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 3b2u_1_S DATA FIRST_RESID 309 DATA SEQUENCE EKKVcNGIGI GEFKDSLSIN ATNIKHFKNc TSISGDLHIL PVAFRGDSFT DATA SEQUENCE HTPPLDPQEL DILKTVKEIT GFLLIQAWPE NRTDLHAFEN LEIIRGRTKQ DATA SEQUENCE HGQFSLAVVS LNITSLGLRS LKEISDGDVI ISGNKNLcYA NTINWKKLFG DATA SEQUENCE TSGQKTKIIS NRGENScKAT GQVcHALcSP EGcWGPEPRD cVSC 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 309 E HA 0.000 nan 4.350 nan 0.000 0.291 309 E C 0.000 176.609 176.600 0.014 0.000 1.382 309 E CA 0.000 56.406 56.400 0.010 0.000 0.976 309 E CB 0.000 29.706 29.700 0.010 0.000 0.812 310 K N 1.175 121.584 120.400 0.015 0.000 2.185 310 K HA 0.799 5.119 4.320 -0.000 0.000 0.271 310 K C 0.138 176.752 176.600 0.024 0.000 1.013 310 K CA 0.176 56.475 56.287 0.020 0.000 0.943 310 K CB 1.054 33.565 32.500 0.019 0.000 0.998 310 K HN 0.768 nan 8.250 nan 0.000 0.468 311 K N 1.476 121.896 120.400 0.032 0.000 2.565 311 K HA 0.435 4.755 4.320 -0.000 0.000 0.249 311 K C -1.607 175.022 176.600 0.048 0.000 0.958 311 K CA -0.608 55.701 56.287 0.036 0.000 0.806 311 K CB 1.963 34.486 32.500 0.039 0.000 1.194 311 K HN 0.368 nan 8.250 nan 0.000 0.434 312 V N 3.961 123.900 119.914 0.041 0.000 2.498 312 V HA 0.326 4.446 4.120 -0.000 0.000 0.279 312 V C -0.336 175.793 176.094 0.059 0.000 1.048 312 V CA -0.441 61.890 62.300 0.051 0.000 0.967 312 V CB 1.079 32.924 31.823 0.036 0.000 0.988 312 V HN 0.821 nan 8.190 nan 0.000 0.473 313 c N 4.674 123.330 118.600 0.094 0.000 2.482 313 c HA 0.437 5.007 4.570 -0.000 0.000 0.317 313 c C 0.300 174.491 174.090 0.168 0.000 1.197 313 c CA -1.287 55.112 56.329 0.116 0.000 1.432 313 c CB 1.224 43.819 42.510 0.142 0.000 2.062 313 c HN 0.871 nan 8.230 nan 0.000 0.471 314 N N 0.991 119.803 118.700 0.187 0.000 2.381 314 N HA 0.340 5.080 4.740 -0.000 0.000 0.241 314 N C 0.501 176.212 175.510 0.335 0.000 1.279 314 N CA 0.599 53.789 53.050 0.233 0.000 0.896 314 N CB 0.667 39.279 38.487 0.208 0.000 1.118 314 N HN 0.941 nan 8.380 nan 0.000 0.438 315 G N -0.008 108.933 108.800 0.234 0.000 2.537 315 G HA2 0.504 4.464 3.960 -0.000 0.000 0.297 315 G HA3 0.504 4.464 3.960 -0.000 0.000 0.297 315 G C -0.104 174.897 174.900 0.168 0.000 1.310 315 G CA -0.550 44.646 45.100 0.160 0.000 1.027 315 G HN 0.459 nan 8.290 nan 0.000 0.505 316 I N 0.673 121.266 120.570 0.038 0.000 2.556 316 I HA 0.379 4.549 4.170 -0.000 0.000 0.284 316 I C 1.423 177.532 176.117 -0.014 0.000 1.114 316 I CA 1.977 63.285 61.300 0.014 0.000 1.418 316 I CB 0.979 38.924 38.000 -0.091 0.000 1.394 316 I HN 0.943 nan 8.210 nan 0.000 0.552 317 G N 3.730 112.549 108.800 0.032 0.000 2.604 317 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.205 317 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.205 317 G C 0.175 175.111 174.900 0.059 0.000 1.186 317 G CA -0.020 45.085 45.100 0.008 0.000 0.753 317 G HN 0.884 nan 8.290 nan 0.000 0.526 318 I N 1.046 121.672 120.570 0.093 0.000 2.783 318 I HA 0.875 5.044 4.170 -0.000 0.000 0.312 318 I C 2.244 178.401 176.117 0.066 0.000 0.988 318 I CA 0.757 62.100 61.300 0.071 0.000 1.182 318 I CB 0.332 38.369 38.000 0.063 0.000 1.368 318 I HN 2.333 nan 8.210 nan 0.000 0.511 319 G N 1.003 109.806 108.800 0.006 0.000 2.698 319 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.337 319 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.337 319 G C 1.111 175.922 174.900 -0.148 0.000 1.286 319 G CA 1.505 46.569 45.100 -0.061 0.000 1.000 319 G HN 1.568 nan 8.290 nan 0.000 0.547 320 E N -0.175 119.834 120.200 -0.318 0.000 2.187 320 E HA -0.120 4.230 4.350 -0.000 0.000 0.199 320 E C 1.683 177.890 176.600 -0.655 0.000 1.004 320 E CA 1.765 57.800 56.400 -0.609 0.000 0.813 320 E CB -0.192 28.903 29.700 -1.008 0.000 0.736 320 E HN 0.488 nan 8.360 nan 0.000 0.468 321 F N 0.434 120.365 119.950 -0.032 0.000 2.837 321 F HA 0.284 4.811 4.527 -0.000 0.000 0.298 321 F C 0.231 176.026 175.800 -0.009 0.000 1.161 321 F CA -0.813 57.188 58.000 0.002 0.000 1.353 321 F CB 0.320 39.354 39.000 0.055 0.000 0.951 321 F HN -0.249 nan 8.300 nan 0.000 0.508 322 K N 1.277 121.713 120.400 0.059 0.000 2.448 322 K HA 0.015 4.335 4.320 -0.000 0.000 0.278 322 K C 0.681 177.303 176.600 0.037 0.000 1.009 322 K CA 0.781 57.088 56.287 0.034 0.000 0.995 322 K CB 0.065 32.562 32.500 -0.004 0.000 0.917 322 K HN 0.281 nan 8.250 nan 0.000 0.481 323 D N 0.914 121.330 120.400 0.027 0.000 2.792 323 D HA -0.167 4.473 4.640 -0.000 0.000 0.192 323 D C -0.864 175.452 176.300 0.026 0.000 1.007 323 D CA 1.292 55.304 54.000 0.021 0.000 1.020 323 D CB -1.152 39.659 40.800 0.018 0.000 1.089 323 D HN 0.502 nan 8.370 nan 0.000 0.438 324 S N 0.158 115.888 115.700 0.050 0.000 2.545 324 S HA 0.368 4.838 4.470 -0.000 0.000 0.275 324 S C 1.792 176.380 174.600 -0.020 0.000 1.299 324 S CA -0.472 57.758 58.200 0.050 0.000 1.048 324 S CB 1.380 64.660 63.200 0.132 0.000 0.938 324 S HN 0.162 nan 8.310 nan 0.000 0.496 325 L N 1.739 122.949 121.223 -0.022 0.000 2.249 325 L HA 0.176 4.516 4.340 -0.000 0.000 0.207 325 L C 1.210 178.047 176.870 -0.054 0.000 1.090 325 L CA 0.452 55.262 54.840 -0.051 0.000 0.802 325 L CB 0.046 42.101 42.059 -0.007 0.000 0.947 325 L HN 0.598 nan 8.230 nan 0.000 0.453 326 S N -1.374 114.315 115.700 -0.020 0.000 2.596 326 S HA 0.446 4.915 4.470 -0.000 0.000 0.270 326 S C -0.625 173.960 174.600 -0.025 0.000 1.155 326 S CA -0.771 57.430 58.200 0.002 0.000 0.827 326 S CB 1.135 64.341 63.200 0.009 0.000 1.130 326 S HN 0.005 nan 8.310 nan 0.000 0.467 327 I N 4.059 124.594 120.570 -0.057 0.000 2.906 327 I HA 0.048 4.217 4.170 -0.000 0.000 0.301 327 I C 0.164 176.222 176.117 -0.099 0.000 1.221 327 I CA 0.828 62.066 61.300 -0.104 0.000 1.435 327 I CB -0.266 37.626 38.000 -0.180 0.000 1.345 327 I HN 0.726 nan 8.210 nan 0.000 0.558 328 N N 4.500 123.172 118.700 -0.048 0.000 2.825 328 N HA 0.500 5.240 4.740 -0.000 0.000 0.253 328 N C 0.167 175.663 175.510 -0.023 0.000 1.426 328 N CA -0.343 52.669 53.050 -0.063 0.000 0.851 328 N CB 1.064 39.530 38.487 -0.035 0.000 1.470 328 N HN 0.344 nan 8.380 nan 0.000 0.517 329 A N -0.217 122.580 122.820 -0.038 0.000 1.997 329 A HA -0.182 4.138 4.320 -0.000 0.000 0.221 329 A C 1.623 179.213 177.584 0.009 0.000 1.172 329 A CA 2.521 54.547 52.037 -0.018 0.000 0.645 329 A CB -1.583 17.407 19.000 -0.017 0.000 0.813 329 A HN 0.800 nan 8.150 nan 0.000 0.454 330 T N 1.044 115.620 114.554 0.036 0.000 2.698 330 T HA -0.149 4.201 4.350 -0.000 0.000 0.260 330 T C 1.766 176.522 174.700 0.094 0.000 1.044 330 T CA 1.569 63.707 62.100 0.063 0.000 1.149 330 T CB -0.557 68.365 68.868 0.089 0.000 0.864 330 T HN 0.867 nan 8.240 nan 0.000 0.419 331 N N 1.450 120.251 118.700 0.169 0.000 2.354 331 N HA 0.064 4.804 4.740 -0.000 0.000 0.179 331 N C 1.729 177.427 175.510 0.313 0.000 1.021 331 N CA 0.492 53.744 53.050 0.336 0.000 0.887 331 N CB -0.831 37.931 38.487 0.457 0.000 0.974 331 N HN 0.422 nan 8.380 nan 0.000 