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 1mz8_1_D DATA FIRST_RESID 447 DATA SEQUENCE RNKPGKATGK GKPVNNKWLN NAGKDLGSPV PDRIANKLRD KEFKSFDDFR DATA SEQUENCE KKFWEEVSKD PELSKQFSRN NNDRMKVGKA PKTRTQDVSG KRTSFELHHE DATA SEQUENCE KPISQNGGVY DMDNISVVTP KRHIDIHRGK 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 0.000 176.336 176.300 0.060 0.000 0.893 447 R CA 0.000 56.037 56.100 -0.106 0.000 0.921 447 R CB 0.000 30.235 30.300 -0.109 0.000 0.687 448 N N 0.818 119.569 118.700 0.085 0.000 2.214 448 N HA 0.162 4.902 4.740 -0.000 0.000 0.214 448 N C -0.922 174.679 175.510 0.153 0.000 1.132 448 N CA 0.137 53.269 53.050 0.137 0.000 0.856 448 N CB 1.017 39.562 38.487 0.097 0.000 1.020 448 N HN 0.139 nan 8.380 nan 0.000 0.509 449 K N 0.640 121.140 120.400 0.166 0.000 2.166 449 K HA 0.521 4.841 4.320 -0.000 0.000 0.245 449 K C -2.412 174.345 176.600 0.262 0.000 0.967 449 K CA -1.794 54.593 56.287 0.167 0.000 0.863 449 K CB 0.298 32.868 32.500 0.117 0.000 1.107 449 K HN -0.185 nan 8.250 nan 0.000 0.436 450 P HA 0.203 nan 4.420 nan 0.000 0.271 450 P C -0.458 176.949 177.300 0.179 0.000 1.233 450 P CA -0.080 63.113 63.100 0.154 0.000 0.795 450 P CB 0.462 32.207 31.700 0.075 0.000 0.936 451 G N -0.813 107.960 108.800 -0.046 0.000 2.338 451 G HA2 0.455 4.415 3.960 -0.000 0.000 0.295 451 G HA3 0.455 4.415 3.960 -0.000 0.000 0.295 451 G C -1.968 172.738 174.900 -0.323 0.000 1.461 451 G CA -0.696 44.336 45.100 -0.113 0.000 0.817 451 G HN 0.267 nan 8.290 nan 0.000 0.556 452 K N 0.022 120.351 120.400 -0.118 0.000 2.221 452 K HA 0.802 5.122 4.320 -0.000 0.000 0.258 452 K C 0.376 177.036 176.600 0.098 0.000 0.944 452 K CA -0.051 56.218 56.287 -0.030 0.000 0.823 452 K CB 1.926 34.427 32.500 0.001 0.000 1.113 452 K HN 0.972 nan 8.250 nan 0.000 0.431 453 A N 1.700 124.676 122.820 0.260 0.000 2.440 453 A HA 0.461 4.781 4.320 -0.000 0.000 0.251 453 A C 0.034 177.735 177.584 0.194 0.000 1.089 453 A CA 0.205 52.424 52.037 0.303 0.000 0.779 453 A CB 0.306 19.639 19.000 0.555 0.000 1.022 453 A HN 0.582 nan 8.150 nan 0.000 0.492 454 T N 0.359 114.999 114.554 0.142 0.000 2.883 454 T HA 0.760 5.110 4.350 -0.000 0.000 0.296 454 T C -0.145 174.602 174.700 0.079 0.000 1.117 454 T CA 0.765 62.924 62.100 0.099 0.000 1.006 454 T CB 1.347 70.261 68.868 0.077 0.000 1.191 454 T HN 2.633 nan 8.240 nan 0.000 0.508 455 G N 1.665 110.502 108.800 0.062 0.000 2.423 455 G HA2 0.054 4.014 3.960 -0.000 0.000 0.684 455 G HA3 0.054 4.014 3.960 -0.000 0.000 0.684 455 G C -0.174 174.756 174.900 0.051 0.000 1.309 455 G CA 0.302 45.431 45.100 0.049 0.000 0.950 455 G HN 0.893 nan 8.290 nan 0.000 0.587 456 K N -0.457 119.967 120.400 0.039 0.000 2.387 456 K HA 0.497 4.817 4.320 -0.000 0.000 0.197 456 K C 1.491 178.110 176.600 0.033 0.000 1.127 456 K CA 1.670 57.977 56.287 0.033 0.000 0.950 456 K CB 0.057 32.571 32.500 0.023 0.000 1.017 456 K HN 2.561 nan 8.250 nan 0.000 0.519 457 G N 1.265 110.088 108.800 0.038 0.000 2.645 457 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.239 457 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.239 457 G C -1.150 173.767 174.900 0.029 0.000 1.331 457 G CA -0.055 45.070 45.100 0.041 0.000 0.890 457 G HN 0.260 nan 8.290 nan 0.000 0.572 458 K N 0.423 120.837 120.400 0.024 0.000 2.536 458 K HA 0.538 4.858 4.320 -0.000 0.000 0.269 458 K C -2.799 173.797 176.600 -0.006 0.000 0.965 458 K CA -1.619 54.679 56.287 0.019 0.000 0.860 458 K CB 3.156 35.682 32.500 0.043 0.000 1.423 458 K HN 0.472 nan 8.250 nan 0.000 0.438 459 P HA 0.086 nan 4.420 nan 0.000 0.275 459 P C -0.607 176.687 177.300 -0.010 0.000 1.227 459 P CA -0.360 62.726 63.100 -0.023 0.000 0.781 459 P CB 0.958 32.652 31.700 -0.011 0.000 0.906 460 V N 0.445 120.336 119.914 -0.040 0.000 3.040 460 V HA 0.540 4.660 4.120 -0.000 0.000 0.312 460 V C 0.129 176.233 176.094 0.018 0.000 1.115 460 V CA -1.110 61.199 62.300 0.015 0.000 0.998 460 V CB 1.611 33.425 31.823 -0.016 0.000 1.042 460 V HN 0.739 nan 8.190 nan 0.000 0.433 461 N N 1.420 120.160 118.700 0.067 0.000 2.452 461 N HA 0.218 4.957 4.740 -0.000 0.000 0.296 461 N C 0.323 175.869 175.510 0.060 0.000 1.304 461 N CA -0.194 52.885 53.050 0.048 0.000 0.956 461 N CB 0.166 38.681 38.487 0.046 0.000 1.106 461 N HN 0.832 nan 8.380 nan 0.000 0.555 462 N N -0.712 118.013 118.700 0.041 0.000 2.362 462 N HA 0.002 4.742 4.740 -0.000 0.000 0.204 462 N C -0.623 174.902 175.510 0.026 0.000 1.166 462 N CA 0.198 53.266 53.050 0.030 0.000 0.831 462 N CB 0.081 38.575 38.487 0.010 0.000 1.008 462 N HN 0.389 nan 8.380 nan 0.000 0.472 463 K N -0.187 120.247 120.400 0.057 0.000 3.165 