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 1ymk_1_A DATA FIRST_RESID 376 DATA SEQUENCE MELIGDYSKA FLLQTVDGKH QDLKYISPET MVALLTGKFS NIVDKFVIVD DATA SEQUENCE CRYPYEYEGG HIKTAVNLPL ERDAESFLLK SPIAPXXXXK RVILIFHCEF 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 0.000 176.376 176.300 0.126 0.000 1.140 376 M CA 0.000 55.350 55.300 0.083 0.000 0.988 376 M CB 0.000 32.652 32.600 0.086 0.000 1.302 377 E N 3.829 124.116 120.200 0.146 0.000 2.425 377 E HA 0.255 4.613 4.350 0.014 0.000 0.258 377 E C -1.136 175.642 176.600 0.296 0.000 1.151 377 E CA -0.215 56.298 56.400 0.189 0.000 0.958 377 E CB 0.682 30.498 29.700 0.195 0.000 0.968 377 E HN 0.718 nan 8.360 nan 0.000 0.451 378 L N 1.126 122.487 121.223 0.229 0.000 2.475 378 L HA 0.276 4.624 4.340 0.014 0.000 0.253 378 L C 1.176 178.068 176.870 0.036 0.000 1.198 378 L CA -0.822 54.105 54.840 0.145 0.000 0.814 378 L CB 0.085 42.234 42.059 0.150 0.000 1.134 378 L HN 0.583 nan 8.230 nan 0.000 0.478 379 I N -1.591 118.751 120.570 -0.381 0.000 3.437 379 I HA 0.168 4.346 4.170 0.014 0.000 0.274 379 I C 1.560 177.460 176.117 -0.361 0.000 1.215 379 I CA -0.001 60.858 61.300 -0.736 0.000 1.215 379 I CB 0.085 37.583 38.000 -0.836 0.000 1.441 379 I HN 0.667 nan 8.210 nan 0.000 0.677 380 G N 1.494 110.075 108.800 -0.366 0.000 2.507 380 G HA2 -0.302 3.666 3.960 0.014 0.000 0.221 380 G HA3 -0.302 3.666 3.960 0.014 0.000 0.221 380 G C 0.868 175.255 174.900 -0.855 0.000 1.119 380 G CA 1.216 46.060 45.100 -0.426 0.000 0.751 380 G HN 0.964 nan 8.290 nan 0.000 0.574 381 D N -1.716 118.266 120.400 -0.697 0.000 2.368 381 D HA 0.049 4.697 4.640 0.014 0.000 0.218 381 D C 0.178 176.121 176.300 -0.594 0.000 1.112 381 D CA -1.080 52.489 54.000 -0.717 0.000 0.834 381 D CB -0.547 40.003 40.800 -0.416 0.000 0.953 381 D HN 0.374 nan 8.370 nan 0.000 0.505 382 Y N 0.337 120.537 120.300 -0.166 0.000 3.721 382 Y HA -0.291 4.267 4.550 0.013 0.000 0.218 382 Y C 1.713 177.547 175.900 -0.110 0.000 1.188 382 Y CA 0.232 58.258 58.100 -0.123 0.000 1.607 382 Y CB -2.964 35.432 38.460 -0.107 0.000 1.496 382 Y HN 0.294 nan 8.280 nan 0.000 0.626 383 S N -0.959 114.706 115.700 -0.058 0.000 2.470 383 S HA 0.222 4.700 4.470 0.014 0.000 0.222 383 S C 0.652 175.227 174.600 -0.042 0.000 1.024 383 S CA 0.691 58.856 58.200 -0.058 0.000 0.931 383 S CB 0.739 63.878 63.200 -0.102 0.000 0.791 383 S HN 0.659 nan 8.310 nan 0.000 0.513 384 K N -0.720 119.644 120.400 -0.060 0.000 2.672 384 K HA 0.703 5.031 4.320 0.014 0.000 0.295 384 K C -1.196 175.369 176.600 -0.059 0.000 1.042 384 K CA -0.832 55.429 56.287 -0.043 0.000 0.869 384 K CB 0.729 33.200 32.500 -0.048 0.000 1.541 384 K HN 0.065 nan 8.250 nan 0.000 0.396 385 A N 0.759 123.575 122.820 -0.006 0.000 2.346 385 A HA 0.517 4.846 4.320 0.014 0.000 0.252 385 A C -0.699 176.895 177.584 0.017 0.000 1.089 385 A CA -0.453 51.613 52.037 0.048 0.000 0.797 385 A CB -0.321 18.738 19.000 0.098 0.000 1.047 385 A HN 0.443 nan 8.150 nan 0.000 0.494 386 F N 0.378 120.358 119.950 0.050 0.000 2.529 386 F HA 0.135 4.670 4.527 0.014 0.000 0.365 386 F C 1.330 177.182 175.800 0.086 0.000 1.102 386 F CA 0.304 58.351 58.000 0.079 0.000 1.271 386 F CB 0.788 39.850 39.000 0.104 0.000 1.120 386 F HN 0.547 nan 8.300 nan 0.000 0.579 387 L N 3.935 125.295 121.223 0.230 0.000 2.131 387 L HA 0.134 4.482 4.340 0.014 0.000 0.206 387 L C 0.285 177.142 176.870 -0.022 0.000 1.087 387 L CA 1.396 56.270 54.840 0.057 0.000 0.767 387 L CB -0.164 41.844 42.059 -0.086 0.000 0.917 387 L HN 0.351 nan 8.230 nan 0.000 0.441 388 L N 0.372 121.582 121.223 -0.022 0.000 2.375 388 L HA 0.271 4.619 4.340 0.014 0.000 0.271 388 L C 0.237 177.096 176.870 -0.018 0.000 1.107 388 L CA -0.521 54.203 54.840 -0.193 0.000 0.806 388 L CB 0.576 42.278 42.059 -0.595 0.000 1.146 388 L HN 0.108 nan 8.230 nan 0.000 0.447 389 Q N 1.288 121.078 119.800 -0.016 0.000 2.364 389 Q HA 0.206 4.555 4.340 0.014 0.000 0.267 389 Q C -0.062 175.943 176.000 0.008 0.000 0.999 389 Q CA -0.002 55.816 55.803 0.026 0.000 0.886 389 Q CB 1.035 29.796 28.738 0.037 0.000 1.243 389 Q HN 0.717 nan 8.270 nan 0.000 0.415 390 T N -1.926 112.653 114.554 0.041 0.000 2.942 390 T HA 0.736 5.094 4.350 0.014 0.000 0.289 390 T C -0.100 174.633 174.700 0.055 0.000 1.044 390 T CA -0.905 61.234 62.100 0.064 0.000 1.023 390 T CB 1.397 70.313 68.868 0.081 0.000 1.123 390 T HN 0.434 nan 8.240 nan 0.000 0.512 391 V N -1.538 118.424 119.914 0.080 0.000 3.074 391 V HA 0.711 4.840 4.120 0.014 0.000 0.314 391 V C -0.548 175.552 176.094 0.010 0.000 1.117 391 V CA -1.215 61.108 62.300 0.039 0.000 1.014 391 V CB 1.507 33.351 31.823 0.034 0.000 1.057 391 V HN 0.994 nan 8.190 nan 0.000 0.438 392 D N 0.639 121.004 120.400 -0.058 0.000 2.372 392 D HA 0.588 5.237 4.640 0.014 0.000 0.243 392 D C 0.193 176.279 176.300 -0.356 0.000 1.121 392 D CA 1.292 55.210 54.000 -0.137 0.000 0.898 392 D CB 1.267 42.002 40.800 -0.108 0.000 1.202 392 D HN 1.178 nan 8.370 nan 0.000 0.428 393 G N 1.858 110.299 108.800 -0.599 0.000 2.690 393 G HA2 0.214 4.183 3.960 0.014 0.000 0.291 393 G HA3 0.214 4.183 3.960 0.014 0.000 0.291 393 G C 0.292 174.817 174.900 -0.625 0.000 1.403 393 G CA -0.603 43.739 45.100 -1.263 0.000 0.864 393 G HN 0.500 nan 8.290 nan 0.000 0.480 394 K N -0.620 119.505 120.400 -0.459 0.000 2.032 394 K HA -0.111 4.217 4.320 0.014 0.000 0.209 394 K C 0.204 176.669 176.600 -0.225 0.000 1.048 394 K CA 0.909 57.027 56.287 -0.282 0.000 0.927 394 K CB -0.208 32.105 32.500 -0.313 0.000 0.712 394 K HN 0.521 nan 8.250 nan 0.000 0.441 395 H N 1.889 121.073 119.070 0.190 0.000 3.004 395 H HA 0.031 4.595 4.556 0.013 0.000 0.267 395 H C 0.814 176.261 175.328 0.198 0.000 1.165 395 H CA -0.094 56.074 56.048 0.201 0.000 1.450 395 H CB 1.415 31.315 29.762 0.231 0.000 1.488 395 H HN 0.313 nan 8.280 nan 0.000 0.478 396 Q N 1.804 121.702 119.800 0.163 0.000 2.234 396 Q HA -0.131 4.217 