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 1d01_1_A DATA FIRST_RESID 334 DATA SEQUENCE AMADLEQKVL EMEASTYDGV FIWKISDFPR KRQEAVAGRI PAIFSPAFYT DATA SEQUENCE SRYGYKMCLR IYLNGDGTGR GTHLSLFFVV MKGPNDALLR WPFNQKVTLM DATA SEQUENCE LLDQNNREHV IDAFRPDVTS SSFQRPVNDM NIASGCPLFC PVSKMEAKNS DATA SEQUENCE YVRDDAIFIK AIVDLTGL 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 334 A HA 0.000 nan 4.320 nan 0.000 0.244 334 A C 0.000 177.587 177.584 0.004 0.000 1.274 334 A CA 0.000 52.038 52.037 0.002 0.000 0.836 334 A CB 0.000 19.001 19.000 0.002 0.000 0.831 335 M N -0.995 118.608 119.600 0.006 0.000 2.248 335 M HA 0.536 5.018 4.480 0.002 0.000 0.265 335 M C 2.296 178.602 176.300 0.009 0.000 1.079 335 M CA 2.604 57.909 55.300 0.008 0.000 1.150 335 M CB -2.193 30.412 32.600 0.009 0.000 1.366 335 M HN 2.134 nan 8.290 nan 0.000 0.433 336 A N 1.365 124.190 122.820 0.008 0.000 2.076 336 A HA 0.058 4.379 4.320 0.002 0.000 0.220 336 A C 1.905 179.494 177.584 0.007 0.000 1.160 336 A CA 2.380 54.422 52.037 0.009 0.000 0.653 336 A CB -1.882 17.122 19.000 0.006 0.000 0.801 336 A HN 0.828 nan 8.150 nan 0.000 0.455 337 D N -0.397 120.006 120.400 0.005 0.000 2.103 337 D HA 0.043 4.684 4.640 0.002 0.000 0.199 337 D C 1.933 178.238 176.300 0.008 0.000 0.978 337 D CA 1.438 55.440 54.000 0.003 0.000 0.829 337 D CB -0.419 40.381 40.800 0.001 0.000 0.981 337 D HN 0.329 nan 8.370 nan 0.000 0.464 338 L N 0.674 121.903 121.223 0.010 0.000 2.109 338 L HA 0.137 4.478 4.340 0.002 0.000 0.207 338 L C 2.857 179.739 176.870 0.019 0.000 1.086 338 L CA 2.642 57.490 54.840 0.014 0.000 0.760 338 L CB -0.691 41.376 42.059 0.014 0.000 0.910 338 L HN 0.381 nan 8.230 nan 0.000 0.437 339 E N -0.793 119.418 120.200 0.019 0.000 2.110 339 E HA -0.245 4.106 4.350 0.002 0.000 0.193 339 E C 2.097 178.713 176.600 0.027 0.000 0.988 339 E CA 1.927 58.341 56.400 0.023 0.000 0.804 339 E CB -1.239 28.474 29.700 0.021 0.000 0.745 339 E HN 0.725 nan 8.360 nan 0.000 0.458 340 Q N -0.279 119.534 119.800 0.022 0.000 2.079 340 Q HA -0.000 4.341 4.340 0.002 0.000 0.200 340 Q C 2.652 178.668 176.000 0.027 0.000 0.974 340 Q CA 2.985 58.802 55.803 0.022 0.000 0.840 340 Q CB -1.254 27.490 28.738 0.010 0.000 0.898 340 Q HN 0.871 nan 8.270 nan 0.000 0.430 341 K N 0.144 120.559 120.400 0.025 0.000 2.057 341 K HA 0.049 4.370 4.320 0.002 0.000 0.207 341 K C 2.446 179.073 176.600 0.044 0.000 1.049 341 K CA 1.467 57.773 56.287 0.032 0.000 0.931 341 K CB -1.195 31.321 32.500 0.027 0.000 0.714 341 K HN 0.468 nan 8.250 nan 0.000 0.440 342 V N 0.678 120.616 119.914 0.041 0.000 2.343 342 V HA -0.209 3.912 4.120 0.002 0.000 0.247 342 V C 2.523 178.653 176.094 0.058 0.000 1.051 342 V CA 1.620 63.949 62.300 0.047 0.000 1.036 342 V CB -0.417 31.430 31.823 0.040 0.000 0.654 342 V HN 0.459 nan 8.190 nan 0.000 0.451 343 L N 0.682 121.939 121.223 0.056 0.000 2.046 343 L HA -0.154 4.187 4.340 0.002 0.000 0.208 343 L C 2.853 179.771 176.870 0.081 0.000 1.077 343 L CA 2.611 57.492 54.840 0.067 0.000 0.747 343 L CB -1.071 41.025 42.059 0.061 0.000 0.896 343 L HN 0.511 nan 8.230 nan 0.000 0.432 344 E N -0.929 119.313 120.200 0.071 0.000 2.077 344 E HA -0.255 4.096 4.350 0.002 0.000 0.193 344 E C 2.057 178.724 176.600 0.112 0.000 0.989 344 E CA 1.885 58.333 56.400 0.079 0.000 0.800 344 E CB -0.773 28.960 29.700 0.055 0.000 0.746 344 E HN 0.570 nan 8.360 nan 0.000 0.452 345 M N -0.302 119.362 119.600 0.107 0.000 2.117 345 M HA -0.102 4.379 4.480 0.002 0.000 0.262 345 M C 2.512 178.895 176.300 0.137 0.000 1.065 345 M CA 2.010 57.387 55.300 0.128 0.000 1.114 345 M CB -0.148 32.511 32.600 0.098 0.000 1.361 345 M HN 0.492 nan 8.290 nan 0.000 0.408 346 E N 0.423 120.691 120.200 0.113 0.000 2.160 346 E HA -0.187 4.164 4.350 0.002 0.000 0.195 346 E C 1.733 178.412 176.600 0.133 0.000 0.991 346 E CA 1.349 57.814 56.400 0.110 0.000 0.810 346 E CB 0.092 29.846 29.700 0.089 0.000 0.742 346 E HN 0.509 nan 8.360 nan 0.000 0.466 347 A N 0.698 123.614 122.820 0.161 0.000 2.147 347 A HA 0.072 4.393 4.320 0.002 0.000 0.211 347 A C 1.159 178.927 177.584 0.307 0.000 1.160 347 A CA 0.385 52.556 52.037 0.223 0.000 0.781 347 A CB -0.091 19.063 19.000 0.257 0.000 0.842 347 A HN 0.310 nan 8.150 nan 0.000 0.475 348 S N 0.738 116.577 115.700 0.232 0.000 2.563 348 S HA 0.387 4.858 4.470 0.002 0.000 0.284 348 S C 0.214 174.905 174.600 0.151 0.000 1.331 348 S CA 0.413 58.724 58.200 0.186 0.000 1.047 348 S CB 0.307 63.602 63.200 0.158 0.000 0.859 348 S HN 0.883 nan 8.310 nan 0.000 0.514 349 T N -0.686 113.907 114.554 0.066 0.000 2.903 349 T HA 0.585 4.936 4.350 0.002 0.000 0.299 349 T C -1.053 173.576 174.700 -0.118 0.000 1.093 349 T CA -0.777 61.389 62.100 0.109 0.000 1.002 349 T CB 0.966 69.976 68.868 0.236 0.000 1.127 349 T HN 0.606 nan 8.240 nan 0.000 0.488 350 Y N 0.737 121.180 120.300 0.238 0.000 2.698 350 Y HA 0.294 4.846 4.550 0.003 0.000 0.261 350 Y C 0.548 176.558 175.900 0.183 0.000 1.104 350 Y CA -0.920 57.304 58.100 0.207 0.000 1.145 350 Y CB 0.497 38.985 38.460 0.047 0.000 1.191 350 Y HN 0.826 nan 8.280 nan 0.000 0.564 351 D N -2.281 118.287 120.400 0.281 0.000 2.582 351 D HA 0.231 4.872 4.640 0.002 0.000 0.246 351 D C 1.550 177.984 176.300 0.224 0.000 1.334 351 D CA 0.226 54.358 54.000 0.220 0.000 0.805 351 D CB 0.196 41.094 40.800 0.164 0.000 1.087 351 D HN 0.242 nan 8.370 nan 0.000 0.499 352 G N -0.243 108.742 108.800 0.309 0.000 2.189 352 G HA2 -0.242 3.719 3.960 0.002 0.000 0.267 352 G HA3 -0.242 3.719 3.960 0.002 0.000 0.267 352 G C 0.012 175.082 174.900 0.283 0.000 0.975 352 G CA 0.492 45.807 45.100 0.358 0.000 0.644 352 G HN 0.455 nan 8.290 nan 0.000 0.537 353 V N 0.345 120.366 119.914 0.177 0.000 2.448 353 V HA 0.787 4.908 4.120 0.002 0.000 0.295 353 V C -0.526 175.555 176.094 -0.022 0.000 1.025 353 V CA -0.798 61.534 62.300 0.054 0.000 0.859 353 V CB 1.715 33.566 31.823 0.046 0.000 0.988 353 