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 3k10_1_A DATA FIRST_RESID 313 DATA SEQUENCE TSAKSNLMLI LLGLQMKEIS NSDLYKLKEV RSVVTSLASF LFQQQNVGVM DATA SEQUENCE KSFDSLEKEA FRDLVNRLVS QGLIGLKDKT SETFDLLPLK NLFEYAEKRI DATA SEQUENCE SVLMKLQCYT GTVQLSHVQE KLHLPYITTN GIVDVFKECL KRTKKQYPEV DATA SEQUENCE LKNWWIDLDX XXXXXXXXSG ILLHLEYAA 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 313 T HA 0.000 nan 4.350 nan 0.000 0.228 313 T C 0.000 174.712 174.700 0.021 0.000 1.109 313 T CA 0.000 62.118 62.100 0.030 0.000 1.349 313 T CB 0.000 68.884 68.868 0.026 0.000 0.612 314 S N 1.709 117.421 115.700 0.020 0.000 2.558 314 S HA 0.842 5.312 4.470 0.000 0.000 0.277 314 S C 0.509 175.116 174.600 0.010 0.000 1.143 314 S CA 0.736 58.942 58.200 0.011 0.000 0.865 314 S CB 0.952 64.150 63.200 -0.003 0.000 1.102 314 S HN 2.465 nan 8.310 nan 0.000 0.454 315 A N 3.044 125.870 122.820 0.010 0.000 5.471 315 A HA -0.274 4.046 4.320 0.000 0.000 0.292 315 A C 1.040 178.637 177.584 0.023 0.000 2.024 315 A CA 2.049 54.095 52.037 0.014 0.000 0.716 315 A CB -2.091 16.906 19.000 -0.004 0.000 1.221 315 A HN 1.936 nan 8.150 nan 0.000 0.364 316 K N 0.762 121.172 120.400 0.016 0.000 2.442 316 K HA 0.171 4.491 4.320 0.000 0.000 0.198 316 K C 1.803 178.417 176.600 0.023 0.000 1.042 316 K CA 2.237 58.532 56.287 0.013 0.000 0.958 316 K CB -0.404 32.095 32.500 -0.002 0.000 0.766 316 K HN 0.828 nan 8.250 nan 0.000 0.474 317 S N 0.704 116.423 115.700 0.031 0.000 2.371 317 S HA -0.098 4.372 4.470 0.000 0.000 0.224 317 S C 1.928 176.555 174.600 0.044 0.000 1.029 317 S CA 1.056 59.284 58.200 0.047 0.000 0.978 317 S CB -0.450 62.780 63.200 0.050 0.000 0.833 317 S HN 0.604 nan 8.310 nan 0.000 0.466 318 N N 0.192 118.913 118.700 0.034 0.000 2.120 318 N HA -0.119 4.621 4.740 0.000 0.000 0.188 318 N C 1.834 177.359 175.510 0.025 0.000 1.024 318 N CA 1.357 54.424 53.050 0.028 0.000 0.852 318 N CB -0.172 38.331 38.487 0.026 0.000 1.003 318 N HN 0.336 nan 8.380 nan 0.000 0.424 319 L N 1.331 122.573 121.223 0.030 0.000 2.093 319 L HA -0.036 4.304 4.340 0.000 0.000 0.208 319 L C 2.318 179.197 176.870 0.016 0.000 1.085 319 L CA 1.239 56.097 54.840 0.031 0.000 0.755 319 L CB -0.638 41.443 42.059 0.036 0.000 0.904 319 L HN 0.221 nan 8.230 nan 0.000 0.435 320 M N -1.147 118.465 119.600 0.021 0.000 2.082 320 M HA -0.264 4.216 4.480 0.000 0.000 0.258 320 M C 2.017 178.323 176.300 0.011 0.000 1.069 320 M CA 2.102 57.423 55.300 0.034 0.000 1.102 320 M CB -0.189 32.460 32.600 0.080 0.000 1.336 320 M HN 0.348 nan 8.290 nan 0.000 0.404 321 L N -0.075 121.149 121.223 0.003 0.000 2.056 321 L HA -0.207 4.133 4.340 0.000 0.000 0.207 321 L C 2.512 179.341 176.870 -0.068 0.000 1.078 321 L CA 0.696 55.501 54.840 -0.058 0.000 0.749 321 L CB -0.960 41.082 42.059 -0.029 0.000 0.901 321 L HN 0.379 nan 8.230 nan 0.000 0.433 322 I N 0.408 120.962 120.570 -0.027 0.000 2.118 322 I HA -0.326 3.844 4.170 0.000 0.000 0.241 322 I C 2.581 178.683 176.117 -0.025 0.000 1.070 322 I CA 1.869 63.158 61.300 -0.018 0.000 1.327 322 I CB -0.961 37.045 38.000 0.011 0.000 1.034 322 I HN 0.268 nan 8.210 nan 0.000 0.405 323 L N -0.130 121.082 121.223 -0.018 0.000 1.961 323 L HA -0.230 4.110 4.340 0.000 0.000 0.210 323 L C 2.643 179.479 176.870 -0.057 0.000 1.072 323 L CA 0.877 55.708 54.840 -0.016 0.000 0.749 323 L CB -0.911 41.141 42.059 -0.010 0.000 0.889 323 L HN 0.259 nan 8.230 nan 0.000 0.432 324 L N 0.716 121.874 121.223 -0.107 0.000 2.085 324 L HA -0.196 4.144 4.340 0.000 0.000 0.218 324 L C 1.286 178.037 176.870 -0.198 0.000 1.080 324 L CA 2.245 56.952 54.840 -0.222 0.000 0.776 324 L CB -1.246 40.521 42.059 -0.486 0.000 0.891 324 L HN 0.369 nan 8.230 nan 0.000 0.437 325 G N -0.512 108.195 108.800 -0.155 0.000 3.727 325 G HA2 0.395 4.355 3.960 0.000 0.000 0.301 325 G HA3 0.395 4.355 3.960 0.000 0.000 0.301 325 G C 0.360 175.221 174.900 -0.065 0.000 1.128 325 G CA -0.313 44.717 45.100 -0.116 0.000 1.545 325 G HN 0.323 nan 8.290 nan 0.000 0.555 326 L N -0.321 120.873 121.223 -0.049 0.000 2.803 326 L HA 0.274 4.614 4.340 0.000 0.000 0.246 326 L C 1.726 178.588 176.870 -0.014 0.000 1.100 326 L CA 0.660 55.488 54.840 -0.021 0.000 0.919 326 L CB 0.167 42.225 42.059 -0.001 0.000 1.285 326 L HN 0.346 nan 8.230 nan 0.000 0.522 327 Q N -1.830 117.959 119.800 -0.019 0.000 2.559 327 Q HA -0.226 4.114 4.340 0.000 0.000 0.151 327 Q C 0.338 176.338 176.000 -0.001 0.000 0.725 327 Q CA 1.849 57.645 55.803 -0.012 0.000 1.230 327 Q CB -1.881 26.850 28.738 -0.011 0.000 1.099 327 Q HN 0.432 nan 8.270 nan 0.000 1.047 328 M N 0.596 120.200 119.600 0.007 0.000 2.250 328 M HA 0.343 4.823 4.480 0.000 0.000 0.344 328 M C 1.635 177.947 176.300 0.020 0.000 1.150 328 M CA 0.979 56.289 55.300 0.016 0.000 1.147 328 M CB 0.515 33.131 32.600 0.027 0.000 1.498 328 M HN 0.147 nan 8.290 nan 0.000 0.461 329 K N 2.334 122.746 120.400 0.021 0.000 2.366 329 K HA 0.033 4.353 4.320 0.000 0.000 0.198 329 K C 0.434 177.056 176.600 0.036 0.000 1.044 329 K CA 1.563 57.864 56.287 0.024 0.000 0.973 329 K CB -0.525 31.986 32.500 0.018 0.000 0.767 329 K HN 0.886 nan 8.250 nan 0.000 0.475 330 E N -2.532 117.692 120.200 0.042 0.000 2.439 330 E HA 0.695 5.045 4.350 0.000 0.000 0.279 330 E C -1.315 175.327 176.600 0.069 0.000 1.077 330 E CA -0.920 55.517 56.400 0.061 0.000 0.849 330 E CB 1.060 30.784 29.700 0.040 0.000 1.408 330 E HN 0.104 nan 8.360 nan 0.000 0.457 331 I N 0.951 121.580 120.570 0.097 0.000 2.842 331 I HA 0.284 4.454 4.170 0.000 0.000 0.297 331 I C -1.445 174.726 176.117 0.090 0.000 1.380 331 I CA -0.501 60.861 61.300 0.103 0.000 1.018 331 I CB 2.298 40.385 38.000 0.145 0.000 1.311 331 I HN 0.808 nan 8.210 nan 0.000 0.439 332 S N 4.016 119.747 115.700 0.052 0.000 2.565 332 S HA 0.218 4.688 4.470 0.000 0.000 0.274 332 S C 0.702 175.357 174.600 0.092 0.000 1.309 332 S CA -0.304 57.889 58.200 -0.011 0.000 1.043 332 S CB 1.421 64.613 63.200 -0.013 0.000 0.939 332 S HN 0.800 nan 8.310 nan 0.000 0.504 