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 1z5s_1_C DATA FIRST_RESID 432 DATA SEQUENCE ADVSTFLAFP SPEKLLRLGP KSSVLIAQQT DTSDPEKVVS AFLKVSSVFK DATA SEQUENCE DEATVRMAVQ DAVDALMQKA FNSSSFNSNT FLTRLLVHMG LLKSEDKVKA DATA SEQUENCE IANLYGPLMA LNHMVQQDYF PKALAPLLLA FVTKPNSALE SCSFARHSLL DATA SEQUENCE QTLYKV 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 432 A HA 0.000 nan 4.320 nan 0.000 0.244 432 A C 0.000 177.613 177.584 0.049 0.000 1.274 432 A CA 0.000 52.058 52.037 0.034 0.000 0.836 432 A CB 0.000 19.015 19.000 0.024 0.000 0.831 433 D N 0.647 121.075 120.400 0.048 0.000 2.144 433 D HA -0.025 4.615 4.640 0.000 0.000 0.207 433 D C 2.336 178.706 176.300 0.115 0.000 0.970 433 D CA 2.276 56.313 54.000 0.061 0.000 0.853 433 D CB -0.317 40.498 40.800 0.026 0.000 1.007 433 D HN 0.497 nan 8.370 nan 0.000 0.469 434 V N 0.481 120.461 119.914 0.109 0.000 2.324 434 V HA -0.265 3.855 4.120 0.000 0.000 0.250 434 V C 2.494 178.699 176.094 0.186 0.000 1.060 434 V CA 2.258 64.668 62.300 0.185 0.000 1.042 434 V CB -1.280 30.617 31.823 0.124 0.000 0.650 434 V HN 0.072 nan 8.190 nan 0.000 0.450 435 S N 1.829 117.596 115.700 0.111 0.000 2.392 435 S HA -0.317 4.153 4.470 0.000 0.000 0.225 435 S C 2.231 176.893 174.600 0.103 0.000 1.041 435 S CA 3.529 61.779 58.200 0.082 0.000 1.100 435 S CB -1.183 62.054 63.200 0.062 0.000 1.029 435 S HN 0.965 nan 8.310 nan 0.000 0.424 436 T N -0.581 114.050 114.554 0.128 0.000 2.849 436 T HA -0.130 4.220 4.350 0.000 0.000 0.270 436 T C 1.563 176.395 174.700 0.220 0.000 1.066 436 T CA 1.493 63.691 62.100 0.163 0.000 1.130 436 T CB -0.792 68.156 68.868 0.133 0.000 0.864 436 T HN 0.475 nan 8.240 nan 0.000 0.481 437 F N 2.068 122.060 119.950 0.069 0.000 2.186 437 F HA 0.217 4.744 4.527 -0.000 0.000 0.299 437 F C 1.813 177.646 175.800 0.055 0.000 1.090 437 F CA 0.368 58.405 58.000 0.062 0.000 1.307 437 F CB -0.529 38.490 39.000 0.031 0.000 1.019 437 F HN 0.093 nan 8.300 nan 0.000 0.489 438 L N -0.211 120.873 121.223 -0.230 0.000 2.217 438 L HA -0.082 4.258 4.340 0.000 0.000 0.211 438 L C 2.747 179.458 176.870 -0.265 0.000 1.107 438 L CA 0.845 55.469 54.840 -0.359 0.000 0.783 438 L CB -1.137 40.824 42.059 -0.163 0.000 0.919 438 L HN 0.254 nan 8.230 nan 0.000 0.442 439 A N 0.305 123.056 122.820 -0.116 0.000 1.845 439 A HA -0.110 4.210 4.320 0.000 0.000 0.215 439 A C 0.585 177.883 177.584 -0.477 0.000 1.195 439 A CA 1.301 53.229 52.037 -0.182 0.000 0.616 439 A CB -0.323 18.777 19.000 0.166 0.000 0.832 439 A HN 0.295 nan 8.150 nan 0.000 0.443 440 F N -0.105 119.795 119.950 -0.084 0.000 2.552 440 F HA 0.434 4.961 4.527 -0.000 0.000 0.369 440 F C -2.503 173.254 175.800 -0.072 0.000 1.112 440 F CA -2.996 54.967 58.000 -0.062 0.000 1.129 440 F CB 0.790 39.783 39.000 -0.010 0.000 1.360 440 F HN -0.034 nan 8.300 nan 0.000 0.473 441 P HA 0.096 nan 4.420 nan 0.000 0.272 441 P C -0.287 177.125 177.300 0.187 0.000 1.239 441 P CA 0.058 63.084 63.100 -0.123 0.000 0.807 441 P CB 0.612 32.208 31.700 -0.174 0.000 0.951 442 S N -0.871 115.042 115.700 0.356 0.000 2.669 442 S HA 0.298 4.768 4.470 0.000 0.000 0.304 442 S C -2.604 172.138 174.600 0.238 0.000 1.021 442 S CA -0.835 57.521 58.200 0.261 0.000 0.854 442 S CB 0.489 63.825 63.200 0.226 0.000 1.048 442 S HN 0.094 nan 8.310 nan 0.000 0.452 443 P HA 0.055 nan 4.420 nan 0.000 0.226 443 P C 0.624 177.930 177.300 0.010 0.000 1.153 443 P CA 0.898 64.038 63.100 0.067 0.000 0.777 443 P CB 0.206 31.934 31.700 0.046 0.000 0.794 444 E N -0.387 119.824 120.200 0.018 0.000 2.094 444 E HA 0.038 4.388 4.350 0.000 0.000 0.193 444 E C 1.760 178.322 176.600 -0.063 0.000 0.950 444 E CA 0.341 56.727 56.400 -0.023 0.000 0.842 444 E CB -0.324 29.374 29.700 -0.003 0.000 0.816 444 E HN 0.118 nan 8.360 nan 0.000 0.465 445 K N 0.979 121.366 120.400 -0.022 0.000 2.189 445 K HA -0.218 4.102 4.320 0.000 0.000 0.207 445 K C 2.184 178.590 176.600 -0.324 0.000 1.046 445 K CA 1.011 57.260 56.287 -0.063 0.000 0.928 445 K CB -0.211 32.364 32.500 0.125 0.000 0.720 445 K HN 0.027 nan 8.250 nan 0.000 0.458 446 L N 1.240 122.155 121.223 -0.512 0.000 1.994 446 L HA -0.167 4.173 4.340 0.000 0.000 0.208 446 L C 1.902 178.539 176.870 -0.387 0.000 1.071 446 L CA 1.558 55.924 54.840 -0.791 0.000 0.745 446 L CB -0.334 41.394 42.059 -0.552 0.000 0.892 446 L HN 0.103 nan 8.230 nan 0.000 0.431 447 L N -0.660 120.425 121.223 -0.230 0.000 2.079 447 L HA -0.170 4.170 4.340 0.000 0.000 0.210 447 L C 2.045 178.838 176.870 -0.129 0.000 1.081 447 L CA 0.889 55.640 54.840 -0.148 0.000 0.752 447 L CB -0.538 41.460 42.059 -0.103 0.000 0.896 447 L HN 0.178 nan 8.230 nan 0.000 0.433 448 R N 0.710 121.133 120.500 -0.128 0.000 2.845 448 R HA 0.027 4.367 4.340 0.000 0.000 0.220 448 R C 0.630 176.872 176.300 -0.098 0.000 1.528 448 R CA 0.618 56.662 56.100 -0.092 0.000 1.374 448 R CB -0.673 29.585 30.300 -0.069 0.000 1.104 448 R HN 0.378 nan 8.270 nan 0.000 0.510 449 L N -1.765 119.387 121.223 -0.118 0.000 3.086 449 L HA 0.390 4.730 4.340 0.000 0.000 0.274 449 L C 0.890 177.715 176.870 -0.074 0.000 1.184 449 L CA -0.085 54.694 54.840 -0.101 0.000 1.002 449 L CB 0.327 42.299 42.059 -0.144 0.000 1.383 449 L HN 0.404 nan 8.230 nan 0.000 0.582 450 G N 1.902 110.661 108.800 -0.069 0.000 2.796 450 G HA2 -0.221 3.739 3.960 0.000 0.000 0.226 450 G HA3 -0.221 3.739 3.960 0.000 0.000 0.226 450 G C -2.002 172.867 174.900 -0.052 0.000 1.381 450 G CA -0.186 44.883 45.100 -0.052 0.000 0.867 450 G HN 0.105 nan 8.290 nan 0.000 