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 2b23_1_A DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDXX XXFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLEXAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKXVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFXXX XXXXXXXXDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKXKNVV PLSDLLLEML DAHR 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.620 174.600 0.034 0.000 1.055 305 S CA 0.000 58.220 58.200 0.033 0.000 1.107 305 S CB 0.000 63.292 63.200 0.154 0.000 0.593 306 L N -0.164 121.090 121.223 0.052 0.000 2.598 306 L HA 0.454 4.793 4.340 -0.002 0.000 0.284 306 L C 1.887 178.773 176.870 0.027 0.000 1.073 306 L CA 1.383 56.240 54.840 0.029 0.000 1.361 306 L CB -1.070 41.001 42.059 0.020 0.000 2.544 306 L HN 0.765 nan 8.230 nan 0.000 0.561 307 A N 0.780 123.626 122.820 0.043 0.000 1.978 307 A HA -0.178 4.141 4.320 -0.002 0.000 0.220 307 A C 1.780 179.365 177.584 0.000 0.000 1.170 307 A CA 1.797 53.846 52.037 0.019 0.000 0.636 307 A CB -0.409 18.609 19.000 0.029 0.000 0.810 307 A HN 0.372 nan 8.150 nan 0.000 0.448 308 L N 0.280 121.512 121.223 0.016 0.000 2.395 308 L HA -0.022 4.317 4.340 -0.002 0.000 0.218 308 L C 2.372 179.238 176.870 -0.008 0.000 1.130 308 L CA 2.032 56.872 54.840 -0.000 0.000 0.826 308 L CB -0.492 41.579 42.059 0.020 0.000 0.941 308 L HN 0.550 nan 8.230 nan 0.000 0.451 309 S N -2.382 113.316 115.700 -0.003 0.000 2.540 309 S HA 0.230 4.699 4.470 -0.002 0.000 0.218 309 S C 0.707 175.296 174.600 -0.018 0.000 0.977 309 S CA -0.411 57.783 58.200 -0.009 0.000 0.918 309 S CB -0.262 62.937 63.200 -0.002 0.000 0.806 309 S HN 0.155 nan 8.310 nan 0.000 0.496 310 L N 3.287 124.497 121.223 -0.023 0.000 2.461 310 L HA 0.251 4.590 4.340 -0.002 0.000 0.272 310 L C 1.300 178.139 176.870 -0.052 0.000 1.197 310 L CA -0.331 54.489 54.840 -0.033 0.000 0.836 310 L CB 0.408 42.446 42.059 -0.035 0.000 1.105 310 L HN 0.310 nan 8.230 nan 0.000 0.477 311 T N -0.708 113.809 114.554 -0.061 0.000 2.788 311 T HA 0.342 4.690 4.350 -0.002 0.000 0.280 311 T C 1.106 175.717 174.700 -0.148 0.000 0.984 311 T CA -0.143 61.900 62.100 -0.094 0.000 0.972 311 T CB 1.349 70.168 68.868 -0.082 0.000 1.039 311 T HN 0.635 nan 8.240 nan 0.000 0.530 312 A N 0.399 123.057 122.820 -0.270 0.000 1.898 312 A HA -0.023 4.295 4.320 -0.002 0.000 0.216 312 A C 2.085 179.479 177.584 -0.317 0.000 1.181 312 A CA 1.460 53.247 52.037 -0.416 0.000 0.620 312 A CB -1.020 17.415 19.000 -0.942 0.000 0.819 312 A HN 0.896 nan 8.150 nan 0.000 0.442 313 D N -0.370 119.876 120.400 -0.256 0.000 2.144 313 D HA -0.136 4.503 4.640 -0.002 0.000 0.199 313 D C 2.188 178.464 176.300 -0.040 0.000 0.984 313 D CA 1.344 55.309 54.000 -0.058 0.000 0.834 313 D CB -0.306 40.501 40.800 0.011 0.000 0.955 313 D HN 0.623 nan 8.370 nan 0.000 0.465 314 Q N -0.366 119.400 119.800 -0.056 0.000 2.119 314 Q HA -0.116 4.222 4.340 -0.002 0.000 0.201 314 Q C 2.100 178.078 176.000 -0.037 0.000 0.972 314 Q CA 0.916 56.698 55.803 -0.036 0.000 0.847 314 Q CB -0.092 28.626 28.738 -0.034 0.000 0.903 314 Q HN 0.178 nan 8.270 nan 0.000 0.433 315 M N 0.381 119.946 119.600 -0.057 0.000 2.086 315 M HA -0.141 4.337 4.480 -0.002 0.000 0.261 315 M C 2.049 178.326 176.300 -0.038 0.000 1.067 315 M CA 1.366 56.634 55.300 -0.052 0.000 1.116 315 M CB -0.448 32.111 32.600 -0.069 0.000 1.348 315 M HN 0.121 nan 8.290 nan 0.000 0.407 316 V N -0.515 119.379 119.914 -0.033 0.000 2.427 316 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 316 V C 2.285 178.380 176.094 0.001 0.000 1.051 316 V CA 2.502 64.796 62.300 -0.010 0.000 1.048 316 V CB -0.838 30.994 31.823 0.014 0.000 0.666 316 V HN 0.815 nan 8.190 nan 0.000 0.456 317 S N 0.518 116.219 115.700 0.002 0.000 2.356 317 S HA -0.163 4.306 4.470 -0.002 0.000 0.223 317 S C 2.217 176.823 174.600 0.010 0.000 1.032 317 S CA 2.029 60.235 58.200 0.011 0.000 1.005 317 S CB -0.772 62.433 63.200 0.008 0.000 0.867 317 S HN 1.013 nan 8.310 nan 0.000 0.449 318 A N 1.599 124.418 122.820 -0.002 0.000 1.892 318 A HA 0.006 4.325 4.320 -0.002 0.000 0.218 318 A C 2.376 179.961 177.584 0.002 0.000 1.188 318 A CA 1.792 53.826 52.037 -0.006 0.000 0.631 318 A CB -0.944 18.042 19.000 -0.023 0.000 0.822 318 A HN 0.616 nan 8.150 nan 0.000 0.447 319 L N -1.228 119.996 121.223 0.001 0.000 2.156 319 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 319 L C 2.356 179.264 176.870 0.063 0.000 1.095 319 L CA 0.226 55.082 54.840 0.026 0.000 0.770 319 L CB -0.403 41.659 42.059 0.004 0.000 0.914 319 L HN 0.261 nan 8.230 nan 0.000 0.439 320 L N -0.054 121.193 121.223 0.040 0.000 2.046 320 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 320 L C 2.047 178.960 176.870 0.072 0.000 1.077 320 L CA 1.778 56.649 54.840 0.051 0.000 0.747 320 L CB -0.956 41.127 42.059 0.040 0.000 0.896 320 L HN 0.227 nan 8.230 nan 0.000 0.432 321 D N -0.920 119.518 120.400 0.063 0.000 2.234 321 D HA -0.016 4.622 4.640 -0.002 0.000 0.205 321 D C 2.139 178.494 176.300 0.091 0.000 0.962 321 D CA 1.119 55.159 54.000 0.066 0.000 0.855 321 D CB 0.052 40.879 40.800 0.046 0.000 0.951 321 D HN 0.276 nan 8.370 nan 0.000 0.500 322 A N 0.468 123.353 122.820 0.108 0.000 2.119 322 A HA -0.058 4.261 4.320 -0.002 0.000 0.217 322 A C 1.118 178.889 177.584 0.312 0.000 1.153 322 A CA 0.173 52.309 52.037 0.165 0.000 0.692 322 A CB -0.304 18.744 19.000 0.080 0.000 0.799 322 A HN 0.048 nan 8.150 nan 0.000 0.458 323 E N 1.563 121.907 120.200 0.239 0.000 2.529 323 E HA 0.171 4.520 4.350 -0.002 0.000 0.259 323 E C -2.182 174.503 176.600 0.141 0.000 0.966 323 E CA -1.527 54.979 56.400 0.177 0.000 0.937 323 E CB 0.356 30.120 29.700 0.107 0.000 0.923 323 E HN 0.301 nan 8.360 nan 0.000 0.468 324 P HA 0.247 nan 4.420 nan 0.000 0.274 324 P C -2.488 174.814 177.300 0.003 0.000 1.246 324 P CA -1.279 61.863 63.100 0.069 0.000 0.795 324 P CB -0.109 31.607 31.700 0.027 0.000 1.006 325 P HA 0.317 nan 4.420 nan 0.000 0.276 325 P C -0.210 177.027 177.300 -0.105 0.000 1.244 325 P CA -0.345 62.716 63.100 -0.065 0.000 0.801 325 P CB 0.761 32.415 31.700 -0.078 0.000 1.006 326 I N 1.691 122.222 120.570 -0.065 0.000 2.421 326 I HA 0.034 4.203 4.170 -0.002 0.000 0.291 326 I C 0.518 176.556 176.117 -0.132 0.000 1.089 326 I CA -0.409 60.829 61.300 -0.103 0.000 1.354 326 I CB 0.045 37.977 38.000 -0.113 0.000 1.413 326 I HN 0.112 nan 8.210 nan 0.000 0.513 327 L N 7.709 128.859 121.223 -0.122 0.000 2.421 327 L HA 0.332 4.670 4.340 -0.002 0.000 0.263 327 L C -0.296 176.527 176.870 -0.077 0.000 1.122 327 L CA -0.276 54.538 54.840 -0.042 0.000 0.804 327 L CB 0.311 42.359 42.059 -0.018 0.000 1.150 327 L HN 0.280 nan 8.230 nan 0.000 0.457 328 Y N -0.349 119.973 120.300 0.036 0.000 2.419 328 Y HA 0.373 4.919 4.550 -0.007 0.000 0.328 328 Y C 0.737 176.685 175.900 0.081 0.000 1.162 328 Y CA -0.043 58.093 58.100 0.060 0.000 1.174 328 Y CB 1.842 40.337 38.460 0.057 0.000 1.228 328 Y HN 0.550 nan 8.280 nan 0.000 0.473 329 S N 0.728 116.583 115.700 0.259 0.000 2.592 329 S HA 0.052 4.521 4.470 -0.002 0.000 0.271 329 S C 0.543 175.283 174.600 0.233 0.000 1.326 329 S CA -0.583 57.745 58.200 0.213 0.000 1.024 329 S CB 0.599 63.917 63.200 0.195 0.000 0.921 329 S HN 0.722 nan 8.310 nan 0.000 0.527 330 E N 2.114 122.419 120.200 0.175 0.000 2.352 330 E HA 0.108 4.456 4.350 -0.002 0.000 0.197 330 E C -1.050 175.664 176.600 0.190 0.000 1.224 330 E CA 0.058 56.545 56.400 0.145 0.000 1.118 330 E CB -0.346 29.413 29.700 0.098 0.000 1.198 330 E HN 0.495 nan 8.360 nan 0.000 0.454 331 Y N 0.478 120.820 120.300 0.071 0.000 2.304 331 Y HA 0.295 4.843 4.550 -0.003 0.000 0.328 331 Y C 0.176 176.107 175.900 0.051 0.000 1.123 331 Y CA -1.130 57.009 58.100 0.066 0.000 