333 N N 2.715 121.429 118.700 0.023 0.000 2.091 333 N HA -0.221 4.519 4.740 0.000 0.000 0.193 333 N C 1.853 177.555 175.510 0.319 0.000 1.021 333 N CA 2.103 55.337 53.050 0.307 0.000 0.862 333 N CB -0.548 38.037 38.487 0.163 0.000 1.018 333 N HN 0.724 nan 8.380 nan 0.000 0.429 334 S N -0.241 115.548 115.700 0.148 0.000 2.351 334 S HA -0.170 4.300 4.470 0.000 0.000 0.220 334 S C 1.458 176.140 174.600 0.136 0.000 1.035 334 S CA 1.746 60.013 58.200 0.111 0.000 1.031 334 S CB -0.686 62.544 63.200 0.051 0.000 0.928 334 S HN 0.376 nan 8.310 nan 0.000 0.433 335 D N 0.988 121.458 120.400 0.116 0.000 2.084 335 D HA -0.073 4.567 4.640 0.000 0.000 0.194 335 D C 1.972 178.348 176.300 0.127 0.000 0.990 335 D CA 1.142 55.202 54.000 0.100 0.000 0.826 335 D CB -0.772 40.074 40.800 0.077 0.000 0.971 335 D HN 0.376 nan 8.370 nan 0.000 0.453 336 L N -0.086 121.257 121.223 0.200 0.000 2.089 336 L HA -0.250 4.090 4.340 0.000 0.000 0.213 336 L C 2.183 179.152 176.870 0.165 0.000 1.079 336 L CA 1.635 56.621 54.840 0.244 0.000 0.758 336 L CB -0.650 41.667 42.059 0.431 0.000 0.891 336 L HN 0.139 nan 8.230 nan 0.000 0.433 337 Y N 0.189 120.433 120.300 -0.093 0.000 2.242 337 Y HA -0.204 4.346 4.550 0.000 0.000 0.291 337 Y C 2.495 178.248 175.900 -0.244 0.000 1.137 337 Y CA 2.233 60.053 58.100 -0.466 0.000 1.181 337 Y CB -0.159 37.951 38.460 -0.584 0.000 0.989 337 Y HN 0.183 nan 8.280 nan 0.000 0.527 338 K N 1.013 121.389 120.400 -0.041 0.000 2.515 338 K HA 0.076 4.396 4.320 0.000 0.000 0.196 338 K C 0.473 177.012 176.600 -0.102 0.000 1.038 338 K CA 0.951 57.190 56.287 -0.081 0.000 0.967 338 K CB -1.410 31.091 32.500 0.002 0.000 0.780 338 K HN 0.405 nan 8.250 nan 0.000 0.483 339 L N 0.924 122.093 121.223 -0.090 0.000 2.410 339 L HA 0.193 4.533 4.340 0.000 0.000 0.273 339 L C 2.314 179.124 176.870 -0.100 0.000 1.152 339 L CA -0.072 54.729 54.840 -0.064 0.000 0.855 339 L CB 0.919 42.965 42.059 -0.021 0.000 1.129 339 L HN 0.448 nan 8.230 nan 0.000 0.463 340 K N 3.444 123.800 120.400 -0.073 0.000 2.009 340 K HA -0.179 4.141 4.320 0.000 0.000 0.210 340 K C 1.689 178.249 176.600 -0.065 0.000 1.049 340 K CA 1.829 58.071 56.287 -0.074 0.000 0.929 340 K CB -0.782 31.688 32.500 -0.050 0.000 0.714 340 K HN 0.848 nan 8.250 nan 0.000 0.440 341 E N 1.008 121.183 120.200 -0.042 0.000 2.209 341 E HA -0.113 4.237 4.350 0.000 0.000 0.196 341 E C 1.926 178.513 176.600 -0.023 0.000 0.993 341 E CA 1.615 57.999 56.400 -0.026 0.000 0.819 341 E CB -0.852 28.839 29.700 -0.015 0.000 0.745 341 E HN 0.353 nan 8.360 nan 0.000 0.477 342 V N 1.083 120.976 119.914 -0.036 0.000 2.719 342 V HA -0.133 3.987 4.120 0.000 0.000 0.252 342 V C 2.992 179.041 176.094 -0.076 0.000 1.065 342 V CA 2.006 64.296 62.300 -0.018 0.000 1.086 342 V CB -1.030 30.793 31.823 -0.000 0.000 0.700 342 V HN 0.444 nan 8.190 nan 0.000 0.467 343 R N 0.473 120.882 120.500 -0.153 0.000 2.092 343 R HA -0.152 4.188 4.340 0.000 0.000 0.231 343 R C 2.353 178.610 176.300 -0.071 0.000 1.119 343 R CA 1.860 57.846 56.100 -0.190 0.000 0.970 343 R CB -1.583 28.585 30.300 -0.220 0.000 0.864 343 R HN 0.604 nan 8.270 nan 0.000 0.440 344 S N 0.658 116.334 115.700 -0.041 0.000 2.383 344 S HA -0.133 4.337 4.470 0.000 0.000 0.229 344 S C 2.197 176.809 174.600 0.020 0.000 1.030 344 S CA 1.480 59.677 58.200 -0.005 0.000 1.002 344 S CB -0.180 63.016 63.200 -0.006 0.000 0.829 344 S HN 0.366 nan 8.310 nan 0.000 0.467 345 V N 1.904 121.832 119.914 0.024 0.000 2.379 345 V HA -0.098 4.022 4.120 0.000 0.000 0.245 345 V C 2.541 178.680 176.094 0.075 0.000 1.044 345 V CA 1.479 63.809 62.300 0.050 0.000 1.036 345 V CB -0.878 30.981 31.823 0.060 0.000 0.664 345 V HN 0.574 nan 8.190 nan 0.000 0.453 346 V N -1.769 118.193 119.914 0.081 0.000 2.379 346 V HA -0.172 3.948 4.120 0.000 0.000 0.245 346 V C 2.210 178.356 176.094 0.086 0.000 1.044 346 V CA 2.482 64.851 62.300 0.116 0.000 1.036 346 V CB -1.313 30.603 31.823 0.154 0.000 0.664 346 V HN 0.497 nan 8.190 nan 0.000 0.453 347 T N 0.348 114.946 114.554 0.074 0.000 2.849 347 T HA -0.181 4.169 4.350 0.000 0.000 0.270 347 T C 2.068 176.855 174.700 0.145 0.000 1.066 347 T CA 2.064 64.243 62.100 0.131 0.000 1.130 347 T CB -0.407 68.542 68.868 0.134 0.000 0.864 347 T HN 0.658 nan 8.240 nan 0.000 0.481 348 S N 0.503 116.267 115.700 0.107 0.000 2.345 348 S HA 0.099 4.569 4.470 0.000 0.000 0.220 348 S C 1.902 176.580 174.600 0.130 0.000 1.031 348 S CA 0.571 58.837 58.200 0.109 0.000 0.996 348 S CB -0.445 62.799 63.200 0.073 0.000 0.882 348 S HN 0.440 nan 8.310 nan 0.000 0.445 349 L N 0.998 122.291 121.223 0.117 0.000 2.275 349 L HA -0.034 4.306 4.340 0.000 0.000 0.215 349 L C 2.508 179.470 176.870 0.153 0.000 1.119 349 L CA 1.136 56.067 54.840 0.151 0.000 0.790 349 L CB -0.704 41.432 42.059 0.128 0.000 0.919 349 L HN 0.467 nan 8.230 nan 0.000 0.443 350 A N -0.099 122.760 122.820 0.066 0.000 1.877 350 A HA -0.243 4.077 4.320 0.000 0.000 0.216 350 A C 2.472 180.026 177.584 -0.050 0.000 1.186 350 A CA 1.943 53.908 52.037 -0.120 0.000 0.620 350 A CB -0.764 18.048 19.000 -0.314 0.000 0.822 350 A HN 0.611 nan 8.150 nan 0.000 0.443 351 S N -1.273 114.536 115.700 0.181 0.000 2.399 351 S HA -0.173 4.297 4.470 0.000 0.000 0.231 351 S C 1.791 176.587 174.600 0.326 0.000 1.022 351 S CA 1.481 59.875 58.200 0.323 0.000 0.983 351 S CB -0.648 62.729 63.200 0.294 0.000 0.803 351 S HN 0.532 nan 8.310 nan 0.000 0.480 352 F N 2.379 122.404 119.950 0.124 0.000 2.163 352 F HA 0.238 4.765 4.527 0.000 0.000 0.297 352 F C 1.853 177.707 175.800 0.090 0.000 1.094 352 F CA 0.733 58.794 58.000 0.102 0.000 1.290 352 F CB -0.451 38.587 39.000 0.065 0.000 1.017 352 F HN 0.149 nan 8.300 nan 0.000 0.483 353 L N -1.020 120.188 121.223 -0.026 0.000 2.131 353 L HA -0.200 4.140 4.340 0.000 0.000 0.210 353 L C 2.425 179.223 176.870 -0.121 0.000 1.092 353 L CA 1.311 56.056 54.840 -0.157 0.000 0.759 353 L CB -0.894 41.132 42.059 -0.055 0.000 0.903 353 L HN 0.231 nan 8.230 nan 0.000 0.435 