463 K HA 0.057 4.377 4.320 -0.000 0.000 0.206 463 K C 0.202 176.856 176.600 0.091 0.000 1.123 463 K CA -0.641 55.665 56.287 0.033 0.000 0.978 463 K CB -0.617 31.893 32.500 0.017 0.000 0.749 463 K HN 0.082 nan 8.250 nan 0.000 0.454 464 W N 1.488 122.752 121.300 -0.061 0.000 2.290 464 W HA -0.221 4.439 4.660 -0.000 0.000 0.323 464 W C 0.715 177.222 176.519 -0.020 0.000 1.260 464 W CA 1.736 59.066 57.345 -0.025 0.000 1.266 464 W CB -0.211 29.251 29.460 0.003 0.000 1.149 464 W HN 0.177 nan 8.180 nan 0.000 0.482 465 L N 0.761 121.762 121.223 -0.370 0.000 2.611 465 L HA 0.059 4.399 4.340 -0.000 0.000 0.229 465 L C 1.779 178.529 176.870 -0.199 0.000 1.137 465 L CA 0.112 54.631 54.840 -0.534 0.000 0.901 465 L CB -0.959 40.641 42.059 -0.765 0.000 1.098 465 L HN 0.116 nan 8.230 nan 0.000 0.456 466 N N 0.937 119.577 118.700 -0.099 0.000 2.258 466 N HA -0.161 4.579 4.740 -0.000 0.000 0.187 466 N C 0.815 176.319 175.510 -0.010 0.000 1.012 466 N CA 0.912 53.944 53.050 -0.030 0.000 0.870 466 N CB 0.074 38.553 38.487 -0.012 0.000 0.977 466 N HN 0.416 nan 8.380 nan 0.000 0.434 467 N N 0.299 118.985 118.700 -0.024 0.000 2.235 467 N HA 0.136 4.876 4.740 -0.000 0.000 0.209 467 N C 0.909 176.420 175.510 0.001 0.000 1.122 467 N CA -0.060 52.989 53.050 -0.002 0.000 0.845 467 N CB 0.410 38.903 38.487 0.009 0.000 1.004 467 N HN 0.149 nan 8.380 nan 0.000 0.499 468 A N 0.260 123.078 122.820 -0.003 0.000 2.076 468 A HA -0.012 4.308 4.320 -0.000 0.000 0.220 468 A C 1.947 179.580 177.584 0.082 0.000 1.160 468 A CA 1.591 53.656 52.037 0.046 0.000 0.653 468 A CB -0.501 18.593 19.000 0.156 0.000 0.801 468 A HN 0.284 nan 8.150 nan 0.000 0.455 469 G N -1.277 107.563 108.800 0.067 0.000 3.284 469 G HA2 0.317 4.277 3.960 -0.000 0.000 0.236 469 G HA3 0.317 4.277 3.960 -0.000 0.000 0.236 469 G C 0.332 175.245 174.900 0.023 0.000 1.158 469 G CA 0.116 45.242 45.100 0.044 0.000 0.774 469 G HN 0.438 nan 8.290 nan 0.000 0.545 470 K N 0.606 121.018 120.400 0.020 0.000 2.426 470 K HA 0.367 4.687 4.320 -0.000 0.000 0.251 470 K C -0.306 176.301 176.600 0.010 0.000 0.941 470 K CA -0.570 55.725 56.287 0.012 0.000 0.808 470 K CB 1.710 34.218 32.500 0.013 0.000 1.265 470 K HN -0.024 nan 8.250 nan 0.000 0.432 471 D N 1.025 121.428 120.400 0.005 0.000 3.608 471 D HA -0.307 4.333 4.640 -0.000 0.000 0.152 471 D C 0.765 177.068 176.300 0.004 0.000 0.971 471 D CA 1.712 55.716 54.000 0.006 0.000 1.072 471 D CB -0.463 40.346 40.800 0.015 0.000 0.507 471 D HN 0.577 nan 8.370 nan 0.000 0.520 472 L N 1.602 122.840 121.223 0.025 0.000 2.653 472 L HA 0.385 4.725 4.340 -0.000 0.000 0.231 472 L C 1.581 178.481 176.870 0.050 0.000 1.153 472 L CA 0.527 55.397 54.840 0.050 0.000 0.933 472 L CB -0.297 41.822 42.059 0.099 0.000 1.175 472 L HN 0.725 nan 8.230 nan 0.000 0.473 473 G N 0.180 108.998 108.800 0.029 0.000 2.512 473 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.240 473 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.240 473 G C -0.311 174.602 174.900 0.022 0.000 1.246 473 G CA -0.311 44.801 45.100 0.020 0.000 0.919 473 G HN 0.210 nan 8.290 nan 0.000 0.577 474 S N 3.373 119.067 115.700 -0.010 0.000 2.525 474 S HA 0.741 5.211 4.470 -0.000 0.000 0.290 474 S C -1.993 172.712 174.600 0.176 0.000 1.152 474 S CA -0.429 57.792 58.200 0.035 0.000 1.072 474 S CB 2.297 65.360 63.200 -0.228 0.000 1.027 474 S HN 0.789 nan 8.310 nan 0.000 0.500 475 P HA 0.213 nan 4.420 nan 0.000 0.276 475 P C -0.666 176.857 177.300 0.372 0.000 1.261 475 P CA -0.488 62.757 63.100 0.243 0.000 0.800 475 P CB 0.513 32.314 31.700 0.168 0.000 1.066 476 V N 3.083 123.129 119.914 0.219 0.000 2.485 476 V HA 0.058 4.178 4.120 -0.000 0.000 0.287 476 V C -1.850 174.307 176.094 0.106 0.000 1.022 476 V CA -0.914 61.524 62.300 0.231 0.000 1.067 476 V CB -0.230 31.687 31.823 0.157 0.000 0.967 476 V HN 0.569 nan 8.190 nan 0.000 0.479 477 P HA 0.084 nan 4.420 nan 0.000 0.268 477 P C 0.251 177.484 177.300 -0.111 0.000 1.205 477 P CA -0.219 62.742 63.100 -0.231 0.000 0.771 477 P CB 0.533 31.893 31.700 -0.565 0.000 0.858 478 D N 3.780 124.132 120.400 -0.080 0.000 2.123 478 D HA -0.222 4.417 4.640 -0.000 0.000 0.196 478 D C 1.363 177.632 176.300 -0.052 0.000 0.992 478 D CA 1.708 55.683 54.000 -0.042 0.000 0.833 478 D CB -0.606 40.176 40.800 -0.029 0.000 0.954 478 D HN 0.321 nan 8.370 nan 0.000 0.455 479 R N -0.154 120.293 120.500 -0.089 0.000 2.096 479 R HA -0.020 4.320 4.340 -0.000 0.000 0.235 479 R C 2.344 178.588 176.300 -0.093 0.000 1.127 479 R CA 0.922 56.970 56.100 -0.087 0.000 0.968 479 R CB -0.217 30.018 30.300 -0.110 0.000 0.861 479 R HN 0.280 nan 8.270 