0.552 451 P HA 0.122 nan 4.420 nan 0.000 0.237 451 P C 1.040 178.322 177.300 -0.030 0.000 1.178 451 P CA 2.041 65.121 63.100 -0.034 0.000 0.766 451 P CB -0.156 31.529 31.700 -0.025 0.000 0.876 452 K N 0.604 120.985 120.400 -0.032 0.000 2.708 452 K HA 0.261 4.581 4.320 0.000 0.000 0.219 452 K C 1.508 178.089 176.600 -0.031 0.000 1.068 452 K CA 0.512 56.783 56.287 -0.026 0.000 1.212 452 K CB -1.174 31.313 32.500 -0.022 0.000 0.978 452 K HN 0.384 nan 8.250 nan 0.000 0.475 453 S N -1.932 113.743 115.700 -0.042 0.000 2.502 453 S HA -0.022 4.448 4.470 0.000 0.000 0.228 453 S C 2.044 176.627 174.600 -0.028 0.000 1.061 453 S CA 0.911 59.080 58.200 -0.052 0.000 0.935 453 S CB -0.068 63.070 63.200 -0.103 0.000 0.809 453 S HN 0.449 nan 8.310 nan 0.000 0.510 454 S N 0.532 116.218 115.700 -0.024 0.000 2.571 454 S HA 0.034 4.504 4.470 0.000 0.000 0.245 454 S C 0.970 175.567 174.600 -0.005 0.000 0.976 454 S CA 1.039 59.236 58.200 -0.006 0.000 0.954 454 S CB -0.428 62.772 63.200 -0.001 0.000 0.756 454 S HN 0.479 nan 8.310 nan 0.000 0.535 455 V N -0.477 119.431 119.914 -0.009 0.000 3.213 455 V HA 0.234 4.354 4.120 0.000 0.000 0.260 455 V C 1.452 177.541 176.094 -0.009 0.000 1.663 455 V CA 0.004 62.296 62.300 -0.013 0.000 1.026 455 V CB -0.144 31.670 31.823 -0.016 0.000 0.874 455 V HN 0.361 nan 8.190 nan 0.000 0.410 456 L N 0.168 121.388 121.223 -0.006 0.000 2.141 456 L HA -0.051 4.289 4.340 0.000 0.000 0.209 456 L C 2.099 178.979 176.870 0.018 0.000 1.094 456 L CA 1.966 56.807 54.840 0.001 0.000 0.763 456 L CB 0.087 42.144 42.059 -0.004 0.000 0.908 456 L HN 0.348 nan 8.230 nan 0.000 0.437 457 I N -0.625 119.963 120.570 0.029 0.000 2.429 457 I HA -0.051 4.119 4.170 0.000 0.000 0.247 457 I C 1.865 177.997 176.117 0.024 0.000 1.099 457 I CA 0.603 61.938 61.300 0.057 0.000 1.422 457 I CB -0.417 37.647 38.000 0.108 0.000 1.112 457 I HN 0.088 nan 8.210 nan 0.000 0.430 458 A N 0.820 123.644 122.820 0.007 0.000 2.358 458 A HA -0.027 4.293 4.320 0.000 0.000 0.232 458 A C 1.387 178.948 177.584 -0.039 0.000 1.498 458 A CA 0.751 52.774 52.037 -0.024 0.000 1.400 458 A CB -0.718 18.262 19.000 -0.033 0.000 0.852 458 A HN 0.656 nan 8.150 nan 0.000 0.605 459 Q N -1.970 117.814 119.800 -0.027 0.000 2.219 459 Q HA -0.056 4.284 4.340 0.000 0.000 0.169 459 Q C 1.442 177.430 176.000 -0.020 0.000 0.701 459 Q CA 0.026 55.811 55.803 -0.031 0.000 0.871 459 Q CB -0.255 28.469 28.738 -0.024 0.000 1.215 459 Q HN 0.517 nan 8.270 nan 0.000 0.373 460 Q N 1.233 121.030 119.800 -0.004 0.000 2.439 460 Q HA 0.009 4.349 4.340 0.000 0.000 0.211 460 Q C -0.368 175.632 176.000 -0.000 0.000 0.978 460 Q CA 1.061 56.866 55.803 0.004 0.000 0.897 460 Q CB 0.115 28.866 28.738 0.022 0.000 0.956 460 Q HN 0.263 nan 8.270 nan 0.000 0.483 461 T N 1.633 116.182 114.554 -0.009 0.000 2.845 461 T HA 0.035 4.385 4.350 0.000 0.000 0.288 461 T C -0.255 174.425 174.700 -0.033 0.000 0.980 461 T CA -0.596 61.495 62.100 -0.016 0.000 1.071 461 T CB 1.016 69.874 68.868 -0.016 0.000 0.941 461 T HN 0.042 nan 8.240 nan 0.000 0.487 462 D N 2.594 122.980 120.400 -0.024 0.000 2.482 462 D HA -0.047 4.593 4.640 0.000 0.000 0.244 462 D C 1.282 177.552 176.300 -0.051 0.000 1.242 462 D CA 0.188 54.172 54.000 -0.027 0.000 1.097 462 D CB 0.357 41.154 40.800 -0.005 0.000 1.109 462 D HN 0.589 nan 8.370 nan 0.000 0.510 463 T N 1.130 115.624 114.554 -0.100 0.000 3.139 463 T HA -0.087 4.263 4.350 0.000 0.000 0.267 463 T C 1.473 176.049 174.700 -0.206 0.000 1.164 463 T CA 0.986 62.965 62.100 -0.202 0.000 1.075 463 T CB 0.152 68.871 68.868 -0.248 0.000 0.904 463 T HN 0.234 nan 8.240 nan 0.000 0.540 464 S N 1.826 117.486 115.700 -0.067 0.000 2.406 464 S HA -0.053 4.417 4.470 0.000 0.000 0.211 464 S C 0.806 175.507 174.600 0.168 0.000 1.045 464 S CA 1.096 59.306 58.200 0.018 0.000 1.058 464 S CB -0.346 62.872 63.200 0.030 0.000 1.044 464 S HN 0.902 nan 8.310 nan 0.000 0.413 465 D N 1.582 122.082 120.400 0.167 0.000 2.255 465 D HA 0.199 4.839 4.640 0.000 0.000 0.249 465 D C -2.422 174.078 176.300 0.334 0.000 1.078 465 D CA -1.911 52.225 54.000 0.227 0.000 0.896 465 D CB 1.040 41.906 40.800 0.110 0.000 1.194 465 D HN -0.062 nan 8.370 nan 0.000 0.429 466 P HA -0.232 nan 4.420 nan 0.000 0.215 466 P C 1.253 178.731 177.300 0.296 0.000 1.163 466 P CA 1.752 65.049 63.100 0.329 0.000 0.894 466 P CB 0.204 31.897 31.700 -0.011 0.000 0.791 467 E N 0.273 120.579 120.200 0.177 0.000 2.086 467 E HA -0.249 4.101 4.350 0.000 0.000 0.200 467 E C 1.765 178.456 176.600 0.152 0.000 1.012 467 E CA 1.892 58.387 56.400 0.158 0.000 0.812 467 E CB -0.570 29.195 29.700 0.109 0.000 0.743 467 E HN 0.147 nan 8.360 nan 0.000 0.453 468 K N -0.673 119.804 120.400 0.127 0.000 2.103 468 K HA -0.049 4.271 4.320 0.000 0.000 0.204 468 K C 2.149 178.809 176.600 0.101 0.000 1.052 468 K CA 1.139 57.476 56.287 0.084 0.000 0.945 468 K CB -0.035 32.497 32.500 0.053 0.000 0.722 468 K HN 0.022 nan 8.250 nan 0.000 0.443 469 V N 1.125 121.123 119.914 0.140 0.000 2.255 469 V HA -0.263 3.857 4.120 0.000 0.000 0.247 469 V C 2.281 178.543 176.094 0.280 0.000 1.051 469 V CA 1.650 64.021 62.300 0.118 0.000 1.018 469 V CB -0.516 31.325 31.823 0.030 0.000 0.641 469 V HN 0.075 nan 8.190 nan 0.000 0.445 470 V N -0.165 119.993 119.914 0.407 0.000 2.282 470 V HA -0.314 3.806 4.120 0.000 0.000 0.249 470 V C 2.708 178.926 176.094 0.207 0.000 1.057 470 V CA 2.521 65.051 62.300 0.384 0.000 1.032 470 V CB -0.874 31.086 31.823 0.228 0.000 0.645 470 V HN 0.632 nan 8.190 