0.437 332 I N 0.230 120.922 120.570 0.203 0.000 2.454 332 I HA -0.246 3.924 4.170 -0.000 0.000 0.254 332 I C 2.504 178.735 176.117 0.191 0.000 1.156 332 I CA 1.482 62.937 61.300 0.257 0.000 1.433 332 I CB -0.292 37.748 38.000 0.067 0.000 1.082 332 I HN 0.387 nan 8.210 nan 0.000 0.432 333 K N 0.051 120.439 120.400 -0.021 0.000 2.113 333 K HA -0.265 4.055 4.320 -0.000 0.000 0.208 333 K C 1.576 178.098 176.600 -0.130 0.000 1.047 333 K CA 2.284 58.484 56.287 -0.146 0.000 0.928 333 K CB -1.778 30.531 32.500 -0.317 0.000 0.716 333 K HN 0.710 nan 8.250 nan 0.000 0.446 334 H N -1.928 117.181 119.070 0.066 0.000 2.556 334 H HA 0.288 4.844 4.556 -0.000 0.000 0.273 334 H C 0.503 175.694 175.328 -0.229 0.000 1.030 334 H CA 0.264 56.280 56.048 -0.053 0.000 1.156 334 H CB -0.192 29.549 29.762 -0.035 0.000 1.326 334 H HN 0.488 nan 8.280 nan 0.000 0.609 335 F N 0.443 120.472 119.950 0.131 0.000 2.678 335 F HA 0.190 4.717 4.527 -0.000 0.000 0.305 335 F C 1.439 177.263 175.800 0.039 0.000 1.090 335 F CA -0.387 57.656 58.000 0.071 0.000 1.272 335 F CB 0.160 39.162 39.000 0.004 0.000 1.060 335 F HN -0.037 nan 8.300 nan 0.000 0.576 336 K N 0.903 121.395 120.400 0.153 0.000 2.436 336 K HA 0.165 4.485 4.320 -0.000 0.000 0.282 336 K C 0.658 177.306 176.600 0.079 0.000 1.044 336 K CA 0.429 56.770 56.287 0.090 0.000 1.028 336 K CB -0.821 31.708 32.500 0.048 0.000 0.919 336 K HN 0.432 nan 8.250 nan 0.000 0.474 337 N N -1.072 117.670 118.700 0.069 0.000 2.984 337 N HA -0.144 4.595 4.740 -0.000 0.000 0.227 337 N C -0.277 175.274 175.510 0.068 0.000 0.903 337 N CA 1.004 54.087 53.050 0.055 0.000 0.995 337 N CB -2.716 35.794 38.487 0.039 0.000 1.065 337 N HN 0.798 nan 8.380 nan 0.000 0.585 338 c N 1.563 120.227 118.600 0.106 0.000 2.633 338 c HA 0.323 4.893 4.570 -0.000 0.000 0.415 338 c C 2.226 176.373 174.090 0.095 0.000 1.393 338 c CA 0.335 56.735 56.329 0.118 0.000 1.700 338 c CB -0.137 42.494 42.510 0.202 0.000 2.541 338 c HN 0.556 nan 8.230 nan 0.000 0.603 339 T N -1.479 113.119 114.554 0.073 0.000 3.044 339 T HA 0.126 4.476 4.350 -0.000 0.000 0.250 339 T C 0.448 175.187 174.700 0.064 0.000 1.081 339 T CA 0.282 62.417 62.100 0.058 0.000 1.040 339 T CB 0.124 69.015 68.868 0.039 0.000 0.962 339 T HN 0.688 nan 8.240 nan 0.000 0.506 340 S N 1.074 116.822 115.700 0.079 0.000 2.720 340 S HA 0.555 5.025 4.470 -0.000 0.000 0.278 340 S C -1.247 173.411 174.600 0.097 0.000 1.172 340 S CA -0.946 57.298 58.200 0.074 0.000 1.019 340 S CB 0.514 63.747 63.200 0.055 0.000 1.049 340 S HN 0.277 nan 8.310 nan 0.000 0.483 341 I N 3.859 124.487 120.570 0.096 0.000 2.315 341 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 341 I C 0.420 176.583 176.117 0.075 0.000 1.006 341 I CA -0.321 61.048 61.300 0.114 0.000 1.265 341 I CB 1.297 39.353 38.000 0.094 0.000 1.387 341 I HN 0.551 nan 8.210 nan 0.000 0.475 342 S N 5.164 120.915 115.700 0.086 0.000 2.592 342 S HA 0.674 5.144 4.470 -0.000 0.000 0.305 342 S C 0.550 175.179 174.600 0.049 0.000 1.118 342 S CA 0.019 58.254 58.200 0.058 0.000 1.075 342 S CB 0.469 63.703 63.200 0.057 0.000 1.107 342 S HN 1.086 nan 8.310 nan 0.000 0.503 343 G N 3.418 112.224 108.800 0.011 0.000 2.255 343 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.216 343 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.216 343 G C -2.202 172.618 174.900 -0.133 0.000 1.307 343 G CA -0.847 44.232 45.100 -0.034 0.000 1.162 343 G HN 0.481 nan 8.290 nan 0.000 0.494 344 D N 0.548 120.812 120.400 -0.226 0.000 2.342 344 D HA 0.613 5.253 4.640 -0.000 0.000 0.243 344 D C -0.275 175.877 176.300 -0.246 0.000 1.019 344 D CA -0.292 53.403 54.000 -0.508 0.000 0.864 344 D CB 2.124 42.210 40.800 -1.191 0.000 1.315 344 D HN 0.418 nan 8.370 nan 0.000 0.468 345 L N 1.968 123.035 121.223 -0.260 0.000 2.287 345 L HA 0.289 4.629 4.340 -0.000 0.000 0.287 345 L C -0.017 176.823 176.870 -0.050 0.000 1.022 345 L CA -0.578 54.205 54.840 -0.096 0.000 0.814 345 L CB 0.951 42.950 42.059 -0.100 0.000 1.217 345 L HN 0.228 nan 8.230 nan 0.000 0.420 346 H N 5.478 124.515 119.070 -0.055 0.000 2.541 346 H HA 0.449 5.005 4.556 -0.000 0.000 0.316 346 H C -0.611 174.733 175.328 0.026 0.000 1.043 346 H CA -0.558 55.511 56.048 0.034 0.000 1.232 346 H CB 2.031 31.821 29.762 0.046 0.000 1.406 346 H HN 0.430 nan 8.280 nan 0.000 0.469 347 I N 5.714 126.380 120.570 0.159 0.000 2.382 347 I HA 0.257 4.426 4.170 -0.000 0.000 0.286 347 I C -0.451 175.777 176.117 0.185 0.000 1.002 347 I CA -0.262 61.136 61.300 0.163 0.000 1.135 347 I CB 1.198 39.363 38.000 0.274 0.000 1.288 347 I HN 0.285 nan 8.210 nan 0.000 0.448 348 L N 6.877 128.181 121.223 0.135 0.000 2.309 348 L HA 0.523 4.862 4.340 -0.000 0.000 0.261 348 L C -1.771 175.204 176.870 0.174 0.000 1.021 348 L CA -1.737 53.195 54.840 0.152 0.000 0.823 348 L CB 1.716 43.847 42.059 0.120 0.000 1.366 348 L HN 0.204 nan 8.230 nan 0.000 0.423 349 P HA -0.210 nan 4.420 nan 0.000 0.216 349 P C 1.709 179.115 177.300 0.176 0.000 1.154 349 P CA 1.002 64.249 63.100 0.246 0.000 0.865 349 P CB 0.290 32.084 31.700 0.156 0.000 0.789 350 V N -0.281 119.686 119.914 0.087 0.000 2.546 350 V HA -0.315 3.805 4.120 -0.000 0.000 0.254 350 V C 2.195 178.272 176.094 -0.028 0.000 1.076 350 V CA 2.267 64.589 62.300 0.036 0.000 1.087 350 V CB -1.406 30.431 31.823 0.024 0.000 0.674 350 V HN 0.093 nan 8.190 nan 0.000 0.470 351 A N -0.612 122.132 122.820 -0.127 0.000 1.908 351 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 351 A C 1.938 179.307 177.584 -0.358 0.000 1.181 351 A CA 2.365 54.205 52.037 -0.328 0.000 0.627 351 A CB -0.759 17.884 19.000 -0.595 0.000 0.818 351 A HN 0.622 nan 8.150 nan 0.000 0.445 352 F N -1.074 118.883 119.950 0.011 0.000 2.473 352 F HA 0.101 4.628 4.527 -0.000 0.000 0.294 352 F C 2.451 178.250 175.800 -0.002 0.000 1.103 352 F CA 0.870 58.867 58.000 -0.006 0.000 1.442 352 F CB -0.020 38.972 39.000 -0.013 0.000 1.097 352 F HN 0.028 nan 8.300 nan 0.000 0.547 353 R N 0.427 121.023 120.500 0.159 0.000 2.200 353 R HA 0.261 4.601 4.340 -0.000 0.000 0.208 353 R C 1.066 177.398 176.300 0.053 0.000 1.033 353 R CA 0.518 56.676 56.100 0.097 0.000 1.000 353 R CB -0.391 29.958 30.300 0.082 0.000 0.906 353 R HN 0.289 nan 8.270 nan 0.000 0.462 354 G N 1.156 109.973 108.800 0.029 0.000 2.855 354 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.352 354 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.352 354 G C -1.192 173.713 174.900 0.008 0.000 1.415 354 G CA -0.132 44.974 45.100 0.010 0.000 0.871 354 G HN 0.325 nan 8.290 nan 0.000 0.543 355 D N -1.600 118.799 120.400 -0.001 0.000 2.763 355 D HA 0.604 5.243 4.640 -0.000 0.000 0.235 355 D C 1.258 177.538 176.300 -0.034 0.000 1.334 355 D CA 0.539 54.530 54.000 -0.015 0.000 0.950 355 D CB 1.210 41.996 40.800 -0.023 0.000 1.433 355 D HN 0.735 nan 8.370 nan 0.000 0.580 356 S N 1.898 117.576 115.700 -0.036 0.000 2.371 356 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 