1.218 331 Y CB 0.610 39.137 38.460 0.112 0.000 1.207 331 Y HN -0.008 nan 8.280 nan 0.000 0.495 338 S N -0.648 115.092 115.700 0.068 0.000 2.911 338 S HA 0.478 4.947 4.470 -0.002 0.000 0.319 338 S C 0.589 175.191 174.600 0.003 0.000 1.154 338 S CA -0.185 58.025 58.200 0.017 0.000 0.857 338 S CB 1.980 65.169 63.200 -0.019 0.000 1.279 338 S HN 0.768 nan 8.310 nan 0.000 0.593 339 E N 0.263 120.456 120.200 -0.012 0.000 2.072 339 E HA -0.036 4.313 4.350 -0.002 0.000 0.190 339 E C 2.010 178.598 176.600 -0.021 0.000 0.982 339 E CA 1.132 57.526 56.400 -0.011 0.000 0.803 339 E CB -0.464 29.231 29.700 -0.009 0.000 0.755 339 E HN 0.689 nan 8.360 nan 0.000 0.453 340 A N 0.767 123.565 122.820 -0.037 0.000 1.897 340 A HA -0.128 4.190 4.320 -0.002 0.000 0.215 340 A C 2.318 179.859 177.584 -0.072 0.000 1.181 340 A CA 1.685 53.693 52.037 -0.048 0.000 0.620 340 A CB -0.530 18.442 19.000 -0.048 0.000 0.821 340 A HN 0.420 nan 8.150 nan 0.000 0.443 341 S N -0.672 114.960 115.700 -0.113 0.000 2.371 341 S HA -0.170 4.299 4.470 -0.002 0.000 0.224 341 S C 1.970 176.467 174.600 -0.171 0.000 1.029 341 S CA 1.629 59.709 58.200 -0.200 0.000 0.978 341 S CB -0.582 62.398 63.200 -0.368 0.000 0.833 341 S HN 0.402 nan 8.310 nan 0.000 0.466 342 M N 1.803 121.362 119.600 -0.068 0.000 2.163 342 M HA -0.060 4.419 4.480 -0.002 0.000 0.258 342 M C 2.093 178.378 176.300 -0.025 0.000 1.071 342 M CA 1.880 57.199 55.300 0.031 0.000 1.093 342 M CB -0.715 31.915 32.600 0.049 0.000 1.285 342 M HN 0.197 nan 8.290 nan 0.000 0.420 343 M N -0.446 119.145 119.600 -0.015 0.000 2.279 343 M HA 0.001 4.480 4.480 -0.002 0.000 0.264 343 M C 2.213 178.502 176.300 -0.018 0.000 1.062 343 M CA 1.574 56.872 55.300 -0.003 0.000 1.099 343 M CB -2.147 30.454 32.600 0.002 0.000 1.394 343 M HN 0.551 nan 8.290 nan 0.000 0.426 344 G N -0.365 108.412 108.800 -0.039 0.000 2.396 344 G HA2 -0.077 3.881 3.960 -0.002 0.000 0.214 344 G HA3 -0.077 3.881 3.960 -0.002 0.000 0.214 344 G C 1.489 176.371 174.900 -0.031 0.000 1.166 344 G CA 0.203 45.282 45.100 -0.036 0.000 0.793 344 G HN 0.278 nan 8.290 nan 0.000 0.533 345 L N 0.142 121.333 121.223 -0.054 0.000 1.994 345 L HA 0.071 4.410 4.340 -0.002 0.000 0.208 345 L C 2.777 179.626 176.870 -0.034 0.000 1.071 345 L CA 0.994 55.807 54.840 -0.045 0.000 0.745 345 L CB -0.980 41.032 42.059 -0.078 0.000 0.892 345 L HN 0.078 nan 8.230 nan 0.000 0.431 346 L N -0.790 120.392 121.223 -0.069 0.000 2.046 346 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 346 L C 2.699 179.592 176.870 0.039 0.000 1.077 346 L CA 2.274 57.076 54.840 -0.064 0.000 0.747 346 L CB -1.594 40.392 42.059 -0.121 0.000 0.896 346 L HN 0.538 nan 8.230 nan 0.000 0.432 347 T N -3.576 111.002 114.554 0.039 0.000 2.904 347 T HA -0.161 4.188 4.350 -0.002 0.000 0.267 347 T C 1.830 176.560 174.700 0.051 0.000 1.059 347 T CA 1.117 63.253 62.100 0.060 0.000 1.137 347 T CB -0.549 68.344 68.868 0.041 0.000 0.879 347 T HN 0.335 nan 8.240 nan 0.000 0.467 348 N N 1.020 119.743 118.700 0.038 0.000 2.120 348 N HA -0.077 4.662 4.740 -0.002 0.000 0.188 348 N C 1.991 177.541 175.510 0.066 0.000 1.024 348 N CA 1.156 54.232 53.050 0.044 0.000 0.852 348 N CB -0.318 38.191 38.487 0.038 0.000 1.003 348 N HN 0.405 nan 8.380 nan 0.000 0.424 349 L N 0.920 122.189 121.223 0.077 0.000 2.027 349 L HA -0.094 4.245 4.340 -0.002 0.000 0.206 349 L C 2.520 179.459 176.870 0.115 0.000 1.074 349 L CA 1.411 56.311 54.840 0.100 0.000 0.745 349 L CB -0.765 41.362 42.059 0.114 0.000 0.898 349 L HN 0.168 nan 8.230 nan 0.000 0.433 350 A N -0.085 122.813 122.820 0.130 0.000 1.908 350 A HA -0.346 3.973 4.320 -0.002 0.000 0.218 350 A C 1.895 179.547 177.584 0.114 0.000 1.181 350 A CA 2.287 54.418 52.037 0.157 0.000 0.627 350 A CB -0.839 18.281 19.000 0.200 0.000 0.818 350 A HN 0.598 nan 8.150 nan 0.000 0.445 351 D N -1.036 119.409 120.400 0.074 0.000 2.104 351 D HA -0.173 4.466 4.640 -0.002 0.000 0.194 351 D C 2.190 178.531 176.300 0.067 0.000 0.994 351 D CA 1.600 55.623 54.000 0.039 0.000 0.830 351 D CB -0.109 40.705 40.800 0.023 0.000 0.959 351 D HN 0.436 nan 8.370 nan 0.000 0.452 352 R N 0.062 120.619 120.500 0.094 0.000 2.073 352 R HA -0.094 4.245 4.340 -0.002 0.000 0.234 352 R C 2.436 178.856 176.300 0.199 0.000 1.134 352 R CA 1.466 57.649 56.100 0.138 0.000 0.952 352 R CB -0.276 30.108 30.300 0.140 0.000 0.850 352 R HN 0.413 nan 8.270 nan 0.000 0.433 353 E N 0.724 121.019 120.200 0.158 0.000 2.160 353 E HA -0.199 4.149 4.350 -0.002 0.000 0.195 353 E C 2.107 178.811 176.600 0.174 0.000 0.991 353 E CA 0.879 57.372 56.400 0.156 0.000 0.810 353 E CB -0.134 29.631 29.700 0.107 0.000 0.742 353 E HN 0.328 nan 8.360 nan 0.000 0.466 354 L N 0.586 121.892 121.223 0.138 0.000 2.083 354 L HA -0.193 4.146 4.340 -0.002 0.000 0.209 354 L C 2.448 179.379 176.870 0.101 0.000 1.083 354 L CA 0.773 55.679 54.840 0.110 0.000 0.752 354 L CB -0.216 41.857 42.059 0.023 0.000 0.899 354 L HN 0.054 nan 8.230 nan 0.000 0.433 355 V N -1.058 118.908 119.914 0.088 0.000 2.358 355 V HA -0.301 3.818 4.120 -0.002 0.000 0.246 355 V C 2.418 178.531 176.094 0.031 0.000 1.047 355 V CA 1.577 63.898 62.300 0.035 0.000 1.035 355 V CB -0.739 31.078 31.823 -0.009 0.000 0.658 355 V HN 0.476 nan 8.190 nan 0.000 0.452 356 H N -0.917 118.201 119.070 0.080 0.000 2.389 356 H HA -0.123 4.423 4.556 -0.016 0.000 0.299 356 H C 2.283 177.695 175.328 0.139 0.000 1.081 356 H CA 2.002 58.108 56.048 0.097 0.000 1.345 356 H CB -0.060 29.750 29.762 0.079 0.000 1.393 356 H HN 0.377 nan 8.280 nan 0.000 0.520 357 M N 0.775 120.523 119.600 0.246 0.000 2.117 357 M HA -0.153 4.326 4.480 -0.002 0.000 0.262 357 M C 2.030 178.526 176.300 0.327 0.000 1.065 357 M CA 1.522 56.974 55.300 0.252 0.000 1.114 357 M CB -0.162 32.540 32.600 0.169 0.000 1.361 357 M HN 0.114 nan 8.290 nan 0.000 0.408 358 I N 0.837 121.528 120.570 0.200 0.000 2.286 358 I HA -0.331 3.838 4.170 -0.002 0.000 0.248 358 I C 1.531 177.716 176.117 0.113 0.000 1.115 358 I CA 1.636 63.022 61.300 0.144 0.000 1.392 358 I CB -0.623 37.437 38.000 0.101 0.000 1.065 358 I HN 0.427 nan 8.210 nan 0.000 0.418 359 N N -0.344 118.426 118.700 0.118 0.000 2.354 359 N HA -0.184 4.555 4.740 -0.002 0.000 0.179 359 N C 1.440 177.020 175.510 0.116 0.000 1.021 359 N CA 0.752 53.856 53.050 0.090 0.000 0.887 359 N CB -0.254 38.266 38.487 0.054 0.000 0.974 359 N HN 0.445 nan 8.380 nan 0.000 0.437 360 W N 2.179 123.476 121.300 -0.005 0.000 2.333 360 W HA -0.166 4.491 4.660 -0.006 0.000 0.316 360 W C 2.267 178.716 176.519 -0.117 0.000 1.215 360 W CA 2.042 59.366 57.345 -0.035 0.000 1.278 360 W CB -0.644 28.800 29.460 -0.027 0.000 1.154 360 W HN 0.024 nan 8.180 nan 0.000 0.486 361 A N 1.711 124.284 122.820 -0.412 0.000 1.917 361 A HA -0.314 4.005 4.320 -0.002 0.000 0.219 361 A C 2.032 179.119 177.584 -0.829 0.000 1.182 361 A CA 2.758 54.117 52.037 -1.130 0.000 0.633 361 A CB -1.228 17.185 19.000 -0.978 0.000 0.819 361 A HN 0.600 nan 8.150 nan 0.000 0.448 362 K N -0.799 119.444 120.400 -0.261 0.000 2.360 362 K HA -0.088 4.231 4.320 -0.002 0.000 0.201 362 K C 1.574 178.141 176.600 -0.054 0.000 1.046 362 K CA 1.453 57.761 56.287 0.035 0.000 0.945 362 K CB -0.169 32.388 32.500 0.095 0.000 0.750 362 K HN 0.379 nan 8.250 nan 0.000 0.464 363 R N 1.004 121.385 120.500 -0.199 0.000 2.334 363 R HA 0.169 4.508 4.340 -0.002 0.000 0.216 363 R C -0.348 175.798 176.300 -0.257 0.000 0.905 363 R CA -0.224 55.776 56.100 -0.167 0.000 1.064 363 R CB 0.692 30.927 30.300 -0.108 0.000 1.046 363 R HN -0.057 nan 8.270 nan 0.000 0.508 364 V N 3.699 123.351 119.914 -0.438 0.000 2.470 364 V HA 0.116 4.235 4.120 -0.002 0.000 0.276 364 V C -2.092 173.923 176.094 -0.131 0.000 1.040 364 V CA -1.739 60.324 62.300 -0.395 0.000 1.008 364 