nan 0.000 0.440 480 I N 0.626 121.117 120.570 -0.131 0.000 2.252 480 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 480 I C 2.534 178.643 176.117 -0.013 0.000 1.102 480 I CA 1.143 62.367 61.300 -0.128 0.000 1.385 480 I CB -1.257 36.612 38.000 -0.218 0.000 1.064 480 I HN 0.129 nan 8.210 nan 0.000 0.414 481 A N 1.300 124.137 122.820 0.029 0.000 1.940 481 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 481 A C 2.032 179.653 177.584 0.063 0.000 1.176 481 A CA 1.752 53.840 52.037 0.084 0.000 0.631 481 A CB -0.713 18.331 19.000 0.074 0.000 0.814 481 A HN 0.419 nan 8.150 nan 0.000 0.446 482 N N 0.063 118.777 118.700 0.023 0.000 2.205 482 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 482 N C 1.466 176.989 175.510 0.021 0.000 1.015 482 N CA 1.208 54.269 53.050 0.017 0.000 0.862 482 N CB -0.167 38.318 38.487 -0.004 0.000 0.986 482 N HN 0.417 nan 8.380 nan 0.000 0.429 483 K N 0.535 120.942 120.400 0.013 0.000 2.167 483 K HA 0.130 4.450 4.320 -0.000 0.000 0.203 483 K C 1.985 178.621 176.600 0.060 0.000 1.052 483 K CA 0.369 56.663 56.287 0.012 0.000 0.956 483 K CB -0.034 32.451 32.500 -0.025 0.000 0.735 483 K HN 0.260 nan 8.250 nan 0.000 0.451 484 L N 0.206 121.498 121.223 0.116 0.000 2.354 484 L HA 0.123 4.463 4.340 -0.000 0.000 0.212 484 L C 1.311 178.337 176.870 0.260 0.000 1.091 484 L CA -0.174 54.813 54.840 0.246 0.000 0.828 484 L CB -0.101 42.151 42.059 0.323 0.000 0.973 484 L HN 0.055 nan 8.230 nan 0.000 0.461 485 R N 1.600 122.205 120.500 0.174 0.000 2.523 485 R HA -0.146 4.194 4.340 -0.000 0.000 0.281 485 R C -0.020 176.340 176.300 0.101 0.000 0.969 485 R CA 0.761 56.945 56.100 0.140 0.000 1.093 485 R CB 0.093 30.446 30.300 0.088 0.000 0.917 485 R HN 0.236 nan 8.270 nan 0.000 0.408 486 D N 0.977 121.434 120.400 0.095 0.000 3.028 486 D HA -0.170 4.469 4.640 -0.000 0.000 0.207 486 D C -0.784 175.510 176.300 -0.011 0.000 1.100 486 D CA 1.317 55.341 54.000 0.040 0.000 0.995 486 D CB -0.504 40.306 40.800 0.018 0.000 1.108 486 D HN 0.591 nan 8.370 nan 0.000 0.421 487 K N 1.057 121.454 120.400 -0.006 0.000 2.098 487 K HA 0.260 4.580 4.320 -0.000 0.000 0.261 487 K C 0.813 177.142 176.600 -0.451 0.000 0.987 487 K CA -0.566 55.578 56.287 -0.239 0.000 0.916 487 K CB 1.169 33.477 32.500 -0.319 0.000 1.039 487 K HN 0.059 nan 8.250 nan 0.000 0.455 488 E N 2.690 122.552 120.200 -0.563 0.000 2.197 488 E HA 0.267 4.617 4.350 -0.000 0.000 0.281 488 E C -0.990 175.146 176.600 -0.773 0.000 0.995 488 E CA -0.365 55.743 56.400 -0.487 0.000 0.808 488 E CB 0.653 30.201 29.700 -0.253 0.000 1.093 488 E HN 0.251 nan 8.360 nan 0.000 0.394 489 F N 1.221 121.058 119.950 -0.188 0.000 2.540 489 F HA 0.334 4.861 4.527 -0.000 0.000 0.317 489 F C 1.410 177.178 175.800 -0.053 0.000 1.104 489 F CA -0.994 56.942 58.000 -0.106 0.000 0.913 489 F CB 2.096 41.042 39.000 -0.090 0.000 1.170 489 F HN 0.322 nan 8.300 nan 0.000 0.450 490 K N 0.607 121.125 120.400 0.198 0.000 2.148 490 K HA 0.036 4.356 4.320 -0.000 0.000 0.204 490 K C 0.221 176.971 176.600 0.250 0.000 1.050 490 K CA 1.114 57.501 56.287 0.166 0.000 0.942 490 K CB -0.010 32.568 32.500 0.130 0.000 0.724 490 K HN 0.677 nan 8.250 nan 0.000 0.446 491 S N -1.716 114.196 115.700 0.354 0.000 2.636 491 S HA 0.191 4.661 4.470 -0.000 0.000 0.268 491 S C 0.081 175.009 174.600 0.547 0.000 1.159 491 S CA -0.957 57.496 58.200 0.423 0.000 0.815 491 S CB 0.284 63.647 63.200 0.272 0.000 1.130 491 S HN 0.037 nan 8.310 nan 0.000 0.471 492 F N 1.551 121.692 119.950 0.318 0.000 2.234 492 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 492 F C 1.840 177.811 175.800 0.285 0.000 1.087 492 F CA 1.924 60.076 58.000 0.255 0.000 1.340 492 F CB -0.447 38.569 39.000 0.027 0.000 1.031 492 F HN 0.865 nan 8.300 nan 0.000 0.500 493 D N -0.208 120.286 120.400 0.157 0.000 2.144 493 D HA -0.237 4.403 4.640 -0.000 0.000 0.199 493 D C 1.855 178.179 176.300 0.040 0.000 0.984 493 D CA 1.603 55.646 54.000 0.072 0.000 0.834 493 D CB -0.254 40.629 40.800 0.138 0.000 0.955 493 D HN 0.387 nan 8.370 nan 0.000 0.465 494 D N -1.456 119.021 120.400 0.127 0.000 2.144 494 D HA -0.178 4.462 4.640 -0.000 0.000 0.200 494 D C 1.760 178.106 176.300 0.077 0.000 0.978 494 D CA 0.709 54.804 54.000 0.158 0.000 0.833 494 D CB -0.296 40.662 40.800 0.263 0.000 0.961 494 D HN 0.311 nan 8.370 nan 0.000 0.470 495 F N 0.971 120.794 119.950 -0.212 0.000 2.134 495 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 495 F C 2.264 177.764 175.800 -0.499 0.000 1.097 495 F CA 1.119 58.674 58.000 -0.742 0.000 1.264 495 F CB -0.249 38.309 39.000 -0.737 0.000 1.001 495 F HN -0.177 nan 8.300 