356 S C 2.598 177.107 174.600 -0.150 0.000 1.029 356 S CA 1.176 59.346 58.200 -0.048 0.000 0.978 356 S CB -1.146 62.044 63.200 -0.018 0.000 0.833 356 S HN 0.544 nan 8.310 nan 0.000 0.466 357 F N 2.962 122.824 119.950 -0.147 0.000 2.120 357 F HA -0.053 4.474 4.527 -0.000 0.000 0.300 357 F C 2.946 178.499 175.800 -0.411 0.000 1.095 357 F CA 1.719 59.594 58.000 -0.208 0.000 1.249 357 F CB -1.877 37.057 39.000 -0.109 0.000 0.995 357 F HN 0.652 nan 8.300 nan 0.000 0.480 358 T N -4.534 109.821 114.554 -0.331 0.000 3.134 358 T HA 0.241 4.591 4.350 -0.000 0.000 0.260 358 T C 0.114 174.662 174.700 -0.253 0.000 1.027 358 T CA 0.662 62.575 62.100 -0.312 0.000 0.913 358 T CB -1.289 67.528 68.868 -0.086 0.000 1.046 358 T HN 0.913 nan 8.240 nan 0.000 0.553 359 H N 0.214 119.294 119.070 0.016 0.000 2.756 359 H HA -0.135 4.421 4.556 -0.000 0.000 0.315 359 H C -0.014 175.324 175.328 0.016 0.000 1.210 359 H CA 1.119 57.176 56.048 0.015 0.000 1.150 359 H CB -2.293 27.477 29.762 0.014 0.000 1.463 359 H HN 0.573 nan 8.280 nan 0.000 0.427 360 T N 0.674 115.264 114.554 0.061 0.000 2.809 360 T HA 0.469 4.819 4.350 -0.000 0.000 0.284 360 T C -2.547 172.171 174.700 0.030 0.000 0.992 360 T CA -1.782 60.347 62.100 0.048 0.000 0.957 360 T CB 2.019 70.907 68.868 0.033 0.000 0.942 360 T HN -0.018 nan 8.240 nan 0.000 0.439 361 P HA 0.293 nan 4.420 nan 0.000 0.272 361 P C -2.584 174.721 177.300 0.008 0.000 1.223 361 P CA -1.384 61.728 63.100 0.021 0.000 0.784 361 P CB -0.222 31.489 31.700 0.019 0.000 0.923 362 P HA 0.020 nan 4.420 nan 0.000 0.268 362 P C -0.491 176.811 177.300 0.003 0.000 1.204 362 P CA -0.025 63.085 63.100 0.016 0.000 0.768 362 P CB 0.392 32.114 31.700 0.037 0.000 0.842 363 L N 3.301 124.506 121.223 -0.030 0.000 2.380 363 L HA 0.234 4.574 4.340 -0.000 0.000 0.273 363 L C 0.256 177.139 176.870 0.023 0.000 1.138 363 L CA 0.028 54.833 54.840 -0.059 0.000 0.832 363 L CB -0.044 41.883 42.059 -0.220 0.000 1.124 363 L HN 0.265 nan 8.230 nan 0.000 0.454 364 D N 6.034 126.438 120.400 0.006 0.000 2.312 364 D HA 0.222 4.862 4.640 -0.000 0.000 0.252 364 D C -1.847 174.465 176.300 0.020 0.000 1.150 364 D CA -2.071 51.941 54.000 0.019 0.000 0.870 364 D CB 1.645 42.443 40.800 -0.003 0.000 1.153 364 D HN 0.365 nan 8.370 nan 0.000 0.457 365 P HA -0.190 nan 4.420 nan 0.000 0.217 365 P C 1.216 178.475 177.300 -0.069 0.000 1.151 365 P CA 1.217 64.309 63.100 -0.014 0.000 0.849 365 P CB 0.223 31.876 31.700 -0.077 0.000 0.787 366 Q N -0.270 119.500 119.800 -0.050 0.000 2.181 366 Q HA -0.190 4.150 4.340 -0.000 0.000 0.205 366 Q C 1.791 177.760 176.000 -0.052 0.000 0.980 366 Q CA 1.272 57.046 55.803 -0.049 0.000 0.862 366 Q CB -0.597 28.122 28.738 -0.032 0.000 0.905 366 Q HN 0.520 nan 8.270 nan 0.000 0.429 367 E N 0.384 120.555 120.200 -0.050 0.000 2.478 367 E HA -0.025 4.325 4.350 -0.000 0.000 0.198 367 E C 1.796 178.352 176.600 -0.074 0.000 1.046 367 E CA -0.068 56.302 56.400 -0.051 0.000 0.870 367 E CB 0.019 29.694 29.700 -0.041 0.000 0.818 367 E HN 0.294 nan 8.360 nan 0.000 0.527 368 L N 0.772 121.936 121.223 -0.098 0.000 2.201 368 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 368 L C 1.361 178.144 176.870 -0.144 0.000 1.105 368 L CA 0.646 55.407 54.840 -0.131 0.000 0.775 368 L CB -0.094 41.857 42.059 -0.180 0.000 0.913 368 L HN 0.045 nan 8.230 nan 0.000 0.440 369 D N 0.156 120.493 120.400 -0.105 0.000 2.371 369 D HA -0.076 4.564 4.640 -0.000 0.000 0.221 369 D C 2.114 178.357 176.300 -0.095 0.000 0.986 369 D CA 0.762 54.703 54.000 -0.098 0.000 0.899 369 D CB 0.023 40.788 40.800 -0.058 0.000 0.902 369 D HN 0.335 nan 8.370 nan 0.000 0.530 370 I N 0.280 120.802 120.570 -0.080 0.000 2.530 370 I HA -0.215 3.955 4.170 -0.000 0.000 0.257 370 I C 1.800 177.879 176.117 -0.064 0.000 1.179 370 I CA 0.716 61.987 61.300 -0.048 0.000 1.440 370 I CB 0.055 38.048 38.000 -0.012 0.000 1.087 370 I HN 0.002 nan 8.210 nan 0.000 0.440 371 L N -0.137 120.997 121.223 -0.148 0.000 2.591 371 L HA -0.041 4.299 4.340 -0.000 0.000 0.228 371 L C 2.064 178.832 176.870 -0.170 0.000 1.133 371 L CA 0.232 54.960 54.840 -0.187 0.000 0.880 371 L CB -0.351 41.480 42.059 -0.380 0.000 1.033 371 L HN 0.053 nan 8.230 nan 0.000 0.450 372 K N -0.197 120.112 120.400 -0.152 0.000 2.360 372 K HA -0.144 4.176 4.320 -0.000 0.000 0.201 372 K C 2.000 178.564 176.600 -0.061 0.000 1.046 372 K CA 1.029 57.244 56.287 -0.120 0.000 0.945 372 K CB -0.032 32.397 32.500 -0.119 0.000 0.750 372 K HN 0.010 nan 8.250 nan 0.000 0.464 373 T N -0.760 113.774 114.554 -0.033 0.000 3.081 373 T HA 0.101 4.451 4.350 -0.000 0.000 0.255 373 T C -0.096 174.618 174.700 0.023 0.000 1.113 373 T CA -0.029 62.070 62.100 -0.002 0.000 1.082 373 T CB 0.180 69.055 68.868 0.012 0.000 0.939 373 T HN -0.151 nan 8.240 nan 0.000 0.506 374 V N 2.220 122.157 119.914 0.038 0.000 2.488 374 V HA 0.299 4.419 4.120 -0.000 0.000 0.277 374 V C 0.975 177.110 176.094 0.068 0.000 1.046 374 V CA 0.250 62.594 62.300 0.074 0.000 0.986 374 V CB 1.440 33.333 31.823 0.117 0.000 0.989 374 V HN 0.282 nan 8.190 nan 0.000 0.475 375 K N 2.734 123.166 120.400 0.053 0.000 2.435 375 K HA 0.261 4.581 4.320 -0.000 0.000 0.199 375 K C 0.521 177.139 176.600 0.030 0.000 1.153 375 K CA 0.125 56.432 56.287 0.033 0.000 0.974 375 K CB 0.626 33.138 32.500 0.020 0.000 0.997 375 K HN 0.755 nan 8.250 nan 0.000 0.547 376 E N 0.945 121.169 120.200 0.039 0.000 2.256 376 E HA 0.289 4.639 4.350 -0.000 0.000 0.268 376 E C -1.383 175.238 176.600 0.035 0.000 0.877 376 E CA -0.537 55.883 56.400 0.033 0.000 0.757 376 E CB 1.389 31.108 29.700 0.032 0.000 1.183 376 E HN 0.041 nan 8.360 nan 0.000 0.418 377 I N 4.260 124.841 120.570 0.019 0.000 2.382 377 I HA 0.121 4.291 4.170 -0.000 0.000 0.286 377 I C 1.486 177.610 176.117 0.012 0.000 1.002 377 I CA -0.347 60.957 61.300 0.007 0.000 1.135 377 I CB 1.878 39.860 38.000 -0.029 0.000 1.288 377 I HN 0.722 nan 8.210 nan 0.000 0.448 378 T N 1.565 116.127 114.554 0.014 0.000 2.904 378 T HA 0.045 4.395 4.350 -0.000 0.000 0.267 378 T C 1.101 175.814 174.700 0.022 0.000 1.059 378 T CA 0.875 62.988 62.100 0.022 0.000 1.137 378 T CB 0.080 68.963 68.868 0.025 0.000 0.879 378 T HN 0.647 nan 8.240 nan 0.000 0.467 379 G N 1.206 110.002 108.800 -0.006 0.000 3.434 379 G HA2 0.555 4.515 3.960 -0.000 0.000 0.192 379 G HA3 0.555 4.515 3.960 -0.000 0.000 0.192 379 G C -0.366 174.565 174.900 0.051 0.000 1.704 379 G CA -0.621 44.478 45.100 -0.002 0.000 0.936 379 G HN 0.604 nan 8.290 nan 0.000 0.623 380 F N -1.325 118.621 119.950 -0.006 0.000 2.523 380 F HA 0.817 5.344 4.527 -0.000 0.000 0.329 380 F C -1.009 174.734 175.800 -0.095 0.000 1.061 380 F CA -1.557 56.419 58.000 -0.039 0.000 0.967 380 F CB 1.958 40.938 39.000 -0.033 0.000 1.218 380 F HN 0.328 nan 8.300 nan 0.000 0.480 381 L N 4.154 125.494 121.223 0.196 0.000 2.342 381 L HA 0.622 4.962 4.340 -0.000 0.000 0.276 381 L C -1.824 175.073 