.199 0.000 1.136 385 Y CA 2.188 60.224 58.100 -0.107 0.000 1.147 385 Y CB -0.037 38.232 38.460 -0.318 0.000 0.987 385 Y HN 0.303 nan 8.280 nan 0.000 0.509 386 F N -0.876 119.295 119.950 0.369 0.000 2.850 386 F HA 0.423 4.950 4.527 0.000 0.000 0.329 386 F C 1.020 176.968 175.800 0.247 0.000 1.182 386 F CA -0.414 57.849 58.000 0.439 0.000 1.270 386 F CB -0.120 39.094 39.000 0.356 0.000 0.979 386 F HN -0.109 nan 8.300 nan 0.000 0.506 387 G N -0.882 108.039 108.800 0.202 0.000 2.882 387 G HA2 0.236 4.196 3.960 0.000 0.000 0.164 387 G HA3 0.236 4.196 3.960 0.000 0.000 0.164 387 G C -0.904 173.916 174.900 -0.134 0.000 1.429 387 G CA -0.385 44.711 45.100 -0.006 0.000 1.059 387 G HN 0.008 nan 8.290 nan 0.000 0.581 388 Y N 0.134 120.417 120.300 -0.028 0.000 2.480 388 Y HA 0.354 4.904 4.550 0.000 0.000 0.338 388 Y C 0.833 176.606 175.900 -0.213 0.000 1.220 388 Y CA 0.499 58.555 58.100 -0.073 0.000 1.430 388 Y CB 0.812 39.292 38.460 0.034 0.000 1.311 388 Y HN 0.255 nan 8.280 nan 0.000 0.575 389 K N 3.050 123.412 120.400 -0.063 0.000 2.426 389 K HA 0.577 4.897 4.320 0.000 0.000 0.254 389 K C -1.366 175.123 176.600 -0.185 0.000 0.936 389 K CA -0.509 55.631 56.287 -0.245 0.000 0.801 389 K CB 0.774 32.973 32.500 -0.502 0.000 1.139 389 K HN 0.710 nan 8.250 nan 0.000 0.424 390 M N 2.163 121.645 119.600 -0.197 0.000 2.343 390 M HA 0.513 4.993 4.480 0.000 0.000 0.231 390 M C 0.164 176.381 176.300 -0.138 0.000 0.878 390 M CA -0.379 54.765 55.300 -0.260 0.000 1.685 390 M CB 0.511 32.893 32.600 -0.365 0.000 1.245 390 M HN 0.806 nan 8.290 nan 0.000 0.857 391 C N -1.101 118.119 119.300 -0.132 0.000 3.975 391 C HA 0.888 5.348 4.460 0.000 0.000 0.235 391 C C -1.651 173.249 174.990 -0.150 0.000 4.923 391 C CA 0.511 59.442 59.018 -0.145 0.000 1.452 391 C CB 0.874 28.472 27.740 -0.236 0.000 5.065 391 C HN 1.431 nan 8.230 nan 0.000 0.455 392 A N 1.249 123.962 122.820 -0.178 0.000 1.724 392 A HA 0.567 4.887 4.320 0.000 0.000 0.238 392 A C -1.082 176.475 177.584 -0.044 0.000 0.903 392 A CA -0.001 51.966 52.037 -0.116 0.000 0.652 392 A CB -0.257 18.586 19.000 -0.261 0.000 0.679 392 A HN 0.951 nan 8.150 nan 0.000 0.326 393 R N 1.463 122.039 120.500 0.126 0.000 2.562 393 R HA 0.831 5.171 4.340 0.000 0.000 0.298 393 R C -1.615 174.601 176.300 -0.141 0.000 0.961 393 R CA -0.549 55.615 56.100 0.107 0.000 0.881 393 R CB 1.965 32.434 30.300 0.283 0.000 1.159 393 R HN 1.126 nan 8.270 nan 0.000 0.450 394 V N 4.894 124.665 119.914 -0.239 0.000 2.971 394 V HA 0.500 4.620 4.120 0.000 0.000 0.309 394 V C -1.855 173.891 176.094 -0.581 0.000 1.130 394 V CA -0.641 61.464 62.300 -0.325 0.000 0.964 394 V CB 2.223 33.975 31.823 -0.119 0.000 1.029 394 V HN 0.738 nan 8.190 nan 0.000 0.427 395 Y N 5.578 125.721 120.300 -0.262 0.000 2.338 395 Y HA 0.485 5.035 4.550 0.000 0.000 0.328 395 Y C 0.786 176.581 175.900 -0.175 0.000 0.965 395 Y CA -0.767 57.220 58.100 -0.189 0.000 1.208 395 Y CB 1.519 39.903 38.460 -0.127 0.000 1.132 395 Y HN 0.445 nan 8.280 nan 0.000 0.469 396 L N 1.539 122.694 121.223 -0.113 0.000 2.017 396 L HA -0.232 4.108 4.340 0.000 0.000 0.208 396 L C 2.193 179.036 176.870 -0.046 0.000 1.073 396 L CA 1.836 56.567 54.840 -0.181 0.000 0.745 396 L CB -0.145 41.683 42.059 -0.385 0.000 0.894 396 L HN 0.775 nan 8.230 nan 0.000 0.432 397 N N -0.851 117.846 118.700 -0.005 0.000 2.043 397 N HA -0.071 4.669 4.740 0.000 0.000 0.193 397 N C 0.662 176.207 175.510 0.058 0.000 1.037 397 N CA 0.947 54.017 53.050 0.034 0.000 0.851 397 N CB 0.226 38.733 38.487 0.033 0.000 1.027 397 N HN 0.356 nan 8.380 nan 0.000 0.422 398 G N -0.433 108.413 108.800 0.077 0.000 2.347 398 G HA2 0.177 4.137 3.960 0.000 0.000 0.321 398 G HA3 0.177 4.137 3.960 0.000 0.000 0.321 398 G C -2.242 172.662 174.900 0.007 0.000 1.412 398 G CA -0.494 44.656 45.100 0.082 0.000 0.990 398 G HN 0.374 nan 8.290 nan 0.000 0.637 399 D N -1.317 119.037 120.400 -0.077 0.000 2.717 399 D HA 0.737 5.377 4.640 0.000 0.000 0.223 399 D C 0.577 176.811 176.300 -0.109 0.000 1.240 399 D CA 1.647 55.507 54.000 -0.234 0.000 0.801 399 D CB 1.598 41.886 40.800 -0.853 0.000 1.556 399 D HN 2.097 nan 8.370 nan 0.000 0.462 