nan 0.000 0.479 496 R N 1.364 121.565 120.500 -0.498 0.000 2.091 496 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 496 R C 2.112 178.356 176.300 -0.094 0.000 1.136 496 R CA 1.972 57.860 56.100 -0.353 0.000 0.959 496 R CB -0.496 29.697 30.300 -0.178 0.000 0.856 496 R HN 0.362 nan 8.270 nan 0.000 0.437 497 K N 0.147 120.527 120.400 -0.033 0.000 2.026 497 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 497 K C 2.226 178.826 176.600 -0.000 0.000 1.048 497 K CA 1.047 57.371 56.287 0.062 0.000 0.929 497 K CB -0.141 32.396 32.500 0.063 0.000 0.713 497 K HN -0.046 nan 8.250 nan 0.000 0.439 498 K N 0.843 121.188 120.400 -0.091 0.000 2.057 498 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 498 K C 1.974 178.435 176.600 -0.230 0.000 1.049 498 K CA 1.130 57.366 56.287 -0.085 0.000 0.931 498 K CB -0.389 32.158 32.500 0.078 0.000 0.714 498 K HN 0.076 nan 8.250 nan 0.000 0.440 499 F N -0.097 119.471 119.950 -0.638 0.000 2.065 499 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 499 F C 1.931 177.430 175.800 -0.501 0.000 1.112 499 F CA 1.959 59.512 58.000 -0.744 0.000 1.212 499 F CB -0.693 37.633 39.000 -1.124 0.000 0.975 499 F HN 0.068 nan 8.300 nan 0.000 0.476 500 W N 0.813 121.956 121.300 -0.261 0.000 2.388 500 W HA -0.077 4.583 4.660 -0.000 0.000 0.294 500 W C 2.421 178.781 176.519 -0.265 0.000 1.212 500 W CA 1.153 58.328 57.345 -0.283 0.000 1.271 500 W CB -0.479 28.931 29.460 -0.084 0.000 1.126 500 W HN 0.071 nan 8.180 nan 0.000 0.535 501 E N 0.186 120.381 120.200 -0.009 0.000 2.110 501 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 501 E C 1.993 178.528 176.600 -0.108 0.000 0.988 501 E CA 1.132 57.509 56.400 -0.038 0.000 0.804 501 E CB -0.176 29.511 29.700 -0.022 0.000 0.745 501 E HN 0.143 nan 8.360 nan 0.000 0.458 502 E N 0.401 120.484 120.200 -0.196 0.000 2.110 502 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 502 E C 2.252 178.696 176.600 -0.261 0.000 0.988 502 E CA 0.596 56.863 56.400 -0.222 0.000 0.804 502 E CB -0.176 29.362 29.700 -0.269 0.000 0.745 502 E HN 0.111 nan 8.360 nan 0.000 0.458 503 V N 1.690 121.380 119.914 -0.373 0.000 2.343 503 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 503 V C 2.526 178.546 176.094 -0.123 0.000 1.051 503 V CA 1.988 64.107 62.300 -0.303 0.000 1.036 503 V CB -0.787 30.855 31.823 -0.301 0.000 0.654 503 V HN 0.335 nan 8.190 nan 0.000 0.451 504 S N -0.277 115.369 115.700 -0.090 0.000 2.447 504 S HA -0.166 4.304 4.470 -0.000 0.000 0.233 504 S C 1.778 176.356 174.600 -0.036 0.000 1.006 504 S CA 1.146 59.318 58.200 -0.045 0.000 0.957 504 S CB -0.353 62.825 63.200 -0.037 0.000 0.773 504 S HN 0.653 nan 8.310 nan 0.000 0.507 505 K N 0.742 121.106 120.400 -0.061 0.000 2.393 505 K HA 0.146 4.466 4.320 -0.000 0.000 0.193 505 K C 0.013 176.582 176.600 -0.052 0.000 1.026 505 K CA 0.173 56.430 56.287 -0.050 0.000 1.064 505 K CB 0.076 32.541 32.500 -0.057 0.000 0.833 505 K HN 0.358 nan 8.250 nan 0.000 0.521 506 D N 1.497 121.856 120.400 -0.068 0.000 2.380 506 D HA 0.092 4.732 4.640 -0.000 0.000 0.230 506 D C -2.077 174.206 176.300 -0.028 0.000 1.154 506 D CA -2.305 51.654 54.000 -0.069 0.000 0.859 506 D CB 1.693 42.419 40.800 -0.122 0.000 1.045 506 D HN -0.153 nan 8.370 nan 0.000 0.495 507 P HA -0.140 nan 4.420 nan 0.000 0.216 507 P C 0.953 178.260 177.300 0.012 0.000 1.150 507 P CA 0.890 63.992 63.100 0.003 0.000 0.843 507 P CB 0.459 32.157 31.700 -0.005 0.000 0.787 508 E N -1.110 119.085 120.200 -0.009 0.000 2.274 508 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 508 E C 1.903 178.511 176.600 0.014 0.000 0.996 508 E CA 0.786 57.181 56.400 -0.007 0.000 0.840 508 E CB -0.354 29.326 29.700 -0.033 0.000 0.772 508 E HN 0.353 nan 8.360 nan 0.000 0.491 509 L N 0.139 121.379 121.223 0.028 0.000 2.388 509 L HA 0.009 4.349 4.340 -0.000 0.000 0.209 509 L C 2.430 179.488 176.870 0.314 0.000 1.061 509 L CA 0.780 55.701 54.840 0.135 0.000 0.834 509 L CB -0.361 41.714 42.059 0.028 0.000 1.029 509 L HN 0.028 nan 8.230 nan 0.000 0.473 510 S N 1.206 117.035 115.700 0.215 0.000 2.382 510 S HA -0.229 4.241 4.470 -0.000 0.000 0.228 510 S C 1.884 176.637 174.600 0.255 0.000 1.027 510 S CA 1.311 59.669 58.200 0.263 0.000 0.991 510 S CB -0.495 62.774 63.200 0.116 0.000 0.823 510 S HN 0.532 nan 8.310 nan 0.000 0.469 511 K N 1.006 121.492 120.400 0.144 0.000 2.442 511 K HA -0.041 4.279 4.320 -0.000 0.000 0.198 511 K C 1.611 178.245 176.600 0.057 0.000 1.042 511 K CA 1.094 57.435 56.287 0.090 0.000 0.958 511 K CB -0.352 32.176 32.500 0.048 0.000 0.766 511 K HN 0.496 nan 8.250 nan 0.000 0.474 512 Q N 0.116 119.936 