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 1ujz_1_B DATA FIRST_RESID 447 DATA SEQUENCE RNKPGKATGK GKPVNNKWLN NAGKDLGSPV PDRIANKLRD KEFKSFDDFR DATA SEQUENCE KKFWEEVSKD PELSKQFSRN NNDRMKVGKA PQTRTQDVSG KRRSFELHHE DATA SEQUENCE KPISQNGGVY DMDNISVVTP KRAIDIH 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 447 R HA 0.000 nan 4.340 nan 0.000 0.208 447 R C 0.000 176.351 176.300 0.085 0.000 0.893 447 R CA 0.000 56.155 56.100 0.092 0.000 0.921 447 R CB 0.000 30.364 30.300 0.107 0.000 0.687 448 N N 0.787 119.555 118.700 0.113 0.000 2.386 448 N HA 0.174 4.913 4.740 -0.000 0.000 0.291 448 N C -1.011 174.577 175.510 0.129 0.000 1.309 448 N CA 0.283 53.390 53.050 0.095 0.000 0.948 448 N CB 0.615 39.155 38.487 0.088 0.000 1.083 448 N HN 0.036 nan 8.380 nan 0.000 0.527 449 K N 0.700 121.193 120.400 0.155 0.000 2.208 449 K HA 0.493 4.813 4.320 -0.000 0.000 0.247 449 K C -2.199 174.554 176.600 0.253 0.000 0.953 449 K CA -1.519 54.865 56.287 0.161 0.000 0.837 449 K CB 1.047 33.614 32.500 0.111 0.000 1.131 449 K HN 0.379 nan 8.250 nan 0.000 0.431 450 P HA 0.244 nan 4.420 nan 0.000 0.271 450 P C -0.291 177.007 177.300 -0.002 0.000 1.233 450 P CA -0.153 63.011 63.100 0.106 0.000 0.789 450 P CB 0.752 32.481 31.700 0.048 0.000 0.951 451 G N -0.031 108.597 108.800 -0.286 0.000 2.328 451 G HA2 0.349 4.309 3.960 -0.000 0.000 0.295 451 G HA3 0.349 4.309 3.960 -0.000 0.000 0.295 451 G C -1.878 172.687 174.900 -0.559 0.000 1.413 451 G CA -0.791 44.047 45.100 -0.436 0.000 0.817 451 G HN 0.415 nan 8.290 nan 0.000 0.546 452 K N -0.136 120.080 120.400 -0.307 0.000 2.203 452 K HA 0.723 5.043 4.320 -0.000 0.000 0.251 452 K C 0.097 176.706 176.600 0.016 0.000 0.944 452 K CA -0.500 55.718 56.287 -0.116 0.000 0.829 452 K CB 2.423 34.894 32.500 -0.049 0.000 1.125 452 K HN 0.779 nan 8.250 nan 0.000 0.430 453 A N 1.590 124.539 122.820 0.216 0.000 2.388 453 A HA 0.426 4.746 4.320 -0.000 0.000 0.257 453 A C 0.084 177.769 177.584 0.169 0.000 1.095 453 A CA -0.051 52.146 52.037 0.266 0.000 0.791 453 A CB 0.116 19.420 19.000 0.507 0.000 1.029 453 A HN 0.769 nan 8.150 nan 0.000 0.489 454 T N -1.060 113.569 114.554 0.125 0.000 2.864 454 T HA 0.885 5.235 4.350 -0.000 0.000 0.299 454 T C -0.054 174.690 174.700 0.075 0.000 1.166 454 T CA -0.041 62.112 62.100 0.088 0.000 1.007 454 T CB 1.439 70.344 68.868 0.063 0.000 1.219 454 T HN 2.605 nan 8.240 nan 0.000 0.506 455 G N 0.409 109.246 108.800 0.061 0.000 2.371 455 G HA2 0.216 4.176 3.960 -0.000 0.000 0.663 455 G HA3 0.216 4.176 3.960 -0.000 0.000 0.663 455 G C -0.360 174.572 174.900 0.053 0.000 1.311 455 G CA 0.086 45.217 45.100 0.051 0.000 0.985 455 G HN 0.966 nan 8.290 nan 0.000 0.566 456 K N -0.850 119.577 120.400 0.045 0.000 2.511 456 K HA 0.488 4.808 4.320 -0.000 0.000 0.206 456 K C 1.399 178.023 176.600 0.039 0.000 1.333 456 K CA 1.582 57.892 56.287 0.039 0.000 0.957 456 K CB 0.354 32.870 32.500 0.028 0.000 1.172 456 K HN 2.538 nan 8.250 nan 0.000 0.547 457 G N 1.553 110.379 108.800 0.045 0.000 2.562 457 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.250 457 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.250 457 G C -1.047 173.877 174.900 0.040 0.000 1.269 457 G CA 0.047 45.178 45.100 0.051 0.000 0.919 457 G HN 0.242 nan 8.290 nan 0.000 0.574 458 K N 0.634 121.058 120.400 0.039 0.000 2.536 458 K HA 0.525 4.845 4.320 -0.000 0.000 0.269 458 K C -2.749 173.855 176.600 0.008 0.000 0.965 458 K CA -1.519 54.787 56.287 0.031 0.000 0.860 458 K CB 3.211 35.743 32.500 0.053 0.000 1.423 458 K HN 0.485 nan 8.250 nan 0.000 0.438 459 P HA 0.086 nan 4.420 nan 0.000 0.275 459 P C -0.686 176.612 177.300 -0.004 0.000 1.228 459 P CA -0.368 62.721 63.100 -0.017 0.000 0.786 459 P CB 0.965 32.660 31.700 -0.008 0.000 0.927 460 V N -0.274 119.618 119.914 -0.035 0.000 3.040 460 V HA 0.589 4.708 4.120 -0.000 0.000 0.312 460 V C 0.011 176.111 176.094 0.009 0.000 1.115 460 V CA -1.079 61.227 62.300 0.009 0.000 0.998 460 V CB 1.568 33.373 31.823 -0.030 0.000 1.042 460 V HN 0.631 nan 8.190 nan 0.000 0.433 461 N N 1.348 120.082 118.700 0.055 0.000 2.460 461 N HA 0.259 4.998 4.740 -0.000 0.000 0.296 461 N C 0.236 175.774 175.510 0.047 0.000 1.319 461 N CA -0.172 52.902 53.050 0.040 0.000 0.945 461 N CB -0.372 38.141 38.487 0.043 0.000 1.096 461 N HN 0.737 nan 8.380 nan 0.000 0.538 462 N N -1.308 117.413 118.700 0.034 0.000 2.370 462 N HA 0.089 4.829 4.740 -0.000 0.000 0.198 462 N C -0.510 175.016 175.510 0.027 0.000 1.156 462 N CA 0.056 53.121 53.050 