400 G N 1.600 110.349 108.800 -0.085 0.000 2.484 400 G HA2 -0.141 3.819 3.960 0.000 0.000 0.225 400 G HA3 -0.141 3.819 3.960 0.000 0.000 0.225 400 G C -0.420 174.480 174.900 -0.000 0.000 1.250 400 G CA -0.093 44.987 45.100 -0.034 0.000 0.926 400 G HN 0.504 nan 8.290 nan 0.000 0.581 401 M N 2.421 122.028 119.600 0.011 0.000 3.347 401 M HA 0.560 5.040 4.480 0.000 0.000 0.260 401 M C 1.036 177.370 176.300 0.056 0.000 1.362 401 M CA 0.517 55.833 55.300 0.027 0.000 1.497 401 M CB 0.250 32.858 32.600 0.012 0.000 1.080 401 M HN 1.848 nan 8.290 nan 0.000 0.592 402 G N -0.031 108.832 108.800 0.104 0.000 4.726 402 G HA2 -0.033 3.927 3.960 0.000 0.000 0.222 402 G HA3 -0.033 3.927 3.960 0.000 0.000 0.222 402 G C -0.127 174.905 174.900 0.219 0.000 0.744 402 G CA -0.734 44.511 45.100 0.242 0.000 1.166 402 G HN 0.403 nan 8.290 nan 0.000 0.755 403 K N 0.704 121.169 120.400 0.108 0.000 2.237 403 K HA 0.491 4.811 4.320 0.000 0.000 0.270 403 K C 1.584 178.214 176.600 0.050 0.000 1.015 403 K CA 0.676 56.998 56.287 0.059 0.000 0.949 403 K CB 0.672 33.183 32.500 0.018 0.000 0.976 403 K HN 0.908 nan 8.250 nan 0.000 0.472 404 G N 1.862 110.685 108.800 0.037 0.000 2.228 404 G HA2 -0.330 3.630 3.960 0.000 0.000 0.270 404 G HA3 -0.330 3.630 3.960 0.000 0.000 0.270 404 G C 0.498 175.395 174.900 -0.005 0.000 0.976 404 G CA 1.296 46.408 45.100 0.019 0.000 0.636 404 G HN 0.800 nan 8.290 nan 0.000 0.542 405 T N -4.287 110.253 114.554 -0.022 0.000 3.403 405 T HA 0.513 4.863 4.350 0.000 0.000 0.308 405 T C 0.057 174.535 174.700 -0.370 0.000 0.952 405 T CA 0.310 62.313 62.100 -0.161 0.000 0.970 405 T CB 0.637 69.390 68.868 -0.192 0.000 1.189 405 T HN 0.599 nan 8.240 nan 0.000 0.528 406 H N -0.048 119.050 119.070 0.045 0.000 2.960 406 H HA 0.545 5.101 4.556 0.000 0.000 0.323 406 H C -1.734 173.636 175.328 0.071 0.000 1.326 406 H CA -1.027 55.056 56.048 0.058 0.000 1.124 406 H CB 1.956 31.759 29.762 0.068 0.000 1.853 406 H HN 0.121 nan 8.280 nan 0.000 0.536 407 L N 1.676 123.052 121.223 0.254 0.000 2.356 407 L HA 0.335 4.675 4.340 0.000 0.000 0.264 407 L C -0.593 176.396 176.870 0.199 0.000 1.029 407 L CA -0.170 54.775 54.840 0.175 0.000 0.897 407 L CB 0.540 42.690 42.059 0.152 0.000 1.256 407 L HN 0.359 nan 8.230 nan 0.000 0.444 408 S N 5.869 121.654 115.700 0.141 0.000 2.443 408 S HA 0.388 4.858 4.470 0.000 0.000 0.284 408 S C -0.427 174.071 174.600 -0.170 0.000 1.206 408 S CA -0.264 57.989 58.200 0.089 0.000 1.074 408 S CB 0.400 63.639 63.200 0.065 0.000 0.963 408 S HN 0.488 nan 8.310 nan 0.000 0.501 409 L N 5.422 126.557 121.223 -0.148 0.000 2.362 409 L HA 0.637 4.977 4.340 0.000 0.000 0.275 409 L C -1.015 175.875 176.870 0.033 0.000 0.998 409 L CA -0.379 54.327 54.840 -0.223 0.000 0.820 409 L CB 0.774 42.693 42.059 -0.233 0.000 1.270 409 L HN 0.632 nan 8.230 nan 0.000 0.415 410 F N 4.100 124.131 119.950 0.136 0.000 3.064 410 F HA 0.461 4.989 4.527 0.000 0.000 0.322 410 F C -0.651 175.325 175.800 0.294 0.000 1.463 410 F CA -0.797 57.320 58.000 0.196 0.000 1.044 410 F CB 1.028 40.165 39.000 0.227 0.000 1.743 410 F HN 0.305 nan 8.300 nan 0.000 0.423 411 F N 1.617 121.810 119.950 0.405 0.000 3.020 411 F HA 0.438 4.965 4.527 0.000 0.000 0.389 411 F C -0.971 174.954 175.800 0.208 0.000 1.265 411 F CA -0.800 57.359 58.000 0.264 0.000 1.195 411 F CB -0.344 38.851 39.000 0.325 0.000 2.250 411 F HN 0.003 nan 8.300 nan 0.000 0.627 412 V N 3.897 123.700 119.914 -0.184 0.000 3.178 412 V HA 0.098 4.218 4.120 0.000 0.000 0.306 412 V C 0.593 176.286 176.094 -0.668 0.000 1.107 412 V CA 0.298 62.431 62.300 -0.278 0.000 1.195 412 V CB 1.124 32.828 31.823 -0.198 0.000 0.993 412 V HN 0.479 nan 8.190 nan 0.000 0.493 413 I N 3.312 123.593 120.570 -0.481 0.000 2.512 413 I HA 0.422 4.592 4.170 0.000 0.000 0.287 413 I C -0.522 175.406 176.117 -0.314 0.000 1.069 413 I CA -0.298 60.686 61.300 -0.527 0.000 1.056 413 I CB 1.808 39.493 38.000 -0.525 0.000 1.229 413 I HN 0.561 nan 8.210 nan 0.000 0.429 414 M N 4.993 124.435 119.600 -0.264 0.000 2.578 414 M HA 0.481 4.961 4.480 0.000 0.000 0.321 414 M C 0.213 176.433 176.300 -0.135 0.000 1.182 414 M CA -0.782 54.400 55.300 -0.196 0.000 0.965 414 M CB 1.802 34.287 32.600 -0.192 0.000 1.694 414 M HN 0.362 nan 8.290 nan 0.000 0.461 415 R N 1.422 121.846 120.500 -0.126 0.000 2.723 415 R HA 0.076 4.416 4.340 0.000 0.000 0.358 415 R C -0.037 176.223 176.300 -0.067 0.000 0.966 415 R CA 0.058 56.111 56.100 -0.078 0.000 1.022 415 R CB -0.478 29.773 30.300 -0.083 0.000 0.945 415 R HN 0.879 nan 8.270 nan 0.000 0.420 416 G N 2.189 110.983 108.800 -0.011 0.000 2.503 416 G HA2 -0.039 3.921 3.960 0.000 0.000 0.257 416 G HA3 -0.039 3.921 3.960 0.000 0.000 0.257 416 G C 0.300 175.152 174.900 -0.079 0.000 1.214 416 G CA -0.559 44.476 45.100 -0.109 0.000 0.839 416 G HN 0.698 nan 8.290 nan 0.000 0.559 417 E N 0.012 120.089 120.200 -0.205 0.000 2.338 417 E HA -0.047 4.303 4.350 0.000 0.000 0.197 417 E C 0.988 177.774 176.600 0.310 0.000 1.007 417 E CA 1.154 57.542 56.400 -0.019 0.000 0.849 417 E CB -0.111 29.537 29.700 -0.087 0.000 0.774 417 E HN 0.731 nan 8.360 nan 0.000 0.506 418 Y N -1.506 118.787 120.300 -0.012 0.000 2.555 418 Y HA 0.155 4.705 4.550 0.000 0.000 0.259 418 Y C 0.996 176.892 175.900 -0.008 0.000 1.179 418 Y CA -0.689 57.406 58.100 -0.008 0.000 1.230 418 Y CB 0.534 38.991 38.460 -0.005 0.000 1.146 418 Y HN -0.052 nan 8.280 nan 0.000 0.526 419 D N 1.737 122.253 120.400 0.194 0.000 2.203 419 D HA -0.244 4.396 4.640 0.000 0.000 0.199 419 D C 2.203 178.639 176.300 0.227 0.000 0.997 419 D CA 1.537 55.700 54.000 0.271 0.000 0.863 419 D CB 0.081 41.081 40.800 0.334 0.000 0.928 419 D HN 0.416 nan 8.370 nan 0.000 0.458 420 A N -0.158 122.752 122.820 0.150 0.000 1.908 420 A HA -0.107 4.213 4.320 0.000 0.000 0.218 420 A C 1.767 179.374 177.584 0.039 0.000 1.181 420 A CA 0.927 53.026 52.037 0.104 0.000 0.627 420 A CB -0.484 18.553 19.000 0.062 0.000 0.818 420 A HN 0.303 nan 8.150 nan 0.000 0.445 421 L N -0.268 120.952 121.223 -0.006 0.000 2.928 421 L HA 0.304 4.644 4.340 0.000 0.000 0.236 421 L C -0.612 176.150 176.870 -0.179 0.000 1.290 421 L CA -0.320 54.472 54.840 -0.079 0.000 1.099 421 L CB 0.094 42.100 42.059 -0.089 0.000 1.437 421 L HN 0.217 nan 8.230 nan 0.000 0.493 422 L N 0.642 121.707 121.223 -0.264 0.000 2.349 422 L HA 0.612 4.952 4.340 0.000 0.000 0.278 422 L C -2.374 173.887 176.870 -1.014 0.000 0.996 422 L CA -1.954 52.492 54.840 -0.655 0.000 0.825 422 L CB 1.687 43.307 42.059 -0.732 0.000 1.243 422 L HN -0.154 nan 8.230 nan 0.000 0.412 423 P HA 0.265 nan 4.420 nan 0.000 0.272 423 P C -1.373 175.541 177.300 -0.643 0.000 1.240 423 P CA 0.125 62.922 63.100 -0.505 0.000 0.791 423 P CB 0.488 32.080 31.700 -0.179 0.000 0.978 424 W N 0.037 121.472 121.300 0.226 0.000 3.003 424 W HA 0.366 5.026 4.660 0.000 0.000 0.362 424 W C -1.853 174.772 176.519 0.176 0.000 1.213 424 W CA -1.339 56.152 57.345 0.243 0.000 1.157 424 W CB 0.253 29.834 29.460 0.202 0.000 1.493 424 W HN 0.202 nan 8.180 nan 0.000 0.589 425 P HA 0.162 nan 4.420 nan 0.000 0.214 425 P C -0.645 177.026 177.300 0.617 0.000 1.807 425 P CA 0.066 63.495 63.100 0.548 0.000 0.921 425 P CB -0.531 31.378 31.700 0.348 0.000 1.835 426 F N 1.613 121.806 119.950 0.405 0.000 2.020 426 F HA -0.278 4.249 4.527 0.000 0.000 0.371 426 F C -0.058 175.794 175.800 0.086 0.000 1.134 426 F CA 0.666 58.720 58.000 0.089 0.000 1.213 426 F CB 0.098 39.041 39.000 -0.095 0.000 1.912 426 F HN 0.354 nan 8.300 nan 0.000 0.732 427 K N 4.752 124.864 120.400 -0.480 0.000 3.350 427 K HA 0.297 4.617 4.320 0.000 0.000 0.181 427 K C -1.117 175.229 176.600 -0.423 0.000 1.064 427 K CA -0.758 55.372 56.287 -0.262 0.000 0.839 427 K CB 1.089 33.559 32.500 -0.050 0.000 0.819 427 K HN 0.433 nan 8.250 nan 0.000 0.523 428 Q N 1.776 121.075 119.800 -0.834 0.000 2.357 428 Q HA 0.227 4.567 4.340 0.000 0.000 0.266 428 Q C -0.715 175.101 176.000 -0.307 0.000 1.021 428 Q CA -0.429 55.030 55.803 -0.574 0.000 0.784 428 Q CB 1.866 30.157 28.738 -0.744 0.000 1.243 428 Q HN 0.253 nan 8.270 nan 0.000 0.465 429 K N 1.457 121.763 120.400 -0.157 0.000 1.870 429 K HA -0.023 4.298 4.320 0.000 0.000 0.206 429 K C 0.150 176.577 176.600 -0.287 0.000 1.089 429 K CA 0.069 56.279 56.287 -0.129 0.000 1.391 429 K CB -0.942 31.508 32.500 -0.083 0.000 