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 1uzj_1_C DATA FIRST_RESID 3486 DATA SEQUENCE TDVNEcLDPT TcISGNcVNT PGSYIcDcPP DFELNPTRVG cVDTRSGNcY DATA SEQUENCE LDIRPRGDNG DTAcSNEIGV GVSKAScccS LGKAWGTPcE McPAVNTSEY DATA SEQUENCE KILcPGGEGF RPNPITVILE DIDEcQELPG LcQGGKcINT FGSFQcRcPT DATA SEQUENCE GYYLNEDTRV cD 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 3486 T HA 0.000 nan 4.350 nan 0.000 0.228 3486 T C 0.000 174.706 174.700 0.009 0.000 1.109 3486 T CA 0.000 62.104 62.100 0.007 0.000 1.349 3486 T CB 0.000 68.871 68.868 0.006 0.000 0.612 3487 D N 0.438 120.845 120.400 0.011 0.000 2.706 3487 D HA 0.464 5.104 4.640 -0.000 0.000 0.225 3487 D C -1.394 174.916 176.300 0.017 0.000 1.241 3487 D CA -0.229 53.781 54.000 0.016 0.000 0.784 3487 D CB 2.233 43.044 40.800 0.018 0.000 1.521 3487 D HN 0.486 nan 8.370 nan 0.000 0.461 3488 V N 2.925 122.853 119.914 0.022 0.000 2.481 3488 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 3488 V C 0.517 176.625 176.094 0.023 0.000 1.042 3488 V CA -0.839 61.472 62.300 0.018 0.000 0.928 3488 V CB 1.302 33.135 31.823 0.017 0.000 0.986 3488 V HN 0.518 nan 8.190 nan 0.000 0.462 3489 N N 2.920 121.624 118.700 0.008 0.000 2.645 3489 N HA 0.165 4.905 4.740 -0.000 0.000 0.233 3489 N C 0.789 176.281 175.510 -0.030 0.000 1.058 3489 N CA -0.354 52.698 53.050 0.003 0.000 0.942 3489 N CB 1.059 39.545 38.487 -0.002 0.000 1.210 3489 N HN 0.624 nan 8.380 nan 0.000 0.512 3490 E N 1.023 121.194 120.200 -0.050 0.000 2.338 3490 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 3490 E C 1.358 177.836 176.600 -0.203 0.000 1.007 3490 E CA 0.670 56.980 56.400 -0.150 0.000 0.849 3490 E CB -0.179 29.364 29.700 -0.262 0.000 0.774 3490 E HN 0.587 nan 8.360 nan 0.000 0.506 3491 c N 0.344 118.857 118.600 -0.145 0.000 2.419 3491 c HA -0.025 4.545 4.570 -0.000 0.000 0.283 3491 c C 2.190 176.227 174.090 -0.089 0.000 1.373 3491 c CA 0.290 56.546 56.329 -0.123 0.000 1.781 3491 c CB -0.931 41.544 42.510 -0.057 0.000 1.886 3491 c HN 0.456 nan 8.230 nan 0.000 0.520 3492 L N 0.358 121.538 121.223 -0.071 0.000 2.376 3492 L HA -0.020 4.320 4.340 -0.000 0.000 0.219 3492 L C 0.893 177.728 176.870 -0.059 0.000 1.133 3492 L CA 0.791 55.600 54.840 -0.052 0.000 0.816 3492 L CB -0.357 41.679 42.059 -0.037 0.000 0.933 3492 L HN 0.354 nan 8.230 nan 0.000 0.449 3493 D N 0.097 120.448 120.400 -0.081 0.000 2.365 3493 D HA 0.102 4.742 4.640 -0.000 0.000 0.237 3493 D C -1.668 174.581 176.300 -0.085 0.000 1.190 3493 D CA -2.175 51.778 54.000 -0.078 0.000 0.867 3493 D CB 1.640 42.384 40.800 -0.094 0.000 1.050 3493 D HN -0.129 nan 