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 1cju_1_A DATA FIRST_RESID 377 DATA SEQUENCE MMFHKIYIQK HDNVSILFAD IEGFTSLASQ CTAQELVMTL NELFARFDKL DATA SEQUENCE AAENHCLRIK ILGDCYYCVS GLPEARADHA HCCVEMGMDM IEAISLVREM DATA SEQUENCE TGVNVNMRVG IHSGRVHCGV LGLRKWQFDV WSNDVTLANH MEAGGKAGRI DATA SEQUENCE HITKATLSYL NGDYEVEPGC GGERNAYLKE HSIETFLIL 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 377 M HA 0.000 nan 4.480 nan 0.000 0.227 377 M C 0.000 176.289 176.300 -0.018 0.000 1.140 377 M CA 0.000 55.306 55.300 0.010 0.000 0.988 377 M CB 0.000 32.620 32.600 0.033 0.000 1.302 378 M N -0.474 119.121 119.600 -0.009 0.000 2.615 378 M HA 0.406 4.886 4.480 -0.000 0.000 0.262 378 M C -0.470 175.705 176.300 -0.207 0.000 1.198 378 M CA 0.821 56.056 55.300 -0.109 0.000 1.165 378 M CB 0.628 33.154 32.600 -0.122 0.000 1.310 378 M HN 0.468 nan 8.290 nan 0.000 0.494 379 F N 0.208 120.107 119.950 -0.085 0.000 2.404 379 F HA 0.261 4.788 4.527 -0.000 0.000 0.339 379 F C 0.568 176.336 175.800 -0.053 0.000 1.105 379 F CA -0.681 57.272 58.000 -0.078 0.000 1.087 379 F CB 0.493 39.466 39.000 -0.046 0.000 1.143 379 F HN -0.006 nan 8.300 nan 0.000 0.491 380 H N 1.905 121.078 119.070 0.172 0.000 3.016 380 H HA -0.026 4.530 4.556 0.000 0.000 0.345 380 H C 0.272 175.659 175.328 0.098 0.000 1.066 380 H CA 0.234 56.357 56.048 0.125 0.000 1.390 380 H CB 0.539 30.380 29.762 0.132 0.000 1.344 380 H HN 0.466 nan 8.280 nan 0.000 0.605 381 K N 2.793 123.309 120.400 0.194 0.000 2.485 381 K HA 0.095 4.415 4.320 -0.000 0.000 0.277 381 K C -0.587 175.950 176.600 -0.106 0.000 0.990 381 K CA -0.028 56.242 56.287 -0.029 0.000 0.994 381 K CB 0.362 32.780 32.500 -0.137 0.000 0.906 381 K HN 0.509 nan 8.250 nan 0.000 0.488 382 I N 5.420 125.849 120.570 -0.236 0.000 2.411 382 I HA 0.161 4.331 4.170 -0.000 0.000 0.284 382 I C -1.240 174.709 176.117 -0.281 0.000 1.012 382 I CA -1.023 60.165 61.300 -0.187 0.000 1.119 382 I CB 0.584 38.504 38.000 -0.133 0.000 1.261 382 I HN 0.683 nan 8.210 nan 0.000 0.448 383 Y N 7.949 128.208 120.300 -0.068 0.000 2.623 383 Y HA 0.405 4.955 4.550 0.000 0.000 0.341 383 Y C 0.093 175.976 175.900 -0.027 0.000 1.292 383 Y CA -0.168 57.895 58.100 -0.061 0.000 1.840 383 Y CB -0.445 37.922 38.460 -0.155 0.000 1.865 383 Y HN 0.317 nan 8.280 nan 0.000 0.440 384 I N 2.258 122.870 120.570 0.071 0.000 2.730 384 I HA 0.380 4.550 4.170 -0.000 0.000 0.298 384 I C -1.006 175.187 176.117 0.126 0.000 1.089 384 I CA -1.127 60.247 61.300 0.124 0.000 1.041 384 I CB 2.620 40.636 38.000 0.026 0.000 1.235 384 I HN 0.281 nan 8.210 nan 0.000 0.423 385 Q N 4.623 124.533 119.800 0.184 0.000 2.268 385 Q HA 0.471 4.811 4.340 -0.000 0.000 0.266 385 Q C -1.346 174.622 176.000 -0.053 0.000 1.006 385 Q CA -1.081 54.755 55.803 0.055 0.000 0.824 385 Q CB 2.695 31.421 28.738 -0.021 0.000 1.306 385 Q HN 0.440 nan 8.270 nan 0.000 0.424 386 K N 1.793 122.094 120.400 -0.165 0.000 2.355 386 K HA 0.189 4.509 4.320 -0.000 0.000 0.270 386 K C -1.289 175.024 176.600 -0.478 0.000 1.003 386 K CA 0.136 56.179 56.287 -0.406 0.000 0.957 386 K CB 0.517 32.761 32.500 -0.426 0.000 0.939 386 K HN 0.768 nan 8.250 nan 0.000 0.482 387 H N 1.509 120.498 119.070 -0.134 0.000 3.149 387 H HA 0.172 4.728 4.556 -0.000 0.000 0.334 387 H C -1.466 173.806 175.328 -0.092 0.000 1.000 387 H CA -0.815 55.186 56.048 -0.078 0.000 1.415 387 H CB 1.415 31.152 29.762 -0.042 0.000 1.819 387 H HN 0.660 nan 8.280 nan 0.000 0.486 388 D N 1.449 121.882 120.400 0.056 0.000 2.388 388 D HA 0.198 4.838 4.640 -0.000 0.000 0.254 388 D C -0.150 176.119 176.300 -0.052 0.000 1.111 388 D CA -0.477 53.524 54.000 0.002 0.000 0.993 388 D CB 0.591 41.401 40.800 0.017 0.000 1.118 388 D HN 0.486 nan 8.370 nan 0.000 0.502 389 N N -0.122 118.515 118.700 -0.105 0.000 2.708 389 N HA -0.131 4.609 4.740 -0.000 0.000 0.255 389 N C -1.201 173.905 175.510 -0.673 0.000 1.046 389 N CA 0.617 53.502 53.050 -0.275 0.000 0.715 389 N CB -1.185 37.256 38.487 -0.076 0.000 0.895 389 N HN 0.272 nan 8.380 nan 0.000 0.545 390 V N -3.484 116.024 119.914 -0.677 0.000 3.102 390 V HA 0.906 5.026 4.120 -0.000 0.000 0.312 390 V C 0.279 176.038 176.094 -0.559 0.000 1.135 390 V CA -0.783 61.111 62.300 -0.677 0.000 1.022 390 V CB 2.650 34.300 31.823 -0.289 0.000 1.056 390 V HN 0.093 nan 8.190 nan 0.000 0.436 391 S N 1.896 117.390 115.700 -0.343 0.000 2.500 391 S HA 0.829 5.299 4.470 -0.000 0.000 0.301 391 S C -0.728 173.853 174.600 -0.032 0.000 1.092 391 S CA -0.353 57.781 58.200 -0.110 0.000 1.030 391 S CB 1.275 64.492 63.200 0.029 0.000 1.031 391 S HN 0.675 nan 8.310 nan 0.000 0.483 392 I N 2.977 123.576 120.570 0.047 0.000 2.382 392 I HA 0.448 4.618 4.170 -0.000 0.000 0.286 392 I C -0.647 175.564 176.117 0.156 0.000 1.002 392 I CA -0.304 61.052 61.300 0.093 0.000 1.135 392 I CB 1.321 39.432 38.000 0.185 0.000 1.288 392 I HN 0.437 nan 8.210 nan 0.000 0.448 393 L N 6.444 127.711 121.223 0.072 0.000 2.307 393 L HA 0.651 4.991 4.340 -0.000 0.000 0.284 393 L C -1.525 175.387 176.870 0.071 0.000 1.023 393 L CA -0.315 54.591 54.840 0.110 0.000 0.810 393 L CB 1.048 43.138 42.059 0.051 0.000 1.231 393 L HN 0.382 nan 8.230 nan 0.000 0.423 394 F N 3.588 123.575 119.950 0.062 0.000 2.540 394 F HA 0.773 5.300 4.527 -0.000 0.000 0.317 394 F C 0.105 175.957 175.800 0.088 0.000 1.104 394 F CA -0.375 57.661 58.000 0.060 0.000 0.913 394 F CB 2.220 41.194 39.000 -0.044 0.000 1.170 394 F HN 0.520 nan 8.300 nan 0.000 0.450 395 A N 2.480 125.487 122.820 0.312 0.000 2.475 395 A HA 0.708 5.028 4.320 -0.000 0.000 0.301 395 A C -1.916 175.821 177.584 0.256 0.000 1.059 395 A CA -0.535 51.657 52.037 0.258 0.000 0.710 395 A CB 1.820 20.974 19.000 0.256 0.000 1.288 395 A HN 0.741 nan 8.150 nan 0.000 0.408 396 D N 0.731 121.248 120.400 0.196 0.000 2.859 396 D HA 0.472 5.112 4.640 -0.000 0.000 0.223 396 D C -0.706 175.671 176.300 0.129 0.000 1.218 396 D CA -0.465 53.628 54.000 0.154 0.000 0.850 396 D CB 1.059 41.925 40.800 0.110 0.000 1.656 396 D HN 0.361 nan 8.370 nan 0.000 0.484 397 I N 2.070 122.700 120.570 0.100 0.000 2.575 397 I HA 0.171 4.341 4.170 -0.000 0.000 0.285 397 I C 0.622 176.808 176.117 0.116 0.000 1.085 397 I CA -0.038 61.321 61.300 0.098 0.000 1.403 397 I CB 1.074 39.115 38.000 0.069 0.000 1.409 397 I HN 0.559 nan 8.210 nan 0.000 0.557 398 E N 3.732 123.997 120.200 0.107 0.000 2.167 398 E HA 0.410 4.760 4.350 -0.000 0.000 0.284 398 E C 0.602 177.268 176.600 0.110 0.000 1.016 398 E CA -0.147 56.310 56.400 0.095 0.000 0.817 398 E CB 0.684 30.425 29.700 0.068 0.000 1.080 398 E HN 0.848 nan 8.360 nan 0.000 0.397 399 G N 4.607 113.475 108.800 0.114 0.000 2.272 399 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.280 399 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.280 399 G C 0.120 175.103 174.900 0.139 0.000 1.067 399 G CA 0.350 45.511 