0.025 0.000 0.839 462 N CB 0.252 38.743 38.487 0.007 0.000 0.989 462 N HN 0.225 nan 8.380 nan 0.000 0.468 463 K N -0.359 120.076 120.400 0.058 0.000 3.123 463 K HA 0.025 4.345 4.320 -0.000 0.000 0.209 463 K C 0.115 176.777 176.600 0.104 0.000 1.132 463 K CA -0.510 55.800 56.287 0.039 0.000 0.992 463 K CB -0.211 32.301 32.500 0.021 0.000 0.773 463 K HN 0.191 nan 8.250 nan 0.000 0.458 464 W N 1.655 122.919 121.300 -0.059 0.000 2.277 464 W HA -0.254 4.406 4.660 -0.000 0.000 0.327 464 W C 0.744 177.251 176.519 -0.020 0.000 1.284 464 W CA 1.832 59.163 57.345 -0.024 0.000 1.277 464 W CB -0.296 29.165 29.460 0.002 0.000 1.141 464 W HN 0.192 nan 8.180 nan 0.000 0.482 465 L N 1.145 122.198 121.223 -0.285 0.000 2.629 465 L HA 0.040 4.380 4.340 -0.000 0.000 0.230 465 L C 1.504 178.272 176.870 -0.171 0.000 1.151 465 L CA 0.053 54.611 54.840 -0.470 0.000 0.924 465 L CB -0.923 40.695 42.059 -0.734 0.000 1.137 465 L HN -0.023 nan 8.230 nan 0.000 0.457 466 N N 0.885 119.539 118.700 -0.076 0.000 2.272 466 N HA -0.156 4.584 4.740 -0.000 0.000 0.185 466 N C 1.259 176.768 175.510 -0.001 0.000 1.014 466 N CA 1.066 54.104 53.050 -0.019 0.000 0.870 466 N CB -0.038 38.448 38.487 -0.002 0.000 0.975 466 N HN 0.319 nan 8.380 nan 0.000 0.433 467 N N 0.142 118.835 118.700 -0.011 0.000 2.270 467 N HA 0.130 4.870 4.740 -0.000 0.000 0.198 467 N C -0.285 175.228 175.510 0.006 0.000 1.117 467 N CA -0.023 53.030 53.050 0.005 0.000 0.845 467 N CB 0.240 38.737 38.487 0.017 0.000 0.980 467 N HN 0.113 nan 8.380 nan 0.000 0.486 468 A N 0.464 123.284 122.820 -0.001 0.000 2.584 468 A HA 0.371 4.690 4.320 -0.000 0.000 0.239 468 A C 1.523 179.155 177.584 0.079 0.000 1.043 468 A CA 0.994 53.063 52.037 0.053 0.000 0.756 468 A CB -0.375 18.745 19.000 0.200 0.000 0.963 468 A HN 0.469 nan 8.150 nan 0.000 0.511 469 G N 2.352 111.189 108.800 0.063 0.000 4.655 469 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.220 469 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.220 469 G C 0.422 175.319 174.900 -0.005 0.000 1.403 469 G CA 0.469 45.581 45.100 0.021 0.000 0.931 469 G HN 0.996 nan 8.290 nan 0.000 0.654 470 K N 2.645 123.047 120.400 0.004 0.000 2.543 470 K HA 0.191 4.511 4.320 -0.000 0.000 0.279 470 K C 1.062 177.660 176.600 -0.003 0.000 1.001 470 K CA 1.095 57.381 56.287 -0.003 0.000 1.088 470 K CB 0.018 32.522 32.500 0.005 0.000 0.863 470 K HN 0.693 nan 8.250 nan 0.000 0.488 471 D N 0.302 120.695 120.400 -0.011 0.000 4.100 471 D HA -0.307 4.332 4.640 -0.000 0.000 0.138 471 D C 1.047 177.342 176.300 -0.008 0.000 0.819 471 D CA 1.740 55.737 54.000 -0.006 0.000 1.117 471 D CB -0.686 40.119 40.800 0.009 0.000 0.537 471 D HN 0.493 nan 8.370 nan 0.000 0.539 472 L N 1.572 122.805 121.223 0.016 0.000 2.728 472 L HA 0.433 4.773 4.340 -0.000 0.000 0.238 472 L C 1.505 178.405 176.870 0.051 0.000 1.143 472 L CA 0.539 55.403 54.840 0.040 0.000 0.937 472 L CB 0.232 42.326 42.059 0.059 0.000 1.225 472 L HN 0.724 nan 8.230 nan 0.000 0.507 473 G N 0.161 108.980 108.800 0.032 0.000 2.527 473 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.227 473 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.227 473 G C -0.372 174.546 174.900 0.030 0.000 1.291 473 G CA -0.333 44.786 45.100 0.032 0.000 0.904 473 G HN 0.152 nan 8.290 nan 0.000 0.577 474 S N 3.223 118.923 115.700 0.001 0.000 2.565 474 S HA 0.773 5.243 4.470 -0.000 0.000 0.290 474 S C -2.016 172.676 174.600 0.154 0.000 1.150 474 S CA -0.432 57.782 58.200 0.023 0.000 1.058 474 S CB 2.372 65.420 63.200 -0.254 0.000 1.032 474 S HN 0.782 nan 8.310 nan 0.000 0.510 475 P HA 0.282 nan 4.420 nan 0.000 0.279 475 P C -0.850 176.691 177.300 0.400 0.000 1.276 475 P CA -0.553 62.700 63.100 0.255 0.000 0.801 475 P CB 0.547 32.356 31.700 0.182 0.000 1.127 476 V N 2.417 122.477 119.914 0.243 0.000 2.470 476 V HA 0.118 4.238 4.120 -0.000 0.000 0.276 476 V C -1.916 174.255 176.094 0.128 0.000 1.040 476 V CA -1.286 61.167 62.300 0.255 0.000 1.008 476 V CB -0.031 31.886 31.823 0.157 0.000 0.990 476 V HN 0.548 nan 8.190 nan 0.000 0.477 477 P HA 0.041 nan 4.420 nan 0.000 0.266 477 P C 0.138 177.384 177.300 -0.091 0.000 1.195 477 P CA -0.061 62.911 63.100 -0.212 0.000 0.768 477 P CB 0.506 31.886 31.700 -0.534 0.000 0.838 478 D N 2.852 123.209 120.400 -0.072 0.000 2.144 478 D HA -0.176 4.464 4.640 -0.000 0.000 0.200 478 D C 1.390 177.663 176.300 -0.045 0.000 0.978 478 D CA 1.449 55.429 54.000 -0.034 0.000 0.833 478 D CB -0.560 40.226 40.800 -0.024 0.000 0.961 478 D HN 0.303 