V HN 0.389 nan 8.190 nan 0.000 0.431 354 F N 5.507 125.216 119.950 -0.401 0.000 2.569 354 F HA 0.712 5.240 4.527 0.001 0.000 0.312 354 F C -0.823 174.840 175.800 -0.228 0.000 1.109 354 F CA -0.803 56.895 58.000 -0.503 0.000 0.919 354 F CB 1.590 39.781 39.000 -1.348 0.000 1.211 354 F HN 0.336 nan 8.300 nan 0.000 0.446 355 I N 5.089 125.244 120.570 -0.691 0.000 2.410 355 I HA 0.167 4.338 4.170 0.002 0.000 0.286 355 I C -1.643 174.178 176.117 -0.494 0.000 1.009 355 I CA -0.643 60.442 61.300 -0.359 0.000 1.111 355 I CB 1.375 39.286 38.000 -0.148 0.000 1.262 355 I HN 0.598 nan 8.210 nan 0.000 0.443 356 W N 8.723 129.796 121.300 -0.379 0.000 2.278 356 W HA 0.362 5.023 4.660 0.002 0.000 0.317 356 W C -0.322 176.121 176.519 -0.126 0.000 1.030 356 W CA -1.488 55.720 57.345 -0.228 0.000 1.334 356 W CB 0.850 30.357 29.460 0.078 0.000 1.215 356 W HN 0.327 nan 8.180 nan 0.000 0.405 357 K N 6.842 127.225 120.400 -0.029 0.000 2.276 357 K HA 0.366 4.688 4.320 0.002 0.000 0.285 357 K C -0.650 175.683 176.600 -0.445 0.000 1.062 357 K CA -0.294 55.718 56.287 -0.459 0.000 0.918 357 K CB 0.394 32.648 32.500 -0.411 0.000 1.055 357 K HN 0.537 nan 8.250 nan 0.000 0.477 358 I N 3.928 124.144 120.570 -0.589 0.000 2.330 358 I HA 0.113 4.284 4.170 0.002 0.000 0.286 358 I C -0.112 175.850 176.117 -0.259 0.000 1.025 358 I CA -0.422 60.612 61.300 -0.442 0.000 1.197 358 I CB 1.674 39.349 38.000 -0.541 0.000 1.358 358 I HN 0.599 nan 8.210 nan 0.000 0.467 359 S N 3.432 119.039 115.700 -0.155 0.000 2.686 359 S HA 0.199 4.670 4.470 0.002 0.000 0.270 359 S C 0.180 174.774 174.600 -0.010 0.000 1.194 359 S CA -0.434 57.718 58.200 -0.080 0.000 0.990 359 S CB 0.601 63.767 63.200 -0.058 0.000 1.029 359 S HN 0.715 nan 8.310 nan 0.000 0.560 360 D N -0.197 120.211 120.400 0.013 0.000 2.751 360 D HA -0.175 4.466 4.640 0.002 0.000 0.233 360 D C 0.194 176.511 176.300 0.028 0.000 1.149 360 D CA 0.361 54.371 54.000 0.017 0.000 0.682 360 D CB -1.275 39.523 40.800 -0.003 0.000 1.068 360 D HN 0.459 nan 8.370 nan 0.000 0.429 361 F N -0.114 119.787 119.950 -0.080 0.000 2.091 361 F HA -0.118 4.410 4.527 0.002 0.000 0.299 361 F C 0.162 175.932 175.800 -0.050 0.000 1.103 361 F CA 2.273 60.224 58.000 -0.082 0.000 1.228 361 F CB -1.397 37.553 39.000 -0.084 0.000 0.984 361 F HN 0.215 nan 8.300 nan 0.000 0.477 362 P HA -0.251 nan 4.420 nan 0.000 0.215 362 P C 1.943 179.105 177.300 -0.229 0.000 1.157 362 P CA 2.729 65.704 63.100 -0.210 0.000 0.868 362 P CB -0.497 31.182 31.700 -0.034 0.000 0.788 363 R N -0.414 120.004 120.500 -0.138 0.000 2.073 363 R HA -0.161 4.180 4.340 0.002 0.000 0.234 363 R C 2.524 178.739 176.300 -0.142 0.000 1.134 363 R CA 2.198 58.232 56.100 -0.109 0.000 0.952 363 R CB -0.563 29.701 30.300 -0.061 0.000 0.850 363 R HN 0.237 nan 8.270 nan 0.000 0.433 364 K N -0.182 120.117 120.400 -0.168 0.000 2.097 364 K HA -0.127 4.194 4.320 0.002 0.000 0.206 364 K C 2.305 178.764 176.600 -0.235 0.000 1.049 364 K CA 0.881 57.070 56.287 -0.164 0.000 0.933 364 K CB -0.149 32.270 32.500 -0.135 0.000 0.717 364 K HN 0.059 nan 8.250 nan 0.000 0.442 365 R N 1.151 121.399 120.500 -0.421 0.000 2.081 365 R HA -0.109 4.232 4.340 0.002 0.000 0.235 365 R C 2.139 178.302 176.300 -0.228 0.000 1.131 365 R CA 1.450 57.281 56.100 -0.447 0.000 0.960 365 R CB -0.152 29.679 30.300 -0.782 0.000 0.856 365 R HN 0.228 nan 8.270 nan 0.000 0.436 366 Q N 0.852 120.538 119.800 -0.190 0.000 2.079 366 Q HA -0.129 4.212 4.340 0.002 0.000 0.200 366 Q C 1.824 177.777 176.000 -0.077 0.000 0.974 366 Q CA 1.510 57.248 55.803 -0.109 0.000 0.840 366 Q CB -0.086 28.599 28.738 -0.088 0.000 0.898 366 Q HN 0.490 nan 8.270 nan 0.000 0.430 367 E N -0.102 120.050 120.200 -0.081 0.000 2.209 367 E HA -0.154 4.197 4.350 0.002 0.000 0.196 367 E C 1.733 178.308 176.600 -0.042 0.000 0.993 367 E CA 0.896 57.264 56.400 -0.053 0.000 0.819 367 E CB -0.024 29.645 29.700 -0.051 0.000 0.745 367 E HN 0.309 nan 8.360 nan 0.000 0.477 368 A N 0.931 123.718 122.820 -0.054 0.000 1.855 368 A HA -0.065 4.256 4.320 0.002 0.000 0.213 368 A C 2.507 180.090 177.584 -0.003 0.000 1.195 368 A CA 0.667 52.690 52.037 -0.022 0.000 0.610 368 A CB -0.575 18.411 19.000 -0.024 0.000 0.837 368 A HN 0.099 nan 8.150 nan 0.000 0.444 369 V N 0.271 120.173 119.914 -0.020 0.000 2.392 369 V HA -0.277 3.844 4.120 0.002 0.000 0.249 369 V C 2.944 179.037 176.094 -0.003 0.000 1.059 369 V CA 2.000 64.295 62.300 -0.007 0.000 1.051 369 V CB -1.153 30.657 31.823 -0.022 0.000 0.658 369 V HN 0.593 nan 8.190 nan 0.000 0.455 370 A N -0.778 122.034 122.820 -0.012 0.000 2.119 370 A HA 0.264 4.585 4.320 0.002 0.000 0.217 370 A C 2.131 179.716 177.584 0.001 0.000 1.153 370 A CA 1.351 53.384 52.037 -0.008 0.000 0.692 370 A CB -0.600 18.391 19.000 -0.015 0.000 0.799 370 A HN 1.285 nan 8.150 nan 0.000 0.458 371 G N -1.143 107.661 108.800 0.006 0.000 2.159 371 G HA2 -0.308 3.653 3.960 0.002 0.000 0.256 371 G HA3 -0.308 3.653 3.960 0.002 0.000 0.256 371 G C 1.074 175.980 174.900 0.010 0.000 0.977 371 G CA 0.684 45.794 45.100 0.016 0.000 0.652 371 G HN 0.549 nan 8.290 nan 0.000 0.531 372 R N -0.383 120.117 120.500 0.000 0.000 2.062 372 R HA 0.228 4.569 4.340 0.002 0.000 0.229 372 R C 1.032 177.330 176.300 -0.003 0.000 1.128 372 R CA 1.316 57.415 56.100 -0.002 0.000 0.960 372 R CB 0.115 30.410 30.300 -0.007 0.000 0.855 372 R HN 0.492 nan 8.270 nan 0.000 0.432 373 I N 2.143 122.706 120.570 -0.011 0.000 2.698 373 I HA 0.149 4.320 4.170 0.002 0.000 0.276 373 I C -1.779 174.314 176.117 -0.040 0.000 1.166 373 I CA -1.570 59.716 61.300 -0.022 0.000 1.101 373 I CB 2.162 40.148 38.000 -0.023 0.000 1.305 373 I HN -0.067 nan 8.210 nan 0.000 0.526 374 P HA -0.062 nan 4.420 nan 0.000 0.217 374 P C 0.509 177.679 177.300 -0.217 0.000 1.150 374 P CA 0.961 64.055 63.100 -0.009 0.000 0.832 374 P CB 0.727 32.490 31.700 0.105 0.000 0.787 375 A N -0.572 122.012 122.820 -0.394 