119.800 0.034 0.000 2.403 512 Q HA 0.153 4.493 4.340 -0.000 0.000 0.203 512 Q C -0.643 175.077 176.000 -0.466 0.000 0.932 512 Q CA 0.168 55.844 55.803 -0.211 0.000 0.945 512 Q CB 0.068 28.621 28.738 -0.308 0.000 1.045 512 Q HN 0.208 nan 8.270 nan 0.000 0.511 513 F N -0.225 119.769 119.950 0.074 0.000 2.579 513 F HA 0.282 4.809 4.527 -0.000 0.000 0.324 513 F C 0.660 176.488 175.800 0.045 0.000 1.058 513 F CA -1.312 56.727 58.000 0.065 0.000 0.944 513 F CB 1.302 40.348 39.000 0.076 0.000 1.245 513 F HN -0.183 nan 8.300 nan 0.000 0.477 514 S N 0.818 116.658 115.700 0.234 0.000 2.608 514 S HA 0.302 4.772 4.470 -0.000 0.000 0.261 514 S C 1.095 175.768 174.600 0.122 0.000 1.314 514 S CA -0.611 57.669 58.200 0.133 0.000 0.992 514 S CB 0.860 64.121 63.200 0.101 0.000 0.935 514 S HN 0.729 nan 8.310 nan 0.000 0.564 515 R N 0.838 121.384 120.500 0.076 0.000 2.096 515 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 515 R C 1.959 178.285 176.300 0.042 0.000 1.127 515 R CA 1.866 57.999 56.100 0.055 0.000 0.968 515 R CB -0.707 29.616 30.300 0.037 0.000 0.861 515 R HN 0.683 nan 8.270 nan 0.000 0.440 516 N N 0.311 119.034 118.700 0.039 0.000 2.188 516 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 516 N C 1.389 176.907 175.510 0.013 0.000 1.018 516 N CA 0.963 54.026 53.050 0.021 0.000 0.858 516 N CB -0.125 38.372 38.487 0.018 0.000 0.989 516 N HN 0.136 nan 8.380 nan 0.000 0.426 517 N N 0.376 119.102 118.700 0.043 0.000 2.270 517 N HA -0.012 4.728 4.740 -0.000 0.000 0.181 517 N C 1.024 176.503 175.510 -0.052 0.000 1.016 517 N CA 0.708 53.765 53.050 0.012 0.000 0.870 517 N CB -0.294 38.271 38.487 0.130 0.000 0.979 517 N HN 0.318 nan 8.380 nan 0.000 0.431 518 N N 0.453 119.158 118.700 0.008 0.000 2.188 518 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 518 N C 0.899 176.388 175.510 -0.034 0.000 1.018 518 N CA 0.918 53.956 53.050 -0.019 0.000 0.858 518 N CB 0.074 38.584 38.487 0.040 0.000 0.989 518 N HN 0.166 nan 8.380 nan 0.000 0.426 519 D N 0.414 120.802 120.400 -0.020 0.000 2.117 519 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 519 D C 1.902 178.179 176.300 -0.039 0.000 0.987 519 D CA 0.898 54.885 54.000 -0.021 0.000 0.829 519 D CB -0.070 40.723 40.800 -0.012 0.000 0.961 519 D HN 0.236 nan 8.370 nan 0.000 0.460 520 R N -0.019 120.444 120.500 -0.061 0.000 2.080 520 R HA -0.066 4.274 4.340 -0.000 0.000 0.236 520 R C 2.523 178.763 176.300 -0.100 0.000 1.137 520 R CA 1.221 57.268 56.100 -0.089 0.000 0.943 520 R CB -0.287 29.936 30.300 -0.128 0.000 0.846 520 R HN 0.240 nan 8.270 nan 0.000 0.431 521 M N 0.321 119.844 119.600 -0.128 0.000 2.159 521 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 521 M C 2.191 178.486 176.300 -0.009 0.000 1.063 521 M CA 1.351 56.607 55.300 -0.073 0.000 1.110 521 M CB -0.198 32.340 32.600 -0.102 0.000 1.374 521 M HN -0.105 nan 8.290 nan 0.000 0.411 522 K N 1.066 121.450 120.400 -0.026 0.000 2.280 522 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 522 K C 1.241 177.839 176.600 -0.002 0.000 1.047 522 K CA 1.160 57.439 56.287 -0.013 0.000 0.942 522 K CB -0.294 32.197 32.500 -0.014 0.000 0.739 522 K HN 0.396 nan 8.250 nan 0.000 0.457 523 V N -3.788 116.125 119.914 -0.003 0.000 3.376 523 V HA 0.462 4.581 4.120 -0.000 0.000 0.313 523 V C 0.923 177.031 176.094 0.023 0.000 1.393 523 V CA 0.226 62.529 62.300 0.006 0.000 1.125 523 V CB -0.222 31.600 31.823 -0.002 0.000 1.037 523 V HN 0.280 nan 8.190 nan 0.000 0.440 524 G N 0.398 109.224 108.800 0.043 0.000 2.157 524 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.248 524 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.248 524 G C 0.129 175.091 174.900 0.103 0.000 0.979 524 G CA 0.333 45.491 45.100 0.097 0.000 0.650 524 G HN 0.617 nan 8.290 nan 0.000 0.529 525 K N 0.500 120.896 120.400 -0.006 0.000 2.098 525 K HA 0.703 5.023 4.320 -0.000 0.000 0.261 525 K C 0.716 177.075 176.600 -0.403 0.000 0.987 525 K CA -0.041 56.181 56.287 -0.109 0.000 0.916 525 K CB 1.550 33.989 32.500 -0.101 0.000 1.039 525 K HN 0.462 nan 8.250 nan 0.000 0.455 526 A N 3.666 126.135 122.820 -0.584 0.000 2.425 526 A HA 0.257 4.577 4.320 -0.000 0.000 0.249 526 A C -2.126 175.036 177.584 -0.703 0.000 1.084 526 A CA -1.137 50.197 52.037 -1.173 0.000 0.781 526 A CB -0.391 18.261 19.000 -0.579 0.000 1.019 526 A HN 0.404 nan 8.150 nan 0.000 0.490 527 P HA 0.114 nan 4.420 nan 0.000 0.272 527 P C -0.570 176.684 177.300 -0.077 0.000 1.223 527 P CA -0.237 62.687 63.100 -0.293 0.000 0.784 527 P CB 0.486 32.042 31.700 -0.240 0.000 0.923 528 K N 1.118 121.483 120.400 -0.058 0.000 2.295 528 K HA 0.199 