45.100 0.101 0.000 0.902 399 G HN 0.670 nan 8.290 nan 0.000 0.500 400 F N 0.761 120.727 119.950 0.027 0.000 2.186 400 F HA 0.006 4.533 4.527 -0.000 0.000 0.299 400 F C 2.456 178.268 175.800 0.020 0.000 1.090 400 F CA 2.414 60.429 58.000 0.025 0.000 1.307 400 F CB -0.260 38.766 39.000 0.043 0.000 1.019 400 F HN 0.173 nan 8.300 nan 0.000 0.489 401 T N -0.964 113.559 114.554 -0.052 0.000 2.788 401 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 401 T C 2.273 176.875 174.700 -0.164 0.000 1.044 401 T CA 1.594 63.596 62.100 -0.163 0.000 1.139 401 T CB -0.554 68.303 68.868 -0.018 0.000 0.867 401 T HN 0.334 nan 8.240 nan 0.000 0.454 402 S N 0.349 116.001 115.700 -0.081 0.000 2.383 402 S HA -0.024 4.446 4.470 -0.000 0.000 0.227 402 S C 1.900 176.447 174.600 -0.089 0.000 1.026 402 S CA 0.581 58.745 58.200 -0.060 0.000 0.981 402 S CB -0.308 62.883 63.200 -0.014 0.000 0.818 402 S HN 0.206 nan 8.310 nan 0.000 0.472 403 L N 1.681 122.837 121.223 -0.112 0.000 2.072 403 L HA 0.272 4.612 4.340 -0.000 0.000 0.205 403 L C 2.611 179.369 176.870 -0.187 0.000 1.079 403 L CA 1.668 56.443 54.840 -0.109 0.000 0.752 403 L CB -1.232 40.807 42.059 -0.033 0.000 0.906 403 L HN 0.366 nan 8.230 nan 0.000 0.436 404 A N -2.309 120.292 122.820 -0.365 0.000 2.178 404 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 404 A C 2.463 179.930 177.584 -0.195 0.000 1.157 404 A CA 1.636 53.461 52.037 -0.353 0.000 0.689 404 A CB -0.467 18.191 19.000 -0.570 0.000 0.787 404 A HN 0.405 nan 8.150 nan 0.000 0.465 405 S N -0.744 114.863 115.700 -0.155 0.000 2.425 405 S HA -0.069 4.401 4.470 -0.000 0.000 0.225 405 S C 2.149 176.707 174.600 -0.070 0.000 1.024 405 S CA 0.908 59.050 58.200 -0.097 0.000 0.951 405 S CB -0.102 63.051 63.200 -0.078 0.000 0.796 405 S HN 0.677 nan 8.310 nan 0.000 0.498 406 Q N 0.698 120.457 119.800 -0.068 0.000 2.033 406 Q HA 0.038 4.378 4.340 -0.000 0.000 0.196 406 Q C 1.603 177.578 176.000 -0.042 0.000 0.970 406 Q CA 0.708 56.483 55.803 -0.047 0.000 0.828 406 Q CB -1.069 27.646 28.738 -0.038 0.000 0.895 406 Q HN 0.714 nan 8.270 nan 0.000 0.440 407 C N -0.229 119.042 119.300 -0.049 0.000 2.349 407 C HA 0.684 5.144 4.460 -0.000 0.000 0.361 407 C C 0.943 175.908 174.990 -0.041 0.000 1.189 407 C CA -0.963 58.032 59.018 -0.039 0.000 2.155 407 C CB 0.924 28.644 27.740 -0.033 0.000 2.336 407 C HN 0.349 nan 8.230 nan 0.000 0.540 408 T N 0.640 115.176 114.554 -0.030 0.000 2.940 408 T HA 0.347 4.697 4.350 -0.000 0.000 0.309 408 T C 1.367 176.053 174.700 -0.024 0.000 1.056 408 T CA 0.518 62.603 62.100 -0.025 0.000 1.137 408 T CB 0.477 69.335 68.868 -0.018 0.000 0.976 408 T HN 1.443 nan 8.240 nan 0.000 0.547 409 A N 3.956 126.763 122.820 -0.022 0.000 1.997 409 A HA -0.196 4.124 4.320 -0.000 0.000 0.221 409 A C 2.252 179.835 177.584 -0.002 0.000 1.172 409 A CA 2.259 54.288 52.037 -0.013 0.000 0.645 409 A CB -0.681 18.315 19.000 -0.007 0.000 0.813 409 A HN 0.984 nan 8.150 nan 0.000 0.454 410 Q N -1.145 118.652 119.800 -0.005 0.000 1.965 410 Q HA -0.188 4.152 4.340 -0.000 0.000 0.200 410 Q C 2.222 178.218 176.000 -0.006 0.000 0.981 410 Q CA 1.406 57.208 55.803 -0.003 0.000 0.834 410 Q CB -0.304 28.431 28.738 -0.005 0.000 0.900 410 Q HN 0.832 nan 8.270 nan 0.000 0.426 411 E N 0.695 120.888 120.200 -0.012 0.000 2.130 411 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 411 E C 2.003 178.593 176.600 -0.016 0.000 0.998 411 E CA 0.889 57.279 56.400 -0.017 0.000 0.806 411 E CB -0.023 29.666 29.700 -0.019 0.000 0.738 411 E HN 0.184 nan 8.360 nan 0.000 0.459 412 L N 0.301 121.519 121.223 -0.009 0.000 1.994 412 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 412 L C 2.311 179.195 176.870 0.024 0.000 1.071 412 L CA 1.486 56.332 54.840 0.010 0.000 0.745 412 L CB -0.488 41.574 42.059 0.006 0.000 0.892 412 L HN 0.017 nan 8.230 nan 0.000 0.431 413 V N -0.321 119.608 119.914 0.025 0.000 2.594 413 V HA -0.293 3.827 4.120 -0.000 0.000 0.253 413 V C 2.488 178.570 176.094 -0.020 0.000 1.069 413 V CA 2.031 64.345 62.300 0.022 0.000 1.082 413 V CB -0.676 31.167 31.823 0.033 0.000 0.680 413 V HN 0.467 nan 8.190 nan 0.000 0.469 414 M N -0.456 119.128 119.600 -0.027 0.000 2.160 414 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 414 M C 2.304 178.556 176.300 -0.079 0.000 1.073 414 M CA 1.782 57.056 55.300 -0.044 0.000 1.142 414 M CB -0.665 31.916 32.600 -0.031 0.000 1.358 414 M HN 0.322 nan 8.290 nan 0.000 0.422 415 T N 1.244 115.750 114.554 -0.081 0.000 2.867 415 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 415 T C 1.712 176.284 174.700 -0.213 0.000 1.057 415 T CA 0.920 62.951 62.100 -0.114 0.000 1.136 415 T CB -0.211 68.612 68.868 -0.076 0.000 0.874 415 T HN 0.193 nan 8.240 nan 0.000 0.466 416 L N 1.644 122.730 121.223 -0.227 0.000 2.217 416 L HA 0.101 4.440 4.340 -0.000 0.000 0.211 416 L C 2.017 178.530 176.870 -0.594 0.000 1.107 416 L CA 1.363 55.929 54.840 -0.457 0.000 0.783 416 L CB -0.452 41.452 42.059 -0.258 0.000 0.919 416 L HN 0.146 nan 8.230 nan 0.000 0.442 417 N N -0.768 117.765 118.700 -0.279 0.000 2.290 417 N HA -0.206 4.534 4.740 -0.000 0.000 0.179 417 N C 1.839 177.242 175.510 -0.179 0.000 1.016 417 N CA 1.025 53.978 53.050 -0.163 0.000 0.871 417 N CB -0.008 38.444 38.487 -0.059 0.000 0.987 417 N HN 0.275 nan 8.380 nan 0.000 0.431 418 E N 0.000 120.088 120.200 -0.187 0.000 2.085 418 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 418 E C 1.735 178.202 176.600 -0.222 0.000 0.994 418 E CA 0.846 57.154 56.400 -0.155 0.000 0.801 418 E CB -0.430 29.194 29.700 -0.127 0.000 0.743 418 E HN 0.406 nan 8.360 nan 0.000 0.453 419 L N -0.593 120.391 121.223 -0.397 0.000 1.988 419 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 419 L C 1.952 178.370 176.870 -0.754 0.000 1.071 419 L CA 1.648 56.115 54.840 -0.621 0.000 0.744 419 L CB -0.729 40.824 42.059 -0.844 0.000 0.893 419 L HN 0.140 nan 8.230 nan 0.000 0.433 420 F N 0.205 119.767 119.950 -0.648 0.000 2.250 420 F HA -0.114 4.413 4.527 -0.000 0.000 0.301 420 F C 2.518 178.203 175.800 -0.191 0.000 1.077 420 F CA 0.609 58.313 58.000 -0.493 0.000 1.348 420 F CB -1.857 37.022 39.000 -0.202 0.000 1.040 420 F HN 0.228 nan 8.300 nan 0.000 0.509 421 A N 0.501 123.337 122.820 0.026 0.000 1.873 421 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 421 A C 2.424 180.049 177.584 0.069 0.000 1.186 421 A CA 1.359 53.425 52.037 0.050 0.000 0.616 421 A CB -0.581 18.427 19.000 0.013 0.000 0.823 421 A HN 0.299 nan 8.150 nan 0.000 0.442 422 R N -1.476 119.056 120.500 0.053 0.000 2.081 422 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 422 R C 1.868 178.318 176.300 0.250 0.000 1.131 422 R CA 1.467 57.642 56.100 0.126 0.000 0.960 422 R CB -0.529 29.853 30.300 0.137 0.000 0.856 422 R HN 0.485 nan 8.270 nan 0.000 0.436 423 F N 1.737 121.654 119.950 -0.055 0.000 2.095 423 