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 2a2k_1_A DATA FIRST_RESID 376 DATA SEQUENCE MELIGDYSKA FLLQTVDGKH QDLKYISPET MVALLTGKFS NIVDKFVIVD DATA SEQUENCE CRYPYEYEGG HIKTAVNLPL ERDAESFLLK SPIAPXXXXK RVILIFHSEF 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 0.000 176.379 176.300 0.131 0.000 1.140 376 M CA 0.000 55.355 55.300 0.091 0.000 0.988 376 M CB 0.000 32.661 32.600 0.101 0.000 1.302 377 E N 3.812 124.104 120.200 0.153 0.000 2.425 377 E HA 0.274 4.633 4.350 0.014 0.000 0.258 377 E C -1.118 175.653 176.600 0.285 0.000 1.151 377 E CA -0.235 56.278 56.400 0.188 0.000 0.958 377 E CB 0.691 30.508 29.700 0.194 0.000 0.968 377 E HN 0.718 nan 8.360 nan 0.000 0.451 378 L N 0.993 122.342 121.223 0.210 0.000 2.479 378 L HA 0.292 4.641 4.340 0.014 0.000 0.248 378 L C 1.184 178.057 176.870 0.004 0.000 1.205 378 L CA -0.859 54.053 54.840 0.120 0.000 0.817 378 L CB 0.060 42.193 42.059 0.123 0.000 1.162 378 L HN 0.582 nan 8.230 nan 0.000 0.486 379 I N -1.671 118.663 120.570 -0.394 0.000 3.378 379 I HA 0.187 4.365 4.170 0.014 0.000 0.284 379 I C 1.569 177.488 176.117 -0.330 0.000 1.157 379 I CA -0.035 60.833 61.300 -0.720 0.000 1.193 379 I CB 0.086 37.595 38.000 -0.818 0.000 1.461 379 I HN 0.670 nan 8.210 nan 0.000 0.674 380 G N 1.616 110.218 108.800 -0.331 0.000 2.545 380 G HA2 -0.327 3.642 3.960 0.014 0.000 0.222 380 G HA3 -0.327 3.642 3.960 0.014 0.000 0.222 380 G C 0.870 175.293 174.900 -0.795 0.000 1.126 380 G CA 1.326 46.196 45.100 -0.383 0.000 0.754 380 G HN 0.970 nan 8.290 nan 0.000 0.583 381 D N -1.698 118.307 120.400 -0.658 0.000 2.368 381 D HA 0.059 4.707 4.640 0.014 0.000 0.218 381 D C 0.197 176.144 176.300 -0.589 0.000 1.112 381 D CA -1.041 52.529 54.000 -0.716 0.000 0.834 381 D CB -0.568 39.981 40.800 -0.418 0.000 0.953 381 D HN 0.405 nan 8.370 nan 0.000 0.505 382 Y N 0.275 120.473 120.300 -0.170 0.000 3.721 382 Y HA -0.295 4.263 4.550 0.013 0.000 0.218 382 Y C 1.729 177.562 175.900 -0.113 0.000 1.188 382 Y CA 0.232 58.257 58.100 -0.126 0.000 1.607 382 Y CB -2.977 35.419 38.460 -0.106 0.000 1.496 382 Y HN 0.295 nan 8.280 nan 0.000 0.626 383 S N -0.961 114.705 115.700 -0.056 0.000 2.456 383 S HA 0.206 4.684 4.470 0.014 0.000 0.224 383 S C 0.676 175.250 174.600 -0.044 0.000 1.035 383 S CA 0.706 58.871 58.200 -0.057 0.000 0.940 383 S CB 0.723 63.862 63.200 -0.101 0.000 0.799 383 S HN 0.661 nan 8.310 nan 0.000 0.508 384 K N -0.674 119.687 120.400 -0.065 0.000 2.617 384 K HA 0.723 5.051 4.320 0.014 0.000 0.293 384 K C -1.205 175.353 176.600 -0.071 0.000 1.034 384 K CA -0.853 55.405 56.287 -0.049 0.000 0.884 384 K CB 0.805 33.275 32.500 -0.050 0.000 1.541 384 K HN 0.066 nan 8.250 nan 0.000 0.409 385 A N 0.707 123.517 122.820 -0.017 0.000 2.313 385 A HA 0.540 4.868 4.320 0.014 0.000 0.261 385 A C -0.724 176.860 177.584 -0.000 0.000 1.090 385 A CA -0.505 51.551 52.037 0.032 0.000 0.807 385 A CB -0.298 18.758 19.000 0.093 0.000 1.055 385 A HN 0.445 nan 8.150 nan 0.000 0.492 386 F N 0.360 120.343 119.950 0.056 0.000 2.529 386 F HA 0.132 4.667 4.527 0.014 0.000 0.365 386 F C 1.328 177.184 175.800 0.092 0.000 1.102 386 F CA 0.310 58.361 58.000 0.086 0.000 1.271 386 F CB 0.771 39.841 39.000 0.117 0.000 1.120 386 F HN 0.539 nan 8.300 nan 0.000 0.579 387 L N 3.895 125.259 121.223 0.236 0.000 2.162 387 L HA 0.139 4.487 4.340 0.014 0.000 0.205 387 L C 0.283 177.144 176.870 -0.015 0.000 1.086 387 L CA 1.376 56.256 54.840 0.068 0.000 0.778 387 L CB -0.153 41.866 42.059 -0.067 0.000 0.928 387 L HN 0.350 nan 8.230 nan 0.000 0.446 388 L N 0.309 121.515 121.223 -0.027 0.000 2.375 388 L HA 0.280 4.628 4.340 0.014 0.000 0.271 388 L C 0.206 177.059 176.870 -0.028 0.000 1.107 388 L CA -0.535 54.181 54.840 -0.205 0.000 0.806 388 L CB 0.645 42.335 42.059 -0.615 0.000 1.146 388 L HN 0.100 nan 8.230 nan 0.000 0.447 389 Q N 1.215 121.003 119.800 -0.020 0.000 2.352 389 Q HA 0.228 4.576 4.340 0.014 0.000 0.260 389 Q C -0.077 175.923 176.000 -0.000 0.000 0.976 389 Q CA -0.070 55.747 55.803 0.023 0.000 0.881 389 Q CB 1.115 29.875 28.738 0.036 0.000 1.235 389 Q HN 0.715 nan 8.270 nan 0.000 0.419 390 T N -2.003 112.572 114.554 0.034 0.000 2.942 390 T HA 0.742 5.100 4.350 0.014 0.000 0.289 390 T C -0.108 174.622 174.700 0.049 0.000 1.044 390 T CA -0.896 61.237 62.100 0.055 0.000 1.023 390 T CB 1.388 70.300 68.868 0.073 0.000 1.123 390 T HN 0.444 nan 8.240 nan 0.000 0.512 391 V N -1.634 118.324 119.914 0.073 0.000 3.074 391 V HA 0.712 4.840 4.120 0.014 0.000 0.314 391 V C -0.611 175.486 176.094 0.005 0.000 1.117 391 V CA -1.234 61.086 62.300 0.035 0.000 1.014 391 V CB 1.506 33.349 31.823 0.032 0.000 1.057 391 V HN 1.007 nan 8.190 nan 0.000 0.438 392 D N 0.719 121.083 120.400 -0.060 0.000 2.382 392 D HA 0.579 5.227 4.640 0.014 0.000 0.245 392 D C 0.203 176.288 176.300 -0.358 0.000 1.120 392 D CA 1.268 55.184 54.000 -0.140 0.000 0.890 392 D CB 1.243 41.978 40.800 -0.108 0.000 1.201 392 D HN 1.179 nan 8.370 nan 0.000 0.433 393 G N 1.996 110.431 108.800 -0.608 0.000 2.672 393 G HA2 0.212 4.181 3.960 0.014 0.000 0.292 393 G HA3 0.212 4.181 3.960 0.014 0.000 0.292 393 G C 0.307 174.828 174.900 -0.633 0.000 1.375 393 G CA -0.665 43.665 45.100 -1.283 0.000 0.890 393 G HN 0.513 nan 8.290 nan 0.000 0.476 394 K N -0.587 119.545 120.400 -0.446 0.000 2.044 394 K HA -0.128 4.200 4.320 0.014 0.000 0.210 394 K C 0.273 176.743 176.600 -0.218 0.000 1.049 394 K CA 1.004 57.132 56.287 -0.265 0.000 0.927 394 K CB -0.199 32.135 32.500 -0.276 0.000 0.713 394 K HN 0.538 nan 8.250 nan 0.000 0.443 395 H N 1.705 120.882 119.070 0.178 0.000 3.067 395 H HA 0.023 4.587 4.556 0.013 0.000 0.265 395 H C 0.816 176.262 175.328 0.196 0.000 1.234 395 H CA -0.126 56.041 56.048 0.199 0.000 1.452 395 H CB 1.315 31.219 29.762 0.237 0.000 1.527 395 H HN 0.309 nan 8.280 nan 0.000 0.486 396 Q N 1.794 121.687 119.800 0.155 0.000 2.248 396 Q HA -0.139 