354 F N 1.235 121.119 119.950 -0.110 0.000 2.146 354 F HA -0.277 4.250 4.527 0.000 0.000 0.298 354 F C 2.761 178.531 175.800 -0.049 0.000 1.096 354 F CA 1.927 59.911 58.000 -0.027 0.000 1.275 354 F CB -0.228 38.853 39.000 0.136 0.000 1.008 354 F HN 0.105 nan 8.300 nan 0.000 0.480 355 Q N -0.394 119.429 119.800 0.038 0.000 2.224 355 Q HA -0.195 4.145 4.340 0.000 0.000 0.203 355 Q C 1.627 177.471 176.000 -0.261 0.000 0.970 355 Q CA 1.325 57.085 55.803 -0.071 0.000 0.865 355 Q CB -0.279 28.500 28.738 0.068 0.000 0.922 355 Q HN 0.413 nan 8.270 nan 0.000 0.445 356 Q N 0.524 120.090 119.800 -0.390 0.000 2.425 356 Q HA 0.079 4.419 4.340 0.000 0.000 0.204 356 Q C -0.057 175.779 176.000 -0.272 0.000 0.933 356 Q CA 0.359 55.923 55.803 -0.397 0.000 0.939 356 Q CB 0.324 28.688 28.738 -0.623 0.000 1.044 356 Q HN 0.577 nan 8.270 nan 0.000 0.513 357 Q N 1.393 121.025 119.800 -0.280 0.000 2.361 357 Q HA 0.008 4.348 4.340 0.000 0.000 0.276 357 Q C -0.367 175.525 176.000 -0.180 0.000 1.022 357 Q CA 0.021 55.691 55.803 -0.221 0.000 0.898 357 Q CB 0.251 28.832 28.738 -0.262 0.000 1.246 357 Q HN 0.146 nan 8.270 nan 0.000 0.410 358 N N 0.154 118.778 118.700 -0.126 0.000 2.482 358 N HA 0.092 4.832 4.740 0.000 0.000 0.260 358 N C -0.526 174.928 175.510 -0.093 0.000 1.236 358 N CA -0.352 52.641 53.050 -0.095 0.000 0.938 358 N CB 0.527 38.973 38.487 -0.067 0.000 1.128 358 N HN 0.373 nan 8.380 nan 0.000 0.448 359 V N 1.367 121.237 119.914 -0.074 0.000 2.953 359 V HA 0.165 4.285 4.120 0.000 0.000 0.304 359 V C 1.493 177.556 176.094 -0.053 0.000 1.138 359 V CA 1.796 64.059 62.300 -0.062 0.000 1.266 359 V CB -0.149 31.649 31.823 -0.043 0.000 0.923 359 V HN 0.960 nan 8.190 nan 0.000 0.505 360 G N 3.889 112.661 108.800 -0.047 0.000 2.377 360 G HA2 -0.241 3.719 3.960 0.000 0.000 0.250 360 G HA3 -0.241 3.719 3.960 0.000 0.000 0.250 360 G C 0.264 175.141 174.900 -0.038 0.000 1.039 360 G CA 0.269 45.349 45.100 -0.034 0.000 0.625 360 G HN 1.389 nan 8.290 nan 0.000 0.526 361 V N 2.456 122.337 119.914 -0.055 0.000 2.555 361 V HA 0.593 4.713 4.120 0.000 0.000 0.286 361 V C 0.677 176.734 176.094 -0.063 0.000 1.044 361 V CA 1.191 63.459 62.300 -0.054 0.000 1.026 361 V CB 1.078 32.862 31.823 -0.065 0.000 0.981 361 V HN 0.630 nan 8.190 nan 0.000 0.480 362 M N 4.522 124.106 119.600 -0.027 0.000 2.134 362 M HA 0.577 5.057 4.480 0.000 0.000 0.249 362 M C -0.950 175.371 176.300 0.035 0.000 0.955 362 M CA -0.574 54.727 55.300 0.002 0.000 1.037 362 M CB 1.152 33.767 32.600 0.026 0.000 2.110 362 M HN 0.258 nan 8.290 nan 0.000 0.449 363 K N 1.591 122.017 120.400 0.043 0.000 2.095 363 K HA 0.610 4.930 4.320 0.000 0.000 0.252 363 K C 0.270 176.938 176.600 0.114 0.000 0.977 363 K CA -0.573 55.748 56.287 0.057 0.000 0.900 363 K CB 1.929 34.448 32.500 0.032 0.000 1.060 363 K HN 0.848 nan 8.250 nan 0.000 0.449 364 S N 0.488 116.253 115.700 0.109 0.000 2.584 364 S HA 0.034 4.504 4.470 0.000 0.000 0.270 364 S C 0.991 175.710 174.600 0.199 0.000 1.346 364 S CA -0.474 57.819 58.200 0.155 0.000 1.018 364 S CB 0.268 63.540 63.200 0.119 0.000 0.899 364 S HN 0.591 nan 8.310 nan 0.000 0.542 365 F N 1.328 121.333 119.950 0.093 0.000 2.134 365 F HA -0.088 4.439 4.527 0.000 0.000 0.299 365 F C 2.111 177.964 175.800 0.088 0.000 1.097 365 F CA 2.106 60.161 58.000 0.091 0.000 1.264 365 F CB -0.507 38.515 39.000 0.036 0.000 1.001 365 F HN 0.825 nan 8.300 nan 0.000 0.479 366 D N -1.086 119.447 120.400 0.222 0.000 2.144 366 D HA -0.198 4.442 4.640 0.000 0.000 0.199 366 D C 2.388 178.737 176.300 0.081 0.000 0.984 366 D CA 1.457 55.546 54.000 0.150 0.000 0.834 366 D CB -0.295 40.591 40.800 0.143 0.000 0.955 366 D HN 0.211 nan 8.370 nan 0.000 0.465 367 S N -1.159 114.580 115.700 0.066 0.000 2.382 367 S HA -0.084 4.386 4.470 0.000 0.000 0.228 367 S C 1.974 176.578 174.600 0.008 0.000 1.027 367 S CA 0.865 59.088 58.200 0.038 0.000 0.991 367 S CB -0.267 62.958 63.200 0.042 0.000 0.823 367 S HN 0.334 nan 8.310 nan 0.000 0.469 368 L N 0.680 121.875 121.223 -0.047 0.000 2.179 368 L HA 0.070 4.410 4.340 0.000 0.000 0.208 368 L C 2.643 179.449 176.870 -0.106 0.000 1.096 368 L CA 0.857 55.628 54.840 -0.114 0.000 0.779 368 L CB -0.426 41.486 42.059 -0.245 0.000 0.922 368 L HN 0.316 nan 8.230 nan 0.000 0.443 369 E N 0.686 120.829 120.200 -0.095 0.000 2.028 369 E HA -0.210 4.140 4.350 0.000 0.000 0.191 369 E C 2.116 178.833 176.600 0.195 0.000 0.988 369 E CA 1.114 57.533 56.400 0.033 0.000 0.799 369 E CB -0.007 29.755 29.700 0.103 0.000 0.755 369 E HN 0.430 nan 8.360 nan 0.000 0.447 370 K N 0.897 121.400 120.400 0.171 0.000 2.057 370 K HA -0.203 4.117 4.320 0.000 0.000 0.207 370 K C 2.235 178.933 176.600 0.163 0.000 1.049 370 K CA 1.388 57.762 56.287 0.145 0.000 0.931 370 K CB -0.086 32.423 32.500 0.015 0.000 0.714 370 K HN 0.140 nan 8.250 nan 0.000 0.440 371 E N 0.826 121.081 120.200 0.092 0.000 2.072 371 E HA -0.173 4.177 4.350 0.000 0.000 0.191 371 E C 1.949 178.598 176.600 0.083 0.000 0.985 371 E CA 0.978 57.416 56.400 0.064 0.000 0.801 371 E CB -0.032 29.683 29.700 0.025 0.000 0.750 371 E HN 0.303 nan 8.360 nan 0.000 0.452 372 A N 0.697 123.580 122.820 0.105 0.000 1.902 372 A HA -0.163 4.157 4.320 0.000 0.000 0.217 372 A C 1.997 179.685 177.584 0.173 0.000 1.181 372 A CA 1.263 53.371 52.037 0.119 0.000 0.623 372 A CB -0.892 18.173 19.000 0.110 0.000 0.818 372 A HN 0.528 nan 8.150 nan 0.000 0.443 373 F N 0.739 120.744 119.950 0.092 0.000 2.134 373 F HA -0.139 4.388 4.527 0.000 0.000 0.299 373 F C 2.208 178.052 175.800 0.074 0.000 1.097 373 F CA 1.998 60.073 58.000 0.125 0.000 1.264 373 F CB -0.254 38.897 39.000 0.251 0.000 1.001 373 F HN 0.196 nan 8.300 nan 0.000 0.479 374 R N 0.860 121.309 120.500 -0.086 0.000 2.092 374 R HA -0.128 4.212 4.340 0.000 0.000 0.231 374 R C 1.994 178.201 176.300 -0.155 0.000 1.119 374 R CA 1.843 57.823 56.100 -0.200 0.000 0.970 374 R CB -1.184 29.085 30.300 -0.052 0.000 0.864 374 R HN 0.395 nan 8.270 nan 0.000 0.440 375 D N -0.339 120.023 120.400 -0.063 0.000 2.097 375 D HA -0.128 4.512 4.640 0.000 0.000 0.195 375 D C 1.851 178.113 176.300 -0.064 0.000 0.989 375 D CA 1.281 55.258 54.000 -0.037 0.000 0.827 375 D CB -0.066 40.743 40.800 0.016 0.000 0.966 375 D HN 0.288 nan 8.370 nan 0.000 0.456 376 L N -0.259 120.925 121.223 -0.065 0.000 2.083 376 L HA -0.133 4.207 4.340 0.000 0.000 0.209 376 L C 2.541 179.311 176.870 -0.167 0.000 1.083 376 L CA 0.628 55.427 54.840 -0.069 0.000 0.752 376 L CB -0.282 41.779 42.059 0.002 0.000 0.899 376 L HN 0.067 nan 8.230 nan 0.000 0.433 377 V N -0.151 119.572 119.914 -0.318 0.000 2.453 377 V HA -0.232 3.888 4.120 0.000 0.000 0.247 377 V C 1.890 177.797 176.094 -0.312 0.000 1.048 377 V CA 1.848 63.887 62.300 -0.434 0.000 1.049 377 V CB -0.629 30.790 31.823 -0.673 0.000 0.672 377 V HN 0.509 nan 8.190 nan 0.000 0.457 378 N N -0.357 118.227 118.700 -0.194 0.000 2.331 378 N HA -0.089 4.651 4.740 0.000 0.000 0.180 378 N C 1.984 177.447 175.510 -0.078 0.000 1.019 378 N CA 0.500 53.486 53.050 -0.106 0.000 0.881 378 N CB -0.081 38.372 38.487 -0.056 0.000 0.972 378 N HN 0.399 nan 8.380 nan 0.000 0.435 379 R N 0.713 121.166 120.500 -0.077 0.000 2.117 379 R HA -0.101 4.239 4.340 0.000 0.000 0.243 379 R C 1.859 178.132 176.300 -0.045 0.000 1.143 379 R CA 1.048 57.121 56.100 -0.045 0.000 0.968 379 R CB -0.266 30.013 30.300 -0.035 0.000 0.863 379 R HN 0.290 nan 8.270 nan 0.000 0.444 380 L N -0.310 120.864 121.223 -0.081 0.000 2.209 380 L HA -0.053 4.287 4.340 0.000 0.000 0.207 380 L C 2.213 179.048 176.870 -0.059 0.000 1.094 380 L CA 0.461 55.258 54.840 -0.072 0.000 0.790 380 L CB -0.198 41.792 42.059 -0.115 0.000 0.932 380 L HN -0.008 nan 8.230 nan 0.000 0.447 381 V N -0.205 119.660 119.914 -0.082 0.000 2.548 381 V HA -0.186 3.934 4.120 0.000 0.000 0.249 381 V C 2.606 178.721 176.094 0.034 0.000 1.055 381 V CA 1.826 64.110 62.300 -0.026 0.000 1.065 381 V CB -0.385 31.424 31.823 -0.022 0.000 0.681 381 V HN 0.586 nan 8.190 nan 0.000 0.462 382 S N -0.532 115.180 115.700 0.020 0.000 2.489 382 S HA -0.106 4.364 4.470 0.000 0.000 0.228 382 S C 1.652 176.276 174.600 0.040 0.000 0.995 382 S CA 0.534 58.758 58.200 0.039 0.000 0.934 382 S CB -0.147 63.064 63.200 0.018 0.000 0.771 382 S HN 0.549 nan 8.310 nan 0.000 0.522 383 Q N 0.440 120.259 119.800 0.031 0.000 2.282 383 Q HA 0.323 4.663 4.340 0.000 0.000 0.206 383 Q C 1.429 177.458 176.000 0.049 0.000 0.878 383 Q CA 0.637 56.458 55.803 0.030 0.000 0.944 383 Q CB 0.215 28.963 28.738 0.018 0.000 1.100 383 Q HN 0.739 nan 8.270 nan 0.000 0.509 384 G N 1.014 109.856 108.800 0.071 0.000 2.159 384 G HA2 -0.289 3.671 3.960 0.000 0.000 0.256 384 G HA3 -0.289 3.671 3.960 0.000 0.000 0.256 384 G C 0.832 175.765 174.900 0.054 0.000 0.977 384 G CA 0.566 45.722 45.100 0.094 0.000 0.652 384 G HN 0.384 nan 8.290 nan 0.000 0.531 385 L N -0.006 121.237 121.223 0.033 0.000 2.156 385 L HA 0.267 4.607 4.340 0.000 0.000 0.208 385 L C 1.697 178.583 176.870 0.025 0.000 1.095 385 L CA 1.493 56.353 54.840 0.034 0.000 0.770 385 L CB -0.277 41.803 42.059 0.034 0.000 0.914 385 L HN 0.648 nan 8.230 nan 0.000 0.439 386 I N -3.568 117.002 120.570 -0.000 0.000 2.828 386 I HA 0.758 4.928 4.170 0.000 0.000 0.302 386 I C -0.229 175.903 176.117 0.027 0.000 1.101 386 I CA -0.842 60.457 61.300 -0.001 0.000 1.031 386 I CB 1.911 39.859 38.000 -0.086 0.000 1.231 386 I HN -0.194 nan 8.210 nan 0.000 0.427 387 G N 3.972 112.815 108.800 0.073 0.000 2.420 387 G HA2 0.563 4.523 3.960 0.000 0.000 0.331 387 G HA3 0.563 4.523 3.960 0.000 0.000 0.331 387 G C -1.256 173.758 174.900 0.190 0.000 1.168 387 G CA -0.729 44.413 45.100 0.071 0.000 0.936 387 G HN 0.608 nan 8.290 nan 0.000 0.479 388 L N 2.000 123.321 121.223 0.163 0.000 2.356 388 L HA 0.343 4.683 4.340 0.000 0.000 0.282 388 L C 1.705 178.583 176.870 0.015 0.000 1.132 388 L CA -0.239 54.701 54.840 0.167 0.000 0.923 388 L CB 0.188 42.327 42.059 0.132 0.000 1.278 388 L HN 0.732 nan 8.230 nan 0.000 0.436 389 K N 2.217 122.614 120.400 -0.005 0.000 2.063 389 K HA -0.132 4.188 4.320 0.000 0.000 0.208 389 K C -0.257 176.307 176.600 -0.059 0.000 1.048 389 K CA 1.594 57.861 56.287 -0.034 0.000 0.928 389 K CB 0.248 32.733 32.500 -0.026 0.000 0.713 389 K HN 0.733 nan 8.250 nan 0.000 0.442 390 D N -0.687 119.656 120.400 -0.094 0.000 2.616 390 D HA 0.100 4.740 4.640 0.000 0.000 0.238 390 D C -0.048 176.185 176.300 -0.112 0.000 1.354 390 D CA -0.391 53.556 54.000 -0.088 0.000 0.970 390 D CB 1.559 42.311 40.800 -0.080 0.000 1.369 390 D HN -0.147 nan 8.370 nan 0.000 0.585 391 K N 1.374 121.728 120.400 -0.078 0.000 2.063 391 K HA -0.103 4.217 4.320 0.000 0.000 0.208 391 K C 1.367 177.923 176.600 -0.072 0.000 1.048 391 K CA 2.159 58.404 56.287 -0.070 0.000 0.928 391 K CB -0.478 32.001 32.500 -0.036 0.000 0.713 391 K HN 0.477 nan 8.250 nan 0.000 0.442 392 T N -0.168 114.351 114.554 -0.059 0.000 2.665 392 T HA -0.169 4.181 4.350 0.000 0.000 0.268 392 T C 1.726 176.388 174.700 -0.063 0.000 1.035 392 T CA 2.014 64.084 62.100 -0.051 0.000 1.151 392 T CB -0.471 68.373 68.868 -0.041 0.000 0.862 392 T HN 0.521 nan 8.240 nan 0.000 0.438 393 S N -0.043 115.607 115.700 -0.084 0.000 2.540 393 S HA 0.150 4.620 4.470 0.000 0.000 0.218 393 S C 0.103 174.616 174.600 -0.145 0.000 0.977 393 S CA -0.179 57.967 58.200 -0.092 0.000 0.918 393 S CB 0.035 63.187 63.200 -0.080 0.000 0.806 393 S HN 0.354 nan 8.310 nan 0.000 0.496 394 E N 1.171 121.251 120.200 -0.200 0.000 2.246 394 E HA -0.123 4.228 4.350 0.000 0.000 0.211 394 E C -1.006 175.247 176.600 -0.578 0.000 1.278 394 E CA 0.800 56.985 56.400 -0.358 0.000 0.694 394 E CB -2.435 27.128 29.700 -0.228 0.000 1.166 394 E HN 0.596 nan 8.360 nan 0.000 0.370 395 T N 0.889 115.143 114.554 -0.499 0.000 2.794 395 T HA 0.602 4.952 4.350 0.000 0.000 0.280 395 T C 0.151 174.565 174.700 -0.477 0.000 0.987 395 T CA -0.420 61.428 62.100 -0.419 0.000 0.993 395 T CB 0.485 69.245 68.868 -0.180 0.000 0.939 395 T HN 0.025 nan 8.240 