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 1k9v_1_F DATA FIRST_RESID 301 DATA SEQUENCE MRIGIISVGP GNIMNLYRGV KRASENFEDV SIELVESPRN DLYDLLFIPG DATA SEQUENCE VGHFGEGMRR LRENDLIDFV RKHVEDERYV VGVCLGMQLL FEESEEAPGV DATA SEQUENCE KGLSLIEGNV VKLRSRRLPH MGWNEVIFKD TFPNGYYYFV HTYRAVCEEE DATA SEQUENCE HVLGTTEYDG EIFPSAVRKG RILGFQFHPE KSSKIGRKLL EKVIECSLSR 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 301 M HA 0.000 nan 4.480 nan 0.000 0.227 301 M C 0.000 176.346 176.300 0.077 0.000 1.140 301 M CA 0.000 55.323 55.300 0.039 0.000 0.988 301 M CB 0.000 32.623 32.600 0.038 0.000 1.302 302 R N 1.646 122.216 120.500 0.117 0.000 2.229 302 R HA 0.671 5.010 4.340 -0.002 0.000 0.332 302 R C -1.113 175.386 176.300 0.332 0.000 0.989 302 R CA -0.245 55.983 56.100 0.213 0.000 0.842 302 R CB 0.928 31.328 30.300 0.166 0.000 1.119 302 R HN 0.373 nan 8.270 nan 0.000 0.456 303 I N 1.886 122.632 120.570 0.293 0.000 2.359 303 I HA 0.391 4.561 4.170 -0.002 0.000 0.294 303 I C 0.634 176.831 176.117 0.133 0.000 0.987 303 I CA -0.428 61.013 61.300 0.235 0.000 1.225 303 I CB 1.964 40.086 38.000 0.203 0.000 1.366 303 I HN 0.651 nan 8.210 nan 0.000 0.466 304 G N 6.923 115.613 108.800 -0.184 0.000 2.495 304 G HA2 0.763 4.722 3.960 -0.002 0.000 0.318 304 G HA3 0.763 4.722 3.960 -0.002 0.000 0.318 304 G C -0.930 173.844 174.900 -0.210 0.000 1.257 304 G CA -0.441 44.253 45.100 -0.677 0.000 0.962 304 G HN 0.486 nan 8.290 nan 0.000 0.483 305 I N 2.610 123.096 120.570 -0.140 0.000 2.439 305 I HA 0.261 4.430 4.170 -0.002 0.000 0.283 305 I C -0.068 176.017 176.117 -0.053 0.000 1.023 305 I CA -0.648 60.640 61.300 -0.019 0.000 1.100 305 I CB 2.030 40.023 38.000 -0.011 0.000 1.238 305 I HN 0.257 nan 8.210 nan 0.000 0.445 306 I N 5.338 125.894 120.570 -0.024 0.000 2.662 306 I HA -0.056 4.113 4.170 -0.002 0.000 0.285 306 I C 1.212 177.315 176.117 -0.024 0.000 1.161 306 I CA 0.584 61.872 61.300 -0.020 0.000 1.415 306 I CB 0.810 38.808 38.000 -0.003 0.000 1.385 306 I HN 0.709 nan 8.210 nan 0.000 0.552 307 S N 4.379 120.057 115.700 -0.037 0.000 2.568 307 S HA 0.069 4.538 4.470 -0.002 0.000 0.232 307 S C 1.075 175.655 174.600 -0.035 0.000 0.975 307 S CA -0.094 58.080 58.200 -0.043 0.000 0.949 307 S CB 0.044 63.203 63.200 -0.069 0.000 0.829 307 S HN 0.639 nan 8.310 nan 0.000 0.479 308 V N -0.045 119.852 119.914 -0.028 0.000 2.492 308 V HA 0.421 4.540 4.120 -0.002 0.000 0.241 308 V C 1.456 177.535 176.094 -0.023 0.000 1.041 308 V CA 0.636 62.920 62.300 -0.027 0.000 1.057 308 V CB -1.761 30.046 31.823 -0.027 0.000 0.711 308 V HN 0.427 nan 8.190 nan 0.000 0.468 309 G N 2.334 111.120 108.800 -0.023 0.000 2.765 309 G HA2 0.190 4.149 3.960 -0.002 0.000 0.230 309 G HA3 0.190 4.149 3.960 -0.002 0.000 0.230 309 G C -2.350 172.542 174.900 -0.014 0.000 1.238 309 G CA -0.022 45.064 45.100 -0.024 0.000 0.854 309 G HN 0.523 nan 8.290 nan 0.000 0.579 310 P HA 0.302 nan 4.420 nan 0.000 0.267 310 P C 0.715 178.025 177.300 0.016 0.000 1.195 310 P CA 1.631 64.730 63.100 -0.001 0.000 0.773 310 P CB 0.341 32.043 31.700 0.003 0.000 0.837 311 G N 1.119 109.931 108.800 0.020 0.000 2.716 311 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.686 311 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.686 311 G C -0.554 174.361 174.900 0.025 0.000 1.337 311 G CA -0.854 44.267 45.100 0.034 0.000 0.829 311 G HN 0.717 nan 8.290 nan 0.000 0.599 312 N N -0.123 118.592 118.700 0.026 0.000 2.520 312 N HA 0.348 5.087 4.740 -0.002 0.000 0.273 312 N C 1.417 176.943 175.510 0.027 0.000 1.155 312 N CA 0.315 53.375 53.050 0.017 0.000 0.967 312 N CB 0.853 39.348 38.487 0.014 0.000 1.092 312 N HN 1.035 nan 8.380 nan 0.000 0.457 313 I N 0.990 121.570 120.570 0.017 0.000 4.082 313 I HA 0.182 4.351 4.170 -0.002 0.000 0.337 313 I C 1.536 177.680 176.117 0.044 0.000 1.352 313 I CA 0.022 61.336 61.300 0.024 0.000 1.097 313 I CB 0.018 38.020 38.000 0.003 0.000 1.048 313 I HN 0.315 nan 8.210 nan 0.000 0.393 314 M N 1.297 120.924 119.600 0.045 0.000 2.213 314 M HA -0.095 4.385 4.480 -0.002 0.000 0.263 314 M C 1.783 178.153 176.300 0.117 0.000 1.062 314 M CA 1.312 56.671 55.300 0.099 0.000 1.105 314 M CB -1.405 31.235 32.600 0.066 0.000 1.385 314 M HN 0.429 nan 8.290 nan 0.000 0.417 315 N N 0.443 119.179 118.700 0.060 0.000 2.084 315 N HA -0.133 4.606 4.740 -0.002 0.000 0.190 315 N C 1.764 177.286 175.510 0.020 0.000 1.030 315 N CA 0.986 54.057 53.050 0.034 0.000 0.849 315 N CB -0.452 38.046 38.487 0.019 0.000 1.012 315 N HN 0.292 nan 8.380 nan 0.000 0.423 316 L N 0.554 121.791 121.223 0.022 0.000 2.131 316 L HA -0.178 4.162 4.340 -0.002 0.000 0.210 316 L C 2.101 178.922 176.870 -0.081 0.000 1.092 316 L CA 1.483 56.299 54.840 -0.040 0.000 0.759 316 L CB -0.802 41.227 42.059 -0.050 0.000 0.903 316 L HN 0.156 nan 8.230 nan 0.000 0.435 317 Y N 1.346 121.572 120.300 -0.123 0.000 2.163 317 Y HA -0.222 4.327 4.550 -0.002 0.000 0.288 317 Y C 2.792 178.637 175.900 -0.092 0.000 1.136 317 Y CA 1.798 59.824 58.100 -0.123 0.000 1.147 317 Y CB -0.305 38.109 38.460 -0.077 0.000 0.987 317 Y HN 0.103 nan 8.280 nan 0.000 0.509 318 R N -0.264 120.117 120.500 -0.199 0.000 2.083 318 R HA -0.140 4.199 4.340 -0.002 0.000 0.237 318 R C 2.617 178.785 176.300 -0.220 0.000 1.137 318 R CA 1.315 57.261 56.100 -0.256 0.000 0.951 318 R CB -1.165 29.087 30.300 -0.080 0.000 0.851 318 R HN 0.523 nan 8.270 nan 0.000 0.434 319 G N 0.712 109.428 108.800 -0.140 0.000 2.491 319 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.218 319 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.218 319 G C 1.488 176.304 174.900 -0.141 0.000 1.180 319 G CA 1.002 46.040 45.100 -0.104 0.000 0.774 319 G HN 0.158 nan 8.290 nan 0.000 0.562 320 V N 0.744 120.522 119.914 -0.227 0.000 2.407 320 V HA -0.136 3.983 4.120 -0.002 0.000 0.248 320 V C 2.653 178.632 176.094 -0.192 0.000 1.055 320 V CA 2.228 64.383 62.300 -0.241 0.000 1.049 320 V CB -0.349 31.229 31.823 -0.408 0.000 0.662 320 V HN 0.449 nan 8.190 nan 0.000 0.455 321 K N 0.564 120.777 120.400 -0.312 0.000 1.985 321 K HA -0.221 4.098 4.320 -0.002 0.000 0.210 321 K C 2.500 179.018 176.600 -0.136 0.000 1.047 321 K CA 2.087 58.196 56.287 -0.297 0.000 0.932 321 K CB -0.282 31.892 32.500 -0.543 0.000 0.716 321 K HN 0.360 nan 8.250 nan 0.000 0.439 322 R N 0.476 120.901 120.500 -0.126 0.000 2.127 322 R HA -0.052 4.287 4.340 -0.002 0.000 0.238 322 R C 2.235 178.538 176.300 0.005 0.000 1.134 322 R CA 1.875 57.944 56.100 -0.053 0.000 0.975 322 R CB -1.501 28.769 30.300 -0.050 0.000 0.865 322 R HN 0.527 nan 8.270 nan 0.000 0.447 323 A N 1.016 123.846 122.820 0.016 0.000 1.968 323 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 323 A C 2.435 180.149 177.584 0.218 0.000 1.169 323 A CA 1.699 53.797 52.037 0.102 0.000 0.638 323 A CB -0.295 18.753 19.000 0.080 0.000 0.812 323 A HN 0.812 nan 8.150 nan 0.000 0.446 324 S N -1.036 114.746 115.700 0.138 0.000 2.603 324 S HA 0.211 4.680 4.470 -0.002 0.000 0.220 324 S C 1.554 176.316 174.600 0.269 0.000 0.967 324 S CA 1.118 59.441 58.200 0.204 0.000 0.920 324 S CB -0.302 62.935 63.200 0.061 0.000 0.773 324 S HN 0.719 