8.370 nan 0.000 0.491 3494 P HA -0.195 nan 4.420 nan 0.000 0.218 3494 P C 1.305 178.566 177.300 -0.064 0.000 1.154 3494 P CA 1.955 65.021 63.100 -0.057 0.000 0.872 3494 P CB 0.008 31.683 31.700 -0.041 0.000 0.790 3495 T N -5.239 109.277 114.554 -0.064 0.000 3.007 3495 T HA -0.048 4.302 4.350 -0.000 0.000 0.270 3495 T C 0.773 175.424 174.700 -0.081 0.000 1.107 3495 T CA 0.672 62.735 62.100 -0.061 0.000 1.118 3495 T CB -1.527 67.311 68.868 -0.049 0.000 0.889 3495 T HN 0.017 nan 8.240 nan 0.000 0.506 3496 T N 2.034 116.510 114.554 -0.130 0.000 2.946 3496 T HA 0.229 4.579 4.350 -0.000 0.000 0.311 3496 T C 0.520 175.138 174.700 -0.136 0.000 1.063 3496 T CA 0.047 62.022 62.100 -0.208 0.000 1.139 3496 T CB -0.338 68.298 68.868 -0.388 0.000 0.994 3496 T HN 0.658 nan 8.240 nan 0.000 0.547 3497 c N 3.165 121.725 118.600 -0.066 0.000 3.234 3497 c HA -0.145 4.425 4.570 -0.000 0.000 0.291 3497 c C 0.804 174.894 174.090 0.000 0.000 1.089 3497 c CA -0.868 55.480 56.329 0.032 0.000 2.493 3497 c CB -2.482 40.053 42.510 0.043 0.000 1.512 3497 c HN 0.801 nan 8.230 nan 0.000 0.495 3498 I N 2.831 123.409 120.570 0.012 0.000 2.742 3498 I HA 0.095 4.265 4.170 -0.000 0.000 0.287 3498 I C 1.476 177.587 176.117 -0.011 0.000 1.186 3498 I CA 1.481 62.782 61.300 0.001 0.000 1.417 3498 I CB 0.450 38.462 38.000 0.020 0.000 1.377 3498 I HN 0.845 nan 8.210 nan 0.000 0.556 3499 S N 2.498 118.164 115.700 -0.057 0.000 2.769 3499 S HA -0.181 4.289 4.470 -0.000 0.000 0.264 3499 S C 0.645 175.104 174.600 -0.236 0.000 1.288 3499 S CA 1.152 59.258 58.200 -0.157 0.000 1.378 3499 S CB -1.449 61.668 63.200 -0.139 0.000 1.702 3499 S HN 0.997 nan 8.310 nan 0.000 0.656 3500 G N 0.740 109.466 108.800 -0.123 0.000 3.008 3500 G HA2 0.635 4.595 3.960 -0.000 0.000 0.181 3500 G HA3 0.635 4.595 3.960 -0.000 0.000 0.181 3500 G C -0.728 174.133 174.900 -0.066 0.000 1.309 3500 G CA -0.333 44.705 45.100 -0.104 0.000 1.009 3500 G HN 0.231 nan 8.290 nan 0.000 0.584 3501 N N -0.913 117.769 118.700 -0.030 0.000 2.354 3501 N HA 0.324 5.064 4.740 -0.000 0.000 0.287 3501 N C -1.318 174.203 175.510 0.019 0.000 1.016 3501 N CA -0.275 52.766 53.050 -0.015 0.000 0.871 3501 N CB 1.972 40.450 38.487 -0.015 0.000 1.299 3501 N HN 0.437 nan 8.380 nan 0.000 0.482 3502 c N 3.220 121.827 118.600 0.012 0.000 2.401 3502 c HA 0.704 5.274 4.570 -0.000 0.000 0.365 3502 c C -0.282 173.836 174.090 0.046 0.000 1.250 3502 c CA -0.095 56.259 56.329 0.040 0.000 2.131 3502 c CB -0.196 42.294 42.510 -0.034 0.000 2.445 3502 c HN 0.416 nan 8.230 nan 0.000 0.550 3503 V N 6.291 126.260 119.914 0.093 0.000 2.577 3503 V HA 