4.340 0.014 0.000 0.206 396 Q C 1.168 177.239 176.000 0.118 0.000 0.980 396 Q CA 1.237 57.105 55.803 0.108 0.000 0.869 396 Q CB 0.130 28.902 28.738 0.057 0.000 0.912 396 Q HN 0.753 nan 8.270 nan 0.000 0.436 397 D N -0.871 119.608 120.400 0.133 0.000 2.354 397 D HA -0.006 4.642 4.640 0.014 0.000 0.209 397 D C 0.730 177.074 176.300 0.074 0.000 1.015 397 D CA 0.012 54.066 54.000 0.090 0.000 0.867 397 D CB 0.108 40.955 40.800 0.079 0.000 0.933 397 D HN 0.151 nan 8.370 nan 0.000 0.520 398 L N 0.383 121.680 121.223 0.124 0.000 2.399 398 L HA 0.324 4.672 4.340 0.014 0.000 0.265 398 L C 0.552 177.453 176.870 0.051 0.000 1.089 398 L CA -0.852 54.008 54.840 0.034 0.000 0.802 398 L CB 1.160 43.199 42.059 -0.033 0.000 1.180 398 L HN -0.302 nan 8.230 nan 0.000 0.454 399 K N 1.848 122.190 120.400 -0.096 0.000 2.213 399 K HA 0.415 4.743 4.320 0.014 0.000 0.270 399 K C -1.234 175.422 176.600 0.094 0.000 1.002 399 K CA -0.413 55.851 56.287 -0.038 0.000 0.868 399 K CB 1.398 33.684 32.500 -0.356 0.000 1.093 399 K HN 0.245 nan 8.250 nan 0.000 0.454 400 Y N 2.236 122.609 120.300 0.122 0.000 2.420 400 Y HA 0.491 5.048 4.550 0.013 0.000 0.334 400 Y C 0.756 176.718 175.900 0.102 0.000 1.094 400 Y CA -1.059 57.124 58.100 0.138 0.000 1.126 400 Y CB 1.276 39.790 38.460 0.091 0.000 1.217 400 Y HN 0.438 nan 8.280 nan 0.000 0.462 401 I N -0.875 119.816 120.570 0.201 0.000 2.892 401 I HA 0.822 5.000 4.170 0.014 0.000 0.306 401 I C -0.276 175.885 176.117 0.074 0.000 1.078 401 I CA -1.053 60.274 61.300 0.046 0.000 1.032 401 I CB 2.281 40.186 38.000 -0.158 0.000 1.229 401 I HN 0.530 nan 8.210 nan 0.000 0.435 402 S N 2.133 117.857 115.700 0.039 0.000 2.669 402 S HA 0.534 5.013 4.470 0.014 0.000 0.270 402 S C -2.038 172.606 174.600 0.073 0.000 1.225 402 S CA -1.119 57.117 58.200 0.059 0.000 0.991 402 S CB 1.177 64.399 63.200 0.037 0.000 0.987 402 S HN 0.581 nan 8.310 nan 0.000 0.552 403 P HA -0.098 nan 4.420 nan 0.000 0.216 403 P C 1.442 178.797 177.300 0.093 0.000 1.150 403 P CA 1.271 64.522 63.100 0.251 0.000 0.837 403 P CB 0.033 31.846 31.700 0.190 0.000 0.786 404 E N -0.914 119.319 120.200 0.055 0.000 2.077 404 E HA -0.162 4.196 4.350 0.014 0.000 0.193 404 E C 1.441 177.995 176.600 -0.077 0.000 0.989 404 E CA 1.652 58.039 56.400 -0.023 0.000 0.800 404 E CB -0.417 29.291 29.700 0.013 0.000 0.746 404 E HN 0.116 nan 8.360 nan 0.000 0.452 405 T N 0.747 115.278 114.554 -0.039 0.000 2.821 405 T HA -0.155 4.203 4.350 0.014 0.000 0.267 405 T C 1.651 176.288 174.700 -0.105 0.000 1.046 405 T CA 1.357 63.429 62.100 -0.046 0.000 1.139 405 T CB -0.194 68.629 68.868 -0.075 0.000 0.871 405 T HN 0.181 nan 8.240 nan 0.000 0.454 406 M N 1.175 120.707 119.600 -0.114 0.000 2.159 406 M HA -0.016 4.472 4.480 0.014 0.000 0.263 406 M C 2.018 178.197 176.300 -0.202 0.000 1.063 406 M CA 1.344 56.543 55.300 -0.169 0.000 1.110 406 M CB -0.541 31.987 32.600 -0.120 0.000 1.374 406 M HN 0.037 nan 8.290 nan 0.000 0.411 407 V N 0.350 120.102 119.914 -0.270 0.000 2.515 407 V HA -0.176 3.952 4.120 0.014 0.000 0.250 407 V C 2.539 178.471 176.094 -0.270 0.000 1.058 407 V CA 1.536 63.534 62.300 -0.503 0.000 1.064 407 V CB -1.533 29.710 31.823 -0.967 0.000 0.675 407 V HN 0.631 nan 8.190 nan 0.000 0.461 408 A N -0.201 122.522 122.820 -0.161 0.000 1.902 408 A HA -0.161 4.167 4.320 0.014 0.000 0.217 408 A C 2.216 179.798 177.584 -0.003 0.000 1.181 408 A CA 1.724 53.713 52.037 -0.080 0.000 0.623 408 A CB -0.463 18.544 19.000 0.010 0.000 0.818 408 A HN 0.489 nan 8.150 nan 0.000 0.443 409 L N -0.827 120.381 121.223 -0.024 0.000 2.017 409 L HA -0.160 4.188 4.340 0.014 0.000 0.208 409 L C 2.529 179.392 176.870 -0.011 0.000 1.073 409 L CA 1.173 55.911 54.840 -0.169 0.000 0.745 409 L CB -0.466 41.095 42.059 -0.831 0.000 0.894 409 L HN 0.362 nan 8.230 nan 0.000 0.432 410 L N -0.543 120.707 121.223 0.045 0.000 2.191 410 L HA -0.168 4.180 4.340 0.014 0.000 0.212 410 L C 2.291 179.340 176.870 0.299 0.000 1.103 410 L CA 1.606 56.642 54.840 0.328 0.000 0.769 410 L CB -0.681 41.568 42.059 0.317 0.000 0.908 410 L HN 0.453 nan 8.230 nan 0.000 0.438 411 T N -3.935 110.726 114.554 0.177 0.000 3.144 411 T HA 0.278 4.636 4.350 0.014 0.000 0.249 411 T C 1.335 176.096 174.700 0.102 0.000 1.089 411 T CA 0.290 62.486 62.100 0.160 0.000 0.989 411 T CB 0.412 69.347 68.868 0.112 0.000 0.992 411 T HN 0.425 nan 8.240 nan 0.000 0.540 412 G N 2.179 111.058 108.800 0.131 0.000 2.147 412 G HA2 -0.341 3.628 3.960 0.014 0.000 0.244 412 G HA3 -0.341 3.628 3.960 0.014 0.000 0.244 412 G C 0.656 175.557 174.900 0.001 0.000 1.005 412 G CA 0.511 45.677 45.100 0.110 0.000 0.713 412 G HN 0.618 nan 8.290 nan 0.000 0.515 413 K N -0.652 119.671 120.400 -0.129 0.000 2.280 413 K HA 0.068 4.396 4.320 0.014 0.000 0.202 413 K C 1.005 177.283 176.600 -0.536 0.000 1.047 413 K CA 1.266 57.317 56.287 -0.394 0.000 0.942 413 K CB -0.166 31.945 32.500 -0.648 0.000 0.739 413 K HN 0.436 nan 8.250 nan 0.000 0.457 414 F N 0.077 120.038 119.950 0.017 0.000 2.735 414 F HA 0.137 4.672 4.527 0.014 0.000 0.304 414 F C 1.667 177.504 175.800 0.062 0.000 1.119 414 F CA -0.260 57.756 58.000 0.028 0.000 1.280 414 F CB 0.553 39.556 39.000 0.006 0.000 0.994 414 F HN -0.014 nan 8.300 nan 0.000 0.520 415 S N 0.177 115.979 115.700 0.171 0.000 2.419 415 S HA -0.244 4.234 4.470 0.014 0.000 0.233 415 S C 1.636 176.309 174.600 0.122 0.000 1.016 415 S CA 1.708 60.000 58.200 0.154 0.000 0.974 415 S CB -0.756 62.510 63.200 0.109 0.000 0.786 415 S HN 0.544 nan 8.310 nan 0.000 0.492 416 N N 1.234 119.996 118.700 0.104 0.000 2.494 416 N HA 0.177 4.925 4.740 0.014 0.000 0.182 416 N C 1.288 176.855 175.510 0.095 0.000 1.076 416 N CA 0.864 53.963 53.050 0.082 0.000 0.908 416 N CB -0.399 38.124 38.487 0.061 0.000 0.967 416 N HN 0.547 nan 8.380 nan 0.000 0.449 417 I N -0.827 119.823 120.570 0.133 0.000 3.971 417 I HA 0.148 4.326 4.170 0.014 0.000 0.303 