0.946 429 K HN 0.282 nan 8.250 nan 0.000 0.271 430 V N 1.702 121.337 119.914 -0.464 0.000 2.999 430 V HA -0.019 4.101 4.120 0.000 0.000 0.307 430 V C 0.811 176.446 176.094 -0.766 0.000 1.084 430 V CA 0.141 62.042 62.300 -0.665 0.000 1.155 430 V CB 1.235 32.472 31.823 -0.977 0.000 0.975 430 V HN 0.553 nan 8.190 nan 0.000 0.490 431 T N 5.240 119.514 114.554 -0.467 0.000 2.893 431 T HA 0.738 5.088 4.350 0.000 0.000 0.291 431 T C -0.741 173.827 174.700 -0.220 0.000 1.028 431 T CA -0.473 61.439 62.100 -0.313 0.000 0.995 431 T CB 1.338 70.110 68.868 -0.160 0.000 1.051 431 T HN 0.443 nan 8.240 nan 0.000 0.470 432 L N 3.587 124.733 121.223 -0.128 0.000 2.408 432 L HA 0.820 5.160 4.340 0.000 0.000 0.268 432 L C -0.570 176.388 176.870 0.147 0.000 0.986 432 L CA -1.029 53.752 54.840 -0.099 0.000 0.820 432 L CB 1.907 43.773 42.059 -0.321 0.000 1.303 432 L HN 0.665 nan 8.230 nan 0.000 0.411 433 M N 2.181 121.904 119.600 0.205 0.000 2.471 433 M HA 0.493 4.973 4.480 0.000 0.000 0.284 433 M C -2.057 174.412 176.300 0.281 0.000 1.203 433 M CA -0.796 54.717 55.300 0.356 0.000 0.915 433 M CB 2.648 35.350 32.600 0.171 0.000 1.734 433 M HN 0.413 nan 8.290 nan 0.000 0.485 434 L N 3.626 124.998 121.223 0.249 0.000 2.295 434 L HA 0.448 4.789 4.340 0.000 0.000 0.288 434 L C -0.930 176.067 176.870 0.213 0.000 1.079 434 L CA -0.105 54.825 54.840 0.150 0.000 0.830 434 L CB 0.802 42.820 42.059 -0.068 0.000 1.200 434 L HN 0.736 nan 8.230 nan 0.000 0.438 435 M N 3.456 123.195 119.600 0.230 0.000 2.200 435 M HA 0.191 4.671 4.480 0.000 0.000 0.355 435 M C -0.070 176.570 176.300 0.567 0.000 1.283 435 M CA -0.096 55.391 55.300 0.311 0.000 1.124 435 M CB 0.213 32.907 32.600 0.156 0.000 1.625 435 M HN 0.573 nan 8.290 nan 0.000 0.463 436 D N 2.310 123.201 120.400 0.819 0.000 2.210 436 D HA 0.261 4.901 4.640 0.000 0.000 0.249 436 D C -0.791 175.591 176.300 0.137 0.000 1.062 436 D CA -0.161 54.044 54.000 0.342 0.000 0.891 436 D CB 0.940 41.736 40.800 -0.008 0.000 1.186 436 D HN 0.560 nan 8.370 nan 0.000 0.432 437 Q N 2.089 121.910 119.800 0.035 0.000 2.851 437 Q HA 0.480 4.820 4.340 0.000 0.000 0.331 437 Q C -0.690 175.274 176.000 -0.061 0.000 0.979 437 Q CA -0.734 55.075 55.803 0.011 0.000 0.955 437 Q CB 1.649 30.432 28.738 0.075 0.000 1.298 437 Q HN 0.483 nan 8.270 nan 0.000 0.432 438 G N -0.551 108.185 108.800 -0.107 0.000 2.744 438 G HA2 0.248 4.208 3.960 0.000 0.000 0.286 438 G HA3 0.248 4.208 3.960 0.000 0.000 0.286 438 G C 0.481 175.320 174.900 -0.100 0.000 1.497 438 G CA -0.448 44.582 45.100 -0.117 0.000 1.070 438 G HN 0.242 nan 8.290 nan 0.000 0.539 439 S N 1.071 116.728 115.700 -0.072 0.000 2.559 439 S HA -0.226 4.244 4.470 0.000 0.000 0.296 439 S C 1.435 175.997 174.600 -0.063 0.000 1.206 439 S CA 2.226 60.391 58.200 -0.059 0.000 1.088 439 S CB -0.095 63.077 63.200 -0.048 0.000 0.943 439 S HN 0.690 nan 8.310 nan 0.000 0.467 440 S N 0.310 115.963 115.700 -0.079 0.000 2.730 440 S HA 0.324 4.795 4.470 0.000 0.000 0.150 440 S C -0.622 173.920 174.600 -0.097 0.000 1.139 440 S CA -0.696 57.458 58.200 -0.077 0.000 1.155 440 S CB 0.585 63.752 63.200 -0.056 0.000 1.682 440 S HN 0.207 nan 8.310 nan 0.000 0.452 441 R N 1.478 121.896 120.500 -0.136 0.000 2.774 441 R HA 0.549 4.889 4.340 0.000 0.000 0.272 441 R C -0.205 175.958 176.300 -0.228 0.000 1.000 441 R CA -1.067 54.936 56.100 -0.162 0.000 0.906 441 R CB 1.270 31.451 30.300 -0.199 0.000 1.227 441 R HN 0.359 nan 8.270 nan 0.000 0.468 442 R N 0.935 121.318 120.500 -0.194 0.000 2.542 442 R HA 0.420 4.760 4.340 0.000 0.000 0.227 442 R C -0.136 175.970 176.300 -0.325 0.000 1.257 442 R CA 0.028 55.974 56.100 -0.256 0.000 1.053 442 R CB -0.017 30.241 30.300 -0.069 0.000 1.463 442 R HN 0.610 nan 8.270 nan 0.000 0.550 443 H N -1.363 117.790 119.070 0.139 0.000 2.995 443 H HA 0.506 5.062 4.556 0.000 0.000 0.305 443 H C -0.477 174.926 175.328 0.125 0.000 1.510 443 H CA -0.924 55.248 56.048 0.206 0.000 1.376 443 H CB 1.338 31.181 29.762 0.136 0.000 1.918 443 H HN 0.191 nan 8.280 nan 0.000 0.709 444 L N 0.882 122.207 121.223 0.171 0.000 2.298 444 L HA 0.576 4.916 4.340 0.000 0.000 0.284 444 L C 0.029 