0.282 4.402 4.120 -0.000 0.000 0.294 3503 V C -0.302 175.856 176.094 0.107 0.000 1.052 3503 V CA -0.537 61.806 62.300 0.071 0.000 0.891 3503 V CB 1.542 33.397 31.823 0.053 0.000 1.017 3503 V HN 0.926 nan 8.190 nan 0.000 0.436 3504 N N 3.261 122.010 118.700 0.081 0.000 2.508 3504 N HA 0.552 5.292 4.740 -0.000 0.000 0.264 3504 N C -0.051 175.501 175.510 0.071 0.000 1.216 3504 N CA 0.489 53.596 53.050 0.095 0.000 0.943 3504 N CB 1.185 39.705 38.487 0.055 0.000 1.113 3504 N HN 0.920 nan 8.380 nan 0.000 0.447 3505 T N -0.551 114.048 114.554 0.076 0.000 2.841 3505 T HA 0.569 4.919 4.350 -0.000 0.000 0.296 3505 T C -2.984 171.739 174.700 0.039 0.000 1.166 3505 T CA -1.970 60.155 62.100 0.043 0.000 1.007 3505 T CB 1.505 70.387 68.868 0.024 0.000 1.253 3505 T HN 0.202 nan 8.240 nan 0.000 0.511 3506 P HA 0.409 nan 4.420 nan 0.000 0.275 3506 P C 1.027 178.337 177.300 0.018 0.000 1.276 3506 P CA 0.995 64.107 63.100 0.020 0.000 0.782 3506 P CB 0.313 32.020 31.700 0.012 0.000 0.851 3507 G N 2.454 111.269 108.800 0.026 0.000 2.313 3507 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.215 3507 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.215 3507 G C 0.370 175.290 174.900 0.033 0.000 1.023 3507 G CA 0.452 45.565 45.100 0.022 0.000 0.626 3507 G HN 0.834 nan 8.290 nan 0.000 0.503 3508 S N -1.190 114.538 115.700 0.046 0.000 3.636 3508 S HA 0.758 5.228 4.470 -0.000 0.000 0.304 3508 S C -0.618 174.078 174.600 0.160 0.000 1.165 3508 S CA 0.509 58.758 58.200 0.082 0.000 1.244 3508 S CB 0.977 64.129 63.200 -0.081 0.000 1.621 3508 S HN 2.058 nan 8.310 nan 0.000 0.537 3509 Y N -0.044 120.256 120.300 -0.001 0.000 2.840 3509 Y HA 0.892 5.442 4.550 -0.000 0.000 0.324 3509 Y C -1.327 174.573 175.900 -0.001 0.000 1.378 3509 Y CA -1.478 56.621 58.100 -0.002 0.000 1.077 3509 Y CB 0.262 38.720 38.460 -0.003 0.000 1.361 3509 Y HN 1.021 nan 8.280 nan 0.000 0.459 3510 I N -1.174 119.446 120.570 0.084 0.000 2.769 3510 I HA 0.795 4.965 4.170 -0.000 0.000 0.298 3510 I C -1.438 174.766 176.117 0.146 0.000 1.128 3510 I CA -1.320 59.981 61.300 0.003 0.000 1.031 3510 I CB 1.894 39.892 38.000 -0.005 0.000 1.235 3510 I HN 0.766 nan 8.210 nan 0.000 0.423 3511 c N 3.047 121.706 118.600 0.099 0.000 2.355 3511 c HA 0.682 5.252 4.570 -0.000 0.000 0.332 3511 c C -0.459 173.663 174.090 0.054 0.000 1.255 3511 c CA 0.021 56.416 56.329 0.111 0.000 1.792 3511 c CB 0.716 43.301 42.510 0.125 0.000 2.300 3511 c HN 0.774 nan 8.230 nan 0.000 0.515 3512 D N 1.278 121.702 120.400 0.039 0.000 2.440 3512 D HA 0.423 5.063 4.640 -0.000 0.000 0.239 3512 D C -0.638 175.666 176.300 0.006 