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 423 F C 2.088 177.878 175.800 -0.016 0.000 1.104 423 F CA 0.893 58.809 58.000 -0.139 0.000 1.232 423 F CB -0.821 37.877 39.000 -0.504 0.000 0.987 423 F HN -0.011 nan 8.300 nan 0.000 0.475 424 D N 0.141 120.696 120.400 0.259 0.000 2.178 424 D HA -0.142 4.498 4.640 -0.000 0.000 0.201 424 D C 2.151 178.515 176.300 0.107 0.000 0.980 424 D CA 1.020 55.137 54.000 0.195 0.000 0.842 424 D CB -0.126 40.768 40.800 0.157 0.000 0.948 424 D HN 0.325 nan 8.370 nan 0.000 0.472 425 K N 0.180 120.634 120.400 0.090 0.000 2.031 425 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 425 K C 2.343 178.957 176.600 0.023 0.000 1.049 425 K CA 0.449 56.764 56.287 0.046 0.000 0.939 425 K CB -0.092 32.433 32.500 0.042 0.000 0.717 425 K HN 0.104 nan 8.250 nan 0.000 0.438 426 L N 0.786 122.029 121.223 0.033 0.000 2.191 426 L HA -0.164 4.175 4.340 -0.000 0.000 0.212 426 L C 2.525 179.379 176.870 -0.027 0.000 1.103 426 L CA 0.918 55.752 54.840 -0.010 0.000 0.769 426 L CB -0.590 41.451 42.059 -0.030 0.000 0.908 426 L HN 0.201 nan 8.230 nan 0.000 0.438 427 A N 0.100 122.929 122.820 0.014 0.000 1.972 427 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 427 A C 2.542 180.105 177.584 -0.034 0.000 1.169 427 A CA 1.664 53.709 52.037 0.012 0.000 0.635 427 A CB -0.533 18.511 19.000 0.073 0.000 0.810 427 A HN 0.393 nan 8.150 nan 0.000 0.446 428 A N -0.030 122.766 122.820 -0.041 0.000 1.897 428 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 428 A C 1.873 179.355 177.584 -0.171 0.000 1.181 428 A CA 1.417 53.411 52.037 -0.071 0.000 0.620 428 A CB -0.451 18.525 19.000 -0.040 0.000 0.821 428 A HN 0.606 nan 8.150 nan 0.000 0.443 429 E N 0.359 120.459 120.200 -0.167 0.000 2.106 429 E HA -0.132 4.217 4.350 -0.000 0.000 0.192 429 E C 0.722 177.059 176.600 -0.438 0.000 0.984 429 E CA 1.095 57.350 56.400 -0.242 0.000 0.806 429 E CB -0.158 29.468 29.700 -0.122 0.000 0.750 429 E HN 0.495 nan 8.360 nan 0.000 0.458 430 N N 0.470 118.995 118.700 -0.292 0.000 2.322 430 N HA -0.020 4.720 4.740 -0.000 0.000 0.194 430 N C -0.592 174.833 175.510 -0.142 0.000 1.126 430 N CA 0.317 53.243 53.050 -0.206 0.000 0.845 430 N CB 0.174 38.626 38.487 -0.059 0.000 0.976 430 N HN 0.236 nan 8.380 nan 0.000 0.475 431 H N -2.342 116.732 119.070 0.007 0.000 2.862 431 H HA -0.161 4.395 4.556 -0.000 0.000 0.290 431 H C -0.375 174.952 175.328 -0.003 0.000 1.211 431 H CA 0.364 56.413 56.048 0.002 0.000 1.140 431 H CB -2.347 27.419 29.762 0.006 0.000 1.341 431 H HN 0.246 nan 8.280 nan 0.000 0.392 432 C N 1.058 120.380 119.300 0.038 0.000 2.366 432 C HA 0.593 5.053 4.460 -0.000 0.000 0.345 432 C C 0.850 175.834 174.990 -0.010 0.000 1.209 432 C CA -0.899 58.128 59.018 0.015 0.000 2.050 432 C CB 1.553 29.296 27.740 0.004 0.000 2.359 432 C HN 0.399 nan 8.230 nan 0.000 0.527 433 L N 4.131 125.335 121.223 -0.031 0.000 2.294 433 L HA 0.481 4.820 4.340 -0.000 0.000 0.283 433 L C 0.236 177.042 176.870 -0.106 0.000 1.015 433 L CA -0.046 54.766 54.840 -0.047 0.000 0.831 433 L CB 0.269 42.315 42.059 -0.022 0.000 1.217 433 L HN 0.576 nan 8.230 nan 0.000 0.420 434 R N 4.330 124.748 120.500 -0.136 0.000 2.537 434 R HA 0.157 4.497 4.340 -0.000 0.000 0.280 434 R C 0.326 176.417 176.300 -0.349 0.000 1.058 434 R CA 0.095 56.020 56.100 -0.292 0.000 1.057 434 R CB 0.557 30.716 30.300 -0.235 0.000 0.973 434 R HN 0.747 nan 8.270 nan 0.000 0.438 435 I N 2.714 122.907 120.570 -0.628 0.000 4.169 435 I HA 0.097 4.267 4.170 -0.000 0.000 0.230 435 I C 0.669 176.356 176.117 -0.717 0.000 1.009 435 I CA 0.835 61.712 61.300 -0.706 0.000 1.554 435 I CB -0.626 36.691 38.000 -1.137 0.000 1.437 435 I HN 0.475 nan 8.210 nan 0.000 0.458 436 K N 0.088 119.844 120.400 -1.073 0.000 2.263 436 K HA 0.683 5.003 4.320 -0.000 0.000 0.249 436 K C -1.130 175.146 176.600 -0.541 0.000 1.076 436 K CA -0.655 55.267 56.287 -0.610 0.000 0.884 436 K CB 2.921 35.220 32.500 -0.336 0.000 1.394 436 K HN 0.020 nan 8.250 nan 0.000 0.476 437 I N 2.562 122.964 120.570 -0.280 0.000 2.531 437 I HA 0.216 4.385 4.170 -0.000 0.000 0.283 437 I C -1.119 174.964 176.117 -0.058 0.000 1.083 437 I CA -0.471 60.690 61.300 -0.232 0.000 1.071 437 I CB 1.292 39.114 38.000 -0.296 0.000 1.210 437 I HN 0.268 nan 8.210 nan 0.000 0.450 438 L N 6.706 127.935 121.223 0.010 0.000 2.360 438 L HA 0.539 4.879 4.340 -0.000 0.000 0.265 438 L C 1.206 178.095 176.870 0.032 0.000 1.066 438 L CA -0.172 54.694 54.840 0.044 0.000 0.929 438 L CB 0.416 42.516 42.059 0.068 0.000 1.306 438 L HN 0.964 nan 8.230 nan 0.000 0.434 439 G N 2.810 111.634 108.800 0.040 0.000 3.879 439 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.318 439 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.318 439 G C 0.590 175.365 174.900 -0.208 0.000 1.344 439 G CA 0.558 45.646 45.100 -0.020 0.000 1.024 439 G HN 0.739 nan 8.290 nan 0.000 0.681 440 D N 0.144 120.321 120.400 -0.371 0.000 2.469 440 D HA 0.274 4.914 4.640 -0.000 0.000 0.213 440 D C 0.762 177.094 176.300 0.052 0.000 1.135 440 D CA 0.590 54.399 54.000 -0.318 0.000 0.834 440 D CB -0.496 39.829 40.800 -0.792 0.000 1.009 440 D HN 0.656 nan 8.370 nan 0.000 0.507 441 C N 1.521 120.854 119.300 0.055 0.000 2.415 441 C HA 0.554 5.014 4.460 -0.000 0.000 0.369 441 C C -0.970 174.101 174.990 0.136 0.000 1.279 441 C CA -0.555 58.539 59.018 0.126 0.000 1.886 441 C CB -1.342 26.458 27.740 0.100 0.000 2.468 441 C HN 0.339 nan 8.230 nan 0.000 0.553 442 Y N 7.111 127.432 120.300 0.035 0.000 2.338 442 Y HA 0.643 5.193 4.550 -0.000 0.000 0.333 442 Y C -0.815 175.076 175.900 -0.015 0.000 0.968 442 Y CA -0.720 57.329 58.100 -0.085 0.000 1.123 442 Y CB 0.816 39.212 38.460 -0.107 0.000 1.165 442 Y HN 0.766 nan 8.280 nan 0.000 0.452 443 Y N 4.218 124.082 120.300 -0.726 0.000 2.492 443 Y HA 0.759 5.309 4.550 -0.000 0.000 0.346 443 Y C -1.207 174.277 175.900 -0.693 0.000 0.997 443 Y CA -2.305 55.333 58.100 -0.769 0.000 1.025 443 Y CB 0.579 38.212 38.460 -1.377 0.000 1.263 443 Y HN 0.798 nan 8.280 nan 0.000 0.454 444 C N 2.335 121.397 119.300 -0.396 0.000 2.985 444 C HA 0.947 5.406 4.460 -0.000 0.000 0.314 444 C C -0.570 174.314 174.990 -0.176 0.000 1.215 444 C CA -0.690 58.137 59.018 -0.317 0.000 1.414 444 C CB 1.062 28.694 27.740 -0.180 0.000 1.842 444 C HN 1.394 nan 8.230 nan 0.000 0.477 445 V N 0.454 120.282 119.914 -0.143 0.000 2.680 445 V HA 0.839 4.959 4.120 -0.000 0.000 0.309 445 V C -0.119 175.941 176.094 -0.056 0.000 1.052 445 V CA -0.053 62.194 62.300 -0.087 0.000 0.908 445 V CB 1.324 33.090 31.823 -0.095 0.000 1.001 445 V HN 1.315 nan 8.190 nan 0.000 0.431 446 S N 2.966 118.643 115.700 -0.038 0.000 2.617 446 S HA 0.733 5.202 4.470 -0.000 0.000 0.283 446 S C 1.028 175.597 174.600 -0.052 0.000 1.189 446 S CA 0.659 58.857 58.200 -0.003 0.000 1.036 446 S CB 0.904 64.140 63.200 0.061 0.000 1.014 