nan 8.310 nan 0.000 0.529 325 E N 2.446 122.744 120.200 0.163 0.000 2.017 325 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 325 E C 2.037 178.675 176.600 0.063 0.000 0.997 325 E CA 1.630 58.083 56.400 0.087 0.000 0.804 325 E CB -2.220 27.497 29.700 0.029 0.000 0.757 325 E HN 0.942 nan 8.360 nan 0.000 0.448 326 N N -0.362 118.325 118.700 -0.021 0.000 2.586 326 N HA 0.178 4.917 4.740 -0.002 0.000 0.191 326 N C 0.846 176.104 175.510 -0.420 0.000 1.085 326 N CA 1.350 54.239 53.050 -0.267 0.000 0.921 326 N CB -0.572 37.650 38.487 -0.443 0.000 0.954 326 N HN 0.402 nan 8.380 nan 0.000 0.448 327 F N -1.525 118.425 119.950 0.001 0.000 2.695 327 F HA 0.818 5.345 4.527 -0.001 0.000 0.392 327 F C 0.452 176.255 175.800 0.006 0.000 1.209 327 F CA -1.030 56.972 58.000 0.003 0.000 1.138 327 F CB 0.954 39.957 39.000 0.005 0.000 1.557 327 F HN 0.040 nan 8.300 nan 0.000 0.496 328 E N -1.029 119.316 120.200 0.240 0.000 2.423 328 E HA 0.330 4.679 4.350 -0.002 0.000 0.280 328 E C -1.708 174.952 176.600 0.101 0.000 1.030 328 E CA -0.871 55.608 56.400 0.130 0.000 0.812 328 E CB 1.365 31.114 29.700 0.083 0.000 1.313 328 E HN 0.494 nan 8.360 nan 0.000 0.456 329 D N -0.129 120.315 120.400 0.074 0.000 3.017 329 D HA -0.107 4.533 4.640 -0.002 0.000 0.220 329 D C -0.948 175.388 176.300 0.061 0.000 1.141 329 D CA 1.030 55.065 54.000 0.059 0.000 0.848 329 D CB -1.176 39.654 40.800 0.051 0.000 1.102 329 D HN 0.129 nan 8.370 nan 0.000 0.427 330 V N 0.551 120.507 119.914 0.070 0.000 2.318 330 V HA 0.484 4.603 4.120 -0.002 0.000 0.271 330 V C 0.473 176.616 176.094 0.080 0.000 1.030 330 V CA -0.491 61.848 62.300 0.066 0.000 0.844 330 V CB 1.729 33.587 31.823 0.059 0.000 1.015 330 V HN 0.200 nan 8.190 nan 0.000 0.460 331 S N 5.903 121.661 115.700 0.098 0.000 2.508 331 S HA 0.758 5.227 4.470 -0.002 0.000 0.284 331 S C -0.565 174.133 174.600 0.163 0.000 1.192 331 S CA -0.516 57.758 58.200 0.123 0.000 1.070 331 S CB 0.550 63.823 63.200 0.123 0.000 1.004 331 S HN 0.555 nan 8.310 nan 0.000 0.493 332 I N 3.901 124.578 120.570 0.177 0.000 2.436 332 I HA 0.495 4.664 4.170 -0.002 0.000 0.289 332 I C -0.400 175.852 176.117 0.225 0.000 1.010 332 I CA -0.507 60.922 61.300 0.215 0.000 1.098 332 I CB 1.932 40.081 38.000 0.248 0.000 1.266 332 I HN 0.617 nan 8.210 nan 0.000 0.434 333 E N 6.150 126.460 120.200 0.182 0.000 2.367 333 E HA 0.584 4.933 4.350 -0.002 0.000 0.273 333 E C -1.342 175.254 176.600 -0.007 0.000 0.903 333 E CA -0.980 55.491 56.400 0.119 0.000 0.764 333 E CB 3.097 32.952 29.700 0.258 0.000 1.252 333 E HN 0.399 nan 8.360 nan 0.000 0.446 334 L N 1.603 122.787 121.223 -0.066 0.000 2.312 334 L HA 0.406 4.745 4.340 -0.002 0.000 0.281 334 L C -0.530 176.310 176.870 -0.049 0.000 1.070 334 L CA -0.975 53.801 54.840 -0.107 0.000 0.805 334 L CB 1.158 43.119 42.059 -0.163 0.000 1.174 334 L HN 0.240 nan 8.230 nan 0.000 0.434 335 V N 3.195 123.073 119.914 -0.060 0.000 2.370 335 V HA 0.222 4.341 4.120 -0.002 0.000 0.283 335 V C 0.392 176.467 176.094 -0.032 0.000 1.023 335 V CA -0.303 61.985 62.300 -0.020 0.000 0.857 335 V CB 1.419 33.240 31.823 -0.002 0.000 0.985 335 V HN 0.849 nan 8.190 nan 0.000 0.443 336 E N 2.357 122.531 120.200 -0.044 0.000 2.453 336 E HA 0.188 4.538 4.350 -0.002 0.000 0.211 336 E C 0.431 176.987 176.600 -0.074 0.000 0.897 336 E CA 0.315 56.684 56.400 -0.051 0.000 1.063 336 E CB 1.200 30.872 29.700 -0.048 0.000 1.080 336 E HN 0.760 nan 8.360 nan 0.000 0.512 337 S N -0.564 115.063 115.700 -0.122 0.000 2.625 337 S HA 0.308 4.777 4.470 -0.002 0.000 0.271 337 S C -2.679 171.687 174.600 -0.391 0.000 1.161 337 S CA -1.241 56.850 58.200 -0.181 0.000 0.820 337 S CB 1.721 64.845 63.200 -0.125 0.000 1.137 337 S HN -0.296 nan 8.310 nan 0.000 0.470 338 P HA 0.082 nan 4.420 nan 0.000 0.230 338 P C 0.118 177.136 177.300 -0.471 0.000 1.158 338 P CA 0.430 63.082 63.100 -0.746 0.000 0.769 338 P CB -0.068 31.454 31.700 -0.296 0.000 0.807 339 R N 0.974 121.315 120.500 -0.266 0.000 5.015 339 R HA 0.112 4.451 4.340 -0.002 0.000 0.181 339 R C -0.129 176.103 176.300 -0.113 0.000 2.160 339 R CA 0.450 56.465 56.100 -0.141 0.000 1.752 339 R CB -1.183 29.062 30.300 -0.093 0.000 1.324 339 R HN 0.329 nan 8.270 nan 0.000 0.820 340 N N 1.259 119.880 118.700 -0.132 0.000 2.598 340 N HA 0.075 4.814 4.740 -0.002 0.000 0.263 340 N C -1.543 174.000 175.510 0.055 0.000 1.254 340 N CA -0.656 52.379 53.050 -0.025 0.000 0.863 340 N CB 2.204 40.755 38.487 0.106 0.000 1.586 340 N HN 0.189 nan 8.380 nan 0.000 0.491 341 D N 0.700 121.090 120.400 -0.017 0.000 2.253 341 D HA 0.247 4.886 4.640 -0.002 0.000 0.249 341 D C 0.392 176.651 176.300 -0.069 0.000 1.049 341 D CA -0.498 53.505 54.000 0.005 0.000 0.929 341 D CB 1.143 41.910 40.800 -0.054 0.000 1.176 341 D HN 0.165 nan 8.370 nan 0.000 0.437 342 L N 0.980 122.182 121.223 -0.036 0.000 2.749 342 L HA -0.157 4.182 4.340 -0.002 0.000 0.313 342 L C -0.182 176.655 176.870 -0.055 0.000 1.251 342 L CA 1.148 55.902 54.840 -0.143 0.000 0.867 342 L CB -0.777 41.106 42.059 -0.293 0.000 1.122 342 L HN 0.367 nan 8.230 nan 0.000 0.513 343 Y N -0.178 120.361 120.300 0.398 0.000 2.596 343 Y HA 0.441 4.991 4.550 -0.000 0.000 0.326 343 Y C 1.323 177.331 175.900 0.180 0.000 1.167 343 Y CA -0.019 58.225 58.100 0.240 0.000 1.246 343 Y CB 0.598 39.172 38.460 0.189 0.000 1.347 343 Y HN 0.649 nan 8.280 nan 0.000 0.515 344 D N 0.201 120.765 120.400 0.272 0.000 2.301 344 D HA 0.215 4.854 4.640 -0.002 0.000 0.206 344 D C -0.015 176.376 176.300 0.151 0.000 0.979 344 D CA 0.408 54.511 54.000 0.172 0.000 0.874 344 D CB 0.393 41.248 40.800 0.093 0.000 0.968 344 D HN 0.332 nan 8.370 nan 0.000 0.510 345 L N 0.739 122.035 121.223 0.122 0.000 2.404 345 L HA 0.571 4.910 4.340 -0.002 0.000 0.272 345 L C -1.864 174.970 176.870 -0.062 0.000 0.980 345 L CA -0.783 54.051 54.840 -0.011 0.000 0.836 345 L CB 2.222 44.258 42.059 -0.039 0.000 1.238 345 L HN 0.253 nan 8.230 nan 0.000 0.408 346 L N 4.793 125.885 121.223 -0.218 0.000 2.325 346 L HA 0.567 4.906 4.340 -0.002 0.000 0.281 346 L C -1.327 175.369 176.870 -0.290 0.000 1.004 346 L CA 0.101 54.765 54.840 -0.293 0.000 0.823 346 L CB 1.361 43.092 42.059 -0.548 0.000 1.236 346 L HN 0.279 nan 8.230 nan 0.000 0.415 347 F N 5.654 125.513 119.950 -0.153 0.000 2.408 347 F HA 0.524 5.050 4.527 -0.002 0.000 0.344 347 F C 0.273 176.010 175.800 -0.105 0.000 1.112 347 F CA -0.260 57.682 58.000 -0.097 0.000 1.096 347 F CB 1.289 40.255 39.000 -0.057 0.000 1.129 347 F HN 0.263 nan 8.300 nan 0.000 0.486 348 I N 6.208 126.821 120.570 0.073 0.000 2.428 348 I HA 0.267 4.437 4.170 -0.002 0.000 0.279 348 I C -2.333 173.802 176.117 0.029 0.000 1.040 348 I CA -1.766 59.540 61.300 0.010 0.000 1.171 348 I CB 0.933 38.898 38.000 -0.058 0.000 1.312 348 I HN 0.320 nan 8.210 nan 0.000 0.470 349 P HA 0.671 nan 4.420 nan 0.000 0.332 349 P C -0.171 177.131 177.300 0.003 0.000 1.298 349 P CA -0.430 62.686 63.100 0.028 0.000 0.755 349 P CB 1.907 33.630 31.700 0.038 0.000 1.465 350 G N -2.714 106.096 108.800 0.017 0.000 2.316 350 G HA2 0.317 4.276 3.960 -0.002 0.000 0.468 350 G HA3 0.317 4.276 3.960 -0.002 