nan 0.000 0.449 396 F N 1.666 121.622 119.950 0.010 0.000 2.422 396 F HA 0.412 4.939 4.527 0.000 0.000 0.333 396 F C 0.628 176.429 175.800 0.001 0.000 1.095 396 F CA -1.657 56.343 58.000 0.001 0.000 1.038 396 F CB 0.958 39.962 39.000 0.007 0.000 1.156 396 F HN 0.407 nan 8.300 nan 0.000 0.483 397 D N 2.791 123.305 120.400 0.189 0.000 2.396 397 D HA 0.263 4.903 4.640 0.000 0.000 0.225 397 D C 0.531 176.889 176.300 0.097 0.000 1.121 397 D CA -0.026 54.034 54.000 0.100 0.000 0.853 397 D CB 0.619 41.452 40.800 0.055 0.000 1.043 397 D HN 0.510 nan 8.370 nan 0.000 0.500 398 L N 3.486 124.760 121.223 0.085 0.000 2.552 398 L HA 0.021 4.361 4.340 0.000 0.000 0.227 398 L C 1.982 178.880 176.870 0.047 0.000 1.146 398 L CA 0.121 54.998 54.840 0.062 0.000 0.858 398 L CB -0.182 41.909 42.059 0.054 0.000 0.969 398 L HN 0.489 nan 8.230 nan 0.000 0.451 399 L N 0.140 121.390 121.223 0.046 0.000 2.056 399 L HA -0.118 4.222 4.340 0.000 0.000 0.207 399 L C -0.086 176.815 176.870 0.051 0.000 1.078 399 L CA 1.286 56.153 54.840 0.044 0.000 0.749 399 L CB -1.737 40.346 42.059 0.039 0.000 0.901 399 L HN 0.213 nan 8.230 nan 0.000 0.433 400 P HA -0.212 nan 4.420 nan 0.000 0.217 400 P C 1.709 179.047 177.300 0.064 0.000 1.148 400 P CA 1.220 64.349 63.100 0.048 0.000 0.828 400 P CB 0.090 31.814 31.700 0.039 0.000 0.783 401 L N -0.379 120.890 121.223 0.076 0.000 2.131 401 L HA -0.043 4.297 4.340 0.000 0.000 0.206 401 L C 1.889 178.866 176.870 0.178 0.000 1.087 401 L CA 1.916 56.831 54.840 0.125 0.000 0.767 401 L CB -0.866 41.252 42.059 0.097 0.000 0.917 401 L HN -0.200 nan 8.230 nan 0.000 0.441 402 K N -0.687 119.773 120.400 0.101 0.000 2.155 402 K HA -0.045 4.275 4.320 0.000 0.000 0.203 402 K C 1.713 178.386 176.600 0.121 0.000 1.052 402 K CA 1.013 57.352 56.287 0.086 0.000 0.948 402 K CB -0.121 32.397 32.500 0.030 0.000 0.728 402 K HN 0.396 nan 8.250 nan 0.000 0.448 403 N N 0.983 119.744 118.700 0.102 0.000 2.250 403 N HA -0.098 4.642 4.740 0.000 0.000 0.181 403 N C 1.717 177.293 175.510 0.110 0.000 1.017 403 N CA 0.654 53.763 53.050 0.098 0.000 0.866 403 N CB -0.067 38.464 38.487 0.073 0.000 0.985 403 N HN 0.031 nan 8.380 nan 0.000 0.429 404 L N 0.292 121.566 121.223 0.085 0.000 2.131 404 L HA 0.019 4.359 4.340 0.000 0.000 0.210 404 L C 1.823 178.690 176.870 -0.005 0.000 1.092 404 L CA 1.187 56.043 54.840 0.026 0.000 0.759 404 L CB -0.792 41.269 42.059 0.003 0.000 0.903 404 L HN -0.015 nan 8.230 nan 0.000 0.435 405 F N 0.009 119.932 119.950 -0.046 0.000 2.128 405 F HA -0.170 4.357 4.527 0.000 0.000 0.295 405 F C 2.603 178.345 175.800 -0.097 0.000 1.100 405 F CA 1.759 59.700 58.000 -0.099 0.000 1.260 405 F CB -0.129 38.826 39.000 -0.075 0.000 1.009 405 F HN 0.191 nan 8.300 nan 0.000 0.476 406 E N -0.800 119.500 120.200 0.166 0.000 2.058 406 E HA -0.325 4.025 4.350 0.000 0.000 0.194 406 E C 2.209 178.841 176.600 0.053 0.000 0.997 406 E CA 1.560 58.015 56.400 0.092 0.000 0.801 406 E CB -0.465 29.291 29.700 0.093 0.000 0.746 406 E HN 0.520 nan 8.360 nan 0.000 0.450 407 Y N 0.733 121.001 120.300 -0.054 0.000 2.165 407 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 407 Y C 1.940 177.750 175.900 -0.150 0.000 1.155 407 Y CA 1.719 59.786 58.100 -0.055 0.000 1.164 407 Y CB -0.517 37.935 38.460 -0.013 0.000 0.978 407 Y HN 0.149 nan 8.280 nan 0.000 0.513 408 A N 0.412 123.117 122.820 -0.192 0.000 1.841 408 A HA -0.254 4.066 4.320 0.000 0.000 0.216 408 A C 2.048 179.350 177.584 -0.470 0.000 1.199 408 A CA 2.023 53.551 52.037 -0.848 0.000 0.621 408 A CB -1.075 17.166 19.000 -1.267 0.000 0.835 408 A HN 0.592 nan 8.150 nan 0.000 0.445 409 E N -0.257 119.769 120.200 -0.290 0.000 2.136 409 E HA -0.277 4.073 4.350 0.000 0.000 0.208 409 E C 2.110 178.647 176.600 -0.106 0.000 1.035 409 E CA 1.813 58.127 56.400 -0.142 0.000 0.838 409 E CB -0.145 29.527 29.700 -0.047 0.000 0.748 409 E HN 0.362 nan 8.360 nan 0.000 0.459 410 K N 0.403 120.732 120.400 -0.118 0.000 2.026 410 K HA -0.151 4.169 4.320 0.000 0.000 0.208 410 K C 2.131 178.660 176.600 -0.118 0.000 1.048 410 K CA 1.132 57.352 56.287 -0.112 0.000 0.929 410 K CB -0.421 31.995 32.500 -0.141 0.000 0.713 410 K HN -0.039 nan 8.250 nan 0.000 0.439 411 R N 1.501 121.905 120.500 -0.159 0.000 2.083 411 R HA -0.046 4.294 4.340 0.000 0.000 0.237 411 R C 2.181 178.488 176.300 0.011 0.000 1.137 411 R CA 1.157 57.216 56.100 -0.069 0.000 0.951 411 R CB -0.611 29.720 30.300 0.052 0.000 0.851 411 R HN 0.122 nan 8.270 nan 0.000 0.434 412 I N 0.661 121.242 120.570 0.018 0.000 2.179 412 I HA -0.246 3.924 4.170 0.000 0.000 0.242 412 I C 2.199 178.323 176.117 0.012 0.000 1.088 412 I CA 1.974 63.289 61.300 0.024 0.000 1.357 412 I CB -1.646 36.337 38.000 -0.029 0.000 1.051 412 I HN 0.315 nan 8.210 nan 0.000 0.409 413 S N 0.899 116.595 115.700 -0.006 0.000 2.402 413 S HA -0.076 4.394 4.470 0.000 0.000 0.229 413 S C 2.013 176.601 174.600 -0.020 0.000 1.021 413 S CA 1.082 59.278 58.200 -0.005 0.000 0.974 413 S CB -0.977 62.224 63.200 0.001 0.000 0.800 413 S HN 0.268 nan 8.310 nan 0.000 0.484 414 V N 2.163 122.062 119.914 -0.025 0.000 2.346 414 V HA -0.004 4.116 4.120 0.000 0.000 0.244 414 V C 2.543 178.624 176.094 -0.021 0.000 1.037 414 V CA 1.309 63.590 62.300 -0.031 0.000 1.029 414 V CB -1.013 30.786 31.823 -0.041 0.000 0.663 414 V HN 0.408 nan 8.190 nan 0.000 0.454 415 L N -0.925 120.298 121.223 0.001 0.000 2.081 415 L HA -0.260 4.080 4.340 0.000 0.000 0.212 415 L C 2.569 179.468 176.870 0.048 0.000 1.080 415 L CA 1.890 56.744 54.840 0.024 0.000 0.754 415 L CB -0.472 41.618 42.059 0.051 0.000 0.893 415 L HN 0.328 nan 8.230 nan 0.000 0.433 416 M N -0.678 118.964 119.600 0.071 0.000 2.132 416 M HA -0.183 4.297 4.480 0.000 0.000 0.263 416 M C 2.148 178.418 176.300 -0.050 0.000 1.065 416 M CA 1.665 57.041 55.300 0.126 0.000 1.122 416 M CB -0.166 32.504 32.600 0.116 0.000 1.365 416 M HN 0.051 nan 8.290 nan 0.000 0.411 417 K N 0.229 120.587 120.400 -0.070 0.000 2.360 417 K HA -0.068 4.252 