V CB 0.925 32.345 31.823 -0.671 0.000 0.990 364 V HN -0.003 nan 8.190 nan 0.000 0.477 365 P HA 0.255 nan 4.420 nan 0.000 0.264 365 P C 0.990 178.310 177.300 0.033 0.000 1.193 365 P CA 1.234 64.326 63.100 -0.015 0.000 0.763 365 P CB 0.720 32.404 31.700 -0.026 0.000 0.810 366 G N 2.186 111.043 108.800 0.094 0.000 2.284 366 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.230 366 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.230 366 G C 0.908 175.945 174.900 0.229 0.000 1.021 366 G CA 0.194 45.402 45.100 0.181 0.000 0.619 366 G HN 0.495 nan 8.290 nan 0.000 0.510 367 F N 2.230 122.186 119.950 0.010 0.000 2.084 367 F HA -0.008 4.517 4.527 -0.002 0.000 0.296 367 F C 2.829 178.642 175.800 0.023 0.000 1.111 367 F CA 3.107 61.106 58.000 -0.001 0.000 1.224 367 F CB -0.144 38.791 39.000 -0.108 0.000 0.991 367 F HN 0.327 nan 8.300 nan 0.000 0.471 368 V N -2.146 117.829 119.914 0.102 0.000 2.867 368 V HA -0.217 3.901 4.120 -0.002 0.000 0.260 368 V C 1.469 177.530 176.094 -0.055 0.000 1.099 368 V CA 1.820 64.123 62.300 0.004 0.000 1.122 368 V CB -1.027 30.825 31.823 0.048 0.000 0.708 368 V HN 0.280 nan 8.190 nan 0.000 0.490 369 D N 0.884 121.263 120.400 -0.036 0.000 2.312 369 D HA 0.099 4.738 4.640 -0.002 0.000 0.211 369 D C 0.965 177.178 176.300 -0.145 0.000 0.964 369 D CA 0.592 54.534 54.000 -0.097 0.000 0.877 369 D CB -0.056 40.666 40.800 -0.131 0.000 0.924 369 D HN 0.457 nan 8.370 nan 0.000 0.515 370 L N 0.854 121.997 121.223 -0.132 0.000 2.466 370 L HA 0.149 4.487 4.340 -0.002 0.000 0.257 370 L C 1.281 178.073 176.870 -0.130 0.000 1.189 370 L CA -0.612 54.154 54.840 -0.123 0.000 0.813 370 L CB 0.328 42.302 42.059 -0.143 0.000 1.118 370 L HN -0.082 nan 8.230 nan 0.000 0.471 371 T N -1.312 113.190 114.554 -0.087 0.000 2.900 371 T HA 0.071 4.419 4.350 -0.002 0.000 0.307 371 T C 0.973 175.644 174.700 -0.049 0.000 1.065 371 T CA -0.606 61.460 62.100 -0.058 0.000 1.105 371 T CB 0.821 69.669 68.868 -0.033 0.000 0.979 371 T HN 0.511 nan 8.240 nan 0.000 0.544 372 L N 1.094 122.307 121.223 -0.017 0.000 2.081 372 L HA -0.102 4.237 4.340 -0.002 0.000 0.212 372 L C 2.416 179.314 176.870 0.048 0.000 1.080 372 L CA 2.305 57.149 54.840 0.006 0.000 0.754 372 L CB -1.290 40.786 42.059 0.028 0.000 0.893 372 L HN 1.017 nan 8.230 nan 0.000 0.433 373 H N -0.911 118.146 119.070 -0.023 0.000 2.357 373 H HA -0.119 4.437 4.556 -0.001 0.000 0.301 373 H C 1.779 177.133 175.328 0.043 0.000 1.082 373 H CA 2.035 58.084 56.048 0.001 0.000 1.342 373 H CB -0.058 29.681 29.762 -0.037 0.000 1.389 373 H HN 0.391 nan 8.280 nan 0.000 0.511 374 D N 0.091 120.492 120.400 0.002 0.000 2.144 374 D HA -0.134 4.505 4.640 -0.002 0.000 0.200 374 D C 2.140 178.499 176.300 0.099 0.000 0.978 374 D CA 1.002 55.048 54.000 0.076 0.000 0.833 374 D CB -0.201 40.660 40.800 0.102 0.000 0.961 374 D HN 0.583 nan 8.370 nan 0.000 0.470 375 Q N 0.165 119.922 119.800 -0.071 0.000 2.050 375 Q HA -0.089 4.250 4.340 -0.002 0.000 0.202 375 Q C 2.391 178.490 176.000 0.165 0.000 0.980 375 Q CA 0.874 56.599 55.803 -0.130 0.000 0.840 375 Q CB -0.048 28.529 28.738 -0.268 0.000 0.898 375 Q HN 0.140 nan 8.270 nan 0.000 0.424 376 V N 0.988 120.960 119.914 0.096 0.000 2.252 376 V HA -0.340 3.778 4.120 -0.002 0.000 0.249 376 V C 2.377 178.539 176.094 0.114 0.000 1.056 376 V CA 2.285 64.644 62.300 0.099 0.000 1.022 376 V CB -0.922 30.923 31.823 0.037 0.000 0.641 376 V HN 0.556 nan 8.190 nan 0.000 0.445 377 H N -0.670 118.389 119.070 -0.018 0.000 2.352 377 H HA -0.152 4.404 4.556 0.000 0.000 0.299 377 H C 2.185 177.585 175.328 0.121 0.000 1.097 377 H CA 1.813 57.875 56.048 0.023 0.000 1.311 377 H CB 0.094 29.863 29.762 0.011 0.000 1.377 377 H HN 0.265 nan 8.280 nan 0.000 0.504 378 L N 0.848 122.149 121.223 0.129 0.000 2.109 378 L HA -0.091 4.248 4.340 -0.002 0.000 0.207 378 L C 2.846 179.804 176.870 0.148 0.000 1.086 378 L CA 0.920 55.822 54.840 0.104 0.000 0.760 378 L CB -1.052 41.176 42.059 0.282 0.000 0.910 378 L HN 0.285 nan 8.230 nan 0.000 0.437 379 L N -1.065 120.301 121.223 0.238 0.000 2.109 379 L HA -0.114 4.225 4.340 -0.002 0.000 0.207 379 L C 1.323 178.377 176.870 0.307 0.000 1.086 379 L CA 0.431 55.429 54.840 0.264 0.000 0.760 379 L CB -0.104 42.115 42.059 0.267 0.000 0.910 379 L HN 0.264 nan 8.230 nan 0.000 0.437 383 W N -0.055 121.288 121.300 0.071 0.000 2.342 383 W HA -0.116 4.573 4.660 0.048 0.000 0.297 383 W C 1.119 177.645 176.519 0.013 0.000 1.213 383 W CA 1.469 58.844 57.345 0.051 0.000 1.251 383 W CB -1.028 28.472 29.460 0.066 0.000 1.136 383 W HN 0.303 nan 8.180 nan 0.000 0.526 384 L N 1.874 122.415 121.223 -1.136 0.000 2.072 384 L HA -0.090 4.248 4.340 -0.002 0.000 0.205 384 L C 2.606 179.224 176.870 -0.420 0.000 1.079 384 L CA 2.007 56.254 54.840 -0.988 0.000 0.752 384 L CB -1.022 40.212 42.059 -1.376 0.000 0.906 384 L HN -0.022 nan 8.230 nan 0.000 0.436 385 E N -0.444 119.557 120.200 -0.332 0.000 2.085 385 E HA -0.250 4.099 4.350 -0.002 0.000 0.194 385 E C 2.223 178.761 176.600 -0.104 0.000 0.994 385 E CA 1.745 58.039 56.400 -0.176 0.000 0.801 385 E CB -0.234 29.392 29.700 -0.123 0.000 0.743 385 E HN 0.551 nan 8.360 nan 0.000 0.453 386 I N 0.914 121.432 120.570 -0.087 0.000 2.252 386 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 386 I C 2.328 178.405 176.117 -0.067 0.000 1.102 386 I CA 0.856 62.106 61.300 -0.084 0.000 1.385 386 I CB -0.172 37.779 38.000 -0.081 0.000 1.064 386 I HN 0.081 nan 8.210 nan 0.000 0.414 387 L N -0.326 120.881 121.223 -0.027 0.000 2.046 387 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 387 L C 2.640 179.494 176.870 -0.027 0.000 1.077 387 L CA 1.453 56.297 54.840 0.008 0.000 0.747 387 L CB -0.441 41.669 42.059 0.085 0.000 0.896 387 L HN 0.269 nan 8.230 nan 0.000 0.432 388 M N -0.655 118.905 119.600 -0.067 0.000 2.117 388 M HA -0.248 4.231 4.480 -0.002 0.000 0.262 388 M C 2.389 178.669 176.300 -0.032 0.000 1.065 388 M CA 1.793 57.042 55.300 -0.085 0.000 1.114 388 M CB -0.282 32.246 32.600 -0.119 0.000 1.361 388 M HN 0.220 nan 8.290 nan 0.000 0.408 389 I N 0.100 120.693 120.570 0.039 0.000 2.286 389 I HA -0.209 3.960 4.170 -0.002 0.000 0.248 389 I C 2.220 178.535 176.117 0.331 0.000 1.115 389 I CA 1.527 62.951 61.300 0.206 0.000 1.392 389 I CB -0.397 37.747 38.000 0.239 0.000 1.065 389 I HN 0.314 nan 8.210 nan 0.000 0.418 390 G N 0.933 109.869 108.800 0.226 0.000 2.421 390 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.216 390 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.216 390 G C 1.558 176.498 174.900 0.065 0.000 1.171 390 G CA 0.867 46.103 45.100 0.227 0.000 0.775 390 G HN 0.388 nan 8.290 nan 0.000 0.543 391 L N 0.851 122.042 121.223 -0.053 0.000 2.012 391 L HA -0.049 4.290 4.340 -0.002 0.000 0.210 391 L C 2.892 179.627 176.870 -0.225 0.000 1.073 391 L CA 1.614 56.320 54.840 -0.223 0.000 0.748 391 L CB -0.638 41.201 42.059 -0.367 0.000 0.891 391 L HN 0.082 nan 8.230 nan 0.000 0.431 392 V N -0.700 119.128 119.914 -0.145 0.000 2.407 392 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 392 V C 2.167 178.252 176.094 -0.016 0.000 1.055 392 V CA 2.037 64.247 62.300 -0.149 0.000 1.049 392 V CB -0.912 30.779 31.823 -0.221 0.000 0.662 392 V HN 0.758 nan 8.190 nan 0.000 0.455 393 W N 1.376 122.608 121.300 -0.112 0.000 2.354 393 W HA -0.189 4.467 4.660 -0.006 0.000 0.315 393 W C 2.586 178.936 176.519 -0.281 0.000 1.206 393 W CA 1.645 58.816 57.345 -0.290 0.000 1.290 393 W CB -0.354 28.498 29.460 -1.013 0.000 1.152 393 W HN 0.150 nan 8.180 nan 0.000 0.489 394 R N 0.281 120.562 120.500 -0.365 0.000 2.139 394 R HA -0.154 4.184 4.340 -0.002 0.000 0.243 394 R C 2.132 178.237 176.300 -0.324 0.000 1.145 394 R CA 1.980 57.854 56.100 -0.376 0.000 0.976 394 R CB -0.715 29.452 