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 1ymd_1_A DATA FIRST_RESID 376 DATA SEQUENCE MELIGDYSKA FLLQTVDGKH QDLKYISPET MVALLTGKFS NIVDKFVIVD DATA SEQUENCE CRYPYEYEGG HIKTAVNLPL ERDAESFLLK SPIAPXXXXK RVILIFHXEF DATA SEQUENCE SSERGPRMCR FIRERDRAVN DYPSLYYPEM YILKGGYKEF FPQHPNFCEP DATA SEQUENCE QDYRPMNHEA FKDELKTFRL KTRSW 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 376 M HA 0.000 nan 4.480 nan 0.000 0.227 376 M C 0.000 176.377 176.300 0.129 0.000 1.140 376 M CA 0.000 55.351 55.300 0.085 0.000 0.988 376 M CB 0.000 32.657 32.600 0.094 0.000 1.302 377 E N 3.847 124.138 120.200 0.152 0.000 2.409 377 E HA 0.281 4.640 4.350 0.015 0.000 0.257 377 E C -1.142 175.639 176.600 0.301 0.000 1.150 377 E CA -0.221 56.295 56.400 0.194 0.000 0.942 377 E CB 0.669 30.487 29.700 0.196 0.000 0.979 377 E HN 0.716 nan 8.360 nan 0.000 0.447 378 L N 0.987 122.344 121.223 0.223 0.000 2.468 378 L HA 0.297 4.646 4.340 0.015 0.000 0.254 378 L C 1.171 178.059 176.870 0.028 0.000 1.171 378 L CA -0.903 54.020 54.840 0.137 0.000 0.809 378 L CB 0.117 42.266 42.059 0.149 0.000 1.155 378 L HN 0.576 nan 8.230 nan 0.000 0.473 379 I N -1.590 118.755 120.570 -0.376 0.000 3.327 379 I HA 0.158 4.337 4.170 0.015 0.000 0.280 379 I C 1.550 177.464 176.117 -0.338 0.000 1.207 379 I CA -0.012 60.865 61.300 -0.706 0.000 1.280 379 I CB 0.096 37.619 38.000 -0.794 0.000 1.417 379 I HN 0.673 nan 8.210 nan 0.000 0.639 380 G N 1.569 110.159 108.800 -0.350 0.000 2.517 380 G HA2 -0.302 3.667 3.960 0.015 0.000 0.222 380 G HA3 -0.302 3.667 3.960 0.015 0.000 0.222 380 G C 0.907 175.279 174.900 -0.880 0.000 1.109 380 G CA 1.195 46.045 45.100 -0.416 0.000 0.746 380 G HN 0.967 nan 8.290 nan 0.000 0.576 381 D N -1.703 118.263 120.400 -0.724 0.000 2.340 381 D HA 0.027 4.676 4.640 0.015 0.000 0.217 381 D C 0.259 176.170 176.300 -0.647 0.000 1.081 381 D CA -0.953 52.598 54.000 -0.747 0.000 0.842 381 D CB -0.486 40.051 40.800 -0.439 0.000 0.934 381 D HN 0.379 nan 8.370 nan 0.000 0.511 382 Y N 0.274 120.470 120.300 -0.174 0.000 3.825 382 Y HA -0.287 4.271 4.550 0.015 0.000 0.221 382 Y C 1.731 177.563 175.900 -0.112 0.000 1.195 382 Y CA 0.186 58.210 58.100 -0.128 0.000 1.699 382 Y CB -2.986 35.410 38.460 -0.107 0.000 1.531 382 Y HN 0.282 nan 8.280 nan 0.000 0.640 383 S N -0.889 114.769 115.700 -0.070 0.000 2.439 383 S HA 0.206 4.685 4.470 0.015 0.000 0.224 383 S C 0.669 175.242 174.600 -0.044 0.000 1.029 383 S CA 0.746 58.907 58.200 -0.064 0.000 0.946 383 S CB 0.732 63.867 63.200 -0.107 0.000 0.797 383 S HN 0.649 nan 8.310 nan 0.000 0.504 384 K N -0.674 119.689 120.400 -0.062 0.000 2.672 384 K HA 0.702 5.031 4.320 0.015 0.000 0.295 384 K C -1.183 175.380 176.600 -0.062 0.000 1.042 384 K CA -0.821 55.439 56.287 -0.044 0.000 0.869 384 K CB 0.778 33.251 32.500 -0.046 0.000 1.541 384 K HN 0.068 nan 8.250 nan 0.000 0.396 385 A N 0.749 123.564 122.820 -0.008 0.000 2.346 385 A HA 0.506 4.835 4.320 0.015 0.000 0.252 385 A C -0.691 176.899 177.584 0.011 0.000 1.089 385 A CA -0.425 51.640 52.037 0.046 0.000 0.797 385 A CB -0.343 18.716 19.000 0.099 0.000 1.047 385 A HN 0.441 nan 8.150 nan 0.000 0.494 386 F N 0.427 120.410 119.950 0.054 0.000 2.529 386 F HA 0.138 4.674 4.527 0.015 0.000 0.365 386 F C 1.319 177.173 175.800 0.090 0.000 1.102 386 F CA 0.265 58.316 58.000 0.085 0.000 1.271 386 F CB 0.791 39.861 39.000 0.116 0.000 1.120 386 F HN 0.543 nan 8.300 nan 0.000 0.579 387 L N 4.030 125.391 121.223 0.231 0.000 2.131 387 L HA 0.114 4.463 4.340 0.015 0.000 0.206 387 L C 0.311 177.168 176.870 -0.021 0.000 1.087 387 L CA 1.385 56.264 54.840 0.066 0.000 0.767 387 L CB -0.145 41.876 42.059 -0.064 0.000 0.917 387 L HN 0.353 nan 8.230 nan 0.000 0.441 388 L N 0.215 121.413 121.223 -0.041 0.000 2.375 388 L HA 0.271 4.620 4.340 0.015 0.000 0.271 388 L C 0.215 177.062 176.870 -0.039 0.000 1.107 388 L CA -0.523 54.183 54.840 -0.223 0.000 0.806 388 L CB 0.605 42.285 42.059 -0.633 0.000 1.146 388 L HN 0.083 nan 8.230 nan 0.000 0.447 389 Q N 1.316 121.096 119.800 -0.034 0.000 2.332 389 Q HA 0.203 4.552 4.340 0.015 0.000 0.263 389 Q C -0.110 175.882 176.000 -0.013 0.000 0.979 389 Q CA -0.050 55.761 55.803 0.012 0.000 0.885 389 Q CB 1.074 29.830 28.738 0.030 0.000 1.218 389 Q HN 0.703 nan 8.270 nan 0.000 0.405 390 T N -1.738 112.829 114.554 0.021 0.000 2.950 390 T HA 0.726 5.085 4.350 0.015 0.000 0.288 390 T C -0.058 174.664 174.700 0.036 0.000 1.035 390 T CA -0.915 61.209 62.100 0.040 0.000 1.028 390 T CB 1.386 70.286 68.868 0.054 0.000 1.109 390 T HN 0.428 nan 8.240 nan 0.000 0.514 391 V N -1.653 118.298 119.914 0.061 0.000 3.074 391 V HA 0.706 4.835 4.120 0.015 0.000 0.314 391 V C -0.702 175.390 176.094 -0.003 0.000 1.117 391 V CA -1.220 61.095 62.300 0.025 0.000 1.014 391 V CB 1.602 33.437 31.823 0.019 0.000 1.057 391 V HN 0.954 nan 8.190 nan 0.000 0.438 392 D N 0.793 121.150 120.400 -0.071 0.000 2.382 392 D HA 0.617 5.266 4.640 0.015 0.000 0.245 392 D C 0.237 176.320 176.300 -0.362 0.000 1.120 392 D CA 1.275 55.183 54.000 -0.154 0.000 0.890 392 D CB 1.303 42.031 40.800 -0.120 0.000 1.201 392 D HN 1.154 nan 8.370 nan 0.000 0.433 393 G N 2.097 110.518 108.800 -0.631 0.000 2.725 393 G HA2 0.199 4.168 3.960 0.015 0.000 0.288 393 G HA3 0.199 4.168 3.960 0.015 0.000 0.288 393 G C 0.377 174.862 174.900 -0.692 0.000 1.399 393 G CA -0.614 43.755 45.100 -1.220 0.000 0.859 393 G HN 0.482 nan 8.290 nan 0.000 0.479 394 K N -0.817 119.269 120.400 -0.524 0.000 2.020 394 K HA -0.106 4.223 4.320 0.015 0.000 0.212 394 K C 0.210 176.666 176.600 -0.241 0.000 1.050 394 K CA 0.986 57.107 56.287 -0.276 0.000 0.929 394 K CB -0.221 32.162 32.500 -0.197 0.000 0.714 394 K HN 0.524 nan 8.250 nan 0.000 0.443 395 H N 1.354 120.478 119.070 0.091 0.000 2.846 395 H HA 0.045 4.609 4.556 0.014 0.000 0.278 395 H