176.870 0.045 0.000 0.997 381 L CA -0.779 54.064 54.840 0.005 0.000 0.838 381 L CB 1.340 43.289 42.059 -0.183 0.000 1.224 381 L HN 0.813 nan 8.230 nan 0.000 0.416 382 L N 6.763 128.008 121.223 0.036 0.000 2.343 382 L HA 0.668 5.008 4.340 -0.000 0.000 0.278 382 L C -1.360 175.513 176.870 0.004 0.000 0.996 382 L CA -0.060 54.779 54.840 -0.002 0.000 0.831 382 L CB 1.322 43.366 42.059 -0.025 0.000 1.232 382 L HN 0.563 nan 8.230 nan 0.000 0.413 383 I N 5.316 125.887 120.570 0.001 0.000 2.437 383 I HA 0.331 4.500 4.170 -0.000 0.000 0.279 383 I C 0.115 176.280 176.117 0.080 0.000 1.028 383 I CA -0.089 61.252 61.300 0.068 0.000 1.142 383 I CB 1.541 39.544 38.000 0.005 0.000 1.266 383 I HN 0.686 nan 8.210 nan 0.000 0.461 384 Q N 4.709 124.588 119.800 0.131 0.000 2.159 384 Q HA 0.557 4.897 4.340 -0.000 0.000 0.217 384 Q C -0.043 176.061 176.000 0.173 0.000 0.818 384 Q CA -0.213 55.658 55.803 0.114 0.000 1.008 384 Q CB 1.613 30.401 28.738 0.084 0.000 1.148 384 Q HN 0.755 nan 8.270 nan 0.000 0.491 385 A N 0.767 123.755 122.820 0.280 0.000 2.594 385 A HA 0.649 4.969 4.320 -0.000 0.000 0.296 385 A C -2.377 175.536 177.584 0.548 0.000 1.061 385 A CA -0.531 51.713 52.037 0.346 0.000 0.689 385 A CB 1.395 20.637 19.000 0.403 0.000 1.280 385 A HN 0.258 nan 8.150 nan 0.000 0.406 386 W N 3.079 124.367 121.300 -0.020 0.000 3.953 386 W HA 0.390 5.050 4.660 -0.000 0.000 0.286 386 W C -3.043 173.270 176.519 -0.343 0.000 1.256 386 W CA -1.251 56.046 57.345 -0.079 0.000 1.244 386 W CB 1.471 30.959 29.460 0.047 0.000 1.262 386 W HN 0.671 nan 8.180 nan 0.000 0.522 387 P HA -0.058 nan 4.420 nan 0.000 0.263 387 P C 0.434 177.557 177.300 -0.295 0.000 1.175 387 P CA 0.889 63.605 63.100 -0.640 0.000 0.761 387 P CB 0.747 32.089 31.700 -0.597 0.000 0.794 388 E N 1.740 121.823 120.200 -0.195 0.000 2.285 388 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 388 E C 1.166 177.743 176.600 -0.038 0.000 0.997 388 E CA 0.556 56.914 56.400 -0.069 0.000 0.845 388 E CB -0.020 29.643 29.700 -0.063 0.000 0.782 388 E HN 0.550 nan 8.360 nan 0.000 0.491 389 N N 0.452 119.108 118.700 -0.072 0.000 2.383 389 N HA -0.049 4.691 4.740 -0.000 0.000 0.192 389 N C 0.299 175.792 175.510 -0.028 0.000 1.141 389 N CA 0.119 53.143 53.050 -0.044 0.000 0.851 389 N CB -0.426 38.030 38.487 -0.052 0.000 0.976 389 N HN -0.093 nan 8.380 nan 0.000 0.465 390 R N 0.487 120.978 120.500 -0.014 0.000 2.294 390 R HA 0.423 4.763 4.340 -0.000 0.000 0.319 390 R C 1.091 177.485 176.300 0.156 0.000 0.984 390 R CA -0.080 56.052 56.100 0.053 0.000 0.861 390 R CB -0.493 29.830 30.300 0.039 0.000 1.104 390 R HN 0.477 nan 8.270 nan 0.000 0.451 391 T N -2.421 112.198 114.554 0.107 0.000 3.148 391 T HA 0.101 4.451 4.350 -0.000 0.000 0.253 391 T C -0.013 174.768 174.700 0.136 0.000 1.134 391 T CA 0.623 62.788 62.100 0.108 0.000 1.051 391 T CB 0.107 69.010 68.868 0.058 0.000 0.959 391 T HN 0.607 nan 8.240 nan 0.000 0.525 392 D N -0.190 120.332 120.400 0.203 0.000 2.596 392 D HA 0.408 5.048 4.640 -0.000 0.000 0.262 392 D C -0.807 175.647 176.300 0.256 0.000 1.210 392 D CA -0.833 53.274 54.000 0.179 0.000 0.873 392 D CB 1.836 42.707 40.800 0.118 0.000 1.408 392 D HN 0.064 nan 8.370 nan 0.000 0.441 393 L N 2.682 123.988 121.223 0.137 0.000 3.048 393 L HA 0.167 4.507 4.340 -0.000 0.000 0.234 393 L C 1.206 178.244 176.870 0.281 0.000 1.318 393 L CA -0.361 54.546 54.840 0.112 0.000 1.109 393 L CB -0.086 41.907 42.059 -0.110 0.000 1.480 393 L HN 0.406 nan 8.230 nan 0.000 0.495 394 H N 2.063 121.264 119.070 0.218 0.000 2.357 394 H HA -0.237 4.318 4.556 -0.000 0.000 0.296 394 H C 2.104 177.468 175.328 0.061 0.000 1.108 394 H CA 1.802 57.919 56.048 0.115 0.000 1.273 394 H CB 0.382 30.208 29.762 0.107 0.000 1.367 394 H HN 0.530 nan 8.280 nan 0.000 0.498 395 A N -0.394 122.518 122.820 0.154 0.000 1.948 395 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 395 A C 1.707 179.083 177.584 -0.347 0.000 1.177 395 A CA 1.561 53.511 52.037 -0.146 0.000 0.636 395 A CB -0.894 17.996 19.000 -0.183 0.000 0.815 395 A HN 0.419 nan 8.150 nan 0.000 0.449 396 F N 0.494 120.466 119.950 0.037 0.000 2.660 396 F HA 0.127 4.654 4.527 -0.000 0.000 0.297 396 F C 1.812 177.548 175.800 -0.106 0.000 1.132 396 F CA 0.318 58.290 58.000 -0.047 0.000 1.372 396 F CB 0.059 39.015 39.000 -0.073 0.000 1.003 396 F HN 0.484 nan 8.300 nan 0.000 0.524 397 E N -0.325 119.872 120.200 -0.004 0.000 2.401 397 E HA -0.197 4.153 4.350 -0.000 0.000 0.199 397 E C 0.570 177.112 176.600 -0.097 0.000 1.023 397 E CA 1.096 57.447 56.400 -0.081 0.000 0.859 397 E CB -0.226 29.394 29.700 -0.133 0.000 0.780 397 E HN 0.298 nan 8.360 nan 0.000 0.523 398 N N 0.646 119.312 118.700 -0.057 0.000 2.214 398 N HA 0.100 4.840 4.740 -0.000 0.000 0.214 398 N C -0.543 174.955 175.510 -0.020 0.000 1.132 398 N CA -0.240 52.781 53.050 -0.049 0.000 0.856 398 N CB 0.477 38.938 38.487 -0.043 0.000 1.020 398 N HN 0.151 nan 8.380 nan 0.000 0.509 399 L N 1.752 122.972 121.223 -0.005 0.000 2.433 399 L HA 0.233 4.573 4.340 -0.000 0.000 0.275 399 L C 1.242 178.072 176.870 -0.067 0.000 1.128 399 L CA 0.409 55.245 54.840 -0.006 0.000 0.875 399 L CB 0.371 42.429 42.059 -0.003 0.000 1.171 399 L HN 0.266 nan 8.230 nan 0.000 0.463 400 E N 5.892 126.070 120.200 -0.037 0.000 2.251 400 E HA 0.248 4.598 4.350 -0.000 0.000 0.194 400 E C 0.527 177.114 176.600 -0.021 0.000 0.964 400 E CA 0.902 57.278 56.400 -0.039 0.000 0.868 400 E CB 0.274 29.962 29.700 -0.020 0.000 0.828 400 E HN 0.667 nan 8.360 nan 0.000 0.481 401 I N -0.477 120.090 120.570 -0.005 0.000 2.743 401 I HA 0.479 4.649 4.170 -0.000 0.000 0.292 401 I C -1.927 174.203 176.117 0.021 0.000 1.343 401 I CA -1.076 60.235 61.300 0.019 0.000 1.038 401 I CB 2.191 40.207 38.000 0.027 0.000 1.311 401 I HN 0.098 nan 8.210 nan 0.000 0.426 402 I N 7.353 127.949 120.570 0.044 0.000 2.382 402 I HA 0.440 4.610 4.170 -0.000 0.000 0.286 402 I C 0.946 177.105 176.117 0.070 0.000 1.002 402 I CA -0.523 60.806 61.300 0.048 0.000 1.135 402 I CB 1.695 39.730 38.000 0.060 0.000 1.288 402 I HN 0.590 nan 8.210 nan 0.000 0.448 403 R N 3.805 124.339 120.500 0.057 0.000 2.161 403 R HA 0.080 4.420 4.340 -0.000 0.000 0.213 403 R C 1.339 177.678 176.300 0.065 0.000 1.055 403 R CA 0.672 56.807 56.100 0.059 0.000 0.996 403 R CB 0.078 30.405 30.300 0.045 0.000 0.901 403 R HN 1.007 nan 8.270 nan 0.000 0.456 404 G N 1.645 110.491 108.800 0.075 0.000 2.305 404 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.287 404 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.287 404 G C 0.624 175.566 174.900 0.070 0.000 1.036 404 G CA 0.739 45.892 45.100 0.088 0.000 0.887 404 G HN 0.359 nan 8.290 nan 0.000 0.505 405 R N -0.977 119.561 120.500 0.064 0.000 2.115 405 R HA 0.111 4.451 4.340 -0.000 0.000 0.226 405 R C 1.442 177.783 176.300 0.067 0.000 1.100 405 R CA 1.394 57.525 56.100 0.052 0.000 0.980 405 R CB 0.210 30.535 30.300 0.042 0.000 