446 S HN 2.816 nan 8.310 nan 0.000 0.522 447 G N 1.495 110.277 108.800 -0.029 0.000 2.131 447 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.223 447 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.223 447 G C -0.716 174.097 174.900 -0.145 0.000 0.990 447 G CA 0.166 45.217 45.100 -0.082 0.000 0.671 447 G HN 0.806 nan 8.290 nan 0.000 0.521 448 L N 0.248 121.403 121.223 -0.113 0.000 2.434 448 L HA 0.738 5.078 4.340 -0.000 0.000 0.260 448 L C -1.229 175.589 176.870 -0.086 0.000 0.983 448 L CA -1.622 53.131 54.840 -0.144 0.000 0.820 448 L CB 1.869 43.868 42.059 -0.101 0.000 1.361 448 L HN -0.099 nan 8.230 nan 0.000 0.410 449 P HA 0.005 nan 4.420 nan 0.000 0.224 449 P C -0.029 177.172 177.300 -0.165 0.000 1.157 449 P CA 0.358 63.372 63.100 -0.144 0.000 0.799 449 P CB 0.604 32.242 31.700 -0.103 0.000 0.809 450 E N 0.768 120.908 120.200 -0.101 0.000 2.259 450 E HA 0.456 4.806 4.350 -0.000 0.000 0.281 450 E C -0.425 176.127 176.600 -0.080 0.000 1.027 450 E CA -0.592 55.765 56.400 -0.071 0.000 0.838 450 E CB 0.672 30.347 29.700 -0.041 0.000 1.066 450 E HN 0.125 nan 8.360 nan 0.000 0.401 451 A N 5.022 127.804 122.820 -0.063 0.000 2.540 451 A HA 0.226 4.546 4.320 -0.000 0.000 0.239 451 A C -0.009 177.563 177.584 -0.021 0.000 1.061 451 A CA 0.354 52.364 52.037 -0.045 0.000 0.758 451 A CB 0.152 19.146 19.000 -0.010 0.000 0.991 451 A HN 0.649 nan 8.150 nan 0.000 0.502 452 R N 2.100 122.604 120.500 0.007 0.000 2.510 452 R HA 0.480 4.820 4.340 -0.000 0.000 0.294 452 R C 0.517 176.860 176.300 0.073 0.000 1.056 452 R CA 0.147 56.257 56.100 0.018 0.000 0.918 452 R CB 1.311 31.614 30.300 0.005 0.000 1.187 452 R HN 0.834 nan 8.270 nan 0.000 0.437 453 A N 2.535 125.361 122.820 0.010 0.000 2.209 453 A HA -0.087 4.233 4.320 -0.000 0.000 0.212 453 A C 1.188 178.700 177.584 -0.119 0.000 1.158 453 A CA 1.236 53.249 52.037 -0.039 0.000 0.742 453 A CB -0.105 18.882 19.000 -0.022 0.000 0.790 453 A HN 0.779 nan 8.150 nan 0.000 0.472 454 D N -0.838 119.523 120.400 -0.065 0.000 2.350 454 D HA -0.023 4.617 4.640 -0.000 0.000 0.213 454 D C 1.521 177.869 176.300 0.079 0.000 1.031 454 D CA 0.697 54.684 54.000 -0.022 0.000 0.861 454 D CB -0.237 40.519 40.800 -0.074 0.000 0.926 454 D HN 0.738 nan 8.370 nan 0.000 0.520 455 H N 0.410 119.505 119.070 0.042 0.000 2.275 455 H HA -0.277 4.279 4.556 -0.000 0.000 0.287 455 H C 1.911 177.254 175.328 0.025 0.000 1.097 455 H CA 2.472 58.521 56.048 0.001 0.000 1.169 455 H CB -1.194 28.511 29.762 -0.096 0.000 1.349 455 H HN 0.017 nan 8.280 nan 0.000 0.501 456 A N 0.630 123.475 122.820 0.042 0.000 2.042 456 A HA -0.285 4.035 4.320 -0.000 0.000 0.222 456 A C 2.038 179.595 177.584 -0.046 0.000 1.167 456 A CA 2.072 54.128 52.037 0.032 0.000 0.649 456 A CB -1.009 17.953 19.000 -0.064 0.000 0.809 456 A HN 0.828 nan 8.150 nan 0.000 0.457 457 H N -1.788 117.323 119.070 0.068 0.000 2.470 457 H HA -0.025 4.531 4.556 -0.000 0.000 0.289 457 H C 2.137 177.521 175.328 0.094 0.000 1.033 457 H CA 1.221 57.352 56.048 0.137 0.000 1.331 457 H CB -0.463 29.396 29.762 0.162 0.000 1.414 457 H HN 0.529 nan 8.280 nan 0.000 0.545 458 C N -0.247 119.179 119.300 0.210 0.000 2.436 458 C HA -0.163 4.297 4.460 -0.000 0.000 0.277 458 C C 2.894 177.930 174.990 0.076 0.000 1.241 458 C CA 0.820 59.931 59.018 0.154 0.000 1.721 458 C CB -0.775 27.063 27.740 0.162 0.000 2.043 458 C HN 0.691 nan 8.230 nan 0.000 0.472 459 C N 0.264 119.597 119.300 0.055 0.000 2.425 459 C HA -0.070 4.390 4.460 -0.000 0.000 0.277 459 C C 2.743 177.713 174.990 -0.034 0.000 1.280 459 C CA 0.939 59.965 59.018 0.014 0.000 1.744 459 C CB -1.353 26.402 27.740 0.025 0.000 1.989 459 C HN 0.545 nan 8.230 nan 0.000 0.491 460 V N 0.802 120.670 119.914 -0.077 0.000 2.307 460 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 460 V C 2.569 178.567 176.094 -0.160 0.000 1.045 460 V CA 1.812 63.988 62.300 -0.207 0.000 1.024 460 V CB -0.624 30.900 31.823 -0.500 0.000 0.651 460 V HN 0.487 nan 8.190 nan 0.000 0.449 461 E N -0.591 119.574 120.200 -0.060 0.000 2.153 461 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 461 E C 2.024 178.602 176.600 -0.036 0.000 0.988 461 E CA 1.324 57.722 56.400 -0.004 0.000 0.811 461 E CB -0.341 29.405 29.700 0.076 0.000 0.746 461 E HN 0.512 nan 8.360 nan 0.000 0.466 462 M N 0.359 119.932 119.600 -0.044 0.000 2.067 462 M HA -0.045 4.435 4.480 -0.000 0.000 0.260 462 M C 2.091 178.311 176.300 -0.133 0.000 1.069 462 M CA 2.102 57.355 55.300 -0.078 0.000 1.117 462 M CB -0.892 31.677 32.600 -0.051 0.000 1.334 462 M HN 0.064 nan 8.290 nan 0.000 0.407 463 G N -0.059 108.675 108.800 -0.110 0.000 2.422 463 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 463 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 463 G C 1.470 176.302 174.900 -0.114 0.000 1.146 463 G CA 1.052 46.081 45.100 -0.119 0.000 0.769 463 G HN 0.415 nan 8.290 nan 0.000 0.547 464 M N 1.072 120.617 119.600 -0.092 0.000 2.082 464 M HA -0.087 4.393 4.480 -0.000 0.000 0.258 464 M C 2.146 178.407 176.300 -0.065 0.000 1.071 464 M CA 1.478 56.741 55.300 -0.062 0.000 1.103 464 M CB -1.037 31.541 32.600 -0.036 0.000 1.307 464 M HN 0.126 nan 8.290 nan 0.000 0.409 465 D N -0.028 120.325 120.400 -0.078 0.000 2.149 465 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 465 D C 2.085 178.302 176.300 -0.138 0.000 0.990 465 D CA 1.141 55.092 54.000 -0.082 0.000 0.839 465 D CB -0.234 40.521 40.800 -0.076 0.000 0.948 465 D HN 0.374 nan 8.370 nan 0.000 0.460 466 M N 0.111 119.553 119.600 -0.264 0.000 2.082 466 M HA -0.173 4.307 4.480 -0.000 0.000 0.258 466 M C 2.341 178.526 176.300 -0.192 0.000 1.069 466 M CA 1.263 56.278 55.300 -0.476 0.000 1.102 466 M CB -0.298 31.900 32.600 -0.669 0.000 1.336 466 M HN 0.011 nan 8.290 nan 0.000 0.404 467 I N -0.365 120.142 120.570 -0.106 0.000 2.208 467 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 467 I C 2.451 178.573 176.117 0.010 0.000 1.097 467 I CA 1.490 62.776 61.300 -0.022 0.000 1.363 467 I CB -0.533 37.458 38.000 -0.015 0.000 1.051 467 I HN 0.409 nan 8.210 nan 0.000 0.413 468 E N 1.116 121.316 120.200 -0.001 0.000 2.072 468 E HA -0.208 4.141 4.350 -0.000 0.000 0.191 468 E C 2.318 178.942 176.600 0.041 0.000 0.985 468 E CA 1.121 57.531 56.400 0.017 0.000 0.801 468 E CB -0.006 29.700 29.700 0.009 0.000 0.750 468 E HN 0.472 nan 8.360 nan 0.000 0.452 469 A N 1.104 123.960 122.820 0.061 0.000 1.908 469 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 469 A C 2.121 179.795 177.584 0.150 0.000 1.181 469 A CA 1.516 53.633 52.037 0.134 0.000 0.627 469 A CB -0.687 18.468 19.000 0.259 0.000 0.818 469 A HN 0.325 nan 8.150 nan 0.000 0.445 470 I N -0.970 119.705 120.570 0.174 0.000 2.286 470 I HA -0.196 3.973 4.170 -0.000 0.000 0.248 470 I C 2.728 178.882 176.117 0.063 0.000 1.115 470 I CA 1.312 62.691 61.300 0.132 0.000 1.392 470 