30.300 -0.221 0.000 0.866 394 R HN 0.088 nan 8.270 nan 0.000 0.449 395 S N 0.388 115.921 115.700 -0.278 0.000 2.593 395 S HA 0.080 4.548 4.470 -0.002 0.000 0.217 395 S C 1.622 176.131 174.600 -0.152 0.000 0.966 395 S CA 0.182 58.266 58.200 -0.193 0.000 0.914 395 S CB 0.114 63.167 63.200 -0.245 0.000 0.776 395 S HN 0.231 nan 8.310 nan 0.000 0.523 396 M N 1.407 120.855 119.600 -0.254 0.000 2.065 396 M HA -0.125 4.354 4.480 -0.002 0.000 0.259 396 M C 1.485 177.652 176.300 -0.222 0.000 1.069 396 M CA 1.504 56.664 55.300 -0.233 0.000 1.110 396 M CB -0.336 32.049 32.600 -0.359 0.000 1.328 396 M HN 0.247 nan 8.290 nan 0.000 0.405 397 E N -0.688 119.331 120.200 -0.302 0.000 2.463 397 E HA -0.048 4.301 4.350 -0.002 0.000 0.191 397 E C -0.425 175.835 176.600 -0.567 0.000 1.083 397 E CA 0.445 56.605 56.400 -0.399 0.000 0.872 397 E CB -0.216 29.204 29.700 -0.467 0.000 0.966 397 E HN 0.620 nan 8.360 nan 0.000 0.491 398 H N -0.191 118.784 119.070 -0.157 0.000 2.379 398 H HA 0.227 4.783 4.556 -0.000 0.000 0.229 398 H C -2.572 172.689 175.328 -0.112 0.000 1.423 398 H CA -1.930 54.043 56.048 -0.124 0.000 1.375 398 H CB 0.428 30.112 29.762 -0.130 0.000 1.592 398 H HN 0.003 nan 8.280 nan 0.000 0.507 399 P HA -0.015 nan 4.420 nan 0.000 0.263 399 P C 1.211 178.498 177.300 -0.023 0.000 1.175 399 P CA 1.461 64.536 63.100 -0.041 0.000 0.761 399 P CB 0.691 32.361 31.700 -0.050 0.000 0.794 400 G N 1.431 110.212 108.800 -0.031 0.000 2.189 400 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.267 400 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.267 400 G C -0.003 174.888 174.900 -0.014 0.000 0.975 400 G CA 0.304 45.392 45.100 -0.019 0.000 0.644 400 G HN 0.570 nan 8.290 nan 0.000 0.537 401 K N -0.865 119.516 120.400 -0.032 0.000 2.435 401 K HA 0.754 5.073 4.320 -0.002 0.000 0.251 401 K C -0.553 175.971 176.600 -0.128 0.000 0.954 401 K CA -0.933 55.326 56.287 -0.047 0.000 0.820 401 K CB 2.048 34.531 32.500 -0.028 0.000 1.292 401 K HN 0.070 nan 8.250 nan 0.000 0.436 402 L N 2.855 123.972 121.223 -0.177 0.000 2.325 402 L HA 0.420 4.759 4.340 -0.002 0.000 0.281 402 L C -0.569 176.104 176.870 -0.328 0.000 1.004 402 L CA -0.726 53.896 54.840 -0.365 0.000 0.823 402 L CB 1.371 43.050 42.059 -0.635 0.000 1.236 402 L HN 0.435 nan 8.230 nan 0.000 0.415 403 L N 3.332 124.333 121.223 -0.370 0.000 2.387 403 L HA 0.194 4.532 4.340 -0.002 0.000 0.267 403 L C 0.551 177.249 176.870 -0.287 0.000 1.197 403 L CA 0.043 54.699 54.840 -0.306 0.000 1.070 403 L CB -0.048 41.801 42.059 -0.349 0.000 1.349 403 L HN 0.552 nan 8.230 nan 0.000 0.422 404 F N 2.772 122.625 119.950 -0.163 0.000 2.234 404 F HA 0.079 4.601 4.527 -0.009 0.000 0.299 404 F C 1.392 177.125 175.800 -0.112 0.000 1.087 404 F CA 0.930 58.860 58.000 -0.117 0.000 1.340 404 F CB 0.006 38.961 39.000 -0.075 0.000 1.031 404 F HN 0.529 nan 8.300 nan 0.000 0.500 405 A N -1.671 121.166 122.820 0.029 0.000 2.608 405 A HA 0.484 4.803 4.320 -0.002 0.000 0.292 405 A C -2.163 175.321 177.584 -0.166 0.000 1.066 405 A CA -1.031 50.945 52.037 -0.102 0.000 0.676 405 A CB 0.290 19.272 19.000 -0.031 0.000 1.277 405 A HN -0.171 nan 8.150 nan 0.000 0.413 406 P HA -0.111 nan 4.420 nan 0.000 0.219 406 P C 0.603 177.878 177.300 -0.041 0.000 1.146 406 P CA 1.724 64.680 63.100 -0.241 0.000 0.808 406 P CB 0.039 31.524 31.700 -0.359 0.000 0.779 407 N N -0.893 117.855 118.700 0.080 0.000 2.279 407 N HA 0.114 4.853 4.740 -0.002 0.000 0.226 407 N C -0.239 175.421 175.510 0.249 0.000 1.126 407 N CA -0.114 53.072 53.050 0.227 0.000 0.846 407 N CB -0.208 38.497 38.487 0.363 0.000 1.050 407 N HN 0.048 nan 8.380 nan 0.000 0.502 408 L N 0.525 121.816 121.223 0.113 0.000 2.457 408 L HA 0.466 4.805 4.340 -0.002 0.000 0.259 408 L C -1.671 175.225 176.870 0.043 0.000 1.377 408 L CA -0.551 54.331 54.840 0.071 0.000 0.887 408 L CB 0.768 42.873 42.059 0.076 0.000 1.085 408 L HN -0.023 nan 8.230 nan 0.000 0.509 409 L N 2.884 124.099 121.223 -0.015 0.000 2.276 409 L HA 0.585 4.924 4.340 -0.002 0.000 0.286 409 L C -0.768 176.083 176.870 -0.032 0.000 1.061 409 L CA 0.201 55.012 54.840 -0.050 0.000 0.807 409 L CB 1.288 43.281 42.059 -0.109 0.000 1.177 409 L HN 0.379 nan 8.230 nan 0.000 0.429 410 L N 3.377 124.628 121.223 0.046 0.000 2.365 410 L HA 0.487 4.826 4.340 -0.002 0.000 0.273 410 L C -0.633 176.319 176.870 0.137 0.000 1.000 410 L CA -0.904 53.983 54.840 0.079 0.000 0.819 410 L CB 1.940 44.152 42.059 0.255 0.000 1.284 410 L HN 0.462 nan 8.230 nan 0.000 0.418 411 D N 0.421 120.870 120.400 0.083 0.000 2.354 411 D HA 0.157 4.796 4.640 -0.002 0.000 0.247 411 D C 1.146 177.567 176.300 0.202 0.000 1.138 411 D CA -0.400 53.657 54.000 0.095 0.000 0.958 411 D CB 1.043 41.852 40.800 0.014 0.000 1.144 411 D HN 0.471 nan 8.370 nan 0.000 0.458 412 R N 1.174 121.786 120.500 0.187 0.000 2.159 412 R HA -0.154 4.185 4.340 -0.002 0.000 0.237 412 R C 0.900 177.176 176.300 -0.039 0.000 1.131 412 R CA 1.063 57.257 56.100 0.157 0.000 0.982 412 R CB -0.288 30.080 30.300 0.113 0.000 0.868 412 R HN 0.259 nan 8.270 nan 0.000 0.453 413 N N 1.339 120.021 118.700 -0.030 0.000 2.205 413 N HA -0.185 4.554 4.740 -0.002 0.000 0.186 413 N C 1.500 176.941 175.510 -0.115 0.000 1.015 413 N CA 1.607 54.619 53.050 -0.064 0.000 0.862 413 N CB -0.128 38.334 38.487 -0.041 0.000 0.986 413 N HN 0.556 nan 8.380 nan 0.000 0.429 414 Q N -0.611 119.101 119.800 -0.146 0.000 2.389 414 Q HA 0.106 4.445 4.340 -0.002 0.000 0.204 414 Q C 2.018 177.801 176.000 -0.362 0.000 0.944 414 Q CA 0.668 56.352 55.803 -0.198 0.000 0.908 414 Q CB 0.025 28.636 28.738 -0.213 0.000 1.002 414 Q HN 0.344 nan 8.270 nan 0.000 0.493 415 G N 1.280 109.709 108.800 -0.619 0.000 2.443 415 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.219 415 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.219 415 G C 0.512 175.148 174.900 -0.441 0.000 1.131 415 G CA 0.130 44.659 45.100 -0.951 0.000 0.775 415 G HN 0.159 nan 8.290 nan 0.000 0.547 419 E N 1.848 122.063 120.200 0.025 0.000 2.159 419 E HA 0.452 4.801 4.350 -0.002 0.000 0.272 419 E C 1.109 177.741 176.600 0.054 0.000 1.138 419 E CA 1.124 57.540 56.400 0.025 0.000 0.915 419 E CB 0.352 30.071 29.700 0.032 0.000 1.028 419 E HN 1.389 nan 8.360 nan 0.000 0.423 420 G N 4.171 112.964 108.800 -0.012 0.000 2.176 420 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.232 420 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.232 420 G C 0.639 175.440 174.900 -0.164 0.000 0.986 420 G CA 0.352 45.432 45.100 -0.033 0.000 0.643 420 G HN 0.621 nan 8.290 nan 0.000 0.522 421 M N 0.199 119.662 119.600 -0.230 0.000 2.476 421 M HA 0.309 4.787 4.480 -0.002 0.000 0.262 421 M C 2.314 178.507 176.300 -0.179 0.000 1.111 421 M CA 1.442 56.550 55.300 -0.319 0.000 1.127 421 M CB 0.119 32.525 32.600 -0.323 0.000 1.376 421 M HN 0.264 nan 8.290 nan 0.000 0.465 422 V N 0.893 120.697 119.914 -0.183 0.000 2.490 422 V HA -0.246 3.873 4.120 -0.002 0.000 0.250 422 V C 1.598 177.696 176.094 0.006 0.000 1.061 422 V CA 2.155 64.381 62.300 -0.124 0.000 1.064 422 V CB -0.290 31.462 31.823 -0.118 0.000 0.670 422 V HN 0.497 nan 8.190 nan 0.000 0.461 423 E N 0.163 120.357 120.200 -0.010 0.000 2.110 423 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 423 E C 1.998 178.628 176.600 0.050 0.000 0.988 423 E CA 1.845 58.258 56.400 0.021 0.000 0.804 423 E CB -0.205 29.499 29.700 0.006 0.000 0.745 423 E HN 0.640 nan 8.360 nan 0.000 0.458 424 I N -0.467 120.129 120.570 0.043 0.000 2.406 424 I HA -0.144 4.025 4.170 -0.002 0.000 0.249 424 I C 1.751 177.950 176.117 0.137 0.000 1.122 424 I CA 0.854 62.188 61.300 0.056 0.000 1.431 424 I CB -0.715 37.291 38.000 0.009 0.000 1.087 424 I HN 0.043 nan 8.210 nan 0.000 0.424 425 F N 2.343 122.269 119.950 -0.040 0.000 2.126 425 F HA -0.220 4.304 4.527 -0.006 0.000 0.299 425 F C 2.334 178.118 175.800 -0.027 0.000 1.096 425 F CA 1.648 59.638 58.000 -0.017 0.000 1.255 425 F CB -0.619 38.378 39.000 -0.004 0.000 0.997 425 F HN 0.122 nan 8.300 nan 0.000 0.479 426 D N -0.586 119.918 120.400 0.173 0.000 2.144 426 D HA -0.165 4.473 4.640 -0.002 0.000 0.200 426 D C 2.425 178.757 176.300 0.053 0.000 0.978 426 D CA 1.175 55.227 54.000 0.086 0.000 0.833 426 D CB -0.363 40.477 40.800 0.066 0.000 0.961 426 D HN 0.255 nan 8.370 nan 0.000 0.470 427 M N -0.127 119.520 119.600 0.077 0.000 2.132 427 M HA -0.093 4.386 4.480 -0.002 0.000 0.263 427 M C 2.214 178.545 176.300 0.051 0.000 1.065 427 M CA 0.940 56.320 55.300 0.133 0.000 1.122 427 M CB -0.096 32.598 32.600 0.156 0.000 1.365 427 M HN -0.010 nan 8.290 nan 0.000 0.411 428 L N -0.165 121.034 121.223 -0.039 0.000 2.046 428 L HA -0.220 4.118 4.340 -0.002 0.000 0.208 428 L C 2.307 179.078 176.870 -0.164 0.000 1.077 428 L CA 1.153 55.908 54.840 -0.141 0.000 0.747 428 L CB -0.592 41.327 42.059 -0.232 0.000 0.896 428 L HN 0.318 nan 8.230 nan 0.000 0.432 429 L N -0.586 120.562 121.223 -0.125 0.000 2.083 429 L HA -0.199 4.140 4.340 -0.002 0.000 0.209 429 L C 2.870 179.678 176.870 -0.104 0.000 1.083 429 L CA 1.080 55.851 54.840 -0.116 0.000 0.752 429 L CB -0.728 41.294 42.059 -0.062 0.000 0.899 429 L HN 0.248 nan 8.230 nan 0.000 0.433 430 A N -0.249 122.525 122.820 -0.077 0.000 1.908 430 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 430 A C 2.368 179.869 177.584 -0.138 0.000 1.181 430 A CA 2.437 54.421 52.037 -0.088 0.000 0.627 430 A CB -0.943 18.011 19.000 -0.077 0.000 0.818 430 A HN 0.408 nan 8.150 nan 0.000 0.445 431 T N -0.627 113.822 114.554 -0.174 0.000 2.746 431 T HA -0.134 4.215 4.350 -0.002 0.000 0.267 431 T C 2.263 176.665 174.700 -0.496 0.000 1.039 431 T CA 1.653 63.554 62.100 -0.331 0.000 1.142 431 T CB -0.402 68.254 68.868 -0.354 0.000 0.866 431 T HN 0.536 nan 8.240 nan 0.000 0.444 432 S N 0.868 116.352 115.700 -0.358 0.000 2.359 432 S HA -0.162 4.307 4.470 -0.002 0.000 0.224 432 S C 2.374 176.913 174.600 -0.103 0.000 1.035 432 S CA 1.874 59.927 58.200 -0.246 0.000 1.018 432 S CB -0.658 62.426 63.200 -0.193 0.000 0.876 432 S HN 0.465 nan 8.310 nan 0.000 0.448 433 S N 0.764 116.405 115.700 -0.098 0.000 2.368 433 S HA -0.136 4.332 4.470 -0.002 0.000 0.225 433 S C 2.050 176.647 174.600 -0.005 0.000 1.030 433 S CA 1.674 59.844 58.200 -0.050 0.000 0.999 433 S CB -0.543 62.624 63.200 -0.055 0.000 0.844 433 S HN 0.570 nan 8.310 nan 0.000 0.459 434 R N 0.598 121.089 120.500 -0.016 0.000 2.081 434 R HA 0.068 4.407 4.340 -0.002 0.000 0.235 434 R C 1.987 178.417 176.300 0.217 0.000 1.131 434 R CA 1.901 58.033 56.100 0.054 0.000 0.960 434 R CB -1.193 29.112 30.300 0.008 0.000 0.856 434 R HN 0.616 nan 8.270 nan 0.000 0.436 435 F N -0.122 119.833 119.950 0.007 0.000 2.134 435 F HA -0.157 4.368 4.527 -0.004 0.000 0.299 435 F C 2.641 178.446 175.800 0.008 0.000 1.097 435 F CA 0.904 58.925 58.000 0.036 0.000 1.264 435 F CB -0.172 38.864 39.000 0.060 0.000 1.001 435 F HN 0.117 nan 8.300 nan 0.000 0.479 436 R N 0.578 121.179 120.500 0.168 0.000 2.073 436 R HA -0.181 4.158 4.340 -0.002 0.000 0.234 436 R C 2.261 178.581 176.300 0.034 0.000 1.134 436 R CA 1.391 57.519 56.100 0.047 0.000 0.952 436 R CB -0.269 30.023 30.300 -0.013 0.000 0.850 436 R HN 0.256 nan 8.270 nan 0.000 0.433 437 M N -0.319 119.304 119.600 0.038 0.000 2.144 437 M HA -0.231 4.248 4.480 -0.002 0.000 0.260 437 M C 2.050 178.368 176.300 0.031 0.000 1.067 437 M CA 1.715 57.030 55.300 0.024 0.000 1.095 437 M CB -0.135 32.479 32.600 0.022 0.000 1.365 437 M HN 0.241 nan 8.290 nan 0.000 0.406 438 M N -0.303 119.332 119.600 0.058 0.000 2.561 438 M HA 0.032 4.511 4.480 -0.002 0.000 0.238 438 M C -0.168 176.149 176.300 0.028 0.000 1.131 438 M CA 0.188 55.516 55.300 0.045 0.000 1.046 438 M CB -0.043 32.597 32.600 0.066 0.000 1.532 438 M HN 0.270 nan 8.290 nan 0.000 0.497 439 N N 2.052 120.770 118.700 0.029 0.000 2.714 439 N HA -0.171 4.568 4.740 -0.002 0.000 0.253 439 N C -0.546 174.984 175.510 0.035 0.000 1.024 439 N CA 0.282 53.345 53.050 0.021 0.000 0.726 439 N CB -1.374 37.118 38.487 0.008 0.000 0.908 439 N HN 0.270 nan 8.380 nan 0.000 0.542 440 L N 1.029 122.279 121.223 0.045 0.000 2.540 440 L HA -0.054 4.285 4.340 -0.002 0.000 0.276 440 L C 0.795 177.767 176.870 0.170 0.000 1.212 440 L CA 0.968 55.831 54.840 0.037 0.000 0.893 440 L CB 0.590 42.596 42.059 -0.087 0.000 1.138 440 L HN 0.105 nan 8.230 nan 0.000 0.491 441 Q N 3.376 123.234 119.800 0.097 0.000 2.193 441 Q HA 0.326 4.665 4.340 -0.002 0.000 0.246 441 Q C 0.971 176.990 176.000 0.031 0.000 0.959 441 Q CA 0.157 56.043 55.803 0.138 0.000 0.904 441 Q CB 1.087 29.861 28.738 0.060 0.000 1.238 441 Q HN 0.863 nan 8.270 nan 0.000 0.469 442 G N 0.874 109.720 108.800 0.077 0.000 2.418 442 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.217 442 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.217 442 G C 0.992 175.811 174.900 -0.135 0.000 1.158 442 G CA 0.830 45.844 45.100 -0.144 0.000 0.771 442 G HN 0.567 nan 8.290 nan 0.000 0.545 443 E N 0.614 120.785 120.200 -0.048 0.000 2.118 443 E HA -0.069 4.280 4.350 -0.002 0.000 0.195 443 E C 2.427 178.978 176.600 -0.081 0.000 0.992 443 E CA 1.286 57.659 56.400 -0.046 0.000 0.804 443 E CB -0.104 29.593 29.700 -0.004 0.000 0.741 443 E HN 0.613 nan 8.360 nan 0.000 0.458 444 E N -0.370 119.777 120.200 -0.088 0.000 2.072 444 E HA -0.145 4.203 4.350 -0.002 0.000 0.190 444 E C 1.828 178.328 176.600 -0.167 0.000 0.982 444 E CA 0.702 57.040 56.400 -0.103 0.000 0.803 444 E CB -0.213 29.435 29.700 -0.086 0.000 0.755 444 E HN 0.224 nan 8.360 nan 0.000 0.453 445 F N 2.221 121.918 119.950 -0.421 0.000 2.065 445 F HA -0.266 4.257 4.527 -0.006 0.000 0.298 445 F C 2.280 177.850 175.800 -0.383 0.000 1.112 445 F CA 1.802 59.465 58.000 -0.561 0.000 1.212 445 F CB -0.696 37.588 39.000 -1.193 0.000 0.975 445 F HN -0.080 nan 8.300 nan 0.000 0.476 446 V N -1.274 118.257 119.914 -0.638 0.000 2.469 446 V HA -0.291 3.828 4.120 -0.002 0.000 0.251 446 V C 2.389 178.302 176.094 -0.302 0.000 1.064 446 V CA 1.812 63.790 62.300 -0.536 0.000 1.066 446 V CB -2.059 29.631 31.823 -0.223 0.000 0.667 446 V HN 0.569 nan 8.190 nan 0.000 0.461 447 C N 0.111 119.280 119.300 -0.218 0.000 2.446 447 C HA 0.030 4.489 4.460 -0.002 0.000 0.277 447 C C 2.760 177.670 174.990 -0.134 0.000 1.275 447 C CA 1.168 60.108 59.018 -0.130 0.000 1.727 447 C CB -1.213 26.473 27.740 -0.089 0.000 2.010 447 C HN 0.612 nan 8.230 nan 0.000 0.486 448 L N 0.985 122.097 121.223 -0.186 0.000 2.083 448 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 448 L C 2.714 179.500 176.870 -0.140 0.000 1.083 448 L CA 1.748 56.506 54.840 -0.137 0.000 0.752 448 L CB -0.677 41.309 42.059 -0.122 0.000 0.899 448 L HN 0.462 nan 8.230 nan 0.000 0.433 449 K N -0.348 119.887 120.400 -0.275 0.000 2.116 449 K HA -0.089 4.230 4.320 -0.002 0.000 0.203 449 K C 2.127 178.766 176.600 0.065 0.000 1.052 449 K CA 1.265 57.422 56.287 -0.217 0.000 0.952 449 K CB 0.122 32.267 32.500 -0.591 0.000 0.729 449 K HN 0.079 nan 8.250 nan 0.000 0.446 450 S N 1.357 117.117 115.700 0.101 0.000 2.382 450 S HA -0.079 4.390 4.470 -0.002 0.000 0.228 450 S C 1.861 176.483 174.600 0.036 0.000 1.027 450 S CA 1.194 59.458 58.200 0.107 0.000 0.991 450 S CB -0.202 63.002 63.200 0.008 0.000 0.823 450 S HN 0.283 nan 8.310 nan 0.000 0.469 451 I N 1.236 121.807 120.570 0.001 0.000 2.179 451 I HA -0.198 3.971 4.170 -0.002 0.000 0.242 451 I C 2.015 178.139 176.117 0.012 0.000 1.088 451 I CA 1.179 62.477 61.300 -0.003 0.000 1.357 451 I CB -0.340 37.651 38.000 -0.015 0.000 1.051 451 I HN 0.256 nan 8.210 