417 I C -0.293 175.896 176.117 0.121 0.000 1.233 417 I CA 0.059 61.433 61.300 0.122 0.000 1.346 417 I CB 0.720 38.808 38.000 0.145 0.000 1.273 417 I HN -0.138 nan 8.210 nan 0.000 0.448 418 V N 2.163 122.177 119.914 0.167 0.000 2.348 418 V HA 0.044 4.172 4.120 0.014 0.000 0.270 418 V C 0.568 176.765 176.094 0.172 0.000 1.037 418 V CA 0.061 62.466 62.300 0.174 0.000 0.872 418 V CB 1.196 33.157 31.823 0.231 0.000 1.002 418 V HN 0.191 nan 8.190 nan 0.000 0.464 419 D N 3.755 124.229 120.400 0.124 0.000 2.123 419 D HA -0.017 4.631 4.640 0.014 0.000 0.200 419 D C 0.852 177.202 176.300 0.083 0.000 0.976 419 D CA 1.335 55.389 54.000 0.090 0.000 0.831 419 D CB 0.378 41.213 40.800 0.059 0.000 0.974 419 D HN 0.579 nan 8.370 nan 0.000 0.469 420 K N -1.136 119.329 120.400 0.109 0.000 2.562 420 K HA 0.353 4.681 4.320 0.014 0.000 0.267 420 K C -1.766 174.925 176.600 0.153 0.000 0.938 420 K CA -0.845 55.468 56.287 0.043 0.000 0.840 420 K CB 1.018 33.521 32.500 0.005 0.000 1.390 420 K HN 0.013 nan 8.250 nan 0.000 0.428 421 F N 0.003 119.994 119.950 0.068 0.000 2.599 421 F HA 0.761 5.296 4.527 0.013 0.000 0.311 421 F C -1.518 174.302 175.800 0.033 0.000 1.076 421 F CA -1.139 56.894 58.000 0.054 0.000 0.937 421 F CB 1.561 40.587 39.000 0.044 0.000 1.282 421 F HN 0.026 nan 8.300 nan 0.000 0.460 422 V N 3.447 123.464 119.914 0.171 0.000 2.588 422 V HA 0.427 4.555 4.120 0.014 0.000 0.304 422 V C -0.254 175.852 176.094 0.020 0.000 1.042 422 V CA -0.772 61.551 62.300 0.038 0.000 0.877 422 V CB 1.853 33.666 31.823 -0.016 0.000 0.996 422 V HN 0.738 nan 8.190 nan 0.000 0.425 423 I N 4.740 125.330 120.570 0.034 0.000 2.297 423 I HA 0.319 4.497 4.170 0.014 0.000 0.291 423 I C -0.357 175.673 176.117 -0.145 0.000 1.033 423 I CA -0.529 60.771 61.300 -0.000 0.000 1.253 423 I CB 1.546 39.611 38.000 0.108 0.000 1.396 423 I HN 0.292 nan 8.210 nan 0.000 0.476 424 V N 5.551 125.282 119.914 -0.305 0.000 2.334 424 V HA 0.129 4.257 4.120 0.014 0.000 0.267 424 V C 0.108 175.990 176.094 -0.352 0.000 1.040 424 V CA -0.476 61.597 62.300 -0.379 0.000 0.866 424 V CB 1.099 32.569 31.823 -0.588 0.000 1.019 424 V HN 0.612 nan 8.190 nan 0.000 0.468 425 D N 3.922 124.090 120.400 -0.387 0.000 2.339 425 D HA 0.143 4.791 4.640 0.014 0.000 0.241 425 D C 0.593 176.649 176.300 -0.407 0.000 1.183 425 D CA -0.263 53.395 54.000 -0.569 0.000 0.859 425 D CB 1.359 42.006 40.800 -0.254 0.000 1.067 425 D HN 0.588 nan 8.370 nan 0.000 0.484 426 C N 4.657 123.743 119.300 -0.356 0.000 2.625 426 C HA 0.213 4.682 4.460 0.014 0.000 0.285 426 C C 1.269 176.109 174.990 -0.250 0.000 1.279 426 C CA -0.483 58.416 59.018 -0.200 0.000 1.698 426 C CB -1.352 26.346 27.740 -0.070 0.000 1.821 426 C HN 0.420 nan 8.230 nan 0.000 0.600 427 R N -0.013 120.280 120.500 -0.345 0.000 2.649 427 R HA 0.330 4.678 4.340 0.014 0.000 0.270 427 R C -0.543 175.450 176.300 -0.511 0.000 1.105 427 R CA -0.350 55.461 56.100 -0.482 0.000 1.193 427 R CB 0.299 30.345 30.300 -0.423 0.000 1.120 427 R HN 0.229 nan 8.270 nan 0.000 0.561 428 Y N 0.547 120.436 120.300 -0.685 0.000 2.379 428 Y HA 0.083 4.640 4.550 0.012 0.000 0.337 428 Y C -1.350 174.124 175.900 -0.711 0.000 1.238 428 Y CA -2.474 55.028 58.100 -0.996 0.000 1.405 428 Y CB -0.336 37.536 38.460 -0.980 0.000 1.310 428 Y HN 0.453 nan 8.280 nan 0.000 0.569 429 P HA -0.243 nan 4.420 nan 0.000 0.216 429 P C 1.279 178.549 177.300 -0.051 0.000 1.154 429 P CA 2.282 65.307 63.100 -0.125 0.000 0.865 429 P CB -0.221 31.482 31.700 0.005 0.000 0.789 430 Y N -0.201 120.080 120.300 -0.031 0.000 2.274 430 Y HA -0.097 4.460 4.550 0.012 0.000 0.290 430 Y C 1.872 177.616 175.900 -0.261 0.000 1.145 430 Y CA 0.947 58.976 58.100 -0.118 0.000 1.203 430 Y CB -1.732 36.667 38.460 -0.101 0.000 0.984 430 Y HN 0.029 nan 8.280 nan 0.000 0.533 431 E N -0.176 119.576 120.200 -0.746 0.000 2.047 431 E HA -0.211 4.147 4.350 0.014 0.000 0.191 431 E C 1.894 178.306 176.600 -0.314 0.000 0.987 431 E CA 1.391 57.464 56.400 -0.545 0.000 0.799 431 E CB -0.509 28.823 29.700 -0.614 0.000 0.752 431 E HN 0.617 nan 8.360 nan 0.000 0.449 432 Y N 2.118 122.193 120.300 -0.375 0.000 2.165 432 Y HA -0.234 4.324 4.550 0.013 0.000 0.286 432 Y C 1.822 177.669 175.900 -0.087 0.000 1.155 432 Y CA 1.855 59.799 58.100 -0.259 0.000 1.164 432 Y CB 0.039 38.322 38.460 -0.294 0.000 0.978 432 Y HN -0.015 nan 8.280 nan 0.000 0.513 433 E N -0.770 119.429 120.200 -0.002 0.000 2.204 433 E HA -0.122 4.236 4.350 0.014 0.000 0.195 433 E C 2.112 178.648 176.600 -0.107 0.000 0.990 433 E CA 0.828 57.216 56.400 -0.020 0.000 0.821 433 E CB -0.373 29.361 29.700 0.056 0.000 0.750 433 E HN 0.608 nan 8.360 nan 0.000 0.477 434 G N 0.239 108.929 108.800 -0.182 0.000 2.920 434 G HA2 0.270 4.238 3.960 0.014 0.000 0.208 434 G HA3 0.270 4.238 3.960 0.014 0.000 0.208 434 G C 0.395 175.157 174.900 -0.231 0.000 1.159 434 G CA 0.295 45.272 45.100 -0.205 0.000 0.784 434 G HN 0.332 nan 8.290 nan 0.000 0.535 435 G N 0.533 109.146 108.800 -0.312 0.000 2.404 435 G HA2 0.381 4.349 3.960 0.014 0.000 0.230 435 G HA3 0.381 4.349 3.960 0.014 0.000 0.230 435 G C -0.898 173.600 174.900 -0.671 0.000 1.516 435 G CA -0.455 44.417 45.100 -0.380 0.000 1.026 435 G HN 0.748 nan 8.290 nan 0.000 0.660 436 H N 1.023 119.808 119.070 -0.476 0.000 2.949 436 H HA 0.679 5.243 4.556 0.013 0.000 0.356 436 H C -0.458 174.903 175.328 0.055 0.000 1.212 436 H CA -1.196 54.578 56.048 -0.457 0.000 1.136 436 H CB 1.649 31.003 29.762 -0.680 0.000 1.869 436 H HN 0.429 nan 8.280 nan 0.000 0.556 437 I N 1.804 122.566 120.570 0.320 0.000 2.588 437 I HA 0.027 4.205 4.170 0.014 0.000 0.283 437 I C 0.625 176.910 176.117 0.279 0.000 1.119 437 I CA -0.194 61.265 61.300 0.266 0.000 1.419 437 I CB 0.506 38.506 38.000 -0.000 0.000 1.394 437 I HN 0.273 nan 8.210 nan 0.000 0.562 438 K N 4.094 124.636 120.400 0.237 0.000 2.511 438 K HA -0.010 4.318 4.320 0.014 0.000 0.280 438 