nan 8.370 nan 0.000 0.470 479 R N -0.462 119.987 120.500 -0.084 0.000 2.148 479 R HA -0.002 4.338 4.340 -0.000 0.000 0.227 479 R C 1.748 177.998 176.300 -0.083 0.000 1.103 479 R CA 0.639 56.690 56.100 -0.082 0.000 0.983 479 R CB -0.255 29.982 30.300 -0.106 0.000 0.874 479 R HN 0.245 nan 8.270 nan 0.000 0.451 480 I N 0.468 120.972 120.570 -0.109 0.000 2.406 480 I HA -0.110 4.060 4.170 -0.000 0.000 0.249 480 I C 2.416 178.539 176.117 0.009 0.000 1.122 480 I CA 1.006 62.248 61.300 -0.097 0.000 1.431 480 I CB -0.578 37.323 38.000 -0.166 0.000 1.087 480 I HN 0.062 nan 8.210 nan 0.000 0.424 481 A N 0.666 123.512 122.820 0.043 0.000 1.902 481 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 481 A C 2.061 179.689 177.584 0.072 0.000 1.181 481 A CA 1.805 53.896 52.037 0.091 0.000 0.623 481 A CB -0.782 18.265 19.000 0.078 0.000 0.818 481 A HN 0.447 nan 8.150 nan 0.000 0.443 482 N N -0.026 118.694 118.700 0.033 0.000 2.364 482 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 482 N C 1.240 176.768 175.510 0.029 0.000 1.022 482 N CA 1.028 54.093 53.050 0.025 0.000 0.883 482 N CB -0.108 38.381 38.487 0.003 0.000 0.965 482 N HN 0.406 nan 8.380 nan 0.000 0.438 483 K N 0.325 120.742 120.400 0.028 0.000 2.323 483 K HA 0.209 4.529 4.320 -0.000 0.000 0.197 483 K C 1.767 178.413 176.600 0.077 0.000 1.043 483 K CA 0.218 56.522 56.287 0.027 0.000 0.997 483 K CB 0.383 32.879 32.500 -0.008 0.000 0.807 483 K HN 0.247 nan 8.250 nan 0.000 0.497 484 L N -0.049 121.254 121.223 0.133 0.000 2.515 484 L HA 0.217 4.557 4.340 -0.000 0.000 0.223 484 L C 1.190 178.222 176.870 0.271 0.000 1.079 484 L CA -0.323 54.674 54.840 0.261 0.000 0.857 484 L CB 0.056 42.318 42.059 0.339 0.000 1.050 484 L HN 0.002 nan 8.230 nan 0.000 0.476 485 R N 1.550 122.157 120.500 0.178 0.000 2.619 485 R HA -0.140 4.200 4.340 -0.000 0.000 0.268 485 R C 0.223 176.587 176.300 0.107 0.000 0.990 485 R CA 0.869 57.055 56.100 0.142 0.000 1.092 485 R CB 0.188 30.542 30.300 0.090 0.000 0.935 485 R HN 0.219 nan 8.270 nan 0.000 0.415 486 D N 0.387 120.844 120.400 0.094 0.000 2.614 486 D HA -0.204 4.436 4.640 -0.000 0.000 0.182 486 D C -0.631 175.677 176.300 0.014 0.000 1.067 486 D CA 1.620 55.647 54.000 0.045 0.000 1.053 486 D CB -0.446 40.367 40.800 0.022 0.000 1.117 486 D HN 0.605 nan 8.370 nan 0.000 0.438 487 K N 1.530 121.950 120.400 0.034 0.000 2.295 487 K HA 0.200 4.519 4.320 -0.000 0.000 0.270 487 K C 0.890 177.349 176.600 -0.235 0.000 1.011 487 K CA 0.022 56.240 56.287 -0.115 0.000 0.953 487 K CB 0.718 33.131 32.500 -0.146 0.000 0.956 487 K HN 0.284 nan 8.250 nan 0.000 0.477 488 E N 2.114 122.078 120.200 -0.394 0.000 2.242 488 E HA 0.362 4.712 4.350 -0.000 0.000 0.275 488 E C -1.008 175.176 176.600 -0.693 0.000 1.002 488 E CA -0.608 55.567 56.400 -0.376 0.000 0.841 488 E CB 0.785 30.351 29.700 -0.223 0.000 1.109 488 E HN 0.220 nan 8.360 nan 0.000 0.394 489 F N 0.711 120.579 119.950 -0.137 0.000 2.588 489 F HA 0.288 4.815 4.527 -0.000 0.000 0.310 489 F C 0.618 176.426 175.800 0.014 0.000 1.082 489 F CA -1.064 56.934 58.000 -0.004 0.000 0.929 489 F CB 2.113 41.212 39.000 0.165 0.000 1.254 489 F HN 0.369 nan 8.300 nan 0.000 0.455 490 K N 0.446 121.004 120.400 0.263 0.000 2.288 490 K HA 0.129 4.449 4.320 -0.000 0.000 0.201 490 K C -0.021 176.745 176.600 0.277 0.000 1.048 490 K CA 0.652 57.058 56.287 0.198 0.000 0.956 490 K CB -0.003 32.588 32.500 0.151 0.000 0.746 490 K HN 0.630 nan 8.250 nan 0.000 0.461 491 S N -2.492 113.456 115.700 0.413 0.000 2.643 491 S HA 0.203 4.672 4.470 -0.000 0.000 0.266 491 S C 0.071 174.961 174.600 0.484 0.000 1.130 491 S CA -0.930 57.530 58.200 0.433 0.000 0.817 491 S CB -0.290 63.072 63.200 0.270 0.000 1.107 491 S HN -0.049 nan 8.310 nan 0.000 0.471 492 F N 1.608 121.642 119.950 0.141 0.000 2.234 492 F HA 0.050 4.577 4.527 -0.000 0.000 0.299 492 F C 1.779 177.673 175.800 0.157 0.000 1.087 492 F CA 1.839 59.843 58.000 0.007 0.000 1.340 492 F CB -0.321 38.609 39.000 -0.115 0.000 1.031 492 F HN 0.675 nan 8.300 nan 0.000 0.500 493 D N -0.045 120.462 120.400 0.177 0.000 2.117 493 D HA -0.207 4.433 4.640 -0.000 0.000 0.198 493 D C 1.714 178.055 176.300 0.070 0.000 0.982 493 D CA 1.675 55.736 54.000 0.101 0.000 0.828 493 D CB -0.419 40.471 40.800 0.150 0.000 0.967 493 D HN 0.385 nan 8.370 nan 0.000 0.464 494 D N -0.172 120.324 120.400 0.160 0.000 2.178 494 D HA -0.169 4.471 4.640 -0.000 0.000 0.202 494 D C 1.868 178.267 176.300 0.164 0.000 0.974 494 D CA 0.463 54.592 54.000 0.215 0.000 