4.519 4.320 -0.000 0.000 0.270 528 K C 0.948 177.464 176.600 -0.140 0.000 1.011 528 K CA 0.157 56.380 56.287 -0.107 0.000 0.953 528 K CB 0.235 32.696 32.500 -0.065 0.000 0.956 528 K HN 0.558 nan 8.250 nan 0.000 0.477 529 T N -0.481 113.847 114.554 -0.376 0.000 2.824 529 T HA 0.354 4.704 4.350 -0.000 0.000 0.277 529 T C 0.562 175.150 174.700 -0.187 0.000 0.975 529 T CA -0.780 61.008 62.100 -0.520 0.000 0.966 529 T CB 0.916 69.347 68.868 -0.729 0.000 1.054 529 T HN 0.401 nan 8.240 nan 0.000 0.533 530 R N 0.168 120.599 120.500 -0.114 0.000 2.694 530 R HA 0.207 4.547 4.340 -0.000 0.000 0.268 530 R C 1.727 177.982 176.300 -0.075 0.000 1.061 530 R CA -0.104 55.966 56.100 -0.051 0.000 1.133 530 R CB -0.019 30.270 30.300 -0.018 0.000 1.020 530 R HN 0.768 nan 8.270 nan 0.000 0.475 531 T N 1.696 116.221 114.554 -0.050 0.000 2.699 531 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 531 T C 1.643 176.314 174.700 -0.049 0.000 1.036 531 T CA 1.956 64.026 62.100 -0.049 0.000 1.147 531 T CB -0.137 68.712 68.868 -0.032 0.000 0.862 531 T HN 0.674 nan 8.240 nan 0.000 0.446 532 Q N 0.751 120.527 119.800 -0.039 0.000 2.508 532 Q HA -0.087 4.253 4.340 -0.000 0.000 0.214 532 Q C 0.705 176.679 176.000 -0.043 0.000 0.979 532 Q CA 1.122 56.905 55.803 -0.034 0.000 0.911 532 Q CB -0.060 28.665 28.738 -0.022 0.000 0.969 532 Q HN 0.412 nan 8.270 nan 0.000 0.504 533 D N 0.519 120.878 120.400 -0.068 0.000 2.398 533 D HA 0.157 4.796 4.640 -0.000 0.000 0.210 533 D C 0.122 176.361 176.300 -0.102 0.000 1.094 533 D CA -0.067 53.883 54.000 -0.084 0.000 0.839 533 D CB 0.779 41.510 40.800 -0.115 0.000 0.963 533 D HN 0.018 nan 8.370 nan 0.000 0.506 534 V N 0.568 120.426 119.914 -0.094 0.000 3.319 534 V HA 0.212 4.332 4.120 -0.000 0.000 0.303 534 V C 0.556 176.618 176.094 -0.053 0.000 1.094 534 V CA 0.041 62.289 62.300 -0.087 0.000 1.106 534 V CB 1.706 33.482 31.823 -0.077 0.000 1.099 534 V HN 0.024 nan 8.190 nan 0.000 0.476 535 S N 1.484 117.159 115.700 -0.042 0.000 2.620 535 S HA 0.586 5.056 4.470 -0.000 0.000 0.244 535 S C 0.129 174.715 174.600 -0.023 0.000 1.192 535 S CA 0.442 58.626 58.200 -0.026 0.000 1.148 535 S CB 0.132 63.323 63.200 -0.015 0.000 1.106 535 S HN 1.796 nan 8.310 nan 0.000 0.474 536 G N 5.171 113.958 108.800 -0.023 0.000 2.583 536 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.292 536 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.292 536 G C 0.510 175.397 174.900 -0.022 0.000 1.203 536 G CA 0.558 45.647 45.100 -0.020 0.000 0.987 536 G HN 0.691 nan 8.290 nan 0.000 0.554 537 K N 0.958 121.348 120.400 -0.018 0.000 2.487 537 K HA 0.084 4.404 4.320 -0.000 0.000 0.192 537 K C 1.018 177.605 176.600 -0.020 0.000 1.027 537 K CA 0.280 56.556 56.287 -0.018 0.000 1.054 537 K CB 0.164 32.657 32.500 -0.012 0.000 0.824 537 K HN 0.320 nan 8.250 nan 0.000 0.510 538 R N 1.600 122.088 120.500 -0.020 0.000 2.248 538 R HA 0.044 4.383 4.340 -0.000 0.000 0.337 538 R C 0.562 176.832 176.300 -0.050 0.000 1.106 538 R CA 0.095 56.183 56.100 -0.019 0.000 0.959 538 R CB 0.390 30.691 30.300 0.001 0.000 1.075 538 R HN 0.100 nan 8.270 nan 0.000 0.480 539 T N -2.800 111.712 114.554 -0.069 0.000 3.145 539 T HA 0.218 4.568 4.350 -0.000 0.000 0.281 539 T C 0.400 175.000 174.700 -0.166 0.000 1.003 539 T CA -0.363 61.672 62.100 -0.109 0.000 0.901 539 T CB 0.572 69.391 68.868 -0.083 0.000 1.112 539 T HN 0.168 nan 8.240 nan 0.000 0.535 540 S N 0.659 116.265 115.700 -0.158 0.000 2.566 540 S HA 0.714 5.184 4.470 -0.000 0.000 0.298 540 S C -0.692 173.798 174.600 -0.183 0.000 1.083 540 S CA -0.727 57.359 58.200 -0.190 0.000 0.978 540 S CB 0.793 63.923 63.200 -0.116 0.000 1.073 540 S HN 0.323 nan 8.310 nan 0.000 0.491 541 F N 2.312 122.210 119.950 -0.088 0.000 2.595 541 F HA 0.122 4.649 4.527 -0.000 0.000 0.359 541 F C 1.310 177.173 175.800 0.105 0.000 1.147 541 F CA 0.621 58.628 58.000 0.012 0.000 1.341 541 F CB 0.382 39.410 39.000 0.048 0.000 1.104 541 F HN 0.500 nan 8.300 nan 0.000 0.603 542 E N 2.256 122.643 120.200 0.312 0.000 2.320 542 E HA 0.563 4.913 4.350 -0.000 0.000 0.264 542 E C -1.219 175.483 176.600 0.169 0.000 0.923 542 E CA -1.017 55.527 56.400 0.240 0.000 0.796 542 E CB 2.266 32.079 29.700 0.188 0.000 1.262 542 E HN 0.355 nan 8.360 nan 0.000 0.428 543 L N 1.827 123.154 121.223 0.174 0.000 2.307 543 L HA 0.413 4.752 4.340 -0.000 0.000 0.284 543 L C -0.489 176.383 176.870 0.003 0.000 1.023 543 L CA -0.773 54.119 54.840 0.085 0.000 0.810 543 L CB 0.857 43.033 42.059 0.196 0.000 1.231 543 L HN 0.525 nan 8.230 nan 0.000 0.423 544 H N 1.415 120.353 119.070 -0.222 0.000 2.469 544 H HA 0.396 