nan 0.000 0.409 452 I N 0.038 120.619 120.570 0.017 0.000 2.151 452 I HA -0.339 3.829 4.170 -0.002 0.000 0.243 452 I C 2.524 178.669 176.117 0.047 0.000 1.080 452 I CA 1.285 62.598 61.300 0.020 0.000 1.339 452 I CB -0.348 37.659 38.000 0.011 0.000 1.039 452 I HN 0.255 nan 8.210 nan 0.000 0.409 453 L N 0.743 122.027 121.223 0.101 0.000 1.990 453 L HA -0.227 4.112 4.340 -0.002 0.000 0.213 453 L C 2.270 179.200 176.870 0.099 0.000 1.072 453 L CA 2.015 56.927 54.840 0.121 0.000 0.755 453 L CB -0.501 41.616 42.059 0.096 0.000 0.889 453 L HN 0.142 nan 8.230 nan 0.000 0.432 454 L N -0.848 120.418 121.223 0.072 0.000 2.179 454 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 454 L C 2.162 179.033 176.870 0.001 0.000 1.096 454 L CA 1.247 56.123 54.840 0.060 0.000 0.779 454 L CB -0.542 41.541 42.059 0.039 0.000 0.922 454 L HN 0.430 nan 8.230 nan 0.000 0.443 455 N N -0.659 118.040 118.700 -0.003 0.000 2.336 455 N HA -0.096 4.643 4.740 -0.002 0.000 0.177 455 N C 1.874 177.344 175.510 -0.066 0.000 1.018 455 N CA 0.917 53.953 53.050 -0.024 0.000 0.878 455 N CB 0.219 38.696 38.487 -0.017 0.000 0.997 455 N HN -0.034 nan 8.380 nan 0.000 0.433 456 S N -1.184 114.482 115.700 -0.055 0.000 2.382 456 S HA -0.004 4.465 4.470 -0.002 0.000 0.228 456 S C 1.527 176.068 174.600 -0.098 0.000 1.027 456 S CA 1.274 59.427 58.200 -0.079 0.000 0.991 456 S CB -0.445 62.726 63.200 -0.048 0.000 0.823 456 S HN 0.585 nan 8.310 nan 0.000 0.469 457 G N -0.023 108.717 108.800 -0.099 0.000 3.393 457 G HA2 0.201 4.160 3.960 -0.002 0.000 0.255 457 G HA3 0.201 4.160 3.960 -0.002 0.000 0.255 457 G C 0.910 175.789 174.900 -0.035 0.000 1.097 457 G CA -0.171 44.893 45.100 -0.060 0.000 0.780 457 G HN 0.342 nan 8.290 nan 0.000 0.540 458 V N -0.146 119.671 119.914 -0.162 0.000 2.759 458 V HA -0.083 4.036 4.120 -0.002 0.000 0.256 458 V C 2.032 178.111 176.094 -0.025 0.000 1.080 458 V CA 1.303 63.398 62.300 -0.341 0.000 1.101 458 V CB -0.454 31.300 31.823 -0.115 0.000 0.698 458 V HN 0.468 nan 8.190 nan 0.000 0.477 459 Y N 0.772 121.028 120.300 -0.073 0.000 2.365 459 Y HA 0.022 4.572 4.550 -0.001 0.000 0.293 459 Y C 2.403 178.369 175.900 0.108 0.000 1.119 459 Y CA 1.095 59.210 58.100 0.024 0.000 1.203 459 Y CB -1.109 37.368 38.460 0.028 0.000 1.026 459 Y HN 0.276 nan 8.280 nan 0.000 0.549 460 T N 0.968 115.714 114.554 0.320 0.000 3.650 460 T HA 0.037 4.385 4.350 -0.002 0.000 0.254 460 T C 0.156 175.090 174.700 0.390 0.000 1.130 460 T CA 0.398 62.670 62.100 0.287 0.000 0.984 460 T CB -1.302 67.745 68.868 0.299 0.000 1.039 460 T HN -0.026 nan 8.240 nan 0.000 0.586 474 H N 2.162 121.320 119.070 0.148 0.000 2.357 474 H HA -0.091 4.463 4.556 -0.003 0.000 0.296 474 H C 2.007 177.403 175.328 0.114 0.000 1.108 474 H CA 2.306 58.419 56.048 0.107 0.000 1.273 474 H CB -0.149 29.655 29.762 0.070 0.000 1.367 474 H HN 0.207 nan 8.280 nan 0.000 0.498 475 I N 1.070 121.638 120.570 -0.004 0.000 2.353 475 I HA -0.211 3.958 4.170 -0.002 0.000 0.248 475 I C 2.235 178.352 176.117 -0.000 0.000 1.119 475 I CA 2.013 63.275 61.300 -0.063 0.000 1.417 475 I CB -0.956 37.117 38.000 0.121 0.000 1.078 475 I HN 0.639 nan 8.210 nan 0.000 0.421 476 H N 1.249 120.297 119.070 -0.037 0.000 2.470 476 H HA -0.043 4.511 4.556 -0.003 0.000 0.289 476 H C 2.033 177.336 175.328 -0.041 0.000 1.033 476 H CA 0.932 56.966 56.048 -0.023 0.000 1.331 476 H CB -0.349 29.417 29.762 0.006 0.000 1.414 476 H HN 0.243 nan 8.280 nan 0.000 0.545 477 R N 0.276 120.643 120.500 -0.221 0.000 2.115 477 R HA -0.019 4.320 4.340 -0.002 0.000 0.230 477 R C 2.606 178.786 176.300 -0.200 0.000 1.111 477 R CA 1.118 57.067 56.100 -0.253 0.000 0.976 477 R CB 0.074 30.319 30.300 -0.093 0.000 0.870 477 R HN 0.149 nan 8.270 nan 0.000 0.445 478 V N 0.716 120.496 119.914 -0.223 0.000 2.453 478 V HA -0.191 3.928 4.120 -0.002 0.000 0.247 478 V C 2.100 178.117 176.094 -0.128 0.000 1.048 478 V CA 1.451 63.631 62.300 -0.199 0.000 1.049 478 V CB -0.289 31.367 31.823 -0.279 0.000 0.672 478 V HN 0.300 nan 8.190 nan 0.000 0.457 479 L N -0.276 120.880 121.223 -0.111 0.000 2.083 479 L HA -0.176 4.163 4.340 -0.002 0.000 0.209 479 L C 2.331 179.152 176.870 -0.083 0.000 1.083 479 L CA 1.458 56.256 54.840 -0.070 0.000 0.752 479 L CB -0.582 41.461 42.059 -0.026 0.000 0.899 479 L HN 0.334 nan 8.230 nan 0.000 0.433 480 D N -0.292 120.028 120.400 -0.133 0.000 2.117 480 D HA -0.182 4.457 4.640 -0.002 0.000 0.197 480 D C 2.157 178.405 176.300 -0.088 0.000 0.987 480 D CA 0.870 54.797 54.000 -0.123 0.000 0.829 480 D CB -0.072 40.617 40.800 -0.186 0.000 0.961 480 D HN -0.051 nan 8.370 nan 0.000 0.460 481 K N 0.760 121.104 120.400 -0.093 0.000 2.103 481 K HA -0.056 4.263 4.320 -0.002 0.000 0.207 481 K C 2.111 178.674 176.600 -0.061 0.000 1.048 481 K CA 0.643 56.886 56.287 -0.074 0.000 0.930 481 K CB -0.547 31.907 32.500 -0.077 0.000 0.716 481 K HN 0.277 nan 8.250 nan 0.000 0.444 482 I N -0.060 120.475 120.570 -0.059 0.000 2.286 482 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 482 I C 1.915 178.012 176.117 -0.033 0.000 1.104 482 I CA 1.097 62.369 61.300 -0.047 0.000 1.397 482 I CB -0.575 37.398 38.000 -0.047 0.000 1.072 482 I HN 0.059 nan 8.210 nan 0.000 0.417 483 T N 0.569 115.105 114.554 -0.031 0.000 2.653 483 T HA -0.236 4.113 4.350 -0.002 0.000 0.268 483 T C 1.508 176.204 174.700 -0.006 0.000 1.035 483 T CA 1.958 64.049 62.100 -0.016 0.000 1.154 483 T CB -0.410 68.448 68.868 -0.017 0.000 0.862 483 T HN 0.308 nan 8.240 nan 0.000 0.441 484 D N 0.639 121.029 120.400 -0.016 0.000 2.149 484 D HA -0.067 4.572 4.640 -0.002 0.000 0.198 484 D C 2.363 178.674 176.300 0.018 0.000 0.990 484 D CA 1.236 55.234 54.000 -0.003 0.000 0.839 484 D CB -0.640 40.146 40.800 -0.024 0.000 0.948 484 D HN 0.367 nan 8.370 nan 0.000 0.460 485 T N 0.957 115.507 114.554 -0.006 0.000 2.777 485 T HA -0.059 4.289 4.350 -0.002 0.000 0.266 485 T C 2.234 176.972 174.700 0.062 0.000 1.040 485 T CA 0.421 62.525 62.100 0.007 0.000 1.141 485 T CB -0.278 68.570 68.868 -0.032 0.000 0.868 485 T HN 0.114 nan 8.240 nan 0.000 0.444 486 L N 0.516 121.754 121.223 0.026 0.000 2.012 486 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 486 L C 2.522 179.411 176.870 0.033 0.000 1.073 486 L CA 1.035 55.887 54.840 0.019 0.000 0.748 486 L CB -0.505 41.553 42.059 -0.002 0.000 0.891 486 L HN 0.234 nan 8.230 nan 0.000 0.431 487 I N -0.537 120.056 120.570 0.040 0.000 2.163 487 I HA -0.378 3.790 4.170 -0.002 0.000 0.243 487 I C 2.575 178.725 176.117 0.055 0.000 1.085 487 I CA 1.715 63.039 61.300 0.040 0.000 1.347 487 I CB -1.524 36.501 38.000 0.043 0.000 1.044 487 I HN 0.480 nan 8.210 nan 0.000 0.408 488 H N 1.459 120.521 119.070 -0.013 0.000 2.352 488 H HA -0.167 4.388 4.556 -0.002 0.000 0.299 488 H C 2.312 177.632 175.328 -0.013 0.000 1.097 488 H CA 1.647 57.688 56.048 -0.012 0.000 1.311 488 H CB -0.033 29.721 29.762 -0.013 0.000 1.377 488 H HN 0.270 nan 8.280 nan 0.000 0.504 489 L N -0.033 121.202 121.223 0.020 0.000 2.056 489 L HA -0.199 4.139 4.340 -0.002 0.000 0.207 489 L C 3.069 179.892 176.870 -0.079 0.000 1.078 489 L CA 1.287 56.100 54.840 -0.044 0.000 0.749 489 L CB -0.339 41.733 42.059 0.021 0.000 0.901 489 L HN 0.257 nan 8.230 nan 0.000 0.433 490 M N -0.733 118.838 119.600 -0.049 0.000 2.175 490 M HA -0.143 4.335 4.480 -0.002 0.000 0.264 490 M C 2.520 178.779 176.300 -0.068 0.000 1.063 490 M CA 1.724 56.995 55.300 -0.049 0.000 1.119 490 M CB -0.499 32.082 32.600 -0.032 0.000 1.377 490 M HN 0.301 nan 8.290 nan 0.000 0.415 491 A N 0.512 123.283 122.820 -0.083 0.000 1.902 491 A HA -0.200 4.118 4.320 -0.002 0.000 0.217 491 A C 2.124 179.636 177.584 -0.121 0.000 1.181 491 A CA 1.957 53.940 52.037 -0.090 0.000 0.623 491 A CB -0.638 18.315 19.000 -0.079 