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 1ym9_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 0.128 0.000 1.140 376 M CA 0.000 55.352 55.300 0.087 0.000 0.988 376 M CB 0.000 32.660 32.600 0.100 0.000 1.302 377 E N 3.229 123.524 120.200 0.157 0.000 2.410 377 E HA 0.312 4.671 4.350 0.015 0.000 0.255 377 E C -1.204 175.568 176.600 0.286 0.000 1.194 377 E CA -0.296 56.221 56.400 0.194 0.000 0.955 377 E CB 0.726 30.544 29.700 0.197 0.000 0.988 377 E HN 0.683 nan 8.360 nan 0.000 0.461 378 L N 0.951 122.294 121.223 0.200 0.000 2.468 378 L HA 0.321 4.670 4.340 0.015 0.000 0.254 378 L C 1.076 177.947 176.870 0.000 0.000 1.171 378 L CA -0.928 53.980 54.840 0.112 0.000 0.809 378 L CB 0.235 42.373 42.059 0.133 0.000 1.155 378 L HN 0.578 nan 8.230 nan 0.000 0.473 379 I N -1.689 118.659 120.570 -0.369 0.000 3.269 379 I HA 0.201 4.380 4.170 0.015 0.000 0.287 379 I C 1.547 177.465 176.117 -0.330 0.000 1.152 379 I CA -0.101 60.780 61.300 -0.698 0.000 1.263 379 I CB 0.172 37.715 38.000 -0.762 0.000 1.439 379 I HN 0.676 nan 8.210 nan 0.000 0.637 380 G N 1.747 110.340 108.800 -0.346 0.000 2.550 380 G HA2 -0.326 3.643 3.960 0.015 0.000 0.222 380 G HA3 -0.326 3.643 3.960 0.015 0.000 0.222 380 G C 0.927 175.299 174.900 -0.880 0.000 1.113 380 G CA 1.298 46.151 45.100 -0.413 0.000 0.748 380 G HN 0.973 nan 8.290 nan 0.000 0.585 381 D N -1.593 118.384 120.400 -0.704 0.000 2.340 381 D HA 0.022 4.671 4.640 0.015 0.000 0.217 381 D C 0.238 176.172 176.300 -0.611 0.000 1.081 381 D CA -0.890 52.677 54.000 -0.723 0.000 0.842 381 D CB -0.536 40.006 40.800 -0.430 0.000 0.934 381 D HN 0.405 nan 8.370 nan 0.000 0.511 382 Y N 0.370 120.561 120.300 -0.181 0.000 3.491 382 Y HA -0.284 4.275 4.550 0.014 0.000 0.215 382 Y C 1.684 177.515 175.900 -0.115 0.000 1.219 382 Y CA 0.199 58.218 58.100 -0.134 0.000 1.485 382 Y CB -2.989 35.405 38.460 -0.110 0.000 1.450 382 Y HN 0.279 nan 8.280 nan 0.000 0.603 383 S N -1.037 114.627 115.700 -0.061 0.000 2.456 383 S HA 0.217 4.696 4.470 0.015 0.000 0.224 383 S C 0.660 175.234 174.600 -0.043 0.000 1.035 383 S CA 0.679 58.843 58.200 -0.060 0.000 0.940 383 S CB 0.798 63.937 63.200 -0.101 0.000 0.799 383 S HN 0.631 nan 8.310 nan 0.000 0.508 384 K N -0.512 119.850 120.400 -0.063 0.000 2.617 384 K HA 0.729 5.058 4.320 0.015 0.000 0.293 384 K C -1.085 175.471 176.600 -0.072 0.000 1.034 384 K CA -0.834 55.424 56.287 -0.048 0.000 0.884 384 K CB 0.892 33.365 32.500 -0.046 0.000 1.541 384 K HN 0.076 nan 8.250 nan 0.000 0.409 385 A N 0.702 123.510 122.820 -0.021 0.000 2.327 385 A HA 0.516 4.844 4.320 0.015 0.000 0.255 385 A C -0.752 176.825 177.584 -0.012 0.000 1.099 385 A CA -0.443 51.609 52.037 0.025 0.000 0.801 385 A CB -0.313 18.740 19.000 0.090 0.000 1.062 385 A HN 0.448 nan 8.150 nan 0.000 0.496 386 F N 0.441 120.419 119.950 0.047 0.000 2.504 386 F HA 0.161 4.697 4.527 0.015 0.000 0.369 386 F C 1.291 177.140 175.800 0.082 0.000 1.082 386 F CA 0.138 58.185 58.000 0.078 0.000 1.216 386 F CB 0.858 39.919 39.000 0.102 0.000 1.108 386 F HN 0.540 nan 8.300 nan 0.000 0.554 387 L N 4.357 125.708 121.223 0.213 0.000 2.072 387 L HA 0.031 4.380 4.340 0.015 0.000 0.205 387 L C 0.467 177.296 176.870 -0.069 0.000 1.079 387 L CA 1.549 56.407 54.840 0.029 0.000 0.752 387 L CB -0.199 41.794 42.059 -0.110 0.000 0.906 387 L HN 0.362 nan 8.230 nan 0.000 0.436 388 L N 0.409 121.575 121.223 -0.095 0.000 2.395 388 L HA 0.222 4.571 4.340 0.015 0.000 0.269 388 L C 0.220 177.055 176.870 -0.058 0.000 1.133 388 L CA -0.761 53.919 54.840 -0.265 0.000 0.812 388 L CB 0.271 41.946 42.059 -0.640 0.000 1.125 388 L HN 0.089 nan 8.230 nan 0.000 0.452 389 Q N 1.713 121.483 119.800 -0.051 0.000 2.352 389 Q HA 0.222 4.571 4.340 0.015 0.000 0.260 389 Q C -0.021 175.971 176.000 -0.014 0.000 0.976 389 Q CA -0.018 55.788 55.803 0.006 0.000 0.881 389 Q CB 1.420 30.173 28.738 0.025 0.000 1.235 389 Q HN 0.758 nan 8.270 nan 0.000 0.419 390 T N -1.945 112.622 114.554 0.022 0.000 2.945 390 T HA 0.767 5.126 4.350 0.015 0.000 0.286 390 T C 0.225 174.945 174.700 0.034 0.000 1.025 390 T CA -0.820 61.303 62.100 0.039 0.000 1.039 390 T CB 1.434 70.332 68.868 0.050 0.000 1.068 390 T HN 0.388 nan 8.240 nan 0.000 0.497 391 V N -1.744 118.203 119.914 0.055 0.000 3.074 391 V HA 0.625 4.754 4.120 0.015 0.000 0.314 391 V C -0.917 175.174 176.094 -0.005 0.000 1.117 391 V CA -1.287 61.026 62.300 0.022 0.000 1.014 391 V CB 1.768 33.602 31.823 0.019 0.000 1.057 391 V HN 0.883 nan 8.190 nan 0.000 0.438 392 D N 1.485 121.845 120.400 -0.068 0.000 2.389 392 D HA 0.580 5.229 4.640 0.015 0.000 0.247 392 D C 0.263 176.357 176.300 -0.343 0.000 1.128 392 D CA 0.895 54.806 54.000 -0.147 0.000 0.884 392 D CB 1.701 42.434 40.800 -0.112 0.000 1.194 392 D HN 1.093 nan 8.370 nan 0.000 0.441 393 G N 0.436 108.880 108.800 -0.593 0.000 2.798 393 G HA2 0.206 4.175 3.960 0.015 0.000 0.286 393 G HA3 0.206 4.175 3.960 0.015 0.000 0.286 393 G C 0.632 175.146 174.900 -0.642 0.000 1.389 393 G CA -0.544 43.866 45.100 -1.150 0.000 0.894 393 G HN 0.338 nan 8.290 nan 0.000 0.488 394 K N -0.874 119.236 120.400 -0.484 0.000 2.032 394 K HA -0.072 4.257 4.320 0.015 0.000 0.209 394 K C 0.209 176.734 176.600 -0.125 0.000 1.048 394 K CA 0.869 57.049 56.287 -0.178 0.000 0.927 394 K CB -0.223 32.254 32.500 -0.038 0.000 0.712 394 K HN 0.520 nan 8.250 nan 0.000 0.441 395 H N 1.440 120.563 119.070 0.088 0.000 2.846 395 H HA 0.046 4.610 4.556 0.014 0.000 0.278 395 H C 0.662 176.085 175.328 0.157 0.000 1.117 395 H CA -0.335 55.807 56.048 0.158 0.000 1.406 395 H CB 1.517 31.409 29.762 0.217 0.000 1.445 395 H HN 0.294 nan 8.280 nan 0.000 0.469 396 Q N 1.837 121.704 119.800 0.111 0.000 2.226 396 Q HA -0.122 4.227 4.340 0.015 0.000 0.204 396 Q C 1.075 177.130 