nan 0.000 0.447 471 S N -0.527 115.216 115.700 0.073 0.000 2.353 471 S HA -0.230 4.240 4.470 0.000 0.000 0.222 471 S C 2.104 176.706 174.600 0.002 0.000 1.035 471 S CA 1.870 60.045 58.200 -0.042 0.000 1.025 471 S CB -0.407 62.758 63.200 -0.057 0.000 0.902 471 S HN 0.641 nan 8.310 nan 0.000 0.440 472 A N 1.324 124.175 122.820 0.051 0.000 1.834 472 A HA -0.047 4.273 4.320 0.000 0.000 0.216 472 A C 1.987 179.615 177.584 0.073 0.000 1.203 472 A CA 1.866 53.925 52.037 0.037 0.000 0.621 472 A CB -1.572 17.459 19.000 0.052 0.000 0.841 472 A HN 0.703 nan 8.150 nan 0.000 0.446 473 F N 0.751 120.734 119.950 0.056 0.000 2.082 473 F HA -0.296 4.231 4.527 0.000 0.000 0.298 473 F C 1.919 177.762 175.800 0.071 0.000 1.091 473 F CA 2.327 60.386 58.000 0.099 0.000 1.230 473 F CB -0.405 38.719 39.000 0.206 0.000 0.983 473 F HN 0.179 nan 8.300 nan 0.000 0.485 474 L N -0.043 121.244 121.223 0.107 0.000 2.027 474 L HA -0.220 4.120 4.340 0.000 0.000 0.206 474 L C 2.581 179.363 176.870 -0.147 0.000 1.074 474 L CA 1.683 56.501 54.840 -0.037 0.000 0.745 474 L CB -0.828 41.274 42.059 0.071 0.000 0.898 474 L HN 0.096 nan 8.230 nan 0.000 0.433 475 K N -0.151 120.174 120.400 -0.125 0.000 2.034 475 K HA -0.208 4.112 4.320 0.000 0.000 0.214 475 K C 2.052 178.553 176.600 -0.165 0.000 1.051 475 K CA 1.641 57.822 56.287 -0.177 0.000 0.931 475 K CB -0.492 31.871 32.500 -0.229 0.000 0.715 475 K HN 0.091 nan 8.250 nan 0.000 0.446 476 V N 1.310 121.151 119.914 -0.123 0.000 2.287 476 V HA -0.263 3.857 4.120 0.000 0.000 0.248 476 V C 2.205 178.277 176.094 -0.038 0.000 1.053 476 V CA 1.997 64.300 62.300 0.005 0.000 1.027 476 V CB -0.376 31.454 31.823 0.012 0.000 0.646 476 V HN 0.313 nan 8.190 nan 0.000 0.447 477 S N 0.759 116.325 115.700 -0.222 0.000 2.383 477 S HA -0.184 4.286 4.470 0.000 0.000 0.229 477 S C 1.980 176.551 174.600 -0.048 0.000 1.030 477 S CA 1.508 59.584 58.200 -0.207 0.000 1.002 477 S CB -0.498 62.420 63.200 -0.469 0.000 0.829 477 S HN 0.824 nan 8.310 nan 0.000 0.467 478 S N 1.243 116.914 115.700 -0.048 0.000 2.626 478 S HA -0.039 4.431 4.470 0.000 0.000 0.245 478 S C 0.993 175.638 174.600 0.076 0.000 0.973 478 S CA 0.748 58.956 58.200 0.013 0.000 0.959 478 S CB -0.725 62.463 63.200 -0.019 0.000 0.762 478 S HN 0.580 nan 8.310 nan 0.000 0.539 479 V N -3.128 116.851 119.914 0.108 0.000 3.070 479 V HA 0.522 4.642 4.120 0.000 0.000 0.355 479 V C -0.227 175.949 176.094 0.137 0.000 1.400 479 V CA -1.068 61.312 62.300 0.135 0.000 1.170 479 V CB -1.159 30.761 31.823 0.160 0.000 1.169 479 V HN 0.358 nan 8.190 nan 0.000 0.554 480 F N 3.422 123.369 119.950 -0.005 0.000 2.471 480 F HA 0.661 5.188 4.527 -0.000 0.000 0.365 480 F C 0.161 175.979 175.800 0.031 0.000 1.095 480 F CA 0.087 58.065 58.000 -0.036 0.000 1.174 480 F CB 0.508 39.425 39.000 -0.140 0.000 1.105 480 F HN 0.021 nan 8.300 nan 0.000 0.535 481 K N 5.178 125.342 120.400 -0.393 0.000 2.292 481 K HA 0.144 4.464 4.320 0.000 0.000 0.257 481 K C -0.018 176.297 176.600 -0.474 0.000 0.940 481 K CA -0.632 55.550 56.287 -0.174 0.000 0.811 481 K CB 1.503 33.958 32.500 -0.076 0.000 1.120 481 K HN 0.669 nan 8.250 nan 0.000 0.428 482 D N 1.375 121.719 120.400 -0.093 0.000 2.417 482 D HA -0.165 4.475 4.640 0.000 0.000 0.225 482 D C 0.532 176.764 176.300 -0.114 0.000 0.983 482 D CA 0.996 54.975 54.000 -0.035 0.000 0.949 482 D CB 0.441 41.382 40.800 0.236 0.000 0.879 482 D HN 0.400 nan 8.370 nan 0.000 0.520 483 E N -0.454 119.655 120.200 -0.152 0.000 2.504 483 E HA -0.088 4.262 4.350 0.000 0.000 0.266 483 E C 0.996 177.518 176.600 -0.129 0.000 1.239 483 E CA 0.548 56.880 56.400 -0.113 0.000 1.064 483 E CB 0.605 30.237 29.700 -0.112 0.000 0.996 483 E HN 0.187 nan 8.360 nan 0.000 0.479 484 A N 1.385 124.153 122.820 -0.087 0.000 1.843 484 A HA -0.134 4.186 4.320 0.000 0.000 0.213 484 A C 2.096 179.626 177.584 -0.090 0.000 1.202 484 A CA 2.311 54.304 52.037 -0.074 0.000 0.607 484 A CB -0.963 18.009 19.000 -0.046 0.000 0.847 484 A HN 0.737 nan 8.150 nan 0.000 0.445 485 T N -3.218 111.286 114.554 -0.084 0.000 3.054 485 T HA 0.051 4.401 4.350 0.000 0.000 0.259 485 T C 1.616 176.252 174.700 -0.108 0.000 1.092 485 T CA 1.128 63.178 62.100 -0.083 0.000 1.121 485 T CB -0.224 68.606 68.868 -0.064 0.000 0.912 485 T HN 0.009 nan 8.240 nan 0.000 0.489 486 V N 2.860 122.693 119.914 -0.135 0.000 2.379 486 V HA -0.086 4.034 4.120 0.000 0.000 0.245 486 V C 2.976 178.933 176.094 -0.228 0.000 1.044 486 V CA 1.976 64.180 62.300 -0.159 0.000 1.036 486 V CB -0.729 31.002 31.823 -0.154 0.000 0.664 486 V HN 0.631 nan 8.190 nan 0.000 0.453 487 R N 0.341 120.632 120.500 -0.347 0.000 2.148 487 R HA -0.060 4.280 4.340 0.000 0.000 0.223 487 R C 2.155 178.334 176.300 -0.202 0.000 1.088 487 R CA 1.622 57.429 56.100 -0.489 0.000 0.985 487 R CB -0.445 29.403 30.300 -0.755 0.000 0.880 487 R HN 0.450 nan 8.270 nan 0.000 0.451 488 M N 0.703 120.212 119.600 -0.152 0.000 2.254 488 M HA 0.017 4.497 4.480 0.000 0.000 0.265 488 M C 2.144 178.407 176.300 -0.063 0.000 1.066 488 M CA 1.633 56.877 55.300 -0.094 0.000 1.123 488 M CB -0.002 32.555 32.600 -0.073 0.000 1.388 488 M HN 0.413 nan 8.290 nan 0.000 0.425 489 A N -0.506 122.269 122.820 -0.074 0.000 1.854 489 A HA -0.085 4.235 4.320 0.000 0.000 0.214 489 A C 1.991 179.559 177.584 -0.026 0.000 1.192 489 A CA 1.553 53.556 52.037 -0.057 0.000 0.611 489 A CB -1.011 17.939 19.000 -0.083 0.000 0.832 489 A HN 0.342 nan 8.150 nan 0.000 0.442 490 V N 0.209 120.109 119.914 -0.023 0.000 2.255 