C 0.677 176.101 175.328 0.159 0.000 1.117 395 H CA -0.277 55.863 56.048 0.154 0.000 1.406 395 H CB 1.563 31.447 29.762 0.203 0.000 1.445 395 H HN 0.291 nan 8.280 nan 0.000 0.469 396 Q N 1.853 121.727 119.800 0.124 0.000 2.291 396 Q HA -0.114 4.235 4.340 0.015 0.000 0.206 396 Q C 1.179 177.240 176.000 0.101 0.000 0.976 396 Q CA 0.943 56.795 55.803 0.081 0.000 0.875 396 Q CB 0.100 28.855 28.738 0.027 0.000 0.927 396 Q HN 0.748 nan 8.270 nan 0.000 0.450 397 D N -0.652 119.825 120.400 0.129 0.000 2.348 397 D HA -0.023 4.626 4.640 0.015 0.000 0.211 397 D C 0.671 177.015 176.300 0.074 0.000 0.998 397 D CA 0.112 54.167 54.000 0.091 0.000 0.873 397 D CB 0.168 41.020 40.800 0.086 0.000 0.925 397 D HN 0.157 nan 8.370 nan 0.000 0.524 398 L N 0.070 121.366 121.223 0.122 0.000 2.334 398 L HA 0.388 4.737 4.340 0.015 0.000 0.270 398 L C 0.348 177.251 176.870 0.056 0.000 1.018 398 L CA -1.117 53.744 54.840 0.035 0.000 0.811 398 L CB 1.635 43.663 42.059 -0.052 0.000 1.271 398 L HN -0.328 nan 8.230 nan 0.000 0.443 399 K N 1.624 121.967 120.400 -0.096 0.000 2.234 399 K HA 0.420 4.749 4.320 0.015 0.000 0.277 399 K C -1.277 175.361 176.600 0.064 0.000 1.038 399 K CA -0.362 55.898 56.287 -0.045 0.000 0.888 399 K CB 1.274 33.569 32.500 -0.343 0.000 1.091 399 K HN 0.260 nan 8.250 nan 0.000 0.467 400 Y N 2.264 122.621 120.300 0.095 0.000 2.387 400 Y HA 0.471 5.030 4.550 0.014 0.000 0.336 400 Y C 0.742 176.680 175.900 0.064 0.000 1.067 400 Y CA -1.052 57.107 58.100 0.099 0.000 1.114 400 Y CB 1.251 39.736 38.460 0.042 0.000 1.208 400 Y HN 0.439 nan 8.280 nan 0.000 0.458 401 I N -0.741 119.923 120.570 0.157 0.000 2.846 401 I HA 0.819 4.998 4.170 0.015 0.000 0.307 401 I C -0.225 175.920 176.117 0.047 0.000 1.053 401 I CA -1.030 60.275 61.300 0.010 0.000 1.050 401 I CB 2.238 40.120 38.000 -0.196 0.000 1.239 401 I HN 0.518 nan 8.210 nan 0.000 0.439 402 S N 2.197 117.908 115.700 0.017 0.000 2.669 402 S HA 0.534 5.013 4.470 0.015 0.000 0.270 402 S C -2.029 172.607 174.600 0.061 0.000 1.225 402 S CA -1.114 57.112 58.200 0.042 0.000 0.991 402 S CB 1.201 64.416 63.200 0.025 0.000 0.987 402 S HN 0.582 nan 8.310 nan 0.000 0.552 403 P HA -0.071 nan 4.420 nan 0.000 0.218 403 P C 1.380 178.737 177.300 0.094 0.000 1.149 403 P CA 1.123 64.362 63.100 0.231 0.000 0.817 403 P CB 0.058 31.860 31.700 0.170 0.000 0.785 404 E N -0.956 119.268 120.200 0.040 0.000 2.077 404 E HA -0.149 4.210 4.350 0.015 0.000 0.193 404 E C 1.416 177.981 176.600 -0.059 0.000 0.989 404 E CA 1.514 57.902 56.400 -0.021 0.000 0.800 404 E CB -0.307 29.398 29.700 0.008 0.000 0.746 404 E HN 0.129 nan 8.360 nan 0.000 0.452 405 T N 0.738 115.272 114.554 -0.032 0.000 2.821 405 T HA -0.153 4.206 4.350 0.015 0.000 0.267 405 T C 1.658 176.298 174.700 -0.099 0.000 1.046 405 T CA 1.317 63.391 62.100 -0.042 0.000 1.139 405 T CB -0.179 68.635 68.868 -0.091 0.000 0.871 405 T HN 0.162 nan 8.240 nan 0.000 0.454 406 M N 1.182 120.720 119.600 -0.103 0.000 2.159 406 M HA -0.019 4.470 4.480 0.015 0.000 0.263 406 M C 2.006 178.211 176.300 -0.158 0.000 1.063 406 M CA 1.322 56.533 55.300 -0.147 0.000 1.110 406 M CB -0.509 32.037 32.600 -0.090 0.000 1.374 406 M HN 0.040 nan 8.290 nan 0.000 0.411 407 V N 0.226 120.012 119.914 -0.214 0.000 2.548 407 V HA -0.161 3.968 4.120 0.015 0.000 0.249 407 V C 2.530 178.478 176.094 -0.245 0.000 1.055 407 V CA 1.532 63.554 62.300 -0.463 0.000 1.065 407 V CB -1.521 29.737 31.823 -0.942 0.000 0.681 407 V HN 0.620 nan 8.190 nan 0.000 0.462 408 A N -0.229 122.514 122.820 -0.128 0.000 1.933 408 A HA -0.156 4.173 4.320 0.015 0.000 0.218 408 A C 2.220 179.841 177.584 0.062 0.000 1.175 408 A CA 1.706 53.723 52.037 -0.033 0.000 0.628 408 A CB -0.447 18.598 19.000 0.076 0.000 0.814 408 A HN 0.493 nan 8.150 nan 0.000 0.444 409 L N -0.913 120.326 121.223 0.026 0.000 2.027 409 L HA -0.136 4.213 4.340 0.015 0.000 0.206 409 L C 2.523 179.448 176.870 0.091 0.000 1.074 409 L CA 1.089 55.862 54.840 -0.111 0.000 0.745 409 L CB -0.446 41.126 42.059 -0.811 0.000 0.898 409 L HN 0.355 nan 8.230 nan 0.000 0.433 410 L N -0.518 120.784 121.223 0.132 0.000 2.191 410 L HA -0.172 4.177 4.340 0.015 0.000 0.212 410 L C 2.406 179.478 176.870 0.337 0.000 1.103 410 L CA 1.648 56.720 54.840 0.387 0.000 0.769 410 L CB -0.684 41.590 42.059 0.359 0.000 0.908 410 L HN 0.452 nan 8.230 nan 0.000 0.438 411 T N -3.935 110.747 114.554 0.212 0.000 3.129 411 T HA 0.238 4.597 4.350 0.015 0.000 0.251 411 T C 1.367 176.141 174.700 0.124 0.000 1.117 411 T CA 0.343 62.552 62.100 0.183 0.000 1.034 411 T CB 0.365 69.307 68.868 0.124 0.000 0.968 411 T HN 0.437 nan 8.240 nan 0.000 0.526 412 G N 1.913 110.806 108.800 0.154 0.000 2.147 412 G HA2 -0.291 3.678 3.960 0.015 0.000 0.244 412 G HA3 -0.291 3.678 3.960 0.015 0.000 0.244 412 G C 0.737 175.652 174.900 0.025 0.000 1.005 412 G CA 0.370 45.547 45.100 0.128 0.000 0.713 412 G HN 0.541 nan 8.290 nan 0.000 0.515 413 K N -1.064 119.280 120.400 -0.092 0.000 2.283 413 K HA 0.081 4.410 4.320 0.015 0.000 0.202 413 K C 0.988 177.278 176.600 -0.516 0.000 1.048 413 K CA 1.106 57.178 56.287 -0.358 0.000 0.948 413 K CB -0.082 32.075 32.500 -0.572 0.000 0.742 413 K HN 0.496 nan 8.250 nan 0.000 0.458 414 F N -0.188 119.777 119.950 0.025 0.000 2.735 414 F HA 0.080 4.616 4.527 0.015 0.000 0.304 414 F C 1.746 177.586 175.800 0.067 0.000 1.119 414 F CA -0.355 57.664 58.000 0.033 0.000 1.280 414 F CB 0.233 39.238 39.000 0.009 0.000 0.994 414 F HN -0.085 nan 8.300 nan 0.000 0.520 415 S N 0.126 115.934 115.700 0.180 0.000 2.419 415 S HA -0.262 4.217 4.470 0.015 0.000 0.233 415 S C 1.581 176.254 174.600 0.121 0.000 1.016 415 S CA 1.649 59.943 58.200 0.156 0.000 0.974 415 S CB -1.055 62.212 63.200 0.112 0.000 0.786 415 S HN 0.702 nan 8.310 nan 0.000 0.492 416 N N 0.347 119.109 118.700 0.102 