K C 1.034 177.763 176.600 0.215 0.000 1.008 438 K CA 1.185 57.593 56.287 0.202 0.000 1.050 438 K CB 0.193 32.788 32.500 0.158 0.000 0.889 438 K HN 1.003 nan 8.250 nan 0.000 0.484 439 T N -2.038 112.632 114.554 0.195 0.000 7.013 439 T HA -0.248 4.110 4.350 0.014 0.000 0.288 439 T C 0.284 175.054 174.700 0.117 0.000 2.146 439 T CA 0.601 62.781 62.100 0.132 0.000 3.498 439 T CB -1.671 67.248 68.868 0.086 0.000 1.517 439 T HN 0.771 nan 8.240 nan 0.000 1.113 440 A N 1.162 124.089 122.820 0.178 0.000 2.445 440 A HA 0.628 4.956 4.320 0.014 0.000 0.242 440 A C 0.813 178.418 177.584 0.034 0.000 1.075 440 A CA 0.019 52.131 52.037 0.124 0.000 0.777 440 A CB 0.447 19.585 19.000 0.229 0.000 1.013 440 A HN 1.878 nan 8.150 nan 0.000 0.493 441 V N 1.081 120.899 119.914 -0.160 0.000 2.435 441 V HA 0.452 4.581 4.120 0.014 0.000 0.290 441 V C 0.061 175.823 176.094 -0.552 0.000 1.030 441 V CA -0.938 61.126 62.300 -0.393 0.000 0.881 441 V CB 1.418 32.870 31.823 -0.618 0.000 0.983 441 V HN 0.872 nan 8.190 nan 0.000 0.445 442 N N 4.237 122.430 118.700 -0.844 0.000 2.415 442 N HA 0.467 5.216 4.740 0.014 0.000 0.246 442 N C -0.863 174.320 175.510 -0.545 0.000 1.078 442 N CA -0.498 52.013 53.050 -0.899 0.000 0.942 442 N CB 0.679 38.256 38.487 -1.516 0.000 1.140 442 N HN 0.798 nan 8.380 nan 0.000 0.501 443 L N 6.415 127.406 121.223 -0.386 0.000 2.594 443 L HA 0.336 4.684 4.340 0.014 0.000 0.245 443 L C -1.609 175.203 176.870 -0.097 0.000 1.460 443 L CA -1.186 53.518 54.840 -0.225 0.000 0.865 443 L CB 1.508 43.430 42.059 -0.228 0.000 1.131 443 L HN 0.451 nan 8.230 nan 0.000 0.506 444 P HA -0.084 nan 4.420 nan 0.000 0.222 444 P C 0.482 177.913 177.300 0.218 0.000 1.153 444 P CA 0.795 63.936 63.100 0.068 0.000 0.798 444 P CB 0.672 32.362 31.700 -0.016 0.000 0.796 445 L N 0.560 121.898 121.223 0.192 0.000 2.292 445 L HA 0.201 4.549 4.340 0.014 0.000 0.284 445 L C 1.844 178.709 176.870 -0.009 0.000 1.065 445 L CA -0.484 54.412 54.840 0.092 0.000 0.806 445 L CB 0.845 42.935 42.059 0.051 0.000 1.175 445 L HN -0.166 nan 8.230 nan 0.000 0.431 446 E N 2.539 122.650 120.200 -0.147 0.000 2.097 446 E HA -0.267 4.091 4.350 0.014 0.000 0.196 446 E C 1.943 178.514 176.600 -0.048 0.000 1.000 446 E CA 1.659 57.861 56.400 -0.329 0.000 0.804 446 E CB 0.004 29.114 29.700 -0.984 0.000 0.740 446 E HN 0.591 nan 8.360 nan 0.000 0.454 447 R N 0.875 121.355 120.500 -0.032 0.000 2.120 447 R HA -0.127 4.221 4.340 0.014 0.000 0.234 447 R C 1.188 177.545 176.300 0.095 0.000 1.123 447 R CA 1.611 57.748 56.100 0.063 0.000 0.975 447 R CB -0.189 30.123 30.300 0.020 0.000 0.866 447 R HN 0.079 nan 8.270 nan 0.000 0.446 448 D N 1.331 121.774 120.400 0.071 0.000 2.162 448 D HA 0.030 4.678 4.640 0.014 0.000 0.203 448 D C 1.997 178.371 176.300 0.124 0.000 0.967 448 D CA 1.407 55.456 54.000 0.082 0.000 0.840 448 D CB -0.084 40.741 40.800 0.041 0.000 0.972 448 D HN 0.374 nan 8.370 nan 0.000 0.482 449 A N 1.128 124.027 122.820 0.132 0.000 1.898 449 A HA -0.202 4.126 4.320 0.014 0.000 0.216 449 A C 2.117 179.849 177.584 0.248 0.000 1.181 449 A CA 1.692 53.835 52.037 0.177 0.000 0.620 449 A CB -0.543 18.590 19.000 0.222 0.000 0.819 449 A HN 0.244 nan 8.150 nan 0.000 0.442 450 E N -0.400 119.979 120.200 0.297 0.000 2.077 450 E HA -0.173 4.185 4.350 0.014 0.000 0.193 450 E C 2.194 178.891 176.600 0.161 0.000 0.989 450 E CA 1.341 57.886 56.400 0.243 0.000 0.800 450 E CB -0.187 29.690 29.700 0.296 0.000 0.746 450 E HN 0.547 nan 8.360 nan 0.000 0.452 451 S N -0.571 115.221 115.700 0.153 0.000 2.356 451 S HA -0.181 4.297 4.470 0.014 0.000 0.223 451 S C 1.734 176.399 174.600 0.108 0.000 1.032 451 S CA 1.215 59.478 58.200 0.105 0.000 1.005 451 S CB -0.529 62.728 63.200 0.095 0.000 0.867 451 S HN 0.480 nan 8.310 nan 0.000 0.449 452 F N 1.520 121.476 119.950 0.010 0.000 2.134 452 F HA 0.048 4.583 4.527 0.014 0.000 0.299 452 F C 1.749 177.544 175.800 -0.009 0.000 1.097 452 F CA 1.536 59.529 58.000 -0.012 0.000 1.264 452 F CB -0.103 38.878 39.000 -0.032 0.000 1.001 452 F HN 0.212 nan 8.300 nan 0.000 0.479 453 L N -0.955 120.386 121.223 0.197 0.000 2.253 453 L HA 0.012 4.360 4.340 0.014 0.000 0.205 453 L C 1.711 178.677 176.870 0.159 0.000 1.078 453 L CA 0.580 55.496 54.840 0.126 0.000 0.805 453 L CB -0.199 41.881 42.059 0.035 0.000 0.963 453 L HN 0.107 nan 8.230 nan 0.000 0.459 454 L N -0.962 120.316 121.223 0.092 0.000 2.731 454 L HA 0.102 4.450 4.340 0.014 0.000 0.240 454 L C 2.179 178.997 176.870 -0.087 0.000 1.120 454 L CA 0.061 54.906 54.840 0.008 0.000 0.913 454 L CB 0.141 42.238 42.059 0.063 0.000 1.213 454 L HN 0.100 nan 8.230 nan 0.000 0.515 455 K N 0.227 120.590 120.400 -0.062 0.000 2.025 455 K HA -0.071 4.258 4.320 0.014 0.000 0.207 455 K C 0.876 177.399 176.600 -0.129 0.000 1.049 455 K CA 1.116 57.359 56.287 -0.073 0.000 0.933 455 K CB 0.190 32.660 32.500 -0.050 0.000 0.714 455 K HN 0.077 nan 8.250 nan 0.000 0.438 456 S N 1.317 116.920 115.700 -0.162 0.000 2.279 456 S HA 0.347 4.825 4.470 0.014 0.000 0.176 456 S C -2.744 171.721 174.600 -0.225 0.000 1.554 456 S CA -1.664 56.422 58.200 -0.189 0.000 1.242 456 S CB 0.912 64.021 63.200 -0.151 0.000 1.163 456 S HN 0.027 nan 8.310 nan 0.000 0.449 457 P HA -0.009 nan 4.420 nan 0.000 0.263 457 P C -0.682 176.503 177.300 -0.191 0.000 1.162 457 P CA 0.041 62.924 63.100 -0.362 0.000 0.758 457 P CB 0.149 31.289 31.700 -0.933 0.000 0.773 458 I N 2.768 123.317 120.570 -0.035 0.000 2.347 458 I HA 0.229 4.407 4.170 0.014 0.000 0.294 458 I C 0.920 177.020 176.117 -0.028 0.000 1.090 458 I CA 0.379 61.680 61.300 0.003 0.000 1.314 458 I CB -0.344 37.732 38.000 0.127 0.000 1.423 458 I HN 0.301 nan 8.210 nan 0.000 0.503 459 A N 8.890 131.682 122.820 -0.047 0.000 2.264 459 A HA 0.864 5.192 4.320 0.014 0.000 0.304 459 A C -2.036 175.542 177.584 -0.010 0.000 1.100 459 A CA -1.040 50.977 52.037 -0.034 0.000 0.839 459 A CB -0.003 18.977 