490 V HA -0.358 3.762 4.120 0.000 0.000 0.247 490 V C 2.693 178.833 176.094 0.077 0.000 1.051 490 V CA 2.377 64.702 62.300 0.041 0.000 1.018 490 V CB -1.048 30.827 31.823 0.088 0.000 0.641 490 V HN 0.630 nan 8.190 nan 0.000 0.445 491 Q N -0.374 119.463 119.800 0.061 0.000 2.014 491 Q HA -0.275 4.065 4.340 0.000 0.000 0.207 491 Q C 2.145 178.243 176.000 0.165 0.000 0.993 491 Q CA 2.093 57.937 55.803 0.068 0.000 0.850 491 Q CB -0.372 28.241 28.738 -0.209 0.000 0.916 491 Q HN 0.651 nan 8.270 nan 0.000 0.417 492 D N 0.085 120.544 120.400 0.099 0.000 2.144 492 D HA -0.135 4.505 4.640 0.000 0.000 0.199 492 D C 1.765 178.123 176.300 0.096 0.000 0.984 492 D CA 1.169 55.236 54.000 0.112 0.000 0.834 492 D CB -0.174 40.661 40.800 0.059 0.000 0.955 492 D HN 0.273 nan 8.370 nan 0.000 0.465 493 A N 0.983 123.847 122.820 0.074 0.000 1.851 493 A HA -0.185 4.135 4.320 0.000 0.000 0.216 493 A C 2.615 180.255 177.584 0.093 0.000 1.195 493 A CA 1.604 53.681 52.037 0.066 0.000 0.622 493 A CB -0.975 18.065 19.000 0.066 0.000 0.831 493 A HN 0.142 nan 8.150 nan 0.000 0.444 494 V N 0.747 120.744 119.914 0.139 0.000 2.287 494 V HA -0.285 3.835 4.120 0.000 0.000 0.248 494 V C 2.249 178.485 176.094 0.236 0.000 1.053 494 V CA 2.369 64.802 62.300 0.221 0.000 1.027 494 V CB -0.885 31.113 31.823 0.290 0.000 0.646 494 V HN 0.551 nan 8.190 nan 0.000 0.447 495 D N 0.053 120.615 120.400 0.270 0.000 2.149 495 D HA -0.204 4.436 4.640 0.000 0.000 0.194 495 D C 2.124 178.386 176.300 -0.064 0.000 1.001 495 D CA 1.880 56.033 54.000 0.255 0.000 0.849 495 D CB -0.058 40.930 40.800 0.314 0.000 0.939 495 D HN 0.499 nan 8.370 nan 0.000 0.449 496 A N 1.026 123.833 122.820 -0.022 0.000 1.826 496 A HA -0.105 4.215 4.320 0.000 0.000 0.214 496 A C 2.226 179.724 177.584 -0.143 0.000 1.212 496 A CA 0.836 52.818 52.037 -0.091 0.000 0.605 496 A CB -1.063 17.917 19.000 -0.034 0.000 0.861 496 A HN 0.200 nan 8.150 nan 0.000 0.447 497 L N -0.784 120.394 121.223 -0.075 0.000 2.082 497 L HA -0.294 4.046 4.340 0.000 0.000 0.223 497 L C 2.422 179.171 176.870 -0.202 0.000 1.086 497 L CA 2.568 57.351 54.840 -0.096 0.000 0.793 497 L CB -0.363 41.694 42.059 -0.004 0.000 0.896 497 L HN 0.391 nan 8.230 nan 0.000 0.441 498 M N -1.920 117.565 119.600 -0.192 0.000 2.193 498 M HA -0.114 4.366 4.480 0.000 0.000 0.265 498 M C 2.300 178.363 176.300 -0.396 0.000 1.071 498 M CA 1.520 56.656 55.300 -0.274 0.000 1.140 498 M CB -1.281 31.378 32.600 0.098 0.000 1.369 498 M HN 0.370 nan 8.290 nan 0.000 0.423 499 Q N 1.217 120.606 119.800 -0.686 0.000 2.173 499 Q HA -0.201 4.139 4.340 0.000 0.000 0.208 499 Q C 1.932 177.773 176.000 -0.265 0.000 0.989 499 Q CA 2.070 57.511 55.803 -0.603 0.000 0.872 499 Q CB -0.189 28.264 28.738 -0.475 0.000 0.909 499 Q HN 0.477 nan 8.270 nan 0.000 0.420 500 K N -0.944 119.298 120.400 -0.263 0.000 1.965 500 K HA -0.107 4.213 4.320 0.000 0.000 0.214 500 K C 1.983 178.411 176.600 -0.287 0.000 1.042 500 K CA 1.281 57.434 56.287 -0.225 0.000 0.950 500 K CB -0.520 31.850 32.500 -0.217 0.000 0.733 500 K HN 0.239 nan 8.250 nan 0.000 0.441 501 A N 0.712 123.247 122.820 -0.476 0.000 1.892 501 A HA -0.180 4.140 4.320 0.000 0.000 0.218 501 A C 1.973 179.215 177.584 -0.570 0.000 1.188 501 A CA 1.670 53.213 52.037 -0.823 0.000 0.631 501 A CB -1.011 17.148 19.000 -1.402 0.000 0.822 501 A HN 0.443 nan 8.150 nan 0.000 0.447 502 F N 0.055 119.835 119.950 -0.283 0.000 2.583 502 F HA -0.042 4.485 4.527 0.000 0.000 0.297 502 F C 0.260 176.039 175.800 -0.035 0.000 1.131 502 F CA 0.782 58.747 58.000 -0.057 0.000 1.467 502 F CB -0.554 38.463 39.000 0.029 0.000 1.097 502 F HN 0.177 nan 8.300 nan 0.000 0.586 503 N N -0.100 118.640 118.700 0.068 0.000 2.851 503 N HA 0.334 5.074 4.740 0.000 0.000 0.248 503 N C -1.005 174.501 175.510 -0.006 0.000 1.221 503 N CA -0.191 52.884 53.050 0.040 0.000 0.847 503 N CB 0.854 39.352 38.487 0.017 0.000 1.150 503 N HN -0.040 nan 8.380 nan 0.000 0.507 504 S N -1.334 114.381 115.700 0.025 0.000 2.810 504 S HA 0.027 4.497 4.470 0.000 0.000 0.155 504 S C 0.379 175.023 174.600 0.074 0.000 0.649 504 S CA -0.780 57.430 58.200 0.017 0.000 0.817 504 S CB -0.716 62.461 63.200 -0.037 0.000 1.488 504 S HN 0.088 nan 8.310 nan 0.000 0.504 505 S N 2.120 117.864 115.700 0.072 0.000 2.455 505 S HA -0.210 4.260 4.470 0.000 0.000 0.252 505 S C 1.636 176.295 174.600 0.098 0.000 1.075 505 S CA 1.971 60.221 58.200 0.083 0.000 1.038 505 S CB -0.582 62.647 63.200 0.049 0.000 0.835 505 S HN 1.495 nan 8.310 nan 0.000 0.482 506 S N 0.318 116.075 115.700 0.094 0.000 3.120 506 S HA 0.351 4.821 4.470 0.000 0.000 0.259 506 S C -0.362 174.359 174.600 0.202 0.000 1.191 506 S CA -0.379 57.881 58.200 0.100 0.000 1.257 506 S CB -0.889 62.350 63.200 0.065 0.000 0.964 506 S HN 0.335 nan 8.310 nan 0.000 0.473 507 F N 1.631 121.571 119.950 -0.016 0.000 2.670 507 F HA 0.372 4.899 4.527 0.000 0.000 0.332 507 F C -1.209 174.589 175.800 -0.003 0.000 1.179 507 F CA -1.110 56.873 58.000 -0.028 0.000 1.076 507 F CB 1.211 40.170 39.000 -0.069 0.000 1.322 507 F HN 0.176 nan 8.300 nan 0.000 0.515 508 N N 3.290 121.704 118.700 -0.476 0.000 2.437 508 N HA 0.107 4.847 4.740 0.000 0.000 0.243 508 N C 0.839 176.078 175.510 -0.452 0.000 1.041 508 N CA 0.663 53.515 53.050 -0.330 0.000 0.940 508 N CB 1.585 39.937 38.487 -0.225 0.000 1.133 508 N HN 0.736 nan 8.380 nan 0.000 0.506 509 S N 3.632 119.243 115.700 -0.148 0.000 2.370 509 S HA -0.143 4.327 4.470 0.000 0.000 0.226 509 S C 1.391 176.043 174.600 0.086 