0.000 1.084 3512 D CA -0.082 53.930 54.000 0.021 0.000 0.843 3512 D CB 0.902 41.711 40.800 0.014 0.000 1.097 3512 D HN 0.583 nan 8.370 nan 0.000 0.531 3513 c N 4.340 122.951 118.600 0.019 0.000 2.466 3513 c HA 0.547 5.117 4.570 -0.000 0.000 0.379 3513 c C -1.541 172.551 174.090 0.003 0.000 1.251 3513 c CA -1.097 55.240 56.329 0.013 0.000 2.263 3513 c CB 0.488 43.050 42.510 0.087 0.000 2.511 3513 c HN 0.575 nan 8.230 nan 0.000 0.573 3514 P HA 0.321 nan 4.420 nan 0.000 0.286 3514 P C -2.697 174.658 177.300 0.092 0.000 1.293 3514 P CA -0.894 62.178 63.100 -0.046 0.000 0.770 3514 P CB -0.374 31.199 31.700 -0.211 0.000 1.206 3515 P HA 0.043 nan 4.420 nan 0.000 0.267 3515 P C -0.253 177.197 177.300 0.251 0.000 1.205 3515 P CA 0.819 64.005 63.100 0.144 0.000 0.765 3515 P CB 0.105 31.865 31.700 0.101 0.000 0.828 3516 D N -0.607 119.905 120.400 0.187 0.000 2.202 3516 D HA -0.170 4.470 4.640 -0.000 0.000 0.165 3516 D C 0.026 176.366 176.300 0.065 0.000 1.170 3516 D CA 1.302 55.377 54.000 0.125 0.000 1.110 3516 D CB -1.368 39.495 40.800 0.105 0.000 1.160 3516 D HN 0.276 nan 8.370 nan 0.000 0.496 3517 F N 1.440 121.393 119.950 0.005 0.000 2.408 3517 F HA 0.511 5.038 4.527 -0.000 0.000 0.325 3517 F C 1.013 176.815 175.800 0.004 0.000 1.082 3517 F CA -0.282 57.716 58.000 -0.004 0.000 1.032 3517 F CB 0.996 39.991 39.000 -0.009 0.000 1.259 3517 F HN -0.143 nan 8.300 nan 0.000 0.503 3518 E N 0.183 120.495 120.200 0.186 0.000 2.413 3518 E HA 0.521 4.871 4.350 -0.000 0.000 0.277 3518 E C -1.880 174.779 176.600 0.099 0.000 0.958 3518 E CA -1.225 55.240 56.400 0.109 0.000 0.779 3518 E CB 1.876 31.609 29.700 0.055 0.000 1.278 3518 E HN 0.358 nan 8.360 nan 0.000 0.456 3519 L N 3.210 124.475 121.223 0.070 0.000 2.455 3519 L HA 0.161 4.501 4.340 -0.000 0.000 0.272 3519 L C 0.147 177.043 176.870 0.043 0.000 1.174 3519 L CA 0.060 54.934 54.840 0.057 0.000 0.869 3519 L CB 0.280 42.361 42.059 0.037 0.000 1.130 3519 L HN 0.696 nan 8.230 nan 0.000 0.474 3520 N N 4.558 123.285 118.700 0.045 0.000 2.381 3520 N HA 0.206 4.946 4.740 -0.000 0.000 0.254 3520 N C -2.186 173.337 175.510 0.021 0.000 1.264 3520 N CA -1.117 51.952 53.050 0.033 0.000 0.942 3520 N CB 0.033 38.543 38.487 0.038 0.000 1.190 3520 N HN 0.337 nan 8.380 nan 0.000 0.495 3521 P HA -0.197 nan 4.420 nan 0.000 0.214 3521 P C 1.239 178.541 177.300 0.003 0.000 1.172 3521 P CA 2.855 65.960 63.100 0.008 0.000 0.925 3521 P CB -0.421 31.284 31.700 0.009 0.000 0.793 3522 T N -4.028 110.530 114.554 0.007 0.000 3.113 3522 T HA -0.002 4.348 4.350 -0.000 0.000 0.263 3522 T C 0.751 175.445 174.700 -0.010 0.000 1.143 