0.000 2.423 375 A HA 0.750 5.071 4.320 0.002 0.000 0.304 375 A C -0.773 176.610 177.584 -0.336 0.000 1.104 375 A CA -0.771 50.852 52.037 -0.690 0.000 0.757 375 A CB 1.294 19.534 19.000 -1.267 0.000 1.313 375 A HN -0.030 nan 8.150 nan 0.000 0.423 376 I N 0.450 120.857 120.570 -0.271 0.000 2.619 376 I HA 0.406 4.577 4.170 0.002 0.000 0.292 376 I C -1.415 174.718 176.117 0.026 0.000 1.100 376 I CA -0.229 61.073 61.300 0.003 0.000 1.043 376 I CB 2.086 40.184 38.000 0.165 0.000 1.239 376 I HN 0.572 nan 8.210 nan 0.000 0.420 377 F N 3.073 123.085 119.950 0.104 0.000 2.399 377 F HA 0.431 4.959 4.527 0.002 0.000 0.334 377 F C 0.937 176.631 175.800 -0.177 0.000 1.097 377 F CA -0.273 57.703 58.000 -0.041 0.000 1.076 377 F CB 1.868 40.807 39.000 -0.101 0.000 1.162 377 F HN 0.455 nan 8.300 nan 0.000 0.495 378 S N 2.330 117.724 115.700 -0.510 0.000 2.693 378 S HA 0.680 5.151 4.470 0.002 0.000 0.276 378 S C -2.729 171.596 174.600 -0.458 0.000 1.192 378 S CA -1.457 56.100 58.200 -1.070 0.000 0.994 378 S CB 1.384 63.378 63.200 -2.010 0.000 1.012 378 S HN 0.256 nan 8.310 nan 0.000 0.550 379 P HA 0.373 nan 4.420 nan 0.000 0.273 379 P C -0.882 176.210 177.300 -0.346 0.000 1.250 379 P CA -0.330 62.678 63.100 -0.155 0.000 0.793 379 P CB 0.215 31.958 31.700 0.072 0.000 1.011 380 A N 0.941 123.589 122.820 -0.287 0.000 2.293 380 A HA 0.724 5.046 4.320 0.002 0.000 0.302 380 A C -0.518 176.806 177.584 -0.432 0.000 1.119 380 A CA -0.163 51.600 52.037 -0.457 0.000 0.823 380 A CB -0.272 18.461 19.000 -0.446 0.000 1.097 380 A HN 0.555 nan 8.150 nan 0.000 0.491 381 F N -1.334 118.123 119.950 -0.823 0.000 2.664 381 F HA 0.855 5.383 4.527 0.001 0.000 0.317 381 F C -1.612 173.735 175.800 -0.755 0.000 1.108 381 F CA -1.357 56.271 58.000 -0.619 0.000 0.957 381 F CB 1.099 39.809 39.000 -0.485 0.000 1.365 381 F HN 0.468 nan 8.300 nan 0.000 0.475 382 Y N -0.801 119.394 120.300 -0.175 0.000 2.605 382 Y HA 0.446 4.998 4.550 0.003 0.000 0.343 382 Y C 1.236 177.213 175.900 0.129 0.000 1.036 382 Y CA -0.627 57.411 58.100 -0.104 0.000 1.065 382 Y CB 1.938 40.345 38.460 -0.089 0.000 1.288 382 Y HN 0.774 nan 8.280 nan 0.000 0.481 383 T N -3.001 111.763 114.554 0.350 0.000 2.985 383 T HA 0.181 4.532 4.350 0.002 0.000 0.266 383 T C 0.408 175.289 174.700 0.302 0.000 1.076 383 T CA 0.947 63.255 62.100 0.346 0.000 1.135 383 T CB -0.241 68.877 68.868 0.416 0.000 0.890 383 T HN 0.602 nan 8.240 nan 0.000 0.480 384 S N -0.882 115.010 115.700 0.320 0.000 2.643 384 S HA 0.605 5.076 4.470 0.002 0.000 0.270 384 S C 0.319 175.077 174.600 0.263 0.000 1.166 384 S CA -0.975 57.376 58.200 0.253 0.000 0.815 384 S CB 2.039 65.345 63.200 0.176 0.000 1.139 384 S HN 0.019 nan 8.310 nan 0.000 0.472 385 R N 0.125 120.658 120.500 0.054 0.000 2.133 385 R HA -0.036 4.305 4.340 0.002 0.000 0.247 385 R C 0.181 176.157 176.300 -0.538 0.000 1.151 385 R CA 2.044 57.914 56.100 -0.383 0.000 0.971 385 R CB -0.760 29.192 30.300 -0.581 0.000 0.866 385 R HN 0.777 nan 8.270 nan 0.000 0.447 386 Y N -1.302 119.008 120.300 0.016 0.000 2.672 386 Y HA 0.446 4.997 4.550 0.001 0.000 0.272 386 Y C 0.803 176.728 175.900 0.042 0.000 1.055 386 Y CA -0.323 57.780 58.100 0.005 0.000 1.151 386 Y CB 0.781 39.223 38.460 -0.030 0.000 1.190 386 Y HN 0.114 nan 8.280 nan 0.000 0.574 387 G N -0.904 108.025 108.800 0.215 0.000 2.641 387 G HA2 0.244 4.205 3.960 0.002 0.000 0.239 387 G HA3 0.244 4.205 3.960 0.002 0.000 0.239 387 G C -1.003 174.008 174.900 0.184 0.000 1.402 387 G CA -0.590 44.594 45.100 0.140 0.000 1.046 387 G HN 0.143 nan 8.290 nan 0.000 0.565 388 Y N -0.012 120.415 120.300 0.212 0.000 2.578 388 Y HA 0.252 4.803 4.550 0.002 0.000 0.339 388 Y C 1.001 176.917 175.900 0.027 0.000 1.231 388 Y CA 0.435 58.631 58.100 0.161 0.000 1.461 388 Y CB 0.704 39.274 38.460 0.184 0.000 1.323 388 Y HN 0.231 nan 8.280 nan 0.000 0.590 389 K N 3.910 124.340 120.400 0.050 0.000 2.185 389 K HA 0.656 4.977 4.320 0.002 0.000 0.269 389 K C -1.297 174.968 176.600 -0.558 0.000 0.987 389 K CA -0.408 55.609 56.287 -0.450 0.000 0.865 389 K CB 0.590 32.933 32.500 -0.262 0.000 1.090 389 K HN 0.767 nan 8.250 nan 0.000 0.450 390 M N 2.927 121.968 119.600 -0.931 0.000 2.622 390 M HA 0.439 4.920 4.480 0.002 0.000 0.276 390 M C -1.016 174.656 176.300 -1.046 0.000 1.265 390 M CA -0.925 53.759 55.300 -1.027 0.000 0.850 390 M CB 2.042 33.925 32.600 -1.195 0.000 1.720 390 M HN 0.890 nan 8.290 nan 0.000 0.465 391 C N -0.412 118.439 119.300 -0.748 0.000 3.336 391 C HA 0.896 5.357 4.460 0.002 0.000 0.339 391 C C -1.562 173.282 174.990 -0.243 0.000 1.468 391 C CA -1.030 57.720 59.018 -0.448 0.000 1.287 391 C CB 0.942 28.474 27.740 -0.346 0.000 1.682 391 C HN 0.956 nan 8.230 nan 0.000 0.451 392 L N 1.010 122.132 121.223 -0.167 0.000 2.319 392 L HA 0.756 5.097 4.340 0.002 0.000 0.267 392 L C -0.100 176.743 176.870 -0.045 0.000 1.011 392 L CA -0.644 54.190 54.840 -0.011 0.000 0.818 392 L CB 1.582 43.709 42.059 0.113 0.000 1.316 392 L HN 0.848 nan 8.230 nan 0.000 0.432 393 R N 1.701 122.256 120.500 0.092 0.000 2.538 393 R HA 0.646 4.987 4.340 0.002 0.000 0.292 393 R C -1.737 174.705 176.300 0.237 0.000 1.008 393 R CA -0.479 55.596 56.100 -0.042 0.000 0.896 393 R CB 2.224 32.363 30.300 -0.268 0.000 1.187 393 R HN 0.660 nan 8.270 nan 0.000 0.440 394 I N 3.185 123.879 120.570 0.207 0.000 2.646 394 I HA 0.429 4.600 4.170 0.002 0.000 0.299 394 I C -1.603 174.548 176.117 0.057 0.000 1.036 394 I CA -1.009 60.432 61.300 0.235 0.000 1.074 394 I CB 1.726 39.842 38.000 0.192 0.000 1.258 394 I HN 0.669 nan 8.210 nan 0.000 0.430 395 Y N 6.878 127.251 120.300 0.123 0.000 2.447 395 Y HA 0.349 4.901 4.550 0.002 0.000 0.325 395 Y C 0.711 176.660 175.900 0.082 0.000 0.976 395 Y CA -0.645 57.513 58.100 0.096 0.000 1.280 395 Y CB 1.464 40.006 38.460 0.135 0.000 1.104 395 Y HN 0.470 nan 8.280 nan 0.000 0.486 396 L N 1.568 122.873 121.223 0.138 0.000 2.265 396 