4.320 0.000 0.000 0.201 417 K C 1.406 177.931 176.600 -0.125 0.000 1.046 417 K CA 0.788 57.013 56.287 -0.103 0.000 0.945 417 K CB -0.087 32.366 32.500 -0.077 0.000 0.750 417 K HN 0.392 nan 8.250 nan 0.000 0.464 418 L N -0.013 121.134 121.223 -0.127 0.000 2.664 418 L HA 0.072 4.412 4.340 0.000 0.000 0.233 418 L C -0.018 176.703 176.870 -0.248 0.000 1.113 418 L CA -0.059 54.695 54.840 -0.142 0.000 0.896 418 L CB 0.135 42.142 42.059 -0.086 0.000 1.163 418 L HN 0.180 nan 8.230 nan 0.000 0.497 419 Q N -0.504 119.056 119.800 -0.399 0.000 2.457 419 Q HA -0.296 4.044 4.340 0.000 0.000 0.333 419 Q C 1.042 176.656 176.000 -0.644 0.000 1.448 419 Q CA 0.528 55.825 55.803 -0.844 0.000 0.891 419 Q CB -1.570 26.678 28.738 -0.816 0.000 1.142 419 Q HN 0.619 nan 8.270 nan 0.000 0.375 420 C N -0.436 118.727 119.300 -0.228 0.000 2.495 420 C HA -0.065 4.395 4.460 0.000 0.000 0.275 420 C C 1.383 176.430 174.990 0.095 0.000 1.392 420 C CA 1.236 60.213 59.018 -0.069 0.000 1.766 420 C CB -0.579 27.178 27.740 0.029 0.000 1.933 420 C HN 0.889 nan 8.230 nan 0.000 0.519 421 Y N 0.184 120.729 120.300 0.409 0.000 2.723 421 Y HA -0.276 4.274 4.550 0.000 0.000 0.485 421 Y C 0.994 177.016 175.900 0.204 0.000 1.075 421 Y CA 2.123 60.414 58.100 0.319 0.000 3.005 421 Y CB -2.026 36.589 38.460 0.259 0.000 0.954 421 Y HN 0.464 nan 8.280 nan 0.000 0.570 422 T N 0.640 115.373 114.554 0.300 0.000 2.928 422 T HA 0.712 5.062 4.350 0.000 0.000 0.296 422 T C -0.325 174.387 174.700 0.018 0.000 1.000 422 T CA 0.160 62.314 62.100 0.090 0.000 0.989 422 T CB 1.390 70.317 68.868 0.098 0.000 1.005 422 T HN 1.080 nan 8.240 nan 0.000 0.442 423 G N 2.302 111.065 108.800 -0.061 0.000 2.696 423 G HA2 0.597 4.557 3.960 0.000 0.000 0.295 423 G HA3 0.597 4.557 3.960 0.000 0.000 0.295 423 G C -0.931 173.910 174.900 -0.099 0.000 1.398 423 G CA -0.593 44.477 45.100 -0.050 0.000 0.920 423 G HN 0.764 nan 8.290 nan 0.000 0.492 424 T N 0.167 114.672 114.554 -0.081 0.000 2.902 424 T HA 0.581 4.931 4.350 0.000 0.000 0.283 424 T C -0.438 174.198 174.700 -0.107 0.000 1.009 424 T CA -0.301 61.735 62.100 -0.106 0.000 1.051 424 T CB 1.728 70.543 68.868 -0.088 0.000 0.999 424 T HN 0.379 nan 8.240 nan 0.000 0.474 425 V N 3.738 123.559 119.914 -0.156 0.000 2.409 425 V HA 0.305 4.425 4.120 0.000 0.000 0.290 425 V C -0.224 175.784 176.094 -0.144 0.000 1.017 425 V CA -0.834 61.384 62.300 -0.137 0.000 0.841 425 V CB 1.519 33.173 31.823 -0.282 0.000 1.003 425 V HN 0.825 nan 8.190 nan 0.000 0.426 426 Q N 2.533 122.237 119.800 -0.160 0.000 2.267 426 Q HA 0.263 4.603 4.340 0.000 0.000 0.255 426 Q C 0.877 176.801 176.000 -0.128 0.000 0.923 426 Q CA -0.574 55.091 55.803 -0.229 0.000 0.925 426 Q CB 1.981 30.398 28.738 -0.535 0.000 1.195 426 Q HN 0.660 nan 8.270 nan 0.000 0.417 427 L N 3.090 124.252 121.223 -0.102 0.000 2.012 427 L HA -0.268 4.072 4.340 0.000 0.000 0.210 427 L C 2.133 178.984 176.870 -0.031 0.000 1.073 427 L CA 2.600 57.403 54.840 -0.061 0.000 0.748 427 L CB -0.780 41.246 42.059 -0.055 0.000 0.891 427 L HN 0.837 nan 8.230 nan 0.000 0.431 428 S N -1.942 113.744 115.700 -0.022 0.000 2.383 428 S HA -0.273 4.197 4.470 0.000 0.000 0.229 428 S C 1.989 176.668 174.600 0.132 0.000 1.030 428 S CA 1.318 59.543 58.200 0.041 0.000 1.002 428 S CB -0.991 62.240 63.200 0.052 0.000 0.829 428 S HN 0.588 nan 8.310 nan 0.000 0.467 429 H N 1.410 120.468 119.070 -0.019 0.000 2.353 429 H HA 0.094 4.650 4.556 0.000 0.000 0.300 429 H C 2.269 177.571 175.328 -0.042 0.000 1.090 429 H CA 1.179 57.226 56.048 -0.000 0.000 1.327 429 H CB -0.839 28.952 29.762 0.048 0.000 1.383 429 H HN 0.342 nan 8.280 nan 0.000 0.508 430 V N 0.705 120.632 119.914 0.021 0.000 2.548 430 V HA -0.211 3.909 4.120 0.000 0.000 0.249 430 V C 2.083 178.044 176.094 -0.221 0.000 1.055 430 V CA 1.575 63.714 62.300 -0.267 0.000 1.065 430 V CB -0.463 31.163 31.823 -0.327 0.000 0.681 430 V HN 0.438 nan 8.190 nan 0.000 0.462 431 Q N -0.453 119.288 119.800 -0.098 0.000 2.167 431 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 431 Q C 2.274 178.222 176.000 -0.088 0.000 0.970 431 Q CA 1.188 56.953 55.803 -0.063 0.000 0.855 431 Q CB -0.107 28.626 28.738 -0.009 0.000 0.911 431 Q HN 0.597 nan 8.270 nan 0.000 0.438 432 E N 0.865 121.016 120.200 -0.082 0.000 2.051 432 E HA -0.126 4.224 4.350 0.000 0.000 0.189 432 E C 1.861 178.299 176.600 -0.270 0.000 0.979 432 E CA 0.828 57.157 56.400 -0.119 0.000 0.803 432 E CB 0.044 29.717 29.700 -0.046 0.000 0.761 432 E HN 0.041 nan 8.360 nan 0.000 0.451 433 K N 1.071 121.363 120.400 -0.179 0.000 2.002 433 K HA -0.057 4.263 4.320 0.000 0.000 0.209 433 K C 1.504 177.937 176.600 -0.277 0.000 1.048 433 K CA 0.941 57.145 56.287 -0.138 0.000 0.930 433 K CB -0.489 32.070 32.500 0.099 0.000 0.714 433 K HN -0.044 nan 8.250 nan 0.000 0.438 434 L N -0.537 120.525 121.223 -0.267 0.000 2.777 434 L HA 0.155 4.495 4.340 0.000 0.000 0.195 434 L C 0.503 177.135 176.870 -0.396 0.000 1.190 434 L CA -0.557 54.158 54.840 -0.209 0.000 0.933 434 L CB 0.066 42.035 42.059 -0.151 0.000 1.758 434 L HN 0.298 nan 8.230 nan 0.000 0.515 435 H N 0.984 120.056 119.070 0.003 0.000 2.597 435 H HA 0.352 4.908 4.556 0.000 0.000 0.225 435 H C -1.518 173.822 175.328 0.020 0.000 1.422 435 H CA -0.303 55.753 56.048 0.014 0.000 1.335 435 H CB 0.527 30.299 29.762 0.015 0.000 1.783 435 H HN 0.158 nan 8.280 nan 0.000 0.513 436 L N 0.284 121.556 121.223 0.082 0.000 2.485 436 L HA 0.409 4.749 4.340 0.000 0.000 0.260 436 L C -2.108 174.844 176.870 0.136 0.000 0.998 436 L CA -1.726 53.173 54.840 0.099 0.000 0.883 436 L CB 1.761 43.857 42.059 0.062 0.000 1.196 436 L HN -0.127 nan 8.230 nan 0.000 0.443 437 P HA -0.084 nan 4.420 nan 0.000 0.242 437 P C 0.366 177.783 177.300 0.195 0.000 1.197 437 P CA 0.906 64.125 63.100 0.200 0.000 0.765 437 P CB 0.136 31.966 31.700 0.216 0.000 0.936 438 Y N 0.626 120.929 120.300 0.006 0.000 2.462 438 Y HA 0.189 4.739 4.550 0.000 0.000 0.261 438 Y C 1.711 177.609 175.900 -0.003 0.000 