19.000 -0.033 0.000 1.121 459 A HN 0.554 nan 8.150 nan 0.000 0.496 466 R N 0.522 121.050 120.500 0.047 0.000 2.598 466 R HA 0.643 4.991 4.340 0.014 0.000 0.279 466 R C -0.712 175.638 176.300 0.082 0.000 0.984 466 R CA -0.964 55.163 56.100 0.045 0.000 0.999 466 R CB 1.494 31.819 30.300 0.041 0.000 1.114 466 R HN 0.172 nan 8.270 nan 0.000 0.493 467 V N 3.615 123.582 119.914 0.088 0.000 2.495 467 V HA 0.500 4.629 4.120 0.014 0.000 0.298 467 V C -0.217 175.991 176.094 0.190 0.000 1.031 467 V CA -0.595 61.795 62.300 0.151 0.000 0.871 467 V CB 1.714 33.628 31.823 0.152 0.000 0.988 467 V HN 0.576 nan 8.190 nan 0.000 0.432 468 I N 5.061 125.774 120.570 0.239 0.000 2.647 468 I HA 0.507 4.685 4.170 0.014 0.000 0.295 468 I C -0.947 175.306 176.117 0.226 0.000 1.078 468 I CA -0.593 60.853 61.300 0.243 0.000 1.048 468 I CB 2.292 40.436 38.000 0.240 0.000 1.239 468 I HN 0.311 nan 8.210 nan 0.000 0.421 469 L N 6.091 127.412 121.223 0.163 0.000 2.334 469 L HA 0.603 4.951 4.340 0.014 0.000 0.276 469 L C -1.113 175.769 176.870 0.020 0.000 1.014 469 L CA -0.843 53.980 54.840 -0.028 0.000 0.815 469 L CB 2.060 43.988 42.059 -0.218 0.000 1.268 469 L HN 0.385 nan 8.230 nan 0.000 0.428 470 I N 2.492 122.995 120.570 -0.112 0.000 2.418 470 I HA 0.391 4.569 4.170 0.014 0.000 0.287 470 I C -0.587 175.433 176.117 -0.163 0.000 1.008 470 I CA 0.064 61.365 61.300 0.003 0.000 1.104 470 I CB 1.381 39.399 38.000 0.030 0.000 1.264 470 I HN 0.187 nan 8.210 nan 0.000 0.438 471 F N 5.094 125.074 119.950 0.050 0.000 2.425 471 F HA 0.699 5.235 4.527 0.014 0.000 0.331 471 F C 0.337 176.178 175.800 0.068 0.000 1.085 471 F CA -0.301 57.701 58.000 0.003 0.000 1.028 471 F CB 1.267 40.248 39.000 -0.032 0.000 1.177 471 F HN 0.641 nan 8.300 nan 0.000 0.487 472 H N -0.322 118.839 119.070 0.151 0.000 3.014 472 H HA 0.696 5.260 4.556 0.013 0.000 0.337 472 H C -1.029 174.331 175.328 0.054 0.000 1.320 472 H CA -1.536 54.568 56.048 0.093 0.000 1.128 472 H CB 1.046 30.840 29.762 0.053 0.000 1.862 472 H HN 0.801 nan 8.280 nan 0.000 0.536 473 C N 0.301 119.708 119.300 0.179 0.000 3.832 473 C HA 0.528 4.997 4.460 0.014 0.000 0.330 473 C C 1.547 176.614 174.990 0.128 0.000 4.417 473 C CA 0.073 59.109 59.018 0.031 0.000 1.552 473 C CB 0.950 28.674 27.740 -0.027 0.000 5.028 473 C HN 1.091 nan 8.230 nan 0.000 0.530 474 E N -0.144 120.008 120.200 -0.081 0.000 2.046 474 E HA -0.004 4.354 4.350 0.014 0.000 0.190 474 E C 1.119 177.470 176.600 -0.415 0.000 0.982 474 E CA 1.577 57.805 56.400 -0.286 0.000 0.800 474 E CB -0.113 29.262 29.700 -0.542 0.000 0.756 474 E HN 0.691 nan 8.360 nan 0.000 0.449 475 F N -0.304 119.732 119.950 0.144 0.000 2.706 475 F HA 0.342 4.878 4.527 0.015 0.000 0.308 475 F C 0.701 176.596 175.800 0.159 0.000 1.095 475 F CA -0.058 58.022 58.000 0.134 0.000 1.244 475 F CB 0.778 39.848 39.000 0.116 0.000 1.063 475 F HN -0.216 nan 8.300 nan 0.000 0.582 476 S N 0.200 116.076 115.700 0.293 0.000 3.641 476 S HA -0.245 4.233 4.470 0.014 0.000 0.346 476 S C 1.570 176.372 174.600 0.335 0.000 1.074 476 S CA 0.819 59.192 58.200 0.288 0.000 1.026 476 S CB -1.514 61.868 63.200 0.303 0.000 0.908 476 S HN 0.489 nan 8.310 nan 0.000 0.479 477 S N -0.703 115.189 115.700 0.319 0.000 2.566 477 S HA 0.160 4.639 4.470 0.014 0.000 0.234 477 S C 1.553 176.352 174.600 0.331 0.000 1.075 477 S CA 0.480 58.866 58.200 0.309 0.000 0.926 477 S CB 0.212 63.551 63.200 0.231 0.000 0.811 477 S HN 0.472 nan 8.310 nan 0.000 0.518 478 E N 0.944 121.288 120.200 0.241 0.000 2.476 478 E HA 0.271 4.629 4.350 0.014 0.000 0.193 478 E C 2.207 178.871 176.600 0.107 0.000 0.966 478 E CA 0.137 56.648 56.400 0.185 0.000 1.114 478 E CB -0.494 29.305 29.700 0.166 0.000 1.151 478 E HN 0.286 nan 8.360 nan 0.000 0.487 479 R N 0.851 121.405 120.500 0.089 0.000 2.083 479 R HA -0.073 4.275 4.340 0.014 0.000 0.237 479 R C 2.369 178.680 176.300 0.018 0.000 1.137 479 R CA 1.550 57.677 56.100 0.045 0.000 0.951 479 R CB -0.593 29.708 30.300 0.002 0.000 0.851 479 R HN 0.193 nan 8.270 nan 0.000 0.434 480 G N 1.476 110.300 108.800 0.040 0.000 2.433 480 G HA2 -0.176 3.792 3.960 0.014 0.000 0.216 480 G HA3 -0.176 3.792 3.960 0.014 0.000 0.216 480 G C -0.957 173.910 174.900 -0.055 0.000 1.186 480 G CA 0.486 45.614 45.100 0.047 0.000 0.779 480 G HN 0.248 nan 8.290 nan 0.000 0.543 481 P HA -0.082 nan 4.420 nan 0.000 0.215 481 P C 1.889 179.035 177.300 -0.256 0.000 1.153 481 P CA 1.254 64.228 63.100 -0.210 0.000 0.853 481 P CB -0.048 31.489 31.700 -0.272 0.000 0.788 482 R N -0.949 119.457 120.500 -0.157 0.000 2.081 482 R HA -0.148 4.200 4.340 0.014 0.000 0.235 482 R C 2.151 178.385 176.300 -0.110 0.000 1.131 482 R CA 1.752 57.785 56.100 -0.111 0.000 0.960 482 R CB -0.733 29.544 30.300 -0.039 0.000 0.856 482 R HN 0.035 nan 8.270 nan 0.000 0.436 483 M N 0.027 119.542 119.600 -0.142 0.000 2.175 483 M HA -0.135 4.353 4.480 0.014 0.000 0.264 483 M C 2.263 178.267 176.300 -0.492 0.000 1.063 483 M CA 1.441 56.658 55.300 -0.138 0.000 1.119 483 M CB -0.570 32.017 32.600 -0.022 0.000 1.377 483 M HN 0.343 nan 8.290 nan 0.000 0.415 484 C N 0.446 119.192 119.300 -0.923 0.000 2.432 484 C HA -0.144 4.324 4.460 0.014 0.000 0.277 484 C C 2.757 177.444 174.990 -0.505 0.000 1.249 484 C CA 1.251 59.522 59.018 -1.246 0.000 1.725 484 C CB -0.927 26.306 27.740 -0.844 0.000 2.028 484 C HN 0.571 nan 8.230 nan 0.000 0.477 485 R N -0.814 119.509 120.500 -0.295 0.000 2.092 485 R HA -0.097 4.251 4.340 0.014 0.000 0.231 485 R C 2.127 178.390 176.300 -0.062 0.000 1.119 485 R CA 1.800 57.815 56.100 -0.142 0.000 0.970 485 R CB -0.790 29.449 30.300 -0.103 0.000 0.864 485 R HN 0.675 nan 8.270 nan 0.000 0.440 486 F N 1.855 121.710 119.950 -0.159 0.000 2.102 486 F HA -0.190 4.346 4.527 0.014 0.000 0.298 486 F C 2.020 177.789 175.800 -0.051 0.000 1.105 486 F CA 1.268 59.216 58.000 -0.086 0.000 1.239 486 F CB -0.140 38.817 39.000 -0.072 0.000 