4.209 4.340 0.014 0.000 0.208 396 Q C 1.270 177.341 176.000 0.119 0.000 0.984 396 Q CA 1.242 57.107 55.803 0.104 0.000 0.875 396 Q CB 0.085 28.854 28.738 0.052 0.000 0.910 396 Q HN 0.763 nan 8.270 nan 0.000 0.433 397 D N -0.910 119.573 120.400 0.138 0.000 2.348 397 D HA -0.017 4.631 4.640 0.014 0.000 0.211 397 D C 0.694 177.043 176.300 0.081 0.000 0.998 397 D CA 0.033 54.090 54.000 0.097 0.000 0.873 397 D CB 0.171 41.022 40.800 0.085 0.000 0.925 397 D HN 0.161 nan 8.370 nan 0.000 0.524 398 L N 0.351 121.653 121.223 0.133 0.000 2.387 398 L HA 0.342 4.690 4.340 0.014 0.000 0.266 398 L C 0.496 177.408 176.870 0.070 0.000 1.059 398 L CA -0.950 53.917 54.840 0.045 0.000 0.801 398 L CB 1.292 43.332 42.059 -0.033 0.000 1.223 398 L HN -0.302 nan 8.230 nan 0.000 0.456 399 K N 1.624 121.978 120.400 -0.078 0.000 2.213 399 K HA 0.423 4.752 4.320 0.014 0.000 0.270 399 K C -1.255 175.414 176.600 0.116 0.000 1.002 399 K CA -0.401 55.874 56.287 -0.019 0.000 0.868 399 K CB 1.390 33.689 32.500 -0.335 0.000 1.093 399 K HN 0.245 nan 8.250 nan 0.000 0.454 400 Y N 2.168 122.538 120.300 0.117 0.000 2.446 400 Y HA 0.498 5.056 4.550 0.013 0.000 0.338 400 Y C 0.731 176.684 175.900 0.089 0.000 1.055 400 Y CA -1.077 57.102 58.100 0.130 0.000 1.101 400 Y CB 1.316 39.829 38.460 0.088 0.000 1.221 400 Y HN 0.441 nan 8.280 nan 0.000 0.460 401 I N -0.887 119.796 120.570 0.188 0.000 2.892 401 I HA 0.824 5.002 4.170 0.014 0.000 0.306 401 I C -0.300 175.859 176.117 0.069 0.000 1.078 401 I CA -1.052 60.269 61.300 0.035 0.000 1.032 401 I CB 2.299 40.199 38.000 -0.167 0.000 1.229 401 I HN 0.530 nan 8.210 nan 0.000 0.435 402 S N 2.132 117.854 115.700 0.036 0.000 2.669 402 S HA 0.535 5.013 4.470 0.014 0.000 0.270 402 S C -2.043 172.604 174.600 0.078 0.000 1.225 402 S CA -1.122 57.114 58.200 0.059 0.000 0.991 402 S CB 1.178 64.401 63.200 0.038 0.000 0.987 402 S HN 0.585 nan 8.310 nan 0.000 0.552 403 P HA -0.091 nan 4.420 nan 0.000 0.216 403 P C 1.423 178.802 177.300 0.132 0.000 1.150 403 P CA 1.229 64.492 63.100 0.273 0.000 0.837 403 P CB 0.045 31.867 31.700 0.204 0.000 0.786 404 E N -0.893 119.356 120.200 0.081 0.000 2.077 404 E HA -0.159 4.200 4.350 0.014 0.000 0.193 404 E C 1.459 178.023 176.600 -0.059 0.000 0.989 404 E CA 1.650 58.052 56.400 0.003 0.000 0.800 404 E CB -0.426 29.288 29.700 0.024 0.000 0.746 404 E HN 0.110 nan 8.360 nan 0.000 0.452 405 T N 0.766 115.303 114.554 -0.027 0.000 2.821 405 T HA -0.163 4.196 4.350 0.014 0.000 0.267 405 T C 1.651 176.294 174.700 -0.094 0.000 1.046 405 T CA 1.367 63.444 62.100 -0.038 0.000 1.139 405 T CB -0.196 68.628 68.868 -0.074 0.000 0.871 405 T HN 0.182 nan 8.240 nan 0.000 0.454 406 M N 1.172 120.712 119.600 -0.099 0.000 2.117 406 M HA -0.021 4.467 4.480 0.014 0.000 0.262 406 M C 2.034 178.228 176.300 -0.178 0.000 1.065 406 M CA 1.369 56.579 55.300 -0.150 0.000 1.114 406 M CB -0.552 31.989 32.600 -0.098 0.000 1.361 406 M HN 0.039 nan 8.290 nan 0.000 0.408 407 V N 0.415 120.181 119.914 -0.247 0.000 2.515 407 V HA -0.192 3.937 4.120 0.014 0.000 0.250 407 V C 2.556 178.502 176.094 -0.246 0.000 1.058 407 V CA 1.567 63.578 62.300 -0.481 0.000 1.064 407 V CB -1.599 29.650 31.823 -0.957 0.000 0.675 407 V HN 0.636 nan 8.190 nan 0.000 0.461 408 A N -0.178 122.558 122.820 -0.140 0.000 1.902 408 A HA -0.172 4.156 4.320 0.014 0.000 0.217 408 A C 2.223 179.827 177.584 0.032 0.000 1.181 408 A CA 1.785 53.792 52.037 -0.050 0.000 0.623 408 A CB -0.476 18.557 19.000 0.054 0.000 0.818 408 A HN 0.493 nan 8.150 nan 0.000 0.443 409 L N -0.861 120.364 121.223 0.003 0.000 2.027 409 L HA -0.158 4.190 4.340 0.014 0.000 0.206 409 L C 2.534 179.416 176.870 0.020 0.000 1.074 409 L CA 1.169 55.926 54.840 -0.138 0.000 0.745 409 L CB -0.478 41.111 42.059 -0.783 0.000 0.898 409 L HN 0.362 nan 8.230 nan 0.000 0.433 410 L N -0.493 120.774 121.223 0.073 0.000 2.191 410 L HA -0.166 4.182 4.340 0.014 0.000 0.212 410 L C 2.269 179.323 176.870 0.306 0.000 1.103 410 L CA 1.593 56.636 54.840 0.339 0.000 0.769 410 L CB -0.670 41.590 42.059 0.334 0.000 0.908 410 L HN 0.454 nan 8.230 nan 0.000 0.438 411 T N -3.932 110.735 114.554 0.189 0.000 3.188 411 T HA 0.281 4.639 4.350 0.014 0.000 0.250 411 T C 1.332 176.097 174.700 0.108 0.000 1.077 411 T CA 0.281 62.480 62.100 0.165 0.000 0.967 411 T CB 0.410 69.348 68.868 0.117 0.000 1.006 411 T HN 0.423 nan 8.240 nan 0.000 0.552 412 G N 2.132 111.016 108.800 0.140 0.000 2.160 412 G HA2 -0.315 3.653 3.960 0.014 0.000 0.251 412 G HA3 -0.315 3.653 3.960 0.014 0.000 0.251 412 G C 0.760 175.667 174.900 0.012 0.000 1.008 412 G CA 0.426 45.596 45.100 0.118 0.000 0.724 412 G HN 0.569 nan 8.290 nan 0.000 0.514 413 K N -1.066 119.269 120.400 -0.107 0.000 2.360 413 K HA 0.068 4.396 4.320 0.014 0.000 0.201 413 K C 0.990 177.262 176.600 -0.546 0.000 1.046 413 K CA 1.134 57.197 56.287 -0.375 0.000 0.945 413 K CB -0.074 32.071 32.500 -0.593 0.000 0.750 413 K HN 0.503 nan 8.250 nan 0.000 0.464 414 F N -0.262 119.701 119.950 0.021 0.000 2.698 414 F HA 0.085 4.621 4.527 0.014 0.000 0.304 414 F C 1.726 177.564 175.800 0.064 0.000 1.108 414 F CA -0.392 57.626 58.000 0.030 0.000 1.263 414 F CB 0.255 39.259 39.000 0.008 0.000 1.013 414 F HN -0.086 nan 8.300 nan 0.000 0.532 415 S N 0.262 116.069 115.700 0.178 0.000 2.419 415 S HA -0.261 4.217 4.470 0.014 0.000 0.235 415 S C 1.668 176.342 174.600 0.123 0.000 1.019 415 S CA 1.806 60.100 58.200 0.156 0.000 0.982 415 S CB -0.790 62.477 63.200 0.111 0.000 0.789 415 S HN 0.553 nan 8.310 nan 0.000 0.490 416 N N 1.406 120.168 118.700 0.104 0.000 2.457 416 N HA 0.145 4.893 4.740 0.014 0.000 0.180 416 N C 1.333 176.901 175.510 0.096 0.000 1.050 416 N CA 1.030 54.129 53.050 0.083 0.000 0.906 416 N CB -0.434 38.090 38.487 0.060 0.000 0.968 416 N HN 0.560 nan 8.380 nan 0.000 0.445 417 I N -0.825 119.826 120.570 0.135 0.000 3.971 417 I HA 0.143 4.321 4.170 0.014 0.000 0.303 