0.875 405 R HN 0.378 nan 8.270 nan 0.000 0.445 406 T N 0.688 115.301 114.554 0.099 0.000 2.824 406 T HA 0.380 4.729 4.350 -0.000 0.000 0.282 406 T C -1.218 173.656 174.700 0.289 0.000 0.993 406 T CA -0.797 61.391 62.100 0.147 0.000 0.967 406 T CB 1.095 70.033 68.868 0.116 0.000 0.960 406 T HN -0.073 nan 8.240 nan 0.000 0.441 407 K N 3.044 123.599 120.400 0.257 0.000 2.259 407 K HA 0.433 4.753 4.320 -0.000 0.000 0.249 407 K C -0.541 176.035 176.600 -0.040 0.000 0.942 407 K CA -1.049 55.350 56.287 0.187 0.000 0.816 407 K CB 1.938 34.459 32.500 0.036 0.000 1.155 407 K HN 0.577 nan 8.250 nan 0.000 0.428 408 Q N 2.667 122.109 119.800 -0.596 0.000 2.313 408 Q HA -0.031 4.309 4.340 -0.000 0.000 0.266 408 Q C -0.444 175.459 176.000 -0.163 0.000 0.989 408 Q CA 0.511 55.769 55.803 -0.908 0.000 0.890 408 Q CB 0.212 28.185 28.738 -1.275 0.000 1.200 408 Q HN 0.595 nan 8.270 nan 0.000 0.396 409 H N 3.177 122.190 119.070 -0.095 0.000 2.690 409 H HA -0.244 4.312 4.556 -0.000 0.000 0.309 409 H C 1.032 176.365 175.328 0.008 0.000 1.138 409 H CA 1.281 57.342 56.048 0.022 0.000 1.142 409 H CB -1.657 28.174 29.762 0.116 0.000 1.410 409 H HN 1.135 nan 8.280 nan 0.000 0.409 410 G N -0.323 108.510 108.800 0.055 0.000 2.205 410 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.269 410 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.269 410 G C 0.814 175.675 174.900 -0.065 0.000 0.977 410 G CA 1.429 46.537 45.100 0.012 0.000 0.652 410 G HN 0.623 nan 8.290 nan 0.000 0.539 411 Q N -1.793 117.934 119.800 -0.121 0.000 2.445 411 Q HA 0.387 4.727 4.340 -0.000 0.000 0.257 411 Q C -0.158 175.537 176.000 -0.509 0.000 0.806 411 Q CA -0.174 55.382 55.803 -0.412 0.000 0.987 411 Q CB 0.721 29.028 28.738 -0.719 0.000 1.248 411 Q HN 0.385 nan 8.270 nan 0.000 0.542 412 F N 1.190 121.070 119.950 -0.117 0.000 2.436 412 F HA 0.282 4.809 4.527 -0.000 0.000 0.340 412 F C 1.151 176.889 175.800 -0.105 0.000 1.113 412 F CA -0.441 57.485 58.000 -0.122 0.000 1.022 412 F CB 1.895 40.809 39.000 -0.143 0.000 1.128 412 F HN 0.033 nan 8.300 nan 0.000 0.466 413 S N 2.032 117.812 115.700 0.134 0.000 2.486 413 S HA 0.248 4.718 4.470 -0.000 0.000 0.220 413 S C -0.061 174.639 174.600 0.168 0.000 1.011 413 S CA 0.056 58.353 58.200 0.162 0.000 0.921 413 S CB 0.141 63.418 63.200 0.128 0.000 0.785 413 S HN 0.499 nan 8.310 nan 0.000 0.517 414 L N 0.617 121.920 121.223 0.134 0.000 2.464 414 L HA 0.820 5.160 4.340 -0.000 0.000 0.266 414 L C -1.440 175.445 176.870 0.024 0.000 0.965 414 L CA -0.530 54.357 54.840 0.078 0.000 0.833 414 L CB 1.736 43.854 42.059 0.099 0.000 1.296 414 L HN 0.189 nan 8.230 nan 0.000 0.405 415 A N 4.243 127.041 122.820 -0.036 0.000 2.459 415 A HA 0.824 5.144 4.320 -0.000 0.000 0.296 415 A C -1.867 175.664 177.584 -0.088 0.000 1.039 415 A CA -0.503 51.475 52.037 -0.099 0.000 0.698 415 A CB 1.952 20.840 19.000 -0.186 0.000 1.261 415 A HN 0.642 nan 8.150 nan 0.000 0.405 416 V N 2.563 122.427 119.914 -0.084 0.000 2.488 416 V HA 0.522 4.642 4.120 -0.000 0.000 0.293 416 V C -0.789 175.271 176.094 -0.055 0.000 1.027 416 V CA -0.513 61.747 62.300 -0.066 0.000 0.862 416 V CB 1.477 33.268 31.823 -0.053 0.000 1.008 416 V HN 0.741 nan 8.190 nan 0.000 0.428 417 V N 2.804 122.697 119.914 -0.036 0.000 2.409 417 V HA 0.443 4.562 4.120 -0.000 0.000 0.290 417 V C 0.489 176.586 176.094 0.006 0.000 1.017 417 V CA -0.531 61.752 62.300 -0.028 0.000 0.841 417 V CB 1.384 33.182 31.823 -0.040 0.000 1.003 417 V HN 0.993 nan 8.190 nan 0.000 0.426 418 S N 4.065 119.769 115.700 0.005 0.000 3.711 418 S HA -0.138 4.332 4.470 -0.000 0.000 0.374 418 S C -0.006 174.621 174.600 0.045 0.000 0.969 418 S CA 0.478 58.691 58.200 0.021 0.000 1.198 418 S CB -1.166 62.045 63.200 0.018 0.000 0.903 418 S HN 0.595 nan 8.310 nan 0.000 0.493 419 L N 0.324 121.576 121.223 0.049 0.000 2.431 419 L HA 0.478 4.818 4.340 -0.000 0.000 0.260 419 L C 1.461 178.380 176.870 0.083 0.000 1.098 419 L CA -0.718 54.174 54.840 0.087 0.000 0.800 419 L CB 0.375 42.478 42.059 0.074 0.000 1.210 419 L HN 0.117 nan 8.230 nan 0.000 0.465 420 N N 0.517 119.285 118.700 0.113 0.000 2.383 420 N HA 0.110 4.850 4.740 -0.000 0.000 0.192 420 N C 0.187 175.756 175.510 0.099 0.000 1.141 420 N CA -0.206 52.896 53.050 0.087 0.000 0.851 420 N CB -0.174 38.354 38.487 0.069 0.000 0.976 420 N HN 0.487 nan 8.380 nan 0.000 0.465 421 I N -1.903 118.736 120.570 0.114 0.000 2.836 421 I HA 0.111 4.281 4.170 -0.000 0.000 0.285 421 I C 1.139 177.318 176.117 0.104 0.000 1.174 421 I CA -0.022 61.348 61.300 0.115 0.000 1.405 421 I CB 1.003 39.058 38.000 0.092 0.000 1.385 421 I HN -0.013 nan 8.210 nan 0.000 0.594 422 T N 0.391 115.019 114.554 0.123 0.000 3.015 422 T HA 0.134 4.484 4.350 -0.000 0.000 0.250 422 T C 0.766 175.608 174.700 0.237 0.000 1.057 422 T CA 0.273 62.464 62.100 0.151 0.000 1.066 422 T CB 0.052 69.008 68.868 0.148 0.000 0.959 422 T HN 0.691 nan 8.240 nan 0.000 0.488 423 S N -0.866 114.949 115.700 0.192 0.000 2.599 423 S HA 0.665 5.135 4.470 -0.000 0.000 0.287 423 S C 0.399 175.094 174.600 0.158 0.000 1.105 423 S CA -0.896 57.421 58.200 0.195 0.000 0.899 423 S CB 1.565 64.796 63.200 0.051 0.000 1.100 423 S HN 0.245 nan 8.310 nan 0.000 0.482 424 L N 2.612 123.958 121.223 0.205 0.000 2.084 424 L HA 0.276 4.616 4.340 -0.000 0.000 0.202 424 L C 2.068 179.051 176.870 0.188 0.000 1.074 424 L CA 0.992 55.971 54.840 0.232 0.000 0.757 424 L CB -0.728 41.578 42.059 0.411 0.000 0.918 424 L HN 1.092 nan 8.230 nan 0.000 0.444 425 G N 0.187 109.126 108.800 0.231 0.000 2.162 425 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 425 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 425 G C 0.344 175.191 174.900 -0.088 0.000 0.976 425 G CA 0.149 45.313 45.100 0.107 0.000 0.655 425 G HN 0.269 nan 8.290 nan 0.000 0.533 426 L N 1.077 122.108 121.223 -0.321 0.000 2.437 426 L HA 0.305 4.645 4.340 -0.000 0.000 0.243 426 L C 2.037 178.082 176.870 -1.375 0.000 1.346 426 L CA 0.137 54.546 54.840 -0.719 0.000 1.233 426 L CB -0.162 41.458 42.059 -0.732 0.000 1.436 426 L HN 0.437 nan 8.230 nan 0.000 0.416 427 R N -1.860 118.154 120.500 -0.809 0.000 2.299 427 R HA 0.069 4.409 4.340 -0.000 0.000 0.197 427 R C 1.083 177.130 176.300 -0.421 0.000 0.971 427 R CA 0.390 56.063 56.100 -0.712 0.000 1.030 427 R CB -0.085 30.087 30.300 -0.213 0.000 0.932 427 R HN 0.268 nan 8.270 nan 0.000 0.477 428 S N 0.810 116.289 115.700 -0.367 0.000 2.556 428 S HA 0.111 4.581 4.470 -0.000 0.000 0.216 428 S C 0.215 174.689 174.600 -0.210 0.000 0.970 428 S CA -0.491 57.582 58.200 -0.211 0.000 0.912 428 S CB 0.148 63.264 63.200 -0.140 0.000 0.790 428 S HN 0.216 nan 8.310 nan 0.000 0.504 429 L N 2.907 123.911 121.223 -0.365 0.000 2.407 429 L HA 0.230 4.570 4.340 -0.000 0.000 0.282 429 L C 0.811 177.647 176.870 -0.056 0.000 1.110 429 L CA 0.462 55.158 54.840 -0.241 0.000 0.863 429 L CB 0.279 42.108 42.059 -0.383 0.000 1.207 429 L HN -0.201 