0.000 0.468 350 G C -2.138 172.791 174.900 0.049 0.000 1.523 350 G CA -0.592 44.521 45.100 0.022 0.000 0.972 350 G HN 0.398 nan 8.290 nan 0.000 0.667 351 V N 1.458 121.418 119.914 0.075 0.000 2.577 351 V HA 0.925 5.044 4.120 -0.002 0.000 0.294 351 V C 0.701 176.860 176.094 0.110 0.000 1.052 351 V CA 0.834 63.204 62.300 0.116 0.000 0.891 351 V CB 0.948 32.870 31.823 0.165 0.000 1.017 351 V HN 2.567 nan 8.190 nan 0.000 0.436 352 G N 3.715 112.601 108.800 0.144 0.000 2.404 352 G HA2 0.222 4.181 3.960 -0.002 0.000 0.253 352 G HA3 0.222 4.181 3.960 -0.002 0.000 0.253 352 G C -1.251 173.838 174.900 0.314 0.000 1.253 352 G CA -0.821 44.406 45.100 0.211 0.000 0.917 352 G HN 0.634 nan 8.290 nan 0.000 0.480 353 H N -0.348 118.740 119.070 0.029 0.000 2.467 353 H HA 0.390 4.945 4.556 -0.002 0.000 0.331 353 H C 0.910 176.262 175.328 0.040 0.000 1.120 353 H CA -0.454 55.608 56.048 0.024 0.000 1.270 353 H CB 2.099 31.873 29.762 0.019 0.000 1.466 353 H HN 0.311 nan 8.280 nan 0.000 0.504 354 F N 2.553 122.485 119.950 -0.030 0.000 2.063 354 F HA -0.268 4.258 4.527 -0.001 0.000 0.298 354 F C 2.367 178.159 175.800 -0.012 0.000 1.105 354 F CA 2.199 60.167 58.000 -0.054 0.000 1.215 354 F CB -0.512 38.406 39.000 -0.136 0.000 0.972 354 F HN 0.733 nan 8.300 nan 0.000 0.483 355 G N -0.982 107.967 108.800 0.250 0.000 2.446 355 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.217 355 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.217 355 G C 1.506 176.431 174.900 0.041 0.000 1.168 355 G CA 0.975 46.160 45.100 0.143 0.000 0.771 355 G HN 0.512 nan 8.290 nan 0.000 0.551 356 E N 0.264 120.484 120.200 0.034 0.000 2.107 356 E HA 0.019 4.368 4.350 -0.002 0.000 0.191 356 E C 2.635 179.211 176.600 -0.041 0.000 0.982 356 E CA 0.912 57.305 56.400 -0.011 0.000 0.809 356 E CB -0.555 29.128 29.700 -0.028 0.000 0.756 356 E HN 0.304 nan 8.360 nan 0.000 0.459 357 G N 1.312 110.074 108.800 -0.063 0.000 2.476 357 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.218 357 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.218 357 G C 1.518 176.330 174.900 -0.145 0.000 1.164 357 G CA 1.133 46.163 45.100 -0.116 0.000 0.768 357 G HN 0.197 nan 8.290 nan 0.000 0.560 358 M N 0.056 119.541 119.600 -0.192 0.000 2.229 358 M HA 0.082 4.562 4.480 -0.002 0.000 0.264 358 M C 2.362 178.617 176.300 -0.074 0.000 1.063 358 M CA 0.866 56.072 55.300 -0.157 0.000 1.114 358 M CB -0.937 31.566 32.600 -0.162 0.000 1.387 358 M HN 0.327 nan 8.290 nan 0.000 0.420 359 R N 0.516 120.986 120.500 -0.051 0.000 2.081 359 R HA -0.089 4.250 4.340 -0.002 0.000 0.235 359 R C 2.226 178.508 176.300 -0.030 0.000 1.131 359 R CA 1.322 57.405 56.100 -0.028 0.000 0.960 359 R CB 0.008 30.297 30.300 -0.017 0.000 0.856 359 R HN 0.283 nan 8.270 nan 0.000 0.436 360 R N 0.232 120.710 120.500 -0.037 0.000 2.148 360 R HA -0.055 4.284 4.340 -0.002 0.000 0.227 360 R C 2.272 178.554 176.300 -0.031 0.000 1.103 360 R CA 0.932 57.013 56.100 -0.032 0.000 0.983 360 R CB -0.158 30.122 30.300 -0.033 0.000 0.874 360 R HN 0.325 nan 8.270 nan 0.000 0.451 361 L N 0.718 121.918 121.223 -0.039 0.000 2.044 361 L HA -0.127 4.212 4.340 -0.002 0.000 0.205 361 L C 2.755 179.617 176.870 -0.015 0.000 1.075 361 L CA 1.340 56.163 54.840 -0.028 0.000 0.747 361 L CB -0.419 41.613 42.059 -0.045 0.000 0.903 361 L HN 0.221 nan 8.230 nan 0.000 0.435 362 R N 0.328 120.817 120.500 -0.018 0.000 2.073 362 R HA -0.141 4.198 4.340 -0.002 0.000 0.229 362 R C 1.756 178.051 176.300 -0.009 0.000 1.120 362 R CA 1.205 57.300 56.100 -0.008 0.000 0.967 362 R CB -0.612 29.684 30.300 -0.007 0.000 0.862 362 R HN 0.330 nan 8.270 nan 0.000 0.436 363 E N 0.736 120.928 120.200 -0.013 0.000 2.219 363 E HA -0.104 4.245 4.350 -0.002 0.000 0.198 363 E C 0.697 177.287 176.600 -0.016 0.000 0.998 363 E CA 0.957 57.349 56.400 -0.014 0.000 0.818 363 E CB 0.003 29.693 29.700 -0.016 0.000 0.741 363 E HN 0.436 nan 8.360 nan 0.000 0.477 364 N N 1.076 119.766 118.700 -0.018 0.000 2.234 364 N HA -0.037 4.702 4.740 -0.002 0.000 0.227 364 N C -0.699 174.798 175.510 -0.023 0.000 1.151 364 N CA 0.078 53.114 53.050 -0.024 0.000 0.865 364 N CB 0.694 39.164 38.487 -0.028 0.000 1.066 364 N HN 0.005 nan 8.380 nan 0.000 0.515 365 D N 1.007 121.401 120.400 -0.010 0.000 2.802 365 D HA -0.188 4.451 4.640 -0.002 0.000 0.229 365 D C 0.430 176.742 176.300 0.020 0.000 1.203 365 D CA 0.448 54.450 54.000 0.003 0.000 0.712 365 D CB -0.939 39.856 40.800 -0.008 0.000 0.973 365 D HN 0.368 nan 8.370 nan 0.000 0.407 366 L N 0.815 122.065 121.223 0.045 0.000 2.781 366 L HA 0.250 4.589 4.340 -0.002 0.000 0.245 366 L C 2.422 179.380 176.870 0.148 0.000 1.118 366 L CA -0.447 54.461 54.840 0.113 0.000 0.918 366 L CB -0.004 42.105 42.059 0.083 0.000 1.246 366 L HN 0.232 nan 8.230 nan 0.000 0.526 367 I N 0.905 121.521 120.570 0.076 0.000 2.069 367 I HA -0.371 3.798 4.170 -0.002 0.000 0.237 367 I C 2.149 178.312 176.117 0.077 0.000 1.053 367 I CA 2.208 63.539 61.300 0.051 0.000 1.311 367 I CB -0.170 37.841 38.000 0.019 0.000 1.030 367 I HN 0.317 nan 8.210 nan 0.000 0.398 368 D N 0.416 120.870 120.400 0.090 0.000 2.149 368 D HA -0.279 4.360 4.640 -0.002 0.000 0.198 368 D C 2.075 178.470 176.300 0.159 0.000 0.990 368 D CA 1.151 55.207 54.000 0.094 0.000 0.839 368 D CB -0.131 40.720 40.800 0.085 0.000 0.948 368 D HN 0.245 nan 8.370 nan 0.000 0.460 369 F N 0.258 120.242 119.950 0.057 0.000 2.161 369 F HA -0.150 4.376 4.527 -0.002 0.000 0.300 369 F C 1.987 177.917 175.800 0.217 0.000 1.089 369 F CA 0.970 59.044 58.000 0.124 0.000 1.282 369 F CB -0.392 38.685 39.000 0.128 0.000 1.010 369 F HN -0.067 nan 8.300 nan 0.000 0.485 370 V N 0.389 120.374 119.914 0.119 0.000 2.323 370 V HA -0.221 3.898 4.120 -0.002 0.000 0.244 370 V C 2.445 178.527 176.094 -0.020 0.000 1.041 370 V CA 1.959 64.248 62.300 -0.018 0.000 1.025 370 V CB -0.593 31.212 31.823 -0.031 0.000 0.656 370 V HN 0.196 nan 8.190 nan 0.000 0.451 371 R N 0.085 120.580 120.500 -0.007 0.000 2.127 371 R HA -0.187 4.152 4.340 -0.002 0.000 0.238 371 R C 2.374 178.651 176.300 -0.038 0.000 1.134 371 R CA 1.420 57.503 56.100 -0.029 0.000 0.975 371 R CB -0.303 29.986 30.300 -0.017 0.000 0.865 371 R HN 0.441 nan 8.270 nan 0.000 0.447 372 K N -0.070 120.307 120.400 -0.038 0.000 2.097 372 K HA -0.149 4.170 4.320 -0.002 0.000 0.205 372 K C 1.787 178.281 176.600 -0.177 0.000 1.050 372 K CA 1.211 57.440 56.287 -0.097 0.000 0.938 372 K CB 0.038 32.480 32.500 -0.096 0.000 0.718 372 K HN 0.356 nan 8.250 nan 0.000 0.442 373 H N -0.431 118.505 119.070 -0.224 0.000 2.389 373 H HA -0.079 4.476 4.556 -0.001 0.000 0.299 373 H C 2.157 177.393 175.328 -0.153 0.000 1.081 373 H CA 1.460 57.381 56.048 -0.211 0.000 1.345 373 H CB 0.254 29.860 29.762 -0.261 0.000 1.393 373 H HN 0.029 nan 8.280 nan 0.000 0.520 374 V N 0.965 120.861 119.914 -0.029 0.000 2.244 374 V HA -0.214 3.905 4.120 -0.002 0.000 0.244 374 V C 2.425 178.468 176.094 -0.086 0.000 1.042 374 V CA 1.868 64.120 62.300 -0.081 0.000 1.006 374 V CB -0.522 31.240 31.823 -0.102 0.000 0.641 374 V HN 0.392 nan 8.190 nan 0.000 0.446 375 E N 0.277 120.430 120.200 -0.078 0.000 2.114 