L HA -0.169 4.172 4.340 0.002 0.000 0.215 396 L C 1.217 178.156 176.870 0.115 0.000 1.117 396 L CA 1.347 56.254 54.840 0.111 0.000 0.782 396 L CB -0.015 42.045 42.059 0.002 0.000 0.914 396 L HN 0.574 nan 8.230 nan 0.000 0.441 397 N N -0.137 118.643 118.700 0.132 0.000 2.282 397 N HA 0.246 4.987 4.740 0.002 0.000 0.240 397 N C 0.085 175.681 175.510 0.144 0.000 1.182 397 N CA 0.575 53.693 53.050 0.113 0.000 0.874 397 N CB 0.741 39.269 38.487 0.070 0.000 1.126 397 N HN 0.230 nan 8.380 nan 0.000 0.516 398 G N 0.634 109.553 108.800 0.198 0.000 2.733 398 G HA2 -0.123 3.838 3.960 0.002 0.000 0.686 398 G HA3 -0.123 3.838 3.960 0.002 0.000 0.686 398 G C -1.274 173.649 174.900 0.038 0.000 1.373 398 G CA -0.323 44.862 45.100 0.141 0.000 0.838 398 G HN 0.456 nan 8.290 nan 0.000 0.588 399 D N -0.581 119.743 120.400 -0.125 0.000 2.645 399 D HA 0.743 5.384 4.640 0.002 0.000 0.228 399 D C 1.193 177.402 176.300 -0.151 0.000 1.148 399 D CA 1.487 55.289 54.000 -0.330 0.000 0.860 399 D CB 1.341 41.570 40.800 -0.952 0.000 1.548 399 D HN 1.942 nan 8.370 nan 0.000 0.460 400 G N 1.185 109.901 108.800 -0.140 0.000 2.672 400 G HA2 -0.413 3.548 3.960 0.002 0.000 0.324 400 G HA3 -0.413 3.548 3.960 0.002 0.000 0.324 400 G C 1.279 176.143 174.900 -0.060 0.000 1.286 400 G CA 1.798 46.849 45.100 -0.082 0.000 1.004 400 G HN 1.144 nan 8.290 nan 0.000 0.548 401 T N -1.283 113.237 114.554 -0.056 0.000 2.996 401 T HA 0.227 4.578 4.350 0.002 0.000 0.271 401 T C 2.046 176.674 174.700 -0.119 0.000 1.126 401 T CA 1.769 63.825 62.100 -0.073 0.000 1.103 401 T CB -0.243 68.581 68.868 -0.073 0.000 0.870 401 T HN 1.706 nan 8.240 nan 0.000 0.528 402 G N 0.247 108.980 108.800 -0.112 0.000 3.044 402 G HA2 0.398 4.359 3.960 0.002 0.000 0.223 402 G HA3 0.398 4.359 3.960 0.002 0.000 0.223 402 G C 0.772 175.663 174.900 -0.014 0.000 1.123 402 G CA -0.239 44.780 45.100 -0.135 0.000 0.765 402 G HN 0.856 nan 8.290 nan 0.000 0.546 403 R N 0.738 121.228 120.500 -0.017 0.000 2.501 403 R HA 0.406 4.747 4.340 0.002 0.000 0.319 403 R C 1.639 177.964 176.300 0.041 0.000 0.913 403 R CA 0.941 57.050 56.100 0.015 0.000 1.104 403 R CB -1.434 28.863 30.300 -0.004 0.000 0.901 403 R HN 1.605 nan 8.270 nan 0.000 0.407 404 G N 0.939 109.778 108.800 0.066 0.000 2.253 404 G HA2 -0.350 3.611 3.960 0.002 0.000 0.251 404 G HA3 -0.350 3.611 3.960 0.002 0.000 0.251 404 G C 1.315 176.269 174.900 0.089 0.000 0.998 404 G CA 1.434 46.573 45.100 0.066 0.000 0.621 404 G HN 1.875 nan 8.290 nan 0.000 0.524 405 T N -3.586 111.051 114.554 0.139 0.000 3.018 405 T HA 0.396 4.747 4.350 0.002 0.000 0.246 405 T C 0.860 175.753 174.700 0.321 0.000 1.026 405 T CA 0.997 63.235 62.100 0.230 0.000 1.081 405 T CB 0.280 69.340 68.868 0.320 0.000 0.970 405 T HN 0.687 nan 8.240 nan 0.000 0.475 406 H N -0.373 118.716 119.070 0.031 0.000 2.864 406 H HA 0.630 5.187 4.556 0.002 0.000 0.354 406 H C -1.466 173.906 175.328 0.073 0.000 1.208 406 H CA -1.359 54.713 56.048 0.039 0.000 1.191 406 H CB 2.141 31.920 29.762 0.028 0.000 1.889 406 H HN 0.065 nan 8.280 nan 0.000 0.574 407 L N 1.339 122.705 121.223 0.239 0.000 2.276 407 L HA 0.281 4.622 4.340 0.002 0.000 0.286 407 L C -0.563 176.446 176.870 0.232 0.000 1.061 407 L CA 0.071 55.044 54.840 0.220 0.000 0.807 407 L CB 1.018 43.205 42.059 0.213 0.000 1.177 407 L HN 0.401 nan 8.230 nan 0.000 0.429 408 S N 6.337 122.150 115.700 0.189 0.000 2.451 408 S HA 0.634 5.105 4.470 0.002 0.000 0.301 408 S C -0.657 173.920 174.600 -0.038 0.000 1.116 408 S CA -0.546 57.675 58.200 0.034 0.000 1.093 408 S CB 1.154 64.388 63.200 0.056 0.000 1.017 408 S HN 0.670 nan 8.310 nan 0.000 0.482 409 L N 3.940 124.924 121.223 -0.398 0.000 2.385 409 L HA 0.669 5.011 4.340 0.002 0.000 0.273 409 L C -1.823 174.699 176.870 -0.579 0.000 0.990 409 L CA -0.656 53.969 54.840 -0.358 0.000 0.821 409 L CB 1.026 42.715 42.059 -0.616 0.000 1.279 409 L HN 0.598 nan 8.230 nan 0.000 0.412 410 F N 3.123 123.134 119.950 0.102 0.000 2.593 410 F HA 0.456 4.984 4.527 0.002 0.000 0.320 410 F C -0.462 175.469 175.800 0.218 0.000 1.060 410 F CA -0.633 57.443 58.000 0.126 0.000 0.940 410 F CB 1.858 40.904 39.000 0.077 0.000 1.268 410 F HN 0.213 nan 8.300 nan 0.000 0.475 411 F N 1.909 122.044 119.950 0.307 0.000 2.443 411 F HA 0.787 5.315 4.527 0.001 0.000 0.335 411 F C -1.176 174.704 175.800 0.134 0.000 1.104 411 F CA -1.055 57.104 58.000 0.265 0.000 1.013 411 F CB 1.192 40.500 39.000 0.512 0.000 1.136 411 F HN 0.130 nan 8.300 nan 0.000 0.470 412 V N 6.330 125.837 119.914 -0.678 0.000 2.577 412 V HA 0.383 4.504 4.120 0.002 0.000 0.303 412 V C -0.794 174.780 176.094 -0.866 0.000 1.042 412 V CA -0.980 60.978 62.300 -0.570 0.000 0.872 412 V CB 1.568 33.237 31.823 -0.257 0.000 0.998 412 V HN 0.599 nan 8.190 nan 0.000 0.423 413 V N 6.284 125.824 119.914 -0.623 0.000 2.432 413 V HA 0.454 4.575 4.120 0.002 0.000 0.275 413 V C 0.213 176.122 176.094 -0.308 0.000 1.043 413 V CA -0.055 61.948 62.300 -0.494 0.000 0.925 413 V CB 1.260 32.937 31.823 -0.244 0.000 0.985 413 V HN 0.815 nan 8.190 nan 0.000 0.466 414 M N 3.735 123.167 119.600 -0.280 0.000 2.705 414 M HA 0.480 4.961 4.480 0.002 0.000 0.311 414 M C -0.028 176.217 176.300 -0.092 0.000 1.214 414 M CA -0.758 54.417 55.300 -0.207 0.000 0.920 414 M CB 1.627 34.066 32.600 -0.268 0.000 1.687 414 M HN 0.431 nan 8.290 nan 0.000 0.481 415 K N 1.164 121.510 120.400 -0.090 0.000 2.402 415 K HA 0.279 4.600 4.320 0.002 0.000 0.285 415 K C -0.249 176.362 176.600 0.018 0.000 1.054 415 K CA -0.070 56.193 56.287 -0.041 0.000 1.001 415 K CB 0.234 32.693 32.500 -0.067 0.000 0.946 415 K HN 0.825 nan 8.250 nan 0.000 0.473 416 G N 4.265 113.131 108.800 0.109 0.000 2.434 416 G HA2 0.297 4.258 3.960 0.002 0.000 0.330 416 G HA3 0.297 4.258 3.960 0.002 0.000 0.330 416 G C -2.013 172.980 174.900 0.155 0.000 1.155 416 G CA -1.613 43.589 45.100 0.169 0.000 0.917 416 G HN 0.487 nan 8.290 