176.000 0.093 0.000 0.975 396 Q CA 1.126 56.971 55.803 0.069 0.000 0.866 396 Q CB 0.114 28.862 28.738 0.017 0.000 0.915 396 Q HN 0.750 nan 8.270 nan 0.000 0.440 397 D N -0.871 119.601 120.400 0.120 0.000 2.339 397 D HA 0.020 4.669 4.640 0.015 0.000 0.217 397 D C 0.579 176.924 176.300 0.076 0.000 1.050 397 D CA 0.033 54.086 54.000 0.089 0.000 0.856 397 D CB 0.103 40.954 40.800 0.084 0.000 0.922 397 D HN 0.128 nan 8.370 nan 0.000 0.518 398 L N 0.226 121.526 121.223 0.129 0.000 2.334 398 L HA 0.377 4.726 4.340 0.015 0.000 0.272 398 L C 0.275 177.185 176.870 0.066 0.000 1.020 398 L CA -1.087 53.779 54.840 0.043 0.000 0.812 398 L CB 1.735 43.775 42.059 -0.031 0.000 1.264 398 L HN -0.329 nan 8.230 nan 0.000 0.439 399 K N 2.057 122.401 120.400 -0.093 0.000 2.234 399 K HA 0.395 4.724 4.320 0.015 0.000 0.277 399 K C -1.171 175.477 176.600 0.080 0.000 1.038 399 K CA -0.329 55.933 56.287 -0.042 0.000 0.888 399 K CB 1.079 33.358 32.500 -0.367 0.000 1.091 399 K HN 0.241 nan 8.250 nan 0.000 0.467 400 Y N 2.318 122.668 120.300 0.083 0.000 2.387 400 Y HA 0.463 5.021 4.550 0.014 0.000 0.336 400 Y C 0.766 176.699 175.900 0.054 0.000 1.067 400 Y CA -1.046 57.106 58.100 0.086 0.000 1.114 400 Y CB 1.135 39.616 38.460 0.035 0.000 1.208 400 Y HN 0.426 nan 8.280 nan 0.000 0.458 401 I N -0.672 119.984 120.570 0.143 0.000 2.740 401 I HA 0.778 4.957 4.170 0.015 0.000 0.303 401 I C -0.159 175.981 176.117 0.038 0.000 1.044 401 I CA -1.048 60.253 61.300 0.000 0.000 1.064 401 I CB 2.174 40.051 38.000 -0.206 0.000 1.249 401 I HN 0.509 nan 8.210 nan 0.000 0.433 402 S N 2.533 118.241 115.700 0.014 0.000 2.632 402 S HA 0.494 4.973 4.470 0.015 0.000 0.267 402 S C -1.971 172.663 174.600 0.057 0.000 1.276 402 S CA -0.997 57.226 58.200 0.039 0.000 0.998 402 S CB 1.021 64.234 63.200 0.022 0.000 0.953 402 S HN 0.594 nan 8.310 nan 0.000 0.547 403 P HA -0.059 nan 4.420 nan 0.000 0.218 403 P C 1.351 178.706 177.300 0.092 0.000 1.149 403 P CA 1.037 64.272 63.100 0.225 0.000 0.817 403 P CB 0.071 31.873 31.700 0.170 0.000 0.785 404 E N -0.935 119.287 120.200 0.037 0.000 2.106 404 E HA -0.133 4.226 4.350 0.015 0.000 0.192 404 E C 1.355 177.915 176.600 -0.067 0.000 0.984 404 E CA 1.387 57.771 56.400 -0.027 0.000 0.806 404 E CB -0.251 29.455 29.700 0.009 0.000 0.750 404 E HN 0.140 nan 8.360 nan 0.000 0.458 405 T N 0.780 115.311 114.554 -0.038 0.000 2.904 405 T HA -0.145 4.213 4.350 0.015 0.000 0.267 405 T C 1.641 176.277 174.700 -0.105 0.000 1.059 405 T CA 1.234 63.305 62.100 -0.047 0.000 1.137 405 T CB -0.144 68.669 68.868 -0.092 0.000 0.879 405 T HN 0.152 nan 8.240 nan 0.000 0.467 406 M N 1.095 120.628 119.600 -0.112 0.000 2.175 406 M HA 0.024 4.513 4.480 0.015 0.000 0.264 406 M C 1.965 178.168 176.300 -0.161 0.000 1.063 406 M CA 1.235 56.439 55.300 -0.159 0.000 1.119 406 M CB -0.400 32.130 32.600 -0.117 0.000 1.377 406 M HN 0.028 nan 8.290 nan 0.000 0.415 407 V N 0.209 119.992 119.914 -0.220 0.000 2.548 407 V HA -0.128 4.000 4.120 0.015 0.000 0.249 407 V C 2.526 178.484 176.094 -0.227 0.000 1.055 407 V CA 1.494 63.523 62.300 -0.452 0.000 1.065 407 V CB -1.471 29.784 31.823 -0.948 0.000 0.681 407 V HN 0.606 nan 8.190 nan 0.000 0.462 408 A N -0.264 122.480 122.820 -0.126 0.000 1.933 408 A HA -0.154 4.175 4.320 0.015 0.000 0.218 408 A C 2.224 179.839 177.584 0.051 0.000 1.175 408 A CA 1.684 53.698 52.037 -0.040 0.000 0.628 408 A CB -0.436 18.600 19.000 0.059 0.000 0.814 408 A HN 0.493 nan 8.150 nan 0.000 0.444 409 L N -0.968 120.270 121.223 0.025 0.000 2.044 409 L HA -0.112 4.237 4.340 0.015 0.000 0.205 409 L C 2.486 179.427 176.870 0.118 0.000 1.075 409 L CA 1.004 55.788 54.840 -0.094 0.000 0.747 409 L CB -0.408 41.197 42.059 -0.757 0.000 0.903 409 L HN 0.357 nan 8.230 nan 0.000 0.435 410 L N -0.538 120.787 121.223 0.170 0.000 2.191 410 L HA -0.161 4.188 4.340 0.015 0.000 0.212 410 L C 2.419 179.500 176.870 0.352 0.000 1.103 410 L CA 1.586 56.677 54.840 0.420 0.000 0.769 410 L CB -0.661 41.639 42.059 0.402 0.000 0.908 410 L HN 0.439 nan 8.230 nan 0.000 0.438 411 T N -4.017 110.673 114.554 0.227 0.000 3.129 411 T HA 0.225 4.584 4.350 0.015 0.000 0.251 411 T C 1.371 176.146 174.700 0.124 0.000 1.117 411 T CA 0.355 62.566 62.100 0.186 0.000 1.034 411 T CB 0.365 69.307 68.868 0.124 0.000 0.968 411 T HN 0.418 nan 8.240 nan 0.000 0.526 412 G N 1.927 110.817 108.800 0.149 0.000 2.160 412 G HA2 -0.275 3.694 3.960 0.015 0.000 0.244 412 G HA3 -0.275 3.694 3.960 0.015 0.000 0.244 412 G C 0.664 175.574 174.900 0.017 0.000 1.022 412 G CA 0.342 45.516 45.100 0.123 0.000 0.741 412 G HN 0.539 nan 8.290 nan 0.000 0.508 413 K N -1.100 119.238 120.400 -0.104 0.000 2.288 413 K HA 0.141 4.469 4.320 0.015 0.000 0.201 413 K C 1.002 177.296 176.600 -0.510 0.000 1.048 413 K CA 0.987 57.056 56.287 -0.363 0.000 0.956 413 K CB -0.021 32.129 32.500 -0.583 0.000 0.746 413 K HN 0.473 nan 8.250 nan 0.000 0.461 414 F N 0.017 119.983 119.950 0.027 0.000 2.668 414 F HA 0.080 4.616 4.527 0.015 0.000 0.301 414 F C 1.774 177.614 175.800 0.066 0.000 1.106 414 F CA -0.347 57.672 58.000 0.032 0.000 1.289 414 F CB 0.166 39.169 39.000 0.006 0.000 1.006 414 F HN -0.086 nan 8.300 nan 0.000 0.535 415 S N 0.537 116.345 115.700 0.180 0.000 2.400 415 S HA -0.260 4.219 4.470 0.015 0.000 0.232 415 S C 1.868 176.541 174.600 0.123 0.000 1.025 415 S CA 1.721 60.014 58.200 0.154 0.000 0.993 415 S CB -0.660 62.604 63.200 0.106 0.000 0.808 415 S HN 0.541 nan 8.310 nan 0.000 0.478 416 N N 1.814 120.577 118.700 0.105 0.000 2.457 416 N HA 0.075 4.824 4.740 0.015 0.000 0.180 416 N C 1.356 176.924 175.510 0.097 0.000 1.050 416 N CA 0.977 54.077 53.050 0.084 0.000 0.906 416 N CB -0.558 37.966 38.487 0.061 0.000 0.968 416 N HN 0.596 nan 8.380 nan 0.000 0.445 417 I N -0.477 120.174 120.570 0.136 0.000 3.718 417 I HA 0.129 4.308 4.170 0.015 0.000 0.297 417 I C -0.031 176.161 176.117 0.125 0.000 1.220 417 I CA 0.068 61.444 61.300 0.127 0.000 1.381 417 I CB 0.450 38.544 38.000 0.157 0.000 1.238 417 I HN -0.197 nan 8.210 nan 0.000 0.448 418 V N 2.181 122.197 119.914 0.170 0.000 2.406 418 V HA 0.060 4.189 4.120 0.015 0.000 0.272 418 V C 0.535 176.731 176.094 0.170 0.000 1.043 418 V CA 0.041 62.449 62.300 0.180 0.000 0.915 418 V CB 1.328 33.300 31.823 0.248 0.000 0.988 418 V HN 0.177 nan 8.190 nan 0.000 0.466 419 D N 3.689 124.167 120.400 0.129 0.000 2.106 419 D HA 0.045 4.694 4.640 0.015 0.000 0.203 419 D C 0.540 176.893 176.300 0.088 0.000 0.977 419 D CA 1.368 55.423 54.000 0.092 0.000 0.844 419 D CB 0.406 41.244 40.800 0.063 0.000 1.002 419 D HN 0.553 nan 8.370 nan 0.000 0.461 420 K N -1.378 119.087 120.400 0.108 0.000 2.527 420 K HA 0.428 4.757 4.320 0.015 0.000 0.260 420 K C -1.381 175.317 176.600 0.164 0.000 0.937 420 K CA -0.789 55.531 56.287 0.054 0.000 0.826 420 K CB 2.476 34.986 32.500 0.017 0.000 1.359 420 K HN 0.081 nan 8.250 nan 0.000 0.434 421 F N -1.100 118.887 119.950 0.062 0.000 2.578 421 F HA 0.798 5.334 4.527 0.015 0.000 0.311 421 F C -1.276 174.539 175.800 0.026 0.000 1.094 421 F CA -1.260 56.768 58.000 0.047 0.000 0.923 421 F CB 1.224 40.249 39.000 0.041 0.000 1.230 421 F HN 0.095 nan 8.300 nan 0.000 0.450 422 V N 4.199 124.216 119.914 0.173 0.000 2.487 422 V HA 0.424 4.553 4.120 0.015 0.000 0.298 422 V C -0.125 175.992 176.094 0.038 0.000 1.028 422 V CA -0.776 61.555 62.300 0.052 0.000 0.860 422 V CB 1.693 33.517 31.823 0.001 0.000 0.991 422 V HN 0.742 nan 8.190 nan 0.000 0.427 423 I N 4.870 125.480 120.570 0.067 0.000 2.301 423 I HA 0.309 4.488 4.170 0.015 0.000 0.292 423 I C -0.292 175.781 176.117 -0.074 0.000 1.046 423 I CA -0.485 60.838 61.300 0.038 0.000 1.282 423 I CB 1.417 39.492 38.000 0.126 0.000 1.409 423 I HN 0.289 nan 8.210 nan 0.000 0.484 424 V N 5.481 125.262 119.914 -0.221 0.000 2.334 424 V HA 0.126 4.255 4.120 0.015 0.000 0.267 424 V C 0.104 176.056 176.094 -0.238 0.000 1.040 424 V CA -0.456 61.675 62.300 -0.281 0.000 0.866 424 V CB 1.145 32.675 31.823 -0.489 0.000 1.019 424 V HN 0.613 nan 8.190 nan 0.000 0.468 425 D N 3.859 124.097 120.400 -0.270 0.000 2.352 425 D HA 0.140 4.789 4.640 0.015 0.000 0.245 425 D C 0.649 176.751 176.300 -0.330 0.000 1.224 425 D CA -0.240 53.490 54.000 -0.451 0.000 0.879 425 D CB 1.251 41.954 40.800 -0.162 0.000 1.057 425 D HN 0.599 nan 8.370 nan 0.000 0.491 426 C N 4.565 123.684 119.300 -0.301 0.000 2.613 426 C HA 0.194 4.663 4.460 0.015 0.000 0.273 426 C C 1.297 176.176 174.990 -0.185 0.000 1.304 426 C CA -0.438 58.490 59.018 -0.150 0.000 1.702 426 C CB -1.353 26.360 27.740 -0.045 0.000 1.792 426 C HN 0.413 nan 8.230 nan 0.000 0.588 427 R N -0.032 120.302 120.500 -0.276 0.000 2.583 427 R HA 0.328 4.677 4.340 0.015 0.000 0.268 427 R C -0.597 175.497 176.300 -0.342 0.000 1.101 427 R CA -0.335 55.534 56.100 -0.385 0.000 1.180 427 R CB 0.327 30.425 30.300 -0.337 0.000 1.128 427 R HN 0.239 nan 8.270 nan 0.000 0.568 428 Y N 0.594 120.657 120.300 -0.395 0.000 2.379 428 Y HA 0.101 4.658 4.550 0.013 0.000 0.337 428 Y C -1.331 174.162 175.900 -0.678 0.000 1.238 428 Y CA -2.511 55.209 58.100 -0.633 0.000 1.405 428 Y CB -0.252 37.915 38.460 -0.489 0.000 1.310 428 Y HN 0.461 nan 8.280 nan 0.000 0.569 429 P HA -0.269 nan 4.420 nan 0.000 0.218 429 P C 1.273 178.492 177.300 -0.136 0.000 1.154 429 P CA 2.354 65.267 63.100 -0.311 0.000 0.872 429 P CB -0.207 31.310 31.700 -0.306 0.000 0.790 430 Y N -0.294 119.914 120.300 -0.154 0.000 2.224 430 Y HA -0.100 4.458 4.550 0.013 0.000 0.289 430 Y C 1.859 177.572 175.900 -0.312 0.000 1.146 430 Y CA 1.004 58.973 58.100 -0.218 0.000 1.182 430 Y CB -1.703 36.621 38.460 -0.227 0.000 0.983 430 Y HN 0.036 nan 8.280 nan 0.000 0.524 431 E N -0.323 119.430 120.200 -0.744 0.000 2.072 431 E HA -0.196 4.163 4.350 0.015 0.000 0.191 431 E C 1.857 178.272 176.600 -0.308 0.000 0.985 431 E CA 1.340 57.414 56.400 -0.543 0.000 0.801 431 E CB -0.475 28.876 29.700 -0.583 0.000 0.750 431 E HN 0.632 nan 8.360 nan 0.000 0.452 432 Y N 2.084 122.164 120.300 -0.368 0.000 2.145 432 Y HA -0.201 4.357 4.550 0.014 0.000 0.286 432 Y C 1.898 177.749 175.900 -0.083 0.000 1.145 432 Y CA 1.778 59.725 58.100 -0.254 0.000 1.148 432 Y CB 0.058 38.339 38.460 -0.299 0.000 0.981 432 Y HN -0.053 nan 8.280 nan 0.000 0.507 433 E N -0.665 119.537 120.200 0.002 0.000 2.204 433 E HA -0.135 4.224 4.350 0.015 0.000 0.195 433 E C 2.090 178.619 176.600 -0.118 0.000 0.990 433 E CA 0.895 57.284 56.400 -0.019 0.000 0.821 433 E CB -0.396 29.324 29.700 0.033 0.000 0.750 433 E HN 0.614 nan 8.360 nan 0.000 0.477 434 G N 0.055 108.738 108.800 -0.194 0.000 2.920 434 G HA2 0.262 4.231 3.960 0.015 0.000 0.208 434 G HA3 0.262 4.231 3.960 0.015 0.000 0.208 434 G C 0.370 175.133 174.900 -0.229 0.000 1.159 434 G CA 0.320 45.288 45.100 -0.220 0.000 0.784 434 G HN 0.328 nan 8.290 nan 0.000 0.535 435 G N 0.573 109.190 108.800 -0.305 0.000 2.177 435 G HA2 0.381 4.350 3.960 0.015 0.000 0.202 435 G HA3 0.381 4.350 3.960 0.015 0.000 0.202 435 G C -0.927 173.551 174.900 -0.705 0.000 1.581 435 G CA -0.513 44.360 45.100 -0.378 0.000 0.983 435 G HN 0.717 nan 8.290 nan 0.000 0.689 436 H N 1.063 119.801 119.070 -0.553 0.000 2.949 436 H HA 0.688 5.253 4.556 0.015 0.000 0.356 436 H C -0.451 174.852 175.328 -0.042 0.000 1.212 436 H CA -1.185 54.530 56.048 -0.555 0.000 1.136 436 H CB 1.784 31.073 29.762 -0.787 0.000 1.869 436 H HN 0.409 nan 8.280 nan 0.000 0.556 437 I N 1.734 122.461 120.570 0.262 0.000 2.588 437 I HA 0.036 4.215 4.170 0.015 0.000 0.283 437 I C 0.638 176.918 176.117 0.272 0.000 1.119 437 I CA -0.205 