3522 T CA 0.218 62.319 62.100 0.001 0.000 1.090 3522 T CB -0.838 68.038 68.868 0.014 0.000 0.922 3522 T HN 0.101 nan 8.240 nan 0.000 0.521 3523 R N -0.433 120.068 120.500 0.001 0.000 3.532 3523 R HA -0.125 4.215 4.340 -0.000 0.000 0.284 3523 R C 0.921 177.233 176.300 0.020 0.000 1.140 3523 R CA 0.578 56.673 56.100 -0.008 0.000 0.768 3523 R CB -2.616 27.648 30.300 -0.060 0.000 1.252 3523 R HN 0.602 nan 8.270 nan 0.000 0.454 3524 V N -4.333 115.628 119.914 0.078 0.000 3.644 3524 V HA 0.504 4.624 4.120 -0.000 0.000 0.267 3524 V C 0.916 177.100 176.094 0.150 0.000 1.277 3524 V CA 1.140 63.543 62.300 0.172 0.000 1.096 3524 V CB 1.230 33.140 31.823 0.146 0.000 0.828 3524 V HN 0.434 nan 8.190 nan 0.000 0.446 3525 G N -1.527 107.333 108.800 0.101 0.000 2.606 3525 G HA2 0.504 4.464 3.960 -0.000 0.000 0.300 3525 G HA3 0.504 4.464 3.960 -0.000 0.000 0.300 3525 G C -1.674 173.280 174.900 0.089 0.000 1.360 3525 G CA -0.104 45.048 45.100 0.087 0.000 0.783 3525 G HN 0.211 nan 8.290 nan 0.000 0.484 3526 c N 0.303 118.967 118.600 0.108 0.000 2.417 3526 c HA 0.891 5.461 4.570 -0.000 0.000 0.324 3526 c C 0.153 174.429 174.090 0.309 0.000 1.240 3526 c CA -0.515 55.928 56.329 0.191 0.000 1.632 3526 c CB 0.152 42.753 42.510 0.152 0.000 2.241 3526 c HN 1.047 nan 8.230 nan 0.000 0.499 3527 V N -0.377 119.696 119.914 0.264 0.000 3.012 3527 V HA 0.607 4.727 4.120 -0.000 0.000 0.307 3527 V C -1.285 174.695 176.094 -0.189 0.000 1.166 3527 V CA -0.411 61.932 62.300 0.072 0.000 0.974 3527 V CB 2.016 33.844 31.823 0.009 0.000 1.040 3527 V HN 0.761 nan 8.190 nan 0.000 0.428 3528 D N 2.975 123.053 120.400 -0.536 0.000 2.396 3528 D HA 0.319 4.959 4.640 -0.000 0.000 0.225 3528 D C 1.217 177.345 176.300 -0.287 0.000 1.121 3528 D CA 0.460 54.114 54.000 -0.576 0.000 0.853 3528 D CB 1.745 41.989 40.800 -0.927 0.000 1.043 3528 D HN 0.965 nan 8.370 nan 0.000 0.500 3529 T N 0.841 115.302 114.554 -0.154 0.000 3.169 3529 T HA 0.165 4.515 4.350 -0.000 0.000 0.250 3529 T C 1.017 175.702 174.700 -0.025 0.000 1.111 3529 T CA -0.304 61.750 62.100 -0.077 0.000 1.010 3529 T CB 0.040 68.885 68.868 -0.038 0.000 0.984 3529 T HN 0.178 nan 8.240 nan 0.000 0.537 3530 R N 1.241 121.737 120.500 -0.007 0.000 2.694 3530 R HA 0.485 4.825 4.340 -0.000 0.000 0.268 3530 R C -0.304 176.125 176.300 0.216 0.000 1.061 3530 R CA -0.123 56.051 56.100 0.125 0.000 1.133 3530 R CB 0.462 30.911 30.300 0.248 0.000 1.020 3530 R HN 0.128 nan 8.270 nan 0.000 0.475 3531 S N -0.319 115.520 115.700 0.233 0.000 2.482 3531 S HA 0.738 5.208 4.470 -0.000 0.000 0.303 3531 S C -0.400 174.329 174.600 0.216 0.000 