375 E HA -0.301 4.048 4.350 -0.002 0.000 0.199 375 E C 1.120 177.675 176.600 -0.075 0.000 1.008 375 E CA 1.816 58.173 56.400 -0.072 0.000 0.810 375 E CB -0.153 29.510 29.700 -0.062 0.000 0.739 375 E HN 0.619 nan 8.360 nan 0.000 0.456 376 D N 0.264 120.610 120.400 -0.091 0.000 2.346 376 D HA 0.072 4.711 4.640 -0.002 0.000 0.248 376 D C 0.004 176.261 176.300 -0.072 0.000 1.173 376 D CA 1.024 54.969 54.000 -0.092 0.000 0.878 376 D CB -0.273 40.443 40.800 -0.140 0.000 0.919 376 D HN 0.376 nan 8.370 nan 0.000 0.513 377 E N 0.453 120.609 120.200 -0.074 0.000 2.269 377 E HA -0.278 4.071 4.350 -0.002 0.000 0.223 377 E C 0.128 176.693 176.600 -0.059 0.000 1.244 377 E CA 0.841 57.194 56.400 -0.079 0.000 0.713 377 E CB -1.907 27.757 29.700 -0.060 0.000 1.178 377 E HN 0.135 nan 8.360 nan 0.000 0.370 378 R N -1.436 119.040 120.500 -0.039 0.000 2.828 378 R HA 0.693 5.033 4.340 -0.002 0.000 0.264 378 R C -0.290 176.013 176.300 0.005 0.000 1.022 378 R CA -1.272 54.863 56.100 0.059 0.000 1.021 378 R CB 0.444 30.831 30.300 0.146 0.000 1.163 378 R HN 0.308 nan 8.270 nan 0.000 0.494 379 Y N 0.049 120.322 120.300 -0.045 0.000 2.393 379 Y HA 0.203 4.752 4.550 -0.002 0.000 0.338 379 Y C 0.377 176.166 175.900 -0.185 0.000 1.029 379 Y CA -0.129 57.907 58.100 -0.108 0.000 1.239 379 Y CB 0.937 39.330 38.460 -0.111 0.000 1.170 379 Y HN 0.038 nan 8.280 nan 0.000 0.515 380 V N 5.315 125.160 119.914 -0.116 0.000 2.409 380 V HA 0.450 4.569 4.120 -0.002 0.000 0.291 380 V C -0.613 175.331 176.094 -0.250 0.000 1.020 380 V CA -0.907 61.267 62.300 -0.210 0.000 0.848 380 V CB 1.595 33.298 31.823 -0.200 0.000 0.990 380 V HN 0.431 nan 8.190 nan 0.000 0.430 381 V N 3.880 123.588 119.914 -0.343 0.000 2.407 381 V HA 0.682 4.801 4.120 -0.002 0.000 0.291 381 V C 0.651 176.630 176.094 -0.193 0.000 1.018 381 V CA -0.419 61.686 62.300 -0.326 0.000 0.842 381 V CB 1.842 33.376 31.823 -0.482 0.000 0.996 381 V HN 0.936 nan 8.190 nan 0.000 0.426 382 G N 3.665 112.356 108.800 -0.183 0.000 2.338 382 G HA2 0.578 4.537 3.960 -0.002 0.000 0.298 382 G HA3 0.578 4.537 3.960 -0.002 0.000 0.298 382 G C -0.845 174.009 174.900 -0.076 0.000 1.140 382 G CA -0.311 44.720 45.100 -0.116 0.000 0.860 382 G HN 0.549 nan 8.290 nan 0.000 0.470 383 V N 2.473 122.376 119.914 -0.018 0.000 2.495 383 V HA 0.414 4.534 4.120 -0.002 0.000 0.298 383 V C 0.916 176.929 176.094 -0.135 0.000 1.031 383 V CA -0.462 61.807 62.300 -0.052 0.000 0.871 383 V CB 0.288 32.129 31.823 0.030 0.000 0.988 383 V HN 1.228 nan 8.190 nan 0.000 0.432 384 C N 3.124 122.276 119.300 -0.246 0.000 0.178 384 C HA -0.295 4.164 4.460 -0.002 0.000 0.017 384 C C 2.105 177.034 174.990 -0.101 0.000 0.173 384 C CA 1.202 60.067 59.018 -0.256 0.000 0.499 384 C CB -1.811 25.717 27.740 -0.352 0.000 3.212 384 C HN 1.005 nan 8.230 nan 0.000 1.118 385 L N 2.171 123.365 121.223 -0.049 0.000 2.131 385 L HA 0.135 4.474 4.340 -0.002 0.000 0.210 385 L C 2.233 179.087 176.870 -0.026 0.000 1.092 385 L CA 3.079 57.920 54.840 0.003 0.000 0.759 385 L CB -1.182 40.887 42.059 0.017 0.000 0.903 385 L HN 0.775 nan 8.230 nan 0.000 0.435 386 G N -0.648 108.123 108.800 -0.049 0.000 2.432 386 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.219 386 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.219 386 G C 1.623 176.488 174.900 -0.060 0.000 1.135 386 G CA 0.946 46.008 45.100 -0.063 0.000 0.767 386 G HN 0.505 nan 8.290 nan 0.000 0.550 387 M N -0.244 119.329 119.600 -0.045 0.000 2.132 387 M HA -0.033 4.446 4.480 -0.002 0.000 0.263 387 M C 2.611 178.995 176.300 0.139 0.000 1.065 387 M CA 1.497 56.785 55.300 -0.020 0.000 1.122 387 M CB -0.084 32.484 32.600 -0.053 0.000 1.365 387 M HN 0.240 nan 8.290 nan 0.000 0.411 388 Q N 0.315 120.219 119.800 0.173 0.000 2.119 388 Q HA -0.093 4.246 4.340 -0.002 0.000 0.201 388 Q C 1.980 178.217 176.000 0.394 0.000 0.972 388 Q CA 1.393 57.408 55.803 0.353 0.000 0.847 388 Q CB -0.190 28.741 28.738 0.321 0.000 0.903 388 Q HN 0.565 nan 8.270 nan 0.000 0.433 389 L N 0.582 121.830 121.223 0.041 0.000 2.349 389 L HA -0.178 4.161 4.340 -0.002 0.000 0.220 389 L C 1.946 178.782 176.870 -0.056 0.000 1.130 389 L CA 0.578 55.295 54.840 -0.205 0.000 0.791 389 L CB -0.394 41.491 42.059 -0.291 0.000 0.918 389 L HN 0.312 nan 8.230 nan 0.000 0.444 390 L N -1.472 119.732 121.223 -0.031 0.000 2.275 390 L HA -0.081 4.258 4.340 -0.002 0.000 0.215 390 L C 0.952 177.630 176.870 -0.321 0.000 1.119 390 L CA 0.660 55.359 54.840 -0.236 0.000 0.790 390 L CB -0.275 41.534 42.059 -0.417 0.000 0.919 390 L HN 0.060 nan 8.230 nan 0.000 0.443 391 F N -0.292 119.704 119.950 0.076 0.000 2.348 391 F HA 0.111 4.637 4.527 -0.001 0.000 0.308 391 F C 1.818 177.706 175.800 0.145 0.000 1.175 391 F CA -0.463 57.593 58.000 0.092 0.000 1.080 391 F CB 0.341 39.396 39.000 0.091 0.000 1.341 391 F HN -0.206 nan 8.300 nan 0.000 0.518 392 E N -0.157 120.231 120.200 0.313 0.000 2.072 392 E HA -0.061 4.288 4.350 -0.002 0.000 0.190 392 E C -0.100 176.607 176.600 0.179 0.000 0.982 392 E CA 1.131 57.647 56.400 0.194 0.000 0.803 392 E CB 0.090 29.867 29.700 0.129 0.000 0.755 392 E HN 0.646 nan 8.360 nan 0.000 0.453 393 E N -0.830 119.417 120.200 0.079 0.000 2.449 393 E HA 0.491 4.840 4.350 -0.002 0.000 0.278 393 E C -1.200 175.062 176.600 -0.562 0.000 1.059 393 E CA -0.942 55.350 56.400 -0.181 0.000 0.854 393 E CB 1.806 31.443 29.700 -0.105 0.000 1.465 393 E HN -0.058 nan 8.360 nan 0.000 0.462 394 S N -1.089 114.129 115.700 -0.805 0.000 2.537 394 S HA 0.190 4.659 4.470 -0.002 0.000 0.270 394 S C -0.076 174.260 174.600 -0.439 0.000 1.142 394 S CA -0.447 57.292 58.200 -0.767 0.000 0.870 394 S CB 1.769 64.126 63.200 -1.405 0.000 1.112 394 S HN 0.608 nan 8.310 nan 0.000 0.466 395 E N 1.802 121.868 120.200 -0.222 0.000 2.204 395 E HA -0.154 4.196 4.350 -0.002 0.000 0.194 395 E C 1.315 177.852 176.600 -0.106 0.000 0.989 395 E CA 0.824 57.182 56.400 -0.070 0.000 0.824 395 E CB -0.014 29.746 29.700 0.101 0.000 0.756 395 E HN 0.817 nan 8.360 nan 0.000 0.477 396 E N 0.687 120.671 120.200 -0.360 0.000 2.333 396 E HA -0.111 4.238 4.350 -0.002 0.000 0.198 396 E C -0.129 176.357 176.600 -0.189 0.000 1.007 396 E CA 0.684 56.822 56.400 -0.437 0.000 0.845 396 E CB 0.197 29.247 29.700 -1.082 0.000 0.766 396 E HN 0.143 nan 8.360 nan 0.000 0.507 397 A N 1.276 123.990 122.820 -0.176 0.000 2.839 397 A HA 0.356 4.675 4.320 -0.002 0.000 0.303 397 A C -2.815 174.737 177.584 -0.054 0.000 1.181 397 A CA -1.222 50.790 52.037 -0.042 0.000 0.808 397 A CB 0.669 19.720 19.000 0.085 0.000 1.391 397 A HN -0.027 nan 8.150 nan 0.000 0.433 398 P HA 0.361 nan 4.420 nan 0.000 0.266 398 P C 1.334 178.632 177.300 -0.003 0.000 1.195 398 P CA 1.993 65.074 63.100 -0.032 0.000 0.768 398 P CB 0.982 32.671 31.700 -0.018 0.000 0.838 399 G N 1.149 109.948 108.800 -0.001 0.000 2.347 399 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.247 399 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.247 399 G C 0.113 175.039 174.900 0.043 0.000 1.037 399 G CA 0.158 45.269 45.100 0.018 0.000 0.622 399 G HN 0.552 nan 8.290 nan 0.000 0.521 400 V N 2.439 122.393 119.914 0.066 0.000 