176.871 176.870 -0.046 0.000 1.013 444 L CA -0.438 54.356 54.840 -0.076 0.000 0.824 444 L CB 1.639 43.479 42.059 -0.366 0.000 1.221 444 L HN 0.740 nan 8.230 nan 0.000 0.418 445 G N 2.189 110.974 108.800 -0.025 0.000 2.733 445 G HA2 0.376 4.336 3.960 0.000 0.000 0.297 445 G HA3 0.376 4.336 3.960 0.000 0.000 0.297 445 G C -2.417 172.536 174.900 0.090 0.000 1.452 445 G CA -0.331 44.823 45.100 0.089 0.000 0.940 445 G HN 0.481 nan 8.290 nan 0.000 0.547 446 D N 0.518 121.025 120.400 0.178 0.000 2.857 446 D HA 0.650 5.290 4.640 0.000 0.000 0.227 446 D C -0.724 175.655 176.300 0.133 0.000 1.192 446 D CA -0.431 53.655 54.000 0.144 0.000 0.857 446 D CB 2.503 43.402 40.800 0.164 0.000 1.645 446 D HN 0.771 nan 8.370 nan 0.000 0.482 447 A N 2.382 125.234 122.820 0.052 0.000 2.386 447 A HA 0.680 5.000 4.320 0.000 0.000 0.311 447 A C -0.714 176.865 177.584 -0.007 0.000 1.068 447 A CA -0.729 51.262 52.037 -0.076 0.000 0.743 447 A CB 0.817 19.742 19.000 -0.125 0.000 1.258 447 A HN 0.480 nan 8.150 nan 0.000 0.429 448 F N 0.748 120.728 119.950 0.049 0.000 2.616 448 F HA 0.864 5.391 4.527 0.000 0.000 0.278 448 F C 0.099 175.919 175.800 0.033 0.000 1.125 448 F CA -1.280 56.750 58.000 0.050 0.000 1.056 448 F CB 0.490 39.533 39.000 0.073 0.000 1.992 448 F HN 0.527 nan 8.300 nan 0.000 0.571 449 K N 0.555 121.433 120.400 0.796 0.000 2.606 449 K HA 0.395 4.715 4.320 0.000 0.000 0.259 449 K C -3.199 173.684 176.600 0.471 0.000 1.001 449 K CA -1.662 54.902 56.287 0.462 0.000 0.881 449 K CB 1.635 34.254 32.500 0.197 0.000 1.288 449 K HN 0.263 nan 8.250 nan 0.000 0.452 450 P HA -0.086 nan 4.420 nan 0.000 0.268 450 P C -0.978 176.496 177.300 0.289 0.000 1.189 450 P CA 0.300 63.729 63.100 0.549 0.000 0.771 450 P CB 0.461 32.467 31.700 0.509 0.000 0.822 451 D N 1.503 122.034 120.400 0.217 0.000 2.326 451 D HA 0.276 4.916 4.640 0.000 0.000 0.248 451 D C -1.450 174.924 176.300 0.123 0.000 1.001 451 D CA -2.110 51.943 54.000 0.089 0.000 0.961 451 D CB 0.957 41.738 40.800 -0.032 0.000 1.183 451 D HN 0.132 nan 8.370 nan 0.000 0.502 452 P HA -0.042 nan 4.420 nan 0.000 0.212 452 P C 0.485 177.821 177.300 0.060 0.000 1.171 452 P CA 0.909 64.064 63.100 0.092 0.000 0.892 452 P CB 0.035 31.777 31.700 0.069 0.000 0.769 453 N N 1.004 119.715 118.700 0.019 0.000 2.573 453 N HA -0.068 4.672 4.740 0.000 0.000 0.187 453 N C 0.557 176.039 175.510 -0.046 0.000 1.107 453 N CA 0.488 53.534 53.050 -0.006 0.000 0.918 453 N CB -0.989 37.489 38.487 -0.015 0.000 0.966 453 N HN 0.168 nan 8.380 nan 0.000 0.448 454 S N 0.561 116.215 115.700 -0.076 0.000 2.671 454 S HA -0.007 4.463 4.470 0.000 0.000 0.331 454 S C 1.210 175.704 174.600 -0.177 0.000 1.182 454 S CA -0.366 57.721 58.200 -0.189 0.000 1.276 454 S CB 0.479 63.474 63.200 -0.341 0.000 1.360 454 S HN 0.261 nan 8.310 nan 0.000 0.563 455 S N 3.527 119.145 115.700 -0.136 0.000 2.512 455 S HA -0.143 4.327 4.470 0.000 0.000 0.253 455 S C 1.628 176.148 174.600 -0.135 0.000 0.984 455 S CA 1.389 59.525 58.200 -0.106 0.000 0.962 455 S CB -0.716 62.427 63.200 -0.094 0.000 0.747 455 S HN 0.809 nan 8.310 nan 0.000 0.525 456 S N 0.037 115.588 115.700 -0.249 0.000 2.496 456 S HA 0.203 4.673 4.470 0.000 0.000 0.224 456 S C 0.550 175.126 174.600 -0.040 0.000 0.996 456 S CA 0.358 58.388 58.200 -0.282 0.000 0.927 456 S CB -0.134 62.740 63.200 -0.544 0.000 0.774 456 S HN 0.659 nan 8.310 nan 0.000 0.524 457 F N 1.199 121.151 119.950 0.003 0.000 2.746 457 F HA 0.425 4.953 4.527 0.000 0.000 0.320 457 F C 1.244 177.053 175.800 0.015 0.000 1.097 457 F CA -1.217 56.816 58.000 0.054 0.000 1.195 457 F CB -0.490 38.657 39.000 0.245 0.000 1.056 457 F HN -0.058 nan 8.300 nan 0.000 0.562 458 K N 1.027 121.492 120.400 0.108 0.000 2.534 458 K HA -0.148 4.172 4.320 0.000 0.000 0.240 458 K C 0.806 177.134 176.600 -0.454 0.000 0.708 458 K CA 0.683 56.961 56.287 -0.014 0.000 0.876 458 K CB -0.126 32.341 32.500 -0.055 0.000 0.497 458 K HN -0.061 nan 8.250 nan 0.000 0.997 459 K N 1.732 121.776 120.400 -0.594 0.000 2.274 459 K HA 0.267 4.587 4.320 0.000 0.000 0.262 459 K C -2.589 173.644 176.600 -0.611 0.000 0.961 459 K CA -2.060 53.579 56.287 -1.081 0.000 