0.000 2.463 416 N HA 0.084 4.833 4.740 0.015 0.000 0.181 416 N C 1.380 176.947 175.510 0.094 0.000 1.078 416 N CA 0.532 53.631 53.050 0.081 0.000 0.902 416 N CB -0.016 38.505 38.487 0.057 0.000 0.970 416 N HN 0.356 nan 8.380 nan 0.000 0.451 417 I N 0.131 120.781 120.570 0.133 0.000 3.971 417 I HA 0.168 4.346 4.170 0.015 0.000 0.303 417 I C 0.177 176.370 176.117 0.127 0.000 1.233 417 I CA 0.265 61.641 61.300 0.127 0.000 1.346 417 I CB 0.000 38.095 38.000 0.158 0.000 1.273 417 I HN -0.047 nan 8.210 nan 0.000 0.448 418 V N 2.529 122.546 119.914 0.171 0.000 2.364 418 V HA 0.139 4.268 4.120 0.015 0.000 0.272 418 V C 0.930 177.128 176.094 0.173 0.000 1.036 418 V CA -0.137 62.271 62.300 0.180 0.000 0.880 418 V CB 1.702 33.669 31.823 0.239 0.000 0.991 418 V HN 0.152 nan 8.190 nan 0.000 0.460 419 D N 3.607 124.085 120.400 0.129 0.000 2.110 419 D HA 0.053 4.702 4.640 0.015 0.000 0.202 419 D C 0.550 176.902 176.300 0.085 0.000 0.975 419 D CA 1.337 55.392 54.000 0.092 0.000 0.839 419 D CB 0.409 41.247 40.800 0.062 0.000 0.996 419 D HN 0.547 nan 8.370 nan 0.000 0.464 420 K N -1.218 119.245 120.400 0.106 0.000 2.523 420 K HA 0.404 4.733 4.320 0.015 0.000 0.257 420 K C -1.440 175.255 176.600 0.157 0.000 0.932 420 K CA -0.805 55.512 56.287 0.049 0.000 0.812 420 K CB 2.411 34.925 32.500 0.023 0.000 1.326 420 K HN 0.050 nan 8.250 nan 0.000 0.433 421 F N -1.018 118.974 119.950 0.070 0.000 2.588 421 F HA 0.792 5.327 4.527 0.015 0.000 0.310 421 F C -1.217 174.603 175.800 0.034 0.000 1.082 421 F CA -1.272 56.760 58.000 0.054 0.000 0.929 421 F CB 1.198 40.223 39.000 0.043 0.000 1.254 421 F HN 0.083 nan 8.300 nan 0.000 0.455 422 V N 4.124 124.143 119.914 0.174 0.000 2.487 422 V HA 0.418 4.547 4.120 0.015 0.000 0.298 422 V C -0.131 175.980 176.094 0.029 0.000 1.028 422 V CA -0.767 61.559 62.300 0.043 0.000 0.860 422 V CB 1.687 33.504 31.823 -0.010 0.000 0.991 422 V HN 0.740 nan 8.190 nan 0.000 0.427 423 I N 4.938 125.540 120.570 0.053 0.000 2.301 423 I HA 0.305 4.484 4.170 0.015 0.000 0.292 423 I C -0.305 175.750 176.117 -0.104 0.000 1.046 423 I CA -0.475 60.842 61.300 0.028 0.000 1.282 423 I CB 1.436 39.514 38.000 0.130 0.000 1.409 423 I HN 0.295 nan 8.210 nan 0.000 0.484 424 V N 5.482 125.242 119.914 -0.257 0.000 2.318 424 V HA 0.129 4.257 4.120 0.015 0.000 0.271 424 V C 0.111 176.039 176.094 -0.277 0.000 1.030 424 V CA -0.487 61.618 62.300 -0.325 0.000 0.844 424 V CB 1.097 32.593 31.823 -0.546 0.000 1.015 424 V HN 0.615 nan 8.190 nan 0.000 0.460 425 D N 3.834 124.049 120.400 -0.307 0.000 2.352 425 D HA 0.133 4.782 4.640 0.015 0.000 0.245 425 D C 0.664 176.770 176.300 -0.323 0.000 1.224 425 D CA -0.228 53.485 54.000 -0.478 0.000 0.879 425 D CB 1.299 41.999 40.800 -0.168 0.000 1.057 425 D HN 0.592 nan 8.370 nan 0.000 0.491 426 C N 4.549 123.686 119.300 -0.271 0.000 2.613 426 C HA 0.187 4.656 4.460 0.015 0.000 0.273 426 C C 1.291 176.227 174.990 -0.090 0.000 1.304 426 C CA -0.441 58.514 59.018 -0.105 0.000 1.702 426 C CB -1.315 26.419 27.740 -0.010 0.000 1.792 426 C HN 0.424 nan 8.230 nan 0.000 0.588 427 R N 0.018 120.420 120.500 -0.164 0.000 2.649 427 R HA 0.286 4.635 4.340 0.015 0.000 0.270 427 R C -0.452 175.760 176.300 -0.147 0.000 1.105 427 R CA -0.351 55.631 56.100 -0.197 0.000 1.193 427 R CB 0.289 30.469 30.300 -0.199 0.000 1.120 427 R HN 0.217 nan 8.270 nan 0.000 0.561 428 Y N 0.779 120.835 120.300 -0.407 0.000 2.379 428 Y HA 0.074 4.632 4.550 0.013 0.000 0.337 428 Y C -1.301 174.181 175.900 -0.696 0.000 1.238 428 Y CA -2.552 55.154 58.100 -0.657 0.000 1.405 428 Y CB -0.219 37.916 38.460 -0.543 0.000 1.310 428 Y HN 0.453 nan 8.280 nan 0.000 0.569 429 P HA -0.249 nan 4.420 nan 0.000 0.216 429 P C 1.328 178.541 177.300 -0.145 0.000 1.154 429 P CA 2.326 65.232 63.100 -0.324 0.000 0.865 429 P CB -0.213 31.296 31.700 -0.318 0.000 0.789 430 Y N -0.231 119.989 120.300 -0.132 0.000 2.274 430 Y HA -0.105 4.453 4.550 0.014 0.000 0.290 430 Y C 1.867 177.596 175.900 -0.286 0.000 1.145 430 Y CA 1.008 58.995 58.100 -0.188 0.000 1.203 430 Y CB -1.657 36.695 38.460 -0.179 0.000 0.984 430 Y HN 0.028 nan 8.280 nan 0.000 0.533 431 E N -0.217 119.536 120.200 -0.746 0.000 2.047 431 E HA -0.207 4.152 4.350 0.015 0.000 0.191 431 E C 1.896 178.334 176.600 -0.271 0.000 0.987 431 E CA 1.390 57.482 56.400 -0.512 0.000 0.799 431 E CB -0.500 28.884 29.700 -0.527 0.000 0.752 431 E HN 0.630 nan 8.360 nan 0.000 0.449 432 Y N 2.087 122.181 120.300 -0.342 0.000 2.145 432 Y HA -0.219 4.340 4.550 0.015 0.000 0.286 432 Y C 1.869 177.717 175.900 -0.087 0.000 1.145 432 Y CA 1.803 59.758 58.100 -0.242 0.000 1.148 432 Y CB 0.053 38.337 38.460 -0.292 0.000 0.981 432 Y HN -0.029 nan 8.280 nan 0.000 0.507 433 E N -0.705 119.498 120.200 0.006 0.000 2.204 433 E HA -0.131 4.228 4.350 0.015 0.000 0.195 433 E C 2.085 178.622 176.600 -0.106 0.000 0.990 433 E CA 0.848 57.238 56.400 -0.017 0.000 0.821 433 E CB -0.375 29.347 29.700 0.037 0.000 0.750 433 E HN 0.613 nan 8.360 nan 0.000 0.477 434 G N 0.120 108.813 108.800 -0.178 0.000 2.920 434 G HA2 0.273 4.242 3.960 0.015 0.000 0.208 434 G HA3 0.273 4.242 3.960 0.015 0.000 0.208 434 G C 0.374 175.145 174.900 -0.214 0.000 1.159 434 G CA 0.303 45.283 45.100 -0.200 0.000 0.784 434 G HN 0.330 nan 8.290 nan 0.000 0.535 435 G N 0.543 109.169 108.800 -0.291 0.000 2.404 435 G HA2 0.382 4.351 3.960 0.015 0.000 0.230 435 G HA3 0.382 4.351 3.960 0.015 0.000 0.230 435 G C -0.919 173.567 174.900 -0.689 0.000 1.516 435 G CA -0.481 44.398 45.100 -0.368 0.000 1.026 435 G HN 0.746 nan 8.290 nan 0.000 0.660 436 H N 1.028 119.783 119.070 -0.524 0.000 2.949 436 H HA 0.677 5.242 4.556 0.015 0.000 0.356 436 H C -0.433 174.905 175.328 0.016 0.000 1.212 436 H CA -1.197 54.546 56.048 -0.509 0.000 1.136 436 H CB 1.670 30.998 29.762 -0.722 0.000 1.869 436 