0.841 494 D CB -0.213 40.785 40.800 0.330 0.000 0.953 494 D HN 0.082 nan 8.370 nan 0.000 0.478 495 F N 1.120 120.959 119.950 -0.185 0.000 2.113 495 F HA -0.013 4.514 4.527 -0.000 0.000 0.297 495 F C 2.404 177.901 175.800 -0.504 0.000 1.103 495 F CA 1.551 59.119 58.000 -0.721 0.000 1.248 495 F CB -0.381 38.120 39.000 -0.832 0.000 0.999 495 F HN -0.166 nan 8.300 nan 0.000 0.475 496 R N 0.785 120.976 120.500 -0.515 0.000 2.091 496 R HA -0.221 4.119 4.340 -0.000 0.000 0.238 496 R C 2.420 178.666 176.300 -0.090 0.000 1.136 496 R CA 2.035 57.906 56.100 -0.383 0.000 0.959 496 R CB -0.443 29.741 30.300 -0.194 0.000 0.856 496 R HN 0.361 nan 8.270 nan 0.000 0.437 497 K N 0.109 120.498 120.400 -0.019 0.000 2.097 497 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 497 K C 1.970 178.588 176.600 0.030 0.000 1.050 497 K CA 1.193 57.528 56.287 0.079 0.000 0.938 497 K CB 0.054 32.604 32.500 0.083 0.000 0.718 497 K HN -0.042 nan 8.250 nan 0.000 0.442 498 K N 0.317 120.692 120.400 -0.042 0.000 2.103 498 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 498 K C 1.933 178.434 176.600 -0.166 0.000 1.052 498 K CA 0.923 57.197 56.287 -0.020 0.000 0.945 498 K CB -0.341 32.276 32.500 0.196 0.000 0.722 498 K HN 0.155 nan 8.250 nan 0.000 0.443 499 F N 0.008 119.609 119.950 -0.581 0.000 2.046 499 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 499 F C 1.902 177.430 175.800 -0.454 0.000 1.123 499 F CA 1.870 59.448 58.000 -0.703 0.000 1.199 499 F CB -0.766 37.584 39.000 -1.084 0.000 0.972 499 F HN 0.045 nan 8.300 nan 0.000 0.474 500 W N 0.886 122.050 121.300 -0.226 0.000 2.374 500 W HA -0.120 4.539 4.660 -0.000 0.000 0.288 500 W C 2.426 178.786 176.519 -0.264 0.000 1.218 500 W CA 1.195 58.368 57.345 -0.287 0.000 1.245 500 W CB -0.493 28.907 29.460 -0.101 0.000 1.126 500 W HN 0.110 nan 8.180 nan 0.000 0.545 501 E N 0.151 120.352 120.200 0.001 0.000 2.110 501 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 501 E C 2.005 178.549 176.600 -0.093 0.000 0.988 501 E CA 1.074 57.459 56.400 -0.026 0.000 0.804 501 E CB -0.132 29.564 29.700 -0.007 0.000 0.745 501 E HN 0.187 nan 8.360 nan 0.000 0.458 502 E N 0.289 120.384 120.200 -0.174 0.000 2.150 502 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 502 E C 2.225 178.685 176.600 -0.233 0.000 0.985 502 E CA 0.519 56.803 56.400 -0.193 0.000 0.814 502 E CB -0.042 29.523 29.700 -0.224 0.000 0.752 502 E HN 0.128 nan 8.360 nan 0.000 0.466 503 V N 1.721 121.441 119.914 -0.323 0.000 2.343 503 V HA -0.240 3.879 4.120 -0.000 0.000 0.247 503 V C 2.561 178.591 176.094 -0.107 0.000 1.051 503 V CA 1.957 64.102 62.300 -0.258 0.000 1.036 503 V CB -0.763 30.930 31.823 -0.216 0.000 0.654 503 V HN 0.328 nan 8.190 nan 0.000 0.451 504 S N -0.126 115.526 115.700 -0.081 0.000 2.447 504 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 504 S C 1.813 176.393 174.600 -0.033 0.000 1.006 504 S CA 1.193 59.367 58.200 -0.044 0.000 0.957 504 S CB -0.348 62.829 63.200 -0.038 0.000 0.773 504 S HN 0.651 nan 8.310 nan 0.000 0.507 505 K N 0.744 121.112 120.400 -0.054 0.000 2.379 505 K HA 0.151 4.471 4.320 -0.000 0.000 0.194 505 K C 0.062 176.634 176.600 -0.047 0.000 1.031 505 K CA 0.200 56.461 56.287 -0.044 0.000 1.037 505 K CB 0.048 32.520 32.500 -0.047 0.000 0.824 505 K HN 0.334 nan 8.250 nan 0.000 0.516 506 D N 1.504 121.865 120.400 -0.065 0.000 2.339 506 D HA 0.069 4.709 4.640 -0.000 0.000 0.241 506 D C -2.010 174.270 176.300 -0.034 0.000 1.183 506 D CA -2.270 51.689 54.000 -0.069 0.000 0.859 506 D CB 1.592 42.319 40.800 -0.121 0.000 1.067 506 D HN -0.147 nan 8.370 nan 0.000 0.484 507 P HA -0.152 nan 4.420 nan 0.000 0.216 507 P C 0.888 178.189 177.300 0.002 0.000 1.154 507 P CA 1.017 64.114 63.100 -0.005 0.000 0.865 507 P CB 0.404 32.098 31.700 -0.011 0.000 0.789 508 E N -1.293 118.896 120.200 -0.018 0.000 2.358 508 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 508 E C 1.913 178.512 176.600 -0.002 0.000 1.010 508 E CA 0.658 57.048 56.400 -0.017 0.000 0.856 508 E CB -0.298 29.379 29.700 -0.039 0.000 0.795 508 E HN 0.358 nan 8.360 nan 0.000 0.504 509 L N 0.266 121.493 121.223 0.006 0.000 2.269 509 L HA -0.023 4.316 4.340 -0.000 0.000 0.200 509 L C 2.437 179.467 176.870 0.268 0.000 1.069 509 L CA 0.846 55.738 54.840 0.086 0.000 0.804 509 L CB -0.358 41.681 42.059 -0.034 0.000 0.987 509 L HN 0.056 nan 8.230 nan 0.000 0.468 510 S N 0.017 115.834 115.700 0.196 0.000 2.400 510 S HA -0.206 4.264 4.470 -0.000 0.000 0.232 510 S C 1.794 176.541 174.600 