2.439 400 V HA 0.373 4.492 4.120 -0.002 0.000 0.271 400 V C 0.877 177.084 176.094 0.189 0.000 1.040 400 V CA 0.223 62.599 62.300 0.128 0.000 1.002 400 V CB 1.306 33.243 31.823 0.191 0.000 1.000 400 V HN 0.506 nan 8.190 nan 0.000 0.477 401 K N 3.938 124.428 120.400 0.151 0.000 2.298 401 K HA 0.498 4.817 4.320 -0.002 0.000 0.280 401 K C 0.623 177.357 176.600 0.224 0.000 1.032 401 K CA -0.106 56.279 56.287 0.162 0.000 0.958 401 K CB 0.956 33.509 32.500 0.088 0.000 0.978 401 K HN 0.828 nan 8.250 nan 0.000 0.472 402 G N 2.421 111.400 108.800 0.299 0.000 2.543 402 G HA2 0.170 4.129 3.960 -0.002 0.000 0.290 402 G HA3 0.170 4.129 3.960 -0.002 0.000 0.290 402 G C 0.794 175.733 174.900 0.065 0.000 1.310 402 G CA -0.723 44.518 45.100 0.235 0.000 1.025 402 G HN 0.696 nan 8.290 nan 0.000 0.502 403 L N -0.346 120.866 121.223 -0.017 0.000 2.265 403 L HA -0.066 4.273 4.340 -0.002 0.000 0.215 403 L C 1.637 178.485 176.870 -0.037 0.000 1.117 403 L CA 1.038 55.850 54.840 -0.048 0.000 0.782 403 L CB -0.455 41.547 42.059 -0.095 0.000 0.914 403 L HN 0.565 nan 8.230 nan 0.000 0.441 404 S N -0.554 115.141 115.700 -0.009 0.000 3.581 404 S HA -0.184 4.285 4.470 -0.002 0.000 0.354 404 S C 1.039 175.579 174.600 -0.100 0.000 1.059 404 S CA 0.408 58.596 58.200 -0.021 0.000 1.060 404 S CB -1.679 61.527 63.200 0.009 0.000 0.908 404 S HN 0.386 nan 8.310 nan 0.000 0.475 405 L N -0.595 120.521 121.223 -0.179 0.000 2.418 405 L HA 0.290 4.629 4.340 -0.002 0.000 0.218 405 L C 0.769 177.446 176.870 -0.323 0.000 1.125 405 L CA 0.964 55.669 54.840 -0.226 0.000 0.835 405 L CB 0.016 41.930 42.059 -0.241 0.000 0.953 405 L HN 0.442 nan 8.230 nan 0.000 0.454 406 I N 0.219 120.529 120.570 -0.434 0.000 2.569 406 I HA 0.122 4.291 4.170 -0.002 0.000 0.290 406 I C -0.416 175.551 176.117 -0.250 0.000 1.088 406 I CA -0.857 60.125 61.300 -0.530 0.000 1.047 406 I CB 2.248 39.673 38.000 -0.959 0.000 1.237 406 I HN 0.018 nan 8.210 nan 0.000 0.421 407 E N 5.330 125.507 120.200 -0.039 0.000 2.415 407 E HA 0.481 4.830 4.350 -0.002 0.000 0.260 407 E C 0.155 176.967 176.600 0.354 0.000 1.016 407 E CA -0.091 56.399 56.400 0.151 0.000 0.924 407 E CB 0.968 30.762 29.700 0.156 0.000 0.961 407 E HN 0.851 nan 8.360 nan 0.000 0.459 408 G N 2.691 111.717 108.800 0.376 0.000 2.361 408 G HA2 0.091 4.050 3.960 -0.002 0.000 0.305 408 G HA3 0.091 4.050 3.960 -0.002 0.000 0.305 408 G C -1.312 173.730 174.900 0.237 0.000 1.367 408 G CA -0.519 44.775 45.100 0.323 0.000 0.951 408 G HN 0.749 nan 8.290 nan 0.000 0.615 409 N N -1.882 116.796 118.700 -0.035 0.000 2.761 409 N HA 0.743 5.482 4.740 -0.002 0.000 0.283 409 N C -1.332 174.039 175.510 -0.231 0.000 1.377 409 N CA -0.653 52.351 53.050 -0.077 0.000 0.791 409 N CB 2.057 40.510 38.487 -0.056 0.000 1.540 409 N HN 0.773 nan 8.380 nan 0.000 0.539 410 V N 0.330 120.129 119.914 -0.191 0.000 2.540 410 V HA 0.592 4.711 4.120 -0.002 0.000 0.302 410 V C 0.008 176.075 176.094 -0.045 0.000 1.035 410 V CA -0.755 61.455 62.300 -0.150 0.000 0.873 410 V CB 1.262 32.997 31.823 -0.146 0.000 0.992 410 V HN 0.677 nan 8.190 nan 0.000 0.428 411 V N 1.508 121.448 119.914 0.043 0.000 3.078 411 V HA 0.662 4.781 4.120 -0.002 0.000 0.311 411 V C -0.373 175.716 176.094 -0.008 0.000 1.138 411 V CA -1.209 61.135 62.300 0.073 0.000 1.007 411 V CB 1.900 33.704 31.823 -0.031 0.000 1.045 411 V HN 0.826 nan 8.190 nan 0.000 0.432 412 K N 2.075 122.307 120.400 -0.280 0.000 2.355 412 K HA 0.408 4.727 4.320 -0.002 0.000 0.270 412 K C -0.298 176.049 176.600 -0.422 0.000 1.003 412 K CA -0.498 55.319 56.287 -0.783 0.000 0.957 412 K CB 0.610 32.633 32.500 -0.794 0.000 0.939 412 K HN 0.771 nan 8.250 nan 0.000 0.482 413 L N 3.729 124.685 121.223 -0.445 0.000 2.506 413 L HA -0.016 4.323 4.340 -0.002 0.000 0.281 413 L C 1.654 178.394 176.870 -0.217 0.000 1.228 413 L CA 0.079 54.732 54.840 -0.312 0.000 0.850 413 L CB 0.321 42.174 42.059 -0.344 0.000 1.110 413 L HN 0.747 nan 8.230 nan 0.000 0.496 414 R N 1.095 121.505 120.500 -0.149 0.000 2.148 414 R HA -0.039 4.300 4.340 -0.002 0.000 0.223 414 R C 1.062 177.299 176.300 -0.104 0.000 1.088 414 R CA 0.332 56.363 56.100 -0.116 0.000 0.985 414 R CB 0.013 30.259 30.300 -0.091 0.000 0.880 414 R HN 0.699 nan 8.270 nan 0.000 0.451 415 S N -0.030 115.612 115.700 -0.097 0.000 2.550 415 S HA -0.092 4.377 4.470 -0.002 0.000 0.285 415 S C 0.977 175.538 174.600 -0.065 0.000 1.326 415 S CA 0.076 58.219 58.200 -0.095 0.000 1.037 415 S CB 0.540 63.703 63.200 -0.062 0.000 0.838 415 S HN 0.353 nan 8.310 nan 0.000 0.519 416 R N 1.505 121.966 120.500 -0.065 0.000 2.161 416 R HA 0.044 4.383 4.340 -0.002 0.000 0.213 416 R C 0.655 176.944 176.300 -0.018 0.000 1.055 416 R CA 0.735 56.808 56.100 -0.045 0.000 0.996 416 R CB -0.058 30.215 30.300 -0.044 0.000 0.901 416 R HN 0.676 nan 8.270 nan 0.000 0.456 417 R N 1.397 121.901 120.500 0.006 0.000 2.522 417 R HA 0.310 4.649 4.340 -0.002 0.000 0.290 417 R C -0.796 175.570 176.300 0.111 0.000 1.216 417 R CA -0.198 55.934 56.100 0.053 0.000 1.250 417 R CB 0.276 30.614 30.300 0.063 0.000 1.143 417 R HN -0.048 nan 8.270 nan 0.000 0.553 418 L N 2.875 124.121 121.223 0.038 0.000 2.332 418 L HA 0.637 4.976 4.340 -0.002 0.000 0.269 418 L C -1.499 175.364 176.870 -0.012 0.000 1.016 418 L CA -2.431 52.404 54.840 -0.009 0.000 0.809 418 L CB 1.440 43.451 42.059 -0.080 0.000 1.280 418 L HN 0.539 nan 8.230 nan 0.000 0.447 419 P HA 0.142 nan 4.420 nan 0.000 0.278 419 P C -1.149 176.038 177.300 -0.188 0.000 1.258 419 P CA -0.463 62.564 63.100 -0.123 0.000 0.811 419 P CB 0.734 32.380 31.700 -0.090 0.000 1.063 420 H N 1.935 120.660 119.070 -0.575 0.000 3.026 420 H HA 0.372 4.927 4.556 -0.002 0.000 0.289 420 H C -0.609 174.446 175.328 -0.455 0.000 1.022 420 H CA 0.378 55.858 56.048 -0.947 0.000 1.477 420 H CB -0.230 28.649 29.762 -1.471 0.000 1.510 420 H HN 0.328 nan 8.280 nan 0.000 0.535 421 M N 5.175 124.538 119.600 -0.394 0.000 2.446 421 M HA 0.514 4.993 4.480 -0.002 0.000 0.294 421 M C -0.498 175.700 176.300 -0.170 0.000 1.158 421 M CA 0.384 55.480 55.300 -0.341 0.000 0.899 421 M CB 1.920 34.456 32.600 -0.106 0.000 1.687 421 M HN 0.931 nan 8.290 nan 0.000 0.455 422 G N 2.329 110.993 108.800 -0.227 0.000 2.343 422 G HA2 -0.012 3.947 3.960 -0.002 0.000 0.562 422 G HA3 -0.012 3.947 3.960 -0.002 0.000 0.562 422 G C -2.418 172.609 174.900 0.211 0.000 1.269 422 G CA -1.022 44.195 45.100 0.195 0.000 1.011 422 G HN 0.774 nan 8.290 nan 0.000 0.498 423 W N 1.302 122.859 121.300 0.429 0.000 2.438 423 W HA 0.750 5.409 4.660 -0.001 0.000 0.324 423 W C 0.492 177.341 176.519 0.550 0.000 1.119 423 W CA -0.466 57.191 57.345 0.521 0.000 1.221 423 W CB 1.352 31.064 29.460 0.420 0.000 1.253 423 W HN 0.630 nan 8.180 nan 0.000 0.555 424 N N 1.060 120.265 118.700 0.842 0.000 2.591 424 N HA 0.119 4.858 4.740 -0.002 0.000 0.263 424 N C -1.516 174.159 175.510 0.275 0.000 1.308 424 N CA -1.010 52.360 53.050 0.533 0.000 0.837 424 N CB 2.459 41.073 38.487 0.212 0.000 1.548 424 N HN 0.484 nan 8.380 nan 0.000 0.493 425 E N 0.570 120.630 120.200 -0.233 0.000 2.366 425 E HA 0.342 4.691 4.350 -0.002 0.000 0.266 425 E C -1.114 