H HN 0.436 nan 8.280 nan 0.000 0.556 437 I N 1.802 122.551 120.570 0.298 0.000 2.588 437 I HA 0.020 4.199 4.170 0.015 0.000 0.283 437 I C 0.652 176.929 176.117 0.267 0.000 1.119 437 I CA -0.155 61.304 61.300 0.264 0.000 1.419 437 I CB 0.470 38.463 38.000 -0.011 0.000 1.394 437 I HN 0.272 nan 8.210 nan 0.000 0.562 438 K N 4.210 124.754 120.400 0.239 0.000 2.511 438 K HA -0.009 4.320 4.320 0.015 0.000 0.280 438 K C 1.008 177.734 176.600 0.210 0.000 1.008 438 K CA 1.201 57.607 56.287 0.199 0.000 1.050 438 K CB 0.190 32.788 32.500 0.164 0.000 0.889 438 K HN 1.007 nan 8.250 nan 0.000 0.484 439 T N -2.016 112.651 114.554 0.189 0.000 5.979 439 T HA -0.241 4.118 4.350 0.015 0.000 0.273 439 T C 0.276 175.045 174.700 0.116 0.000 2.195 439 T CA 0.539 62.715 62.100 0.126 0.000 3.693 439 T CB -1.681 67.226 68.868 0.065 0.000 0.944 439 T HN 0.761 nan 8.240 nan 0.000 1.117 440 A N 0.624 123.552 122.820 0.181 0.000 2.498 440 A HA 0.637 4.966 4.320 0.015 0.000 0.239 440 A C 0.600 178.221 177.584 0.063 0.000 1.068 440 A CA 0.317 52.439 52.037 0.142 0.000 0.766 440 A CB 0.936 20.086 19.000 0.250 0.000 1.003 440 A HN 1.510 nan 8.150 nan 0.000 0.497 441 V N 3.543 123.379 119.914 -0.131 0.000 2.435 441 V HA 0.286 4.415 4.120 0.015 0.000 0.290 441 V C 0.236 176.015 176.094 -0.526 0.000 1.030 441 V CA -0.834 61.236 62.300 -0.384 0.000 0.881 441 V CB 1.362 32.799 31.823 -0.643 0.000 0.983 441 V HN 0.970 nan 8.190 nan 0.000 0.445 442 N N 6.147 124.337 118.700 -0.851 0.000 2.415 442 N HA 0.363 5.112 4.740 0.015 0.000 0.246 442 N C -0.862 174.318 175.510 -0.550 0.000 1.078 442 N CA -0.352 52.154 53.050 -0.907 0.000 0.942 442 N CB 0.459 38.028 38.487 -1.531 0.000 1.140 442 N HN 0.662 nan 8.380 nan 0.000 0.501 443 L N 6.418 127.421 121.223 -0.367 0.000 2.594 443 L HA 0.339 4.688 4.340 0.015 0.000 0.245 443 L C -1.616 175.209 176.870 -0.075 0.000 1.460 443 L CA -1.207 53.508 54.840 -0.207 0.000 0.865 443 L CB 1.526 43.470 42.059 -0.192 0.000 1.131 443 L HN 0.450 nan 8.230 nan 0.000 0.506 444 P HA -0.057 nan 4.420 nan 0.000 0.225 444 P C 0.432 177.821 177.300 0.147 0.000 1.156 444 P CA 0.754 63.917 63.100 0.105 0.000 0.787 444 P CB 0.666 32.483 31.700 0.196 0.000 0.802 445 L N 0.382 121.672 121.223 0.112 0.000 2.307 445 L HA 0.234 4.583 4.340 0.015 0.000 0.282 445 L C 1.854 178.696 176.870 -0.047 0.000 1.051 445 L CA -0.589 54.265 54.840 0.024 0.000 0.804 445 L CB 0.987 43.053 42.059 0.012 0.000 1.197 445 L HN -0.190 nan 8.230 nan 0.000 0.431 446 E N 2.432 122.518 120.200 -0.190 0.000 2.097 446 E HA -0.264 4.095 4.350 0.015 0.000 0.196 446 E C 1.955 178.501 176.600 -0.091 0.000 1.000 446 E CA 1.716 57.876 56.400 -0.401 0.000 0.804 446 E CB 0.007 29.096 29.700 -1.019 0.000 0.740 446 E HN 0.590 nan 8.360 nan 0.000 0.454 447 R N 0.866 121.333 120.500 -0.054 0.000 2.120 447 R HA -0.130 4.219 4.340 0.015 0.000 0.234 447 R C 1.207 177.562 176.300 0.091 0.000 1.123 447 R CA 1.627 57.760 56.100 0.056 0.000 0.975 447 R CB -0.203 30.105 30.300 0.013 0.000 0.866 447 R HN 0.078 nan 8.270 nan 0.000 0.446 448 D N 1.369 121.809 120.400 0.066 0.000 2.162 448 D HA 0.025 4.674 4.640 0.015 0.000 0.203 448 D C 1.996 178.373 176.300 0.129 0.000 0.967 448 D CA 1.443 55.492 54.000 0.081 0.000 0.840 448 D CB -0.100 40.723 40.800 0.040 0.000 0.972 448 D HN 0.379 nan 8.370 nan 0.000 0.482 449 A N 1.031 123.933 122.820 0.136 0.000 1.898 449 A HA -0.192 4.137 4.320 0.015 0.000 0.216 449 A C 2.106 179.847 177.584 0.261 0.000 1.181 449 A CA 1.530 53.684 52.037 0.193 0.000 0.620 449 A CB -0.487 18.651 19.000 0.229 0.000 0.819 449 A HN 0.210 nan 8.150 nan 0.000 0.442 450 E N -0.516 119.867 120.200 0.304 0.000 2.072 450 E HA -0.151 4.208 4.350 0.015 0.000 0.191 450 E C 2.226 178.925 176.600 0.165 0.000 0.985 450 E CA 1.175 57.730 56.400 0.257 0.000 0.801 450 E CB -0.134 29.757 29.700 0.318 0.000 0.750 450 E HN 0.556 nan 8.360 nan 0.000 0.452 451 S N -0.479 115.314 115.700 0.156 0.000 2.356 451 S HA -0.171 4.308 4.470 0.015 0.000 0.223 451 S C 1.722 176.385 174.600 0.105 0.000 1.032 451 S CA 1.162 59.427 58.200 0.108 0.000 1.005 451 S CB -0.464 62.795 63.200 0.100 0.000 0.867 451 S HN 0.445 nan 8.310 nan 0.000 0.449 452 F N 1.507 121.465 119.950 0.014 0.000 2.134 452 F HA 0.045 4.581 4.527 0.015 0.000 0.299 452 F C 1.792 177.590 175.800 -0.003 0.000 1.097 452 F CA 1.558 59.553 58.000 -0.008 0.000 1.264 452 F CB -0.106 38.877 39.000 -0.029 0.000 1.001 452 F HN 0.201 nan 8.300 nan 0.000 0.479 453 L N -0.834 120.485 121.223 0.161 0.000 2.202 453 L HA -0.012 4.337 4.340 0.015 0.000 0.205 453 L C 1.693 178.654 176.870 0.151 0.000 1.083 453 L CA 0.642 55.541 54.840 0.099 0.000 0.790 453 L CB -0.223 41.850 42.059 0.022 0.000 0.942 453 L HN 0.127 nan 8.230 nan 0.000 0.452 454 L N -1.059 120.217 121.223 0.088 0.000 2.731 454 L HA 0.105 4.454 4.340 0.015 0.000 0.240 454 L C 2.168 178.986 176.870 -0.087 0.000 1.120 454 L CA 0.070 54.915 54.840 0.009 0.000 0.913 454 L CB 0.141 42.243 42.059 0.071 0.000 1.213 454 L HN 0.092 nan 8.230 nan 0.000 0.515 455 K N 0.122 120.481 120.400 -0.068 0.000 2.031 455 K HA -0.026 4.303 4.320 0.015 0.000 0.205 455 K C 0.790 177.311 176.600 -0.131 0.000 1.049 455 K CA 0.939 57.180 56.287 -0.077 0.000 0.939 455 K CB 0.262 32.733 32.500 -0.048 0.000 0.717 455 K HN 0.073 nan 8.250 nan 0.000 0.438 456 S N 1.460 117.060 115.700 -0.167 0.000 2.389 456 S HA 0.367 4.846 4.470 0.015 0.000 0.201 456 S C -2.764 171.695 174.600 -0.234 0.000 1.422 456 S CA -1.627 56.458 58.200 -0.193 0.000 1.216 456 S CB 1.044 64.151 63.200 -0.155 0.000 1.130 456 S HN 0.019 nan 8.310 nan 0.000 0.465 457 P HA 0.160 nan 4.420 nan 0.000 0.266 457 P C -0.638 176.544 177.300 -0.198 0.000 1.195 457 P CA -0.094 62.799 63.100 -0.344 0.000 0.768 457 P CB 0.290 31.458 31.700 -0.886 0.000 