0.000 1.033 509 S CA 0.771 59.019 58.200 0.080 0.000 1.011 509 S CB -0.143 63.209 63.200 0.254 0.000 0.852 509 S HN 0.621 nan 8.310 nan 0.000 0.457 510 N N 1.464 120.163 118.700 -0.002 0.000 2.120 510 N HA -0.073 4.667 4.740 0.000 0.000 0.188 510 N C 1.636 177.116 175.510 -0.051 0.000 1.024 510 N CA 1.789 54.830 53.050 -0.014 0.000 0.852 510 N CB -0.676 37.791 38.487 -0.033 0.000 1.003 510 N HN 0.466 nan 8.380 nan 0.000 0.424 511 T N 1.152 115.648 114.554 -0.097 0.000 2.803 511 T HA -0.127 4.223 4.350 0.000 0.000 0.269 511 T C 1.502 176.157 174.700 -0.076 0.000 1.052 511 T CA 0.748 62.781 62.100 -0.112 0.000 1.136 511 T CB -0.295 68.478 68.868 -0.159 0.000 0.864 511 T HN 0.207 nan 8.240 nan 0.000 0.467 512 F N 2.102 121.924 119.950 -0.214 0.000 2.037 512 F HA 0.067 4.594 4.527 0.000 0.000 0.291 512 F C 2.118 177.876 175.800 -0.070 0.000 1.137 512 F CA 0.605 58.526 58.000 -0.132 0.000 1.178 512 F CB -0.893 38.039 39.000 -0.113 0.000 0.995 512 F HN -0.041 nan 8.300 nan 0.000 0.472 513 L N 0.455 121.553 121.223 -0.208 0.000 2.123 513 L HA -0.282 4.058 4.340 0.000 0.000 0.217 513 L C 1.907 178.581 176.870 -0.327 0.000 1.081 513 L CA 2.664 57.333 54.840 -0.284 0.000 0.772 513 L CB -1.463 40.589 42.059 -0.012 0.000 0.890 513 L HN 0.385 nan 8.230 nan 0.000 0.437 514 T N 0.157 114.560 114.554 -0.252 0.000 2.643 514 T HA -0.097 4.253 4.350 0.000 0.000 0.256 514 T C 1.844 176.386 174.700 -0.263 0.000 1.061 514 T CA 0.856 62.800 62.100 -0.259 0.000 1.163 514 T CB -0.145 68.612 68.868 -0.185 0.000 0.865 514 T HN 0.277 nan 8.240 nan 0.000 0.407 515 R N 1.471 121.846 120.500 -0.209 0.000 2.316 515 R HA 0.035 4.375 4.340 0.000 0.000 0.232 515 R C 2.161 178.377 176.300 -0.141 0.000 1.137 515 R CA 0.385 56.392 56.100 -0.155 0.000 1.012 515 R CB -1.069 29.198 30.300 -0.054 0.000 0.859 515 R HN 0.339 nan 8.270 nan 0.000 0.474 516 L N 0.347 121.382 121.223 -0.313 0.000 2.049 516 L HA -0.042 4.298 4.340 0.000 0.000 0.203 516 L C 1.965 178.725 176.870 -0.184 0.000 1.074 516 L CA 1.382 56.024 54.840 -0.330 0.000 0.749 516 L CB -0.669 40.943 42.059 -0.745 0.000 0.907 516 L HN 0.133 nan 8.230 nan 0.000 0.439 517 L N -0.521 120.553 121.223 -0.250 0.000 2.127 517 L HA -0.210 4.130 4.340 0.000 0.000 0.211 517 L C 2.573 179.348 176.870 -0.159 0.000 1.089 517 L CA 0.699 55.411 54.840 -0.213 0.000 0.757 517 L CB -0.541 41.268 42.059 -0.417 0.000 0.899 517 L HN 0.117 nan 8.230 nan 0.000 0.434 518 V N -1.163 118.636 119.914 -0.192 0.000 2.427 518 V HA -0.257 3.863 4.120 0.000 0.000 0.248 518 V C 2.402 178.399 176.094 -0.162 0.000 1.051 518 V CA 1.465 63.654 62.300 -0.186 0.000 1.048 518 V CB -0.667 31.009 31.823 -0.244 0.000 0.666 518 V HN 0.459 nan 8.190 nan 0.000 0.456 519 H N -1.040 117.988 119.070 -0.070 0.000 2.470 519 H HA 0.171 4.727 4.556 0.000 0.000 0.289 519 H C 1.777 177.099 175.328 -0.011 0.000 1.033 519 H CA 0.877 56.906 56.048 -0.032 0.000 1.331 519 H CB 0.094 29.843 29.762 -0.023 0.000 1.414 519 H HN 0.359 nan 8.280 nan 0.000 0.545 520 M N 0.085 119.742 119.600 0.094 0.000 2.719 520 M HA 0.138 4.618 4.480 0.000 0.000 0.247 520 M C 0.916 177.251 176.300 0.059 0.000 1.287 520 M CA -0.051 55.294 55.300 0.075 0.000 1.004 520 M CB 0.248 32.884 32.600 0.059 0.000 1.514 520 M HN 0.195 nan 8.290 nan 0.000 0.462 521 G N 1.008 109.836 108.800 0.046 0.000 2.420 521 G HA2 -0.261 3.699 3.960 0.000 0.000 0.305 521 G HA3 -0.261 3.699 3.960 0.000 0.000 0.305 521 G C 0.621 175.557 174.900 0.061 0.000 0.971 521 G CA 0.446 45.569 45.100 0.040 0.000 0.843 521 G HN 0.605 nan 8.290 nan 0.000 0.512 522 L N -1.989 119.277 121.223 0.073 0.000 2.513 522 L HA 0.486 4.826 4.340 0.000 0.000 0.222 522 L C 0.692 177.718 176.870 0.261 0.000 1.096 522 L CA -0.009 54.935 54.840 0.173 0.000 0.857 522 L CB 0.250 42.444 42.059 0.225 0.000 1.026 522 L HN 0.308 nan 8.230 nan 0.000 0.469 523 L N 0.532 121.805 121.223 0.083 0.000 2.455 523 L HA 0.339 4.679 4.340 0.000 0.000 0.264 523 L C -0.522 176.344 176.870 -0.007 0.000 0.968 523 L CA -0.784 54.093 54.840 0.063 0.000 0.827 523 L CB 1.666 43.584 42.059 -0.236 0.000 1.317 523 L HN 0.071 nan 8.230 nan 0.000 0.407 524 K N 2.289 122.702 120.400 0.021 0.000 2.416 524 K HA 0.500 4.820 4.320 0.000 0.000 0.283 524 K C -0.163 176.410 176.600 -0.046 0.000 1.037 524 K CA -0.018 56.263 56.287 -0.009 0.000 0.995 524 K CB 0.487 32.992 32.500 0.009 0.000 0.938 524 K HN 0.689 nan 8.250 nan 0.000 0.475 525 S N 1.241 116.902 115.700 -0.064 0.000 2.713 525 S HA 0.069 4.539 4.470 0.000 0.000 0.283 525 S C 0.555 175.120 174.600 -0.057 0.000 1.161 525 S CA -0.845 57.304 58.200 -0.084 0.000 0.999 525 S CB 1.538 64.664 63.200 -0.123 0.000 1.039 525 S HN 0.864 nan 8.310 nan 0.000 0.548 526 E N 0.560 120.726 120.200 -0.056 0.000 2.445 526 E HA 0.042 4.392 4.350 0.000 0.000 0.189 526 E C -0.118 176.460 176.600 -0.036 0.000 1.069 526 E CA 0.065 56.441 56.400 -0.039 0.000 0.871 526 E CB -0.055 29.624 29.700 -0.035 0.000 0.991 526 E HN 0.760 nan 8.360 nan 0.000 0.481 527 D N -1.017 119.356 120.400 -0.044 0.000 3.076 527 D HA 0.126 4.766 4.640 0.000 0.000 0.301 527 D C -0.667 175.610 176.300 -0.037 0.000 1.260 527 D CA -0.742 53.236 54.000 -0.037 0.000 1.027 527 D CB 0.415 41.191 40.800 -0.039 0.000 1.370 527 D HN -0.132 nan 8.370 nan 0.000 0.602 528 K N 1.247 121.629 120.400 -0.030 0.000 2.404 528 K HA 0.424 4.744 4.320 0.000 0.000 0.257 528 K C -0.716 175.870 176.600 -0.024 0.000 1.026 528 K CA -0.626 55.647 56.287 -0.023 0.000 0.951 528 