1.091 3531 S CA -0.620 57.721 58.200 0.235 0.000 1.057 3531 S CB 2.090 65.349 63.200 0.097 0.000 1.031 3531 S HN 0.776 nan 8.310 nan 0.000 0.485 3532 G N 2.384 111.354 108.800 0.283 0.000 2.608 3532 G HA2 0.440 4.400 3.960 -0.000 0.000 0.291 3532 G HA3 0.440 4.400 3.960 -0.000 0.000 0.291 3532 G C -1.712 173.120 174.900 -0.114 0.000 1.425 3532 G CA -0.798 44.172 45.100 -0.217 0.000 0.787 3532 G HN 0.520 nan 8.290 nan 0.000 0.484 3533 N N -1.352 117.161 118.700 -0.311 0.000 2.463 3533 N HA 0.503 5.243 4.740 -0.000 0.000 0.270 3533 N C -0.822 174.495 175.510 -0.321 0.000 1.205 3533 N CA -0.171 52.710 53.050 -0.282 0.000 0.974 3533 N CB 1.700 39.967 38.487 -0.367 0.000 1.197 3533 N HN 0.538 nan 8.380 nan 0.000 0.504 3534 c N 1.473 119.813 118.600 -0.434 0.000 2.411 3534 c HA 0.646 5.216 4.570 -0.000 0.000 0.330 3534 c C -1.163 172.512 174.090 -0.692 0.000 1.224 3534 c CA -0.469 55.691 56.329 -0.282 0.000 1.770 3534 c CB -0.908 41.554 42.510 -0.079 0.000 2.297 3534 c HN 0.587 nan 8.230 nan 0.000 0.507 3535 Y N 3.624 123.961 120.300 0.062 0.000 2.536 3535 Y HA 0.499 5.049 4.550 -0.000 0.000 0.347 3535 Y C 0.398 176.320 175.900 0.037 0.000 1.000 3535 Y CA -0.836 57.283 58.100 0.032 0.000 1.051 3535 Y CB 1.360 39.832 38.460 0.020 0.000 1.259 3535 Y HN 0.494 nan 8.280 nan 0.000 0.468 3536 L N 0.609 121.928 121.223 0.161 0.000 2.357 3536 L HA 0.303 4.643 4.340 -0.000 0.000 0.211 3536 L C -0.395 176.538 176.870 0.106 0.000 1.075 3536 L CA 1.264 56.166 54.840 0.103 0.000 0.830 3536 L CB 0.031 42.130 42.059 0.067 0.000 0.996 3536 L HN 0.575 nan 8.230 nan 0.000 0.467 3537 D N -1.283 119.189 120.400 0.120 0.000 2.252 3537 D HA 0.421 5.061 4.640 -0.000 0.000 0.245 3537 D C 0.102 176.439 176.300 0.062 0.000 1.009 3537 D CA 0.001 54.049 54.000 0.079 0.000 0.870 3537 D CB 2.432 43.266 40.800 0.058 0.000 1.251 3537 D HN 0.026 nan 8.370 nan 0.000 0.460 3538 I N 1.616 122.211 120.570 0.041 0.000 3.804 3538 I HA -0.034 4.136 4.170 -0.000 0.000 0.349 3538 I C 1.640 177.769 176.117 0.018 0.000 1.277 3538 I CA -0.094 61.218 61.300 0.020 0.000 1.018 3538 I CB 0.100 38.120 38.000 0.034 0.000 2.218 3538 I HN 0.248 nan 8.210 nan 0.000 0.750 3539 R N 2.035 122.549 120.500 0.022 0.000 2.139 3539 R HA -0.044 4.296 4.340 -0.000 0.000 0.243 3539 R C -1.619 174.688 176.300 0.011 0.000 1.145 3539 R CA 1.057 57.169 56.100 0.019 0.000 0.976 3539 R CB -2.092 28.221 30.300 0.021 0.000 0.866 3539 R HN 0.266 nan 8.270 nan 0.000 0.449 3540 P HA 0.092 nan 4.420 nan 0.000 0.260 3540 P C -0.782 176.516 177.300 -0.003 0.000 1.651 3540 P CA -0.148 62.951 63.100 -0.001 0.000 1.139 