0.838 458 I N 2.044 122.588 120.570 -0.043 0.000 2.389 458 I HA 0.211 4.390 4.170 0.015 0.000 0.295 458 I C 0.859 176.961 176.117 -0.025 0.000 1.117 458 I CA 0.021 61.321 61.300 0.001 0.000 1.317 458 I CB -0.128 37.943 38.000 0.118 0.000 1.431 458 I HN 0.323 nan 8.210 nan 0.000 0.521 459 A N 9.289 132.080 122.820 -0.048 0.000 2.293 459 A HA 0.782 5.111 4.320 0.015 0.000 0.302 459 A C -2.027 175.552 177.584 -0.009 0.000 1.119 459 A CA -1.178 50.839 52.037 -0.034 0.000 0.823 459 A CB 0.166 19.146 19.000 -0.034 0.000 1.097 459 A HN 0.504 nan 8.150 nan 0.000 0.491 466 R N 0.561 121.091 120.500 0.050 0.000 2.598 466 R HA 0.630 4.979 4.340 0.015 0.000 0.279 466 R C -0.755 175.597 176.300 0.087 0.000 0.984 466 R CA -0.969 55.161 56.100 0.050 0.000 0.999 466 R CB 1.506 31.835 30.300 0.048 0.000 1.114 466 R HN 0.160 nan 8.270 nan 0.000 0.493 467 V N 3.901 123.871 119.914 0.092 0.000 2.495 467 V HA 0.486 4.615 4.120 0.015 0.000 0.298 467 V C -0.180 176.031 176.094 0.196 0.000 1.031 467 V CA -0.583 61.811 62.300 0.157 0.000 0.871 467 V CB 1.645 33.563 31.823 0.159 0.000 0.988 467 V HN 0.585 nan 8.190 nan 0.000 0.432 468 I N 5.208 125.923 120.570 0.242 0.000 2.608 468 I HA 0.512 4.691 4.170 0.015 0.000 0.295 468 I C -0.910 175.339 176.117 0.221 0.000 1.049 468 I CA -0.601 60.844 61.300 0.243 0.000 1.063 468 I CB 2.279 40.421 38.000 0.237 0.000 1.248 468 I HN 0.318 nan 8.210 nan 0.000 0.424 469 L N 6.005 127.321 121.223 0.155 0.000 2.329 469 L HA 0.593 4.942 4.340 0.015 0.000 0.279 469 L C -0.891 175.980 176.870 0.001 0.000 1.014 469 L CA -0.893 53.920 54.840 -0.044 0.000 0.814 469 L CB 2.013 43.931 42.059 -0.236 0.000 1.257 469 L HN 0.335 nan 8.230 nan 0.000 0.424 470 I N 2.694 123.185 120.570 -0.132 0.000 2.418 470 I HA 0.397 4.576 4.170 0.015 0.000 0.287 470 I C -0.563 175.449 176.117 -0.177 0.000 1.008 470 I CA -0.296 60.998 61.300 -0.011 0.000 1.104 470 I CB 1.421 39.433 38.000 0.019 0.000 1.264 470 I HN 0.326 nan 8.210 nan 0.000 0.438 471 F N 5.231 125.211 119.950 0.050 0.000 2.458 471 F HA 0.593 5.130 4.527 0.016 0.000 0.330 471 F C 0.597 176.441 175.800 0.074 0.000 1.082 471 F CA -0.217 57.790 58.000 0.011 0.000 0.995 471 F CB 1.333 40.311 39.000 -0.037 0.000 1.170 471 F HN 0.662 nan 8.300 nan 0.000 0.478 475 F N 0.604 120.656 119.950 0.170 0.000 2.007 475 F HA 0.310 4.845 4.527 0.013 0.000 0.213 475 F C -0.212 175.683 175.800 0.159 0.000 1.282 475 F CA 0.411 58.499 58.000 0.146 0.000 1.244 475 F CB 1.328 40.404 39.000 0.127 0.000 1.965 475 F HN -0.024 nan 8.300 nan 0.000 0.121 476 S N 0.592 116.184 115.700 -0.179 0.000 2.668 476 S HA 0.370 4.849 4.470 0.015 0.000 0.244 476 S C -0.331 174.300 174.600 0.052 0.000 1.140 476 S CA -0.421 57.667 58.200 -0.186 0.000 1.134 476 S CB 0.421 63.313 63.200 -0.513 0.000 0.954 476 S HN 0.309 nan 8.310 nan 0.000 0.490 477 S N 0.913 116.692 115.700 0.133 0.000 2.552 477 S HA 0.362 4.841 4.470 0.015 0.000 0.271 477 S C 0.958 175.648 174.600 0.149 0.000 1.168 477 S CA -0.368 57.919 58.200 0.145 0.000 1.026 477 S CB 0.602 63.883 63.200 0.136 0.000 1.120 477 S HN 0.461 nan 8.310 nan 0.000 0.514 478 E N 0.387 120.661 120.200 0.122 0.000 2.452 478 E HA 0.140 4.499 4.350 0.015 0.000 0.197 478 E C 1.963 178.582 176.600 0.031 0.000 1.022 478 E CA 0.106 56.562 56.400 0.094 0.000 0.890 478 E CB -0.091 29.672 29.700 0.105 0.000 0.918 478 E HN 0.447 nan 8.360 nan 0.000 0.496 479 R N 0.485 121.007 120.500 0.037 0.000 2.081 479 R HA -0.082 4.267 4.340 0.015 0.000 0.235 479 R C 2.377 178.674 176.300 -0.005 0.000 1.131 479 R CA 1.486 57.598 56.100 0.019 0.000 0.960 479 R CB -0.489 29.819 30.300 0.013 0.000 0.856 479 R HN 0.158 nan 8.270 nan 0.000 0.436 480 G N 1.541 110.346 108.800 0.007 0.000 2.414 480 G HA2 -0.152 3.817 3.960 0.015 0.000 0.215 480 G HA3 -0.152 3.817 3.960 0.015 0.000 0.215 480 G C -0.948 173.868 174.900 -0.140 0.000 1.188 480 G CA 0.370 45.474 45.100 0.007 0.000 0.783 480 G HN 0.232 nan 8.290 nan 0.000 0.537 481 P HA -0.079 nan 4.420 nan 0.000 0.215 481 P C 1.903 179.026 177.300 -0.295 0.000 1.153 481 P CA 1.189 64.100 63.100 -0.316 0.000 0.853 481 P CB -0.029 31.373 31.700 -0.497 0.000 0.788 482 R N -1.079 119.305 120.500 -0.194 0.000 2.081 482 R HA -0.124 4.225 4.340 0.015 0.000 0.235 482 R C 2.127 178.357 176.300 -0.117 0.000 1.131 482 R CA 1.591 57.618 56.100 -0.122 0.000 0.960 482 R CB -0.656 29.609 30.300 -0.059 0.000 0.856 482 R HN 0.043 nan 8.270 nan 0.000 0.436 483 M N -0.045 119.452 119.600 -0.172 0.000 2.175 483 M HA -0.128 4.361 4.480 0.015 0.000 0.264 483 M C 2.249 178.254 176.300 -0.492 0.000 1.063 483 M CA 1.390 56.587 55.300 -0.172 0.000 1.119 483 M CB -0.573 31.982 32.600 -0.075 0.000 1.377 483 M HN 0.311 nan 8.290 nan 0.000 0.415 484 C N 0.342 119.096 119.300 -0.910 0.000 2.432 484 C HA -0.136 4.333 4.460 0.015 0.000 0.277 484 C C 2.762 177.491 174.990 -0.436 0.000 1.249 484 C CA 1.222 59.575 59.018 -1.109 0.000 1.725 484 C CB -0.908 26.341 27.740 -0.818 0.000 2.028 484 C HN 0.568 nan 8.230 nan 0.000 0.477 485 R N -0.949 119.395 120.500 -0.260 0.000 2.092 485 R HA -0.080 4.269 4.340 0.015 0.000 0.231 485 R C 2.106 178.383 176.300 -0.038 0.000 1.119 485 R CA 1.746 57.778 56.100 -0.114 0.000 0.970 485 R CB -0.679 29.574 30.300 -0.077 0.000 0.864 485 R HN 0.668 nan 8.270 nan 0.000 0.440 486 F N 1.726 121.590 119.950 -0.143 0.000 2.102 486 F HA -0.185 4.351 4.527 0.016 0.000 0.298 486 F C 1.996 177.772 175.800 -0.039 0.000 1.105 486 F CA 1.275 59.229 58.000 -0.076 0.000 1.239 486 F CB -0.121 38.838 39.000 -0.068 0.000 0.991 486 F HN -0.160 nan 8.300 nan 0.000 0.474 487 I N 0.622 121.107 120.570 -0.142 0.000 2.286 487 I HA -0.252 3.927 4.170 0.015 0.000 0.248 487 I C 2.486 178.536 176.117 -0.112 0.000 1.115 487 I CA 1.303 62.520 61.300 -0.139 0.000 1.392 487 I CB -1.359 36.709 38.000 0.112 0.000 1.065 487 I HN 0.185 nan 8.210 nan 0.000 0.418 488 R N 1.471 121.921 120.500 -0.084 0.000 2.081 488 R HA -0.190 4.159 4.340 0.015 0.000 0.235 488 R C 2.196 178.453 176.300 -0.072 0.000 1.131 488 R CA 1.790 57.865 56.100 -0.041 0.000 0.960 488 R CB -0.675 29.607 30.300 -0.030 0.000 0.856 488 R HN 0.476 nan 8.270 nan 0.000 0.436 489 E N -0.268 119.858 120.200 -0.123 0.000 2.085 489 E HA -0.221 4.138 4.350 0.015 0.000 0.194 489 E C 1.537 178.041 176.600 -0.160 0.000 0.994 489 E CA 1.033 57.361 56.400 -0.120 0.000 0.801 489 E CB 0.046 29.677 29.700 -0.115 0.000 0.743 489 E HN 0.157 nan 8.360 nan 0.000 0.453 490 R N 0.747 121.069 120.500 -0.296 0.000 2.090 490 R HA -0.067 4.282 4.340 0.015 0.000 0.228 490 R C 1.977 178.229 176.300 -0.081 0.000 1.110 490 R CA 1.131 57.082 56.100 -0.248 0.000 0.973 490 R CB -0.802 29.236 30.300 -0.436 0.000 0.869 490 R HN 0.309 nan 8.270 nan 0.000 0.440 491 D N 0.703 121.083 120.400 -0.033 0.000 2.117 491 D HA -0.111 4.538 4.640 0.015 0.000 0.198 491 D C 1.824 178.122 176.300 -0.003 0.000 0.982 491 D CA 0.916 54.951 54.000 0.058 0.000 0.828 491 D CB 0.215 41.077 40.800 0.103 0.000 0.967 491 D HN -0.047 nan 8.370 nan 0.000 0.464 492 R N 0.325 120.813 120.500 -0.020 0.000 2.096 492 R HA 0.008 4.357 4.340 0.015 0.000 0.235 492 R C 2.207 178.507 176.300 0.001 0.000 1.127 492 R CA 1.031 57.128 56.100 -0.005 0.000 0.968 492 R CB -0.832 29.484 30.300 0.026 0.000 0.861 492 R HN 0.181 nan 8.270 nan 0.000 0.440 493 A N 0.927 123.741 122.820 -0.010 0.000 1.972 493 A HA -0.104 4.225 4.320 0.015 0.000 0.219 493 A C 2.061 179.649 177.584 0.006 0.000 1.169 493 A CA 1.656 53.690 52.037 -0.006 0.000 0.635 493 A CB -0.320 18.667 19.000 -0.022 0.000 0.810 493 A HN 0.226 nan 8.150 nan 0.000 0.446 494 V N -3.314 116.613 119.914 0.020 0.000 3.596 494 V HA 0.277 4.406 4.120 0.015 0.000 0.289 494 V C 0.065 176.171 176.094 0.019 0.000 1.336 494 V CA -0.314 62.017 62.300 0.051 0.000 1.137 494 V CB -0.895 31.002 31.823 0.122 0.000 0.966 494 V HN 0.387 nan 8.190 nan 0.000 0.428 495 N N 0.490 119.166 118.700 -0.041 0.000 2.469 495 N HA 0.411 5.160 4.740 0.015 0.000 0.286 495 N C -1.496 173.978 175.510 -0.060 0.000 1.275 495 N CA -0.563 52.418 53.050 -0.115 0.000 0.790 495 N CB 2.120 40.470 38.487 -0.230 0.000 1.446 495 N HN 0.222 nan 8.380 nan 0.000 0.501 496 D N 1.111 121.467 120.400 -0.074 0.000 2.280 496 D HA 0.086 4.735 4.640 0.015 0.000 0.243 496 D C -0.269 176.022 176.300 -0.014 0.000 1.129 496 D CA -0.007 53.982 54.000 -0.019 0.000 0.848 496 D CB 0.778 41.561 40.800 -0.029 0.000 1.107 496 D HN 0.358 nan 8.370 nan 0.000 0.471 497 Y N 4.515 124.777 120.300 -0.063 0.000 2.810 497 Y HA -0.002 4.557 4.550 0.015 0.000 0.332 497 Y C -1.037 174.838 175.900 -0.042 0.000 1.243 497 Y CA -0.523 57.547 58.100 -0.051 0.000 1.537 497 Y CB 0.788 39.240 38.460 -0.014 0.000 1.265 497 Y HN 0.298 nan 8.280 nan 0.000 0.572 498 P HA 0.154 nan 4.420 nan 0.000 0.269 498 P C -0.640 176.314 177.300 -0.576 0.000 1.478 498 P CA -0.077 62.429 63.100 -0.989 0.000 1.045 498 P CB 0.334 31.333 31.700 -1.168 0.000 1.512 499 S N 0.752 116.224 115.700 -0.380 0.000 2.560 499 S HA 0.267 4.746 4.470 0.015 0.000 0.284 499 S C 0.271 174.644 174.600 -0.379 0.000 1.327 499 S CA 0.324 58.314 58.200 -0.350 0.000 1.055 499 S CB 0.189 63.210 63.200 -0.298 0.000 0.868 499 S HN 0.150 nan 8.310 nan 0.000 0.506 500 L N 1.654 122.637 121.223 -0.399 0.000 2.424 500 L HA 0.387 4.736 4.340 0.015 0.000 0.258 500 L C -0.314 176.303 176.870 -0.422 0.000 0.995 500 L CA -0.792 53.823 54.840 -0.374 0.000 0.821 500 L CB 1.406 43.316 42.059 -0.248 0.000 1.383 500 L HN 0.593 nan 8.230 nan 0.000 0.410 501 Y N 0.074 120.202 120.300 -0.286 0.000 2.337 501 Y HA 0.023 4.582 4.550 0.015 0.000 0.293 501 Y C 0.218 175.652 175.900 -0.776 0.000 1.123 501 Y CA 0.670 58.441 58.100 -0.548 0.000 1.201 501 Y CB 0.137 38.193 38.460 -0.674 0.000 1.011 501 Y HN 0.309 nan 8.280 nan 0.000 0.545 502 Y N 0.492 120.846 120.300 0.089 0.000 2.748 502 Y HA 0.330 4.889 4.550 0.015 0.000 0.359 502 Y C -1.895 173.988 175.900 -0.028 0.000 1.030 502 Y CA -3.302 54.827 58.100 0.048 0.000 1.169 502 Y CB 0.479 38.999 38.460 0.101 0.000 1.127 502 Y HN -0.053 nan 8.280 nan 0.000 0.644 503 P HA -0.105 nan 4.420 nan 0.000 0.229 503 P C 0.051 177.248 177.300 -0.172 0.000 1.160 503 P CA 0.916 63.933 63.100 -0.139 0.000 0.777 503 P CB 0.852 32.412 31.700 -0.233 0.000 0.814 504 E N 0.414 120.557 120.200 -0.094 0.000 2.207 504 E HA 0.433 4.792 4.350 0.015 0.000 0.250 504 E C -0.874 175.710 176.600 -0.028 0.000 0.890 504 E CA -0.407 55.896 56.400 -0.161 0.000 0.749 504 E CB 0.574 30.183 29.700 -0.151 0.000 1.193 504 E HN -0.025 nan 8.360 nan 0.000 0.423 505 M N 3.485 123.041 119.600 -0.073 0.000 2.393 505 M HA 0.444 4.933 4.480 0.015 0.000 0.299 505 M C -1.408 174.790 176.300 -0.169 0.000 1.103 505 M CA -0.755 54.567 55.300 0.036 0.000 0.910 505 M CB 1.809 34.548 32.600 0.232 0.000 1.659 505 M HN 0.408 nan 8.290 nan 0.000 0.445 506 Y N 1.606 122.008 120.300 0.170 0.000 2.634 506 Y HA 0.676 5.234 4.550 0.015 0.000 0.340 506 Y C -0.370 175.549 175.900 0.031 0.000 1.058 506 Y CA -1.168 56.960 58.100 0.047 0.000 1.081 506 Y CB 1.648 40.113 38.460 0.008 0.000 1.295 506 Y HN 0.397 nan 8.280 nan 0.000 0.487 507 I N 2.589 123.169 120.570 0.016 0.000 2.433 507 I HA 0.223 4.402 4.170 0.015 0.000 0.292 507 I C -0.820 175.291 176.117 -0.012 0.000 1.001 507 I CA -0.860 60.372 61.300 -0.114 0.000 1.119 507 I CB 1.567 39.172 38.000 -0.659 0.000 1.289 507 I HN 0.413 nan 8.210 nan 0.000 0.438 508 L N 6.508 127.787 121.223 0.093 0.000 2.325 508 L HA 0.244 4.593 4.340 0.015 0.000 0.284 508 L C 0.324 177.294 176.870 0.167 0.000 1.089 508 L CA -0.245 54.653 54.840 0.097 0.000 0.836 508 L CB 0.129 