K CB 1.064 33.558 32.500 -0.010 0.000 1.203 528 K HN 0.387 nan 8.250 nan 0.000 0.446 529 V N 0.980 120.870 119.914 -0.040 0.000 2.547 529 V HA 0.452 4.572 4.120 0.000 0.000 0.299 529 V C -0.351 175.752 176.094 0.016 0.000 1.040 529 V CA -0.967 61.313 62.300 -0.032 0.000 0.913 529 V CB 1.460 33.186 31.823 -0.162 0.000 0.992 529 V HN 0.720 nan 8.190 nan 0.000 0.449 530 K N 3.990 124.427 120.400 0.062 0.000 2.262 530 K HA 0.572 4.892 4.320 0.000 0.000 0.288 530 K C 0.362 177.011 176.600 0.081 0.000 1.090 530 K CA -0.042 56.279 56.287 0.056 0.000 0.918 530 K CB 0.293 32.820 32.500 0.045 0.000 1.139 530 K HN 1.142 nan 8.250 nan 0.000 0.462 531 A N 5.937 128.792 122.820 0.058 0.000 2.546 531 A HA 0.088 4.408 4.320 0.000 0.000 0.243 531 A C 0.685 178.306 177.584 0.061 0.000 1.063 531 A CA -0.570 51.507 52.037 0.066 0.000 0.757 531 A CB -0.181 18.846 19.000 0.045 0.000 0.991 531 A HN 0.807 nan 8.150 nan 0.000 0.503 532 I N 1.102 121.714 120.570 0.070 0.000 2.754 532 I HA 0.353 4.523 4.170 0.000 0.000 0.285 532 I C 1.048 177.194 176.117 0.049 0.000 1.166 532 I CA 0.330 61.659 61.300 0.050 0.000 1.417 532 I CB -0.671 37.357 38.000 0.047 0.000 1.382 532 I HN 0.730 nan 8.210 nan 0.000 0.588 533 A N 5.660 128.505 122.820 0.043 0.000 1.844 533 A HA -0.233 4.087 4.320 0.000 0.000 0.214 533 A C 1.061 178.680 177.584 0.059 0.000 1.217 533 A CA 1.971 54.036 52.037 0.046 0.000 0.644 533 A CB -0.975 18.051 19.000 0.043 0.000 0.850 533 A HN 0.949 nan 8.150 nan 0.000 0.456 534 N N -1.112 117.631 118.700 0.071 0.000 2.430 534 N HA 0.418 5.158 4.740 0.000 0.000 0.292 534 N C -0.466 175.109 175.510 0.108 0.000 1.051 534 N CA -0.452 52.656 53.050 0.095 0.000 0.917 534 N CB 1.017 39.575 38.487 0.117 0.000 1.164 534 N HN 0.043 nan 8.380 nan 0.000 0.484 535 L N 3.494 124.786 121.223 0.115 0.000 2.629 535 L HA 0.208 4.548 4.340 0.000 0.000 0.230 535 L C 0.971 177.910 176.870 0.114 0.000 1.151 535 L CA 0.084 54.985 54.840 0.101 0.000 0.924 535 L CB -1.541 40.570 42.059 0.087 0.000 1.137 535 L HN 0.661 nan 8.230 nan 0.000 0.457 536 Y N 0.927 121.240 120.300 0.022 0.000 2.109 536 Y HA -0.108 4.442 4.550 0.000 0.000 0.285 536 Y C 2.308 178.173 175.900 -0.058 0.000 1.131 536 Y CA 1.551 59.654 58.100 0.006 0.000 1.121 536 Y CB -0.638 37.858 38.460 0.060 0.000 0.987 536 Y HN 0.197 nan 8.280 nan 0.000 0.495 537 G N 0.324 109.042 108.800 -0.137 0.000 2.529 537 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 537 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 537 G C -0.565 174.151 174.900 -0.307 0.000 1.177 537 G CA 1.206 46.163 45.100 -0.239 0.000 0.773 537 G HN 0.369 nan 8.290 nan 0.000 0.573 538 P HA -0.038 nan 4.420 nan 0.000 0.213 538 P C 2.094 179.375 177.300 -0.033 0.000 1.170 538 P CA 0.671 63.767 63.100 -0.007 0.000 0.893 538 P CB -0.205 31.569 31.700 0.123 0.000 0.784 539 L N -2.102 119.071 121.223 -0.084 0.000 2.263 539 L HA -0.203 4.137 4.340 0.000 0.000 0.216 539 L C 2.279 178.987 176.870 -0.270 0.000 1.111 539 L CA 1.192 55.961 54.840 -0.117 0.000 0.773 539 L CB -0.492 41.527 42.059 -0.066 0.000 0.906 539 L HN 0.057 nan 8.230 nan 0.000 0.439 540 M N -1.782 117.509 119.600 -0.514 0.000 2.429 540 M HA 0.047 4.527 4.480 0.000 0.000 0.265 540 M C 2.526 178.492 176.300 -0.557 0.000 1.120 540 M CA 1.361 56.187 55.300 -0.790 0.000 1.173 540 M CB -1.043 30.527 32.600 -1.716 0.000 1.343 540 M HN 0.212 nan 8.290 nan 0.000 0.464 541 A N 0.720 123.296 122.820 -0.406 0.000 1.877 541 A HA -0.125 4.195 4.320 0.000 0.000 0.216 541 A C 2.263 179.935 177.584 0.146 0.000 1.186 541 A CA 1.350 53.338 52.037 -0.082 0.000 0.620 541 A CB -0.970 17.936 19.000 -0.157 0.000 0.822 541 A HN 0.438 nan 8.150 nan 0.000 0.443 542 L N -0.303 121.018 121.223 0.164 0.000 2.046 542 L HA -0.229 4.111 4.340 0.000 0.000 0.208 542 L C 2.568 179.395 176.870 -0.072 0.000 1.077 542 L CA 1.625 56.517 54.840 0.085 0.000 0.747 542 L CB -0.723 41.355 42.059 0.032 0.000 0.896 542 L HN 0.553 nan 8.230 nan 0.000 0.432 543 N N -0.185 118.447 118.700 -0.113 0.000 2.132 543 N HA -0.302 4.438 4.740 0.000 0.000 0.191 543 N C 1.841 177.301 175.510 -0.083 0.000 1.015 543 N CA 2.008 54.969 53.050 -0.148 0.000 0.864 543 N CB -0.117 38.240 38.487 -0.216 0.000 1.006 543 N HN 0.416 nan 8.380 nan 0.000 0.430 544 H N -0.156 118.836 119.070 -0.129 0.000 2.294 544 H HA 0.107 4.663 4.556 0.000 0.000 0.306 544 H C 2.259 177.524 175.328 -0.104 0.000 1.065 544 H CA 1.850 57.852 56.048 -0.076 0.000 1.343 544 H CB -0.613 29.150 29.762 0.003 0.000 1.396 544 H HN 0.238 nan 8.280 nan 0.000 0.506 545 M N 0.098 119.591 119.600 -0.179 0.000 2.108 545 M HA -0.194 4.286 4.480 0.000 0.000 0.257 545 M C 1.655 177.608 176.300 -0.578 0.000 1.071 545 M CA 2.012 57.131 55.300 -0.302 0.000 1.093 545 M CB -0.159 32.435 32.600 -0.011 0.000 1.345 545 M HN 0.256 nan 8.290 nan 0.000 0.403 546 V N 0.638 120.170 119.914 -0.638 0.000 2.720 546 V HA -0.266 3.854 4.120 0.000 0.000 0.256 546 V C 2.119 177.959 176.094 -0.423 0.000 1.082 546 V CA 1.792 63.612 62.300 -0.799 0.000 1.101 546 V CB -0.948 30.537 31.823 -0.563 0.000 0.693 546 V HN 0.614 nan 8.190 nan 0.000 0.479 547 Q N -0.900 118.692 119.800 -0.346 0.000 2.163 547 Q HA -0.019 4.321 4.340 0.000 0.000 0.198 547 Q C 0.926 176.767 176.000 -0.265 0.000 0.954 547 Q CA 0.256 55.918 55.803 -0.235 0.000 0.851 547 Q CB -0.030 28.611 28.738 -0.162 0.000 0.928 547 Q HN 0.578 nan 8.270 nan 0.000 0.459 548 Q N 1.039 120.581 119.800 -0.430 0.000 2.614 548 Q HA -0.088 