417 I C -0.256 175.936 176.117 0.125 0.000 1.233 417 I CA 0.049 61.424 61.300 0.125 0.000 1.346 417 I CB 0.621 38.709 38.000 0.148 0.000 1.273 417 I HN -0.143 nan 8.210 nan 0.000 0.448 418 V N 2.386 122.402 119.914 0.171 0.000 2.368 418 V HA 0.027 4.155 4.120 0.014 0.000 0.266 418 V C 0.616 176.817 176.094 0.179 0.000 1.045 418 V CA 0.120 62.527 62.300 0.178 0.000 0.899 418 V CB 1.100 33.059 31.823 0.227 0.000 1.006 418 V HN 0.212 nan 8.190 nan 0.000 0.470 419 D N 4.066 124.544 120.400 0.130 0.000 2.103 419 D HA -0.012 4.636 4.640 0.014 0.000 0.199 419 D C 0.577 176.930 176.300 0.089 0.000 0.978 419 D CA 1.497 55.554 54.000 0.095 0.000 0.829 419 D CB 0.384 41.222 40.800 0.063 0.000 0.981 419 D HN 0.621 nan 8.370 nan 0.000 0.464 420 K N -1.270 119.197 120.400 0.113 0.000 2.546 420 K HA 0.390 4.719 4.320 0.014 0.000 0.264 420 K C -1.383 175.316 176.600 0.163 0.000 0.937 420 K CA -0.854 55.462 56.287 0.049 0.000 0.833 420 K CB 2.274 34.779 32.500 0.009 0.000 1.378 420 K HN 0.054 nan 8.250 nan 0.000 0.432 421 F N -1.745 118.246 119.950 0.068 0.000 2.613 421 F HA 0.780 5.315 4.527 0.013 0.000 0.310 421 F C -1.234 174.585 175.800 0.031 0.000 1.085 421 F CA -1.262 56.770 58.000 0.053 0.000 0.945 421 F CB 1.228 40.254 39.000 0.044 0.000 1.298 421 F HN 0.096 nan 8.300 nan 0.000 0.455 422 V N 3.371 123.393 119.914 0.179 0.000 2.588 422 V HA 0.430 4.558 4.120 0.014 0.000 0.304 422 V C -0.261 175.846 176.094 0.022 0.000 1.042 422 V CA -0.766 61.559 62.300 0.041 0.000 0.877 422 V CB 1.863 33.674 31.823 -0.020 0.000 0.996 422 V HN 0.736 nan 8.190 nan 0.000 0.425 423 I N 4.754 125.347 120.570 0.039 0.000 2.297 423 I HA 0.317 4.495 4.170 0.014 0.000 0.291 423 I C -0.361 175.677 176.117 -0.132 0.000 1.033 423 I CA -0.528 60.776 61.300 0.007 0.000 1.253 423 I CB 1.531 39.599 38.000 0.114 0.000 1.396 423 I HN 0.293 nan 8.210 nan 0.000 0.476 424 V N 5.524 125.265 119.914 -0.288 0.000 2.334 424 V HA 0.127 4.255 4.120 0.014 0.000 0.267 424 V C 0.126 176.016 176.094 -0.340 0.000 1.040 424 V CA -0.485 61.598 62.300 -0.362 0.000 0.866 424 V CB 1.082 32.566 31.823 -0.565 0.000 1.019 424 V HN 0.612 nan 8.190 nan 0.000 0.468 425 D N 3.886 124.059 120.400 -0.379 0.000 2.336 425 D HA 0.139 4.787 4.640 0.014 0.000 0.249 425 D C 0.598 176.654 176.300 -0.407 0.000 1.213 425 D CA -0.245 53.409 54.000 -0.576 0.000 0.870 425 D CB 1.350 42.002 40.800 -0.247 0.000 1.076 425 D HN 0.592 nan 8.370 nan 0.000 0.483 426 C N 4.652 123.736 119.300 -0.361 0.000 2.625 426 C HA 0.213 4.681 4.460 0.014 0.000 0.285 426 C C 1.265 176.112 174.990 -0.239 0.000 1.279 426 C CA -0.484 58.415 59.018 -0.198 0.000 1.698 426 C CB -1.327 26.370 27.740 -0.073 0.000 1.821 426 C HN 0.424 nan 8.230 nan 0.000 0.600 427 R N -0.015 120.285 120.500 -0.333 0.000 2.580 427 R HA 0.335 4.683 4.340 0.014 0.000 0.267 427 R C -0.530 175.476 176.300 -0.490 0.000 1.125 427 R CA -0.351 55.472 56.100 -0.463 0.000 1.188 427 R CB 0.296 30.349 30.300 -0.410 0.000 1.155 427 R HN 0.227 nan 8.270 nan 0.000 0.586 428 Y N 0.499 120.384 120.300 -0.690 0.000 2.357 428 Y HA 0.084 4.641 4.550 0.012 0.000 0.340 428 Y C -1.348 174.115 175.900 -0.729 0.000 1.260 428 Y CA -2.471 55.021 58.100 -1.014 0.000 1.425 428 Y CB -0.367 37.469 38.460 -1.038 0.000 1.326 428 Y HN 0.449 nan 8.280 nan 0.000 0.580 429 P HA -0.244 nan 4.420 nan 0.000 0.216 429 P C 1.300 178.561 177.300 -0.064 0.000 1.157 429 P CA 2.335 65.352 63.100 -0.138 0.000 0.880 429 P CB -0.229 31.467 31.700 -0.006 0.000 0.791 430 Y N -0.225 120.047 120.300 -0.045 0.000 2.274 430 Y HA -0.105 4.453 4.550 0.012 0.000 0.290 430 Y C 1.870 177.600 175.900 -0.283 0.000 1.145 430 Y CA 0.976 58.991 58.100 -0.142 0.000 1.203 430 Y CB -1.712 36.662 38.460 -0.144 0.000 0.984 430 Y HN 0.034 nan 8.280 nan 0.000 0.533 431 E N -0.185 119.586 120.200 -0.714 0.000 2.047 431 E HA -0.205 4.153 4.350 0.014 0.000 0.191 431 E C 1.886 178.301 176.600 -0.308 0.000 0.987 431 E CA 1.343 57.428 56.400 -0.525 0.000 0.799 431 E CB -0.502 28.837 29.700 -0.601 0.000 0.752 431 E HN 0.609 nan 8.360 nan 0.000 0.449 432 Y N 2.150 122.227 120.300 -0.371 0.000 2.128 432 Y HA -0.246 4.312 4.550 0.013 0.000 0.284 432 Y C 1.861 177.706 175.900 -0.091 0.000 1.154 432 Y CA 1.901 59.845 58.100 -0.260 0.000 1.149 432 Y CB 0.008 38.291 38.460 -0.295 0.000 0.976 432 Y HN -0.014 nan 8.280 nan 0.000 0.505 433 E N -0.768 119.431 120.200 -0.002 0.000 2.204 433 E HA -0.140 4.219 4.350 0.014 0.000 0.195 433 E C 2.142 178.680 176.600 -0.103 0.000 0.990 433 E CA 0.874 57.263 56.400 -0.017 0.000 0.821 433 E CB -0.422 29.310 29.700 0.053 0.000 0.750 433 E HN 0.613 nan 8.360 nan 0.000 0.477 434 G N 0.161 108.853 108.800 -0.180 0.000 2.920 434 G HA2 0.248 4.216 3.960 0.014 0.000 0.208 434 G HA3 0.248 4.216 3.960 0.014 0.000 0.208 434 G C 0.399 175.165 174.900 -0.224 0.000 1.159 434 G CA 0.323 45.301 45.100 -0.203 0.000 0.784 434 G HN 0.342 nan 8.290 nan 0.000 0.535 435 G N 0.489 109.110 108.800 -0.299 0.000 2.404 435 G HA2 0.379 4.348 3.960 0.014 0.000 0.230 435 G HA3 0.379 4.348 3.960 0.014 0.000 0.230 435 G C -0.891 173.625 174.900 -0.640 0.000 1.516 435 G CA -0.444 44.438 45.100 -0.363 0.000 1.026 435 G HN 0.750 nan 8.290 nan 0.000 0.660 436 H N 1.030 119.825 119.070 -0.458 0.000 2.949 436 H HA 0.684 5.248 4.556 0.013 0.000 0.356 436 H C -0.450 174.914 175.328 0.061 0.000 1.212 436 H CA -1.197 54.588 56.048 -0.439 0.000 1.136 436 H CB 1.644 30.992 29.762 -0.691 0.000 1.869 436 H HN 0.429 nan 8.280 nan 0.000 0.556 437 I N 1.783 122.543 120.570 0.317 0.000 2.588 437 I HA 0.031 4.209 4.170 0.014 0.000 0.283 437 I C 0.636 176.919 176.117 0.277 0.000 1.119 437 I CA -0.210 61.251 61.300 0.268 0.000 1.419 437 I CB 0.518 38.526 38.000 0.013 0.000 1.394 437 I HN 0.268 nan 8.210 nan 0.000 0.562 438 K N 4.068 124.609 120.400 0.235 0.000 2.511 438 K HA -0.004 4.324 4.320 0.014 0.000 0.280 438 