0.991 486 F HN -0.157 nan 8.300 nan 0.000 0.474 487 I N 0.620 121.050 120.570 -0.233 0.000 2.226 487 I HA -0.243 3.935 4.170 0.014 0.000 0.245 487 I C 2.493 178.510 176.117 -0.166 0.000 1.100 487 I CA 1.307 62.467 61.300 -0.233 0.000 1.374 487 I CB -1.333 36.700 38.000 0.055 0.000 1.057 487 I HN 0.185 nan 8.210 nan 0.000 0.413 488 R N 1.511 121.940 120.500 -0.118 0.000 2.081 488 R HA -0.193 4.155 4.340 0.014 0.000 0.235 488 R C 2.174 178.424 176.300 -0.084 0.000 1.131 488 R CA 1.799 57.863 56.100 -0.060 0.000 0.960 488 R CB -0.665 29.607 30.300 -0.046 0.000 0.856 488 R HN 0.484 nan 8.270 nan 0.000 0.436 489 E N -0.224 119.897 120.200 -0.131 0.000 2.058 489 E HA -0.235 4.124 4.350 0.014 0.000 0.194 489 E C 1.598 178.107 176.600 -0.151 0.000 0.997 489 E CA 1.112 57.442 56.400 -0.116 0.000 0.801 489 E CB 0.009 29.646 29.700 -0.105 0.000 0.746 489 E HN 0.157 nan 8.360 nan 0.000 0.450 490 R N 0.825 121.148 120.500 -0.294 0.000 2.092 490 R HA -0.093 4.255 4.340 0.014 0.000 0.231 490 R C 2.035 178.288 176.300 -0.078 0.000 1.119 490 R CA 1.257 57.214 56.100 -0.239 0.000 0.970 490 R CB -0.926 29.116 30.300 -0.430 0.000 0.864 490 R HN 0.344 nan 8.270 nan 0.000 0.440 491 D N 0.639 121.016 120.400 -0.037 0.000 2.117 491 D HA -0.124 4.524 4.640 0.014 0.000 0.197 491 D C 1.860 178.161 176.300 0.002 0.000 0.987 491 D CA 0.966 55.000 54.000 0.056 0.000 0.829 491 D CB 0.182 41.038 40.800 0.094 0.000 0.961 491 D HN -0.041 nan 8.370 nan 0.000 0.460 492 R N 0.370 120.859 120.500 -0.017 0.000 2.081 492 R HA -0.014 4.334 4.340 0.014 0.000 0.235 492 R C 2.247 178.550 176.300 0.005 0.000 1.131 492 R CA 1.078 57.176 56.100 -0.002 0.000 0.960 492 R CB -0.966 29.348 30.300 0.024 0.000 0.856 492 R HN 0.193 nan 8.270 nan 0.000 0.436 493 A N 0.929 123.746 122.820 -0.005 0.000 1.972 493 A HA -0.116 4.212 4.320 0.014 0.000 0.219 493 A C 2.033 179.625 177.584 0.013 0.000 1.169 493 A CA 1.761 53.799 52.037 0.001 0.000 0.635 493 A CB -0.367 18.626 19.000 -0.012 0.000 0.810 493 A HN 0.234 nan 8.150 nan 0.000 0.446 494 V N -3.317 116.613 119.914 0.027 0.000 3.514 494 V HA 0.301 4.429 4.120 0.014 0.000 0.301 494 V C -0.019 176.094 176.094 0.032 0.000 1.346 494 V CA -0.404 61.930 62.300 0.056 0.000 1.156 494 V CB -0.937 30.957 31.823 0.119 0.000 1.029 494 V HN 0.384 nan 8.190 nan 0.000 0.428 495 N N 0.558 119.243 118.700 -0.025 0.000 2.405 495 N HA 0.413 5.161 4.740 0.014 0.000 0.285 495 N C -1.504 173.978 175.510 -0.046 0.000 1.262 495 N CA -0.536 52.457 53.050 -0.096 0.000 0.773 495 N CB 2.216 40.581 38.487 -0.204 0.000 1.490 495 N HN 0.242 nan 8.380 nan 0.000 0.486 496 D N 1.197 121.562 120.400 -0.059 0.000 2.280 496 D HA 0.072 4.720 4.640 0.014 0.000 0.243 496 D C -0.186 176.118 176.300 0.008 0.000 1.129 496 D CA 0.009 54.006 54.000 -0.005 0.000 0.848 496 D CB 0.773 41.563 40.800 -0.017 0.000 1.107 496 D HN 0.365 nan 8.370 nan 0.000 0.471 497 Y N 4.671 124.940 120.300 -0.052 0.000 2.811 497 Y HA 0.009 4.567 4.550 0.013 0.000 0.334 497 Y C -1.102 174.781 175.900 -0.027 0.000 1.247 497 Y CA -0.584 57.493 58.100 -0.039 0.000 1.526 497 Y CB 0.791 39.248 38.460 -0.005 0.000 1.284 497 Y HN 0.293 nan 8.280 nan 0.000 0.586 498 P HA 0.158 nan 4.420 nan 0.000 0.269 498 P C -0.664 176.309 177.300 -0.546 0.000 1.478 498 P CA -0.071 62.422 63.100 -1.011 0.000 1.045 498 P CB 0.304 31.304 31.700 -1.167 0.000 1.512 499 S N 0.662 116.149 115.700 -0.355 0.000 2.568 499 S HA 0.319 4.798 4.470 0.014 0.000 0.282 499 S C 0.273 174.661 174.600 -0.354 0.000 1.338 499 S CA 0.267 58.268 58.200 -0.331 0.000 1.045 499 S CB 0.283 63.313 63.200 -0.283 0.000 0.873 499 S HN 0.150 nan 8.310 nan 0.000 0.516 500 L N 1.258 122.253 121.223 -0.380 0.000 2.465 500 L HA 0.371 4.719 4.340 0.014 0.000 0.257 500 L C -0.387 176.235 176.870 -0.413 0.000 0.988 500 L CA -0.768 53.858 54.840 -0.357 0.000 0.827 500 L CB 1.404 43.322 42.059 -0.235 0.000 1.397 500 L HN 0.604 nan 8.230 nan 0.000 0.410 501 Y N 0.100 120.246 120.300 -0.256 0.000 2.337 501 Y HA 0.027 4.585 4.550 0.013 0.000 0.293 501 Y C 0.238 175.699 175.900 -0.730 0.000 1.123 501 Y CA 0.704 58.500 58.100 -0.507 0.000 1.201 501 Y CB 0.148 38.243 38.460 -0.607 0.000 1.011 501 Y HN 0.310 nan 8.280 nan 0.000 0.545 502 Y N 0.449 120.800 120.300 0.084 0.000 2.584 502 Y HA 0.323 4.881 4.550 0.014 0.000 0.358 502 Y C -1.859 174.024 175.900 -0.028 0.000 1.028 502 Y CA -3.258 54.870 58.100 0.046 0.000 1.148 502 Y CB 0.484 39.003 38.460 0.099 0.000 1.126 502 Y HN -0.056 nan 8.280 nan 0.000 0.658 503 P HA -0.135 nan 4.420 nan 0.000 0.226 503 P C 0.066 177.263 177.300 -0.171 0.000 1.153 503 P CA 1.024 64.040 63.100 -0.141 0.000 0.777 503 P CB 0.828 32.390 31.700 -0.229 0.000 0.794 504 E N 0.362 120.508 120.200 -0.090 0.000 2.235 504 E HA 0.455 4.813 4.350 0.014 0.000 0.252 504 E C -0.910 175.682 176.600 -0.013 0.000 0.886 504 E CA -0.463 55.843 56.400 -0.156 0.000 0.767 504 E CB 0.671 30.272 29.700 -0.165 0.000 1.205 504 E HN -0.052 nan 8.360 nan 0.000 0.421 505 M N 3.532 123.098 119.600 -0.057 0.000 2.446 505 M HA 0.441 4.929 4.480 0.014 0.000 0.294 505 M C -1.455 174.758 176.300 -0.145 0.000 1.158 505 M CA -0.788 54.544 55.300 0.054 0.000 0.899 505 M CB 1.927 34.668 32.600 0.235 0.000 1.687 505 M HN 0.428 nan 8.290 nan 0.000 0.455 506 Y N 1.381 121.789 120.300 0.181 0.000 2.602 506 Y HA 0.665 5.223 4.550 0.013 0.000 0.342 506 Y C -0.380 175.553 175.900 0.055 0.000 1.029 506 Y CA -1.141 57.001 58.100 0.070 0.000 1.080 506 Y CB 1.664 40.145 38.460 0.036 0.000 1.284 506 Y HN 0.404 nan 8.280 nan 0.000 0.485 507 I N 2.630 123.234 120.570 0.057 0.000 2.404 507 I HA 0.207 4.385 4.170 0.014 0.000 0.293 507 I C -0.754 175.396 176.117 0.055 0.000 0.992 507 I CA -0.866 60.399 61.300 -0.058 0.000 1.149 507 I CB 1.513 39.164 38.000 -0.581 0.000 1.315 507 I HN 0.415 nan 8.210 nan 0.000 0.446 508 L N 6.833 128.140 121.223 0.140 0.000 