61.258 61.300 0.272 0.000 1.419 437 I CB 0.509 38.508 38.000 -0.002 0.000 1.394 437 I HN 0.277 nan 8.210 nan 0.000 0.562 438 K N 4.009 124.561 120.400 0.253 0.000 2.484 438 K HA 0.019 4.348 4.320 0.015 0.000 0.280 438 K C 0.976 177.697 176.600 0.201 0.000 1.013 438 K CA 1.155 57.567 56.287 0.207 0.000 1.029 438 K CB 0.230 32.827 32.500 0.161 0.000 0.902 438 K HN 1.002 nan 8.250 nan 0.000 0.481 439 T N -2.009 112.648 114.554 0.171 0.000 6.412 439 T HA -0.244 4.115 4.350 0.015 0.000 0.279 439 T C 0.236 174.994 174.700 0.097 0.000 2.177 439 T CA 0.551 62.715 62.100 0.107 0.000 3.599 439 T CB -1.726 67.170 68.868 0.047 0.000 1.259 439 T HN 0.745 nan 8.240 nan 0.000 1.146 440 A N 1.044 123.956 122.820 0.153 0.000 2.477 440 A HA 0.615 4.944 4.320 0.015 0.000 0.246 440 A C 0.532 178.155 177.584 0.065 0.000 1.078 440 A CA 0.140 52.254 52.037 0.129 0.000 0.770 440 A CB 0.586 19.721 19.000 0.225 0.000 1.011 440 A HN 1.162 nan 8.150 nan 0.000 0.494 441 V N 3.551 123.400 119.914 -0.108 0.000 2.427 441 V HA 0.201 4.330 4.120 0.015 0.000 0.286 441 V C 0.628 176.429 176.094 -0.489 0.000 1.034 441 V CA -0.792 61.295 62.300 -0.355 0.000 0.893 441 V CB 1.420 32.888 31.823 -0.591 0.000 0.982 441 V HN 0.958 nan 8.190 nan 0.000 0.452 442 N N 4.557 122.763 118.700 -0.824 0.000 2.402 442 N HA 0.365 5.114 4.740 0.015 0.000 0.252 442 N C -0.888 174.299 175.510 -0.538 0.000 1.118 442 N CA -0.305 52.213 53.050 -0.887 0.000 0.945 442 N CB 0.441 38.034 38.487 -1.491 0.000 1.147 442 N HN 0.611 nan 8.380 nan 0.000 0.495 443 L N 6.422 127.433 121.223 -0.353 0.000 2.594 443 L HA 0.330 4.679 4.340 0.015 0.000 0.245 443 L C -1.616 175.214 176.870 -0.066 0.000 1.460 443 L CA -1.203 53.520 54.840 -0.194 0.000 0.865 443 L CB 1.499 43.457 42.059 -0.168 0.000 1.131 443 L HN 0.445 nan 8.230 nan 0.000 0.506 444 P HA -0.059 nan 4.420 nan 0.000 0.222 444 P C 0.470 177.868 177.300 0.163 0.000 1.153 444 P CA 0.741 63.908 63.100 0.113 0.000 0.798 444 P CB 0.681 32.523 31.700 0.236 0.000 0.796 445 L N 0.465 121.770 121.223 0.136 0.000 2.312 445 L HA 0.217 4.566 4.340 0.015 0.000 0.281 445 L C 1.870 178.721 176.870 -0.031 0.000 1.070 445 L CA -0.534 54.332 54.840 0.043 0.000 0.805 445 L CB 0.881 42.960 42.059 0.033 0.000 1.174 445 L HN -0.172 nan 8.230 nan 0.000 0.434 446 E N 2.417 122.513 120.200 -0.173 0.000 2.085 446 E HA -0.248 4.111 4.350 0.015 0.000 0.194 446 E C 1.940 178.503 176.600 -0.062 0.000 0.994 446 E CA 1.584 57.763 56.400 -0.369 0.000 0.801 446 E CB 0.023 29.121 29.700 -1.003 0.000 0.743 446 E HN 0.587 nan 8.360 nan 0.000 0.453 447 R N 0.833 121.313 120.500 -0.032 0.000 2.148 447 R HA -0.108 4.241 4.340 0.015 0.000 0.227 447 R C 1.153 177.512 176.300 0.100 0.000 1.103 447 R CA 1.502 57.645 56.100 0.072 0.000 0.983 447 R CB -0.143 30.173 30.300 0.027 0.000 0.874 447 R HN 0.066 nan 8.270 nan 0.000 0.451 448 D N 1.366 121.810 120.400 0.074 0.000 2.213 448 D HA 0.035 4.684 4.640 0.015 0.000 0.205 448 D C 1.943 178.318 176.300 0.125 0.000 0.961 448 D CA 1.379 55.428 54.000 0.082 0.000 0.853 448 D CB 0.000 40.825 40.800 0.041 0.000 0.967 448 D HN 0.379 nan 8.370 nan 0.000 0.496 449 A N 0.950 123.854 122.820 0.140 0.000 1.930 449 A HA -0.167 4.162 4.320 0.015 0.000 0.217 449 A C 2.085 179.827 177.584 0.263 0.000 1.175 449 A CA 1.335 53.491 52.037 0.198 0.000 0.627 449 A CB -0.411 18.729 19.000 0.232 0.000 0.815 449 A HN 0.181 nan 8.150 nan 0.000 0.443 450 E N -0.563 119.815 120.200 0.298 0.000 2.152 450 E HA -0.122 4.237 4.350 0.015 0.000 0.192 450 E C 2.159 178.863 176.600 0.173 0.000 0.983 450 E CA 1.027 57.581 56.400 0.256 0.000 0.818 450 E CB -0.074 29.812 29.700 0.310 0.000 0.758 450 E HN 0.560 nan 8.360 nan 0.000 0.467 451 S N -0.450 115.349 115.700 0.165 0.000 2.357 451 S HA -0.138 4.341 4.470 0.015 0.000 0.221 451 S C 1.685 176.363 174.600 0.130 0.000 1.031 451 S CA 0.902 59.176 58.200 0.124 0.000 0.982 451 S CB -0.394 62.874 63.200 0.114 0.000 0.853 451 S HN 0.441 nan 8.310 nan 0.000 0.458 452 F N 1.455 121.418 119.950 0.021 0.000 2.146 452 F HA 0.097 4.633 4.527 0.015 0.000 0.298 452 F C 1.774 177.578 175.800 0.007 0.000 1.096 452 F CA 1.415 59.414 58.000 -0.001 0.000 1.275 452 F CB -0.049 38.937 39.000 -0.023 0.000 1.008 452 F HN 0.195 nan 8.300 nan 0.000 0.480 453 L N -0.751 120.565 121.223 0.155 0.000 2.168 453 L HA -0.024 4.325 4.340 0.015 0.000 0.203 453 L C 1.749 178.729 176.870 0.184 0.000 1.078 453 L CA 0.708 55.609 54.840 0.103 0.000 0.780 453 L CB -0.258 41.826 42.059 0.041 0.000 0.939 453 L HN 0.119 nan 8.230 nan 0.000 0.451 454 L N -0.476 120.819 121.223 0.120 0.000 2.664 454 L HA 0.061 4.409 4.340 0.015 0.000 0.233 454 L C 2.240 179.067 176.870 -0.073 0.000 1.113 454 L CA 0.064 54.925 54.840 0.036 0.000 0.896 454 L CB 0.056 42.175 42.059 0.100 0.000 1.163 454 L HN 0.184 nan 8.230 nan 0.000 0.497 455 K N -0.527 119.840 120.400 -0.055 0.000 2.116 455 K HA 0.001 4.330 4.320 0.015 0.000 0.203 455 K C 0.918 177.443 176.600 -0.125 0.000 1.052 455 K CA 0.932 57.178 56.287 -0.068 0.000 0.952 455 K CB 0.158 32.640 32.500 -0.030 0.000 0.729 455 K HN 0.016 nan 8.250 nan 0.000 0.446 456 S N 1.777 117.381 115.700 -0.160 0.000 2.383 456 S HA 0.396 4.875 4.470 0.015 0.000 0.196 456 S C -2.759 171.702 174.600 -0.232 0.000 1.364 456 S CA -1.618 56.469 58.200 -0.189 0.000 1.212 456 S CB 0.827 63.937 63.200 -0.151 0.000 1.171 456 S HN 0.082 nan 8.310 nan 0.000 0.456 457 P HA 0.207 nan 4.420 nan 0.000 0.268 457 P C -0.679 176.496 177.300 -0.209 0.000 1.205 457 P CA -0.329 62.559 63.100 -0.354 0.000 0.771 457 P CB 0.289 31.456 31.700 -0.888 0.000 0.858 458 I N 2.232 122.769 120.570 -0.055 0.000 2.372 458 I HA 0.208 4.387 4.170 0.015 0.000 0.298 458 I C 0.839 176.937 176.117 -0.031 0.000 1.137 458 