nan 0.000 0.493 417 P HA -0.045 nan 4.420 nan 0.000 0.220 417 P C 0.906 178.278 177.300 0.119 0.000 1.148 417 P CA 0.874 64.048 63.100 0.123 0.000 0.803 417 P CB 0.352 32.128 31.700 0.128 0.000 0.782 418 N N -1.168 117.622 118.700 0.150 0.000 2.234 418 N HA 0.027 4.768 4.740 0.002 0.000 0.227 418 N C 0.343 175.939 175.510 0.143 0.000 1.151 418 N CA -0.006 53.117 53.050 0.122 0.000 0.865 418 N CB 0.090 38.654 38.487 0.128 0.000 1.066 418 N HN 0.032 nan 8.380 nan 0.000 0.515 419 D N 1.991 122.520 120.400 0.214 0.000 2.172 419 D HA -0.163 4.478 4.640 0.002 0.000 0.196 419 D C 1.859 178.397 176.300 0.397 0.000 0.999 419 D CA 1.003 55.244 54.000 0.402 0.000 0.856 419 D CB -0.036 40.976 40.800 0.353 0.000 0.934 419 D HN 0.299 nan 8.370 nan 0.000 0.453 420 A N 0.118 123.063 122.820 0.207 0.000 2.076 420 A HA -0.126 4.195 4.320 0.002 0.000 0.220 420 A C 2.173 179.842 177.584 0.141 0.000 1.160 420 A CA 0.935 53.068 52.037 0.160 0.000 0.653 420 A CB -0.516 18.532 19.000 0.080 0.000 0.801 420 A HN 0.300 nan 8.150 nan 0.000 0.455 421 L N -1.006 120.276 121.223 0.098 0.000 2.585 421 L HA 0.173 4.514 4.340 0.002 0.000 0.226 421 L C -0.233 176.625 176.870 -0.020 0.000 1.113 421 L CA -0.475 54.383 54.840 0.030 0.000 0.876 421 L CB -0.144 41.909 42.059 -0.010 0.000 1.072 421 L HN 0.173 nan 8.230 nan 0.000 0.468 422 L N 0.317 121.515 121.223 -0.040 0.000 2.416 422 L HA 0.485 4.826 4.340 0.002 0.000 0.262 422 L C 0.835 177.498 176.870 -0.346 0.000 1.093 422 L CA -0.085 54.562 54.840 -0.321 0.000 0.801 422 L CB 0.484 42.093 42.059 -0.750 0.000 1.191 422 L HN -0.001 nan 8.230 nan 0.000 0.459 423 R N 0.522 120.795 120.500 -0.378 0.000 2.357 423 R HA 0.505 4.846 4.340 0.002 0.000 0.296 423 R C -1.363 174.689 176.300 -0.412 0.000 1.052 423 R CA -0.334 55.636 56.100 -0.217 0.000 0.988 423 R CB -0.154 30.100 30.300 -0.076 0.000 1.025 423 R HN 0.629 nan 8.270 nan 0.000 0.469 424 W N 2.377 123.792 121.300 0.191 0.000 2.844 424 W HA 0.566 5.227 4.660 0.002 0.000 0.340 424 W C -1.535 175.072 176.519 0.146 0.000 1.093 424 W CA -1.792 55.680 57.345 0.212 0.000 1.212 424 W CB 1.677 31.251 29.460 0.190 0.000 1.422 424 W HN 0.665 nan 8.180 nan 0.000 0.515 425 P HA 0.165 nan 4.420 nan 0.000 0.274 425 P C -1.010 176.493 177.300 0.340 0.000 1.246 425 P CA -0.366 63.050 63.100 0.526 0.000 0.795 425 P CB 0.884 32.828 31.700 0.405 0.000 1.006 426 F N 1.780 121.912 119.950 0.302 0.000 2.543 426 F HA 0.148 4.675 4.527 0.001 0.000 0.375 426 F C 0.761 176.488 175.800 -0.122 0.000 1.075 426 F CA 0.143 58.075 58.000 -0.115 0.000 1.225 426 F CB 0.139 39.166 39.000 0.043 0.000 1.099 426 F HN 0.292 nan 8.300 nan 0.000 0.561 427 N N 3.306 121.517 118.700 -0.815 0.000 2.466 427 N HA 0.072 4.813 4.740 0.002 0.000 0.272 427 N C -1.300 173.789 175.510 -0.702 0.000 1.455 427 N CA -0.279 52.410 53.050 -0.602 0.000 0.875 427 N CB 0.158 38.460 38.487 -0.307 0.000 1.372 427 N HN 0.493 nan 8.380 nan 0.000 0.492 428 Q N 0.666 119.765 119.800 -1.168 0.000 2.259 428 Q HA 0.138 4.479 4.340 0.002 0.000 0.249 428 Q C -0.180 175.538 176.000 -0.471 0.000 0.914 428 Q CA -0.119 55.249 55.803 -0.726 0.000 0.904 428 Q CB 1.507 29.811 28.738 -0.724 0.000 1.213 428 Q HN 0.228 nan 8.270 nan 0.000 0.428 429 K N 1.146 121.342 120.400 -0.341 0.000 2.401 429 K HA 0.242 4.563 4.320 0.002 0.000 0.278 429 K C -0.902 175.447 176.600 -0.418 0.000 1.018 429 K CA -0.149 55.935 56.287 -0.338 0.000 0.981 429 K CB 0.548 32.912 32.500 -0.227 0.000 0.933 429 K HN 0.314 nan 8.250 nan 0.000 0.477 430 V N 3.476 122.964 119.914 -0.709 0.000 2.540 430 V HA 0.264 4.385 4.120 0.002 0.000 0.302 430 V C -0.551 175.187 176.094 -0.594 0.000 1.035 430 V CA -0.819 61.016 62.300 -0.775 0.000 0.873 430 V CB 2.025 33.031 31.823 -1.361 0.000 0.992 430 V HN 0.859 nan 8.190 nan 0.000 0.428 431 T N 6.374 120.764 114.554 -0.275 0.000 2.779 431 T HA 0.682 5.033 4.350 0.002 0.000 0.280 431 T C -0.487 174.209 174.700 -0.007 0.000 0.987 431 T CA -0.301 61.737 62.100 -0.103 0.000 0.966 431 T CB 0.883 69.725 68.868 -0.043 0.000 0.933 431 T HN 0.350 nan 8.240 nan 0.000 0.442 432 L N 4.045 125.325 121.223 0.094 0.000 2.346 432 L HA 0.698 5.039 4.340 0.002 0.000 0.276 432 L C -0.336 176.719 176.870 0.307 0.000 1.006 432 L CA -0.775 54.140 54.840 0.125 0.000 0.817 432 L CB 1.645 43.700 42.059 -0.007 0.000 1.272 432 L HN 0.455 nan 8.230 nan 0.000 0.421 433 M N 4.040 123.804 119.600 0.275 0.000 2.550 433 M HA 0.462 4.943 4.480 0.002 0.000 0.292 433 M C -1.503 175.020 176.300 0.372 0.000 1.221 433 M CA -0.728 54.797 55.300 0.375 0.000 0.873 433 M CB 3.141 35.828 32.600 0.145 0.000 1.727 433 M HN 0.290 nan 8.290 nan 0.000 0.459 434 L N 3.533 124.998 121.223 0.404 0.000 2.316 434 L HA 0.580 4.921 4.340 0.002 0.000 0.280 434 L C -1.499 175.572 176.870 0.333 0.000 1.006 434 L CA -0.292 54.741 54.840 0.322 0.000 0.836 434 L CB 0.986 43.193 42.059 0.246 0.000 1.221 434 L HN 0.642 nan 8.230 nan 0.000 0.418 435 L N 3.858 125.249 121.223 0.280 0.000 2.367 435 L HA 0.277 4.618 4.340 0.002 0.000 0.275 435 L C -0.005 177.135 176.870 0.449 0.000 1.129 435 L CA -0.420 54.595 54.840 0.293 0.000 0.839 435 L CB 0.648 42.725 42.059 0.029 0.000 1.133 435 L HN 0.613 nan 8.230 nan 0.000 0.453 436 D N 2.912 123.646 120.400 0.556 0.000 2.325 436 D HA 0.034 4.676 4.640 0.002 0.000 0.251 436 D C 0.656 176.929 176.300 -0.045 0.000 1.196 436 D CA 0.029 53.953 54.000 -0.127 0.000 0.866 436 D CB 1.077 41.636 40.800 -0.402 0.000 1.101 436 D HN 0.460 nan 8.370 nan 0.000 0.476 437 Q N 2.745 122.488 119.800 -0.094 0.000 2.515 437 Q HA -0.064 4.277 4.340 0.002 0.000 0.212 437 Q C 0.594 176.537 176.000 -0.095 0.000 0.970 437 Q CA 0.292 56.059 55.803 -0.059 0.000 0.941 437 Q CB 0.060 28.790 28.738 -0.012 0.000 0.998 437 Q HN 0.427 nan 8.270 nan 0.000 0.518 438 N N 0.823 119.432 118.700 -0.152 0.000 2.236 438 N HA -0.051 4.690 4.740 0.002 0.000 0.196 438 