I CB -0.352 37.736 38.000 0.147 0.000 1.065 470 I HN 0.272 nan 8.210 nan 0.000 0.418 471 S N 0.839 116.571 115.700 0.053 0.000 2.368 471 S HA -0.096 4.373 4.470 -0.000 0.000 0.225 471 S C 2.006 176.620 174.600 0.024 0.000 1.030 471 S CA 1.355 59.575 58.200 0.033 0.000 0.999 471 S CB -0.218 62.999 63.200 0.028 0.000 0.844 471 S HN 0.317 nan 8.310 nan 0.000 0.459 472 L N 0.650 121.890 121.223 0.027 0.000 2.109 472 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 472 L C 2.255 179.129 176.870 0.006 0.000 1.086 472 L CA 0.676 55.526 54.840 0.017 0.000 0.760 472 L CB -0.516 41.555 42.059 0.020 0.000 0.910 472 L HN 0.199 nan 8.230 nan 0.000 0.437 473 V N -0.128 119.788 119.914 0.003 0.000 2.515 473 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 473 V C 2.627 178.708 176.094 -0.022 0.000 1.058 473 V CA 1.604 63.889 62.300 -0.025 0.000 1.064 473 V CB -0.669 31.120 31.823 -0.057 0.000 0.675 473 V HN 0.444 nan 8.190 nan 0.000 0.461 474 R N -0.159 120.337 120.500 -0.007 0.000 2.115 474 R HA -0.166 4.174 4.340 -0.000 0.000 0.226 474 R C 2.273 178.571 176.300 -0.003 0.000 1.100 474 R CA 1.492 57.590 56.100 -0.004 0.000 0.980 474 R CB 0.027 30.332 30.300 0.008 0.000 0.875 474 R HN 0.522 nan 8.270 nan 0.000 0.445 475 E N 0.960 121.159 120.200 -0.000 0.000 2.015 475 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 475 E C 2.041 178.639 176.600 -0.004 0.000 0.991 475 E CA 2.075 58.475 56.400 0.000 0.000 0.802 475 E CB -0.123 29.579 29.700 0.004 0.000 0.759 475 E HN 0.449 nan 8.360 nan 0.000 0.447 476 M N -1.690 117.906 119.600 -0.007 0.000 2.419 476 M HA 0.065 4.545 4.480 -0.000 0.000 0.264 476 M C 1.511 177.802 176.300 -0.014 0.000 1.082 476 M CA 1.636 56.930 55.300 -0.010 0.000 1.119 476 M CB 0.023 32.616 32.600 -0.011 0.000 1.398 476 M HN -0.127 nan 8.290 nan 0.000 0.453 477 T N 0.506 115.049 114.554 -0.018 0.000 2.939 477 T HA 0.277 4.627 4.350 -0.000 0.000 0.254 477 T C 1.416 176.107 174.700 -0.016 0.000 1.041 477 T CA 1.186 63.274 62.100 -0.021 0.000 1.142 477 T CB -0.071 68.778 68.868 -0.031 0.000 0.874 477 T HN 0.753 nan 8.240 nan 0.000 0.452 478 G N 1.057 109.850 108.800 -0.012 0.000 2.131 478 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.223 478 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.223 478 G C 0.071 174.966 174.900 -0.008 0.000 0.990 478 G CA -0.071 45.024 45.100 -0.008 0.000 0.671 478 G HN 0.534 nan 8.290 nan 0.000 0.521 479 V N 0.901 120.808 119.914 -0.010 0.000 2.427 479 V HA 0.450 4.570 4.120 -0.000 0.000 0.286 479 V C 0.711 176.804 176.094 -0.001 0.000 1.034 479 V CA -0.814 61.481 62.300 -0.008 0.000 0.893 479 V CB 1.682 33.496 31.823 -0.014 0.000 0.982 479 V HN 0.317 nan 8.190 nan 0.000 0.452 480 N N 4.433 123.136 118.700 0.006 0.000 2.814 480 N HA 0.024 4.764 4.740 -0.000 0.000 0.304 480 N C -0.451 175.073 175.510 0.024 0.000 1.211 480 N CA 0.034 53.092 53.050 0.014 0.000 1.158 480 N CB -0.222 38.273 38.487 0.014 0.000 1.458 480 N HN 0.522 nan 8.380 nan 0.000 0.519 481 V N 0.295 120.222 119.914 0.021 0.000 2.427 481 V HA 0.629 4.749 4.120 -0.000 0.000 0.286 481 V C -0.061 176.058 176.094 0.042 0.000 1.034 481 V CA -0.996 61.322 62.300 0.030 0.000 0.893 481 V CB 1.494 33.321 31.823 0.007 0.000 0.982 481 V HN 0.296 nan 8.190 nan 0.000 0.452 482 N N 4.577 123.311 118.700 0.056 0.000 2.277 482 N HA 0.689 5.429 4.740 -0.000 0.000 0.286 482 N C -1.303 174.254 175.510 0.079 0.000 1.140 482 N CA -0.603 52.484 53.050 0.061 0.000 0.799 482 N CB 2.673 41.189 38.487 0.049 0.000 1.596 482 N HN 0.648 nan 8.380 nan 0.000 0.473 483 M N 1.011 120.663 119.600 0.086 0.000 2.572 483 M HA 0.451 4.931 4.480 -0.000 0.000 0.299 483 M C -0.671 175.679 176.300 0.083 0.000 1.205 483 M CA -0.635 54.728 55.300 0.104 0.000 0.876 483 M CB 3.133 35.825 32.600 0.153 0.000 1.728 483 M HN 0.119 nan 8.290 nan 0.000 0.458 484 R N 1.225 121.779 120.500 0.091 0.000 2.295 484 R HA 0.622 4.962 4.340 -0.000 0.000 0.324 484 R C -1.295 175.067 176.300 0.104 0.000 0.968 484 R CA -0.656 55.491 56.100 0.080 0.000 0.837 484 R CB 1.517 31.857 30.300 0.068 0.000 1.133 484 R HN 0.416 nan 8.270 nan 0.000 0.450 485 V N 1.839 121.810 119.914 0.096 0.000 2.394 485 V HA 0.571 4.691 4.120 -0.000 0.000 0.282 485 V C 0.556 176.737 176.094 0.144 0.000 1.031 485 V CA -0.823 61.542 62.300 0.108 0.000 0.881 485 V CB 1.614 33.472 31.823 0.058 0.000 0.982 485 V HN 0.938 nan 8.190 nan 0.000 0.451 486 G N 5.059 113.960 108.800 0.167 0.000 2.626 486 G HA2 0.775 4.735 3.960 -0.000 0.000 0.304 486 G HA3 0.775 4.735 3.960 -0.000 0.000 0.304 486 G C -1.042 173.961 174.900 0.172 0.000 1.385 486 G CA -0.463 44.737 45.100 0.168 0.000 0.957 486 G HN 0.604 nan 8.290 nan 0.000 0.504 487 I N 1.036 121.684 120.570 0.130 0.000 2.689 487 I HA 0.565 4.735 4.170 -0.000 0.000 0.299 487 I C -0.585 175.635 176.117 0.171 0.000 1.059 487 I CA -1.054 60.329 61.300 0.139 0.000 1.055 487 I CB 2.819 40.866 38.000 0.079 0.000 1.243 487 I HN 0.661 nan 8.210 nan 0.000 0.425 488 H N 2.392 121.510 119.070 0.080 0.000 3.046 488 H HA 0.582 5.138 4.556 -0.000 0.000 0.361 488 H C -1.730 173.656 175.328 0.096 0.000 1.235 488 H CA -0.363 55.732 56.048 0.079 0.000 1.146 488 H CB 2.068 31.866 29.762 0.060 0.000 1.859 488 H HN 0.531 nan 8.280 nan 0.000 0.548 489 S N 1.887 117.194 115.700 -0.655 0.000 2.521 489 S HA 0.813 5.283 4.470 -0.000 0.000 0.295 489 S C -0.286 174.145 174.600 -0.281 0.000 1.098 489 S CA -0.008 58.023 58.200 -0.283 0.000 0.999 489 S CB 1.619 64.855 63.200 0.061 0.000 1.034 489 S HN 1.051 nan 8.310 nan 0.000 0.483 490 G N 1.959 110.721 108.800 -0.064 0.000 2.364 490 G HA2 0.408 4.368 3.960 -0.000 0.000 0.286 490 G HA3 0.408 4.368 3.960 -0.000 0.000 0.286 490 G C -1.498 173.415 174.900 0.021 0.000 1.241 490 G CA -0.974 44.161 45.100 0.059 0.000 0.887 490 G HN 0.799 nan 8.290 nan 0.000 0.484 491 R N -1.240 119.292 120.500 0.053 0.000 2.543 491 R HA 0.831 5.171 4.340 -0.000 0.000 0.268 491 R C -1.133 175.184 176.300 0.028 0.000 1.067 491 R CA -0.630 55.479 56.100 0.015 0.000 1.142 491 R CB 1.704 32.002 30.300 -0.003 0.000 1.110 491 R HN 0.520 nan 8.270 nan 0.000 0.549 492 V N 0.590 120.507 119.914 0.004 0.000 2.969 492 V HA 0.229 4.349 4.120 -0.000 0.000 0.304 492 V C -1.275 174.841 176.094 0.037 0.000 1.192 492 V CA -0.832 61.495 62.300 0.045 0.000 0.962 492 V CB 2.166 34.009 31.823 0.033 0.000 1.045 492 V HN 0.843 nan 8.190 nan 0.000 0.428 493 H N 2.058 121.215 119.070 0.144 0.000 2.479 493 H HA 0.795 5.351 4.556 -0.000 0.000 0.335 493 H C -0.143 175.318 175.328 0.222 0.000 1.142 493 H CA 0.120 56.283 56.048 0.190 0.000 1.234 493 H CB 1.502 31.404 29.762 0.233 0.000 1.503 493 H HN 0.998 nan 8.280 nan 0.000 0.510 494 C N 1.644 121.173 119.300 0.382 0.000 3.239 494 C HA 0.965 5.425 4.460 -0.000 0.000 0.317 494 C C 0.391 175.577 174.990 0.326 0.000 