I CA 0.408 61.701 61.300 -0.011 0.000 1.314 458 I CB -0.484 37.572 38.000 0.094 0.000 1.444 458 I HN 0.298 nan 8.210 nan 0.000 0.541 459 A N 8.932 131.718 122.820 -0.057 0.000 2.302 459 A HA 0.779 5.108 4.320 0.015 0.000 0.285 459 A C -1.904 175.673 177.584 -0.012 0.000 1.105 459 A CA -1.075 50.938 52.037 -0.039 0.000 0.816 459 A CB -0.093 18.882 19.000 -0.041 0.000 1.067 459 A HN 0.531 nan 8.150 nan 0.000 0.489 466 R N 0.625 121.155 120.500 0.051 0.000 2.486 466 R HA 0.587 4.936 4.340 0.015 0.000 0.286 466 R C -0.726 175.630 176.300 0.092 0.000 0.999 466 R CA -0.912 55.220 56.100 0.053 0.000 0.993 466 R CB 1.366 31.695 30.300 0.049 0.000 1.084 466 R HN 0.165 nan 8.270 nan 0.000 0.487 467 V N 4.357 124.331 119.914 0.100 0.000 2.448 467 V HA 0.462 4.591 4.120 0.015 0.000 0.295 467 V C -0.130 176.084 176.094 0.200 0.000 1.025 467 V CA -0.577 61.822 62.300 0.165 0.000 0.859 467 V CB 1.492 33.420 31.823 0.174 0.000 0.988 467 V HN 0.597 nan 8.190 nan 0.000 0.431 468 I N 5.327 126.039 120.570 0.236 0.000 2.608 468 I HA 0.537 4.715 4.170 0.015 0.000 0.295 468 I C -0.855 175.385 176.117 0.205 0.000 1.049 468 I CA -0.644 60.797 61.300 0.234 0.000 1.063 468 I CB 2.288 40.422 38.000 0.224 0.000 1.248 468 I HN 0.326 nan 8.210 nan 0.000 0.424 469 L N 5.975 127.284 121.223 0.143 0.000 2.346 469 L HA 0.584 4.933 4.340 0.015 0.000 0.276 469 L C -0.952 175.904 176.870 -0.023 0.000 1.006 469 L CA -0.872 53.933 54.840 -0.060 0.000 0.817 469 L CB 2.143 44.055 42.059 -0.245 0.000 1.272 469 L HN 0.340 nan 8.230 nan 0.000 0.421 470 I N 2.822 123.298 120.570 -0.156 0.000 2.410 470 I HA 0.387 4.566 4.170 0.015 0.000 0.286 470 I C -0.556 175.450 176.117 -0.184 0.000 1.009 470 I CA -0.293 60.986 61.300 -0.035 0.000 1.111 470 I CB 1.324 39.321 38.000 -0.004 0.000 1.262 470 I HN 0.324 nan 8.210 nan 0.000 0.443 471 F N 5.418 125.397 119.950 0.049 0.000 2.422 471 F HA 0.578 5.115 4.527 0.016 0.000 0.333 471 F C 0.622 176.464 175.800 0.070 0.000 1.095 471 F CA -0.211 57.796 58.000 0.013 0.000 1.038 471 F CB 1.278 40.254 39.000 -0.041 0.000 1.156 471 F HN 0.659 nan 8.300 nan 0.000 0.483 475 F N 1.014 121.068 119.950 0.173 0.000 2.041 475 F HA 0.330 4.865 4.527 0.013 0.000 0.209 475 F C 0.139 176.036 175.800 0.160 0.000 1.271 475 F CA 0.450 58.541 58.000 0.152 0.000 1.276 475 F CB 1.329 40.409 39.000 0.134 0.000 1.887 475 F HN 0.010 nan 8.300 nan 0.000 0.164 476 S N 0.600 116.191 115.700 -0.182 0.000 2.592 476 S HA 0.332 4.811 4.470 0.015 0.000 0.243 476 S C -0.247 174.391 174.600 0.064 0.000 1.160 476 S CA -0.466 57.626 58.200 -0.179 0.000 1.145 476 S CB 0.239 63.156 63.200 -0.473 0.000 0.909 476 S HN 0.332 nan 8.310 nan 0.000 0.487 477 S N 0.853 116.631 115.700 0.130 0.000 2.632 477 S HA 0.309 4.787 4.470 0.015 0.000 0.267 477 S C 1.061 175.738 174.600 0.129 0.000 1.193 477 S CA -0.338 57.947 58.200 0.141 0.000 1.003 477 S CB 0.573 63.852 63.200 0.131 0.000 1.073 477 S HN 0.463 nan 8.310 nan 0.000 0.553 478 E N 0.482 120.751 120.200 0.116 0.000 2.447 478 E HA 0.101 4.460 4.350 0.015 0.000 0.195 478 E C 2.017 178.633 176.600 0.026 0.000 1.028 478 E CA 0.183 56.638 56.400 0.092 0.000 0.876 478 E CB -0.102 29.669 29.700 0.119 0.000 0.885 478 E HN 0.490 nan 8.360 nan 0.000 0.500 479 R N 0.365 120.882 120.500 0.028 0.000 2.091 479 R HA -0.092 4.257 4.340 0.015 0.000 0.238 479 R C 2.389 178.674 176.300 -0.026 0.000 1.136 479 R CA 1.468 57.570 56.100 0.004 0.000 0.959 479 R CB -0.497 29.791 30.300 -0.020 0.000 0.856 479 R HN 0.156 nan 8.270 nan 0.000 0.437 480 G N 1.508 110.296 108.800 -0.020 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 -0.946 173.865 174.900 -0.149 0.000 1.188 480 G CA 0.370 45.461 45.100 -0.015 0.000 0.783 480 G HN 0.236 nan 8.290 nan 0.000 0.537 481 P HA -0.056 nan 4.420 nan 0.000 0.216 481 P C 1.883 178.999 177.300 -0.306 0.000 1.150 481 P CA 1.087 63.972 63.100 -0.359 0.000 0.837 481 P CB -0.009 31.323 31.700 -0.613 0.000 0.786 482 R N -1.231 119.152 120.500 -0.196 0.000 2.092 482 R HA -0.086 4.263 4.340 0.015 0.000 0.231 482 R C 2.112 178.345 176.300 -0.112 0.000 1.119 482 R CA 1.392 57.424 56.100 -0.112 0.000 0.970 482 R CB -0.590 29.681 30.300 -0.048 0.000 0.864 482 R HN 0.046 nan 8.270 nan 0.000 0.440 483 M N -0.334 119.161 119.600 -0.174 0.000 2.200 483 M HA -0.107 4.382 4.480 0.015 0.000 0.265 483 M C 2.180 178.177 176.300 -0.506 0.000 1.066 483 M CA 1.320 56.514 55.300 -0.177 0.000 1.127 483 M CB -0.507 32.050 32.600 -0.073 0.000 1.379 483 M HN 0.279 nan 8.290 nan 0.000 0.420 484 C N 0.359 119.120 119.300 -0.897 0.000 2.429 484 C HA -0.117 4.352 4.460 0.015 0.000 0.277 484 C C 2.739 177.463 174.990 -0.443 0.000 1.262 484 C CA 1.163 59.514 59.018 -1.113 0.000 1.733 484 C CB -0.905 26.355 27.740 -0.800 0.000 2.010 484 C HN 0.574 nan 8.230 nan 0.000 0.483 485 R N -0.947 119.401 120.500 -0.255 0.000 2.092 485 R HA -0.069 4.280 4.340 0.015 0.000 0.231 485 R C 2.097 178.378 176.300 -0.030 0.000 1.119 485 R CA 1.708 57.747 56.100 -0.103 0.000 0.970 485 R CB -0.652 29.614 30.300 -0.056 0.000 0.864 485 R HN 0.647 nan 8.270 nan 0.000 0.440 486 F N 1.682 121.549 119.950 -0.139 0.000 2.102 486 F HA -0.170 4.366 4.527 0.015 0.000 0.298 486 F C 1.981 177.761 175.800 -0.034 0.000 1.105 486 F CA 1.268 59.225 58.000 -0.072 0.000 1.239 486 F CB -0.084 38.878 39.000 -0.063 0.000 0.991 486 F HN -0.159 nan 8.300 nan 0.000 0.474 487 I N 0.552 121.057 120.570 -0.109 0.000 2.286 487 I HA -0.241 3.938 4.170 0.015 0.000 0.248 487 I C 2.453 178.521 176.117 -0.081 0.000 1.115 487 I CA 1.224 62.469 61.300 -0.091 0.000 1.392 487 I CB -1.341 36.748 38.000 0.149 0.000 1.065 487 I HN 0.182 nan 8.210 nan 0.000 0.418 488 R N 1.431 121.887 120.500 -0.074 0.000 2.075 488 R HA -0.173 4.176 4.340 