1.146 438 Y CA -1.230 56.872 58.100 0.004 0.000 1.283 438 Y CB -0.788 37.679 38.460 0.012 0.000 1.090 438 Y HN -0.063 nan 8.280 nan 0.000 0.526 439 I N 0.230 120.870 120.570 0.116 0.000 2.813 439 I HA 0.255 4.425 4.170 0.000 0.000 0.287 439 I C 0.570 176.696 176.117 0.016 0.000 1.196 439 I CA -0.169 61.161 61.300 0.050 0.000 1.421 439 I CB 0.626 38.633 38.000 0.012 0.000 1.365 439 I HN 0.062 nan 8.210 nan 0.000 0.591 440 T N 0.316 114.877 114.554 0.010 0.000 2.930 440 T HA 0.336 4.686 4.350 0.000 0.000 0.290 440 T C 0.880 175.576 174.700 -0.006 0.000 1.052 440 T CA -0.429 61.668 62.100 -0.005 0.000 1.017 440 T CB 1.614 70.482 68.868 -0.001 0.000 1.137 440 T HN 0.658 nan 8.240 nan 0.000 0.511 441 T N 1.585 116.131 114.554 -0.014 0.000 2.720 441 T HA -0.135 4.215 4.350 0.000 0.000 0.268 441 T C 1.948 176.648 174.700 -0.000 0.000 1.037 441 T CA 1.584 63.675 62.100 -0.016 0.000 1.144 441 T CB -0.519 68.336 68.868 -0.020 0.000 0.864 441 T HN 0.640 nan 8.240 nan 0.000 0.444 442 N N 0.969 119.673 118.700 0.006 0.000 2.120 442 N HA -0.072 4.668 4.740 0.000 0.000 0.188 442 N C 2.268 177.791 175.510 0.023 0.000 1.024 442 N CA 1.349 54.410 53.050 0.017 0.000 0.852 442 N CB -0.624 37.872 38.487 0.016 0.000 1.003 442 N HN 0.490 nan 8.380 nan 0.000 0.424 443 G N 1.913 110.725 108.800 0.019 0.000 2.422 443 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 443 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 443 G C 1.523 176.441 174.900 0.029 0.000 1.146 443 G CA 0.251 45.364 45.100 0.022 0.000 0.769 443 G HN 0.146 nan 8.290 nan 0.000 0.547 444 I N 1.559 122.152 120.570 0.038 0.000 2.286 444 I HA -0.108 4.062 4.170 0.000 0.000 0.245 444 I C 3.179 179.384 176.117 0.147 0.000 1.104 444 I CA 1.200 62.557 61.300 0.095 0.000 1.397 444 I CB -1.130 36.897 38.000 0.044 0.000 1.072 444 I HN 0.218 nan 8.210 nan 0.000 0.417 445 V N -0.309 119.645 119.914 0.067 0.000 2.295 445 V HA -0.214 3.906 4.120 0.000 0.000 0.246 445 V C 2.078 178.215 176.094 0.072 0.000 1.049 445 V CA 1.945 64.289 62.300 0.073 0.000 1.024 445 V CB -0.975 30.884 31.823 0.059 0.000 0.648 445 V HN 0.200 nan 8.190 nan 0.000 0.447 446 D N 0.610 121.037 120.400 0.045 0.000 2.149 446 D HA -0.127 4.513 4.640 0.000 0.000 0.198 446 D C 2.259 178.527 176.300 -0.053 0.000 0.990 446 D CA 1.825 55.840 54.000 0.024 0.000 0.839 446 D CB -0.250 40.570 40.800 0.032 0.000 0.948 446 D HN 0.497 nan 8.370 nan 0.000 0.460 447 V N 0.238 120.081 119.914 -0.119 0.000 2.346 447 V HA -0.171 3.949 4.120 0.000 0.000 0.244 447 V C 2.111 177.897 176.094 -0.513 0.000 1.037 447 V CA 1.067 63.093 62.300 -0.458 0.000 1.029 447 V CB -0.530 30.993 31.823 -0.499 0.000 0.663 447 V HN 0.043 nan 8.190 nan 0.000 0.454 448 F N 0.532 120.285 119.950 -0.328 0.000 2.216 448 F HA -0.109 4.418 4.527 0.000 0.000 0.300 448 F C 2.343 177.884 175.800 -0.431 0.000 1.085 448 F CA 1.537 59.340 58.000 -0.329 0.000 1.326 448 F CB -0.339 38.526 39.000 -0.225 0.000 1.027 448 F HN 0.030 nan 8.300 nan 0.000 0.497 449 K N -0.062 120.236 120.400 -0.170 0.000 2.026 449 K HA -0.234 4.086 4.320 0.000 0.000 0.208 449 K C 2.108 178.557 176.600 -0.252 0.000 1.048 449 K CA 1.665 57.795 56.287 -0.261 0.000 0.929 449 K CB -0.162 32.367 32.500 0.049 0.000 0.713 449 K HN 0.020 nan 8.250 nan 0.000 0.439 450 E N 0.478 120.592 120.200 -0.144 0.000 2.072 450 E HA -0.150 4.200 4.350 0.000 0.000 0.191 450 E C 1.795 178.341 176.600 -0.089 0.000 0.985 450 E CA 1.427 57.808 56.400 -0.033 0.000 0.801 450 E CB -0.349 29.431 29.700 0.132 0.000 0.750 450 E HN 0.286 nan 8.360 nan 0.000 0.452 451 C N 0.025 119.176 119.300 -0.249 0.000 2.429 451 C HA -0.021 4.439 4.460 0.000 0.000 0.277 451 C C 2.667 177.494 174.990 -0.271 0.000 1.262 451 C CA 0.591 59.469 59.018 -0.233 0.000 1.733 451 C CB -1.098 26.397 27.740 -0.409 0.000 2.010 451 C HN 0.441 nan 8.230 nan 0.000 0.483 452 L N 0.795 121.722 121.223 -0.493 0.000 2.141 452 L HA -0.149 4.191 4.340 0.000 0.000 0.209 452 L C 2.699 179.305 176.870 -0.441 0.000 1.094 452 L CA 1.403 55.809 54.840 -0.723 0.000 0.763 452 L CB -0.612 40.425 42.059 -1.703 0.000 0.908 452 L HN 0.408 nan 8.230 nan 0.000 0.437 453 K N 0.548 120.814 120.400 -0.223 0.000 2.057 453 K HA -0.187 4.133 4.320 0.000 0.000 0.206 453 K C 2.259 178.894 176.600 0.058 0.000 1.050 453 K CA 1.337 57.690 56.287 0.109 0.000 0.935 453 K CB 0.100 32.690 32.500 0.150 0.000 0.715 453 K HN 0.153 nan 8.250 nan 0.000 0.439 454 R N -0.163 120.340 120.500 0.005 0.000 2.115 454 R HA -0.013 4.327 4.340 0.000 0.000 0.226 454 R C 2.304 178.601 176.300 -0.004 0.000 1.100 454 R CA 1.709 57.813 56.100 0.007 0.000 0.980 454 R CB -0.361 29.946 30.300 0.012 0.000 0.875 454 R HN 0.203 nan 8.270 nan 0.000 0.445 455 T N 0.775 115.323 114.554 -0.009 0.000 2.746 455 T HA -0.162 4.188 4.350 0.000 0.000 0.267 455 T C 1.646 176.399 174.700 0.088 0.000 1.039 455 T CA 1.309 63.434 62.100 0.042 0.000 1.142 455 T CB -0.072 68.810 68.868 0.024 0.000 0.866 455 T HN 0.245 nan 8.240 nan 0.000 0.444 456 K N 0.736 121.187 120.400 0.084 0.000 2.209 456 K HA -0.093 4.227 4.320 0.000 0.000 0.204 456 K C 2.239 178.884 176.600 0.076 0.000 1.048 456 K CA 0.968 57.322 56.287 0.112 0.000 0.940 456 K CB 0.092 32.688 32.500 0.161 0.000 0.729 456 K HN 0.025 nan 8.250 nan 0.000 0.451 457 K N 0.810 121.235 120.400 0.042 0.000 2.076 457 K HA -0.145 4.175 4.320 0.000 0.000 0.204 457 K C 2.171 178.746 176.600 -0.042 0.000 1.051 457 K CA 1.674 57.965 56.287 0.007 0.000 0.949 457 K CB -0.009 32.491 32.500 -0.001 0.000 0.726 457 K HN 0.507 nan 8.250 nan 0.000 0.443 458 Q N -1.302 118.436 119.800 -0.102 0.000 2.331 458 Q HA -0.080 4.260 4.340 0.000 0.000 0.203 458 Q C -0.209 175.560 176.000 -0.385 0.000 0.944 458 Q CA 1.016 56.647 55.803 -0.285 0.000 0.892 458 Q CB 0.148 28.635 28.738 -0.418 0.000 0.983 458 Q HN 0.107 nan 8.270 nan 0.000 0.482 459 Y N 0.004 120.316 120.300 0.020 0.000 2.584 459 Y HA 0.395 4.945 4.550 0.000 0.000 0.358 459 Y C -2.166 173.755 