0.000 0.818 491 A HN 0.431 nan 8.150 nan 0.000 0.443 492 K N -0.285 119.996 120.400 -0.199 0.000 2.152 492 K HA -0.076 4.243 4.320 -0.002 0.000 0.206 492 K C 1.666 178.202 176.600 -0.106 0.000 1.048 492 K CA 1.271 57.443 56.287 -0.192 0.000 0.933 492 K CB -0.262 32.065 32.500 -0.288 0.000 0.721 492 K HN 0.393 nan 8.250 nan 0.000 0.447 493 A N -0.646 122.123 122.820 -0.086 0.000 2.251 493 A HA 0.254 4.573 4.320 -0.002 0.000 0.209 493 A C 1.305 178.862 177.584 -0.046 0.000 1.187 493 A CA 0.718 52.723 52.037 -0.054 0.000 0.823 493 A CB -0.131 18.843 19.000 -0.042 0.000 0.846 493 A HN 0.530 nan 8.150 nan 0.000 0.486 494 G N -1.841 106.927 108.800 -0.052 0.000 2.179 494 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.220 494 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.220 494 G C -0.075 174.800 174.900 -0.041 0.000 0.990 494 G CA -0.016 45.059 45.100 -0.042 0.000 0.646 494 G HN 0.300 nan 8.290 nan 0.000 0.517 495 L N 2.568 123.764 121.223 -0.046 0.000 2.461 495 L HA 0.490 4.829 4.340 -0.002 0.000 0.272 495 L C 1.746 178.586 176.870 -0.051 0.000 1.197 495 L CA 0.880 55.691 54.840 -0.048 0.000 0.836 495 L CB 0.538 42.566 42.059 -0.052 0.000 1.105 495 L HN 0.460 nan 8.230 nan 0.000 0.477 496 T N -0.282 114.239 114.554 -0.055 0.000 2.802 496 T HA 0.205 4.554 4.350 -0.002 0.000 0.305 496 T C 1.540 176.195 174.700 -0.075 0.000 1.053 496 T CA -0.544 61.523 62.100 -0.056 0.000 1.058 496 T CB 0.346 69.181 68.868 -0.055 0.000 0.988 496 T HN 0.441 nan 8.240 nan 0.000 0.539 497 L N 0.386 121.573 121.223 -0.060 0.000 2.013 497 L HA -0.186 4.153 4.340 -0.002 0.000 0.212 497 L C 3.230 179.997 176.870 -0.173 0.000 1.073 497 L CA 1.991 56.796 54.840 -0.058 0.000 0.753 497 L CB -0.672 41.384 42.059 -0.005 0.000 0.890 497 L HN 0.857 nan 8.230 nan 0.000 0.432 498 Q N -0.068 119.597 119.800 -0.226 0.000 2.079 498 Q HA -0.245 4.094 4.340 -0.002 0.000 0.200 498 Q C 2.192 177.880 176.000 -0.520 0.000 0.974 498 Q CA 1.499 56.995 55.803 -0.512 0.000 0.840 498 Q CB 0.021 28.624 28.738 -0.226 0.000 0.898 498 Q HN 0.564 nan 8.270 nan 0.000 0.430 499 Q N -0.210 119.440 119.800 -0.250 0.000 2.226 499 Q HA -0.193 4.145 4.340 -0.002 0.000 0.204 499 Q C 2.059 177.965 176.000 -0.156 0.000 0.975 499 Q CA 1.363 57.066 55.803 -0.167 0.000 0.866 499 Q CB 0.067 28.748 28.738 -0.096 0.000 0.915 499 Q HN 0.499 nan 8.270 nan 0.000 0.440 500 Q N -0.301 119.401 119.800 -0.163 0.000 2.046 500 Q HA -0.171 4.168 4.340 -0.002 0.000 0.200 500 Q C 2.146 178.123 176.000 -0.038 0.000 0.975 500 Q CA 1.508 57.263 55.803 -0.081 0.000 0.836 500 Q CB -0.171 28.540 28.738 -0.046 0.000 0.896 500 Q HN 0.711 nan 8.270 nan 0.000 0.428 501 H N -0.473 118.597 119.070 0.000 0.000 2.428 501 H HA 0.015 4.569 4.556 -0.002 0.000 0.296 501 H C 1.596 176.926 175.328 0.004 0.000 1.062 501 H CA 0.713 56.762 56.048 0.003 0.000 1.350 501 H CB 0.068 29.833 29.762 0.004 0.000 1.403 501 H HN 0.279 nan 8.280 nan 0.000 0.533 502 Q N 0.825 120.646 119.800 0.035 0.000 2.079 502 Q HA -0.093 4.246 4.340 -0.002 0.000 0.200 502 Q C 2.560 178.589 176.000 0.047 0.000 0.974 502 Q CA 1.088 56.945 55.803 0.091 0.000 0.840 502 Q CB 0.007 28.740 28.738 -0.008 0.000 0.898 502 Q HN 0.444 nan 8.270 nan 0.000 0.430 503 R N 0.571 121.075 120.500 0.007 0.000 2.115 503 R HA -0.125 4.214 4.340 -0.002 0.000 0.226 503 R C 2.221 178.535 176.300 0.023 0.000 1.100 503 R CA 0.588 56.693 56.100 0.009 0.000 0.980 503 R CB -0.126 30.167 30.300 -0.012 0.000 0.875 503 R HN 0.182 nan 8.270 nan 0.000 0.445 504 L N 0.839 122.083 121.223 0.035 0.000 2.042 504 L HA -0.081 4.258 4.340 -0.002 0.000 0.210 504 L C 2.192 179.090 176.870 0.046 0.000 1.076 504 L CA 2.175 57.038 54.840 0.039 0.000 0.749 504 L CB -0.690 41.402 42.059 0.054 0.000 0.893 504 L HN 0.236 nan 8.230 nan 0.000 0.432 505 A N -1.066 121.792 122.820 0.063 0.000 1.873 505 A HA -0.240 4.079 4.320 -0.002 0.000 0.215 505 A C 2.146 179.761 177.584 0.051 0.000 1.186 505 A CA 1.668 53.740 52.037 0.058 0.000 0.616 505 A CB -0.590 18.453 19.000 0.071 0.000 0.823 505 A HN 0.644 nan 8.150 nan 0.000 0.442 506 Q N -0.219 119.612 119.800 0.050 0.000 2.096 506 Q HA -0.125 4.214 4.340 -0.002 0.000 0.204 506 Q C 2.082 178.123 176.000 0.067 0.000 0.982 506 Q CA 1.555 57.389 55.803 0.052 0.000 0.850 506 Q CB -0.394 28.371 28.738 0.046 0.000 0.901 506 Q HN 0.655 nan 8.270 nan 0.000 0.422 507 L N 0.159 121.415 121.223 0.055 0.000 2.027 507 L HA -0.185 4.153 4.340 -0.002 0.000 0.206 507 L C 2.288 179.201 176.870 0.073 0.000 1.074 507 L CA 1.039 55.913 54.840 0.058 0.000 0.745 507 L CB -0.391 41.674 42.059 0.010 0.000 0.898 507 L HN 0.286 nan 8.230 nan 0.000 0.433 508 L N -0.628 120.626 121.223 0.052 0.000 2.201 508 L HA -0.190 4.149 4.340 -0.002 0.000 0.212 508 L C 2.446 179.351 176.870 0.057 0.000 1.105 508 L CA 0.741 55.610 54.840 0.049 0.000 0.775 508 L CB -0.338 41.743 42.059 0.035 0.000 0.913 508 L HN 0.298 nan 8.230 nan 0.000 0.440 509 L N -0.391 120.868 121.223 0.060 0.000 2.201 509 L HA -0.192 4.147 4.340 -0.002 0.000 0.212 509 L C 2.412 179.331 176.870 0.082 0.000 1.105 509 L CA 1.134 56.009 54.840 0.058 0.000 0.775 509 L CB -0.282 41.804 42.059 0.045 0.000 0.913 509 L HN 0.249 nan 8.230 nan 0.000 0.440 510 I N -0.240 120.400 120.570 0.116 0.000 2.361 510 I HA -0.295 3.874 4.170 -0.002 0.000 0.251 510 I C 2.295 178.505 176.117 0.156 0.000 1.133 510 I CA 1.036 62.434 61.300 0.164 0.000 1.413 510 I CB -0.123 38.050 38.000 0.289 0.000 1.073 510 I HN 0.227 nan 8.210 nan 0.000 0.424 511 L N -0.274 121.022 121.223 0.121 0.000 2.191 511 L HA -0.202 4.136 4.340 -0.002 0.000 0.212 511 L C 2.678 179.582 176.870 0.056 0.000 1.103 511 L CA 1.380 56.268 54.840 0.081 0.000 0.769 511 L CB -0.745 41.344 42.059 0.051 0.000 0.908 511 L HN 0.316 nan 8.230 nan 0.000 0.438 512 S N -0.660 115.079 115.700 0.064 0.000 2.383 512 S HA -0.257 4.212 4.470 -0.002 0.000 0.227 512 S C 2.021 176.677 174.600 0.093 0.000 1.026 512 S CA 1.273 59.507 58.200 0.057 0.000 0.981 512 S CB -0.237 62.992 63.200 0.049 0.000 0.818 512 S HN 0.564 nan 8.310 nan 0.000 0.472 513 H N 0.516 119.596 119.070 0.016 0.000 2.428 513 H HA 0.241 4.797 4.556 -0.000 0.000 0.296 513 H C 1.773 177.121 175.328 0.033 0.000 1.062 513 H CA 1.677 57.737 56.048 0.019 0.000 1.350 513 H CB -0.278 29.471 29.762 -0.020 0.000 1.403 513 H HN 0.446 nan 8.280 nan 0.000 0.533 514 I N -0.352 120.223 120.570 0.009 0.000 2.252 514 I HA -0.222 3.947 4.170 -0.002 0.000 0.245 514 I C 2.581 178.641 176.117 -0.095 0.000 1.102 514 I CA 1.079 62.343 61.300 -0.060 0.000 1.385 514 I CB -0.159 37.843 38.000 0.003 0.000 1.064 514 I HN 0.149 nan 8.210 nan 0.000 0.414 515 R N 0.542 121.011 120.500 -0.052 0.000 2.096 515 R HA -0.289 4.050 4.340 -0.002 0.000 0.240 515 R C 2.368 178.619 176.300 -0.081 0.000 1.139 515 R CA 2.079 58.142 56.100 -0.062 0.000 0.952 515 R CB -0.765 29.518 30.300 -0.028 0.000 0.854 515 R HN 0.409 nan 8.270 nan 0.000 0.436 516 H N -0.551 118.420 119.070 -0.164 0.000 2.319 516 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 516 H C 1.887 177.077 175.328 -0.229 0.000 1.092 516 H CA 2.594 58.530 56.048 -0.187 0.000 1.302 516 H CB -0.090 29.543 29.762 -0.215 0.000 1.373 516 H HN 0.209 nan 8.280 nan 0.000 0.497 517 M N -1.074 118.360 119.600 -0.278 0.000 2.159 517 M HA -0.176 4.303 4.480 -0.002 0.000 0.263 517 M C 2.635 178.792 176.300 -0.238 0.000 1.063 517 M CA 1.608 56.746 55.300 -0.271 0.000 1.110 517 M CB -0.194 32.255 32.600 -0.253 0.000 1.374 517 M HN 0.301 nan 8.290 nan 0.000 0.411 518 S N 0.630 116.189 115.700 -0.234 0.000 2.368 518 S HA -0.130 4.339 4.470 -0.002 0.000 0.225 518 S C 1.633 176.071 174.600 -0.269 0.000 1.030 518 S CA 1.413 59.452 58.200 -0.269 0.000 0.999 518 S CB -0.259 62.774 63.200 -0.279 0.000 0.844 518 S HN 0.446 nan 8.310 nan 0.000 0.459 519 N N 1.194 119.750 118.700 -0.240 0.000 2.188 519 N HA -0.011 4.728 4.740 -0.002 0.000 0.184 519 N C 1.594 176.987 175.510 -0.196 0.000 1.018 519 N CA 0.906 53.834 53.050 -0.203 0.000 0.858 519 N CB -0.260 38.123 38.487 -0.172 0.000 0.989 519 N HN 0.324 nan 8.380 nan 0.000 0.426 520 K N 0.508 120.753 120.400 -0.259 0.000 2.103 520 K HA 0.076 4.395 4.320 -0.002 0.000 0.204 520 K C 2.021 178.577 176.600 -0.072 0.000 1.052 520 K CA 0.712 56.887 56.287 -0.185 0.000 0.945 520 K CB -0.913 31.437 32.500 -0.250 0.000 0.722 520 K HN 0.219 nan 8.250 nan 0.000 0.443 521 G N 0.821 109.566 108.800 -0.091 0.000 2.408 521 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 521 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 521 G C 1.641 176.562 174.900 0.036 0.000 1.150 521 G CA 0.778 45.880 45.100 0.003 0.000 0.776 521 G HN 0.184 nan 8.290 nan 0.000 0.542 522 M N 0.911 120.460 119.600 -0.086 0.000 2.159 522 M HA 0.004 4.483 4.480 -0.002 0.000 0.263 522 M C 2.361 178.683 176.300 0.038 0.000 1.063 522 M CA 1.881 57.137 55.300 -0.073 0.000 1.110 522 M CB -0.281 32.188 32.600 -0.218 0.000 1.374 522 M HN 0.495 nan 8.290 nan 0.000 0.411 523 E N -1.593 118.627 120.200 0.033 0.000 2.106 523 E HA -0.305 4.044 4.350 -0.002 0.000 0.192 523 E C 1.904 178.604 176.600 0.168 0.000 0.984 523 E CA 1.679 58.132 56.400 0.088 0.000 0.806 523 E CB -0.515 29.206 29.700 0.036 0.000 0.750 523 E HN 0.783 nan 8.360 nan 0.000 0.458 524 H N 0.040 119.143 119.070 0.055 0.000 2.462 524 H HA -0.051 4.503 4.556 -0.003 0.000 0.292 524 H C 1.999 177.371 175.328 0.073 0.000 1.049 524 H CA 1.259 57.341 56.048 0.057 0.000 1.334 524 H CB 0.028 29.809 29.762 0.032 0.000 1.404 524 H HN 0.253 nan 8.280 nan 0.000 0.544 525 L N -0.294 120.879 121.223 -0.084 0.000 2.056 525 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 525 L C 2.176 179.036 176.870 -0.017 0.000 1.078 525 L CA 1.733 56.517 54.840 -0.094 0.000 0.749 525 L CB -0.964 41.148 42.059 0.089 0.000 0.901 525 L HN 0.440 nan 8.230 nan 0.000 0.433 526 Y N -1.124 119.150 120.300 -0.043 0.000 2.242 526 Y HA -0.233 4.313 4.550 -0.006 0.000 0.291 526 Y C 2.814 178.690 175.900 -0.040 0.000 1.137 526 Y CA 1.807 59.897 58.100 -0.016 0.000 1.181 526 Y CB -0.329 38.139 38.460 0.014 0.000 0.989 526 Y HN 0.298 nan 8.280 nan 0.000 0.527 527 S N -0.174 115.491 115.700 -0.059 0.000 2.383 527 S HA -0.228 4.241 4.470 -0.002 0.000 0.227 527 S C 1.994 176.473 174.600 -0.201 0.000 1.026 527 S CA 1.565 59.681 58.200 -0.141 0.000 0.981 527 S CB -0.386 62.816 63.200 0.004 0.000 0.818 527 S HN 0.623 nan 8.310 nan 0.000 0.472 528 M N 1.395 120.858 119.600 -0.230 0.000 2.288 528 M HA 0.209 4.687 4.480 -0.002 0.000 0.266 528 M C 0.988 177.188 176.300 -0.166 0.000 1.072 528 M CA 0.827 56.003 55.300 -0.208 0.000 1.132 528 M CB -0.265 32.166 32.600 -0.281 0.000 1.386 528 M HN 0.190 nan 8.290 nan 0.000 0.432 532 N N 1.943 120.592 118.700 -0.085 0.000 2.701 532 N HA -0.218 4.521 4.740 -0.002 0.000 0.257 532 N C 0.869 176.349 175.510 -0.051 0.000 0.969 532 N CA 0.534 53.545 53.050 -0.065 0.000 0.786 532 N CB -0.359 38.095 38.487 -0.054 0.000 0.917 532 N HN 0.293 nan 8.380 nan 0.000 0.541 533 V N -2.141 117.741 119.914 -0.053 0.000 2.453 533 V HA 0.120 4.239 4.120 -0.002 0.000 0.247 533 V C 0.884 176.956 176.094 -0.038 0.000 1.048 533 V CA 1.783 64.058 62.300 -0.042 0.000 1.049 533 V CB 0.168 31.967 31.823 -0.040 0.000 0.672 533 V HN 0.227 nan 8.190 nan 0.000 0.457 534 V N 2.337 122.227 119.914 -0.040 0.000 2.709 534 V HA 0.648 4.766 4.120 -0.002 0.000 0.308 534 V C -2.654 173.422 176.094 -0.030 0.000 1.062 534 V CA -2.040 60.240 62.300 -0.032 0.000 0.901 534 V CB 1.993 33.799 31.823 -0.029 0.000 1.003 534 V HN 0.482 nan 8.190 nan 0.000 0.425 535 P HA 0.275 nan 4.420 nan 0.000 0.268 535 P C -0.927 176.363 177.300 -0.017 0.000 1.204 535 P CA 0.047 63.135 63.100 -0.021 0.000 0.768 535 P CB 0.757 32.447 31.700 -0.017 0.000 0.842 536 L N 1.669 122.882 121.223 -0.016 0.000 2.334 536 L HA 0.325 4.664 4.340 -0.002 0.000 0.272 536 L C 1.166 178.027 176.870 -0.014 0.000 1.020 536 L CA -0.883 53.950 54.840 -0.012 0.000 0.812 536 L CB 1.628 43.680 42.059 -0.011 0.000 1.264 536 L HN 0.458 nan 8.230 nan 0.000 0.439 537 S N -0.511 115.179 115.700 -0.016 0.000 2.579 537 S HA 0.021 4.490 4.470 -0.002 0.000 0.275 537 S C 0.579 175.161 174.600 -0.030 0.000 1.345 537 S CA -0.625 57.563 58.200 -0.020 0.000 1.031 537 S CB 0.876 64.063 63.200 -0.021 0.000 0.892 537 S HN 0.604 nan 8.310 nan 0.000 0.529 538 D N 0.586 120.971 120.400 -0.025 0.000 2.144 538 D HA -0.104 4.535 4.640 -0.002 0.000 0.199 538 D C 1.755 178.028 176.300 -0.046 0.000 0.984 538 D CA 0.980 54.965 54.000 -0.026 0.000 0.834 538 D CB -0.306 40.484 40.800 -0.017 0.000 0.955 538 D HN 0.488 nan 8.370 nan 0.000 0.465 539 L N 0.996 122.183 121.223 -0.061 0.000 1.994 539 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 539 L C 2.246 179.011 176.870 -0.174 0.000 1.071 539 L CA 1.398 56.177 54.840 -0.100 0.000 0.745 539 L CB -0.844 41.161 42.059 -0.090 0.000 0.892 539 L HN 0.020 nan 8.230 nan 0.000 0.431 540 L N -1.438 119.685 121.223 -0.166 0.000 2.079 540 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 540 L C 2.423 179.204 176.870 -0.148 0.000 1.081 540 L CA 0.866 55.571 54.840 -0.225 0.000 0.752 540 L CB -0.268 41.723 42.059 -0.114 0.000 0.896 540 L HN 0.330 nan 8.230 nan 0.000 0.433 541 L N -0.073 121.108 121.223 -0.070 0.000 2.046 541 L HA -0.234 4.105 4.340 -0.002 0.000 0.208 541 L C 2.466 179.330 176.870 -0.010 0.000 1.077 541 L CA 1.775 56.605 54.840 -0.018 0.000 0.747 541 L CB -0.994 41.062 42.059 -0.005 0.000 0.896 541 L HN 0.339 nan 8.230 nan 0.000 0.432 542 E N -1.677 118.496 120.200 -0.046 0.000 2.107 542 E HA -0.172 4.176 4.350 -0.002 0.000 0.191 542 E C 2.178 178.751 176.600 -0.045 0.000 0.982 542 E CA 0.676 57.059 56.400 -0.028 0.000 0.809 542 E CB -0.013 29.666 29.700 -0.034 0.000 0.756 542 E HN 0.320 nan 8.360 nan 0.000 0.459 543 M N 0.434 119.921 119.600 -0.189 0.000 2.117 543 M HA -0.112 4.367 4.480 -0.002 0.000 0.262 543 M C 2.459 178.813 176.300 0.089 0.000 1.065 543 M CA 1.028 56.134 55.300 -0.323 0.000 1.114 543 M CB -0.874 30.998 32.600 -1.213 0.000 1.361 543 M HN 0.171 nan 8.290 nan 0.000 0.408 544 L N 0.797 122.085 121.223 0.109 0.000 2.027 544 L HA -0.158 4.181 4.340 -0.002 0.000 0.206 544 L C 1.825 178.849 176.870 0.258 0.000 1.074 544 L CA 2.129 57.146 54.840 0.294 0.000 0.745 544 L CB -1.040 41.153 42.059 0.223 0.000 0.898 544 L HN 0.217 nan 8.230 nan 0.000 0.433 545 D N -0.397 120.105 120.400 0.169 0.000 2.133 545 D HA -0.239 4.400 4.640 -0.002 0.000 0.195 545 D C 2.155 178.544 176.300 0.149 0.000 0.997 545 D CA 1.558 55.644 54.000 0.145 0.000 0.840 545 D CB -0.120 40.737 40.800 0.096 0.000 0.947 545 D HN 0.513 nan 8.370 nan 0.000 0.452 546 A N -0.762 122.157 122.820 0.165 0.000 2.076 546 A HA -0.207 4.112 4.320 -0.002 0.000 0.220 546 A C 1.494 179.133 177.584 0.092 0.000 1.160 546 A CA 1.534 53.650 52.037 0.132 0.000 0.653 546 A CB -0.788 18.294 19.000 0.138 0.000 0.801 546 A HN 0.390 nan 8.150 nan 0.000 0.455 547 H N -1.876 117.263 119.070 0.116 0.000 2.539 547 H HA 0.424 4.979 4.556 -0.003 0.000 0.267 547 H C 0.603 175.943 175.328 0.020 0.000 0.982 547 H CA 1.034 57.127 56.048 0.075 0.000 1.146 547 H CB 0.086 29.901 29.762 0.089 0.000 1.382 547 H HN 0.609 nan 8.280 nan 0.000 0.577 548 R N 0.000 120.557 120.500 0.095 0.000 2.786 548 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 548 R CA 0.000 56.109 56.100 0.014 0.000 0.921 548 R CB 0.000 30.264 30.300 -0.060 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535