4.951 4.556 -0.000 0.000 0.342 544 H C -1.123 174.084 175.328 -0.201 0.000 1.115 544 H CA -0.589 55.375 56.048 -0.139 0.000 1.204 544 H CB 1.018 30.683 29.762 -0.162 0.000 1.492 544 H HN 0.461 nan 8.280 nan 0.000 0.499 545 H N 3.022 121.775 119.070 -0.528 0.000 2.604 545 H HA 0.093 4.649 4.556 -0.000 0.000 0.306 545 H C 1.128 175.945 175.328 -0.852 0.000 1.075 545 H CA -0.019 55.696 56.048 -0.555 0.000 1.357 545 H CB 1.264 30.783 29.762 -0.405 0.000 1.426 545 H HN 0.852 nan 8.280 nan 0.000 0.470 546 E N 3.409 123.331 120.200 -0.463 0.000 2.038 546 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 546 E C 0.267 176.770 176.600 -0.161 0.000 1.000 546 E CA 0.979 57.206 56.400 -0.288 0.000 0.803 546 E CB 0.294 29.929 29.700 -0.109 0.000 0.750 546 E HN 0.373 nan 8.360 nan 0.000 0.448 547 K N 1.687 122.017 120.400 -0.117 0.000 2.240 547 K HA 0.241 4.561 4.320 -0.000 0.000 0.271 547 K C -2.529 174.014 176.600 -0.095 0.000 1.018 547 K CA -2.640 53.600 56.287 -0.079 0.000 0.874 547 K CB 1.347 33.809 32.500 -0.064 0.000 1.098 547 K HN -0.026 nan 8.250 nan 0.000 0.458 548 P HA -0.089 nan 4.420 nan 0.000 0.267 548 P C 0.730 177.937 177.300 -0.155 0.000 1.200 548 P CA 0.133 63.178 63.100 -0.091 0.000 0.772 548 P CB 0.676 32.363 31.700 -0.023 0.000 0.855 549 I N 1.870 122.289 120.570 -0.251 0.000 2.700 549 I HA -0.211 3.959 4.170 -0.000 0.000 0.261 549 I C 1.356 177.384 176.117 -0.149 0.000 1.219 549 I CA 1.094 62.241 61.300 -0.255 0.000 1.463 549 I CB -0.044 37.750 38.000 -0.344 0.000 1.092 549 I HN 0.228 nan 8.210 nan 0.000 0.452 550 S N 1.042 116.674 115.700 -0.112 0.000 2.537 550 S HA -0.155 4.315 4.470 -0.000 0.000 0.240 550 S C 0.671 175.236 174.600 -0.058 0.000 0.981 550 S CA 0.777 58.935 58.200 -0.071 0.000 0.948 550 S CB -0.395 62.777 63.200 -0.047 0.000 0.759 550 S HN 0.775 nan 8.310 nan 0.000 0.531 551 Q N -0.302 119.458 119.800 -0.066 0.000 3.449 551 Q HA 0.433 4.773 4.340 -0.000 0.000 0.272 551 Q C -0.727 175.239 176.000 -0.056 0.000 0.787 551 Q CA -0.599 55.173 55.803 -0.051 0.000 0.904 551 Q CB -0.733 27.982 28.738 -0.038 0.000 1.536 551 Q HN 0.052 nan 8.270 nan 0.000 0.387 552 N N -0.100 118.562 118.700 -0.063 0.000 2.725 552 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 552 N C -0.202 175.263 175.510 -0.074 0.000 1.103 552 N CA 1.316 54.330 53.050 -0.060 0.000 0.707 552 N CB -0.804 37.660 38.487 -0.039 0.000 1.043 552 N HN 0.772 nan 8.380 nan 0.000 0.553 553 G N -0.244 108.491 108.800 -0.109 0.000 2.338 553 G HA2 0.502 4.462 3.960 -0.000 0.000 0.295 553 G HA3 0.502 4.462 3.960 -0.000 0.000 0.295 553 G C 0.797 175.600 174.900 -0.162 0.000 1.132 553 G CA 0.003 45.027 45.100 -0.126 0.000 0.922 553 G HN 0.413 nan 8.290 nan 0.000 0.427 554 G N 1.305 110.042 108.800 -0.105 0.000 2.202 554 G HA2 0.187 4.147 3.960 -0.000 0.000 0.251 554 G HA3 0.187 4.147 3.960 -0.000 0.000 0.251 554 G C 1.099 175.888 174.900 -0.184 0.000 1.219 554 G CA -0.366 44.673 45.100 -0.101 0.000 0.943 554 G HN 0.513 nan 8.290 nan 0.000 0.465 555 V N 2.942 122.668 119.914 -0.314 0.000 2.427 555 V HA -0.131 3.988 4.120 -0.000 0.000 0.248 555 V C 1.478 177.262 176.094 -0.517 0.000 1.051 555 V CA 1.461 63.403 62.300 -0.596 0.000 1.048 555 V CB -0.592 30.746 31.823 -0.808 0.000 0.666 555 V HN 0.813 nan 8.190 nan 0.000 0.456 556 Y N -1.224 119.031 120.300 -0.075 0.000 2.636 556 Y HA 0.343 4.893 4.550 -0.000 0.000 0.260 556 Y C 0.561 176.339 175.900 -0.203 0.000 1.177 556 Y CA -0.848 57.120 58.100 -0.220 0.000 1.209 556 Y CB 0.315 38.721 38.460 -0.090 0.000 1.166 556 Y HN 0.156 nan 8.280 nan 0.000 0.531 557 D N 0.945 121.327 120.400 -0.031 0.000 2.352 557 D HA 0.089 4.729 4.640 -0.000 0.000 0.245 557 D C 0.983 177.247 176.300 -0.060 0.000 1.224 557 D CA 0.125 54.115 54.000 -0.017 0.000 0.879 557 D CB 0.714 41.508 40.800 -0.011 0.000 1.057 557 D HN 0.273 nan 8.370 nan 0.000 0.491 558 M N 1.732 121.314 119.600 -0.031 0.000 2.446 558 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 558 M C 0.580 176.876 176.300 -0.006 0.000 1.066 558 M CA 0.896 56.189 55.300 -0.011 0.000 1.087 558 M CB 0.148 32.798 32.600 0.085 0.000 1.406 558 M HN 0.309 nan 8.290 nan 0.000 0.459 559 D N -0.246 120.151 120.400 -0.004 0.000 2.340 559 D HA -0.027 4.613 4.640 -0.000 0.000 0.220 559 D C 1.008 177.293 176.300 -0.024 0.000 1.039 559 D CA 0.698 54.696 54.000 -0.002 0.000 0.866 559 D CB -0.182 40.623 40.800 0.007 0.000 0.913 559 D HN 0.326 nan 8.370 nan 0.000 0.523 560 N N 0.053 118.722 118.700 -0.051 0.000 2.205 560 N HA 0.121 4.860 4.740 -0.000 0.000 0.201 560 N C -0.452 174.965 175.510 -0.155 0.000 1.128 560 