175.426 176.600 -0.100 0.000 1.051 425 E CA -0.350 55.777 56.400 -0.455 0.000 0.884 425 E CB 0.934 30.275 29.700 -0.597 0.000 1.006 425 E HN 0.179 nan 8.360 nan 0.000 0.417 426 V N 5.496 125.368 119.914 -0.071 0.000 2.483 426 V HA 0.273 4.392 4.120 -0.002 0.000 0.297 426 V C -0.656 175.288 176.094 -0.249 0.000 1.027 426 V CA -0.824 61.355 62.300 -0.203 0.000 0.855 426 V CB 1.482 33.050 31.823 -0.424 0.000 0.995 426 V HN 0.567 nan 8.190 nan 0.000 0.424 427 I N 5.279 125.689 120.570 -0.267 0.000 2.330 427 I HA 0.451 4.620 4.170 -0.002 0.000 0.289 427 I C -0.211 175.807 176.117 -0.165 0.000 1.001 427 I CA -0.436 60.790 61.300 -0.123 0.000 1.193 427 I CB 0.931 38.894 38.000 -0.062 0.000 1.345 427 I HN 0.376 nan 8.210 nan 0.000 0.461 428 F N 4.973 124.996 119.950 0.121 0.000 2.379 428 F HA 0.280 4.806 4.527 -0.001 0.000 0.332 428 F C 1.689 177.564 175.800 0.126 0.000 1.096 428 F CA -0.357 57.739 58.000 0.160 0.000 1.105 428 F CB 1.294 40.446 39.000 0.254 0.000 1.189 428 F HN 0.452 nan 8.300 nan 0.000 0.515 429 K N 0.482 121.083 120.400 0.335 0.000 2.103 429 K HA -0.062 4.257 4.320 -0.002 0.000 0.204 429 K C -0.627 176.094 176.600 0.202 0.000 1.052 429 K CA 1.748 58.160 56.287 0.210 0.000 0.945 429 K CB 0.021 32.627 32.500 0.176 0.000 0.722 429 K HN 0.923 nan 8.250 nan 0.000 0.443 430 D N -5.216 115.337 120.400 0.255 0.000 2.769 430 D HA 0.155 4.794 4.640 -0.002 0.000 0.309 430 D C -0.051 176.294 176.300 0.075 0.000 1.315 430 D CA -0.093 53.994 54.000 0.145 0.000 0.780 430 D CB 0.531 41.384 40.800 0.089 0.000 1.312 430 D HN -0.067 nan 8.370 nan 0.000 0.437 431 T N -1.353 113.146 114.554 -0.091 0.000 12.940 431 T HA -0.279 4.070 4.350 -0.002 0.000 0.419 431 T C 0.340 174.680 174.700 -0.601 0.000 1.444 431 T CA 1.936 63.801 62.100 -0.391 0.000 2.373 431 T CB -1.898 66.602 68.868 -0.613 0.000 2.821 431 T HN 0.464 nan 8.240 nan 0.000 0.696 432 F N 2.826 122.593 119.950 -0.306 0.000 2.380 432 F HA 0.525 5.051 4.527 -0.002 0.000 0.321 432 F C -2.186 173.381 175.800 -0.388 0.000 1.103 432 F CA -2.523 55.132 58.000 -0.576 0.000 1.067 432 F CB -0.146 38.091 39.000 -1.272 0.000 1.265 432 F HN -0.055 nan 8.300 nan 0.000 0.517 433 P HA 0.138 nan 4.420 nan 0.000 0.276 433 P C -1.003 176.615 177.300 0.530 0.000 1.264 433 P CA -0.277 62.965 63.100 0.238 0.000 0.769 433 P CB 0.270 32.090 31.700 0.199 0.000 0.840 434 N N 2.050 121.025 118.700 0.459 0.000 2.416 434 N HA 0.510 5.249 4.740 -0.002 0.000 0.246 434 N C 0.877 176.560 175.510 0.288 0.000 1.260 434 N CA 0.926 54.222 53.050 0.409 0.000 0.897 434 N CB 0.248 38.876 38.487 0.236 0.000 1.110 434 N HN 0.629 nan 8.380 nan 0.000 0.439 435 G N -0.401 108.523 108.800 0.207 0.000 2.356 435 G HA2 0.114 4.074 3.960 -0.002 0.000 0.288 435 G HA3 0.114 4.074 3.960 -0.002 0.000 0.288 435 G C -2.012 172.890 174.900 0.002 0.000 1.302 435 G CA -0.907 44.247 45.100 0.090 0.000 0.887 435 G HN 0.318 nan 8.290 nan 0.000 0.521 436 Y N 0.046 120.371 120.300 0.041 0.000 2.320 436 Y HA 0.716 5.265 4.550 -0.002 0.000 0.334 436 Y C 0.033 176.025 175.900 0.152 0.000 1.055 436 Y CA -0.060 58.178 58.100 0.230 0.000 1.143 436 Y CB 1.325 39.956 38.460 0.286 0.000 1.193 436 Y HN 0.515 nan 8.280 nan 0.000 0.477 437 Y N 0.680 121.194 120.300 0.357 0.000 2.602 437 Y HA 0.352 4.901 4.550 -0.002 0.000 0.342 437 Y C -1.081 174.791 175.900 -0.047 0.000 1.029 437 Y CA -1.686 56.407 58.100 -0.013 0.000 1.080 437 Y CB 1.114 39.053 38.460 -0.868 0.000 1.284 437 Y HN 0.461 nan 8.280 nan 0.000 0.485 438 Y N 2.248 122.287 120.300 -0.435 0.000 2.383 438 Y HA 0.497 5.046 4.550 -0.002 0.000 0.344 438 Y C -1.573 174.242 175.900 -0.141 0.000 0.986 438 Y CA -1.355 56.385 58.100 -0.600 0.000 1.175 438 Y CB -0.083 37.774 38.460 -1.004 0.000 1.152 438 Y HN 0.368 nan 8.280 nan 0.000 0.511 439 F N 4.139 123.722 119.950 -0.612 0.000 2.470 439 F HA 0.694 5.220 4.527 -0.001 0.000 0.329 439 F C -0.624 174.772 175.800 -0.673 0.000 1.072 439 F CA -1.212 56.534 58.000 -0.423 0.000 0.989 439 F CB 1.737 40.566 39.000 -0.285 0.000 1.193 439 F HN 0.076 nan 8.300 nan 0.000 0.481 440 V N 2.011 121.898 119.914 -0.046 0.000 2.707 440 V HA 0.376 4.495 4.120 -0.002 0.000 0.271 440 V C -1.173 175.020 176.094 0.165 0.000 1.013 440 V CA -0.696 61.569 62.300 -0.057 0.000 0.908 440 V CB 0.638 32.455 31.823 -0.009 0.000 1.051 440 V HN 1.030 nan 8.190 nan 0.000 0.476 441 H N 0.312 119.333 119.070 -0.082 0.000 3.003 441 H HA 0.677 5.232 4.556 -0.001 0.000 0.327 441 H C -0.316 174.979 175.328 -0.056 0.000 1.353 441 H CA -0.147 55.895 56.048 -0.010 0.000 1.142 441 H CB 1.998 31.784 29.762 0.040 0.000 1.864 441 H HN 0.027 nan 8.280 nan 0.000 0.529 442 T N -0.359 114.150 114.554 -0.075 0.000 2.955 442 T HA 0.149 4.498 4.350 -0.002 0.000 0.251 442 T C -0.587 173.879 174.700 -0.390 0.000 1.002 442 T CA 0.223 62.169 62.100 -0.257 0.000 0.970 442 T CB 0.063 68.859 68.868 -0.120 0.000 1.091 442 T HN 0.377 nan 8.240 nan 0.000 0.495 443 Y N 2.087 122.346 120.300 -0.069 0.000 2.528 443 Y HA 0.686 5.235 4.550 -0.001 0.000 0.335 443 Y C 0.390 176.320 175.900 0.049 0.000 1.093 443 Y CA -1.637 56.436 58.100 -0.045 0.000 1.134 443 Y CB 1.204 39.645 38.460 -0.032 0.000 1.253 443 Y HN 0.010 nan 8.280 nan 0.000 0.478 444 R N 0.634 121.181 120.500 0.078 0.000 2.837 444 R HA 0.960 5.299 4.340 -0.002 0.000 0.271 444 R C -1.494 174.800 176.300 -0.011 0.000 0.993 444 R CA -1.275 54.842 56.100 0.029 0.000 0.931 444 R CB 1.585 31.812 30.300 -0.121 0.000 1.206 444 R HN 0.639 nan 8.270 nan 0.000 0.474 445 A N 1.225 124.010 122.820 -0.058 0.000 2.302 445 A HA 0.609 4.928 4.320 -0.002 0.000 0.285 445 A C -0.585 176.845 177.584 -0.255 0.000 1.105 445 A CA -0.759 51.061 52.037 -0.362 0.000 0.816 445 A CB 1.216 19.827 19.000 -0.649 0.000 1.067 445 A HN 0.403 nan 8.150 nan 0.000 0.489 446 V N 1.614 121.318 119.914 -0.350 0.000 2.419 446 V HA 0.427 4.546 4.120 -0.002 0.000 0.287 446 V C -0.080 175.925 176.094 -0.148 0.000 1.017 446 V CA -0.402 61.802 62.300 -0.161 0.000 0.844 446 V CB 0.275 32.039 31.823 -0.099 0.000 1.011 446 V HN 1.326 nan 8.190 nan 0.000 0.429 447 C N 1.620 120.899 119.300 -0.035 0.000 3.235 447 C HA 1.039 5.498 4.460 -0.002 0.000 0.351 447 C C 0.338 175.389 174.990 0.102 0.000 1.520 447 C CA -0.119 58.972 59.018 0.123 0.000 1.474 447 C CB 1.370 29.310 27.740 0.334 0.000 2.019 447 C HN 0.898 nan 8.230 nan 0.000 0.446 448 E N -0.053 120.219 120.200 0.119 0.000 2.319 448 E HA 0.312 4.661 4.350 -0.002 0.000 0.268 448 E C 1.040 177.631 176.600 -0.015 0.000 1.050 448 E CA 0.047 56.458 56.400 0.018 0.000 0.878 448 E CB 0.384 30.061 29.700 -0.040 0.000 1.066 448 E HN 0.842 nan 8.360 nan 0.000 0.406 449 E N 0.747 120.931 120.200 -0.026 0.000 2.136 449 E HA -0.300 4.049 4.350 -0.002 0.000 0.202 449 E C 1.769 178.340 176.600 -0.048 0.000 1.019 449 E CA 2.081 58.470 56.400 -0.020 0.000 0.819 449 E CB -0.138 29.551 29.700 -0.019 0.000 0.739 449 E HN 0.867 nan 8.360 nan 0.000 0.458 450 E N -0.672 119.440 120.200 -0.146 0.000 2.136 450 E HA -0.231 4.118 4.350 -0.002 0.000 0.202 450 E C 1.185 177.686 176.600 -0.166 0.000 1.019 450 E CA 1.479 57.742 