nan 8.230 nan 0.000 0.454 430 K N 3.385 123.775 120.400 -0.017 0.000 2.370 430 K HA 0.330 4.649 4.320 -0.000 0.000 0.194 430 K C 0.235 176.858 176.600 0.038 0.000 1.070 430 K CA 0.810 57.108 56.287 0.019 0.000 0.998 430 K CB 0.547 33.051 32.500 0.008 0.000 0.911 430 K HN 0.615 nan 8.250 nan 0.000 0.533 431 E N 0.867 121.098 120.200 0.052 0.000 2.343 431 E HA 0.629 4.979 4.350 -0.000 0.000 0.278 431 E C -1.087 175.591 176.600 0.130 0.000 0.910 431 E CA -0.649 55.804 56.400 0.087 0.000 0.757 431 E CB 1.460 31.204 29.700 0.073 0.000 1.218 431 E HN 0.111 nan 8.360 nan 0.000 0.435 432 I N 2.750 123.445 120.570 0.207 0.000 2.563 432 I HA 0.173 4.343 4.170 -0.000 0.000 0.276 432 I C 0.940 177.213 176.117 0.260 0.000 1.074 432 I CA -0.622 60.838 61.300 0.267 0.000 1.124 432 I CB 1.411 39.669 38.000 0.429 0.000 1.225 432 I HN 0.540 nan 8.210 nan 0.000 0.482 433 S N 2.442 118.235 115.700 0.155 0.000 2.383 433 S HA -0.122 4.348 4.470 -0.000 0.000 0.229 433 S C 0.481 175.125 174.600 0.073 0.000 1.030 433 S CA 1.396 59.662 58.200 0.111 0.000 1.002 433 S CB -0.151 63.094 63.200 0.074 0.000 0.829 433 S HN 0.760 nan 8.310 nan 0.000 0.467 434 D N -2.172 118.258 120.400 0.050 0.000 2.663 434 D HA 0.496 5.136 4.640 -0.000 0.000 0.233 434 D C -0.546 175.734 176.300 -0.033 0.000 1.240 434 D CA 0.856 54.843 54.000 -0.021 0.000 0.774 434 D CB 1.390 42.183 40.800 -0.013 0.000 1.443 434 D HN 0.331 nan 8.370 nan 0.000 0.441 435 G N 1.712 110.444 108.800 -0.113 0.000 2.712 435 G HA2 0.058 4.018 3.960 -0.000 0.000 0.686 435 G HA3 0.058 4.018 3.960 -0.000 0.000 0.686 435 G C -1.025 173.771 174.900 -0.174 0.000 1.181 435 G CA -0.554 44.470 45.100 -0.127 0.000 0.762 435 G HN 0.489 nan 8.290 nan 0.000 0.641 436 D N -0.770 119.497 120.400 -0.222 0.000 2.348 436 D HA 0.547 5.187 4.640 -0.000 0.000 0.249 436 D C 0.464 176.810 176.300 0.077 0.000 1.110 436 D CA -0.124 53.774 54.000 -0.170 0.000 0.967 436 D CB 1.787 42.409 40.800 -0.296 0.000 1.139 436 D HN 0.463 nan 8.370 nan 0.000 0.466 437 V N 1.793 121.757 119.914 0.084 0.000 2.384 437 V HA 0.377 4.497 4.120 -0.000 0.000 0.287 437 V C 0.094 176.191 176.094 0.005 0.000 1.020 437 V CA -0.784 61.545 62.300 0.049 0.000 0.850 437 V CB 1.619 33.371 31.823 -0.117 0.000 0.987 437 V HN 0.389 nan 8.190 nan 0.000 0.436 438 I N 6.172 126.743 120.570 0.002 0.000 2.389 438 I HA 0.569 4.739 4.170 -0.000 0.000 0.288 438 I C -1.016 175.022 176.117 -0.132 0.000 0.999 438 I CA -0.617 60.622 61.300 -0.102 0.000 1.129 438 I CB 1.124 38.985 38.000 -0.231 0.000 1.288 438 I HN 0.562 nan 8.210 nan 0.000 0.444 439 I N 6.894 127.388 120.570 -0.126 0.000 2.382 439 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 439 I C -0.382 175.694 176.117 -0.068 0.000 1.007 439 I CA -0.198 61.051 61.300 -0.084 0.000 1.142 439 I CB 1.673 39.635 38.000 -0.063 0.000 1.289 439 I HN 0.442 nan 8.210 nan 0.000 0.453 440 S N 3.876 119.540 115.700 -0.060 0.000 2.547 440 S HA 0.632 5.102 4.470 -0.000 0.000 0.281 440 S C 0.497 175.078 174.600 -0.033 0.000 1.118 440 S CA 0.186 58.353 58.200 -0.054 0.000 0.947 440 S CB 1.595 64.748 63.200 -0.079 0.000 1.053 440 S HN 1.051 nan 8.310 nan 0.000 0.482 441 G N 3.787 112.573 108.800 -0.023 0.000 2.283 441 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.280 441 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.280 441 G C -0.253 174.647 174.900 -0.000 0.000 1.029 441 G CA 0.126 45.219 45.100 -0.012 0.000 0.840 441 G HN 0.742 nan 8.290 nan 0.000 0.505 442 N N 0.618 119.320 118.700 0.004 0.000 2.645 442 N HA 0.178 4.918 4.740 -0.000 0.000 0.233 442 N C 1.625 177.146 175.510 0.020 0.000 1.058 442 N CA 0.309 53.370 53.050 0.018 0.000 0.942 442 N CB 0.888 39.389 38.487 0.024 0.000 1.210 442 N HN 0.751 nan 8.380 nan 0.000 0.512 443 K N 0.700 121.111 120.400 0.018 0.000 2.283 443 K HA -0.003 4.317 4.320 -0.000 0.000 0.202 443 K C 0.366 176.976 176.600 0.016 0.000 1.048 443 K CA 0.952 57.247 56.287 0.013 0.000 0.948 443 K CB 0.217 32.723 32.500 0.011 0.000 0.742 443 K HN 0.141 nan 8.250 nan 0.000 0.458 444 N N 0.808 119.525 118.700 0.028 0.000 2.236 444 N HA 0.041 4.781 4.740 -0.000 0.000 0.196 444 N C -0.292 175.245 175.510 0.046 0.000 1.114 444 N CA -0.133 52.937 53.050 0.034 0.000 0.859 444 N CB 0.281 38.795 38.487 0.045 0.000 0.982 444 N HN 0.149 nan 8.380 nan 0.000 0.493 445 L N 1.416 122.668 121.223 0.049 0.000 2.360 445 L HA 0.207 4.547 4.340 -0.000 0.000 0.276 445 L C -0.103 176.795 176.870 0.048 0.000 1.121 445 L CA -0.088 54.798 54.840 0.075 0.000 0.845 445 L CB 0.251 42.356 42.059 0.077 0.000 1.143 445 L HN -0.002 nan 8.230 nan 0.000 0.452 446 c N 3.048 121.688 118.600 0.066 0.000 2.857 446 c HA 0.509 5.079 4.570 -0.000 0.000 0.397 446 c C 0.558 174.673 174.090 0.041 0.000 1.558 446 c CA -0.185 56.076 56.329 -0.114 0.000 1.694 446 c CB 0.925 43.135 42.510 -0.500 0.000 2.120 446 c HN 0.973 nan 8.230 nan 0.000 0.475 447 Y N -1.361 118.944 120.300 0.007 0.000 3.681 447 Y HA -0.374 4.176 4.550 -0.000 0.000 0.406 447 Y C 1.990 177.860 175.900 -0.049 0.000 1.163 447 Y CA 1.323 59.408 58.100 -0.025 0.000 2.338 447 Y CB -2.231 36.221 38.460 -0.013 0.000 0.885 447 Y HN 0.721 nan 8.280 nan 0.000 0.491 448 A N 0.054 122.963 122.820 0.149 0.000 2.084 448 A HA -0.254 4.065 4.320 -0.000 0.000 0.221 448 A C 1.883 179.574 177.584 0.179 0.000 1.161 448 A CA 2.321 54.456 52.037 0.164 0.000 0.653 448 A CB -0.617 18.499 19.000 0.194 0.000 0.802 448 A HN 0.672 nan 8.150 nan 0.000 0.457 449 N N -1.253 117.505 118.700 0.097 0.000 2.325 449 N HA -0.053 4.687 4.740 -0.000 0.000 0.182 449 N C 1.615 177.142 175.510 0.028 0.000 1.088 449 N CA 1.191 54.300 53.050 0.099 0.000 0.879 449 N CB -0.071 38.445 38.487 0.048 0.000 0.983 449 N HN 0.531 nan 8.380 nan 0.000 0.471 450 T N -1.916 112.614 114.554 -0.039 0.000 3.035 450 T HA 0.089 4.439 4.350 -0.000 0.000 0.268 450 T C 0.803 175.383 174.700 -0.200 0.000 1.109 450 T CA 0.339 62.384 62.100 -0.093 0.000 1.119 450 T CB -0.291 68.534 68.868 -0.071 0.000 0.900 450 T HN 0.009 nan 8.240 nan 0.000 0.503 451 I N 2.402 122.767 120.570 -0.343 0.000 2.638 451 I HA 0.179 4.348 4.170 -0.000 0.000 0.286 451 I C 0.763 176.587 176.117 -0.490 0.000 1.088 451 I CA -0.545 60.378 61.300 -0.629 0.000 1.397 451 I CB 0.613 37.852 38.000 -1.267 0.000 1.414 451 I HN 0.232 nan 8.210 nan 0.000 0.566 452 N N 4.849 123.286 118.700 -0.438 0.000 2.645 452 N HA 0.077 4.817 4.740 -0.000 0.000 0.233 452 N C 0.228 175.541 175.510 -0.329 0.000 1.058 452 N CA -0.456 52.440 53.050 -0.256 0.000 0.942 452 N CB 0.457 38.851 38.487 -0.157 0.000 1.210 452 N HN 0.593 nan 8.380 nan 0.000 0.512 453 W N 2.908 124.048 121.300 -0.265 0.000 2.392 453 W HA -0.110 4.549 4.660 -0.000 0.000 0.279 453 W C 2.580 178.583 176.519 -0.860 0.000 1.225 453 W CA 1.163 58.200 57.345 -0.513 0.000 1.233 453 W CB -0.118 29.100 29.460 -0.403 0.000 1.122 453 W HN 0.567 nan 8.180 nan 0.000 0.561 