N CA 0.051 53.054 53.050 -0.077 0.000 0.867 560 N CB 0.599 39.054 38.487 -0.054 0.000 0.996 560 N HN -0.007 nan 8.380 nan 0.000 0.503 561 I N 0.600 121.075 120.570 -0.159 0.000 2.474 561 I HA 0.364 4.534 4.170 -0.000 0.000 0.294 561 I C -0.398 175.649 176.117 -0.117 0.000 1.005 561 I CA -0.707 60.454 61.300 -0.231 0.000 1.113 561 I CB 1.921 39.767 38.000 -0.256 0.000 1.289 561 I HN 0.024 nan 8.210 nan 0.000 0.436 562 S N 4.463 120.105 115.700 -0.097 0.000 2.661 562 S HA 0.760 5.229 4.470 -0.000 0.000 0.285 562 S C -0.955 173.636 174.600 -0.014 0.000 1.138 562 S CA -0.838 57.358 58.200 -0.007 0.000 0.855 562 S CB 2.030 65.258 63.200 0.047 0.000 1.136 562 S HN 0.222 nan 8.310 nan 0.000 0.484 563 V N 1.673 121.596 119.914 0.015 0.000 2.435 563 V HA 0.775 4.895 4.120 -0.000 0.000 0.290 563 V C -0.070 176.050 176.094 0.042 0.000 1.030 563 V CA -0.460 61.859 62.300 0.031 0.000 0.881 563 V CB 0.832 32.639 31.823 -0.027 0.000 0.983 563 V HN 1.064 nan 8.190 nan 0.000 0.445 564 V N 1.180 121.155 119.914 0.102 0.000 3.078 564 V HA 0.821 4.941 4.120 -0.000 0.000 0.311 564 V C 0.024 176.239 176.094 0.202 0.000 1.138 564 V CA -0.607 61.752 62.300 0.099 0.000 1.007 564 V CB 1.858 33.646 31.823 -0.059 0.000 1.045 564 V HN 0.868 nan 8.190 nan 0.000 0.432 565 T N -0.553 114.088 114.554 0.146 0.000 2.828 565 T HA 0.470 4.820 4.350 -0.000 0.000 0.290 565 T C -1.832 172.882 174.700 0.023 0.000 1.019 565 T CA -1.182 60.913 62.100 -0.008 0.000 1.031 565 T CB 1.148 69.980 68.868 -0.061 0.000 1.001 565 T HN 0.573 nan 8.240 nan 0.000 0.531 566 P HA -0.064 nan 4.420 nan 0.000 0.216 566 P C 1.640 178.974 177.300 0.057 0.000 1.153 566 P CA 0.933 64.066 63.100 0.054 0.000 0.848 566 P CB 0.072 31.768 31.700 -0.006 0.000 0.787 567 K N -0.073 120.332 120.400 0.009 0.000 2.057 567 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 567 K C 2.270 178.888 176.600 0.029 0.000 1.049 567 K CA 1.429 57.721 56.287 0.009 0.000 0.931 567 K CB -0.173 32.320 32.500 -0.011 0.000 0.714 567 K HN -0.181 nan 8.250 nan 0.000 0.440 568 R N 0.289 120.812 120.500 0.038 0.000 2.090 568 R HA -0.092 4.248 4.340 -0.000 0.000 0.228 568 R C 2.131 178.474 176.300 0.073 0.000 1.110 568 R CA 1.849 57.972 56.100 0.037 0.000 0.973 568 R CB -0.812 29.504 30.300 0.027 0.000 0.869 568 R HN 0.451 nan 8.270 nan 0.000 0.440 569 H N -0.559 118.497 119.070 -0.023 0.000 2.290 569 H HA -0.104 4.452 4.556 -0.000 0.000 0.298 569 H C 1.929 177.283 175.328 0.043 0.000 1.087 569 H CA 1.903 57.942 56.048 -0.015 0.000 1.291 569 H CB 0.006 29.796 29.762 0.047 0.000 1.369 569 H HN 0.184 nan 8.280 nan 0.000 0.492 570 I N 0.794 121.406 120.570 0.071 0.000 2.163 570 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 570 I C 2.095 178.225 176.117 0.022 0.000 1.085 570 I CA 1.433 62.733 61.300 -0.000 0.000 1.347 570 I CB -0.254 37.742 38.000 -0.007 0.000 1.044 570 I HN 0.321 nan 8.210 nan 0.000 0.408 571 D N 0.839 121.249 120.400 0.017 0.000 2.149 571 D HA -0.156 4.483 4.640 -0.000 0.000 0.198 571 D C 2.239 178.529 176.300 -0.016 0.000 0.990 571 D CA 1.309 55.310 54.000 0.002 0.000 0.839 571 D CB -0.226 40.573 40.800 -0.001 0.000 0.948 571 D HN 0.343 nan 8.370 nan 0.000 0.460 572 I N 0.583 121.126 120.570 -0.045 0.000 2.163 572 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 572 I C 2.177 178.189 176.117 -0.174 0.000 1.085 572 I CA 1.192 62.405 61.300 -0.145 0.000 1.347 572 I CB -0.310 37.498 38.000 -0.319 0.000 1.044 572 I HN 0.173 nan 8.210 nan 0.000 0.408 573 H N 0.095 119.123 119.070 -0.070 0.000 2.546 573 H HA -0.015 4.541 4.556 -0.000 0.000 0.277 573 H C 1.860 177.169 175.328 -0.031 0.000 1.004 573 H CA 0.757 56.781 56.048 -0.040 0.000 1.231 573 H CB 0.035 29.751 29.762 -0.077 0.000 1.382 573 H HN 0.252 nan 8.280 nan 0.000 0.580 574 R N -0.381 120.148 120.500 0.049 0.000 2.317 574 R HA 0.059 4.399 4.340 -0.000 0.000 0.208 574 R C 1.133 177.437 176.300 0.006 0.000 0.914 574 R CA 0.539 56.654 56.100 0.025 0.000 1.060 574 R CB 0.552 30.860 30.300 0.014 0.000 1.015 574 R HN 0.422 nan 8.270 nan 0.000 0.498 575 G N 0.495 109.290 108.800 -0.009 0.000 2.176 575 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.253 575 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.253 575 G C -0.014 174.877 174.900 -0.014 0.000 0.979 575 G CA 0.150 45.242 45.100 -0.013 0.000 0.641 575 G HN 0.271 nan 8.290 nan 0.000 0.530 576 K N 0.000 120.391 120.400 -0.015 0.000 2.780 576 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 576 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 576 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543