K C 1.028 177.756 176.600 0.214 0.000 1.008 438 K CA 1.169 57.576 56.287 0.200 0.000 1.050 438 K CB 0.197 32.790 32.500 0.156 0.000 0.889 438 K HN 1.004 nan 8.250 nan 0.000 0.484 439 T N -2.089 112.581 114.554 0.194 0.000 6.412 439 T HA -0.250 4.108 4.350 0.014 0.000 0.279 439 T C 0.288 175.061 174.700 0.121 0.000 2.177 439 T CA 0.609 62.789 62.100 0.133 0.000 3.599 439 T CB -1.685 67.234 68.868 0.085 0.000 1.259 439 T HN 0.772 nan 8.240 nan 0.000 1.146 440 A N 1.167 124.099 122.820 0.185 0.000 2.445 440 A HA 0.623 4.952 4.320 0.014 0.000 0.242 440 A C 0.799 178.414 177.584 0.051 0.000 1.075 440 A CA 0.019 52.139 52.037 0.138 0.000 0.777 440 A CB 0.424 19.572 19.000 0.247 0.000 1.013 440 A HN 1.859 nan 8.150 nan 0.000 0.493 441 V N 1.091 120.918 119.914 -0.145 0.000 2.435 441 V HA 0.442 4.571 4.120 0.014 0.000 0.290 441 V C 0.080 175.851 176.094 -0.539 0.000 1.030 441 V CA -0.951 61.121 62.300 -0.381 0.000 0.881 441 V CB 1.406 32.867 31.823 -0.603 0.000 0.983 441 V HN 0.871 nan 8.190 nan 0.000 0.445 442 N N 4.175 122.373 118.700 -0.837 0.000 2.415 442 N HA 0.453 5.201 4.740 0.014 0.000 0.246 442 N C -0.815 174.372 175.510 -0.537 0.000 1.078 442 N CA -0.468 52.055 53.050 -0.879 0.000 0.942 442 N CB 0.619 38.222 38.487 -1.473 0.000 1.140 442 N HN 0.789 nan 8.380 nan 0.000 0.501 443 L N 6.390 127.384 121.223 -0.381 0.000 2.678 443 L HA 0.333 4.681 4.340 0.014 0.000 0.250 443 L C -1.585 175.228 176.870 -0.095 0.000 1.455 443 L CA -1.193 53.512 54.840 -0.225 0.000 0.823 443 L CB 1.446 43.368 42.059 -0.229 0.000 1.107 443 L HN 0.447 nan 8.230 nan 0.000 0.514 444 P HA -0.092 nan 4.420 nan 0.000 0.221 444 P C 0.483 177.911 177.300 0.212 0.000 1.150 444 P CA 0.807 63.951 63.100 0.072 0.000 0.800 444 P CB 0.640 32.342 31.700 0.004 0.000 0.787 445 L N 0.560 121.893 121.223 0.183 0.000 2.292 445 L HA 0.201 4.549 4.340 0.014 0.000 0.284 445 L C 1.857 178.714 176.870 -0.021 0.000 1.065 445 L CA -0.459 54.428 54.840 0.079 0.000 0.806 445 L CB 0.782 42.863 42.059 0.037 0.000 1.175 445 L HN -0.164 nan 8.230 nan 0.000 0.431 446 E N 2.550 122.654 120.200 -0.161 0.000 2.097 446 E HA -0.273 4.085 4.350 0.014 0.000 0.196 446 E C 1.973 178.536 176.600 -0.062 0.000 1.000 446 E CA 1.771 57.959 56.400 -0.354 0.000 0.804 446 E CB 0.015 29.119 29.700 -0.993 0.000 0.740 446 E HN 0.595 nan 8.360 nan 0.000 0.454 447 R N 0.818 121.294 120.500 -0.040 0.000 2.120 447 R HA -0.135 4.213 4.340 0.014 0.000 0.234 447 R C 1.205 177.559 176.300 0.089 0.000 1.123 447 R CA 1.658 57.793 56.100 0.058 0.000 0.975 447 R CB -0.202 30.107 30.300 0.016 0.000 0.866 447 R HN 0.089 nan 8.270 nan 0.000 0.446 448 D N 1.281 121.721 120.400 0.065 0.000 2.194 448 D HA 0.032 4.680 4.640 0.014 0.000 0.204 448 D C 1.992 178.364 176.300 0.121 0.000 0.964 448 D CA 1.389 55.436 54.000 0.078 0.000 0.846 448 D CB -0.073 40.749 40.800 0.036 0.000 0.962 448 D HN 0.379 nan 8.370 nan 0.000 0.490 449 A N 1.106 124.002 122.820 0.127 0.000 1.898 449 A HA -0.197 4.131 4.320 0.014 0.000 0.216 449 A C 2.109 179.841 177.584 0.247 0.000 1.181 449 A CA 1.597 53.737 52.037 0.172 0.000 0.620 449 A CB -0.514 18.615 19.000 0.215 0.000 0.819 449 A HN 0.226 nan 8.150 nan 0.000 0.442 450 E N 0.396 120.771 120.200 0.291 0.000 2.077 450 E HA -0.178 4.180 4.350 0.014 0.000 0.193 450 E C 2.217 178.913 176.600 0.160 0.000 0.989 450 E CA 1.610 58.156 56.400 0.242 0.000 0.800 450 E CB -0.118 29.758 29.700 0.292 0.000 0.746 450 E HN 0.740 nan 8.360 nan 0.000 0.452 451 S N -0.029 115.761 115.700 0.150 0.000 2.368 451 S HA -0.176 4.302 4.470 0.014 0.000 0.224 451 S C 1.943 176.605 174.600 0.103 0.000 1.029 451 S CA 0.880 59.141 58.200 0.101 0.000 0.988 451 S CB -0.709 62.546 63.200 0.092 0.000 0.838 451 S HN 0.420 nan 8.310 nan 0.000 0.462 452 F N 1.988 121.943 119.950 0.010 0.000 2.186 452 F HA 0.186 4.721 4.527 0.014 0.000 0.299 452 F C 1.859 177.654 175.800 -0.008 0.000 1.090 452 F CA 1.267 59.260 58.000 -0.012 0.000 1.307 452 F CB -0.128 38.853 39.000 -0.032 0.000 1.019 452 F HN 0.157 nan 8.300 nan 0.000 0.489 453 L N -0.938 120.407 121.223 0.202 0.000 2.253 453 L HA 0.019 4.367 4.340 0.014 0.000 0.205 453 L C 1.702 178.672 176.870 0.167 0.000 1.078 453 L CA 0.578 55.498 54.840 0.133 0.000 0.805 453 L CB -0.197 41.889 42.059 0.046 0.000 0.963 453 L HN 0.097 nan 8.230 nan 0.000 0.459 454 L N -0.912 120.369 121.223 0.097 0.000 2.664 454 L HA 0.098 4.446 4.340 0.014 0.000 0.233 454 L C 2.195 179.010 176.870 -0.092 0.000 1.113 454 L CA 0.066 54.910 54.840 0.007 0.000 0.896 454 L CB 0.103 42.198 42.059 0.060 0.000 1.163 454 L HN 0.110 nan 8.230 nan 0.000 0.497 455 K N 0.268 120.630 120.400 -0.063 0.000 2.025 455 K HA -0.072 4.257 4.320 0.014 0.000 0.207 455 K C 0.859 177.380 176.600 -0.131 0.000 1.049 455 K CA 1.106 57.348 56.287 -0.075 0.000 0.933 455 K CB 0.203 32.673 32.500 -0.050 0.000 0.714 455 K HN 0.082 nan 8.250 nan 0.000 0.438 456 S N 1.305 116.908 115.700 -0.162 0.000 2.279 456 S HA 0.342 4.820 4.470 0.014 0.000 0.176 456 S C -2.753 171.715 174.600 -0.220 0.000 1.554 456 S CA -1.617 56.471 58.200 -0.188 0.000 1.242 456 S CB 0.909 64.019 63.200 -0.150 0.000 1.163 456 S HN 0.026 nan 8.310 nan 0.000 0.449 457 P HA -0.003 nan 4.420 nan 0.000 0.263 457 P C -0.679 176.516 177.300 -0.176 0.000 1.168 457 P CA 0.021 62.915 63.100 -0.343 0.000 0.759 457 P CB 0.143 31.314 31.700 -0.882 0.000 0.782 458 I N 2.736 123.294 120.570 -0.020 0.000 2.347 458 I HA 0.230 4.408 4.170 0.014 0.000 0.294 458 I C 0.902 177.009 176.117 -0.016 0.000 1.090 458 I CA 0.317 61.623 61.300 0.009 0.000 1.314 458 I CB -0.356 37.716 38.000 0.120 0.000 1.423 458 I HN 0.292 nan 8.210 nan 0.000 0.503 459 A N 9.086 131.883 122.820 -0.039 0.000 2.293 459 A HA 0.831 5.160 4.320 0.014 0.000 0.302 459 A C -2.063 175.518 177.584 -0.005 0.000 1.119 459 A CA -1.151 50.869 52.037 -0.028 0.000 0.823 459 A CB 0.015 18.998 19.000 -0.028 0.000 1.097 459 A HN 0.538 nan 8.150 nan 0.000 0.491 466 R N 0.462 120.993 120.500 0.052 0.000 2.720 466 R HA 0.676 5.024 4.340 0.014 0.000 0.272 466 R C -0.840 175.513 176.300 0.088 0.000 0.991 466 R CA -1.020 55.111 56.100 0.051 0.000 1.010 466 R CB 1.701 32.029 30.300 0.047 0.000 1.141 466 R HN 0.174 nan 8.270 nan 0.000 0.494 467 V N 3.491 123.463 119.914 0.095 0.000 2.540 467 V HA 0.508 4.636 4.120 0.014 0.000 0.302 467 V C -0.278 175.932 176.094 0.195 0.000 1.035 467 V CA -0.593 61.800 62.300 0.157 0.000 0.873 467 V CB 1.759 33.677 31.823 0.157 0.000 0.992 467 V HN 0.575 nan 8.190 nan 0.000 0.428 468 I N 5.105 125.819 120.570 0.240 0.000 2.647 468 I HA 0.521 4.699 4.170 0.014 0.000 0.295 468 I C -0.976 175.274 176.117 0.221 0.000 1.078 468 I CA -0.631 60.813 61.300 0.240 0.000 1.048 468 I CB 2.339 40.479 38.000 0.234 0.000 1.239 468 I HN 0.310 nan 8.210 nan 0.000 0.421 469 L N 6.067 127.384 121.223 0.157 0.000 2.346 469 L HA 0.600 4.948 4.340 0.014 0.000 0.276 469 L C -1.144 175.731 176.870 0.009 0.000 1.006 469 L CA -0.808 54.011 54.840 -0.035 0.000 0.817 469 L CB 2.105 44.033 42.059 -0.218 0.000 1.272 469 L HN 0.389 nan 8.230 nan 0.000 0.421 470 I N 2.626 123.124 120.570 -0.121 0.000 2.410 470 I HA 0.386 4.564 4.170 0.014 0.000 0.286 470 I C -0.604 175.416 176.117 -0.160 0.000 1.009 470 I CA 0.065 61.364 61.300 -0.003 0.000 1.111 470 I CB 1.314 39.328 38.000 0.023 0.000 1.262 470 I HN 0.189 nan 8.210 nan 0.000 0.443 471 F N 5.110 125.086 119.950 0.043 0.000 2.425 471 F HA 0.685 5.221 4.527 0.014 0.000 0.331 471 F C 0.354 176.191 175.800 0.061 0.000 1.085 471 F CA -0.334 57.665 58.000 -0.001 0.000 1.028 471 F CB 1.224 40.200 39.000 -0.039 0.000 1.177 471 F HN 0.624 nan 8.300 nan 0.000 0.487 472 H N -1.253 117.903 119.070 0.143 0.000 3.014 472 H HA 0.785 5.349 4.556 0.013 0.000 0.337 472 H C -1.277 174.083 175.328 0.055 0.000 1.320 472 H CA -0.836 55.264 56.048 0.087 0.000 1.128 472 H CB 1.329 31.118 29.762 0.044 0.000 1.862 472 H HN 0.487 nan 8.280 nan 0.000 0.536 473 S N 0.461 116.278 115.700 0.195 0.000 3.605 473 S HA 0.220 4.699 4.470 0.014 0.000 0.301 473 S C 0.903 175.592 174.600 0.148 0.000 1.083 473 S CA -0.259 57.970 58.200 0.049 0.000 1.109 473 S CB 1.050 64.254 63.200 0.005 0.000 1.364 473 S HN 0.839 nan 8.310 nan 0.000 0.758 474 E N 0.035 120.206 120.200 -0.049 0.000 2.046 474 E HA -0.001 4.358 4.350 0.014 0.000 0.190 474 E C 0.628 177.002 176.600 -0.376 0.000 0.982 474 E CA 1.245 57.499 56.400 -0.244 0.000 0.800 474 E CB -0.158 29.257 29.700 -0.475 0.000 0.756 474 E HN 0.605 nan 8.360 nan 0.000 0.449 475 F N -0.338 119.697 119.950 0.142 0.000 2.706 475 F HA 0.346 4.882 4.527 0.015 0.000 0.313 475 F C 0.660 176.556 175.800 0.159 0.000 1.096 475 F CA -0.076 58.004 58.000 0.133 0.000 1.219 475 F CB 0.813 39.882 39.000 0.115 0.000 1.051 475 F HN -0.216 nan 8.300 nan 0.000 0.568 476 S N 0.478 116.356 115.700 0.297 0.000 3.641 476 S HA -0.227 4.251 4.470 0.014 0.000 0.346 476 S C 1.556 176.355 174.600 0.332 0.000 1.074 476 S CA 0.767 59.136 58.200 0.283 0.000 1.026 476 S CB -1.543 61.834 63.200 0.294 0.000 0.908 476 S HN 0.613 nan 8.310 nan 0.000 0.479 477 S N -0.941 114.953 115.700 0.322 0.000 2.502 477 S HA 0.240 4.718 4.470 0.014 0.000 0.228 477 S C 1.291 176.083 174.600 0.319 0.000 1.061 477 S CA 0.131 58.513 58.200 0.303 0.000 0.935 477 S CB 0.310 63.649 63.200 0.232 0.000 0.809 477 S HN 0.406 nan 8.310 nan 0.000 0.510 478 E N 1.165 121.509 120.200 0.240 0.000 3.100 478 E HA 0.303 4.661 4.350 0.014 0.000 0.191 478 E C 2.135 178.797 176.600 0.102 0.000 1.097 478 E CA 0.075 56.586 56.400 0.184 0.000 1.339 478 E CB -0.300 29.499 29.700 0.165 0.000 1.330 478 E HN 0.286 nan 8.360 nan 0.000 0.511 479 R N 0.973 121.523 120.500 0.085 0.000 2.091 479 R HA -0.064 4.284 4.340 0.014 0.000 0.238 479 R C 2.340 178.648 176.300 0.013 0.000 1.136 479 R CA 1.572 57.696 56.100 0.040 0.000 0.959 479 R CB -0.524 29.775 30.300 -0.002 0.000 0.856 479 R HN 0.182 nan 8.270 nan 0.000 0.437 480 G N 1.510 110.331 108.800 0.035 0.000 2.433 480 G HA2 -0.174 3.795 3.960 0.014 0.000 0.216 480 G HA3 -0.174 3.795 3.960 0.014 0.000 0.216 480 G C -0.966 173.897 174.900 -0.063 0.000 1.186 480 G CA 0.463 45.588 45.100 0.041 0.000 0.779 480 G HN 0.251 nan 8.290 nan 0.000 0.543 481 P HA -0.070 nan 4.420 nan 0.000 0.215 481 P C 1.882 179.018 177.300 -0.272 0.000 1.153 481 P CA 1.200 64.154 63.100 -0.244 0.000 0.853 481 P CB -0.041 31.445 31.700 -0.356 0.000 0.788 482 R N -0.926 119.474 120.500 -0.166 0.000 2.081 482 R HA -0.144 4.205 4.340 0.014 0.000 0.235 482 R C 2.153 178.388 176.300 -0.110 0.000 1.131 482 R CA 1.745 57.778 56.100 -0.112 0.000 0.960 482 R CB -0.739 29.538 30.300 -0.039 0.000 0.856 482 R HN 0.031 nan 8.270 nan 0.000 0.436 483 M N -0.001 119.515 119.600 -0.140 0.000 2.175 483 M HA -0.133 4.355 4.480 0.014 0.000 0.264 483 M C 2.238 178.253 176.300 -0.475 0.000 1.063 483 M CA 1.407 56.629 55.300 -0.131 0.000 1.119 483 M CB -0.556 32.034 32.600 -0.016 0.000 1.377 483 M HN 0.341 nan 8.290 nan 0.000 0.415 484 C N 0.331 119.105 119.300 -0.877 0.000 2.432 484 C HA -0.135 4.333 4.460 0.014 0.000 0.277 484 C C 2.738 177.429 174.990 -0.498 0.000 1.249 484 C CA 1.247 59.546 59.018 -1.198 0.000 1.725 484 C CB -0.917 26.324 27.740 -0.832 0.000 2.028 484 C HN 0.590 nan 8.230 nan 0.000 0.477 485 R N -0.860 119.466 120.500 -0.289 0.000 2.092 485 R HA -0.085 4.263 4.340 0.014 0.000 0.231 485 R C 2.106 178.368 176.300 -0.064 0.000 1.119 485 R CA 1.795 57.811 56.100 -0.141 0.000 0.970 485 R CB -0.703 29.538 30.300 -0.097 0.000 0.864 485 R HN 0.661 nan 8.270 nan 0.000 0.440 486 F N 1.760 121.613 119.950 -0.161 0.000 2.102 486 F HA -0.202 4.334 4.527 0.014 0.000 0.298 486 F C 1.968 177.736 175.800 -0.053 0.000 1.105 486 F CA 1.319 59.267 58.000 -0.088 0.000 1.239 486 F CB -0.137 38.819 39.000 -0.074 0.000 