56.400 -0.229 0.000 0.819 450 E CB -0.126 29.305 29.700 -0.448 0.000 0.739 450 E HN 0.422 nan 8.360 nan 0.000 0.458 451 H N -0.923 118.176 119.070 0.048 0.000 2.517 451 H HA 0.191 4.746 4.556 -0.001 0.000 0.282 451 H C -0.402 174.966 175.328 0.066 0.000 1.023 451 H CA -0.046 56.033 56.048 0.052 0.000 1.169 451 H CB 0.170 29.973 29.762 0.069 0.000 1.454 451 H HN -0.063 nan 8.280 nan 0.000 0.556 452 V N 2.512 122.508 119.914 0.137 0.000 2.385 452 V HA 0.028 4.147 4.120 -0.002 0.000 0.269 452 V C 1.465 177.628 176.094 0.114 0.000 1.043 452 V CA -0.002 62.362 62.300 0.107 0.000 0.906 452 V CB 2.016 33.877 31.823 0.063 0.000 0.995 452 V HN 0.330 nan 8.190 nan 0.000 0.467 453 L N 3.545 124.844 121.223 0.128 0.000 2.253 453 L HA 0.464 4.803 4.340 -0.002 0.000 0.205 453 L C 0.938 177.959 176.870 0.251 0.000 1.078 453 L CA 1.106 56.082 54.840 0.227 0.000 0.805 453 L CB 0.663 42.869 42.059 0.244 0.000 0.963 453 L HN 0.796 nan 8.230 nan 0.000 0.459 454 G N -0.998 107.834 108.800 0.054 0.000 2.704 454 G HA2 0.486 4.445 3.960 -0.002 0.000 0.293 454 G HA3 0.486 4.445 3.960 -0.002 0.000 0.293 454 G C -1.245 173.533 174.900 -0.203 0.000 1.421 454 G CA 0.028 45.006 45.100 -0.204 0.000 0.870 454 G HN 0.044 nan 8.290 nan 0.000 0.492 455 T N -2.189 112.212 114.554 -0.255 0.000 2.916 455 T HA 0.863 5.212 4.350 -0.002 0.000 0.292 455 T C -0.574 173.924 174.700 -0.336 0.000 1.055 455 T CA -0.749 61.186 62.100 -0.275 0.000 1.009 455 T CB 2.304 71.063 68.868 -0.183 0.000 1.118 455 T HN 0.648 nan 8.240 nan 0.000 0.497 456 T N 0.965 115.208 114.554 -0.518 0.000 2.932 456 T HA 0.522 4.871 4.350 -0.002 0.000 0.318 456 T C -1.475 172.966 174.700 -0.431 0.000 1.265 456 T CA -0.768 61.048 62.100 -0.474 0.000 1.036 456 T CB 2.227 70.775 68.868 -0.533 0.000 1.209 456 T HN 0.904 nan 8.240 nan 0.000 0.484 457 E N 1.252 121.359 120.200 -0.154 0.000 2.195 457 E HA 0.595 4.944 4.350 -0.002 0.000 0.271 457 E C -1.843 174.809 176.600 0.086 0.000 0.923 457 E CA -0.786 55.615 56.400 0.001 0.000 0.790 457 E CB 1.333 31.023 29.700 -0.015 0.000 1.155 457 E HN 0.622 nan 8.360 nan 0.000 0.402 458 Y N 3.751 124.020 120.300 -0.051 0.000 2.307 458 Y HA 0.213 4.762 4.550 -0.001 0.000 0.323 458 Y C -1.121 174.686 175.900 -0.154 0.000 1.100 458 Y CA -0.960 57.006 58.100 -0.224 0.000 1.140 458 Y CB 1.047 39.139 38.460 -0.613 0.000 1.159 458 Y HN 0.758 nan 8.280 nan 0.000 0.436 459 D N 4.823 124.828 120.400 -0.659 0.000 2.697 459 D HA -0.159 4.480 4.640 -0.002 0.000 0.238 459 D C 1.193 177.329 176.300 -0.273 0.000 1.152 459 D CA 2.457 56.126 54.000 -0.551 0.000 0.666 459 D CB -1.056 39.248 40.800 -0.828 0.000 1.037 459 D HN 1.467 nan 8.370 nan 0.000 0.423 460 G N 0.043 108.746 108.800 -0.161 0.000 2.245 460 G HA2 -0.370 3.590 3.960 -0.002 0.000 0.264 460 G HA3 -0.370 3.590 3.960 -0.002 0.000 0.264 460 G C 0.189 175.058 174.900 -0.051 0.000 0.985 460 G CA 0.624 45.669 45.100 -0.091 0.000 0.625 460 G HN 0.679 nan 8.290 nan 0.000 0.536 461 E N 0.482 120.659 120.200 -0.038 0.000 2.156 461 E HA 0.586 4.935 4.350 -0.002 0.000 0.279 461 E C 0.005 176.684 176.600 0.133 0.000 0.965 461 E CA -0.896 55.522 56.400 0.029 0.000 0.789 461 E CB 0.502 30.209 29.700 0.011 0.000 1.098 461 E HN 0.357 nan 8.360 nan 0.000 0.397 462 I N 6.171 126.806 120.570 0.108 0.000 2.359 462 I HA 0.343 4.512 4.170 -0.002 0.000 0.294 462 I C -0.281 175.938 176.117 0.171 0.000 0.987 462 I CA -0.710 60.643 61.300 0.089 0.000 1.225 462 I CB 0.462 38.459 38.000 -0.003 0.000 1.366 462 I HN 0.428 nan 8.210 nan 0.000 0.466 463 F N 5.856 125.801 119.950 -0.009 0.000 2.650 463 F HA 0.744 5.270 4.527 -0.002 0.000 0.320 463 F C -2.866 172.944 175.800 0.018 0.000 1.091 463 F CA -2.921 55.081 58.000 0.004 0.000 0.962 463 F CB 1.077 40.092 39.000 0.025 0.000 1.363 463 F HN 0.117 nan 8.300 nan 0.000 0.482 464 P HA 0.119 nan 4.420 nan 0.000 0.277 464 P C 0.072 177.367 177.300 -0.009 0.000 1.354 464 P CA -0.179 62.902 63.100 -0.032 0.000 0.891 464 P CB 1.276 33.008 31.700 0.054 0.000 1.058 465 S N 2.685 118.274 115.700 -0.185 0.000 2.489 465 S HA 0.262 4.731 4.470 -0.002 0.000 0.228 465 S C 0.880 175.525 174.600 0.075 0.000 0.995 465 S CA -0.017 58.215 58.200 0.054 0.000 0.934 465 S CB -0.028 63.264 63.200 0.153 0.000 0.771 465 S HN 0.570 nan 8.310 nan 0.000 0.522 466 A N 1.069 123.895 122.820 0.009 0.000 2.455 466 A HA 0.727 5.046 4.320 -0.002 0.000 0.300 466 A C -0.558 177.009 177.584 -0.029 0.000 1.040 466 A CA -0.665 51.359 52.037 -0.022 0.000 0.697 466 A CB 1.662 20.792 19.000 0.217 0.000 1.265 466 A HN 0.864 nan 8.150 nan 0.000 0.407 467 V N -0.606 119.234 119.914 -0.123 0.000 3.074 467 V HA 0.967 5.086 4.120 -0.002 0.000 0.314 467 V C -0.432 175.602 176.094 -0.101 0.000 1.117 467 V CA -0.982 61.307 62.300 -0.017 0.000 1.014 467 V CB 1.944 33.834 31.823 0.112 0.000 1.057 467 V HN 1.253 nan 8.190 nan 0.000 0.438 468 R N 1.771 122.267 120.500 -0.005 0.000 2.566 468 R HA 0.579 4.918 4.340 -0.002 0.000 0.271 468 R C -1.845 174.450 176.300 -0.008 0.000 1.071 468 R CA -0.625 55.456 56.100 -0.032 0.000 0.915 468 R CB 2.189 32.520 30.300 0.053 0.000 1.228 468 R HN 1.021 nan 8.270 nan 0.000 0.449 469 K N 3.394 123.717 120.400 -0.129 0.000 2.764 469 K HA 0.305 4.624 4.320 -0.002 0.000 0.239 469 K C -0.001 176.510 176.600 -0.148 0.000 1.048 469 K CA 0.374 56.562 56.287 -0.165 0.000 1.057 469 K CB 0.908 33.118 32.500 -0.483 0.000 1.251 469 K HN 0.922 nan 8.250 nan 0.000 0.524 470 G N 3.565 112.316 108.800 -0.083 0.000 2.543 470 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.286 470 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.286 470 G C 0.285 175.057 174.900 -0.213 0.000 1.153 470 G CA 0.112 45.135 45.100 -0.128 0.000 0.968 470 G HN 0.651 nan 8.290 nan 0.000 0.544 471 R N 0.226 120.520 120.500 -0.344 0.000 2.356 471 R HA 0.357 4.697 4.340 -0.002 0.000 0.234 471 R C 0.472 176.535 176.300 -0.394 0.000 0.929 471 R CA 0.026 55.753 56.100 -0.622 0.000 1.084 471 R CB 0.061 29.785 30.300 -0.960 0.000 1.105 471 R HN 0.435 nan 8.270 nan 0.000 0.515 472 I N 2.023 122.430 120.570 -0.272 0.000 2.315 472 I HA 0.246 4.415 4.170 -0.002 0.000 0.291 472 I C -0.178 175.795 176.117 -0.240 0.000 1.006 472 I CA -0.399 60.752 61.300 -0.249 0.000 1.265 472 I CB 1.052 38.889 38.000 -0.271 0.000 1.387 472 I HN -0.124 nan 8.210 nan 0.000 0.475 473 L N 5.442 126.506 121.223 -0.266 0.000 2.341 473 L HA 0.881 5.220 4.340 -0.002 0.000 0.267 473 L C 0.118 176.667 176.870 -0.535 0.000 1.009 473 L CA -0.724 53.875 54.840 -0.401 0.000 0.819 473 L CB 2.186 44.009 42.059 -0.394 0.000 1.323 473 L HN 0.667 nan 8.230 nan 0.000 0.425 474 G N 0.964 109.309 108.800 -0.758 0.000 2.731 474 G HA2 0.709 4.668 3.960 -0.002 0.000 0.298 474 G HA3 0.709 4.668 3.960 -0.002 0.000 0.298 474 G C -1.729 172.617 174.900 -0.924 0.000 1.424 474 G CA -0.264 44.463 45.100 -0.622 0.000 1.029 474 G HN 0.289 nan 8.290 nan 0.000 0.518 475 F N 0.790 120.526 119.950 -0.356 0.000 2.507 475 F HA 0.336 4.862 4.527 -0.002 0.000 0.328 475 F C 1.045 176.421 175.800 -0.707 0.000 1.136 475 F CA -0.844 56.732 58.000 -0.706 0.000 0.930 475 F CB 