0.015 0.000 0.232 488 R C 2.185 178.443 176.300 -0.070 0.000 1.126 488 R CA 1.710 57.787 56.100 -0.038 0.000 0.963 488 R CB -0.645 29.638 30.300 -0.029 0.000 0.858 488 R HN 0.449 nan 8.270 nan 0.000 0.435 489 E N -0.316 119.811 120.200 -0.121 0.000 2.077 489 E HA -0.203 4.156 4.350 0.015 0.000 0.193 489 E C 1.531 178.031 176.600 -0.166 0.000 0.989 489 E CA 0.984 57.311 56.400 -0.122 0.000 0.800 489 E CB 0.075 29.702 29.700 -0.121 0.000 0.746 489 E HN 0.141 nan 8.360 nan 0.000 0.452 490 R N 0.655 120.975 120.500 -0.299 0.000 2.153 490 R HA -0.053 4.296 4.340 0.015 0.000 0.218 490 R C 1.859 178.107 176.300 -0.088 0.000 1.072 490 R CA 0.990 56.938 56.100 -0.254 0.000 0.990 490 R CB -0.629 29.403 30.300 -0.446 0.000 0.889 490 R HN 0.282 nan 8.270 nan 0.000 0.452 491 D N 0.648 121.023 120.400 -0.042 0.000 2.149 491 D HA -0.086 4.563 4.640 0.015 0.000 0.201 491 D C 1.783 178.065 176.300 -0.029 0.000 0.972 491 D CA 0.815 54.835 54.000 0.034 0.000 0.835 491 D CB 0.258 41.106 40.800 0.079 0.000 0.966 491 D HN -0.058 nan 8.370 nan 0.000 0.476 492 R N 0.260 120.738 120.500 -0.037 0.000 2.092 492 R HA 0.051 4.400 4.340 0.015 0.000 0.231 492 R C 2.146 178.439 176.300 -0.013 0.000 1.119 492 R CA 0.995 57.083 56.100 -0.020 0.000 0.970 492 R CB -0.713 29.597 30.300 0.017 0.000 0.864 492 R HN 0.167 nan 8.270 nan 0.000 0.440 493 A N 0.924 123.730 122.820 -0.022 0.000 1.969 493 A HA -0.094 4.235 4.320 0.015 0.000 0.218 493 A C 2.082 179.663 177.584 -0.005 0.000 1.169 493 A CA 1.561 53.589 52.037 -0.015 0.000 0.635 493 A CB -0.327 18.656 19.000 -0.029 0.000 0.810 493 A HN 0.213 nan 8.150 nan 0.000 0.445 494 V N -3.083 116.834 119.914 0.005 0.000 3.649 494 V HA 0.232 4.361 4.120 0.015 0.000 0.275 494 V C 0.142 176.233 176.094 -0.005 0.000 1.281 494 V CA -0.126 62.195 62.300 0.036 0.000 1.143 494 V CB -0.931 30.961 31.823 0.115 0.000 0.892 494 V HN 0.389 nan 8.190 nan 0.000 0.441 495 N N 0.486 119.145 118.700 -0.068 0.000 2.469 495 N HA 0.419 5.167 4.740 0.015 0.000 0.286 495 N C -1.455 174.007 175.510 -0.080 0.000 1.275 495 N CA -0.564 52.399 53.050 -0.145 0.000 0.790 495 N CB 2.018 40.341 38.487 -0.274 0.000 1.446 495 N HN 0.244 nan 8.380 nan 0.000 0.501 496 D N 0.959 121.304 120.400 -0.093 0.000 2.232 496 D HA 0.096 4.744 4.640 0.015 0.000 0.242 496 D C -0.334 175.950 176.300 -0.026 0.000 1.093 496 D CA -0.059 53.923 54.000 -0.031 0.000 0.845 496 D CB 1.034 41.811 40.800 -0.037 0.000 1.124 496 D HN 0.364 nan 8.370 nan 0.000 0.467 497 Y N 4.225 124.482 120.300 -0.071 0.000 2.717 497 Y HA 0.023 4.582 4.550 0.015 0.000 0.330 497 Y C -1.031 174.839 175.900 -0.051 0.000 1.217 497 Y CA -0.523 57.542 58.100 -0.060 0.000 1.506 497 Y CB 0.786 39.234 38.460 -0.020 0.000 1.268 497 Y HN 0.281 nan 8.280 nan 0.000 0.561 498 P HA 0.163 nan 4.420 nan 0.000 0.269 498 P C -0.620 176.330 177.300 -0.583 0.000 1.478 498 P CA -0.085 62.439 63.100 -0.961 0.000 1.045 498 P CB 0.385 31.375 31.700 -1.185 0.000 1.512 499 S N 0.815 116.284 115.700 -0.386 0.000 2.552 499 S HA 0.249 4.728 4.470 0.015 0.000 0.289 499 S C 0.267 174.632 174.600 -0.392 0.000 1.304 499 S CA 0.348 58.335 58.200 -0.355 0.000 1.063 499 S CB 0.137 63.158 63.200 -0.297 0.000 0.848 499 S HN 0.153 nan 8.310 nan 0.000 0.499 500 L N 1.860 122.840 121.223 -0.404 0.000 2.424 500 L HA 0.390 4.739 4.340 0.015 0.000 0.258 500 L C -0.319 176.306 176.870 -0.409 0.000 0.995 500 L CA -0.810 53.797 54.840 -0.387 0.000 0.821 500 L CB 1.409 43.311 42.059 -0.263 0.000 1.383 500 L HN 0.591 nan 8.230 nan 0.000 0.410 501 Y N 0.034 120.151 120.300 -0.305 0.000 2.365 501 Y HA 0.035 4.594 4.550 0.014 0.000 0.293 501 Y C 0.207 175.643 175.900 -0.773 0.000 1.119 501 Y CA 0.532 58.297 58.100 -0.559 0.000 1.203 501 Y CB 0.141 38.181 38.460 -0.701 0.000 1.026 501 Y HN 0.306 nan 8.280 nan 0.000 0.549 502 Y N 0.486 120.839 120.300 0.089 0.000 2.584 502 Y HA 0.334 4.893 4.550 0.015 0.000 0.358 502 Y C -1.907 173.979 175.900 -0.023 0.000 1.028 502 Y CA -3.441 54.689 58.100 0.051 0.000 1.148 502 Y CB 0.476 38.999 38.460 0.104 0.000 1.126 502 Y HN -0.055 nan 8.280 nan 0.000 0.658 503 P HA -0.092 nan 4.420 nan 0.000 0.231 503 P C 0.073 177.276 177.300 -0.161 0.000 1.168 503 P CA 0.880 63.901 63.100 -0.131 0.000 0.779 503 P CB 0.898 32.461 31.700 -0.227 0.000 0.844 504 E N 0.463 120.613 120.200 -0.084 0.000 2.149 504 E HA 0.423 4.782 4.350 0.015 0.000 0.255 504 E C -0.795 175.805 176.600 -0.001 0.000 0.888 504 E CA -0.378 55.939 56.400 -0.138 0.000 0.742 504 E CB 0.480 30.105 29.700 -0.124 0.000 1.164 504 E HN 0.007 nan 8.360 nan 0.000 0.422 505 M N 3.516 123.094 119.600 -0.036 0.000 2.395 505 M HA 0.429 4.917 4.480 0.015 0.000 0.307 505 M C -1.375 174.860 176.300 -0.109 0.000 1.091 505 M CA -0.732 54.616 55.300 0.081 0.000 0.919 505 M CB 1.725 34.483 32.600 0.263 0.000 1.662 505 M HN 0.399 nan 8.290 nan 0.000 0.440 506 Y N 1.784 122.186 120.300 0.171 0.000 2.633 506 Y HA 0.688 5.247 4.550 0.014 0.000 0.339 506 Y C -0.309 175.606 175.900 0.025 0.000 1.045 506 Y CA -1.168 56.959 58.100 0.044 0.000 1.098 506 Y CB 1.658 40.120 38.460 0.002 0.000 1.296 506 Y HN 0.397 nan 8.280 nan 0.000 0.494 507 I N 2.505 123.084 120.570 0.015 0.000 2.509 507 I HA 0.224 4.403 4.170 0.015 0.000 0.293 507 I C -0.899 175.192 176.117 -0.044 0.000 1.020 507 I CA -0.852 60.367 61.300 -0.136 0.000 1.088 507 I CB 1.602 39.187 38.000 -0.692 0.000 1.267 507 I HN 0.402 nan 8.210 nan 0.000 0.430 508 L N 6.397 127.657 121.223 0.062 0.000 2.315 508 L HA 0.256 4.605 4.340 0.015 0.000 0.283 508 L C 0.327 177.288 176.870 0.151 0.000 1.089 508 L CA -0.250 54.633 54.840 0.072 0.000 0.833 508 L CB 0.173 42.226 42.059 -0.011 0.000 1.170 508 L HN 0.456 nan 8.230 nan 0.000 0.442 509 K N 4.660 125.188 120.400 