454 K N 1.152 121.426 120.400 -0.210 0.000 2.103 454 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 454 K C 1.878 178.431 176.600 -0.078 0.000 1.048 454 K CA 2.524 58.780 56.287 -0.051 0.000 0.930 454 K CB -1.564 30.998 32.500 0.103 0.000 0.716 454 K HN 0.296 nan 8.250 nan 0.000 0.444 455 K N 0.113 120.444 120.400 -0.116 0.000 2.147 455 K HA 0.298 4.618 4.320 -0.000 0.000 0.205 455 K C 2.655 179.215 176.600 -0.066 0.000 1.049 455 K CA 1.886 58.132 56.287 -0.068 0.000 0.936 455 K CB -1.527 30.925 32.500 -0.080 0.000 0.722 455 K HN 0.957 nan 8.250 nan 0.000 0.446 456 L N -0.757 120.362 121.223 -0.173 0.000 2.478 456 L HA 0.435 4.775 4.340 -0.000 0.000 0.223 456 L C 1.177 178.089 176.870 0.070 0.000 1.140 456 L CA 0.475 55.258 54.840 -0.096 0.000 0.842 456 L CB -1.023 40.950 42.059 -0.143 0.000 0.953 456 L HN 0.392 nan 8.230 nan 0.000 0.452 457 F N -0.111 119.900 119.950 0.103 0.000 2.375 457 F HA 0.636 5.163 4.527 -0.000 0.000 0.333 457 F C 1.263 177.099 175.800 0.060 0.000 1.104 457 F CA -0.900 57.154 58.000 0.090 0.000 1.149 457 F CB 1.426 40.480 39.000 0.091 0.000 1.190 457 F HN -0.088 nan 8.300 nan 0.000 0.533 458 G N 0.484 109.440 108.800 0.259 0.000 3.829 458 G HA2 0.318 4.278 3.960 -0.000 0.000 0.279 458 G HA3 0.318 4.278 3.960 -0.000 0.000 0.279 458 G C -0.469 174.473 174.900 0.069 0.000 1.008 458 G CA -0.104 45.076 45.100 0.134 0.000 0.840 458 G HN 0.589 nan 8.290 nan 0.000 0.474 459 T N -0.741 113.834 114.554 0.035 0.000 2.916 459 T HA 0.349 4.698 4.350 -0.000 0.000 0.305 459 T C 1.017 175.693 174.700 -0.039 0.000 1.119 459 T CA 0.015 62.107 62.100 -0.014 0.000 1.008 459 T CB 1.871 70.712 68.868 -0.045 0.000 1.129 459 T HN -0.082 nan 8.240 nan 0.000 0.480 460 S N 1.737 117.420 115.700 -0.028 0.000 2.368 460 S HA -0.114 4.356 4.470 -0.000 0.000 0.226 460 S C 1.867 176.436 174.600 -0.052 0.000 1.044 460 S CA 2.132 60.319 58.200 -0.023 0.000 1.062 460 S CB -0.654 62.535 63.200 -0.019 0.000 0.931 460 S HN 0.947 nan 8.310 nan 0.000 0.440 461 G N 0.957 109.701 108.800 -0.094 0.000 3.609 461 G HA2 0.298 4.258 3.960 -0.000 0.000 0.280 461 G HA3 0.298 4.258 3.960 -0.000 0.000 0.280 461 G C -0.094 174.684 174.900 -0.203 0.000 1.155 461 G CA -0.408 44.623 45.100 -0.115 0.000 0.876 461 G HN 0.507 nan 8.290 nan 0.000 0.535 462 Q N 0.378 119.980 119.800 -0.329 0.000 2.361 462 Q HA 0.494 4.834 4.340 -0.000 0.000 0.276 462 Q C 0.314 176.009 176.000 -0.509 0.000 1.022 462 Q CA 0.499 55.908 55.803 -0.656 0.000 0.898 462 Q CB 0.739 28.643 28.738 -1.390 0.000 1.246 462 Q HN 0.333 nan 8.270 nan 0.000 0.410 463 K N 0.931 121.103 120.400 -0.381 0.000 2.469 463 K HA 0.585 4.904 4.320 -0.000 0.000 0.254 463 K C -0.879 175.710 176.600 -0.018 0.000 0.939 463 K CA -0.773 55.455 56.287 -0.098 0.000 0.812 463 K CB 1.994 34.441 32.500 -0.088 0.000 1.301 463 K HN 0.529 nan 8.250 nan 0.000 0.433 464 T N 2.358 116.923 114.554 0.019 0.000 2.786 464 T HA 0.434 4.784 4.350 -0.000 0.000 0.283 464 T C -0.650 173.953 174.700 -0.160 0.000 0.992 464 T CA -0.487 61.513 62.100 -0.166 0.000 0.954 464 T CB 0.610 69.148 68.868 -0.550 0.000 0.934 464 T HN 0.462 nan 8.240 nan 0.000 0.440 465 K N 3.341 123.662 120.400 -0.132 0.000 2.263 465 K HA 0.523 4.843 4.320 -0.000 0.000 0.272 465 K C -0.737 175.789 176.600 -0.124 0.000 1.033 465 K CA -0.474 55.761 56.287 -0.087 0.000 0.884 465 K CB 0.795 33.285 32.500 -0.017 0.000 1.107 465 K HN 0.557 nan 8.250 nan 0.000 0.460 466 I N 6.902 127.410 120.570 -0.103 0.000 2.405 466 I HA 0.341 4.511 4.170 -0.000 0.000 0.280 466 I C -0.380 175.709 176.117 -0.047 0.000 1.027 466 I CA -0.742 60.509 61.300 -0.081 0.000 1.161 466 I CB 0.640 38.599 38.000 -0.067 0.000 1.300 466 I HN 0.458 nan 8.210 nan 0.000 0.463 467 I N 1.109 121.653 120.570 -0.044 0.000 2.730 467 I HA 0.553 4.723 4.170 -0.000 0.000 0.298 467 I C 0.626 176.726 176.117 -0.027 0.000 1.089 467 I CA -0.763 60.517 61.300 -0.034 0.000 1.041 467 I CB 2.136 40.114 38.000 -0.037 0.000 1.235 467 I HN 0.448 nan 8.210 nan 0.000 0.423 468 S N 1.657 117.344 115.700 -0.021 0.000 3.473 468 S HA -0.248 4.222 4.470 -0.000 0.000 0.339 468 S C 0.111 174.704 174.600 -0.012 0.000 1.148 468 S CA 1.238 59.428 58.200 -0.016 0.000 0.969 468 S CB -2.399 60.790 63.200 -0.018 0.000 0.936 468 S HN 0.949 nan 8.310 nan 0.000 0.530 469 N N 0.484 119.178 118.700 -0.010 0.000 2.418 469 N HA 0.467 5.207 4.740 -0.000 0.000 0.283 469 N C 0.337 175.844 175.510 -0.005 0.000 1.267 469 N CA -0.910 52.138 53.050 -0.003 0.000 0.975 469 N CB 0.377 38.867 38.487 0.005 0.000 1.167 469 N HN 0.293 nan 8.380 nan 0.000 0.581 470 R N -0.525 119.972 120.500 -0.004 0.000 2.784 470 R HA 0.198 4.538 4.340 -0.000 0.000 0.266 470 R C 0.082 176.369 176.300 -0.022 0.000 1.044 470 R CA -0.179 55.913 56.100 -0.012 0.000 1.151 470 R CB 0.046 30.337 30.300 -0.015 0.000 1.037 470 R HN 0.674 nan 8.270 nan 0.000 0.478 471 G N 1.060 109.845 108.800 -0.025 0.000 2.420 471 G HA2 0.066 4.026 3.960 -0.000 0.000 0.284 471 G HA3 0.066 4.026 3.960 -0.000 0.000 0.284 471 G C 0.132 175.006 174.900 -0.042 0.000 1.177 471 G CA -0.499 44.584 45.100 -0.028 0.000 0.841 471 G HN 0.838 nan 8.290 nan 0.000 0.527 472 E N 1.286 121.461 120.200 -0.042 0.000 2.110 472 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 472 E C 2.007 178.575 176.600 -0.052 0.000 0.988 472 E CA 0.978 57.346 56.400 -0.054 0.000 0.804 472 E CB 0.075 29.749 29.700 -0.043 0.000 0.745 472 E HN 0.481 nan 8.360 nan 0.000 0.458 473 N N 0.593 119.270 118.700 -0.039 0.000 2.043 473 N HA -0.163 4.576 4.740 -0.000 0.000 0.193 473 N C 1.836 177.324 175.510 -0.038 0.000 1.037 473 N CA 1.302 54.332 53.050 -0.034 0.000 0.851 473 N CB -0.599 37.873 38.487 -0.025 0.000 1.027 473 N HN -0.032 nan 8.380 nan 0.000 0.422 474 S N -0.184 115.495 115.700 -0.036 0.000 2.377 474 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 474 S C 2.292 176.861 174.600 -0.052 0.000 1.042 474 S CA 1.758 59.936 58.200 -0.037 0.000 1.086 474 S CB -0.900 62.282 63.200 -0.031 0.000 0.995 474 S HN 0.526 nan 8.310 nan 0.000 0.428 475 c N 1.795 120.349 118.600 -0.077 0.000 2.393 475 c HA -0.056 4.514 4.570 -0.000 0.000 0.276 475 c C 3.148 177.178 174.090 -0.101 0.000 1.215 475 c CA 1.754 58.011 56.329 -0.119 0.000 1.743 475 c CB -1.826 40.566 42.510 -0.197 0.000 2.044 475 c HN 0.854 nan 8.230 nan 0.000 0.464 476 K N 0.819 121.169 120.400 -0.084 0.000 2.001 476 K HA -0.128 4.192 4.320 -0.000 0.000 0.214 476 K C 2.248 178.822 176.600 -0.043 0.000 1.050 476 K CA 2.452 58.702 56.287 -0.062 0.000 0.934 476 K CB -1.512 30.958 32.500 -0.049 0.000 0.718 476 K HN 0.653 nan 8.250 nan 0.000 0.443 477 A N 1.153 123.951 122.820 -0.036 0.000 1.927 477 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 477 A C 2.511 180.083 177.584 -0.021 0.000 1.185 477 A CA 3.119 55.141 52.037 -0.025 0.000 0.639 477 A CB -1.303 17.684 19.000 -0.022 0.000 0.820 477 A HN 0.978 nan 