1.310 494 C CA 0.270 59.385 59.018 0.161 0.000 1.371 494 C CB 1.033 28.727 27.740 -0.076 0.000 1.714 494 C HN 1.080 nan 8.230 nan 0.000 0.473 495 G N 0.412 109.329 108.800 0.194 0.000 2.480 495 G HA2 0.588 4.548 3.960 -0.000 0.000 0.109 495 G HA3 0.588 4.548 3.960 -0.000 0.000 0.109 495 G C -0.871 174.175 174.900 0.244 0.000 1.172 495 G CA 0.816 46.131 45.100 0.358 0.000 1.091 495 G HN 2.443 nan 8.290 nan 0.000 0.464 496 V N -2.353 117.620 119.914 0.099 0.000 3.181 496 V HA 0.965 5.085 4.120 -0.000 0.000 0.308 496 V C -1.210 174.790 176.094 -0.157 0.000 1.214 496 V CA -1.078 61.146 62.300 -0.127 0.000 1.053 496 V CB 1.810 33.181 31.823 -0.754 0.000 1.069 496 V HN 1.128 nan 8.190 nan 0.000 0.441 497 L N 1.377 122.515 121.223 -0.142 0.000 2.371 497 L HA 1.065 5.405 4.340 -0.000 0.000 0.262 497 L C 0.694 177.582 176.870 0.030 0.000 1.006 497 L CA 1.158 55.958 54.840 -0.066 0.000 0.818 497 L CB 1.423 43.484 42.059 0.002 0.000 1.354 497 L HN 1.663 nan 8.230 nan 0.000 0.415 498 G N 1.266 110.116 108.800 0.084 0.000 2.542 498 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.235 498 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.235 498 G C 0.190 175.274 174.900 0.306 0.000 1.286 498 G CA 0.080 45.273 45.100 0.154 0.000 0.904 498 G HN 0.608 nan 8.290 nan 0.000 0.577 499 L N -0.443 120.932 121.223 0.252 0.000 2.694 499 L HA 0.378 4.718 4.340 -0.000 0.000 0.228 499 L C 1.470 178.355 176.870 0.025 0.000 1.048 499 L CA -0.094 54.852 54.840 0.177 0.000 0.887 499 L CB 0.090 42.151 42.059 0.002 0.000 1.265 499 L HN 0.392 nan 8.230 nan 0.000 0.492 500 R N 1.066 121.605 120.500 0.064 0.000 2.732 500 R HA 0.347 4.687 4.340 -0.000 0.000 0.278 500 R C -0.422 175.931 176.300 0.089 0.000 0.976 500 R CA -0.828 55.264 56.100 -0.014 0.000 0.963 500 R CB 1.183 31.478 30.300 -0.008 0.000 1.150 500 R HN -0.094 nan 8.270 nan 0.000 0.478 501 K N 0.833 121.248 120.400 0.026 0.000 3.257 501 K HA -0.154 4.166 4.320 -0.000 0.000 0.270 501 K C -0.792 175.952 176.600 0.240 0.000 0.984 501 K CA 0.599 56.943 56.287 0.095 0.000 0.739 501 K CB -1.032 31.517 32.500 0.082 0.000 1.351 501 K HN 0.511 nan 8.250 nan 0.000 0.463 502 W N 1.420 122.724 121.300 0.007 0.000 2.223 502 W HA 0.148 4.808 4.660 -0.000 0.000 0.334 502 W C 1.008 177.546 176.519 0.032 0.000 1.334 502 W CA 0.161 57.521 57.345 0.024 0.000 1.246 502 W CB 0.279 29.738 29.460 -0.002 0.000 1.184 502 W HN 0.156 nan 8.180 nan 0.000 0.563 503 Q N 2.974 122.915 119.800 0.235 0.000 2.275 503 Q HA 0.132 4.472 4.340 -0.000 0.000 0.258 503 Q C -1.000 175.057 176.000 0.096 0.000 0.960 503 Q CA -1.103 54.781 55.803 0.134 0.000 0.801 503 Q CB 2.013 30.792 28.738 0.069 0.000 1.302 503 Q HN 0.231 nan 8.270 nan 0.000 0.433 504 F N 3.176 123.082 119.950 -0.074 0.000 2.590 504 F HA 0.021 4.548 4.527 -0.000 0.000 0.389 504 F C -0.096 175.560 175.800 -0.241 0.000 1.049 504 F CA 0.903 58.821 58.000 -0.136 0.000 1.199 504 F CB 0.223 39.147 39.000 -0.126 0.000 1.058 504 F HN 0.486 nan 8.300 nan 0.000 0.556 505 D N 3.701 123.630 120.400 -0.785 0.000 2.566 505 D HA 0.624 5.264 4.640 -0.000 0.000 0.254 505 D C -1.413 173.998 176.300 -1.481 0.000 1.090 505 D CA -0.191 53.213 54.000 -0.994 0.000 1.034 505 D CB 2.415 42.749 40.800 -0.776 0.000 1.434 505 D HN 0.375 nan 8.370 nan 0.000 0.509 506 V N -2.069 117.057 119.914 -1.313 0.000 2.876 506 V HA 0.831 4.951 4.120 -0.000 0.000 0.312 506 V C -1.317 174.244 176.094 -0.889 0.000 1.085 506 V CA -0.733 60.997 62.300 -0.949 0.000 0.945 506 V CB 2.516 34.083 31.823 -0.427 0.000 1.017 506 V HN 0.507 nan 8.190 nan 0.000 0.428 507 W N 1.845 123.155 121.300 0.016 0.000 3.127 507 W HA 0.801 5.461 4.660 0.000 0.000 0.330 507 W C -0.348 176.218 176.519 0.078 0.000 1.187 507 W CA 0.043 57.409 57.345 0.035 0.000 1.198 507 W CB 2.112 31.576 29.460 0.007 0.000 1.408 507 W HN 1.258 nan 8.180 nan 0.000 0.529 508 S N -0.122 115.747 115.700 0.281 0.000 2.758 508 S HA -0.030 4.440 4.470 -0.000 0.000 0.278 508 S C -0.085 174.587 174.600 0.120 0.000 0.905 508 S CA -0.764 57.556 58.200 0.200 0.000 0.960 508 S CB 0.544 63.850 63.200 0.177 0.000 1.211 508 S HN 0.386 nan 8.310 nan 0.000 0.462 509 N N 1.410 120.167 118.700 0.094 0.000 2.094 509 N HA -0.120 4.620 4.740 -0.000 0.000 0.191 509 N C 1.035 176.553 175.510 0.013 0.000 1.023 509 N CA 2.019 55.099 53.050 0.050 0.000 0.857 509 N CB -0.678 37.830 38.487 0.036 0.000 1.013 509 N HN 0.676 nan 8.380 nan 0.000 0.426 510 D N 0.237 120.670 120.400 0.054 0.000 2.144 510 D HA -0.066 4.574 4.640 -0.000 0.000 0.199 510 D C 2.065 178.401 176.300 0.059 0.000 0.984 510 D CA 0.524 54.565 54.000 0.068 0.000 0.834 510 D CB -0.220 40.740 40.800 0.266 0.000 0.955 510 D HN 0.051 nan 8.370 nan 0.000 0.465 511 V N 1.284 121.247 119.914 0.081 0.000 2.295 511 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 511 V C 2.524 178.573 176.094 -0.075 0.000 1.049 511 V CA 1.880 64.232 62.300 0.086 0.000 1.024 511 V CB -0.903 30.977 31.823 0.095 0.000 0.648 511 V HN 0.208 nan 8.190 nan 0.000 0.447 512 T N 0.451 114.942 114.554 -0.105 0.000 2.803 512 T HA -0.207 4.143 4.350 -0.000 0.000 0.269 512 T C 1.829 176.340 174.700 -0.317 0.000 1.052 512 T CA 1.756 63.722 62.100 -0.223 0.000 1.136 512 T CB -0.312 68.489 68.868 -0.112 0.000 0.864 512 T HN 0.283 nan 8.240 nan 0.000 0.467 513 L N 1.161 122.239 121.223 -0.240 0.000 2.072 513 L HA 0.235 4.575 4.340 -0.000 0.000 0.205 513 L C 2.616 179.339 176.870 -0.245 0.000 1.079 513 L CA 1.600 56.291 54.840 -0.249 0.000 0.752 513 L CB -1.028 40.792 42.059 -0.398 0.000 0.906 513 L HN 0.200 nan 8.230 nan 0.000 0.436 514 A N -0.388 122.312 122.820 -0.200 0.000 1.908 514 A HA -0.285 4.034 4.320 -0.000 0.000 0.218 514 A C 2.273 179.605 177.584 -0.420 0.000 1.181 514 A CA 1.965 53.954 52.037 -0.080 0.000 0.627 514 A CB -1.051 18.081 19.000 0.219 0.000 0.818 514 A HN 0.677 nan 8.150 nan 0.000 0.445 515 N N -1.096 117.000 118.700 -1.008 0.000 2.120 515 N HA -0.215 4.525 4.740 -0.000 0.000 0.188 515 N C 1.583 176.657 175.510 -0.727 0.000 1.024 515 N CA 1.467 53.672 53.050 -1.408 0.000 0.852 515 N CB -0.363 37.236 38.487 -1.480 0.000 1.003 515 N HN 0.637 nan 8.380 nan 0.000 0.424 516 H N -0.192 118.591 119.070 -0.478 0.000 2.495 516 H HA 0.045 4.600 4.556 -0.000 0.000 0.287 516 H C 1.856 177.108 175.328 -0.126 0.000 1.033 516 H CA 0.632 56.493 56.048 -0.312 0.000 1.307 516 H CB 0.228 29.731 29.762 -0.432 0.000 1.401 516 H HN 0.310 nan 8.280 nan 0.000 0.555 517 M N 0.327 119.922 119.600 -0.009 0.000 2.319 517 M HA -0.099 4.381 4.480 -0.000 0.000 0.265 517 M C 2.210 178.622 176.300 0.186 0.000 1.068 517 M CA 0.933 56.294 55.300 0.101 0.000 1.118 517 M CB -0.435 32.175 32.600 0.017 0.000 1.395 517 M HN 0.315 nan 8.290 nan 0.000 0.435 518 E N 0.651 120.878 120.200 0.045 0.000 2.076 518 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 