0.991 486 F HN -0.151 nan 8.300 nan 0.000 0.474 487 I N 0.612 121.047 120.570 -0.224 0.000 2.286 487 I HA -0.247 3.931 4.170 0.014 0.000 0.248 487 I C 2.488 178.510 176.117 -0.158 0.000 1.115 487 I CA 1.316 62.485 61.300 -0.220 0.000 1.392 487 I CB -1.353 36.681 38.000 0.057 0.000 1.065 487 I HN 0.187 nan 8.210 nan 0.000 0.418 488 R N 1.467 121.896 120.500 -0.117 0.000 2.096 488 R HA -0.187 4.161 4.340 0.014 0.000 0.235 488 R C 2.161 178.410 176.300 -0.085 0.000 1.127 488 R CA 1.742 57.806 56.100 -0.060 0.000 0.968 488 R CB -0.645 29.626 30.300 -0.048 0.000 0.861 488 R HN 0.478 nan 8.270 nan 0.000 0.440 489 E N -0.250 119.868 120.200 -0.135 0.000 2.058 489 E HA -0.227 4.132 4.350 0.014 0.000 0.194 489 E C 1.622 178.130 176.600 -0.154 0.000 0.997 489 E CA 1.082 57.410 56.400 -0.121 0.000 0.801 489 E CB 0.021 29.653 29.700 -0.114 0.000 0.746 489 E HN 0.152 nan 8.360 nan 0.000 0.450 490 R N 0.837 121.161 120.500 -0.294 0.000 2.092 490 R HA -0.096 4.252 4.340 0.014 0.000 0.231 490 R C 2.044 178.298 176.300 -0.077 0.000 1.119 490 R CA 1.239 57.197 56.100 -0.237 0.000 0.970 490 R CB -0.929 29.121 30.300 -0.416 0.000 0.864 490 R HN 0.339 nan 8.270 nan 0.000 0.440 491 D N 0.636 121.015 120.400 -0.036 0.000 2.097 491 D HA -0.132 4.516 4.640 0.014 0.000 0.195 491 D C 1.867 178.167 176.300 0.001 0.000 0.989 491 D CA 0.990 55.023 54.000 0.056 0.000 0.827 491 D CB 0.175 41.028 40.800 0.089 0.000 0.966 491 D HN -0.037 nan 8.370 nan 0.000 0.456 492 R N 0.345 120.833 120.500 -0.019 0.000 2.081 492 R HA -0.008 4.340 4.340 0.014 0.000 0.235 492 R C 2.230 178.532 176.300 0.003 0.000 1.131 492 R CA 1.057 57.154 56.100 -0.005 0.000 0.960 492 R CB -0.949 29.364 30.300 0.022 0.000 0.856 492 R HN 0.189 nan 8.270 nan 0.000 0.436 493 A N 0.889 123.705 122.820 -0.007 0.000 1.972 493 A HA -0.106 4.223 4.320 0.014 0.000 0.219 493 A C 2.001 179.592 177.584 0.012 0.000 1.169 493 A CA 1.673 53.710 52.037 -0.000 0.000 0.635 493 A CB -0.302 18.689 19.000 -0.014 0.000 0.810 493 A HN 0.226 nan 8.150 nan 0.000 0.446 494 V N -3.374 116.556 119.914 0.025 0.000 3.444 494 V HA 0.318 4.446 4.120 0.014 0.000 0.308 494 V C -0.070 176.041 176.094 0.029 0.000 1.371 494 V CA -0.472 61.860 62.300 0.054 0.000 1.141 494 V CB -0.899 30.994 31.823 0.117 0.000 1.037 494 V HN 0.374 nan 8.190 nan 0.000 0.433 495 N N 0.559 119.242 118.700 -0.028 0.000 2.405 495 N HA 0.420 5.168 4.740 0.014 0.000 0.285 495 N C -1.515 173.964 175.510 -0.051 0.000 1.262 495 N CA -0.526 52.463 53.050 -0.102 0.000 0.773 495 N CB 2.227 40.587 38.487 -0.212 0.000 1.490 495 N HN 0.241 nan 8.380 nan 0.000 0.486 496 D N 1.212 121.573 120.400 -0.065 0.000 2.280 496 D HA 0.076 4.724 4.640 0.014 0.000 0.243 496 D C -0.188 176.113 176.300 0.003 0.000 1.129 496 D CA -0.012 53.982 54.000 -0.010 0.000 0.848 496 D CB 0.758 41.546 40.800 -0.020 0.000 1.107 496 D HN 0.364 nan 8.370 nan 0.000 0.471 497 Y N 4.682 124.948 120.300 -0.056 0.000 2.811 497 Y HA -0.013 4.545 4.550 0.013 0.000 0.334 497 Y C -1.090 174.790 175.900 -0.034 0.000 1.247 497 Y CA -0.519 57.554 58.100 -0.045 0.000 1.526 497 Y CB 0.787 39.242 38.460 -0.008 0.000 1.284 497 Y HN 0.300 nan 8.280 nan 0.000 0.586 498 P HA 0.152 nan 4.420 nan 0.000 0.269 498 P C -0.643 176.312 177.300 -0.575 0.000 1.478 498 P CA -0.067 62.416 63.100 -1.030 0.000 1.045 498 P CB 0.308 31.285 31.700 -1.206 0.000 1.512 499 S N 0.679 116.159 115.700 -0.368 0.000 2.568 499 S HA 0.299 4.777 4.470 0.014 0.000 0.282 499 S C 0.283 174.666 174.600 -0.363 0.000 1.338 499 S CA 0.307 58.303 58.200 -0.339 0.000 1.045 499 S CB 0.224 63.251 63.200 -0.287 0.000 0.873 499 S HN 0.146 nan 8.310 nan 0.000 0.516 500 L N 1.318 122.311 121.223 -0.384 0.000 2.465 500 L HA 0.377 4.725 4.340 0.014 0.000 0.257 500 L C -0.376 176.251 176.870 -0.405 0.000 0.988 500 L CA -0.779 53.847 54.840 -0.357 0.000 0.827 500 L CB 1.376 43.294 42.059 -0.235 0.000 1.397 500 L HN 0.596 nan 8.230 nan 0.000 0.410 501 Y N -0.009 120.134 120.300 -0.261 0.000 2.365 501 Y HA 0.036 4.594 4.550 0.013 0.000 0.293 501 Y C 0.232 175.696 175.900 -0.727 0.000 1.119 501 Y CA 0.687 58.483 58.100 -0.507 0.000 1.203 501 Y CB 0.165 38.255 38.460 -0.615 0.000 1.026 501 Y HN 0.308 nan 8.280 nan 0.000 0.549 502 Y N 0.455 120.808 120.300 0.089 0.000 2.584 502 Y HA 0.323 4.882 4.550 0.014 0.000 0.358 502 Y C -1.867 174.020 175.900 -0.022 0.000 1.028 502 Y CA -3.288 54.842 58.100 0.051 0.000 1.148 502 Y CB 0.454 38.975 38.460 0.102 0.000 1.126 502 Y HN -0.054 nan 8.280 nan 0.000 0.658 503 P HA -0.135 nan 4.420 nan 0.000 0.226 503 P C 0.072 177.280 177.300 -0.153 0.000 1.153 503 P CA 1.015 64.037 63.100 -0.130 0.000 0.777 503 P CB 0.816 32.385 31.700 -0.220 0.000 0.794 504 E N 0.392 120.545 120.200 -0.077 0.000 2.186 504 E HA 0.453 4.811 4.350 0.014 0.000 0.255 504 E C -0.879 175.713 176.600 -0.013 0.000 0.881 504 E CA -0.452 55.867 56.400 -0.135 0.000 0.752 504 E CB 0.621 30.235 29.700 -0.143 0.000 1.176 504 E HN -0.042 nan 8.360 nan 0.000 0.421 505 M N 3.489 123.052 119.600 -0.063 0.000 2.446 505 M HA 0.441 4.929 4.480 0.014 0.000 0.294 505 M C -1.452 174.749 176.300 -0.165 0.000 1.158 505 M CA -0.789 54.535 55.300 0.040 0.000 0.899 505 M CB 1.916 34.657 32.600 0.235 0.000 1.687 505 M HN 0.419 nan 8.290 nan 0.000 0.455 506 Y N 1.361 121.766 120.300 0.176 0.000 2.633 506 Y HA 0.674 5.232 4.550 0.013 0.000 0.339 506 Y C -0.379 175.550 175.900 0.049 0.000 1.045 506 Y CA -1.129 57.008 58.100 0.062 0.000 1.098 506 Y CB 1.655 40.132 38.460 0.028 0.000 1.296 506 Y HN 0.405 nan 8.280 nan 0.000 0.494 507 I N 2.595 123.197 120.570 0.054 0.000 2.433 507 I HA 0.209 4.387 4.170 0.014 0.000 0.292 507 I C -0.812 175.328 176.117 0.040 0.000 1.001 507 I CA -0.849 60.410 61.300 -0.069 0.000 1.119 507 I CB 1.577 39.224 38.000 -0.589 0.000 1.289 507 I HN 0.408 nan 8.210 nan 0.000 0.438 508 L N 6.778 128.077 121.223 0.126 0.000 