8.150 nan 0.000 0.451 478 T N -3.980 110.559 114.554 -0.024 0.000 3.169 478 T HA 0.403 4.753 4.350 -0.000 0.000 0.250 478 T C 1.236 175.931 174.700 -0.009 0.000 1.111 478 T CA 0.994 63.086 62.100 -0.014 0.000 1.010 478 T CB -0.349 68.513 68.868 -0.011 0.000 0.984 478 T HN 1.852 nan 8.240 nan 0.000 0.537 479 G N 1.625 110.415 108.800 -0.017 0.000 2.179 479 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.257 479 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.257 479 G C 0.014 174.919 174.900 0.007 0.000 1.010 479 G CA 0.171 45.266 45.100 -0.008 0.000 0.736 479 G HN 0.650 nan 8.290 nan 0.000 0.513 480 Q N 0.122 119.904 119.800 -0.030 0.000 3.135 480 Q HA 0.460 4.800 4.340 -0.000 0.000 0.344 480 Q C 0.851 176.736 176.000 -0.192 0.000 1.321 480 Q CA -0.017 55.764 55.803 -0.037 0.000 1.050 480 Q CB 0.787 29.467 28.738 -0.098 0.000 1.498 480 Q HN 0.735 nan 8.270 nan 0.000 0.503 481 V N -3.375 116.535 119.914 -0.008 0.000 3.369 481 V HA 0.520 4.640 4.120 -0.000 0.000 0.301 481 V C 0.479 176.715 176.094 0.237 0.000 1.184 481 V CA -1.148 61.161 62.300 0.014 0.000 1.013 481 V CB 0.934 32.750 31.823 -0.011 0.000 1.230 481 V HN 0.341 nan 8.190 nan 0.000 0.464 482 c N 0.337 119.051 118.600 0.191 0.000 2.656 482 c HA 0.372 4.942 4.570 -0.000 0.000 0.391 482 c C 0.805 174.983 174.090 0.147 0.000 1.300 482 c CA 0.070 56.515 56.329 0.194 0.000 2.302 482 c CB -1.100 41.481 42.510 0.119 0.000 2.655 482 c HN 1.030 nan 8.230 nan 0.000 0.656 483 H N 0.389 119.495 119.070 0.061 0.000 3.025 483 H HA 0.196 4.752 4.556 -0.000 0.000 0.365 483 H C 1.077 176.421 175.328 0.026 0.000 1.204 483 H CA 1.116 57.187 56.048 0.038 0.000 1.406 483 H CB 0.612 30.389 29.762 0.025 0.000 1.355 483 H HN 0.740 nan 8.280 nan 0.000 0.610 484 A N 3.783 126.413 122.820 -0.317 0.000 1.969 484 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 484 A C 1.976 179.585 177.584 0.043 0.000 1.169 484 A CA 1.417 53.378 52.037 -0.128 0.000 0.635 484 A CB -0.881 18.003 19.000 -0.194 0.000 0.810 484 A HN 0.673 nan 8.150 nan 0.000 0.445 485 L N -0.862 120.505 121.223 0.241 0.000 2.955 485 L HA 0.509 4.849 4.340 -0.000 0.000 0.238 485 L C 0.425 177.371 176.870 0.126 0.000 1.359 485 L CA 0.121 55.077 54.840 0.192 0.000 1.214 485 L CB -1.531 40.660 42.059 0.220 0.000 1.600 485 L HN 0.493 nan 8.230 nan 0.000 0.442 486 c N -0.909 117.746 118.600 0.091 0.000 2.626 486 c HA 0.705 5.275 4.570 -0.000 0.000 0.310 486 c C 1.009 175.116 174.090 0.028 0.000 1.191 486 c CA -0.583 55.783 56.329 0.061 0.000 1.517 486 c CB 1.719 44.277 42.510 0.080 0.000 2.102 486 c HN 0.711 nan 8.230 nan 0.000 0.479 487 S N 4.211 119.917 115.700 0.011 0.000 2.572 487 S HA 0.143 4.613 4.470 -0.000 0.000 0.279 487 S C -1.668 172.923 174.600 -0.015 0.000 1.341 487 S CA -0.288 57.909 58.200 -0.004 0.000 1.043 487 S CB 0.773 63.965 63.200 -0.013 0.000 0.887 487 S HN 0.690 nan 8.310 nan 0.000 0.516 488 P HA 0.011 nan 4.420 nan 0.000 0.234 488 P C 0.669 177.941 177.300 -0.047 0.000 1.162 488 P CA 0.855 63.939 63.100 -0.027 0.000 0.759 488 P CB -0.179 31.508 31.700 -0.022 0.000 0.813 489 E N 0.436 120.604 120.200 -0.054 0.000 2.320 489 E HA 0.418 4.768 4.350 -0.000 0.000 0.189 489 E C 1.011 177.532 176.600 -0.131 0.000 1.100 489 E CA 0.223 56.572 56.400 -0.084 0.000 1.009 489 E CB -1.297 28.363 29.700 -0.067 0.000 1.145 489 E HN 0.331 nan 8.360 nan 0.000 0.454 490 G N -1.011 107.713 108.800 -0.125 0.000 2.855 490 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.352 490 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.352 490 G C 0.434 175.215 174.900 -0.198 0.000 1.415 490 G CA 0.018 45.009 45.100 -0.182 0.000 0.871 490 G HN 1.874 nan 8.290 nan 0.000 0.543 491 c N -3.321 115.125 118.600 -0.255 0.000 3.239 491 c HA 0.787 5.357 4.570 -0.000 0.000 0.317 491 c C 0.559 174.431 174.090 -0.363 0.000 1.310 491 c CA -0.711 55.487 56.329 -0.218 0.000 1.371 491 c CB 0.795 43.278 42.510 -0.045 0.000 1.714 491 c HN 1.113 nan 8.230 nan 0.000 0.473 492 W N 1.621 122.855 121.300 -0.110 0.000 3.197 492 W HA 0.514 5.174 4.660 -0.000 0.000 0.274 492 W C 1.199 177.570 176.519 -0.247 0.000 1.297 492 W CA 0.878 58.151 57.345 -0.121 0.000 1.662 492 W CB 0.360 29.761 29.460 -0.097 0.000 1.106 492 W HN 1.258 nan 8.180 nan 0.000 0.663 493 G N -0.826 107.823 108.800 -0.251 0.000 2.554 493 G HA2 0.269 4.229 3.960 -0.000 0.000 0.306 493 G HA3 0.269 4.229 3.960 -0.000 0.000 0.306 493 G C -2.523 171.973 174.900 -0.675 0.000 1.320 493 G CA -0.599 44.113 45.100 -0.647 0.000 0.800 493 G HN -0.397 nan 8.290 nan 0.000 0.481 494 P HA 0.217 nan 4.420 nan 0.000 0.251 494 P C -0.068 177.256 177.300 0.041 0.000 1.223 494 P CA 0.410 63.467 63.100 -0.071 0.000 0.796 494 P CB 0.590 32.343 31.700 0.088 0.000 1.068 495 E N 0.872 121.053 120.200 -0.031 0.000 2.283 495 E HA 0.178 4.528 4.350 -0.000 0.000 0.267 495 E C -1.552 174.989 176.600 -0.098 0.000 1.045 495 E CA -2.554 53.814 56.400 -0.054 0.000 0.884 495 E CB 0.261 29.927 29.700 -0.056 0.000 1.106 495 E HN 0.040 nan 8.360 nan 0.000 0.408 496 P HA -0.178 nan 4.420 nan 0.000 0.218 496 P C 1.183 178.428 177.300 -0.090 0.000 1.148 496 P CA 1.320 64.291 63.100 -0.215 0.000 0.822 496 P CB 0.353 31.844 31.700 -0.348 0.000 0.784 497 R N 0.731 121.184 120.500 -0.077 0.000 2.152 497 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 497 R C 1.602 177.900 176.300 -0.003 0.000 1.117 497 R CA 1.677 57.756 56.100 -0.034 0.000 0.981 497 R CB -1.193 29.090 30.300 -0.029 0.000 0.870 497 R HN 0.034 nan 8.270 nan 0.000 0.451 498 D N -0.362 120.038 120.400 -0.000 0.000 2.323 498 D HA 0.008 4.648 4.640 -0.000 0.000 0.209 498 D C 0.138 176.494 176.300 0.094 0.000 0.973 498 D CA 0.337 54.366 54.000 0.048 0.000 0.874 498 D CB -0.222 40.576 40.800 -0.005 0.000 0.930 498 D HN 0.186 nan 8.370 nan 0.000 0.521 499 c N 0.773 119.401 118.600 0.046 0.000 2.702 499 c HA 0.008 4.578 4.570 -0.000 0.000 0.411 499 c C 2.472 176.607 174.090 0.074 0.000 1.286 499 c CA -0.669 55.685 56.329 0.042 0.000 1.979 499 c CB 0.996 43.521 42.510 0.025 0.000 2.728 499 c HN 0.080 nan 8.230 nan 0.000 0.652 500 V N 2.376 122.314 119.914 0.041 0.000 2.323 500 V HA -0.012 4.108 4.120 -0.000 0.000 0.244 500 V C 1.044 177.156 176.094 0.030 0.000 1.041 500 V CA 2.117 64.451 62.300 0.057 0.000 1.025 500 V CB -0.424 31.392 31.823 -0.011 0.000 0.656 500 V HN 1.024 nan 8.190 nan 0.000 0.451 501 S N -3.142 112.563 115.700 0.008 0.000 2.607 501 S HA 0.450 4.920 4.470 -0.000 0.000 0.273 501 S C -0.660 173.943 174.600 0.006 0.000 1.148 501 S CA -0.876 57.327 58.200 0.006 0.000 0.833 501 S CB 1.235 64.434 63.200 -0.001 0.000 1.130 501 S HN 0.174 nan 8.310 nan 0.000 0.470 502 C N 0.000 119.304 119.300 0.007 0.000 2.653 502 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 502 C CA 0.000 59.024 59.018 0.011 0.000 1.963 502 C CB 0.000 27.745 27.740 0.009 0.000 2.134 502 C HN 0.000 nan 8.230 nan 0.000 0.568