0.213 0.000 2.436 509 K HA 0.423 4.752 4.320 0.015 0.000 0.282 509 K C 1.069 177.730 176.600 0.102 0.000 1.044 509 K CA 1.088 57.512 56.287 0.228 0.000 1.028 509 K CB -0.012 32.590 32.500 0.171 0.000 0.919 509 K HN 0.867 nan 8.250 nan 0.000 0.474 510 G N 2.657 111.463 108.800 0.011 0.000 2.176 510 G HA2 -0.228 3.741 3.960 0.015 0.000 0.253 510 G HA3 -0.228 3.741 3.960 0.015 0.000 0.253 510 G C 0.940 175.950 174.900 0.183 0.000 0.979 510 G CA 0.231 45.334 45.100 0.005 0.000 0.641 510 G HN 1.440 nan 8.290 nan 0.000 0.530 511 G N -0.486 108.415 108.800 0.169 0.000 2.582 511 G HA2 -0.222 3.747 3.960 0.015 0.000 0.288 511 G HA3 -0.222 3.747 3.960 0.015 0.000 0.288 511 G C 0.649 175.669 174.900 0.199 0.000 1.247 511 G CA 1.197 46.440 45.100 0.239 0.000 0.972 511 G HN 1.481 nan 8.290 nan 0.000 0.557 512 Y N 1.624 122.026 120.300 0.170 0.000 2.395 512 Y HA 0.121 4.679 4.550 0.014 0.000 0.293 512 Y C 2.913 178.824 175.900 0.018 0.000 1.123 512 Y CA 2.266 60.435 58.100 0.114 0.000 1.227 512 Y CB -0.195 38.384 38.460 0.198 0.000 1.012 512 Y HN 0.566 nan 8.280 nan 0.000 0.552 513 K N -0.053 120.326 120.400 -0.036 0.000 2.103 513 K HA -0.174 4.154 4.320 0.015 0.000 0.207 513 K C 1.500 178.005 176.600 -0.158 0.000 1.048 513 K CA 1.752 57.862 56.287 -0.295 0.000 0.930 513 K CB 0.078 32.583 32.500 0.007 0.000 0.716 513 K HN 0.246 nan 8.250 nan 0.000 0.444 514 E N -0.710 119.513 120.200 0.039 0.000 2.364 514 E HA -0.055 4.304 4.350 0.015 0.000 0.196 514 E C 1.504 178.090 176.600 -0.023 0.000 0.990 514 E CA 0.265 56.688 56.400 0.038 0.000 0.886 514 E CB -0.013 29.775 29.700 0.147 0.000 0.866 514 E HN 0.264 nan 8.360 nan 0.000 0.493 515 F N 0.702 120.561 119.950 -0.153 0.000 2.149 515 F HA -0.115 4.420 4.527 0.014 0.000 0.294 515 F C 2.097 177.782 175.800 -0.191 0.000 1.095 515 F CA 0.788 58.703 58.000 -0.141 0.000 1.276 515 F CB -0.261 38.659 39.000 -0.134 0.000 1.023 515 F HN -0.036 nan 8.300 nan 0.000 0.480 516 F N 2.968 122.642 119.950 -0.461 0.000 2.065 516 F HA -0.115 4.421 4.527 0.015 0.000 0.298 516 F C -0.748 174.842 175.800 -0.349 0.000 1.112 516 F CA 1.433 59.132 58.000 -0.502 0.000 1.212 516 F CB -1.929 36.576 39.000 -0.826 0.000 0.975 516 F HN -0.048 nan 8.300 nan 0.000 0.476 517 P HA -0.106 nan 4.420 nan 0.000 0.237 517 P C 0.902 177.903 177.300 -0.498 0.000 1.178 517 P CA 1.101 63.864 63.100 -0.561 0.000 0.766 517 P CB 0.044 31.560 31.700 -0.307 0.000 0.876 518 Q N -0.823 118.653 119.800 -0.540 0.000 2.304 518 Q HA 0.033 4.382 4.340 0.015 0.000 0.204 518 Q C 0.600 176.026 176.000 -0.956 0.000 0.936 518 Q CA 1.120 56.523 55.803 -0.666 0.000 0.878 518 Q CB 0.189 28.571 28.738 -0.595 0.000 0.983 518 Q HN 0.547 nan 8.270 nan 0.000 0.516 519 H N 0.343 119.046 119.070 -0.612 0.000 2.429 519 H HA 0.193 4.758 4.556 0.015 0.000 0.231 519 H C -1.788 173.402 175.328 -0.230 0.000 1.416 519 H CA -1.434 54.352 56.048 -0.436 0.000 1.443 519 H CB 1.415 30.758 29.762 -0.698 0.000 1.591 519 H HN 0.091 nan 8.280 nan 0.000 0.507 520 P HA -0.114 nan 4.420 nan 0.000 0.221 520 P C 1.173 178.560 177.300 0.145 0.000 1.150 520 P CA 0.867 63.915 63.100 -0.087 0.000 0.800 520 P CB 0.679 32.174 31.700 -0.340 0.000 0.787 521 N N -1.009 117.765 118.700 0.123 0.000 2.521 521 N HA 0.005 4.754 4.740 0.015 0.000 0.188 521 N C 0.597 176.089 175.510 -0.030 0.000 1.146 521 N CA 0.252 53.325 53.050 0.039 0.000 0.893 521 N CB -0.704 37.755 38.487 -0.047 0.000 0.975 521 N HN 0.053 nan 8.380 nan 0.000 0.451 522 F N -0.778 119.275 119.950 0.172 0.000 2.641 522 F HA 0.311 4.847 4.527 0.015 0.000 0.302 522 F C 0.241 176.243 175.800 0.336 0.000 1.098 522 F CA -0.356 57.799 58.000 0.259 0.000 1.318 522 F CB 0.194 39.409 39.000 0.358 0.000 1.035 522 F HN -0.087 nan 8.300 nan 0.000 0.551 523 C N -0.105 119.436 119.300 0.401 0.000 2.561 523 C HA 0.611 5.080 4.460 0.015 0.000 0.319 523 C C -0.138 174.911 174.990 0.099 0.000 1.198 523 C CA -1.058 58.169 59.018 0.347 0.000 1.665 523 C CB 1.509 29.601 27.740 0.587 0.000 2.258 523 C HN 0.357 nan 8.230 nan 0.000 0.493 524 E N 2.836 122.941 120.200 -0.160 0.000 2.302 524 E HA 0.404 4.763 4.350 0.015 0.000 0.263 524 E C -2.622 173.589 176.600 -0.647 0.000 0.897 524 E CA -1.196 55.013 56.400 -0.318 0.000 0.809 524 E CB 2.024 31.561 29.700 -0.272 0.000 1.270 524 E HN 0.473 nan 8.360 nan 0.000 0.410 525 P HA 0.082 nan 4.420 nan 0.000 0.278 525 P C -0.673 176.610 177.300 -0.029 0.000 1.266 525 P CA -0.444 62.579 63.100 -0.129 0.000 0.807 525 P CB 0.766 32.408 31.700 -0.096 0.000 1.094 526 Q N 0.875 120.719 119.800 0.074 0.000 3.159 526 Q HA 0.146 4.495 4.340 0.015 0.000 0.280 526 Q C -0.332 175.789 176.000 0.201 0.000 1.403 526 Q CA 0.665 56.621 55.803 0.256 0.000 0.957 526 Q CB -0.303 28.581 28.738 0.244 0.000 1.729 526 Q HN 0.360 nan 8.270 nan 0.000 0.551 527 D N -0.057 120.274 120.400 -0.114 0.000 2.643 527 D HA 0.276 4.925 4.640 0.015 0.000 0.283 527 D C -1.971 173.988 176.300 -0.568 0.000 1.242 527 D CA -0.589 53.242 54.000 -0.282 0.000 0.863 527 D CB 1.708 42.452 40.800 -0.093 0.000 1.382 527 D HN 0.114 nan 8.370 nan 0.000 0.444 528 Y N 1.344 121.347 120.300 -0.495 0.000 2.354 528 Y HA 0.478 5.037 4.550 0.014 0.000 0.330 528 Y C -1.436 174.414 175.900 -0.083 0.000 1.011 528 Y CA -0.861 57.084 58.100 -0.257 0.000 1.099 528 Y CB 1.118 39.403 38.460 -0.292 0.000 1.179 528 Y HN 0.334 nan 8.280 nan 0.000 0.442 529 R N 8.100 128.443 120.500 -0.262 0.000 2.320 529 R HA 0.533 4.882 4.340 0.015 0.000 0.319 529 R C -2.910 173.151 176.300 -0.399 0.000 0.969 529 R CA -1.900 53.981 56.100 -0.365 0.000 0.857 529 R CB 1.176 31.243 30.300 -0.388 0.000 1.160 529 R HN 0.449 nan 8.270 nan 0.000 0.491 530 P HA 0.007 nan 4.420 nan 0.000 0.272 530 P C 0.497 177.814 177.300 0.028 0.000 