175.900 0.035 0.000 1.028 459 Y CA -2.839 55.278 58.100 0.028 0.000 1.148 459 Y CB 1.741 40.221 38.460 0.033 0.000 1.126 459 Y HN 0.108 nan 8.280 nan 0.000 0.658 460 P HA -0.081 nan 4.420 nan 0.000 0.221 460 P C 0.781 178.150 177.300 0.115 0.000 1.150 460 P CA 1.285 64.451 63.100 0.109 0.000 0.800 460 P CB 0.510 32.252 31.700 0.070 0.000 0.787 461 E N -1.225 119.057 120.200 0.137 0.000 2.418 461 E HA -0.050 4.300 4.350 0.000 0.000 0.197 461 E C 1.532 178.201 176.600 0.114 0.000 1.026 461 E CA 0.647 57.115 56.400 0.114 0.000 0.862 461 E CB -0.467 29.300 29.700 0.111 0.000 0.799 461 E HN 0.139 nan 8.360 nan 0.000 0.518 462 V N -0.386 119.610 119.914 0.136 0.000 2.854 462 V HA 0.154 4.274 4.120 0.000 0.000 0.236 462 V C 0.214 176.415 176.094 0.178 0.000 1.157 462 V CA -0.129 62.254 62.300 0.138 0.000 1.187 462 V CB 0.220 32.065 31.823 0.036 0.000 0.949 462 V HN 0.127 nan 8.190 nan 0.000 0.488 463 L N 1.099 122.391 121.223 0.116 0.000 2.257 463 L HA 0.376 4.716 4.340 0.000 0.000 0.290 463 L C 0.944 177.832 176.870 0.028 0.000 1.044 463 L CA 0.495 55.346 54.840 0.019 0.000 0.810 463 L CB 0.923 42.998 42.059 0.027 0.000 1.193 463 L HN -0.002 nan 8.230 nan 0.000 0.425 464 K N 3.064 123.462 120.400 -0.004 0.000 2.029 464 K HA 0.147 4.467 4.320 0.000 0.000 0.205 464 K C 0.071 176.629 176.600 -0.070 0.000 1.042 464 K CA 0.614 56.902 56.287 0.002 0.000 0.949 464 K CB 0.360 32.884 32.500 0.039 0.000 0.740 464 K HN 0.688 nan 8.250 nan 0.000 0.442 465 N N -1.249 117.366 118.700 -0.141 0.000 2.647 465 N HA 0.273 5.013 4.740 0.000 0.000 0.266 465 N C -1.550 173.729 175.510 -0.384 0.000 1.373 465 N CA -0.498 52.302 53.050 -0.417 0.000 0.807 465 N CB 1.778 39.868 38.487 -0.662 0.000 1.513 465 N HN 0.228 nan 8.380 nan 0.000 0.505 466 W N -0.390 120.436 121.300 -0.789 0.000 3.137 466 W HA 0.597 5.257 4.660 0.000 0.000 0.324 466 W C -2.143 174.021 176.519 -0.592 0.000 1.253 466 W CA -0.637 56.435 57.345 -0.453 0.000 1.183 466 W CB 0.982 30.320 29.460 -0.203 0.000 1.424 466 W HN 0.353 nan 8.180 nan 0.000 0.566 467 W N 1.778 123.383 121.300 0.508 0.000 3.167 467 W HA 0.605 5.265 4.660 0.000 0.000 0.324 467 W C -1.282 175.546 176.519 0.514 0.000 1.230 467 W CA -1.224 56.347 57.345 0.376 0.000 1.184 467 W CB 2.252 31.784 29.460 0.119 0.000 1.414 467 W HN 0.120 nan 8.180 nan 0.000 0.551 468 I N 2.685 123.637 120.570 0.637 0.000 2.468 468 I HA 0.137 4.307 4.170 0.000 0.000 0.284 468 I C -0.323 175.972 176.117 0.297 0.000 1.038 468 I CA -0.400 61.136 61.300 0.394 0.000 1.083 468 I CB 1.453 39.626 38.000 0.288 0.000 1.223 468 I HN 0.076 nan 8.210 nan 0.000 0.443 469 D N 5.882 126.437 120.400 0.258 0.000 2.478 469 D HA 0.652 5.292 4.640 0.000 0.000 0.263 469 D C -0.329 176.019 176.300 0.080 0.000 1.153 469 D CA -0.208 53.897 54.000 0.176 0.000 1.038 469 D CB 1.593 42.527 40.800 0.223 0.000 1.120 469 D HN 0.230 nan 8.370 nan 0.000 0.564 470 L N 0.181 121.435 121.223 0.052 0.000 2.342 470 L HA 0.397 4.737 4.340 0.000 0.000 0.271 470 L C 1.040 177.911 176.870 0.002 0.000 1.008 470 L CA -1.024 53.825 54.840 0.015 0.000 0.818 470 L CB 1.157 43.226 42.059 0.016 0.000 1.296 470 L HN 0.558 nan 8.230 nan 0.000 0.427 482 G N 0.751 109.509 108.800 -0.070 0.000 2.358 482 G HA2 0.558 4.518 3.960 0.000 0.000 0.301 482 G HA3 0.558 4.518 3.960 0.000 0.000 0.301 482 G C -1.169 173.676 174.900 -0.092 0.000 1.539 482 G CA -0.016 45.026 45.100 -0.096 0.000 0.893 482 G HN 1.295 nan 8.290 nan 0.000 0.636 483 I N -1.418 119.072 120.570 -0.132 0.000 2.693 483 I HA 0.869 5.039 4.170 0.000 0.000 0.303 483 I C -0.878 175.153 176.117 -0.143 0.000 1.025 483 I CA -1.402 59.821 61.300 -0.129 0.000 1.086 483 I CB 2.400 40.285 38.000 -0.192 0.000 1.268 483 I HN 0.558 nan 8.210 nan 0.000 0.440 484 L N 6.128 127.289 121.223 -0.103 0.000 2.295 484 L HA 0.611 4.951 4.340 0.000 0.000 0.281 484 L C -0.393 176.357 176.870 -0.200 0.000 1.018 484 L CA -0.523 54.222 54.840 -0.158 0.000 0.841 484 L CB 1.256 43.242 42.059 -0.121 0.000 1.218 484 L HN 0.816 nan 8.230 nan 0.000 0.424 485 L N 4.042 125.141 121.223 -0.207 0.000 2.305 485 L HA 0.478 4.819 4.340 0.000 0.000 0.281 485 L C -0.305 176.482 176.870 -0.138 0.000 1.085 485 L CA -0.399 54.381 54.840 -0.099 0.000 0.813 485 L CB 0.589 42.600 42.059 -0.079 0.000 1.157 485 L HN 0.616 nan 8.230 nan 0.000 0.436 486 H N 4.228 123.455 119.070 0.263 0.000 2.466 486 H HA 0.805 5.361 4.556 0.000 0.000 0.338 486 H C -1.239 174.299 175.328 0.351 0.000 1.091 486 H CA -0.398 55.850 56.048 0.335 0.000 1.207 486 H CB 2.009 32.043 29.762 0.453 0.000 1.466 486 H HN 0.673 nan 8.280 nan 0.000 0.493 487 L N 2.795 124.239 121.223 0.369 0.000 2.408 487 L HA 0.347 4.687 4.340 0.000 0.000 0.268 487 L C -0.269 176.668 176.870 0.111 0.000 0.986 487 L CA -0.692 54.216 54.840 0.112 0.000 0.820 487 L CB 2.502 44.494 42.059 -0.112 0.000 1.303 487 L HN 0.655 nan 8.230 nan 0.000 0.411 488 E N 1.951 122.128 120.200 -0.038 0.000 2.256 488 E HA 0.531 4.881 4.350 0.000 0.000 0.268 488 E C -1.719 174.812 176.600 -0.116 0.000 0.877 488 E CA -0.799 55.679 56.400 0.130 0.000 0.757 488 E CB 1.667 31.546 29.700 0.299 0.000 1.183 488 E HN 0.377 nan 8.360 nan 0.000 0.418 489 Y N 1.273 121.713 120.300 0.234 0.000 2.432 489 Y HA 0.567 5.117 4.550 0.000 0.000 0.322 489 Y C 1.124 177.096 175.900 0.120 0.000 1.246 489 Y CA -0.443 57.741 58.100 0.141 0.000 1.268 489 Y CB 1.676 40.194 38.460 0.097 0.000 1.276 489 Y HN 0.763 nan 8.280 nan 0.000 0.499 490 A N 0.781 123.742 122.820 0.235 0.000 1.942 490 A HA 0.662 4.982 4.320 0.000 0.000 0.209 490 A C 0.723 178.384 177.584 0.129 0.000 1.214 490 A CA 0.999 53.126 52.037 0.151 0.000 0.686 490 A CB -0.174 18.892 19.000 0.111 0.000 0.871 490 A HN 0.767 nan 8.150 nan 0.000 0.460 491 A N 0.000 122.895 122.820 0.124 0.000 2.254 491 A HA 0.000 4.320 4.320 0.000 0.000 0.244 491 A CA 0.000 52.085 52.037 0.080 0.000 0.836 491 A CB 0.000 19.037 19.000 0.061 0.000 0.831 491 A HN 0.000 nan 8.150 nan 0.000 0.486