2.342 508 L HA 0.227 4.575 4.340 0.014 0.000 0.285 508 L C 0.368 177.369 176.870 0.217 0.000 1.095 508 L CA -0.288 54.633 54.840 0.134 0.000 0.843 508 L CB 0.012 42.100 42.059 0.049 0.000 1.201 508 L HN 0.446 nan 8.230 nan 0.000 0.445 509 K N 4.721 125.290 120.400 0.282 0.000 2.453 509 K HA 0.384 4.712 4.320 0.014 0.000 0.280 509 K C 1.135 177.857 176.600 0.203 0.000 1.045 509 K CA 1.185 57.666 56.287 0.322 0.000 1.059 509 K CB -0.052 32.590 32.500 0.235 0.000 0.901 509 K HN 0.883 nan 8.250 nan 0.000 0.475 510 G N 2.492 111.421 108.800 0.215 0.000 2.199 510 G HA2 -0.201 3.768 3.960 0.014 0.000 0.254 510 G HA3 -0.201 3.768 3.960 0.014 0.000 0.254 510 G C 0.903 175.903 174.900 0.166 0.000 0.982 510 G CA 0.184 45.391 45.100 0.179 0.000 0.632 510 G HN 1.528 nan 8.290 nan 0.000 0.529 511 G N -0.933 107.962 108.800 0.159 0.000 2.641 511 G HA2 -0.125 3.843 3.960 0.014 0.000 0.254 511 G HA3 -0.125 3.843 3.960 0.014 0.000 0.254 511 G C 0.493 175.389 174.900 -0.006 0.000 1.315 511 G CA 0.829 45.998 45.100 0.114 0.000 0.907 511 G HN 1.497 nan 8.290 nan 0.000 0.572 512 Y N 1.350 121.557 120.300 -0.156 0.000 2.274 512 Y HA -0.066 4.492 4.550 0.013 0.000 0.290 512 Y C 2.890 178.618 175.900 -0.286 0.000 1.145 512 Y CA 2.586 60.563 58.100 -0.204 0.000 1.203 512 Y CB -0.076 38.296 38.460 -0.148 0.000 0.984 512 Y HN 0.558 nan 8.280 nan 0.000 0.533 513 K N 0.553 120.726 120.400 -0.378 0.000 2.113 513 K HA -0.205 4.123 4.320 0.014 0.000 0.208 513 K C 1.337 177.780 176.600 -0.261 0.000 1.047 513 K CA 1.989 57.954 56.287 -0.536 0.000 0.928 513 K CB -0.061 32.322 32.500 -0.195 0.000 0.716 513 K HN 0.401 nan 8.250 nan 0.000 0.446 514 E N -0.929 119.204 120.200 -0.111 0.000 2.400 514 E HA -0.035 4.323 4.350 0.014 0.000 0.195 514 E C 1.645 178.187 176.600 -0.096 0.000 1.012 514 E CA 0.130 56.493 56.400 -0.062 0.000 0.875 514 E CB -0.165 29.547 29.700 0.020 0.000 0.859 514 E HN 0.255 nan 8.360 nan 0.000 0.498 515 F N 0.608 120.403 119.950 -0.259 0.000 2.149 515 F HA -0.090 4.445 4.527 0.013 0.000 0.294 515 F C 2.053 177.694 175.800 -0.265 0.000 1.095 515 F CA 0.637 58.499 58.000 -0.229 0.000 1.276 515 F CB -0.204 38.641 39.000 -0.258 0.000 1.023 515 F HN -0.054 nan 8.300 nan 0.000 0.480 516 F N 3.004 122.618 119.950 -0.559 0.000 2.091 516 F HA -0.099 4.436 4.527 0.013 0.000 0.299 516 F C -0.739 174.840 175.800 -0.368 0.000 1.103 516 F CA 1.277 58.952 58.000 -0.542 0.000 1.228 516 F CB -1.953 36.608 39.000 -0.733 0.000 0.984 516 F HN -0.047 nan 8.300 nan 0.000 0.477 517 P HA -0.140 nan 4.420 nan 0.000 0.226 517 P C 1.083 178.082 177.300 -0.502 0.000 1.153 517 P CA 1.263 64.067 63.100 -0.492 0.000 0.777 517 P CB -0.044 31.512 31.700 -0.241 0.000 0.794 518 Q N -1.024 118.429 119.800 -0.579 0.000 2.226 518 Q HA 0.009 4.358 4.340 0.014 0.000 0.199 518 Q C 0.600 175.960 176.000 -1.068 0.000 0.945 518 Q CA 1.114 56.462 55.803 -0.758 0.000 0.861 518 Q CB 0.166 28.455 28.738 -0.747 0.000 0.953 518 Q HN 0.544 nan 8.270 nan 0.000 0.490 519 H N 0.026 118.710 119.070 -0.644 0.000 2.439 519 H HA 0.188 4.752 4.556 0.013 0.000 0.228 519 H C -1.765 173.426 175.328 -0.228 0.000 1.423 519 H CA -1.454 54.329 56.048 -0.441 0.000 1.386 519 H CB 1.203 30.542 29.762 -0.705 0.000 1.641 519 H HN 0.086 nan 8.280 nan 0.000 0.508 520 P HA -0.148 nan 4.420 nan 0.000 0.218 520 P C 1.224 178.594 177.300 0.116 0.000 1.148 520 P CA 1.026 64.052 63.100 -0.124 0.000 0.822 520 P CB 0.622 32.108 31.700 -0.356 0.000 0.784 521 N N -1.184 117.573 118.700 0.094 0.000 2.521 521 N HA -0.007 4.741 4.740 0.014 0.000 0.188 521 N C 0.525 175.995 175.510 -0.066 0.000 1.146 521 N CA 0.241 53.299 53.050 0.014 0.000 0.893 521 N CB -0.721 37.726 38.487 -0.067 0.000 0.975 521 N HN 0.061 nan 8.380 nan 0.000 0.451 522 F N -0.845 119.197 119.950 0.154 0.000 2.641 522 F HA 0.321 4.856 4.527 0.014 0.000 0.302 522 F C 0.227 176.203 175.800 0.294 0.000 1.098 522 F CA -0.388 57.750 58.000 0.230 0.000 1.318 522 F CB 0.168 39.364 39.000 0.328 0.000 1.035 522 F HN -0.081 nan 8.300 nan 0.000 0.551 523 C N 0.343 119.858 119.300 0.358 0.000 2.667 523 C HA 0.717 5.185 4.460 0.014 0.000 0.323 523 C C -0.418 174.619 174.990 0.078 0.000 1.214 523 C CA -0.990 58.209 59.018 0.300 0.000 1.721 523 C CB 1.600 29.648 27.740 0.513 0.000 2.275 523 C HN 0.523 nan 8.230 nan 0.000 0.491 524 E N 1.493 121.595 120.200 -0.164 0.000 2.343 524 E HA 0.443 4.802 4.350 0.014 0.000 0.286 524 E C -3.160 173.123 176.600 -0.529 0.000 0.915 524 E CA -1.235 55.011 56.400 -0.257 0.000 0.784 524 E CB 2.024 31.608 29.700 -0.193 0.000 1.251 524 E HN 0.376 nan 8.360 nan 0.000 0.407 525 P HA 0.003 nan 4.420 nan 0.000 0.275 525 P C -0.491 176.785 177.300 -0.040 0.000 1.266 525 P CA -0.323 62.707 63.100 -0.116 0.000 0.793 525 P CB 0.609 32.259 31.700 -0.082 0.000 1.074 526 Q N 0.704 120.543 119.800 0.065 0.000 3.026 526 Q HA 0.165 4.514 4.340 0.014 0.000 0.258 526 Q C -0.307 175.808 176.000 0.193 0.000 1.388 526 Q CA 0.505 56.459 55.803 0.251 0.000 1.000 526 Q CB -0.185 28.707 28.738 0.258 0.000 1.634 526 Q HN 0.364 nan 8.270 nan 0.000 0.571 527 D N -0.110 120.180 120.400 -0.183 0.000 2.677 527 D HA 0.278 4.927 4.640 0.014 0.000 0.298 527 D C -1.967 173.945 176.300 -0.646 0.000 1.250 527 D CA -0.545 53.238 54.000 -0.363 0.000 0.888 527 D CB 1.735 42.469 40.800 -0.110 0.000 1.397 527 D HN 0.111 nan 8.370 nan 0.000 0.461 528 Y N 1.364 121.356 120.300 -0.512 0.000 2.330 528 Y HA 0.446 5.004 4.550 0.013 0.000 0.324 528 Y C -1.562 174.274 175.900 -0.107 0.000 1.093 528 Y CA -0.884 57.057 58.100 -0.264 0.000 1.103 528 Y CB 0.997 39.303 38.460 -0.256 0.000 1.183 528 Y HN 0.349 nan 8.280 nan 0.000 0.433 529 R N 8.093 128.499 120.500 -0.157 0.000 2.275 529 R HA 0.544 4.893 4.340 0.014 0.000 0.326 529 R C -2.909 173.220 176.300 -0.285 0.000 0.973 529 R CA -1.889 54.042 56.100 -0.282 0.000 0.854 529 R CB 1.152 31.248 30.300 -0.340 