0.833 459 K CB 1.400 33.573 32.500 -0.544 0.000 1.102 459 K HN 0.037 nan 8.250 nan 0.000 0.436 460 P HA -0.051 nan 4.420 nan 0.000 0.272 460 P C -0.277 176.900 177.300 -0.205 0.000 1.225 460 P CA 0.266 63.164 63.100 -0.337 0.000 0.800 460 P CB 0.475 32.012 31.700 -0.272 0.000 0.894 461 T N -2.543 111.923 114.554 -0.146 0.000 3.231 461 T HA 0.304 4.654 4.350 0.000 0.000 0.269 461 T C 0.173 174.824 174.700 -0.082 0.000 0.849 461 T CA 0.252 62.293 62.100 -0.099 0.000 0.837 461 T CB 0.356 69.171 68.868 -0.090 0.000 1.254 461 T HN 0.611 nan 8.240 nan 0.000 0.640 462 G N 0.128 108.870 108.800 -0.096 0.000 2.766 462 G HA2 0.586 4.546 3.960 0.000 0.000 0.288 462 G HA3 0.586 4.546 3.960 0.000 0.000 0.288 462 G C -0.041 174.797 174.900 -0.104 0.000 1.408 462 G CA -0.476 44.573 45.100 -0.086 0.000 0.852 462 G HN 0.077 nan 8.290 nan 0.000 0.487 463 E N -0.857 119.281 120.200 -0.103 0.000 2.023 463 E HA -0.111 4.239 4.350 0.000 0.000 0.196 463 E C 0.350 176.858 176.600 -0.154 0.000 1.003 463 E CA 1.250 57.577 56.400 -0.122 0.000 0.809 463 E CB -0.117 29.509 29.700 -0.124 0.000 0.755 463 E HN 0.316 nan 8.360 nan 0.000 0.449 464 M N 0.556 120.055 119.600 -0.169 0.000 2.238 464 M HA 0.210 4.690 4.480 0.000 0.000 0.350 464 M C 0.081 176.289 176.300 -0.153 0.000 1.138 464 M CA 0.093 55.277 55.300 -0.193 0.000 1.040 464 M CB 1.551 34.001 32.600 -0.250 0.000 1.639 464 M HN -0.038 nan 8.290 nan 0.000 0.451 465 N N 1.478 120.084 118.700 -0.157 0.000 2.379 465 N HA 0.454 5.194 4.740 0.000 0.000 0.284 465 N C -0.751 174.714 175.510 -0.074 0.000 1.330 465 N CA -0.671 52.306 53.050 -0.122 0.000 0.933 465 N CB 0.610 39.018 38.487 -0.132 0.000 1.078 465 N HN 0.405 nan 8.380 nan 0.000 0.490 466 I N 1.169 121.713 120.570 -0.043 0.000 2.331 466 I HA 0.275 4.445 4.170 0.000 0.000 0.292 466 I C 0.038 176.164 176.117 0.016 0.000 0.998 466 I CA -0.456 60.821 61.300 -0.040 0.000 1.267 466 I CB 0.361 38.303 38.000 -0.096 0.000 1.386 466 I HN 0.354 nan 8.210 nan 0.000 0.476 467 A N 4.646 127.481 122.820 0.024 0.000 2.309 467 A HA 0.397 4.717 4.320 0.000 0.000 0.290 467 A C 0.388 177.949 177.584 -0.038 0.000 1.206 467 A CA -0.283 51.815 52.037 0.103 0.000 0.850 467 A CB 0.357 19.513 19.000 0.260 0.000 1.118 467 A HN 0.708 nan 8.150 nan 0.000 0.523 468 S N 2.859 118.659 115.700 0.167 0.000 2.505 468 S HA 0.604 5.074 4.470 0.000 0.000 0.280 468 S C 0.553 175.293 174.600 0.233 0.000 1.197 468 S CA 0.121 58.340 58.200 0.031 0.000 1.138 468 S CB -0.313 62.892 63.200 0.008 0.000 1.010 468 S HN 1.169 nan 8.310 nan 0.000 0.480 469 G N 2.265 111.087 108.800 0.035 0.000 3.356 469 G HA2 0.559 4.519 3.960 0.000 0.000 0.178 469 G HA3 0.559 4.519 3.960 0.000 0.000 0.178 469 G C -1.055 174.026 174.900 0.301 0.000 1.130 469 G CA -0.350 45.016 45.100 0.442 0.000 0.800 469 G HN 0.707 nan 8.290 nan 0.000 0.669 470 C N 0.639 120.243 119.300 0.507 0.000 2.686 470 C HA 0.563 5.023 4.460 0.000 0.000 0.318 470 C C -1.575 173.689 174.990 0.456 0.000 1.160 470 C CA -0.694 58.533 59.018 0.350 0.000 1.396 470 C CB 2.688 30.625 27.740 0.328 0.000 1.924 470 C HN 0.559 nan 8.230 nan 0.000 0.471 471 P HA 0.006 nan 4.420 nan 0.000 0.224 471 P C 0.311 177.669 177.300 0.096 0.000 1.159 471 P CA 1.183 64.401 63.100 0.197 0.000 0.824 471 P CB 0.311 32.066 31.700 0.091 0.000 0.833 472 V N -4.229 115.682 119.914 -0.004 0.000 2.454 472 V HA 0.377 4.497 4.120 0.000 0.000 0.255 472 V C 0.683 176.720 176.094 -0.095 0.000 1.009 472 V CA -0.596 61.492 62.300 -0.353 0.000 1.149 472 V CB -0.735 30.711 31.823 -0.628 0.000 1.418 472 V HN -0.211 nan 8.190 nan 0.000 0.567 473 F N 2.697 122.623 119.950 -0.040 0.000 2.317 473 F HA 0.477 5.004 4.527 0.000 0.000 0.293 473 F C 0.705 176.522 175.800 0.028 0.000 1.085 473 F CA 0.741 58.755 58.000 0.023 0.000 1.390 473 F CB 0.786 39.834 39.000 0.079 0.000 1.077 473 F HN 0.254 nan 8.300 nan 0.000 0.517 474 V N 1.173 121.155 119.914 0.114 0.000 2.567 474 V HA 0.559 4.679 4.120 0.000 0.000 0.298 474 V C -0.323 175.926 176.094 0.258 0.000 1.047 474 V CA -1.210 61.113 62.300 0.039 0.000 0.880 474 V CB 0.745 32.552 31.823 -0.027 0.000 1.009 474 V HN 0.267 nan 