4.252 4.340 0.000 0.000 0.244 548 Q C 0.621 176.397 176.000 -0.374 0.000 1.097 548 Q CA 0.662 56.186 55.803 -0.465 0.000 0.986 548 Q CB 0.277 28.488 28.738 -0.878 0.000 1.308 548 Q HN 0.165 nan 8.270 nan 0.000 0.546 549 D N -0.120 120.122 120.400 -0.263 0.000 2.324 549 D HA -0.073 4.567 4.640 0.000 0.000 0.212 549 D C 1.472 177.705 176.300 -0.113 0.000 0.984 549 D CA 0.345 54.266 54.000 -0.132 0.000 0.885 549 D CB 0.236 41.013 40.800 -0.038 0.000 0.996 549 D HN 0.603 nan 8.370 nan 0.000 0.505 550 Y N -0.113 120.191 120.300 0.008 0.000 2.736 550 Y HA 0.055 4.605 4.550 0.000 0.000 0.298 550 Y C 0.042 175.862 175.900 -0.133 0.000 1.156 550 Y CA -0.388 57.705 58.100 -0.012 0.000 1.384 550 Y CB -1.592 36.905 38.460 0.063 0.000 0.976 550 Y HN -0.197 nan 8.280 nan 0.000 0.556 551 F N 3.656 123.336 119.950 -0.451 0.000 2.411 551 F HA 0.537 5.064 4.527 0.000 0.000 0.350 551 F C -2.537 172.992 175.800 -0.452 0.000 1.114 551 F CA -4.004 53.661 58.000 -0.559 0.000 1.135 551 F CB 0.941 39.666 39.000 -0.458 0.000 1.120 551 F HN -0.188 nan 8.300 nan 0.000 0.495 552 P HA 0.123 nan 4.420 nan 0.000 0.263 552 P C 0.158 177.030 177.300 -0.713 0.000 1.247 552 P CA 0.279 62.877 63.100 -0.836 0.000 0.876 552 P CB 0.215 31.452 31.700 -0.772 0.000 0.928 553 K N 2.290 122.508 120.400 -0.303 0.000 2.640 553 K HA -0.022 4.298 4.320 0.000 0.000 0.193 553 K C 1.604 178.156 176.600 -0.080 0.000 1.036 553 K CA 1.658 57.892 56.287 -0.088 0.000 0.962 553 K CB -1.128 31.355 32.500 -0.028 0.000 0.791 553 K HN 0.520 nan 8.250 nan 0.000 0.491 554 A N 0.161 122.882 122.820 -0.164 0.000 1.997 554 A HA 0.253 4.573 4.320 0.000 0.000 0.212 554 A C 2.043 179.593 177.584 -0.056 0.000 1.178 554 A CA 0.658 52.640 52.037 -0.093 0.000 0.698 554 A CB 0.118 19.057 19.000 -0.101 0.000 0.842 554 A HN 0.423 nan 8.150 nan 0.000 0.458 555 L N -0.328 120.830 121.223 -0.109 0.000 2.610 555 L HA 0.075 4.415 4.340 0.000 0.000 0.232 555 L C 2.609 179.565 176.870 0.144 0.000 1.149 555 L CA 0.334 55.179 54.840 0.009 0.000 0.872 555 L CB -0.673 41.384 42.059 -0.003 0.000 0.992 555 L HN 0.363 nan 8.230 nan 0.000 0.447 556 A N 2.207 125.119 122.820 0.153 0.000 1.859 556 A HA -0.179 4.141 4.320 0.000 0.000 0.218 556 A C 0.285 177.955 177.584 0.143 0.000 1.209 556 A CA 2.220 54.376 52.037 0.198 0.000 0.639 556 A CB -1.949 17.136 19.000 0.143 0.000 0.835 556 A HN 0.332 nan 8.150 nan 0.000 0.450 557 P HA -0.091 nan 4.420 nan 0.000 0.218 557 P C 1.181 178.552 177.300 0.120 0.000 1.149 557 P CA 0.931 64.090 63.100 0.099 0.000 0.817 557 P CB -0.172 31.570 31.700 0.070 0.000 0.785 558 L N -1.037 120.261 121.223 0.124 0.000 2.275 558 L HA -0.050 4.290 4.340 0.000 0.000 0.215 558 L C 2.704 179.694 176.870 0.200 0.000 1.119 558 L CA 1.354 56.288 54.840 0.157 0.000 0.790 558 L CB -1.425 40.695 42.059 0.100 0.000 0.919 558 L HN -0.035 nan 8.230 nan 0.000 0.443 559 L N -1.587 119.736 121.223 0.166 0.000 2.145 559 L HA -0.084 4.256 4.340 0.000 0.000 0.201 559 L C 2.322 179.282 176.870 0.150 0.000 1.075 559 L CA 0.449 55.380 54.840 0.152 0.000 0.773 559 L CB -0.072 42.061 42.059 0.123 0.000 0.936 559 L HN 0.250 nan 8.230 nan 0.000 0.451 560 L N 0.641 121.943 121.223 0.132 0.000 2.043 560 L HA -0.210 4.130 4.340 0.000 0.000 0.212 560 L C 2.493 179.433 176.870 0.118 0.000 1.075 560 L CA 2.306 57.222 54.840 0.127 0.000 0.752 560 L CB -0.925 41.222 42.059 0.146 0.000 0.891 560 L HN 0.208 nan 8.230 nan 0.000 0.432 561 A N -1.293 121.598 122.820 0.118 0.000 1.898 561 A HA -0.157 4.163 4.320 0.000 0.000 0.216 561 A C 1.983 179.533 177.584 -0.057 0.000 1.181 561 A CA 1.727 53.786 52.037 0.037 0.000 0.620 561 A CB -1.026 18.008 19.000 0.057 0.000 0.819 561 A HN 0.472 nan 8.150 nan 0.000 0.442 562 F N -0.818 119.145 119.950 0.021 0.000 2.811 562 F HA 0.104 4.631 4.527 0.000 0.000 0.301 562 F C 1.712 177.519 175.800 0.012 0.000 1.151 562 F CA 0.378 58.385 58.000 0.011 0.000 1.412 562 F CB 0.537 39.537 39.000 -0.001 0.000 1.113 562 F HN 0.025 nan 8.300 nan 0.000 0.579 563 V N -1.460 118.525 119.914 0.118 0.000 3.085 563 V HA -0.114 4.006 4.120 0.000 0.000 0.245 563 V C 2.125 178.243 176.094 0.040 0.000 1.114 563 V CA 1.721 64.067 62.300 0.076 0.000 1.108 563 V CB -0.442 31.412 31.823 0.052 0.000 0.798 563 V HN 0.352 nan 8.190 nan 0.000 0.471 564 T N -1.347 113.226 114.554 0.032 0.000 3.023 564 T HA -0.047 4.303 4.350 0.000 0.000 0.266 564 T C 1.081 175.765 174.700 -0.026 0.000 1.093 564 T CA 0.212 62.327 62.100 0.024 0.000 1.129 564 T CB -0.196 68.701 68.868 0.049 0.000 0.899 564 T HN 0.259 nan 8.240 nan 0.000 0.491 565 K N 3.843 124.196 120.400 -0.079 0.000 2.405 565 K HA 0.115 4.435 4.320 0.000 0.000 0.276 565 K C -2.731 173.833 176.600 -0.061 0.000 1.099 565 K CA -1.824 54.380 56.287 -0.139 0.000 1.120 565 K CB -0.407 31.919 32.500 -0.290 0.000 0.877 565 K HN 0.082 nan 8.250 nan 0.000 0.472 566 P HA -0.086 nan 4.420 nan 0.000 0.253 566 P C -1.338 175.957 177.300 -0.008 0.000 1.159 566 P CA 0.574 63.661 63.100 -0.021 0.000 0.779 566 P CB 0.185 31.869 31.700 -0.025 0.000 0.745 567 N N 1.749 120.456 118.700 0.010 0.000 2.455 567 N HA 0.168 4.908 4.740 0.000 0.000 0.285 567 N C 0.763 176.291 175.510 0.030 0.000 1.080 567 N CA -0.518 52.547 53.050 0.024 0.000 0.932 567 N CB 0.970 39.482 38.487 0.041 0.000 1.610 567 N HN 0.032 nan 8.380 nan 0.000 0.493 568 S N 3.426 119.142 115.700 0.028 0.000 2.435 568 S HA -0.346 4.124 4.470 0.000 0.000 0.250 568 S C 1.825 176.447 174.600 0.036 0.000 1.065 568 S