0.000 1.156 529 R HN 0.427 nan 8.270 nan 0.000 0.487 530 P HA -0.021 nan 4.420 nan 0.000 0.270 530 P C 0.563 177.884 177.300 0.035 0.000 1.223 530 P CA -0.143 62.856 63.100 -0.169 0.000 0.785 530 P CB 0.682 32.296 31.700 -0.144 0.000 0.923 531 M N 2.879 122.501 119.600 0.036 0.000 2.149 531 M HA -0.194 4.294 4.480 0.014 0.000 0.261 531 M C 1.102 177.596 176.300 0.323 0.000 1.064 531 M CA 2.062 57.435 55.300 0.121 0.000 1.102 531 M CB -0.528 32.074 32.600 0.004 0.000 1.369 531 M HN 0.372 nan 8.290 nan 0.000 0.408 532 N N -1.173 117.671 118.700 0.239 0.000 2.362 532 N HA -0.096 4.652 4.740 0.014 0.000 0.211 532 N C 0.197 175.833 175.510 0.210 0.000 1.170 532 N CA -0.359 52.825 53.050 0.223 0.000 0.828 532 N CB -0.351 38.241 38.487 0.176 0.000 1.034 532 N HN 0.371 nan 8.380 nan 0.000 0.475 533 H N 2.059 121.225 119.070 0.159 0.000 3.125 533 H HA -0.025 4.539 4.556 0.013 0.000 0.310 533 H C 0.586 176.023 175.328 0.182 0.000 0.980 533 H CA 0.987 57.128 56.048 0.155 0.000 1.422 533 H CB 0.920 30.791 29.762 0.181 0.000 1.432 533 H HN 0.347 nan 8.280 nan 0.000 0.577 534 E N 3.274 123.501 120.200 0.044 0.000 2.219 534 E HA -0.176 4.182 4.350 0.014 0.000 0.198 534 E C 1.512 178.213 176.600 0.169 0.000 0.998 534 E CA 1.225 57.675 56.400 0.083 0.000 0.818 534 E CB 0.134 29.814 29.700 -0.034 0.000 0.741 534 E HN 0.688 nan 8.360 nan 0.000 0.477 535 A N -0.396 122.670 122.820 0.411 0.000 2.251 535 A HA 0.056 4.384 4.320 0.014 0.000 0.209 535 A C 0.762 178.097 177.584 -0.414 0.000 1.187 535 A CA 0.147 52.191 52.037 0.011 0.000 0.823 535 A CB 0.052 19.029 19.000 -0.039 0.000 0.846 535 A HN 0.127 nan 8.150 nan 0.000 0.486 536 F N -0.502 119.422 119.950 -0.043 0.000 2.805 536 F HA 0.278 4.812 4.527 0.012 0.000 0.317 536 F C 1.432 177.067 175.800 -0.275 0.000 1.146 536 F CA -0.465 57.354 58.000 -0.302 0.000 1.265 536 F CB 0.381 38.992 39.000 -0.648 0.000 0.992 536 F HN 0.039 nan 8.300 nan 0.000 0.511 537 K N 0.205 120.593 120.400 -0.020 0.000 2.097 537 K HA -0.147 4.181 4.320 0.014 0.000 0.206 537 K C 1.126 177.706 176.600 -0.032 0.000 1.049 537 K CA 1.630 57.919 56.287 0.003 0.000 0.933 537 K CB -0.027 32.479 32.500 0.010 0.000 0.717 537 K HN 0.175 nan 8.250 nan 0.000 0.442 538 D N 0.916 121.270 120.400 -0.076 0.000 2.149 538 D HA -0.112 4.536 4.640 0.014 0.000 0.201 538 D C 1.755 178.022 176.300 -0.055 0.000 0.972 538 D CA 1.081 55.041 54.000 -0.066 0.000 0.835 538 D CB -0.028 40.724 40.800 -0.080 0.000 0.966 538 D HN 0.166 nan 8.370 nan 0.000 0.476 539 E N 0.732 120.870 120.200 -0.104 0.000 2.110 539 E HA -0.105 4.253 4.350 0.014 0.000 0.193 539 E C 2.115 178.744 176.600 0.048 0.000 0.988 539 E CA 0.182 56.543 56.400 -0.065 0.000 0.804 539 E CB -0.240 29.340 29.700 -0.201 0.000 0.745 539 E HN 0.234 nan 8.360 nan 0.000 0.458 540 L N 0.713 121.951 121.223 0.026 0.000 2.017 540 L HA -0.233 4.115 4.340 0.014 0.000 0.208 540 L C 1.855 178.783 176.870 0.097 0.000 1.073 540 L CA 1.614 56.596 54.840 0.236 0.000 0.745 540 L CB -0.036 42.196 42.059 0.289 0.000 0.894 540 L HN 0.018 nan 8.230 nan 0.000 0.432 541 K N -0.892 119.528 120.400 0.032 0.000 2.026 541 K HA -0.141 4.188 4.320 0.014 0.000 0.208 541 K C 1.940 178.511 176.600 -0.048 0.000 1.048 541 K CA 1.934 58.202 56.287 -0.032 0.000 0.929 541 K CB -0.377 32.094 32.500 -0.049 0.000 0.713 541 K HN 0.370 nan 8.250 nan 0.000 0.439 542 T N 1.186 115.734 114.554 -0.009 0.000 2.684 542 T HA -0.184 4.174 4.350 0.014 0.000 0.267 542 T C 1.485 176.175 174.700 -0.017 0.000 1.036 542 T CA 1.434 63.529 62.100 -0.007 0.000 1.148 542 T CB -0.339 68.547 68.868 0.029 0.000 0.863 542 T HN 0.200 nan 8.240 nan 0.000 0.436 543 F N 2.054 121.946 119.950 -0.096 0.000 2.113 543 F HA -0.017 4.517 4.527 0.012 0.000 0.297 543 F C 2.444 178.122 175.800 -0.203 0.000 1.103 543 F CA 1.148 59.049 58.000 -0.165 0.000 1.248 543 F CB -0.156 38.661 39.000 -0.305 0.000 0.999 543 F HN -0.089 nan 8.300 nan 0.000 0.475 544 R N 0.318 120.685 120.500 -0.222 0.000 2.127 544 R HA -0.127 4.221 4.340 0.014 0.000 0.238 544 R C 2.055 178.265 176.300 -0.150 0.000 1.134 544 R CA 1.443 57.423 56.100 -0.200 0.000 0.975 544 R CB -0.702 29.536 30.300 -0.102 0.000 0.865 544 R HN 0.379 nan 8.270 nan 0.000 0.447 545 L N 0.662 121.784 121.223 -0.168 0.000 2.622 545 L HA -0.081 4.267 4.340 0.014 0.000 0.233 545 L C 1.474 178.346 176.870 0.003 0.000 1.156 545 L CA 0.979 55.794 54.840 -0.042 0.000 0.866 545 L CB -0.111 41.896 42.059 -0.087 0.000 0.980 545 L HN 0.128 nan 8.230 nan 0.000 0.448 546 K N -0.670 119.608 120.400 -0.204 0.000 2.353 546 K HA 0.074 4.402 4.320 0.014 0.000 0.195 546 K C 0.964 177.411 176.600 -0.254 0.000 1.031 546 K CA 0.036 56.172 56.287 -0.252 0.000 1.079 546 K CB 0.412 32.670 32.500 -0.404 0.000 0.857 546 K HN 0.285 nan 8.250 nan 0.000 0.535 547 T N -1.313 113.119 114.554 -0.202 0.000 2.828 547 T HA 0.122 4.480 4.350 0.014 0.000 0.290 547 T C 1.062 175.694 174.700 -0.113 0.000 1.019 547 T CA -0.628 61.393 62.100 -0.132 0.000 1.031 547 T CB 1.930 70.792 68.868 -0.011 0.000 1.001 547 T HN 0.073 nan 8.240 nan 0.000 0.531 548 R N 0.254 120.662 120.500 -0.152 0.000 2.153 548 R HA 0.100 4.448 4.340 0.014 0.000 0.218 548 R C 0.575 176.692 176.300 -0.305 0.000 1.072 548 R CA 0.683 56.660 56.100 -0.206 0.000 0.990 548 R CB -0.111 30.080 30.300 -0.181 0.000 0.889 548 R HN 0.678 nan 8.270 nan 0.000 0.452 549 S N -1.245 114.294 115.700 -0.267 0.000 2.550 549 S HA 0.507 4.985 4.470 0.014 0.000 0.270 549 S C -1.911 172.615 174.600 -0.124 0.000 1.145 549 S CA -1.026 56.959 58.200 -0.360 0.000 0.852 549 S CB 0.746 63.816 63.200 -0.216 0.000 1.119 549 S HN 0.358 nan 8.310 nan 0.000 0.465 550 W N 0.000 121.294 121.300 -0.010 0.000 2.388 550 W HA 0.000 4.666 4.660 0.009 0.000 0.303 550 W CA 0.000 57.351 57.345 0.010 0.000 1.226 550 W CB 0.000 29.464 29.460 0.007 0.000 1.126 550 W HN 0.000 nan 8.180 nan 0.000 0.535