N C -0.478 174.944 175.510 -0.145 0.000 1.114 438 N CA -0.048 52.917 53.050 -0.142 0.000 0.859 438 N CB 0.234 38.617 38.487 -0.173 0.000 0.982 438 N HN 0.050 nan 8.380 nan 0.000 0.493 439 N N -0.930 117.676 118.700 -0.155 0.000 2.667 439 N HA -0.290 4.451 4.740 0.002 0.000 0.263 439 N C 0.270 175.635 175.510 -0.241 0.000 1.038 439 N CA 1.194 54.140 53.050 -0.174 0.000 0.749 439 N CB -0.932 37.523 38.487 -0.053 0.000 0.892 439 N HN 0.446 nan 8.380 nan 0.000 0.546 440 R N -0.670 119.624 120.500 -0.343 0.000 2.769 440 R HA 0.565 4.906 4.340 0.002 0.000 0.191 440 R C 0.889 177.026 176.300 -0.272 0.000 0.881 440 R CA 1.270 57.221 56.100 -0.248 0.000 1.133 440 R CB -0.273 29.924 30.300 -0.170 0.000 1.607 440 R HN 0.786 nan 8.270 nan 0.000 0.613 441 E N 2.238 122.241 120.200 -0.329 0.000 2.621 441 E HA 0.507 4.858 4.350 0.002 0.000 0.263 441 E C -1.278 175.276 176.600 -0.077 0.000 1.033 441 E CA -0.764 55.528 56.400 -0.180 0.000 0.778 441 E CB -0.161 29.501 29.700 -0.063 0.000 1.426 441 E HN 0.540 nan 8.360 nan 0.000 0.394 442 H N 0.010 119.139 119.070 0.098 0.000 2.562 442 H HA 0.426 4.983 4.556 0.002 0.000 0.352 442 H C 0.389 175.794 175.328 0.128 0.000 1.125 442 H CA -0.727 55.425 56.048 0.175 0.000 1.379 442 H CB 1.778 31.606 29.762 0.109 0.000 1.464 442 H HN 0.344 nan 8.280 nan 0.000 0.563 443 V N 4.657 124.705 119.914 0.223 0.000 2.461 443 V HA 0.179 4.300 4.120 0.002 0.000 0.275 443 V C 0.620 176.696 176.094 -0.030 0.000 1.047 443 V CA -0.113 62.135 62.300 -0.086 0.000 0.955 443 V CB 0.687 32.270 31.823 -0.399 0.000 0.988 443 V HN 0.558 nan 8.190 nan 0.000 0.471 444 I N 3.919 124.452 120.570 -0.061 0.000 2.722 444 I HA 0.685 4.856 4.170 0.002 0.000 0.295 444 I C -1.703 174.454 176.117 0.067 0.000 1.161 444 I CA -0.245 61.101 61.300 0.077 0.000 1.032 444 I CB 2.361 40.424 38.000 0.103 0.000 1.244 444 I HN 0.649 nan 8.210 nan 0.000 0.421 445 D N 4.788 125.328 120.400 0.234 0.000 2.599 445 D HA 0.852 5.493 4.640 0.002 0.000 0.252 445 D C -1.721 174.706 176.300 0.211 0.000 1.232 445 D CA -0.151 53.982 54.000 0.222 0.000 0.819 445 D CB 2.623 43.618 40.800 0.324 0.000 1.401 445 D HN 0.822 nan 8.370 nan 0.000 0.429 446 A N 0.610 123.524 122.820 0.158 0.000 2.587 446 A HA 0.815 5.136 4.320 0.002 0.000 0.293 446 A C -1.666 176.002 177.584 0.140 0.000 1.087 446 A CA -0.727 51.342 52.037 0.053 0.000 0.692 446 A CB 1.044 20.031 19.000 -0.022 0.000 1.291 446 A HN 0.564 nan 8.150 nan 0.000 0.407 447 F N -0.850 119.102 119.950 0.003 0.000 2.662 447 F HA 0.860 5.388 4.527 0.002 0.000 0.312 447 F C -0.649 175.120 175.800 -0.051 0.000 1.113 447 F CA -1.122 56.878 58.000 -0.000 0.000 0.951 447 F CB 1.410 40.436 39.000 0.044 0.000 1.344 447 F HN 0.409 nan 8.300 nan 0.000 0.462 448 R N 2.248 122.887 120.500 0.231 0.000 2.265 448 R HA 0.479 4.820 4.340 0.002 0.000 0.328 448 R C -2.807 173.552 176.300 0.098 0.000 0.969 448 R CA -2.086 54.047 56.100 0.055 0.000 0.832 448 R CB 1.380 31.684 30.300 0.007 0.000 1.139 448 R HN 0.485 nan 8.270 nan 0.000 0.457 449 P HA -0.048 nan 4.420 nan 0.000 0.266 449 P C -0.507 176.588 177.300 -0.341 0.000 1.195 449 P CA 0.124 62.878 63.100 -0.578 0.000 0.768 449 P CB 0.615 31.593 31.700 -1.203 0.000 0.838 450 D N 2.466 122.787 120.400 -0.132 0.000 2.313 450 D HA 0.031 4.672 4.640 0.002 0.000 0.239 450 D C 1.096 177.461 176.300 0.107 0.000 1.142 450 D CA -0.245 53.785 54.000 0.050 0.000 0.847 450 D CB 1.208 42.100 40.800 0.153 0.000 1.082 450 D HN -0.030 nan 8.370 nan 0.000 0.480 451 V N 3.554 123.501 119.914 0.055 0.000 2.982 451 V HA -0.226 3.895 4.120 0.002 0.000 0.265 451 V C 2.284 178.472 176.094 0.157 0.000 1.122 451 V CA 2.337 64.699 62.300 0.104 0.000 1.143 451 V CB -0.837 31.022 31.823 0.060 0.000 0.726 451 V HN 0.747 nan 8.190 nan 0.000 0.507 452 T N -4.274 110.369 114.554 0.149 0.000 3.060 452 T HA 0.095 4.447 4.350 0.002 0.000 0.249 452 T C 0.975 175.771 174.700 0.160 0.000 1.079 452 T CA 0.563 62.744 62.100 0.134 0.000 1.013 452 T CB 0.183 69.108 68.868 0.093 0.000 0.975 452 T HN 0.311 nan 8.240 nan 0.000 0.518 453 S N 1.753 117.601 115.700 0.248 0.000 2.548 453 S HA 0.313 4.784 4.470 0.002 0.000 0.277 453 S C 1.578 176.279 174.600 0.169 0.000 1.315 453 S CA -0.102 58.233 58.200 0.226 0.000 1.050 453 S CB 0.859 64.265 63.200 0.342 0.000 0.918 453 S HN 0.544 nan 8.310 nan 0.000 0.497 454 S N 3.560 119.290 115.700 0.050 0.000 2.507 454 S HA -0.049 4.422 4.470 0.002 0.000 0.235 454 S C 1.687 176.232 174.600 -0.091 0.000 0.988 454 S CA 0.931 59.131 58.200 0.001 0.000 0.944 454 S CB -0.358 62.826 63.200 -0.026 0.000 0.762 454 S HN 0.600 nan 8.310 nan 0.000 0.526 455 S N 0.912 116.470 115.700 -0.237 0.000 2.474 455 S HA 0.154 4.625 4.470 0.002 0.000 0.235 455 S C 0.462 174.636 174.600 -0.710 0.000 0.997 455 S CA 0.831 58.688 58.200 -0.572 0.000 0.949 455 S CB -0.377 62.270 63.200 -0.922 0.000 0.766 455 S HN 0.745 nan 8.310 nan 0.000 0.517 456 F N 0.660 120.721 119.950 0.184 0.000 2.683 456 F HA 0.348 4.876 4.527 0.001 0.000 0.306 456 F C 0.803 176.824 175.800 0.369 0.000 1.102 456 F CA -0.652 57.536 58.000 0.313 0.000 1.244 456 F CB 0.219 39.447 39.000 0.381 0.000 1.029 456 F HN -0.063 nan 8.300 nan 0.000 0.545 457 Q N 1.117 121.084 119.800 0.278 0.000 2.318 457 Q HA 0.189 4.530 4.340 0.002 0.000 0.222 457 Q C 0.388 176.323 176.000 -0.108 0.000 1.003 457 Q CA -0.577 55.336 55.803 0.182 0.000 0.936 457 Q CB 0.728 29.499 28.738 0.055 0.000 1.204 457 Q HN 0.279 nan 8.270 nan 0.000 0.524 458 R N 1.520 121.722 120.500 -0.497 0.000 2.484 458 R HA 0.092 4.433 4.340 0.002 0.000 0.293 458 R C -2.117 173.784 176.300 -0.665 0.000 1.023 458 R CA -1.048 54.242 56.100 -1.349 0.000 1.037 458 R CB -0.132 29.340 30.300 -1.380 0.000 0.951 458 R HN 0.241 nan 8.270 nan 0.000 0.418 459 P HA -0.078 nan 4.420 nan 0.000 0.265 459 P C -0.248 176.910 177.300 -0.236 0.000 1.193 459 P CA -0.105 62.817 63.100 -0.297 0.000 0.765 459 P CB 1.031 32.602 31.700 -0.215 0.000 0.823 460 V N 2.464 122.276 119.914 -0.171 0.000 2.908 460 V HA 0.055 4.176 4.120 0.002 0.000 0.240 460 V C 0.890 176.919 176.094 -0.108 0.000 1.117 460 V CA 1.038 63.260 62.300 -0.130 0.000 1.133 460 V CB -0.512 31.246 31.823 -0.109 0.000 0.857 460 V HN 0.501 nan 8.190 nan 0.000 0.478 461 N N 0.502 119.136 118.700 -0.111 0.000 2.448 461 N HA 0.122 4.863 4.740 0.002 0.000 0.274 461 N C 0.538 175.980 175.510 -0.113 0.000 1.239 461 N CA -0.125 52.864 53.050 -0.102 0.000 0.982 461 N CB 0.769 39.197 38.487 -0.099 0.000 1.199 461 N HN 0.053 nan 8.380 nan 0.000 0.576 462 D N -0.123 120.208 120.400 -0.116 0.000 2.178 462 D HA -0.028 4.613 4.640 0.002 0.000 0.201 462 D C -0.325 175.881 176.300 -0.155 0.000 0.980 462 D CA 1.538 55.460 54.000 -0.130 0.000 0.842 462 D CB 0.333 41.046 40.800 -0.144 0.000 0.948 462 D HN 0.329 nan 8.370 nan 0.000 0.472 463 M N 0.028 119.533 119.600 -0.157 0.000 2.386 463 M HA 0.287 4.768 4.480 0.002 0.000 0.293 463 M C -0.775 175.437 176.300 -0.147 0.000 1.120 463 M CA -0.957 54.243 55.300 -0.166 0.000 0.909 463 M CB 2.255 34.754 32.600 -0.169 0.000 1.661 463 M HN -0.291 nan 8.290 nan 0.000 0.452 464 N N 1.452 120.052 118.700 -0.166 0.000 2.379 464 N HA 0.421 5.162 4.740 0.002 0.000 0.260 464 N C -0.372 175.040 175.510 -0.164 0.000 1.254 464 N CA -0.360 52.590 53.050 -0.166 0.000 0.958 464 N CB 0.678 39.048 38.487 -0.195 0.000 1.208 464 N HN 0.506 nan 8.380 nan 0.000 0.532 465 I N 0.965 121.435 120.570 -0.167 0.000 2.710 465 I HA -0.002 4.169 4.170 0.002 0.000 0.286 465 I C 1.101 177.101 176.117 -0.195 0.000 1.181 465 I CA -0.394 60.810 61.300 -0.160 0.000 1.430 465 I CB -0.917 36.990 38.000 -0.154 0.000 1.367 465 I HN 0.414 nan 8.210 nan 0.000 0.577 466 A N 5.983 128.701 122.820 -0.169 0.000 2.332 466 A HA 0.594 4.915 4.320 0.002 0.000 0.258 466 A C 0.291 177.819 177.584 -0.094 0.000 1.087 466 A CA -0.197 51.763 52.037 -0.128 0.000 0.802 466 A CB 0.467 19.394 19.000 -0.122 0.000 1.042 466 A HN 0.879 nan 8.150 nan 0.000 0.489 467 S N -0.253 115.498 115.700 0.085 0.000 2.556 467 S HA 0.900 5.371 4.470 0.002 0.000 0.271 467 S C -0.094 174.610 174.600 0.173 0.000 1.135 467 S CA 0.145 58.419 58.200 0.123 0.000 0.858 467 S CB 1.494 64.680 63.200 -0.024 0.000 1.114 467 S HN 2.437 nan 8.310 nan 0.000 0.468 468 G N 0.020 108.845 108.800 0.041 0.000 2.601 468 G HA2 0.284 4.245 3.960 0.002 0.000 0.080 468 G HA3 0.284 4.245 3.960 0.002 0.000 0.080 468 G C -1.467 173.285 174.900 -0.247 0.000 1.046 468 G CA 0.179 45.131 45.100 -0.246 0.000 1.143 468 G HN 1.357 nan 8.290 nan 0.000 0.507 469 C N 3.085 122.141 119.300 -0.407 0.000 2.317 469 C HA 0.517 4.979 4.460 0.002 0.000 0.306 469 C C -0.771 173.998 174.990 -0.369 0.000 1.087 469 C CA -0.705 58.182 59.018 -0.219 0.000 1.529 469 C CB 1.222 29.035 27.740 0.121 0.000 1.880 469 C HN 0.570 nan 8.230 nan 0.000 0.417 470 P HA -0.083 nan 4.420 nan 0.000 0.220 470 P C 0.427 177.670 177.300 -0.095 0.000 1.148 470 P CA 1.269 64.290 63.100 -0.132 0.000 0.803 470 P CB 0.421 32.128 31.700 0.012 0.000 0.782 471 L N -1.462 119.720 121.223 -0.069 0.000 3.108 471 L HA 0.272 4.613 4.340 0.002 0.000 0.251 471 L C 1.553 178.535 176.870 0.187 0.000 1.315 471 L CA -0.607 54.193 54.840 -0.067 0.000 1.048 471 L CB -0.475 41.462 42.059 -0.204 0.000 1.432 471 L HN -0.212 nan 8.230 nan 0.000 0.543 472 F N 0.910 120.871 119.950 0.018 0.000 2.095 472 F HA -0.148 4.380 4.527 0.002 0.000 0.298 472 F C 0.952 176.778 175.800 0.042 0.000 1.104 472 F CA 0.709 58.719 58.000 0.017 0.000 1.232 472 F CB 0.246 39.228 39.000 -0.030 0.000 0.987 472 F HN 0.307 nan 8.300 nan 0.000 0.475 473 C N 0.971 120.305 119.300 0.056 0.000 2.752 473 C HA 0.452 4.913 4.460 0.002 0.000 0.360 473 C C -2.771 172.119 174.990 -0.167 0.000 1.081 473 C CA -1.777 57.146 59.018 -0.157 0.000 1.272 473 C CB 0.914 28.521 27.740 -0.222 0.000 1.754 473 C HN 0.054 nan 8.230 nan 0.000 0.483 474 P HA 0.066 nan 4.420 nan 0.000 0.267 474 P C 0.840 178.001 177.300 -0.233 0.000 1.209 474 P CA 0.295 63.067 63.100 -0.547 0.000 0.763 474 P CB 0.751 32.183 31.700 -0.447 0.000 0.816 475 V N 2.916 122.750 119.914 -0.134 0.000 2.439 475 V HA -0.303 3.819 4.120 0.002 0.000 0.253 475 V C 2.236 178.316 176.094 -0.022 0.000 1.074 475 V CA 2.699 64.987 62.300 -0.021 0.000 1.076 475 V CB -1.332 30.506 31.823 0.024 0.000 0.664 475 V HN 0.691 nan 8.190 nan 0.000 0.461 476 S N -0.017 115.648 115.700 -0.059 0.000 2.345 476 S HA -0.281 4.190 4.470 0.002 0.000 0.220 476 S C 1.922 176.507 174.600 -0.025 0.000 1.031 476 S CA 1.654 59.835 58.200 -0.032 0.000 0.996 476 S CB -0.377 62.796 63.200 -0.045 0.000 0.882 476 S HN 0.630 nan 8.310 nan 0.000 0.445 477 K N 1.355 121.713 120.400 -0.071 0.000 1.972 477 K HA -0.206 4.115 4.320 0.002 0.000 0.227 477 K C 1.543 178.136 176.600 -0.011 0.000 1.046 477 K CA 1.878 58.130 56.287 -0.059 0.000 1.013 477 K CB -0.559 31.842 32.500 -0.164 0.000 0.741 477 K HN 0.643 nan 8.250 nan 0.000 0.446 478 M N -0.787 118.730 119.600 -0.139 0.000 1.703 478 M HA 0.246 4.727 4.480 0.002 0.000 0.141 478 M C 1.233 177.569 176.300 0.061 0.000 1.136 478 M CA 1.502 56.774 55.300 -0.047 0.000 0.771 478 M CB -0.741 31.708 32.600 -0.251 0.000 0.942 478 M HN 0.598 nan 8.290 nan 0.000 0.416 479 E N -0.640 119.618 120.200 0.096 0.000 4.109 479 E HA -0.337 4.014 4.350 0.002 0.000 0.206 479 E C 1.770 178.484 176.600 0.190 0.000 1.281 479 E CA 3.451 60.006 56.400 0.258 0.000 2.179 479 E CB -2.656 27.216 29.700 0.287 0.000 1.884 479 E HN 1.774 nan 8.360 nan 0.000 0.280 480 A N 0.923 123.815 122.820 0.120 0.000 2.310 480 A HA 0.379 4.700 4.320 0.002 0.000 0.206 480 A C 1.914 179.544 177.584 0.077 0.000 1.253 480 A CA 3.454 55.541 52.037 0.084 0.000 0.768 480 A CB -1.773 17.257 19.000 0.051 0.000 0.755 480 A HN 2.486 nan 8.150 nan 0.000 0.505 481 K N -2.547 117.909 120.400 