518 E C 1.855 178.476 176.600 0.036 0.000 0.979 518 E CA 1.348 57.785 56.400 0.061 0.000 0.807 518 E CB 0.067 29.789 29.700 0.037 0.000 0.761 518 E HN 0.329 nan 8.360 nan 0.000 0.454 519 A N 0.865 123.673 122.820 -0.019 0.000 1.902 519 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 519 A C 2.224 179.832 177.584 0.040 0.000 1.181 519 A CA 1.602 53.638 52.037 -0.002 0.000 0.623 519 A CB -0.820 18.166 19.000 -0.024 0.000 0.818 519 A HN 0.354 nan 8.150 nan 0.000 0.443 520 G N -0.478 108.370 108.800 0.081 0.000 3.440 520 G HA2 0.442 4.402 3.960 -0.000 0.000 0.263 520 G HA3 0.442 4.402 3.960 -0.000 0.000 0.263 520 G C 0.564 175.457 174.900 -0.011 0.000 1.236 520 G CA 0.452 45.598 45.100 0.077 0.000 0.927 520 G HN 0.688 nan 8.290 nan 0.000 0.530 521 G N -0.304 108.487 108.800 -0.015 0.000 2.535 521 G HA2 0.528 4.488 3.960 -0.000 0.000 0.303 521 G HA3 0.528 4.488 3.960 -0.000 0.000 0.303 521 G C -0.593 174.207 174.900 -0.166 0.000 1.237 521 G CA -0.739 44.272 45.100 -0.149 0.000 0.986 521 G HN 0.202 nan 8.290 nan 0.000 0.494 522 K N -0.186 120.118 120.400 -0.160 0.000 2.244 522 K HA 0.560 4.879 4.320 -0.000 0.000 0.260 522 K C 0.184 176.767 176.600 -0.029 0.000 0.951 522 K CA -0.553 55.679 56.287 -0.092 0.000 0.826 522 K CB 1.583 34.022 32.500 -0.101 0.000 1.108 522 K HN 0.617 nan 8.250 nan 0.000 0.433 523 A N 2.263 125.077 122.820 -0.008 0.000 2.566 523 A HA 0.330 4.650 4.320 -0.000 0.000 0.245 523 A C 1.175 178.769 177.584 0.017 0.000 1.056 523 A CA 1.237 53.283 52.037 0.014 0.000 0.757 523 A CB -0.748 18.263 19.000 0.019 0.000 0.979 523 A HN 1.056 nan 8.150 nan 0.000 0.508 524 G N 2.409 111.226 108.800 0.028 0.000 2.199 524 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.254 524 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.254 524 G C 0.400 175.315 174.900 0.024 0.000 0.982 524 G CA 0.611 45.727 45.100 0.027 0.000 0.632 524 G HN 0.972 nan 8.290 nan 0.000 0.529 525 R N -0.758 119.757 120.500 0.025 0.000 2.960 525 R HA 0.775 5.115 4.340 -0.000 0.000 0.249 525 R C -0.403 175.925 176.300 0.048 0.000 1.192 525 R CA -1.065 55.054 56.100 0.032 0.000 1.035 525 R CB 1.156 31.475 30.300 0.032 0.000 1.234 525 R HN 0.157 nan 8.270 nan 0.000 0.493 526 I N 1.488 122.093 120.570 0.058 0.000 2.359 526 I HA 0.199 4.369 4.170 -0.000 0.000 0.284 526 I C -0.073 176.135 176.117 0.152 0.000 1.018 526 I CA -0.300 61.045 61.300 0.075 0.000 1.173 526 I CB 0.849 38.856 38.000 0.013 0.000 1.326 526 I HN 0.360 nan 8.210 nan 0.000 0.462 527 H N 7.988 127.087 119.070 0.049 0.000 2.723 527 H HA 0.488 5.044 4.556 -0.000 0.000 0.294 527 H C -0.652 174.730 175.328 0.089 0.000 1.079 527 H CA -0.566 55.523 56.048 0.067 0.000 1.411 527 H CB 0.945 30.741 29.762 0.055 0.000 1.439 527 H HN 0.589 nan 8.280 nan 0.000 0.474 528 I N 1.840 122.408 120.570 -0.003 0.000 2.785 528 I HA 0.433 4.603 4.170 -0.000 0.000 0.302 528 I C 0.220 176.343 176.117 0.010 0.000 1.069 528 I CA -0.993 60.311 61.300 0.006 0.000 1.045 528 I CB 2.288 40.328 38.000 0.067 0.000 1.236 528 I HN 0.403 nan 8.210 nan 0.000 0.429 529 T N 0.135 114.738 114.554 0.081 0.000 2.788 529 T HA 0.263 4.613 4.350 -0.000 0.000 0.280 529 T C 0.780 175.624 174.700 0.239 0.000 0.984 529 T CA -0.468 61.722 62.100 0.150 0.000 0.972 529 T CB 1.583 70.637 68.868 0.310 0.000 1.039 529 T HN 0.908 nan 8.240 nan 0.000 0.530 530 K N 0.078 120.638 120.400 0.267 0.000 2.148 530 K HA 0.001 4.321 4.320 -0.000 0.000 0.204 530 K C 2.410 179.066 176.600 0.093 0.000 1.050 530 K CA 0.983 57.437 56.287 0.279 0.000 0.942 530 K CB -0.786 31.889 32.500 0.290 0.000 0.724 530 K HN 0.708 nan 8.250 nan 0.000 0.446 531 A N 0.390 123.254 122.820 0.074 0.000 1.940 531 A HA -0.148 4.171 4.320 -0.000 0.000 0.219 531 A C 2.134 179.695 177.584 -0.038 0.000 1.176 531 A CA 2.161 54.180 52.037 -0.031 0.000 0.631 531 A CB -0.913 18.059 19.000 -0.047 0.000 0.814 531 A HN 0.384 nan 8.150 nan 0.000 0.446 532 T N -0.381 114.185 114.554 0.019 0.000 2.904 532 T HA -0.038 4.311 4.350 -0.000 0.000 0.267 532 T C 1.730 176.450 174.700 0.032 0.000 1.059 532 T CA 1.212 63.358 62.100 0.077 0.000 1.137 532 T CB -0.231 68.667 68.868 0.050 0.000 0.879 532 T HN 0.255 nan 8.240 nan 0.000 0.467 533 L N 2.029 123.244 121.223 -0.012 0.000 2.141 533 L HA -0.008 4.332 4.340 -0.000 0.000 0.209 533 L C 2.493 179.301 176.870 -0.104 0.000 1.094 533 L CA 1.604 56.395 54.840 -0.082 0.000 0.763 533 L CB -0.761 41.182 42.059 -0.194 0.000 0.908 533 L HN 0.296 nan 8.230 nan 0.000 0.437 534 S N -2.406 113.207 115.700 -0.145 0.000 2.515 534 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 534 S C 1.407 175.856 174.600 -0.251 0.000 0.987 534 S CA 0.546 58.609 58.200 -0.229 0.000 0.936 534 S CB -0.594 62.413 63.200 -0.321 0.000 0.766 534 S HN 0.477 nan 8.310 nan 0.000 0.528 535 Y N 0.660 120.914 120.300 -0.077 0.000 2.467 535 Y HA 0.514 5.064 4.550 -0.000 0.000 0.250 535 Y C 1.463 177.239 175.900 -0.207 0.000 1.155 535 Y CA -0.734 57.296 58.100 -0.117 0.000 1.249 535 Y CB 0.045 38.430 38.460 -0.125 0.000 1.146 535 Y HN 0.234 nan 8.280 nan 0.000 0.524 536 L N -0.550 120.632 121.223 -0.069 0.000 2.477 536 L HA 0.043 4.383 4.340 -0.000 0.000 0.220 536 L C 0.255 177.161 176.870 0.060 0.000 1.106 536 L CA 0.418 55.153 54.840 -0.176 0.000 0.851 536 L CB -0.287 41.746 42.059 -0.042 0.000 0.994 536 L HN 0.280 nan 8.230 nan 0.000 0.462 537 N N 0.482 119.208 118.700 0.043 0.000 2.727 537 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 537 N C 0.672 176.191 175.510 0.014 0.000 1.048 537 N CA 0.125 53.202 53.050 0.044 0.000 0.714 537 N CB -1.199 37.343 38.487 0.091 0.000 0.959 537 N HN 0.541 nan 8.380 nan 0.000 0.544 538 G N 0.211 109.003 108.800 -0.014 0.000 2.372 538 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.297 538 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.297 538 G C 0.181 175.044 174.900 -0.062 0.000 1.005 538 G CA 0.510 45.588 45.100 -0.037 0.000 1.173 538 G HN 0.616 nan 8.290 nan 0.000 0.511 539 D N -1.397 118.942 120.400 -0.102 0.000 2.479 539 D HA 0.154 4.794 4.640 -0.000 0.000 0.216 539 D C 0.187 176.194 176.300 -0.488 0.000 1.110 539 D CA 0.531 54.354 54.000 -0.295 0.000 0.841 539 D CB 0.517 41.101 40.800 -0.361 0.000 1.040 539 D HN 0.524 nan 8.370 nan 0.000 0.505 540 Y N 1.202 121.504 120.300 0.003 0.000 2.409 540 Y HA 0.311 4.860 4.550 -0.000 0.000 0.343 540 Y C 0.501 176.389 175.900 -0.019 0.000 0.973 540 Y CA -0.927 57.172 58.100 -0.001 0.000 1.064 540 Y CB 1.459 39.920 38.460 0.002 0.000 1.207 540 Y HN -0.352 nan 8.280 nan 0.000 0.452 541 E N 2.826 123.108 120.200 0.137 0.000 2.289 541 E HA 0.440 4.790 4.350 -0.000 0.000 0.278 541 E C -0.591 176.061 176.600 0.086 0.000 1.032 541 E CA -0.370 56.075 56.400 0.075 0.000 0.854 541 E CB 1.427 31.163 29.700 0.059 0.000 1.046 541 E HN 0.517 nan 