1.240 530 P CA -0.224 62.733 63.100 -0.237 0.000 0.791 530 P CB 0.699 32.280 31.700 -0.198 0.000 0.978 531 M N 1.691 121.334 119.600 0.071 0.000 2.117 531 M HA -0.148 4.341 4.480 0.015 0.000 0.262 531 M C 0.307 176.803 176.300 0.327 0.000 1.065 531 M CA 2.001 57.403 55.300 0.170 0.000 1.114 531 M CB -0.398 32.248 32.600 0.077 0.000 1.361 531 M HN 0.312 nan 8.290 nan 0.000 0.408 532 N N -0.065 118.762 118.700 0.211 0.000 2.389 532 N HA 0.007 4.756 4.740 0.015 0.000 0.237 532 N C -0.472 175.140 175.510 0.170 0.000 1.148 532 N CA -0.153 53.007 53.050 0.183 0.000 0.854 532 N CB -0.156 38.402 38.487 0.118 0.000 1.115 532 N HN 0.279 nan 8.380 nan 0.000 0.492 533 H N 1.073 120.234 119.070 0.153 0.000 2.886 533 H HA -0.017 4.548 4.556 0.015 0.000 0.329 533 H C 1.069 176.492 175.328 0.158 0.000 1.044 533 H CA 0.523 56.661 56.048 0.150 0.000 1.456 533 H CB 1.139 31.027 29.762 0.211 0.000 1.464 533 H HN 0.199 nan 8.280 nan 0.000 0.573 534 E N 4.015 124.188 120.200 -0.045 0.000 2.086 534 E HA -0.184 4.175 4.350 0.015 0.000 0.200 534 E C 1.635 178.292 176.600 0.094 0.000 1.012 534 E CA 2.074 58.478 56.400 0.007 0.000 0.812 534 E CB -0.210 29.430 29.700 -0.100 0.000 0.743 534 E HN 0.709 nan 8.360 nan 0.000 0.453 535 A N -1.429 121.539 122.820 0.247 0.000 2.238 535 A HA 0.092 4.421 4.320 0.015 0.000 0.208 535 A C 0.746 178.076 177.584 -0.424 0.000 1.177 535 A CA 0.138 52.138 52.037 -0.062 0.000 0.804 535 A CB -0.240 18.696 19.000 -0.106 0.000 0.823 535 A HN 0.271 nan 8.150 nan 0.000 0.482 536 F N -0.749 119.205 119.950 0.007 0.000 2.805 536 F HA 0.273 4.808 4.527 0.014 0.000 0.317 536 F C 1.489 177.131 175.800 -0.264 0.000 1.146 536 F CA -0.346 57.507 58.000 -0.244 0.000 1.265 536 F CB 0.471 39.206 39.000 -0.443 0.000 0.992 536 F HN 0.036 nan 8.300 nan 0.000 0.511 537 K N 0.174 120.560 120.400 -0.022 0.000 2.097 537 K HA -0.132 4.197 4.320 0.015 0.000 0.205 537 K C 1.127 177.701 176.600 -0.044 0.000 1.050 537 K CA 1.497 57.779 56.287 -0.008 0.000 0.938 537 K CB 0.001 32.499 32.500 -0.003 0.000 0.718 537 K HN 0.160 nan 8.250 nan 0.000 0.442 538 D N 0.808 121.158 120.400 -0.084 0.000 2.149 538 D HA -0.106 4.543 4.640 0.015 0.000 0.201 538 D C 1.672 177.930 176.300 -0.069 0.000 0.972 538 D CA 1.061 55.016 54.000 -0.075 0.000 0.835 538 D CB 0.038 40.786 40.800 -0.087 0.000 0.966 538 D HN 0.151 nan 8.370 nan 0.000 0.476 539 E N 0.453 120.578 120.200 -0.125 0.000 2.150 539 E HA -0.058 4.301 4.350 0.015 0.000 0.193 539 E C 2.056 178.641 176.600 -0.024 0.000 0.985 539 E CA 0.091 56.424 56.400 -0.113 0.000 0.814 539 E CB -0.118 29.434 29.700 -0.247 0.000 0.752 539 E HN 0.222 nan 8.360 nan 0.000 0.466 540 L N 0.666 121.862 121.223 -0.044 0.000 2.027 540 L HA -0.205 4.144 4.340 0.015 0.000 0.206 540 L C 1.863 178.774 176.870 0.068 0.000 1.074 540 L CA 1.540 56.502 54.840 0.203 0.000 0.745 540 L CB -0.039 42.175 42.059 0.259 0.000 0.898 540 L HN 0.004 nan 8.230 nan 0.000 0.433 541 K N -0.822 119.586 120.400 0.013 0.000 2.009 541 K HA -0.163 4.166 4.320 0.015 0.000 0.210 541 K C 1.911 178.477 176.600 -0.056 0.000 1.049 541 K CA 2.110 58.371 56.287 -0.042 0.000 0.929 541 K CB -0.500 31.969 32.500 -0.051 0.000 0.714 541 K HN 0.381 nan 8.250 nan 0.000 0.440 542 T N 0.955 115.500 114.554 -0.015 0.000 2.720 542 T HA -0.168 4.191 4.350 0.015 0.000 0.268 542 T C 1.543 176.238 174.700 -0.008 0.000 1.037 542 T CA 1.311 63.410 62.100 -0.002 0.000 1.144 542 T CB -0.307 68.584 68.868 0.039 0.000 0.864 542 T HN 0.139 nan 8.240 nan 0.000 0.444 543 F N 1.693 121.577 119.950 -0.110 0.000 2.293 543 F HA 0.094 4.630 4.527 0.014 0.000 0.297 543 F C 2.415 178.067 175.800 -0.246 0.000 1.089 543 F CA 0.631 58.525 58.000 -0.176 0.000 1.377 543 F CB -0.033 38.832 39.000 -0.224 0.000 1.051 543 F HN -0.134 nan 8.300 nan 0.000 0.511 544 R N 0.255 120.613 120.500 -0.237 0.000 2.152 544 R HA -0.087 4.262 4.340 0.015 0.000 0.232 544 R C 2.008 178.261 176.300 -0.078 0.000 1.117 544 R CA 0.994 56.982 56.100 -0.187 0.000 0.981 544 R CB -0.841 29.372 30.300 -0.145 0.000 0.870 544 R HN 0.367 nan 8.270 nan 0.000 0.451 545 L N 0.351 121.501 121.223 -0.121 0.000 2.552 545 L HA -0.046 4.303 4.340 0.015 0.000 0.227 545 L C 1.780 178.663 176.870 0.021 0.000 1.146 545 L CA 0.863 55.712 54.840 0.015 0.000 0.858 545 L CB -0.107 41.916 42.059 -0.059 0.000 0.969 545 L HN 0.032 nan 8.230 nan 0.000 0.451 546 K N -0.387 119.889 120.400 -0.206 0.000 2.361 546 K HA 0.063 4.392 4.320 0.015 0.000 0.194 546 K C 0.955 177.409 176.600 -0.243 0.000 1.032 546 K CA 0.152 56.254 56.287 -0.309 0.000 1.048 546 K CB 0.294 32.398 32.500 -0.661 0.000 0.842 546 K HN 0.322 nan 8.250 nan 0.000 0.526 547 T N -1.231 113.239 114.554 -0.140 0.000 2.868 547 T HA 0.107 4.466 4.350 0.015 0.000 0.292 547 T C 1.106 175.732 174.700 -0.123 0.000 1.028 547 T CA -0.637 61.413 62.100 -0.083 0.000 1.059 547 T CB 1.965 70.856 68.868 0.038 0.000 0.991 547 T HN 0.040 nan 8.240 nan 0.000 0.531 548 R N 0.698 121.098 120.500 -0.167 0.000 2.092 548 R HA 0.012 4.361 4.340 0.015 0.000 0.231 548 R C 0.633 176.738 176.300 -0.324 0.000 1.119 548 R CA 0.970 56.936 56.100 -0.223 0.000 0.970 548 R CB -0.301 29.875 30.300 -0.206 0.000 0.864 548 R HN 0.674 nan 8.270 nan 0.000 0.440 549 S N -1.739 113.791 115.700 -0.284 0.000 2.570 549 S HA 0.542 5.020 4.470 0.015 0.000 0.270 549 S C -1.987 172.547 174.600 -0.111 0.000 1.149 549 S CA -0.929 57.049 58.200 -0.369 0.000 0.837 549 S CB 0.867 63.934 63.200 -0.223 0.000 1.124 549 S HN 0.360 nan 8.310 nan 0.000 0.465 550 W N 0.000 121.293 121.300 -0.011 0.000 2.388 550 W HA 0.000 4.667 4.660 0.011 0.000 0.303 550 W CA 0.000 57.349 57.345 0.007 0.000 1.226 550 W CB 0.000 29.462 29.460 0.002 0.000 1.126 550 W HN 0.000 nan 8.180 nan 0.000 0.535