42.203 42.059 0.025 0.000 1.184 508 L HN 0.460 nan 8.230 nan 0.000 0.444 509 K N 4.679 125.211 120.400 0.220 0.000 2.436 509 K HA 0.433 4.762 4.320 0.015 0.000 0.282 509 K C 1.079 177.740 176.600 0.101 0.000 1.044 509 K CA 1.063 57.484 56.287 0.224 0.000 1.028 509 K CB 0.042 32.644 32.500 0.169 0.000 0.919 509 K HN 0.868 nan 8.250 nan 0.000 0.474 510 G N 2.667 111.471 108.800 0.007 0.000 2.176 510 G HA2 -0.232 3.737 3.960 0.015 0.000 0.253 510 G HA3 -0.232 3.737 3.960 0.015 0.000 0.253 510 G C 0.914 175.935 174.900 0.202 0.000 0.979 510 G CA 0.222 45.328 45.100 0.009 0.000 0.641 510 G HN 1.430 nan 8.290 nan 0.000 0.530 511 G N -0.544 108.355 108.800 0.165 0.000 2.581 511 G HA2 -0.215 3.754 3.960 0.015 0.000 0.291 511 G HA3 -0.215 3.754 3.960 0.015 0.000 0.291 511 G C 0.645 175.619 174.900 0.124 0.000 1.277 511 G CA 1.157 46.375 45.100 0.196 0.000 0.959 511 G HN 1.458 nan 8.290 nan 0.000 0.554 512 Y N 1.554 121.884 120.300 0.051 0.000 2.242 512 Y HA 0.017 4.576 4.550 0.014 0.000 0.291 512 Y C 2.973 178.825 175.900 -0.079 0.000 1.137 512 Y CA 2.515 60.612 58.100 -0.004 0.000 1.181 512 Y CB -0.245 38.257 38.460 0.070 0.000 0.989 512 Y HN 0.594 nan 8.280 nan 0.000 0.527 513 K N -0.072 120.250 120.400 -0.131 0.000 2.103 513 K HA -0.198 4.131 4.320 0.015 0.000 0.207 513 K C 1.597 178.092 176.600 -0.175 0.000 1.048 513 K CA 1.858 57.927 56.287 -0.362 0.000 0.930 513 K CB 0.016 32.483 32.500 -0.056 0.000 0.716 513 K HN 0.259 nan 8.250 nan 0.000 0.444 514 E N -0.645 119.572 120.200 0.027 0.000 2.340 514 E HA -0.065 4.294 4.350 0.015 0.000 0.194 514 E C 1.547 178.130 176.600 -0.029 0.000 0.996 514 E CA 0.336 56.759 56.400 0.039 0.000 0.869 514 E CB -0.035 29.761 29.700 0.159 0.000 0.835 514 E HN 0.292 nan 8.360 nan 0.000 0.493 515 F N 0.568 120.411 119.950 -0.179 0.000 2.149 515 F HA -0.107 4.428 4.527 0.014 0.000 0.294 515 F C 2.089 177.756 175.800 -0.222 0.000 1.095 515 F CA 0.720 58.618 58.000 -0.169 0.000 1.276 515 F CB -0.233 38.663 39.000 -0.173 0.000 1.023 515 F HN -0.041 nan 8.300 nan 0.000 0.480 516 F N 2.971 122.640 119.950 -0.467 0.000 2.091 516 F HA -0.110 4.426 4.527 0.015 0.000 0.299 516 F C -0.755 174.846 175.800 -0.332 0.000 1.103 516 F CA 1.385 59.091 58.000 -0.490 0.000 1.228 516 F CB -1.926 36.605 39.000 -0.782 0.000 0.984 516 F HN -0.047 nan 8.300 nan 0.000 0.477 517 P HA -0.125 nan 4.420 nan 0.000 0.229 517 P C 0.982 177.979 177.300 -0.505 0.000 1.160 517 P CA 1.187 63.964 63.100 -0.537 0.000 0.777 517 P CB -0.030 31.504 31.700 -0.277 0.000 0.814 518 Q N -0.847 118.621 119.800 -0.554 0.000 2.226 518 Q HA 0.007 4.356 4.340 0.015 0.000 0.199 518 Q C 0.635 176.030 176.000 -1.009 0.000 0.945 518 Q CA 1.161 56.539 55.803 -0.708 0.000 0.861 518 Q CB 0.051 28.392 28.738 -0.662 0.000 0.953 518 Q HN 0.558 nan 8.270 nan 0.000 0.490 519 H N 0.125 118.826 119.070 -0.615 0.000 2.439 519 H HA 0.186 4.751 4.556 0.015 0.000 0.228 519 H C -1.758 173.443 175.328 -0.212 0.000 1.423 519 H CA -1.439 54.355 56.048 -0.423 0.000 1.386 519 H CB 1.286 30.639 29.762 -0.682 0.000 1.641 519 H HN 0.078 nan 8.280 nan 0.000 0.508 520 P HA -0.137 nan 4.420 nan 0.000 0.220 520 P C 1.206 178.590 177.300 0.140 0.000 1.148 520 P CA 0.977 64.011 63.100 -0.110 0.000 0.803 520 P CB 0.651 32.136 31.700 -0.358 0.000 0.782 521 N N -1.082 117.685 118.700 0.112 0.000 2.521 521 N HA -0.007 4.742 4.740 0.015 0.000 0.188 521 N C 0.608 176.091 175.510 -0.045 0.000 1.146 521 N CA 0.276 53.343 53.050 0.027 0.000 0.893 521 N CB -0.713 37.737 38.487 -0.062 0.000 0.975 521 N HN 0.062 nan 8.380 nan 0.000 0.451 522 F N -0.760 119.294 119.950 0.173 0.000 2.641 522 F HA 0.310 4.846 4.527 0.015 0.000 0.302 522 F C 0.222 176.219 175.800 0.327 0.000 1.098 522 F CA -0.374 57.781 58.000 0.258 0.000 1.318 522 F CB 0.144 39.361 39.000 0.362 0.000 1.035 522 F HN -0.088 nan 8.300 nan 0.000 0.551 523 C N 0.413 119.950 119.300 0.395 0.000 2.561 523 C HA 0.667 5.136 4.460 0.015 0.000 0.319 523 C C -0.295 174.753 174.990 0.096 0.000 1.198 523 C CA -1.017 58.202 59.018 0.335 0.000 1.665 523 C CB 1.287 29.372 27.740 0.575 0.000 2.258 523 C HN 0.534 nan 8.230 nan 0.000 0.493 524 E N 2.079 122.182 120.200 -0.162 0.000 2.294 524 E HA 0.472 4.831 4.350 0.015 0.000 0.272 524 E C -3.093 173.157 176.600 -0.584 0.000 0.896 524 E CA -1.286 54.942 56.400 -0.287 0.000 0.802 524 E CB 2.051 31.630 29.700 -0.202 0.000 1.267 524 E HN 0.386 nan 8.360 nan 0.000 0.406 525 P HA 0.021 nan 4.420 nan 0.000 0.274 525 P C -0.471 176.808 177.300 -0.035 0.000 1.256 525 P CA -0.391 62.638 63.100 -0.118 0.000 0.795 525 P CB 0.704 32.352 31.700 -0.086 0.000 1.038 526 Q N 0.967 120.807 119.800 0.068 0.000 3.159 526 Q HA 0.134 4.483 4.340 0.015 0.000 0.280 526 Q C -0.329 175.777 176.000 0.175 0.000 1.403 526 Q CA 0.651 56.601 55.803 0.246 0.000 0.957 526 Q CB -0.256 28.633 28.738 0.251 0.000 1.729 526 Q HN 0.372 nan 8.270 nan 0.000 0.551 527 D N -0.194 120.108 120.400 -0.162 0.000 2.677 527 D HA 0.291 4.940 4.640 0.015 0.000 0.298 527 D C -1.971 173.976 176.300 -0.588 0.000 1.250 527 D CA -0.545 53.254 54.000 -0.334 0.000 0.888 527 D CB 1.677 42.414 40.800 -0.106 0.000 1.397 527 D HN 0.096 nan 8.370 nan 0.000 0.461 528 Y N 1.283 121.292 120.300 -0.485 0.000 2.361 528 Y HA 0.468 5.027 4.550 0.014 0.000 0.328 528 Y C -1.520 174.333 175.900 -0.079 0.000 1.044 528 Y CA -0.897 57.066 58.100 -0.228 0.000 1.085 528 Y CB 1.098 39.417 38.460 -0.235 0.000 1.194 528 Y HN 0.351 nan 8.280 nan 0.000 0.438 529 R N 8.052 128.466 120.500 -0.143 0.000 2.320 529 R HA 0.540 4.889 4.340 0.015 0.000 0.319 529 R C -2.922 173.218 176.300 -0.267 0.000 0.969 529 R CA -1.887 54.052 56.100 -0.269 0.000 0.857 529 R CB 1.185 31.291 30.300 -0.323 0.000 1.160 529 R HN 0.434 nan 8.270 nan 0.000 0.491 530 P HA 0.005 nan 4.420 nan 