8.360 nan 0.000 0.409 542 V N -0.040 119.908 119.914 0.056 0.000 3.164 542 V HA 0.673 4.793 4.120 -0.000 0.000 0.313 542 V C -0.528 175.644 176.094 0.130 0.000 1.188 542 V CA -0.920 61.435 62.300 0.092 0.000 1.058 542 V CB 2.004 33.863 31.823 0.060 0.000 1.110 542 V HN 0.815 nan 8.190 nan 0.000 0.453 543 E N -0.156 120.168 120.200 0.206 0.000 2.429 543 E HA 0.627 4.977 4.350 -0.000 0.000 0.276 543 E C -3.231 173.535 176.600 0.276 0.000 0.953 543 E CA -2.481 54.040 56.400 0.201 0.000 0.787 543 E CB 2.048 31.822 29.700 0.124 0.000 1.307 543 E HN 0.451 nan 8.360 nan 0.000 0.458 544 P HA 0.025 nan 4.420 nan 0.000 0.262 544 P C 0.397 177.718 177.300 0.036 0.000 1.199 544 P CA 0.597 63.745 63.100 0.079 0.000 0.763 544 P CB 0.817 32.546 31.700 0.048 0.000 0.790 545 G N 1.947 110.726 108.800 -0.034 0.000 2.396 545 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.214 545 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.214 545 G C 0.225 175.143 174.900 0.030 0.000 1.166 545 G CA 0.438 45.578 45.100 0.068 0.000 0.793 545 G HN 0.596 nan 8.290 nan 0.000 0.533 546 C N 0.049 119.341 119.300 -0.014 0.000 4.529 546 C HA -0.151 4.309 4.460 -0.000 0.000 0.296 546 C C 2.307 177.309 174.990 0.019 0.000 1.353 546 C CA -0.321 58.689 59.018 -0.014 0.000 2.011 546 C CB -2.114 25.616 27.740 -0.018 0.000 1.235 546 C HN 0.647 nan 8.230 nan 0.000 0.784 547 G N 0.604 109.461 108.800 0.094 0.000 2.470 547 G HA2 0.166 4.125 3.960 -0.000 0.000 0.220 547 G HA3 0.166 4.125 3.960 -0.000 0.000 0.220 547 G C 1.458 176.406 174.900 0.079 0.000 1.121 547 G CA 1.098 46.294 45.100 0.161 0.000 0.766 547 G HN 0.974 nan 8.290 nan 0.000 0.553 548 G N 1.219 110.038 108.800 0.032 0.000 2.448 548 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.219 548 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.219 548 G C 1.501 176.405 174.900 0.006 0.000 1.127 548 G CA 1.023 46.130 45.100 0.011 0.000 0.766 548 G HN 0.672 nan 8.290 nan 0.000 0.552 549 E N -0.689 119.513 120.200 0.003 0.000 2.479 549 E HA 0.203 4.553 4.350 -0.000 0.000 0.193 549 E C 2.034 178.635 176.600 0.001 0.000 1.049 549 E CA -0.237 56.162 56.400 -0.002 0.000 0.870 549 E CB 0.205 29.901 29.700 -0.008 0.000 0.944 549 E HN 0.351 nan 8.360 nan 0.000 0.492 550 R N 0.435 120.940 120.500 0.009 0.000 2.419 550 R HA 0.169 4.509 4.340 -0.000 0.000 0.235 550 R C -0.233 176.085 176.300 0.029 0.000 0.899 550 R CA 0.046 56.150 56.100 0.006 0.000 1.048 550 R CB 0.640 30.929 30.300 -0.020 0.000 1.182 550 R HN 0.013 nan 8.270 nan 0.000 0.544 551 N N -0.537 118.190 118.700 0.045 0.000 2.503 551 N HA 0.098 4.838 4.740 -0.000 0.000 0.287 551 N C -0.152 175.390 175.510 0.053 0.000 1.096 551 N CA 0.217 53.306 53.050 0.065 0.000 0.936 551 N CB 2.036 40.587 38.487 0.107 0.000 1.570 551 N HN 0.010 nan 8.380 nan 0.000 0.504 552 A N 3.444 126.287 122.820 0.039 0.000 1.948 552 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 552 A C 1.629 179.214 177.584 0.001 0.000 1.177 552 A CA 1.360 53.403 52.037 0.010 0.000 0.636 552 A CB -0.823 18.181 19.000 0.006 0.000 0.815 552 A HN 0.800 nan 8.150 nan 0.000 0.449 553 Y N 0.497 120.717 120.300 -0.134 0.000 2.145 553 Y HA -0.147 4.403 4.550 -0.000 0.000 0.286 553 Y C 1.986 177.873 175.900 -0.020 0.000 1.145 553 Y CA 1.960 59.968 58.100 -0.153 0.000 1.148 553 Y CB -0.202 37.941 38.460 -0.527 0.000 0.981 553 Y HN 0.233 nan 8.280 nan 0.000 0.507 554 L N -0.166 121.151 121.223 0.157 0.000 2.201 554 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 554 L C 2.327 179.205 176.870 0.013 0.000 1.105 554 L CA 1.372 56.274 54.840 0.104 0.000 0.775 554 L CB -0.511 41.618 42.059 0.116 0.000 0.913 554 L HN 0.096 nan 8.230 nan 0.000 0.440 555 K N 1.080 121.468 120.400 -0.020 0.000 2.005 555 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 555 K C 1.854 178.386 176.600 -0.112 0.000 1.044 555 K CA 1.363 57.619 56.287 -0.052 0.000 0.942 555 K CB -0.142 32.331 32.500 -0.046 0.000 0.727 555 K HN 0.179 nan 8.250 nan 0.000 0.439 556 E N -0.855 119.233 120.200 -0.187 0.000 2.333 556 E HA -0.196 4.154 4.350 -0.000 0.000 0.200 556 E C 0.827 177.132 176.600 -0.491 0.000 1.010 556 E CA 1.163 57.365 56.400 -0.330 0.000 0.841 556 E CB -0.155 29.301 29.700 -0.406 0.000 0.757 556 E HN 0.507 nan 8.360 nan 0.000 0.508 557 H N -1.208 117.715 119.070 -0.245 0.000 2.672 557 H HA 0.213 4.769 4.556 -0.000 0.000 0.277 557 H C -0.075 175.174 175.328 -0.132 0.000 1.074 557 H CA -0.035 55.871 56.048 -0.236 0.000 1.173 557 H CB 0.831 30.366 29.762 -0.377 0.000 1.558 557 H HN -0.079 nan 8.280 nan 0.000 0.539 558 S N 1.042 116.723 115.700 -0.032 0.000 3.682 558 S HA -0.146 4.324 4.470 -0.000 0.000 0.354 558 S C 0.037 174.636 174.600 -0.001 0.000 1.034 558 S CA 0.142 58.330 58.200 -0.020 0.000 1.084 558 S CB -1.390 61.800 63.200 -0.018 0.000 0.903 558 S HN 0.324 nan 8.310 nan 0.000 0.470 559 I N 1.885 122.458 120.570 0.004 0.000 2.371 559 I HA 0.225 4.394 4.170 -0.000 0.000 0.290 559 I C 0.933 177.028 176.117 -0.036 0.000 1.028 559 I CA 0.111 61.414 61.300 0.005 0.000 1.345 559 I CB 0.678 38.692 38.000 0.022 0.000 1.407 559 I HN 0.279 nan 8.210 nan 0.000 0.501 560 E N 4.825 124.992 120.200 -0.055 0.000 2.081 560 E HA 0.261 4.611 4.350 -0.000 0.000 0.281 560 E C -0.021 176.391 176.600 -0.314 0.000 0.986 560 E CA -0.362 55.934 56.400 -0.174 0.000 0.796 560 E CB 1.168 30.800 29.700 -0.112 0.000 1.085 560 E HN 0.640 nan 8.360 nan 0.000 0.398 561 T N -0.148 114.154 114.554 -0.420 0.000 2.936 561 T HA 0.676 5.026 4.350 -0.000 0.000 0.282 561 T C -0.379 173.876 174.700 -0.741 0.000 1.003 561 T CA -0.624 61.229 62.100 -0.412 0.000 1.005 561 T CB 0.777 69.560 68.868 -0.142 0.000 1.097 561 T HN 0.201 nan 8.240 nan 0.000 0.532 562 F N -0.716 119.265 119.950 0.052 0.000 2.631 562 F HA 0.611 5.138 4.527 -0.000 0.000 0.308 562 F C -0.899 174.997 175.800 0.159 0.000 1.097 562 F CA -1.262 56.796 58.000 0.096 0.000 0.952 562 F CB 2.009 41.038 39.000 0.049 0.000 1.307 562 F HN 0.478 nan 8.300 nan 0.000 0.450 563 L N 3.505 124.928 121.223 0.334 0.000 2.333 563 L HA 0.576 4.916 4.340 -0.000 0.000 0.280 563 L C -0.397 176.572 176.870 0.165 0.000 1.004 563 L CA -0.614 54.363 54.840 0.227 0.000 0.820 563 L CB 1.718 43.872 42.059 0.157 0.000 1.247 563 L HN 0.491 nan 8.230 nan 0.000 0.416 564 I N 3.040 123.679 120.570 0.114 0.000 2.823 564 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 564 I C 0.182 176.342 176.117 0.072 0.000 1.091 564 I CA -0.186 61.159 61.300 0.074 0.000 1.365 564 I CB 0.826 38.826 38.000 -0.000 0.000 1.427 564 I HN 0.419 nan 8.210 nan 0.000 0.583 565 L N 0.000 121.270 121.223 0.079 0.000 2.949 565 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 565 L CA 0.000 54.882 54.840 0.070 0.000 0.813 565 L CB 0.000 42.102 42.059 0.071 0.000 0.961 565 L HN 0.000 nan 8.230 nan 0.000 0.502