0.092 0.000 8.071 481 K HA -0.005 4.317 4.320 0.002 0.000 0.189 481 K C 0.450 177.095 176.600 0.075 0.000 1.602 481 K CA 1.154 57.483 56.287 0.070 0.000 0.928 481 K CB -1.724 30.804 32.500 0.047 0.000 0.360 481 K HN 1.345 nan 8.250 nan 0.000 0.417 482 N N -1.208 117.523 118.700 0.051 0.000 2.615 482 N HA -0.180 4.561 4.740 0.002 0.000 0.167 482 N C 0.478 175.962 175.510 -0.043 0.000 0.858 482 N CA 2.985 56.054 53.050 0.031 0.000 0.890 482 N CB -1.084 37.495 38.487 0.153 0.000 0.837 482 N HN 1.952 nan 8.380 nan 0.000 0.671 483 S N -2.045 113.539 115.700 -0.195 0.000 2.601 483 S HA 0.334 4.805 4.470 0.002 0.000 0.244 483 S C 0.410 174.790 174.600 -0.366 0.000 1.001 483 S CA -0.397 57.645 58.200 -0.264 0.000 0.984 483 S CB -0.228 62.799 63.200 -0.288 0.000 0.842 483 S HN 0.522 nan 8.310 nan 0.000 0.474 484 Y N 0.808 121.084 120.300 -0.040 0.000 2.436 484 Y HA 0.351 4.902 4.550 0.002 0.000 0.288 484 Y C 0.867 176.697 175.900 -0.117 0.000 1.112 484 Y CA -0.162 57.909 58.100 -0.049 0.000 1.220 484 Y CB 0.276 38.698 38.460 -0.064 0.000 1.073 484 Y HN 0.177 nan 8.280 nan 0.000 0.552 485 V N 1.975 121.875 119.914 -0.024 0.000 2.394 485 V HA 0.444 4.565 4.120 0.002 0.000 0.282 485 V C -0.350 175.714 176.094 -0.051 0.000 1.031 485 V CA -0.776 61.435 62.300 -0.149 0.000 0.881 485 V CB 1.394 33.102 31.823 -0.192 0.000 0.982 485 V HN 0.118 nan 8.190 nan 0.000 0.451 486 R N 3.183 123.664 120.500 -0.031 0.000 2.548 486 R HA 0.339 4.680 4.340 0.002 0.000 0.280 486 R C -1.004 175.308 176.300 0.020 0.000 1.061 486 R CA -0.490 55.614 56.100 0.007 0.000 0.915 486 R CB 1.294 31.607 30.300 0.021 0.000 1.210 486 R HN 0.797 nan 8.270 nan 0.000 0.442 487 D N 3.161 123.575 120.400 0.024 0.000 2.708 487 D HA -0.213 4.428 4.640 0.002 0.000 0.236 487 D C -0.550 175.765 176.300 0.026 0.000 1.146 487 D CA 1.907 55.924 54.000 0.027 0.000 0.662 487 D CB -0.699 40.120 40.800 0.032 0.000 1.059 487 D HN 0.925 nan 8.370 nan 0.000 0.428 488 D N -1.722 118.702 120.400 0.040 0.000 2.723 488 D HA -0.189 4.452 4.640 0.002 0.000 0.236 488 D C -0.581 175.747 176.300 0.046 0.000 1.138 488 D CA 1.480 55.527 54.000 0.078 0.000 0.676 488 D CB -0.810 40.033 40.800 0.072 0.000 1.069 488 D HN 0.717 nan 8.370 nan 0.000 0.430 489 A N -0.258 122.531 122.820 -0.052 0.000 2.604 489 A HA 0.752 5.073 4.320 0.002 0.000 0.295 489 A C -0.407 176.993 177.584 -0.307 0.000 1.067 489 A CA -0.468 51.459 52.037 -0.184 0.000 0.683 489 A CB 1.278 20.141 19.000 -0.228 0.000 1.281 489 A HN 0.661 nan 8.150 nan 0.000 0.407 490 I N -2.471 117.831 120.570 -0.447 0.000 3.042 490 I HA 0.925 5.096 4.170 0.002 0.000 0.310 490 I C -1.651 174.187 176.117 -0.464 0.000 1.117 490 I CA -1.130 59.958 61.300 -0.355 0.000 1.003 490 I CB 2.238 39.980 38.000 -0.429 0.000 1.228 490 I HN 0.426 nan 8.210 nan 0.000 0.443 491 F N 3.968 123.856 119.950 -0.104 0.000 2.518 491 F HA 0.587 5.115 4.527 0.001 0.000 0.323 491 F C -0.320 175.461 175.800 -0.032 0.000 1.129 491 F CA -0.700 57.254 58.000 -0.078 0.000 0.920 491 F CB 1.879 40.845 39.000 -0.057 0.000 1.160 491 F HN 0.167 nan 8.300 nan 0.000 0.440 492 I N 3.287 123.937 120.570 0.133 0.000 2.412 492 I HA 0.390 4.561 4.170 0.002 0.000 0.296 492 I C -0.360 175.870 176.117 0.189 0.000 0.987 492 I CA -0.800 60.602 61.300 0.169 0.000 1.180 492 I CB 1.793 39.920 38.000 0.212 0.000 1.340 492 I HN 0.579 nan 8.210 nan 0.000 0.455 493 K N 4.420 124.904 120.400 0.141 0.000 2.378 493 K HA 0.820 5.141 4.320 0.002 0.000 0.252 493 K C -1.429 175.227 176.600 0.093 0.000 0.931 493 K CA -0.514 55.820 56.287 0.078 0.000 0.794 493 K CB 2.427 34.928 32.500 0.002 0.000 1.181 493 K HN 0.754 nan 8.250 nan 0.000 0.425 494 A N 4.737 127.599 122.820 0.070 0.000 2.386 494 A HA 0.717 5.038 4.320 0.002 0.000 0.311 494 A C -1.076 176.534 177.584 0.042 0.000 1.068 494 A CA -0.836 51.252 52.037 0.085 0.000 0.743 494 A CB 0.702 19.803 19.000 0.167 0.000 1.258 494 A HN 0.701 nan 8.150 nan 0.000 0.429 495 I N 2.510 123.109 120.570 0.049 0.000 2.468 495 I HA 0.311 4.482 4.170 0.002 0.000 0.285 495 I C -0.976 175.161 176.117 0.032 0.000 1.039 495 I CA -0.798 60.529 61.300 0.045 0.000 1.074 495 I CB 2.099 40.106 38.000 0.013 0.000 1.228 495 I HN 0.297 nan 8.210 nan 0.000 0.436 496 V N 4.880 124.859 119.914 0.108 0.000 2.350 496 V HA 0.163 4.284 4.120 0.002 0.000 0.276 496 V C 0.268 176.382 176.094 0.033 0.000 1.028 496 V CA -0.555 61.788 62.300 0.072 0.000 0.860 496 V CB 1.482 33.449 31.823 0.241 0.000 0.990 496 V HN 0.692 nan 8.190 nan 0.000 0.453 497 D N 4.293 124.662 120.400 -0.052 0.000 2.458 497 D HA 0.060 4.701 4.640 0.002 0.000 0.243 497 D C 0.557 176.830 176.300 -0.045 0.000 1.146 497 D CA 0.081 54.048 54.000 -0.054 0.000 0.877 497 D CB 1.249 41.989 40.800 -0.099 0.000 1.176 497 D HN 0.506 nan 8.370 nan 0.000 0.461 498 L N 3.196 124.414 121.223 -0.008 0.000 2.685 498 L HA 0.080 4.421 4.340 0.002 0.000 0.233 498 L C 0.933 177.794 176.870 -0.015 0.000 1.173 498 L CA -0.205 54.641 54.840 0.010 0.000 0.961 498 L CB -0.041 42.050 42.059 0.054 0.000 1.217 498 L HN 0.264 nan 8.230 nan 0.000 0.478 499 T N 1.089 115.617 114.554 -0.044 0.000 2.866 499 T HA 0.192 4.543 4.350 0.002 0.000 0.293 499 T C 1.292 175.960 174.700 -0.053 0.000 1.005 499 T CA 1.196 63.269 62.100 -0.046 0.000 1.162 499 T CB 0.749 69.581 68.868 -0.060 0.000 0.968 499 T HN 0.658 nan 8.240 nan 0.000 0.530 500 G N 2.547 111.328 108.800 -0.033 0.000 2.179 500 G HA2 -0.209 3.752 3.960 0.002 0.000 0.260 500 G HA3 -0.209 3.752 3.960 0.002 0.000 0.260 500 G C 0.106 174.997 174.900 -0.016 0.000 0.977 500 G CA 0.051 45.132 45.100 -0.031 0.000 0.641 500 G HN 0.633 nan 8.290 nan 0.000 0.533 501 L N 0.000 121.224 121.223 0.002 0.000 2.949 501 L HA 0.000 4.341 4.340 0.002 0.000 0.249 501 L CA 0.000 54.858 54.840 0.029 0.000 0.813 501 L CB 0.000 42.101 42.059 0.071 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502