0.244 0.000 1.025 510 S CA 0.999 59.352 58.200 0.254 0.000 0.993 510 S CB -0.386 62.880 63.200 0.111 0.000 0.808 510 S HN 0.321 nan 8.310 nan 0.000 0.478 511 K N 0.626 121.108 120.400 0.136 0.000 2.442 511 K HA 0.045 4.365 4.320 -0.000 0.000 0.198 511 K C 1.615 178.246 176.600 0.052 0.000 1.042 511 K CA 0.813 57.149 56.287 0.082 0.000 0.958 511 K CB -0.065 32.460 32.500 0.042 0.000 0.766 511 K HN 0.421 nan 8.250 nan 0.000 0.474 512 Q N -0.485 119.339 119.800 0.040 0.000 2.403 512 Q HA 0.119 4.459 4.340 -0.000 0.000 0.203 512 Q C -0.311 175.417 176.000 -0.453 0.000 0.932 512 Q CA 0.521 56.213 55.803 -0.184 0.000 0.945 512 Q CB 0.257 28.852 28.738 -0.239 0.000 1.045 512 Q HN 0.131 nan 8.270 nan 0.000 0.511 513 F N 0.028 120.017 119.950 0.064 0.000 2.593 513 F HA 0.308 4.835 4.527 -0.000 0.000 0.320 513 F C 0.856 176.679 175.800 0.038 0.000 1.060 513 F CA -1.187 56.847 58.000 0.056 0.000 0.940 513 F CB 1.179 40.216 39.000 0.062 0.000 1.268 513 F HN -0.236 nan 8.300 nan 0.000 0.475 514 S N 0.906 116.743 115.700 0.229 0.000 2.617 514 S HA 0.339 4.808 4.470 -0.000 0.000 0.259 514 S C 1.113 175.784 174.600 0.119 0.000 1.301 514 S CA -0.584 57.694 58.200 0.129 0.000 0.984 514 S CB 0.899 64.158 63.200 0.097 0.000 0.954 514 S HN 0.721 nan 8.310 nan 0.000 0.572 515 R N 0.683 121.227 120.500 0.073 0.000 2.081 515 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 515 R C 2.024 178.347 176.300 0.039 0.000 1.131 515 R CA 1.819 57.950 56.100 0.052 0.000 0.960 515 R CB -0.716 29.605 30.300 0.034 0.000 0.856 515 R HN 0.686 nan 8.270 nan 0.000 0.436 516 N N 0.360 119.082 118.700 0.036 0.000 2.166 516 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 516 N C 1.367 176.882 175.510 0.010 0.000 1.019 516 N CA 1.002 54.063 53.050 0.018 0.000 0.856 516 N CB -0.121 38.376 38.487 0.016 0.000 0.993 516 N HN 0.139 nan 8.380 nan 0.000 0.426 517 N N 0.296 119.020 118.700 0.040 0.000 2.270 517 N HA -0.003 4.737 4.740 -0.000 0.000 0.181 517 N C 1.040 176.509 175.510 -0.069 0.000 1.016 517 N CA 0.664 53.717 53.050 0.005 0.000 0.870 517 N CB -0.281 38.284 38.487 0.129 0.000 0.979 517 N HN 0.311 nan 8.380 nan 0.000 0.431 518 N N 0.568 119.265 118.700 -0.005 0.000 2.120 518 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 518 N C 0.923 176.407 175.510 -0.043 0.000 1.024 518 N CA 0.978 54.010 53.050 -0.030 0.000 0.852 518 N CB 0.030 38.536 38.487 0.033 0.000 1.003 518 N HN 0.147 nan 8.380 nan 0.000 0.424 519 D N 0.294 120.679 120.400 -0.025 0.000 2.144 519 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 519 D C 1.881 178.155 176.300 -0.043 0.000 0.984 519 D CA 0.893 54.878 54.000 -0.025 0.000 0.834 519 D CB -0.013 40.778 40.800 -0.014 0.000 0.955 519 D HN 0.265 nan 8.370 nan 0.000 0.465 520 R N -0.206 120.253 120.500 -0.070 0.000 2.066 520 R HA 0.013 4.353 4.340 -0.000 0.000 0.232 520 R C 2.509 178.744 176.300 -0.108 0.000 1.131 520 R CA 0.998 57.041 56.100 -0.096 0.000 0.955 520 R CB -0.226 29.991 30.300 -0.138 0.000 0.851 520 R HN 0.224 nan 8.270 nan 0.000 0.432 521 M N 0.370 119.885 119.600 -0.141 0.000 2.213 521 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 521 M C 2.153 178.446 176.300 -0.013 0.000 1.062 521 M CA 1.310 56.560 55.300 -0.084 0.000 1.105 521 M CB -0.152 32.376 32.600 -0.120 0.000 1.385 521 M HN -0.127 nan 8.290 nan 0.000 0.417 522 K N 0.967 121.350 120.400 -0.029 0.000 2.211 522 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 522 K C 1.263 177.862 176.600 -0.000 0.000 1.047 522 K CA 1.164 57.443 56.287 -0.013 0.000 0.935 522 K CB -0.301 32.190 32.500 -0.015 0.000 0.728 522 K HN 0.397 nan 8.250 nan 0.000 0.452 523 V N -3.675 116.238 119.914 -0.002 0.000 3.342 523 V HA 0.453 4.573 4.120 -0.000 0.000 0.322 523 V C 0.908 177.018 176.094 0.027 0.000 1.370 523 V CA 0.235 62.541 62.300 0.009 0.000 1.170 523 V CB -0.260 31.564 31.823 0.001 0.000 1.101 523 V HN 0.286 nan 8.190 nan 0.000 0.442 524 G N 0.389 109.218 108.800 0.049 0.000 2.157 524 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 524 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 524 G C 0.155 175.123 174.900 0.114 0.000 0.979 524 G CA 0.399 45.560 45.100 0.103 0.000 0.650 524 G HN 0.619 nan 8.290 nan 0.000 0.529 525 K N 0.510 120.913 120.400 0.005 0.000 2.110 525 K HA 0.709 5.028 4.320 -0.000 0.000 0.263 525 K C 0.666 177.035 176.600 -0.385 0.000 0.975 525 K CA -0.042 56.189 56.287 -0.094 0.000 0.895 525 K CB 1.639 34.086 32.500 -0.089 0.000 1.060 525 K HN 0.443 nan 8.250 nan 