CA 2.727 60.944 58.200 0.029 0.000 1.243 568 S CB -0.879 62.337 63.200 0.027 0.000 1.158 568 S HN 0.818 nan 8.310 nan 0.000 0.430 569 A N 0.872 123.717 122.820 0.042 0.000 1.902 569 A HA 0.024 4.344 4.320 0.000 0.000 0.217 569 A C 2.117 179.736 177.584 0.059 0.000 1.181 569 A CA 1.713 53.781 52.037 0.051 0.000 0.623 569 A CB -0.901 18.132 19.000 0.055 0.000 0.818 569 A HN 0.681 nan 8.150 nan 0.000 0.443 570 L N -0.210 121.048 121.223 0.058 0.000 2.749 570 L HA -0.015 4.325 4.340 0.000 0.000 0.245 570 L C 1.292 178.196 176.870 0.056 0.000 1.156 570 L CA 1.427 56.303 54.840 0.061 0.000 0.890 570 L CB -0.567 41.528 42.059 0.059 0.000 1.036 570 L HN 0.510 nan 8.230 nan 0.000 0.441 571 E N -2.634 117.597 120.200 0.052 0.000 2.441 571 E HA 0.124 4.474 4.350 0.000 0.000 0.212 571 E C 1.497 178.127 176.600 0.051 0.000 0.840 571 E CA 0.366 56.794 56.400 0.046 0.000 1.143 571 E CB 0.372 30.091 29.700 0.033 0.000 1.153 571 E HN 0.312 nan 8.360 nan 0.000 0.539 572 S N 0.274 116.005 115.700 0.051 0.000 2.803 572 S HA -0.001 4.469 4.470 0.000 0.000 0.226 572 S C 0.366 175.000 174.600 0.057 0.000 0.962 572 S CA 0.221 58.449 58.200 0.046 0.000 0.968 572 S CB -0.199 63.026 63.200 0.043 0.000 0.786 572 S HN 0.248 nan 8.310 nan 0.000 0.527 573 C N 0.861 120.210 119.300 0.082 0.000 3.208 573 C HA 0.257 4.717 4.460 0.000 0.000 0.250 573 C C 1.820 176.902 174.990 0.153 0.000 2.195 573 C CA -0.822 58.267 59.018 0.119 0.000 1.303 573 C CB -1.214 26.631 27.740 0.175 0.000 2.376 573 C HN 0.474 nan 8.230 nan 0.000 0.545 574 S N 1.231 117.009 115.700 0.131 0.000 2.408 574 S HA -0.291 4.179 4.470 0.000 0.000 0.241 574 S C 1.510 176.253 174.600 0.238 0.000 1.080 574 S CA 2.420 60.710 58.200 0.150 0.000 1.109 574 S CB -0.353 62.923 63.200 0.127 0.000 0.966 574 S HN 0.727 nan 8.310 nan 0.000 0.449 575 F N 2.551 122.555 119.950 0.090 0.000 1.997 575 F HA -0.120 4.407 4.527 0.000 0.000 0.296 575 F C 2.537 178.409 175.800 0.121 0.000 1.160 575 F CA 1.159 59.223 58.000 0.108 0.000 1.176 575 F CB -1.394 37.658 39.000 0.087 0.000 0.964 575 F HN 0.176 nan 8.300 nan 0.000 0.484 576 A N 0.542 123.417 122.820 0.092 0.000 1.954 576 A HA -0.347 3.973 4.320 0.000 0.000 0.222 576 A C 2.457 179.974 177.584 -0.112 0.000 1.199 576 A CA 2.511 54.514 52.037 -0.056 0.000 0.657 576 A CB -1.115 18.011 19.000 0.209 0.000 0.823 576 A HN 0.573 nan 8.150 nan 0.000 0.463 577 R N -1.583 118.917 120.500 0.000 0.000 2.064 577 R HA -0.173 4.167 4.340 0.000 0.000 0.228 577 R C 2.277 178.570 176.300 -0.012 0.000 1.144 577 R CA 1.657 57.755 56.100 -0.004 0.000 0.932 577 R CB -0.715 29.611 30.300 0.044 0.000 0.833 577 R HN 0.822 nan 8.270 nan 0.000 0.429 578 H N -0.045 118.977 119.070 -0.080 0.000 2.394 578 H HA -0.150 4.406 4.556 0.000 0.000 0.297 578 H C 1.791 177.006 175.328 -0.189 0.000 1.113 578 H CA 1.769 57.758 56.048 -0.099 0.000 1.277 578 H CB 0.143 29.902 29.762 -0.006 0.000 1.370 578 H HN 0.270 nan 8.280 nan 0.000 0.506 579 S N 1.116 116.665 115.700 -0.252 0.000 2.354 579 S HA -0.190 4.280 4.470 0.000 0.000 0.219 579 S C 2.242 176.672 174.600 -0.283 0.000 1.035 579 S CA 1.186 59.160 58.200 -0.377 0.000 1.037 579 S CB -0.656 62.248 63.200 -0.493 0.000 0.956 579 S HN 0.403 nan 8.310 nan 0.000 0.428 580 L N 1.317 122.397 121.223 -0.238 0.000 2.013 580 L HA -0.171 4.169 4.340 0.000 0.000 0.212 580 L C 2.304 179.025 176.870 -0.249 0.000 1.073 580 L CA 1.482 56.198 54.840 -0.206 0.000 0.753 580 L CB -0.429 41.539 42.059 -0.153 0.000 0.890 580 L HN 0.341 nan 8.230 nan 0.000 0.432 581 L N -0.942 120.108 121.223 -0.288 0.000 2.012 581 L HA -0.281 4.059 4.340 0.000 0.000 0.210 581 L C 2.838 179.132 176.870 -0.959 0.000 1.073 581 L CA 1.278 55.775 54.840 -0.571 0.000 0.748 581 L CB -0.581 41.194 42.059 -0.472 0.000 0.891 581 L HN 0.404 nan 8.230 nan 0.000 0.431 582 Q N -0.458 119.007 119.800 -0.559 0.000 2.020 582 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 582 Q C 2.245 178.108 176.000 -0.227 0.000 0.982 582 Q CA 2.191 57.773 55.803 -0.368 0.000 0.838 582 Q CB -0.755 27.844 28.738 -0.233 0.000 0.899 582 Q HN 0.464 nan 8.270 nan 0.000 0.423 583 T N 2.183 116.612 114.554 -0.209 0.000 2.653 583 T HA -0.173 4.177 4.350 0.000 0.000 0.268 583 T C 2.046 176.686 174.700 -0.101 0.000 1.035 583 T CA 1.359 63.374 62.100 -0.141 0.000 1.154 583 T CB -0.364 68.408 68.868 -0.160 0.000 0.862 583 T HN 0.184 nan 8.240 nan 0.000 0.441 584 L N -0.661 120.486 121.223 -0.127 0.000 2.093 584 L HA -0.049 4.291 4.340 0.000 0.000 0.208 584 L C 2.358 179.297 176.870 0.115 0.000 1.085 584 L CA 1.376 56.200 54.840 -0.028 0.000 0.755 584 L CB -0.636 41.406 42.059 -0.028 0.000 0.904 584 L HN 0.418 nan 8.230 nan 0.000 0.435 585 Y N 0.441 120.744 120.300 0.004 0.000 2.315 585 Y HA -0.323 4.227 4.550 0.000 0.000 0.288 585 Y C 2.820 178.723 175.900 0.006 0.000 1.154 585 Y CA 0.753 58.860 58.100 0.011 0.000 1.229 585 Y CB -0.300 38.172 38.460 0.021 0.000 0.980 585 Y HN 0.269 nan 8.280 nan 0.000 0.540 586 K N 0.907 121.393 120.400 0.143 0.000 2.166 586 K HA 0.116 4.436 4.320 0.000 0.000 0.201 586 K C 1.061 177.690 176.600 0.049 0.000 1.052 586 K CA 0.822 57.155 56.287 0.076 0.000 0.969 586 K CB -1.186 31.338 32.500 0.040 0.000 0.761 586 K HN 0.211 nan 8.250 nan 0.000 0.459 587 V N 0.000 119.937 119.914 0.039 0.000 2.409 587 V HA 0.000 4.120 4.120 0.000 0.000 0.244 587 V CA 0.000 62.319 62.300 0.032 0.000 1.235 587 V CB 0.000 31.839 31.823 0.026 0.000 1.184 587 V HN 0.000 nan 8.190 nan 0.000 0.556