8.190 nan 0.000 0.429 475 A N 3.720 126.700 122.820 0.268 0.000 2.545 475 A HA 0.157 4.477 4.320 0.000 0.000 0.253 475 A C 1.421 178.976 177.584 -0.049 0.000 1.074 475 A CA 0.221 52.304 52.037 0.077 0.000 0.760 475 A CB 0.284 19.309 19.000 0.042 0.000 1.005 475 A HN 0.897 nan 8.150 nan 0.000 0.506 476 Q N 1.574 121.281 119.800 -0.154 0.000 2.165 476 Q HA -0.279 4.061 4.340 0.000 0.000 0.215 476 Q C 2.232 178.218 176.000 -0.024 0.000 1.010 476 Q CA 2.909 58.680 55.803 -0.054 0.000 0.896 476 Q CB -0.701 27.987 28.738 -0.083 0.000 0.956 476 Q HN 1.105 nan 8.270 nan 0.000 0.413 477 T N -1.844 112.682 114.554 -0.048 0.000 2.523 477 T HA -0.129 4.221 4.350 0.000 0.000 0.253 477 T C 1.935 176.641 174.700 0.010 0.000 1.139 477 T CA 2.104 64.191 62.100 -0.022 0.000 1.230 477 T CB -1.134 67.719 68.868 -0.025 0.000 0.871 477 T HN 0.078 nan 8.240 nan 0.000 0.396 478 V N 2.255 122.184 119.914 0.024 0.000 2.352 478 V HA -0.244 3.876 4.120 0.000 0.000 0.266 478 V C 2.645 178.826 176.094 0.145 0.000 1.117 478 V CA 2.272 64.618 62.300 0.077 0.000 1.109 478 V CB -1.314 30.539 31.823 0.050 0.000 0.705 478 V HN 0.547 nan 8.190 nan 0.000 0.455 479 L N 0.806 122.072 121.223 0.072 0.000 1.961 479 L HA -0.188 4.152 4.340 0.000 0.000 0.210 479 L C 2.611 179.562 176.870 0.136 0.000 1.072 479 L CA 2.588 57.491 54.840 0.105 0.000 0.749 479 L CB -0.796 41.313 42.059 0.083 0.000 0.889 479 L HN 0.631 nan 8.230 nan 0.000 0.432 480 E N -1.455 118.749 120.200 0.006 0.000 2.299 480 E HA -0.171 4.180 4.350 0.000 0.000 0.193 480 E C 1.453 178.032 176.600 -0.035 0.000 0.998 480 E CA 0.873 57.220 56.400 -0.087 0.000 0.851 480 E CB -0.637 28.947 29.700 -0.193 0.000 0.795 480 E HN 0.531 nan 8.360 nan 0.000 0.492 481 N N 1.149 119.853 118.700 0.006 0.000 2.571 481 N HA -0.011 4.729 4.740 0.000 0.000 0.189 481 N C 0.089 175.609 175.510 0.016 0.000 1.154 481 N CA 0.774 53.828 53.050 0.006 0.000 0.907 481 N CB 0.392 38.887 38.487 0.013 0.000 0.977 481 N HN 0.240 nan 8.380 nan 0.000 0.449 482 G N -2.280 106.542 108.800 0.037 0.000 3.021 482 G HA2 0.196 4.156 3.960 0.000 0.000 0.290 482 G HA3 0.196 4.156 3.960 0.000 0.000 0.290 482 G C 0.545 175.360 174.900 -0.141 0.000 1.291 482 G CA 0.103 45.180 45.100 -0.038 0.000 0.834 482 G HN 0.180 nan 8.290 nan 0.000 0.564 483 T N -1.769 112.573 114.554 -0.354 0.000 2.995 483 T HA -0.037 4.313 4.350 0.000 0.000 0.269 483 T C 1.686 176.201 174.700 -0.310 0.000 1.091 483 T CA 1.412 63.306 62.100 -0.343 0.000 1.128 483 T CB -0.424 68.205 68.868 -0.399 0.000 0.891 483 T HN 0.347 nan 8.240 nan 0.000 0.492 484 Y N 2.273 122.580 120.300 0.011 0.000 1.978 484 Y HA 0.050 4.600 4.550 0.000 0.000 0.247 484 Y C 1.562 177.491 175.900 0.049 0.000 1.102 484 Y CA -0.219 57.910 58.100 0.049 0.000 1.069 484 Y CB -1.163 37.328 38.460 0.052 0.000 0.954 484 Y HN 0.161 nan 8.280 nan 0.000 0.488 485 I N 2.586 123.268 120.570 0.186 0.000 2.792 485 I HA -0.081 4.089 4.170 0.000 0.000 0.284 485 I C 0.342 176.470 176.117 0.018 0.000 1.166 485 I CA 0.576 61.914 61.300 0.063 0.000 1.375 485 I CB -0.296 37.635 38.000 -0.115 0.000 1.421 485 I HN 0.185 nan 8.210 nan 0.000 0.544 486 K N 5.388 125.822 120.400 0.057 0.000 2.464 486 K HA 0.165 4.485 4.320 0.000 0.000 0.253 486 K C -0.204 176.433 176.600 0.063 0.000 0.933 486 K CA -0.599 55.711 56.287 0.039 0.000 0.801 486 K CB 1.643 34.167 32.500 0.041 0.000 1.271 486 K HN 0.503 nan 8.250 nan 0.000 0.430 487 D N 2.068 122.491 120.400 0.038 0.000 3.012 487 D HA -0.215 4.425 4.640 0.000 0.000 0.222 487 D C -0.305 176.019 176.300 0.040 0.000 1.167 487 D CA 1.910 55.937 54.000 0.046 0.000 0.854 487 D CB -0.860 39.988 40.800 0.080 0.000 1.107 487 D HN 0.903 nan 8.370 nan 0.000 0.421 488 D N -1.605 118.810 120.400 0.025 0.000 2.945 488 D HA -0.194 4.446 4.640 0.000 0.000 0.225 488 D C -0.426 175.905 176.300 0.052 0.000 1.158 488 D CA 2.009 56.027 54.000 0.030 0.000 0.805 488 D CB -1.034 39.779 40.800 0.023 0.000 1.098 488 D HN 0.743 nan 8.370 nan 0.000 0.426 489 T N -2.252 112.337 114.554 0.058 0.000 2.868 489 T HA 0.690 5.040 4.350 0.000 0.000 0.306 489 T C -0.019 174.701 174.700 0.033 0.000 1.224 489 T CA -0.743 61.360 62.100 0.004 0.000 1.012 489 T CB 1.831 70.660 68.868 -0.065 0.000 1.221 489 T HN 0.504 nan 8.240 nan 0.000 0.499 490 I N -1.007 119.496 120.570 -0.112 0.000 2.582 490 I HA 0.777 4.947 4.170 0.000 0.000 0.292 490 I C -1.733 174.220 176.117 -0.273 0.000 1.066 490 I CA -1.374 59.896 61.300 -0.050 0.000 1.053 490 I CB 1.922 39.905 38.000 -0.029 0.000 1.241 490 I HN 0.530 nan 8.210 nan 0.000 0.421 491 F N 5.303 125.268 119.950 0.025 0.000 2.458 491 F HA 0.679 5.206 4.527 0.000 0.000 0.336 491 F C -0.110 175.718 175.800 0.047 0.000 1.114 491 F CA -0.509 57.513 58.000 0.036 0.000 0.987 491 F CB 1.950 40.981 39.000 0.052 0.000 1.130 491 F HN 0.304 nan 8.300 nan 0.000 0.458 492 I N 2.793 123.492 120.570 0.216 0.000 2.693 492 I HA 0.446 4.616 4.170 0.000 0.000 0.303 492 I C -0.655 175.552 176.117 0.150 0.000 1.025 492 I CA -0.813 60.602 61.300 0.193 0.000 1.086 492 I CB 2.193 40.347 38.000 0.257 0.000 1.268 492 I HN 0.435 nan 8.210 nan 0.000 0.440 493 K N 4.759 125.198 120.400 0.064 0.000 2.705 493 K HA 0.439 4.759 4.320 0.000 0.000 0.238 493 K C -1.838 174.706 176.600 -0.093 0.000 0.996 493 K CA -0.421 55.851 56.287 -0.024 0.000 1.007 493 K CB 1.324 33.804 32.500 -0.034 0.000 1.206 493 K HN 0.428 nan 8.250 nan 0.000 0.488 494 V N 6.279 126.062 119.914 -0.219 0.000 2.370 494 V HA 0.192 4.313 4.120 0.000 0.000 0.257 494 V C 0.535 176.468 176.094 -0.268 0.000 1.064 494 V CA -0.268 61.862 62.300 -0.283 0.000 0.975 494 V CB 0.280 31.861 31.823 -0.404 0.000 1.067 494 V HN 0.651 nan 8.190 nan 0.000 0.485 495 I N 5.304 125.798 120.570 -0.126 0.000 2.212 495 I HA 0.108 4.278 4.170 0.000 0.000 0.285 495 I C 0.417 176.541 176.117 0.012 0.000 1.116 495 I CA 0.050 61.328 61.300 -0.036 0.000 1.644 495 I CB 0.292 38.270 38.000 -0.037 0.000 1.485 495 I HN 0.321 nan 8.210 nan 0.000 0.728 496 V N 3.570 123.585 119.914 0.168 0.000 2.599 496 V HA -0.126 3.994 4.120 0.000 0.000 0.300 496 V C 0.446 176.616 176.094 0.126 0.000 1.034 496 V CA 0.421 62.844 62.300 0.206 0.000 1.115 496 V CB 1.063 33.191 31.823 0.508 0.000 0.934 496 V HN 0.568 nan 8.190 nan 0.000 0.485 497 D N 4.035 124.453 120.400 0.030 0.000 2.352 497 D HA 0.230 4.870 4.640 0.000 0.000 0.245 497 D C 0.789 177.111 176.300 0.036 0.000 1.224 497 D CA 0.218 54.228 54.000 0.017 0.000 0.879 497 D CB 1.277 42.057 40.800 -0.034 0.000 1.057 497 D HN 0.594 nan 8.370 nan 0.000 0.491 498 T N 1.043 115.643 114.554 0.078 0.000 3.018 498 T HA -0.055 4.295 4.350 0.000 0.000 0.246 498 T C 1.863 176.608 174.700 0.074 0.000 1.026 498 T CA 0.321 62.480 62.100 0.098 0.000 1.081 498 T CB 0.016 68.965 68.868 0.136 0.000 0.970 498 T HN 0.375 nan 8.240 nan 0.000 0.475 499 S N 1.523 117.261 115.700 0.063 0.000 2.368 499 S HA -0.173 4.297 4.470 0.000 0.000 0.226 499 S C 0.738 175.360 174.600 0.036 0.000 1.044 499 S CA 1.418 59.648 58.200 0.051 0.000 1.062 499 S CB -0.626 62.599 63.200 0.042 0.000 0.931 499 S HN 0.573 nan 8.310 nan 0.000 0.440 500 D N 1.527 121.941 120.400 0.023 0.000 2.458 500 D HA 0.328 4.968 4.640 0.000 0.000 0.243 500 D C -0.242 176.067 176.300 0.016 0.000 1.146 500 D CA 0.486 54.493 54.000 0.012 0.000 0.877 500 D CB 0.285 41.083 40.800 -0.004 0.000 1.176 500 D HN 0.281 nan 8.370 nan 0.000 0.461 501 L N 4.091 125.323 121.223 0.015 0.000 1.541 501 L HA -0.116 4.224 4.340 0.000 0.000 0.531 501 L C -1.886 174.997 176.870 0.021 0.000 1.000 501 L CA -0.784 54.066 54.840 0.016 0.000 1.155 501 L CB -1.300 40.772 42.059 0.021 0.000 1.977 501 L HN 0.515 nan 8.230 nan 0.000 1.079 502 P HA -0.122 nan 4.420 nan 0.000 0.223 502 P C -0.139 177.175 177.300 0.023 0.000 0.816 502 P CA 1.792 64.902 63.100 0.016 0.000 1.074 502 P CB 0.088 31.793 31.700 0.008 0.000 0.700 503 D N -4.110 116.301 120.400 0.019 0.000 3.109 503 D HA 0.017 4.657 4.640 0.000 0.000 0.266 503 D C -2.585 173.723 176.300 0.014 0.000 0.926 503 D CA -0.574 53.442 54.000 0.027 0.000 0.838 503 D CB -0.596 40.229 40.800 0.042 0.000 3.234 503 D HN -0.068 nan 8.370 nan 0.000 0.507 504 P HA 0.000 nan 4.420 nan 0.000 0.216 504 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 504 P CB 0.000 31.693 31.700 -0.012 0.000 0.726