0.000 0.448 526 A N 3.575 126.053 122.820 -0.571 0.000 2.407 526 A HA 0.295 4.615 4.320 -0.000 0.000 0.248 526 A C -2.118 175.041 177.584 -0.708 0.000 1.082 526 A CA -1.172 50.145 52.037 -1.201 0.000 0.785 526 A CB -0.315 18.294 19.000 -0.651 0.000 1.020 526 A HN 0.426 nan 8.150 nan 0.000 0.489 527 P HA 0.098 nan 4.420 nan 0.000 0.272 527 P C -0.781 176.476 177.300 -0.073 0.000 1.223 527 P CA -0.197 62.722 63.100 -0.301 0.000 0.784 527 P CB 0.510 32.044 31.700 -0.277 0.000 0.923 528 Q N 0.655 120.427 119.800 -0.047 0.000 2.340 528 Q HA 0.211 4.550 4.340 -0.000 0.000 0.249 528 Q C 0.792 176.732 176.000 -0.100 0.000 0.957 528 Q CA 0.273 56.022 55.803 -0.091 0.000 0.882 528 Q CB 0.504 29.205 28.738 -0.061 0.000 1.235 528 Q HN 0.532 nan 8.270 nan 0.000 0.439 529 T N -0.965 113.387 114.554 -0.337 0.000 2.862 529 T HA 0.501 4.851 4.350 -0.000 0.000 0.276 529 T C 0.385 174.978 174.700 -0.177 0.000 0.974 529 T CA -0.861 60.958 62.100 -0.468 0.000 0.966 529 T CB 1.038 69.440 68.868 -0.776 0.000 1.072 529 T HN 0.413 nan 8.240 nan 0.000 0.538 530 R N 0.307 120.740 120.500 -0.110 0.000 2.694 530 R HA 0.214 4.554 4.340 -0.000 0.000 0.268 530 R C 1.718 177.971 176.300 -0.077 0.000 1.061 530 R CA -0.015 56.053 56.100 -0.053 0.000 1.133 530 R CB 0.005 30.292 30.300 -0.021 0.000 1.020 530 R HN 0.775 nan 8.270 nan 0.000 0.475 531 T N 1.927 116.450 114.554 -0.052 0.000 2.624 531 T HA -0.276 4.073 4.350 -0.000 0.000 0.268 531 T C 1.651 176.318 174.700 -0.054 0.000 1.041 531 T CA 2.079 64.148 62.100 -0.052 0.000 1.159 531 T CB -0.201 68.646 68.868 -0.034 0.000 0.863 531 T HN 0.705 nan 8.240 nan 0.000 0.434 532 Q N 0.785 120.559 119.800 -0.044 0.000 2.443 532 Q HA -0.126 4.214 4.340 -0.000 0.000 0.213 532 Q C 0.892 176.861 176.000 -0.052 0.000 0.982 532 Q CA 1.320 57.099 55.803 -0.040 0.000 0.894 532 Q CB -0.128 28.594 28.738 -0.027 0.000 0.947 532 Q HN 0.443 nan 8.270 nan 0.000 0.480 533 D N 0.533 120.887 120.400 -0.077 0.000 2.398 533 D HA 0.154 4.793 4.640 -0.000 0.000 0.210 533 D C -0.076 176.152 176.300 -0.121 0.000 1.094 533 D CA -0.023 53.917 54.000 -0.100 0.000 0.839 533 D CB 0.848 41.568 40.800 -0.133 0.000 0.963 533 D HN 0.027 nan 8.370 nan 0.000 0.506 534 V N 0.679 120.529 119.914 -0.106 0.000 3.003 534 V HA 0.214 4.334 4.120 -0.000 0.000 0.305 534 V C 0.644 176.696 176.094 -0.069 0.000 1.078 534 V CA 0.054 62.294 62.300 -0.099 0.000 1.083 534 V CB 1.692 33.465 31.823 -0.084 0.000 1.039 534 V HN -0.037 nan 8.190 nan 0.000 0.481 535 S N 1.820 117.484 115.700 -0.060 0.000 2.461 535 S HA 0.582 5.051 4.470 -0.000 0.000 0.216 535 S C 0.141 174.722 174.600 -0.031 0.000 1.201 535 S CA 0.491 58.667 58.200 -0.040 0.000 1.171 535 S CB 0.013 63.191 63.200 -0.035 0.000 1.169 535 S HN 1.800 nan 8.310 nan 0.000 0.456 536 G N 5.120 113.904 108.800 -0.028 0.000 2.531 536 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.274 536 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.274 536 G C 0.577 175.462 174.900 -0.024 0.000 1.159 536 G CA 0.313 45.401 45.100 -0.022 0.000 0.969 536 G HN 0.568 nan 8.290 nan 0.000 0.554 537 K N 1.190 121.580 120.400 -0.018 0.000 2.439 537 K HA 0.018 4.337 4.320 -0.000 0.000 0.197 537 K C 1.412 177.998 176.600 -0.023 0.000 1.041 537 K CA 0.622 56.898 56.287 -0.017 0.000 0.970 537 K CB -0.023 32.472 32.500 -0.009 0.000 0.773 537 K HN 0.470 nan 8.250 nan 0.000 0.479 538 R N 2.186 122.671 120.500 -0.026 0.000 2.308 538 R HA 0.122 4.462 4.340 -0.000 0.000 0.325 538 R C 0.791 177.051 176.300 -0.066 0.000 1.161 538 R CA -0.057 56.022 56.100 -0.034 0.000 1.022 538 R CB 0.360 30.648 30.300 -0.021 0.000 1.091 538 R HN 0.040 nan 8.270 nan 0.000 0.497 539 R N -0.047 120.403 120.500 -0.082 0.000 2.596 539 R HA 0.153 4.493 4.340 -0.000 0.000 0.369 539 R C -0.389 175.803 176.300 -0.179 0.000 1.042 539 R CA -0.240 55.788 56.100 -0.121 0.000 1.120 539 R CB 0.446 30.690 30.300 -0.093 0.000 1.353 539 R HN 0.426 nan 8.270 nan 0.000 0.564 540 S N -0.190 115.405 115.700 -0.176 0.000 2.634 540 S HA 0.632 5.102 4.470 -0.000 0.000 0.296 540 S C -0.341 174.128 174.600 -0.219 0.000 1.104 540 S CA -0.840 57.228 58.200 -0.220 0.000 0.920 540 S CB 0.976 64.092 63.200 -0.142 0.000 1.111 540 S HN 0.059 nan 8.310 nan 0.000 0.493 541 F N 1.690 121.592 119.950 -0.080 0.000 2.529 541 F HA 0.288 4.814 4.527 -0.000 0.000 0.365 541 F C 1.206 177.083 175.800 0.128 0.000 1.102 541 F CA 0.345 58.359 58.000 0.024 0.000 1.271 541 F CB 0.357 39.390 39.000 0.054 0.000 1.120 541 F HN 0.586 