0.000 0.272 530 P C 0.544 177.877 177.300 0.055 0.000 1.230 530 P CA -0.201 62.798 63.100 -0.169 0.000 0.788 530 P CB 0.709 32.288 31.700 -0.202 0.000 0.949 531 M N 2.576 122.222 119.600 0.077 0.000 2.159 531 M HA -0.193 4.296 4.480 0.015 0.000 0.263 531 M C 1.151 177.611 176.300 0.267 0.000 1.063 531 M CA 2.079 57.457 55.300 0.130 0.000 1.110 531 M CB -0.549 32.060 32.600 0.015 0.000 1.374 531 M HN 0.389 nan 8.290 nan 0.000 0.411 532 N N -1.278 117.522 118.700 0.168 0.000 2.362 532 N HA -0.099 4.650 4.740 0.015 0.000 0.204 532 N C 0.255 175.854 175.510 0.148 0.000 1.166 532 N CA -0.321 52.816 53.050 0.145 0.000 0.831 532 N CB -0.299 38.237 38.487 0.082 0.000 1.008 532 N HN 0.344 nan 8.380 nan 0.000 0.472 533 H N 1.682 120.829 119.070 0.129 0.000 3.070 533 H HA -0.024 4.541 4.556 0.015 0.000 0.313 533 H C 0.417 175.840 175.328 0.159 0.000 0.997 533 H CA 0.656 56.788 56.048 0.140 0.000 1.438 533 H CB 1.141 31.021 29.762 0.197 0.000 1.455 533 H HN 0.282 nan 8.280 nan 0.000 0.575 534 E N 3.757 123.954 120.200 -0.006 0.000 2.187 534 E HA -0.158 4.200 4.350 0.015 0.000 0.199 534 E C 1.752 178.415 176.600 0.104 0.000 1.004 534 E CA 1.681 58.099 56.400 0.029 0.000 0.813 534 E CB -0.009 29.643 29.700 -0.079 0.000 0.736 534 E HN 0.662 nan 8.360 nan 0.000 0.468 535 A N -1.040 121.954 122.820 0.290 0.000 2.251 535 A HA 0.127 4.456 4.320 0.015 0.000 0.209 535 A C 0.696 178.014 177.584 -0.444 0.000 1.187 535 A CA 0.068 52.077 52.037 -0.047 0.000 0.823 535 A CB -0.054 18.901 19.000 -0.075 0.000 0.846 535 A HN 0.190 nan 8.150 nan 0.000 0.486 536 F N -0.521 119.414 119.950 -0.026 0.000 2.764 536 F HA 0.266 4.801 4.527 0.014 0.000 0.310 536 F C 1.492 177.128 175.800 -0.273 0.000 1.124 536 F CA -0.357 57.475 58.000 -0.279 0.000 1.252 536 F CB 0.452 39.122 39.000 -0.550 0.000 1.010 536 F HN 0.041 nan 8.300 nan 0.000 0.518 537 K N 0.189 120.575 120.400 -0.024 0.000 2.097 537 K HA -0.146 4.183 4.320 0.015 0.000 0.206 537 K C 1.110 177.698 176.600 -0.021 0.000 1.049 537 K CA 1.595 57.882 56.287 0.001 0.000 0.933 537 K CB -0.035 32.467 32.500 0.004 0.000 0.717 537 K HN 0.165 nan 8.250 nan 0.000 0.442 538 D N 0.891 121.252 120.400 -0.065 0.000 2.149 538 D HA -0.107 4.542 4.640 0.015 0.000 0.201 538 D C 1.743 178.024 176.300 -0.031 0.000 0.972 538 D CA 1.071 55.041 54.000 -0.051 0.000 0.835 538 D CB 0.010 40.769 40.800 -0.069 0.000 0.966 538 D HN 0.163 nan 8.370 nan 0.000 0.476 539 E N 0.618 120.771 120.200 -0.078 0.000 2.110 539 E HA -0.086 4.273 4.350 0.015 0.000 0.193 539 E C 2.100 178.761 176.600 0.102 0.000 0.988 539 E CA 0.153 56.533 56.400 -0.034 0.000 0.804 539 E CB -0.197 29.408 29.700 -0.159 0.000 0.745 539 E HN 0.219 nan 8.360 nan 0.000 0.458 540 L N 0.783 122.059 121.223 0.087 0.000 2.017 540 L HA -0.244 4.105 4.340 0.015 0.000 0.208 540 L C 1.892 178.917 176.870 0.258 0.000 1.073 540 L CA 1.631 56.711 54.840 0.399 0.000 0.745 540 L CB -0.057 42.216 42.059 0.357 0.000 0.894 540 L HN 0.022 nan 8.230 nan 0.000 0.432 541 K N -0.929 119.542 120.400 0.117 0.000 2.026 541 K HA -0.159 4.170 4.320 0.015 0.000 0.208 541 K C 1.930 178.530 176.600 0.001 0.000 1.048 541 K CA 2.027 58.334 56.287 0.033 0.000 0.929 541 K CB -0.406 32.090 32.500 -0.008 0.000 0.713 541 K HN 0.390 nan 8.250 nan 0.000 0.439 542 T N 0.904 115.477 114.554 0.031 0.000 2.746 542 T HA -0.153 4.206 4.350 0.015 0.000 0.267 542 T C 1.504 176.203 174.700 -0.002 0.000 1.039 542 T CA 1.223 63.335 62.100 0.019 0.000 1.142 542 T CB -0.292 68.609 68.868 0.056 0.000 0.866 542 T HN 0.136 nan 8.240 nan 0.000 0.444 543 F N 1.880 121.777 119.950 -0.088 0.000 2.206 543 F HA 0.055 4.591 4.527 0.014 0.000 0.298 543 F C 2.426 178.055 175.800 -0.285 0.000 1.090 543 F CA 0.741 58.608 58.000 -0.223 0.000 1.323 543 F CB -0.058 38.719 39.000 -0.372 0.000 1.028 543 F HN -0.127 nan 8.300 nan 0.000 0.492 544 R N 0.315 120.704 120.500 -0.185 0.000 2.127 544 R HA -0.118 4.231 4.340 0.015 0.000 0.238 544 R C 2.062 178.311 176.300 -0.085 0.000 1.134 544 R CA 1.135 57.169 56.100 -0.110 0.000 0.975 544 R CB -1.006 29.281 30.300 -0.021 0.000 0.865 544 R HN 0.364 nan 8.270 nan 0.000 0.447 545 L N 0.478 121.619 121.223 -0.136 0.000 2.622 545 L HA -0.060 4.289 4.340 0.015 0.000 0.233 545 L C 1.626 178.506 176.870 0.017 0.000 1.156 545 L CA 0.907 55.735 54.840 -0.019 0.000 0.866 545 L CB -0.122 41.892 42.059 -0.076 0.000 0.980 545 L HN 0.059 nan 8.230 nan 0.000 0.448 546 K N -0.536 119.735 120.400 -0.215 0.000 2.353 546 K HA 0.073 4.402 4.320 0.015 0.000 0.195 546 K C 0.932 177.378 176.600 -0.258 0.000 1.031 546 K CA 0.057 56.156 56.287 -0.312 0.000 1.079 546 K CB 0.389 32.504 32.500 -0.641 0.000 0.857 546 K HN 0.293 nan 8.250 nan 0.000 0.535 547 T N -1.389 113.077 114.554 -0.147 0.000 2.868 547 T HA 0.135 4.494 4.350 0.015 0.000 0.292 547 T C 1.047 175.685 174.700 -0.103 0.000 1.028 547 T CA -0.629 61.420 62.100 -0.086 0.000 1.059 547 T CB 1.991 70.881 68.868 0.037 0.000 0.991 547 T HN 0.056 nan 8.240 nan 0.000 0.531 548 R N 0.446 120.855 120.500 -0.151 0.000 2.115 548 R HA 0.069 4.418 4.340 0.015 0.000 0.226 548 R C 0.601 176.719 176.300 -0.303 0.000 1.100 548 R CA 0.766 56.741 56.100 -0.208 0.000 0.980 548 R CB -0.148 30.038 30.300 -0.190 0.000 0.875 548 R HN 0.680 nan 8.270 nan 0.000 0.445 549 S N -1.475 114.071 115.700 -0.257 0.000 2.550 549 S HA 0.478 4.957 4.470 0.015 0.000 0.270 549 S C -1.877 172.677 174.600 -0.077 0.000 1.145 549 S CA -1.059 56.942 58.200 -0.332 0.000 0.852 549 S CB 0.692 63.773 63.200 -0.198 0.000 1.119 549 S HN 0.347 nan 8.310 nan 0.000 0.465 550 W N 0.000 121.296 121.300 -0.007 0.000 2.388 550 W HA 0.000 4.667 4.660 0.011 0.000 0.303 550 W CA 0.000 57.352 57.345 0.012 0.000 1.226 550 W CB 0.000 29.469 29.460 0.015 0.000 1.126 550 W HN 0.000 nan 8.180 nan 0.000 0.535