2.325 508 L HA 0.232 4.581 4.340 0.014 0.000 0.284 508 L C 0.345 177.340 176.870 0.209 0.000 1.089 508 L CA -0.285 54.631 54.840 0.126 0.000 0.836 508 L CB 0.035 42.122 42.059 0.048 0.000 1.184 508 L HN 0.445 nan 8.230 nan 0.000 0.444 509 K N 4.659 125.223 120.400 0.274 0.000 2.472 509 K HA 0.394 4.722 4.320 0.014 0.000 0.280 509 K C 1.145 177.869 176.600 0.206 0.000 1.028 509 K CA 1.187 57.667 56.287 0.323 0.000 1.045 509 K CB 0.004 32.650 32.500 0.243 0.000 0.902 509 K HN 0.879 nan 8.250 nan 0.000 0.478 510 G N 2.477 111.409 108.800 0.219 0.000 2.225 510 G HA2 -0.210 3.758 3.960 0.014 0.000 0.254 510 G HA3 -0.210 3.758 3.960 0.014 0.000 0.254 510 G C 0.914 175.916 174.900 0.169 0.000 0.988 510 G CA 0.202 45.412 45.100 0.183 0.000 0.625 510 G HN 1.534 nan 8.290 nan 0.000 0.527 511 G N -0.917 107.980 108.800 0.161 0.000 2.641 511 G HA2 -0.128 3.840 3.960 0.014 0.000 0.254 511 G HA3 -0.128 3.840 3.960 0.014 0.000 0.254 511 G C 0.493 175.391 174.900 -0.003 0.000 1.315 511 G CA 0.850 46.022 45.100 0.119 0.000 0.907 511 G HN 1.498 nan 8.290 nan 0.000 0.572 512 Y N 1.372 121.579 120.300 -0.155 0.000 2.274 512 Y HA -0.057 4.501 4.550 0.013 0.000 0.290 512 Y C 2.885 178.610 175.900 -0.292 0.000 1.145 512 Y CA 2.570 60.546 58.100 -0.207 0.000 1.203 512 Y CB -0.069 38.305 38.460 -0.144 0.000 0.984 512 Y HN 0.550 nan 8.280 nan 0.000 0.533 513 K N 0.537 120.705 120.400 -0.387 0.000 2.103 513 K HA -0.199 4.129 4.320 0.014 0.000 0.207 513 K C 1.339 177.770 176.600 -0.281 0.000 1.048 513 K CA 1.938 57.880 56.287 -0.575 0.000 0.930 513 K CB -0.041 32.289 32.500 -0.284 0.000 0.716 513 K HN 0.388 nan 8.250 nan 0.000 0.444 514 E N -0.896 119.232 120.200 -0.121 0.000 2.340 514 E HA -0.032 4.326 4.350 0.014 0.000 0.194 514 E C 1.649 178.188 176.600 -0.101 0.000 0.996 514 E CA 0.138 56.498 56.400 -0.066 0.000 0.869 514 E CB -0.188 29.524 29.700 0.019 0.000 0.835 514 E HN 0.249 nan 8.360 nan 0.000 0.493 515 F N 0.648 120.441 119.950 -0.261 0.000 2.149 515 F HA -0.106 4.429 4.527 0.013 0.000 0.294 515 F C 2.067 177.704 175.800 -0.272 0.000 1.095 515 F CA 0.697 58.556 58.000 -0.236 0.000 1.276 515 F CB -0.230 38.614 39.000 -0.259 0.000 1.023 515 F HN -0.047 nan 8.300 nan 0.000 0.480 516 F N 3.011 122.626 119.950 -0.559 0.000 2.091 516 F HA -0.113 4.422 4.527 0.013 0.000 0.299 516 F C -0.722 174.853 175.800 -0.374 0.000 1.103 516 F CA 1.341 59.014 58.000 -0.545 0.000 1.228 516 F CB -1.975 36.592 39.000 -0.723 0.000 0.984 516 F HN -0.038 nan 8.300 nan 0.000 0.477 517 P HA -0.140 nan 4.420 nan 0.000 0.230 517 P C 1.066 178.064 177.300 -0.504 0.000 1.158 517 P CA 1.263 64.065 63.100 -0.497 0.000 0.769 517 P CB -0.025 31.527 31.700 -0.247 0.000 0.807 518 Q N -1.033 118.414 119.800 -0.588 0.000 2.304 518 Q HA 0.020 4.368 4.340 0.014 0.000 0.204 518 Q C 0.575 175.939 176.000 -1.059 0.000 0.936 518 Q CA 1.096 56.438 55.803 -0.769 0.000 0.878 518 Q CB 0.218 28.488 28.738 -0.780 0.000 0.983 518 Q HN 0.542 nan 8.270 nan 0.000 0.516 519 H N 0.106 118.785 119.070 -0.652 0.000 2.439 519 H HA 0.190 4.754 4.556 0.013 0.000 0.228 519 H C -1.778 173.408 175.328 -0.237 0.000 1.423 519 H CA -1.472 54.304 56.048 -0.453 0.000 1.386 519 H CB 1.220 30.557 29.762 -0.708 0.000 1.641 519 H HN 0.087 nan 8.280 nan 0.000 0.508 520 P HA -0.149 nan 4.420 nan 0.000 0.218 520 P C 1.223 178.598 177.300 0.125 0.000 1.148 520 P CA 1.023 64.053 63.100 -0.116 0.000 0.822 520 P CB 0.628 32.115 31.700 -0.356 0.000 0.784 521 N N -1.172 117.591 118.700 0.106 0.000 2.521 521 N HA -0.013 4.735 4.740 0.014 0.000 0.188 521 N C 0.522 176.005 175.510 -0.046 0.000 1.146 521 N CA 0.266 53.332 53.050 0.027 0.000 0.893 521 N CB -0.718 37.737 38.487 -0.054 0.000 0.975 521 N HN 0.061 nan 8.380 nan 0.000 0.451 522 F N -0.878 119.159 119.950 0.145 0.000 2.639 522 F HA 0.326 4.861 4.527 0.014 0.000 0.302 522 F C 0.226 176.199 175.800 0.289 0.000 1.097 522 F CA -0.408 57.725 58.000 0.221 0.000 1.294 522 F CB 0.154 39.339 39.000 0.309 0.000 1.027 522 F HN -0.083 nan 8.300 nan 0.000 0.550 523 C N 0.371 119.887 119.300 0.360 0.000 2.667 523 C HA 0.724 5.192 4.460 0.014 0.000 0.323 523 C C -0.420 174.617 174.990 0.077 0.000 1.214 523 C CA -0.969 58.229 59.018 0.300 0.000 1.721 523 C CB 1.587 29.633 27.740 0.511 0.000 2.275 523 C HN 0.531 nan 8.230 nan 0.000 0.491 524 E N 1.457 121.556 120.200 -0.168 0.000 2.343 524 E HA 0.420 4.778 4.350 0.014 0.000 0.286 524 E C -3.159 173.127 176.600 -0.523 0.000 0.915 524 E CA -1.202 55.043 56.400 -0.257 0.000 0.784 524 E CB 1.921 31.504 29.700 -0.195 0.000 1.251 524 E HN 0.379 nan 8.360 nan 0.000 0.407 525 P HA -0.004 nan 4.420 nan 0.000 0.275 525 P C -0.472 176.806 177.300 -0.037 0.000 1.266 525 P CA -0.303 62.730 63.100 -0.111 0.000 0.793 525 P CB 0.624 32.277 31.700 -0.077 0.000 1.074 526 Q N 0.635 120.475 119.800 0.066 0.000 3.184 526 Q HA 0.158 4.506 4.340 0.014 0.000 0.288 526 Q C -0.343 175.775 176.000 0.198 0.000 1.412 526 Q CA 0.455 56.410 55.803 0.253 0.000 0.991 526 Q CB -0.203 28.691 28.738 0.259 0.000 1.688 526 Q HN 0.356 nan 8.270 nan 0.000 0.554 527 D N -0.204 120.083 120.400 -0.188 0.000 2.677 527 D HA 0.268 4.916 4.640 0.014 0.000 0.298 527 D C -1.963 173.948 176.300 -0.649 0.000 1.250 527 D CA -0.563 53.218 54.000 -0.365 0.000 0.888 527 D CB 1.687 42.422 40.800 -0.108 0.000 1.397 527 D HN 0.100 nan 8.370 nan 0.000 0.461 528 Y N 1.315 121.310 120.300 -0.508 0.000 2.332 528 Y HA 0.443 5.001 4.550 0.013 0.000 0.325 528 Y C -1.533 174.310 175.900 -0.095 0.000 1.054 528 Y CA -0.895 57.055 58.100 -0.251 0.000 1.119 528 Y CB 0.975 39.298 38.460 -0.229 0.000 1.168 528 Y HN 0.340 nan 8.280 nan 0.000 0.439 529 R N 8.143 128.542 120.500 -0.169 0.000 2.275 529 R HA 0.534 4.882 4.340 0.014 0.000 0.326 529 R C -2.897 173.229 176.300 -0.290 0.000 0.973 529 R CA -1.884 54.048 56.100 -0.280 0.000 0.854 529 R CB 1.045 31.151 30.300 -0.323 