nan 8.300 nan 0.000 0.579 542 E N 3.158 123.561 120.200 0.339 0.000 2.244 542 E HA 0.494 4.844 4.350 -0.000 0.000 0.266 542 E C -1.124 175.674 176.600 0.331 0.000 0.914 542 E CA -0.968 55.617 56.400 0.307 0.000 0.794 542 E CB 2.119 31.939 29.700 0.201 0.000 1.210 542 E HN 0.410 nan 8.360 nan 0.000 0.414 543 L N 2.592 124.008 121.223 0.322 0.000 2.265 543 L HA 0.320 4.660 4.340 -0.000 0.000 0.288 543 L C -0.333 176.660 176.870 0.205 0.000 1.058 543 L CA -0.511 54.466 54.840 0.227 0.000 0.809 543 L CB 0.261 42.459 42.059 0.231 0.000 1.179 543 L HN 0.508 nan 8.230 nan 0.000 0.429 544 H N 1.836 120.912 119.070 0.010 0.000 2.469 544 H HA 0.390 4.946 4.556 -0.000 0.000 0.342 544 H C -1.014 174.235 175.328 -0.133 0.000 1.115 544 H CA -0.634 55.413 56.048 -0.003 0.000 1.204 544 H CB 0.939 30.729 29.762 0.047 0.000 1.492 544 H HN 0.454 nan 8.280 nan 0.000 0.499 545 H N 4.058 122.722 119.070 -0.676 0.000 2.604 545 H HA 0.114 4.669 4.556 -0.000 0.000 0.306 545 H C 0.855 175.743 175.328 -0.734 0.000 1.075 545 H CA -0.442 55.266 56.048 -0.567 0.000 1.357 545 H CB 1.179 30.675 29.762 -0.443 0.000 1.426 545 H HN 0.691 nan 8.280 nan 0.000 0.470 546 E N 2.881 122.903 120.200 -0.297 0.000 2.023 546 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 546 E C 0.484 177.042 176.600 -0.071 0.000 1.003 546 E CA 1.122 57.443 56.400 -0.131 0.000 0.809 546 E CB 0.033 29.711 29.700 -0.037 0.000 0.755 546 E HN 0.435 nan 8.360 nan 0.000 0.449 547 K N 2.636 123.001 120.400 -0.059 0.000 2.266 547 K HA 0.149 4.469 4.320 -0.000 0.000 0.274 547 K C -2.457 174.097 176.600 -0.076 0.000 1.090 547 K CA -2.249 54.013 56.287 -0.041 0.000 0.925 547 K CB 0.895 33.375 32.500 -0.034 0.000 1.225 547 K HN -0.165 nan 8.250 nan 0.000 0.458 548 P HA -0.157 nan 4.420 nan 0.000 0.264 548 P C 0.903 178.095 177.300 -0.180 0.000 1.173 548 P CA -0.005 63.022 63.100 -0.122 0.000 0.761 548 P CB 0.481 32.147 31.700 -0.057 0.000 0.794 549 I N 1.224 121.617 120.570 -0.296 0.000 2.315 549 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 549 I C 2.311 178.325 176.117 -0.173 0.000 1.125 549 I CA 1.490 62.614 61.300 -0.292 0.000 1.392 549 I CB -1.969 35.808 38.000 -0.371 0.000 1.065 549 I HN 0.328 nan 8.210 nan 0.000 0.424 550 S N 0.829 116.445 115.700 -0.140 0.000 2.378 550 S HA -0.192 4.278 4.470 -0.000 0.000 0.221 550 S C 1.004 175.560 174.600 -0.074 0.000 1.037 550 S CA 1.130 59.273 58.200 -0.094 0.000 1.069 550 S CB -0.574 62.580 63.200 -0.077 0.000 1.006 550 S HN 0.683 nan 8.310 nan 0.000 0.423 551 Q N 1.595 121.356 119.800 -0.064 0.000 2.279 551 Q HA 0.433 4.773 4.340 -0.000 0.000 0.256 551 Q C 0.316 176.284 176.000 -0.053 0.000 0.937 551 Q CA -0.007 55.767 55.803 -0.047 0.000 0.933 551 Q CB 0.791 29.510 28.738 -0.031 0.000 1.189 551 Q HN 0.324 nan 8.270 nan 0.000 0.417 552 N N 2.950 121.624 118.700 -0.044 0.000 3.826 552 N HA -0.360 4.379 4.740 -0.000 0.000 0.217 552 N C 0.382 175.858 175.510 -0.057 0.000 0.197 552 N CA 4.085 57.111 53.050 -0.041 0.000 2.951 552 N CB -1.394 37.073 38.487 -0.033 0.000 1.282 552 N HN 1.321 nan 8.380 nan 0.000 0.338 553 G N -2.262 106.491 108.800 -0.078 0.000 2.204 553 G HA2 0.493 4.453 3.960 -0.000 0.000 0.153 553 G HA3 0.493 4.453 3.960 -0.000 0.000 0.153 553 G C 0.799 175.634 174.900 -0.109 0.000 1.295 553 G CA 0.894 45.927 45.100 -0.112 0.000 1.257 553 G HN 1.856 nan 8.290 nan 0.000 0.495 554 G N -1.485 107.263 108.800 -0.088 0.000 2.683 554 G HA2 0.162 4.122 3.960 -0.000 0.000 0.234 554 G HA3 0.162 4.122 3.960 -0.000 0.000 0.234 554 G C 0.879 175.738 174.900 -0.069 0.000 1.135 554 G CA 0.700 45.769 45.100 -0.050 0.000 0.975 554 G HN 1.634 nan 8.290 nan 0.000 0.511 555 V N -0.458 119.367 119.914 -0.149 0.000 2.244 555 V HA -0.117 4.003 4.120 -0.000 0.000 0.244 555 V C 2.043 177.931 176.094 -0.345 0.000 1.042 555 V CA 2.260 64.369 62.300 -0.319 0.000 1.006 555 V CB -0.577 31.001 31.823 -0.409 0.000 0.641 555 V HN 0.569 nan 8.190 nan 0.000 0.446 556 Y N -0.516 119.714 120.300 -0.118 0.000 2.493 556 Y HA 0.298 4.848 4.550 -0.000 0.000 0.275 556 Y C 0.657 176.404 175.900 -0.255 0.000 1.183 556 Y CA -0.792 57.112 58.100 -0.325 0.000 1.258 556 Y CB -0.122 38.210 38.460 -0.213 0.000 1.108 556 Y HN 0.248 nan 8.280 nan 0.000 0.521 557 D N 0.575 120.949 120.400 -0.043 0.000 2.374 557 D HA 0.068 4.708 4.640 -0.000 0.000 0.240 557 D C 1.008 177.277 176.300 -0.052 0.000 1.229 557 D CA 0.169 54.158 54.000 -0.017 0.000 0.895 557 D CB 0.563 41.362 40.800 -0.001 0.000 1.046 557 D HN 