2.972 41.316 39.000 -1.092 0.000 1.166 475 F HN 0.516 nan 8.300 nan 0.000 0.436 476 Q N 3.127 122.685 119.800 -0.403 0.000 2.369 476 Q HA 0.040 4.380 4.340 -0.002 0.000 0.206 476 Q C -0.107 175.640 176.000 -0.422 0.000 0.963 476 Q CA 1.034 56.678 55.803 -0.265 0.000 0.894 476 Q CB -0.039 28.710 28.738 0.018 0.000 0.965 476 Q HN 0.558 nan 8.270 nan 0.000 0.475 477 F N -1.771 117.898 119.950 -0.468 0.000 2.410 477 F HA 0.490 5.016 4.527 -0.001 0.000 0.324 477 F C 0.105 175.645 175.800 -0.433 0.000 1.093 477 F CA -1.237 56.323 58.000 -0.732 0.000 1.028 477 F CB 0.383 38.634 39.000 -1.248 0.000 1.309 477 F HN -0.158 nan 8.300 nan 0.000 0.499 478 H N 1.424 120.513 119.070 0.031 0.000 2.820 478 H HA 0.200 4.755 4.556 -0.002 0.000 0.278 478 H C -1.942 173.517 175.328 0.217 0.000 1.142 478 H CA -1.409 54.681 56.048 0.070 0.000 1.346 478 H CB 1.218 31.028 29.762 0.079 0.000 1.438 478 H HN 0.362 nan 8.280 nan 0.000 0.473 479 P HA -0.176 nan 4.420 nan 0.000 0.216 479 P C 1.603 179.023 177.300 0.199 0.000 1.153 479 P CA 1.014 64.286 63.100 0.286 0.000 0.848 479 P CB 0.375 32.136 31.700 0.101 0.000 0.787 480 E N 0.853 121.136 120.200 0.137 0.000 2.401 480 E HA -0.179 4.170 4.350 -0.002 0.000 0.199 480 E C 0.856 177.506 176.600 0.083 0.000 1.023 480 E CA 1.284 57.734 56.400 0.084 0.000 0.859 480 E CB -0.664 29.064 29.700 0.047 0.000 0.780 480 E HN 0.281 nan 8.360 nan 0.000 0.523 481 K N 0.224 120.695 120.400 0.119 0.000 2.478 481 K HA 0.250 4.569 4.320 -0.002 0.000 0.205 481 K C 0.144 176.765 176.600 0.035 0.000 1.033 481 K CA -0.060 56.252 56.287 0.040 0.000 1.091 481 K CB 0.771 33.264 32.500 -0.011 0.000 0.844 481 K HN -0.104 nan 8.250 nan 0.000 0.507 482 S N 1.151 116.935 115.700 0.140 0.000 2.562 482 S HA 0.227 4.696 4.470 -0.002 0.000 0.246 482 S C 0.675 175.429 174.600 0.258 0.000 1.056 482 S CA 0.392 58.723 58.200 0.217 0.000 1.042 482 S CB 0.173 63.490 63.200 0.195 0.000 0.822 482 S HN 0.599 nan 8.310 nan 0.000 0.465 483 S N 2.576 118.413 115.700 0.227 0.000 3.908 483 S HA -0.404 4.065 4.470 -0.002 0.000 0.571 483 S C 1.799 176.446 174.600 0.077 0.000 2.185 483 S CA 2.307 60.588 58.200 0.136 0.000 4.153 483 S CB -1.750 61.525 63.200 0.126 0.000 0.611 483 S HN 0.796 nan 8.310 nan 0.000 0.771 484 K N -0.016 120.409 120.400 0.040 0.000 1.987 484 K HA 0.092 4.411 4.320 -0.002 0.000 0.216 484 K C 2.479 179.091 176.600 0.019 0.000 1.051 484 K CA 2.456 58.754 56.287 0.019 0.000 0.942 484 K CB -1.136 31.362 32.500 -0.003 0.000 0.722 484 K HN 1.418 nan 8.250 nan 0.000 0.444 485 I N 0.170 120.727 120.570 -0.021 0.000 2.567 485 I HA -0.110 4.059 4.170 -0.002 0.000 0.257 485 I C 2.402 178.531 176.117 0.020 0.000 1.184 485 I CA 1.340 62.607 61.300 -0.054 0.000 1.451 485 I CB -0.333 37.525 38.000 -0.237 0.000 1.089 485 I HN 0.441 nan 8.210 nan 0.000 0.441 486 G N 0.224 109.055 108.800 0.051 0.000 2.424 486 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.214 486 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.214 486 G C 1.926 176.908 174.900 0.138 0.000 1.202 486 G CA 0.980 46.184 45.100 0.173 0.000 0.793 486 G HN 0.420 nan 8.290 nan 0.000 0.534 487 R N 0.775 121.331 120.500 0.093 0.000 2.117 487 R HA -0.020 4.319 4.340 -0.002 0.000 0.243 487 R C 2.335 178.694 176.300 0.098 0.000 1.143 487 R CA 2.323 58.470 56.100 0.078 0.000 0.968 487 R CB -1.056 29.276 30.300 0.054 0.000 0.863 487 R HN 0.559 nan 8.270 nan 0.000 0.444 488 K N -0.043 120.416 120.400 0.098 0.000 2.097 488 K HA -0.027 4.292 4.320 -0.002 0.000 0.206 488 K C 2.176 178.864 176.600 0.147 0.000 1.049 488 K CA 1.330 57.681 56.287 0.108 0.000 0.933 488 K CB -0.206 32.346 32.500 0.087 0.000 0.717 488 K HN 0.312 nan 8.250 nan 0.000 0.442 489 L N 1.657 122.982 121.223 0.169 0.000 1.994 489 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 489 L C 2.059 179.013 176.870 0.139 0.000 1.071 489 L CA 1.629 56.572 54.840 0.172 0.000 0.745 489 L CB -0.948 41.193 42.059 0.136 0.000 0.892 489 L HN 0.333 nan 8.230 nan 0.000 0.431 490 L N -0.082 121.204 121.223 0.105 0.000 2.043 490 L HA -0.270 4.069 4.340 -0.002 0.000 0.212 490 L C 2.575 179.537 176.870 0.153 0.000 1.075 490 L CA 1.534 56.447 54.840 0.122 0.000 0.752 490 L CB -0.481 41.625 42.059 0.078 0.000 0.891 490 L HN 0.370 nan 8.230 nan 0.000 0.432 491 E N -0.014 120.288 120.200 0.169 0.000 2.051 491 E HA -0.273 4.076 4.350 -0.002 0.000 0.192 491 E C 2.131 178.846 176.600 0.192 0.000 0.991 491 E CA 1.212 57.753 56.400 0.235 0.000 0.799 491 E CB -0.013 29.851 29.700 0.273 0.000 0.748 491 E HN 0.159 nan 8.360 nan 0.000 0.449 492 K N 0.804 121.315 120.400 0.184 0.000 2.103 492 K HA -0.144 4.175 4.320 -0.002 0.000 0.207 492 K C 1.861 178.560 176.600 0.164 0.000 1.048 492 K CA 0.903 57.265 56.287 0.126 0.000 0.930 492 K CB -0.372 32.176 32.500 0.080 0.000 0.716 492 K HN -0.035 nan 8.250 nan 0.000 0.444 493 V N 0.776 120.863 119.914 0.289 0.000 2.295 493 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 493 V C 2.226 178.317 176.094 -0.005 0.000 1.049 493 V CA 1.976 64.428 62.300 0.253 0.000 1.024 493 V CB -0.372 31.609 31.823 0.264 0.000 0.648 493 V HN 0.286 nan 8.190 nan 0.000 0.447 494 I N -0.181 120.350 120.570 -0.066 0.000 2.226 494 I HA -0.281 3.888 4.170 -0.002 0.000 0.245 494 I C 2.601 178.472 176.117 -0.410 0.000 1.100 494 I CA 1.894 63.023 61.300 -0.285 0.000 1.374 494 I CB -0.414 37.307 38.000 -0.464 0.000 1.057 494 I HN 0.408 nan 8.210 nan 0.000 0.413 495 E N 0.386 120.394 120.200 -0.321 0.000 2.070 495 E HA -0.278 4.071 4.350 -0.002 0.000 0.197 495 E C 2.386 178.890 176.600 -0.159 0.000 1.004 495 E CA 2.011 58.313 56.400 -0.164 0.000 0.805 495 E CB -0.028 29.701 29.700 0.050 0.000 0.744 495 E HN 0.544 nan 8.360 nan 0.000 0.451 496 C N 0.296 119.495 119.300 -0.169 0.000 2.440 496 C HA -0.095 4.364 4.460 -0.002 0.000 0.278 496 C C 3.013 177.703 174.990 -0.500 0.000 1.295 496 C CA 1.231 60.132 59.018 -0.194 0.000 1.738 496 C CB -0.997 26.714 27.740 -0.050 0.000 1.987 496 C HN 0.593 nan 8.230 nan 0.000 0.492 497 S N 0.432 115.662 115.700 -0.784 0.000 2.481 497 S HA 0.038 4.507 4.470 -0.002 0.000 0.231 497 S C 1.561 175.902 174.600 -0.432 0.000 0.996 497 S CA 0.883 58.445 58.200 -1.063 0.000 0.942 497 S CB -0.585 62.128 63.200 -0.811 0.000 0.768 497 S HN 0.635 nan 8.310 nan 0.000 0.520 498 L N 1.945 122.990 121.223 -0.296 0.000 2.217 498 L HA 0.015 4.354 4.340 -0.002 0.000 0.211 498 L C 2.306 179.129 176.870 -0.078 0.000 1.107 498 L CA 0.886 55.631 54.840 -0.157 0.000 0.783 498 L CB -0.564 41.410 42.059 -0.142 0.000 0.919 498 L HN 0.527 nan 8.230 nan 0.000 0.442 499 S N -0.553 115.103 115.700 -0.073 0.000 2.389 499 S HA 0.688 5.157 4.470 -0.002 0.000 0.230 499 S C 0.786 175.406 174.600 0.033 0.000 1.197 499 S CA 0.135 58.330 58.200 -0.009 0.000 1.092 499 S CB 0.414 63.616 63.200 0.003 0.000 1.050 499 S HN 0.380 nan 8.310 nan 0.000 0.466 500 R N 0.000 120.538 120.500 0.063 0.000 2.786 500 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 500 R CA 0.000 56.156 56.100 0.093 0.000 0.921 500 R CB 0.000 30.412 30.300 0.186 0.000 0.687 500 R HN 0.000 nan 8.270 nan 0.000 0.535