0.000 1.156 529 R HN 0.427 nan 8.270 nan 0.000 0.487 530 P HA -0.029 nan 4.420 nan 0.000 0.269 530 P C 0.571 177.891 177.300 0.034 0.000 1.215 530 P CA -0.122 62.867 63.100 -0.186 0.000 0.780 530 P CB 0.680 32.277 31.700 -0.172 0.000 0.898 531 M N 2.077 121.699 119.600 0.036 0.000 2.149 531 M HA -0.176 4.312 4.480 0.014 0.000 0.261 531 M C 0.555 177.046 176.300 0.318 0.000 1.064 531 M CA 1.905 57.281 55.300 0.127 0.000 1.102 531 M CB -0.189 32.407 32.600 -0.006 0.000 1.369 531 M HN 0.220 nan 8.290 nan 0.000 0.408 532 N N 0.278 119.115 118.700 0.229 0.000 2.362 532 N HA -0.022 4.726 4.740 0.014 0.000 0.211 532 N C -0.366 175.260 175.510 0.194 0.000 1.170 532 N CA 0.129 53.306 53.050 0.211 0.000 0.828 532 N CB -0.625 37.959 38.487 0.163 0.000 1.034 532 N HN 0.392 nan 8.380 nan 0.000 0.475 533 H N 1.723 120.882 119.070 0.150 0.000 3.070 533 H HA -0.030 4.534 4.556 0.013 0.000 0.313 533 H C 0.806 176.235 175.328 0.168 0.000 0.997 533 H CA 0.927 57.062 56.048 0.145 0.000 1.438 533 H CB 0.785 30.653 29.762 0.177 0.000 1.455 533 H HN 0.262 nan 8.280 nan 0.000 0.575 534 E N 3.309 123.521 120.200 0.020 0.000 2.219 534 E HA -0.172 4.186 4.350 0.014 0.000 0.198 534 E C 1.488 178.186 176.600 0.163 0.000 0.998 534 E CA 1.202 57.646 56.400 0.073 0.000 0.818 534 E CB 0.143 29.822 29.700 -0.036 0.000 0.741 534 E HN 0.678 nan 8.360 nan 0.000 0.477 535 A N -0.351 122.718 122.820 0.414 0.000 2.251 535 A HA 0.072 4.400 4.320 0.014 0.000 0.209 535 A C 0.715 178.050 177.584 -0.414 0.000 1.187 535 A CA 0.110 52.156 52.037 0.014 0.000 0.823 535 A CB 0.060 19.038 19.000 -0.036 0.000 0.846 535 A HN 0.126 nan 8.150 nan 0.000 0.486 536 F N -0.528 119.392 119.950 -0.050 0.000 2.805 536 F HA 0.280 4.814 4.527 0.012 0.000 0.317 536 F C 1.414 177.048 175.800 -0.277 0.000 1.146 536 F CA -0.495 57.319 58.000 -0.310 0.000 1.265 536 F CB 0.393 38.987 39.000 -0.677 0.000 0.992 536 F HN 0.035 nan 8.300 nan 0.000 0.511 537 K N 0.226 120.615 120.400 -0.019 0.000 2.097 537 K HA -0.146 4.182 4.320 0.014 0.000 0.206 537 K C 1.140 177.723 176.600 -0.027 0.000 1.049 537 K CA 1.649 57.939 56.287 0.005 0.000 0.933 537 K CB -0.024 32.481 32.500 0.008 0.000 0.717 537 K HN 0.194 nan 8.250 nan 0.000 0.442 538 D N 0.892 121.250 120.400 -0.070 0.000 2.149 538 D HA -0.113 4.535 4.640 0.014 0.000 0.201 538 D C 1.750 178.022 176.300 -0.047 0.000 0.972 538 D CA 1.087 55.051 54.000 -0.060 0.000 0.835 538 D CB 0.007 40.762 40.800 -0.076 0.000 0.966 538 D HN 0.175 nan 8.370 nan 0.000 0.476 539 E N 0.785 120.929 120.200 -0.092 0.000 2.110 539 E HA -0.091 4.267 4.350 0.014 0.000 0.193 539 E C 2.115 178.758 176.600 0.071 0.000 0.988 539 E CA 0.135 56.506 56.400 -0.048 0.000 0.804 539 E CB -0.237 29.359 29.700 -0.173 0.000 0.745 539 E HN 0.237 nan 8.360 nan 0.000 0.458 540 L N 0.714 121.968 121.223 0.051 0.000 2.017 540 L HA -0.227 4.121 4.340 0.014 0.000 0.208 540 L C 1.843 178.782 176.870 0.116 0.000 1.073 540 L CA 1.609 56.607 54.840 0.264 0.000 0.745 540 L CB -0.038 42.207 42.059 0.309 0.000 0.894 540 L HN 0.015 nan 8.230 nan 0.000 0.432 541 K N -0.841 119.586 120.400 0.045 0.000 2.057 541 K HA -0.145 4.183 4.320 0.014 0.000 0.207 541 K C 1.938 178.516 176.600 -0.037 0.000 1.049 541 K CA 1.956 58.230 56.287 -0.022 0.000 0.931 541 K CB -0.385 32.090 32.500 -0.042 0.000 0.714 541 K HN 0.377 nan 8.250 nan 0.000 0.440 542 T N 1.183 115.738 114.554 0.001 0.000 2.684 542 T HA -0.185 4.173 4.350 0.014 0.000 0.267 542 T C 1.489 176.184 174.700 -0.008 0.000 1.036 542 T CA 1.454 63.555 62.100 0.001 0.000 1.148 542 T CB -0.348 68.541 68.868 0.036 0.000 0.863 542 T HN 0.203 nan 8.240 nan 0.000 0.436 543 F N 2.014 121.908 119.950 -0.093 0.000 2.113 543 F HA -0.025 4.510 4.527 0.012 0.000 0.297 543 F C 2.459 178.137 175.800 -0.204 0.000 1.103 543 F CA 1.181 59.080 58.000 -0.168 0.000 1.248 543 F CB -0.162 38.648 39.000 -0.317 0.000 0.999 543 F HN -0.088 nan 8.300 nan 0.000 0.475 544 R N 0.301 120.679 120.500 -0.204 0.000 2.127 544 R HA -0.129 4.219 4.340 0.014 0.000 0.238 544 R C 2.039 178.266 176.300 -0.122 0.000 1.134 544 R CA 1.455 57.449 56.100 -0.177 0.000 0.975 544 R CB -0.658 29.598 30.300 -0.073 0.000 0.865 544 R HN 0.379 nan 8.270 nan 0.000 0.447 545 L N 0.574 121.708 121.223 -0.148 0.000 2.622 545 L HA -0.078 4.270 4.340 0.014 0.000 0.233 545 L C 1.455 178.328 176.870 0.004 0.000 1.156 545 L CA 0.974 55.798 54.840 -0.027 0.000 0.866 545 L CB -0.114 41.897 42.059 -0.080 0.000 0.980 545 L HN 0.125 nan 8.230 nan 0.000 0.448 546 K N -0.660 119.621 120.400 -0.199 0.000 2.355 546 K HA 0.076 4.404 4.320 0.014 0.000 0.198 546 K C 0.954 177.395 176.600 -0.264 0.000 1.039 546 K CA 0.020 56.154 56.287 -0.255 0.000 1.075 546 K CB 0.483 32.737 32.500 -0.410 0.000 0.870 546 K HN 0.282 nan 8.250 nan 0.000 0.540 547 T N -0.373 114.051 114.554 -0.217 0.000 2.828 547 T HA 0.104 4.462 4.350 0.014 0.000 0.290 547 T C 1.122 175.748 174.700 -0.124 0.000 1.019 547 T CA -0.658 61.353 62.100 -0.148 0.000 1.031 547 T CB 1.397 70.248 68.868 -0.029 0.000 1.001 547 T HN 0.189 nan 8.240 nan 0.000 0.531 548 R N 0.525 120.929 120.500 -0.160 0.000 2.153 548 R HA 0.274 4.622 4.340 0.014 0.000 0.218 548 R C 0.825 176.941 176.300 -0.307 0.000 1.072 548 R CA 0.468 56.444 56.100 -0.208 0.000 0.990 548 R CB -0.151 30.040 30.300 -0.181 0.000 0.889 548 R HN 0.545 nan 8.270 nan 0.000 0.452 549 S N -0.987 114.547 115.700 -0.278 0.000 2.537 549 S HA 0.596 5.074 4.470 0.014 0.000 0.271 549 S C -1.933 172.578 174.600 -0.148 0.000 1.148 549 S CA -1.058 56.915 58.200 -0.378 0.000 0.868 549 S CB 0.604 63.664 63.200 -0.233 0.000 1.115 549 S HN 0.419 nan 8.310 nan 0.000 0.461 550 W N 0.000 121.295 121.300 -0.008 0.000 2.388 550 W HA 0.000 4.665 4.660 0.009 0.000 0.303 550 W CA 0.000 57.353 57.345 0.014 0.000 1.226 550 W CB 0.000 29.466 29.460 0.011 0.000 1.126 550 W HN 0.000 nan 8.180 nan 0.000 0.535