0.239 nan 8.370 nan 0.000 0.498 558 M N 1.659 121.248 119.600 -0.018 0.000 2.435 558 M HA -0.109 4.371 4.480 -0.000 0.000 0.262 558 M C 0.643 176.946 176.300 0.006 0.000 1.065 558 M CA 0.899 56.205 55.300 0.011 0.000 1.076 558 M CB 0.125 32.787 32.600 0.103 0.000 1.403 558 M HN 0.355 nan 8.290 nan 0.000 0.454 559 D N -0.261 120.142 120.400 0.006 0.000 2.349 559 D HA -0.032 4.607 4.640 -0.000 0.000 0.215 559 D C 0.924 177.218 176.300 -0.010 0.000 1.016 559 D CA 0.774 54.779 54.000 0.009 0.000 0.870 559 D CB -0.174 40.636 40.800 0.015 0.000 0.917 559 D HN 0.343 nan 8.370 nan 0.000 0.524 560 N N 0.118 118.798 118.700 -0.035 0.000 2.204 560 N HA 0.141 4.881 4.740 -0.000 0.000 0.219 560 N C -0.653 174.780 175.510 -0.129 0.000 1.151 560 N CA 0.022 53.039 53.050 -0.054 0.000 0.867 560 N CB 0.526 38.995 38.487 -0.031 0.000 1.043 560 N HN -0.028 nan 8.380 nan 0.000 0.516 561 I N 0.457 120.946 120.570 -0.135 0.000 2.509 561 I HA 0.412 4.582 4.170 -0.000 0.000 0.293 561 I C -0.484 175.573 176.117 -0.100 0.000 1.020 561 I CA -0.802 60.372 61.300 -0.210 0.000 1.088 561 I CB 1.990 39.855 38.000 -0.225 0.000 1.267 561 I HN 0.056 nan 8.210 nan 0.000 0.430 562 S N 4.109 119.766 115.700 -0.072 0.000 2.607 562 S HA 0.710 5.180 4.470 -0.000 0.000 0.273 562 S C -1.102 173.525 174.600 0.045 0.000 1.148 562 S CA -0.815 57.397 58.200 0.019 0.000 0.833 562 S CB 1.975 65.216 63.200 0.068 0.000 1.130 562 S HN 0.225 nan 8.310 nan 0.000 0.470 563 V N 1.983 121.933 119.914 0.060 0.000 2.370 563 V HA 0.729 4.849 4.120 -0.000 0.000 0.279 563 V C 0.099 176.264 176.094 0.119 0.000 1.029 563 V CA -0.389 61.969 62.300 0.096 0.000 0.870 563 V CB 0.596 32.403 31.823 -0.026 0.000 0.984 563 V HN 1.064 nan 8.190 nan 0.000 0.451 564 V N 1.573 121.612 119.914 0.209 0.000 3.102 564 V HA 0.846 4.966 4.120 -0.000 0.000 0.312 564 V C 0.115 176.348 176.094 0.232 0.000 1.135 564 V CA -0.572 61.833 62.300 0.175 0.000 1.022 564 V CB 1.961 33.822 31.823 0.064 0.000 1.056 564 V HN 0.842 nan 8.190 nan 0.000 0.436 565 T N -0.644 113.989 114.554 0.132 0.000 2.849 565 T HA 0.480 4.830 4.350 -0.000 0.000 0.284 565 T C -1.826 172.850 174.700 -0.041 0.000 1.004 565 T CA -1.222 60.867 62.100 -0.020 0.000 1.021 565 T CB 1.142 69.974 68.868 -0.060 0.000 1.013 565 T HN 0.577 nan 8.240 nan 0.000 0.527 566 P HA -0.066 nan 4.420 nan 0.000 0.216 566 P C 1.694 178.967 177.300 -0.044 0.000 1.153 566 P CA 0.954 64.022 63.100 -0.054 0.000 0.848 566 P CB 0.096 31.748 31.700 -0.079 0.000 0.787 567 K N -0.409 119.958 120.400 -0.056 0.000 2.009 567 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 567 K C 2.220 178.794 176.600 -0.044 0.000 1.049 567 K CA 1.509 57.769 56.287 -0.045 0.000 0.929 567 K CB -0.744 31.728 32.500 -0.046 0.000 0.714 567 K HN -0.033 nan 8.250 nan 0.000 0.440 568 R N 0.987 121.458 120.500 -0.049 0.000 2.148 568 R HA 0.057 4.397 4.340 -0.000 0.000 0.223 568 R C 1.979 178.212 176.300 -0.112 0.000 1.088 568 R CA 1.257 57.316 56.100 -0.069 0.000 0.985 568 R CB -0.598 29.667 30.300 -0.058 0.000 0.880 568 R HN 0.223 nan 8.270 nan 0.000 0.451 569 A N 0.242 123.010 122.820 -0.087 0.000 1.978 569 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 569 A C 2.044 179.596 177.584 -0.054 0.000 1.170 569 A CA 1.620 53.594 52.037 -0.105 0.000 0.636 569 A CB -0.492 18.502 19.000 -0.010 0.000 0.810 569 A HN 0.371 nan 8.150 nan 0.000 0.448 570 I N -1.371 119.185 120.570 -0.022 0.000 2.494 570 I HA -0.102 4.068 4.170 -0.000 0.000 0.250 570 I C 2.248 178.361 176.117 -0.007 0.000 1.112 570 I CA 0.976 62.289 61.300 0.022 0.000 1.438 570 I CB -0.382 37.626 38.000 0.012 0.000 1.111 570 I HN 0.296 nan 8.210 nan 0.000 0.431 571 D N 2.233 122.604 120.400 -0.048 0.000 2.103 571 D HA -0.222 4.418 4.640 -0.000 0.000 0.190 571 D C 2.229 178.474 176.300 -0.091 0.000 0.997 571 D CA 2.172 56.139 54.000 -0.055 0.000 0.833 571 D CB -0.068 40.697 40.800 -0.059 0.000 0.961 571 D HN 0.469 nan 8.370 nan 0.000 0.447 572 I N -1.488 118.968 120.570 -0.190 0.000 2.399 572 I HA -0.169 4.001 4.170 -0.000 0.000 0.254 572 I C 0.955 176.890 176.117 -0.304 0.000 1.146 572 I CA 1.160 62.285 61.300 -0.291 0.000 1.412 572 I CB -0.444 37.262 38.000 -0.490 0.000 1.076 572 I HN -0.008 nan 8.210 nan 0.000 0.432 573 H N 0.000 119.040 119.070 -0.051 0.000 2.539 573 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 573 H CA 0.000 56.035 56.048 -0.023 0.000 1.023 573 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 573 H HN 0.000 nan 8.280 nan 0.000 0.496