3540 P CB 0.174 31.870 31.700 -0.007 0.000 1.756 3541 R N 2.197 122.699 120.500 0.002 0.000 2.537 3541 R HA 0.434 4.773 4.340 -0.000 0.000 0.281 3541 R C 0.469 176.768 176.300 -0.002 0.000 0.988 3541 R CA 0.439 56.540 56.100 0.002 0.000 1.077 3541 R CB -0.900 29.403 30.300 0.006 0.000 0.932 3541 R HN 0.544 nan 8.270 nan 0.000 0.409 3542 G N 0.833 109.631 108.800 -0.004 0.000 2.302 3542 G HA2 0.146 4.106 3.960 -0.000 0.000 0.264 3542 G HA3 0.146 4.106 3.960 -0.000 0.000 0.264 3542 G C -1.729 173.164 174.900 -0.012 0.000 1.335 3542 G CA -0.370 44.726 45.100 -0.007 0.000 0.982 3542 G HN 0.771 nan 8.290 nan 0.000 0.473 3543 D N -1.235 119.156 120.400 -0.015 0.000 10.981 3543 D HA -0.120 4.520 4.640 -0.000 0.000 0.357 3543 D C -0.186 176.103 176.300 -0.018 0.000 3.119 3543 D CA 1.389 55.377 54.000 -0.020 0.000 2.642 3543 D CB 0.077 40.859 40.800 -0.031 0.000 1.160 3543 D HN 0.730 nan 8.370 nan 0.000 0.934 3544 N N 1.538 120.227 118.700 -0.018 0.000 2.706 3544 N HA 0.450 5.190 4.740 -0.000 0.000 0.240 3544 N C 0.645 176.142 175.510 -0.022 0.000 1.039 3544 N CA 0.443 53.483 53.050 -0.015 0.000 0.888 3544 N CB 0.562 39.042 38.487 -0.011 0.000 1.128 3544 N HN 0.772 nan 8.380 nan 0.000 0.512 3545 G N 2.539 111.323 108.800 -0.027 0.000 2.380 3545 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.197 3545 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.197 3545 G C -0.352 174.514 174.900 -0.058 0.000 1.001 3545 G CA 0.053 45.130 45.100 -0.037 0.000 0.668 3545 G HN 0.618 nan 8.290 nan 0.000 0.483 3546 D N 0.245 120.609 120.400 -0.060 0.000 2.934 3546 D HA 0.403 5.043 4.640 -0.000 0.000 0.249 3546 D C 1.433 177.689 176.300 -0.074 0.000 1.293 3546 D CA 0.573 54.520 54.000 -0.088 0.000 0.812 3546 D CB 0.066 40.807 40.800 -0.099 0.000 1.439 3546 D HN -0.028 nan 8.370 nan 0.000 0.555 3547 T N 0.618 115.138 114.554 -0.058 0.000 2.592 3547 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 3547 T C 1.205 175.877 174.700 -0.046 0.000 1.060 3547 T CA 2.100 64.177 62.100 -0.038 0.000 1.167 3547 T CB 0.016 68.873 68.868 -0.019 0.000 0.863 3547 T HN 0.648 nan 8.240 nan 0.000 0.431 3548 A N -1.019 121.760 122.820 -0.069 0.000 2.331 3548 A HA 0.354 4.674 4.320 -0.000 0.000 0.222 3548 A C 0.117 177.641 177.584 -0.101 0.000 2.613 3548 A CA -0.844 51.151 52.037 -0.069 0.000 1.791 3548 A CB -0.555 18.427 19.000 -0.030 0.000 0.519 3548 A HN 0.417 nan 8.150 nan 0.000 0.763 3549 c N 2.908 121.382 118.600 -0.210 0.000 2.648 3549 c HA 0.561 5.130 4.570 -0.000 0.000 0.406 3549 c C 1.114 175.010 174.090 -0.323 0.000 1.406 3549 c CA 1.230 57.326 56.329 -0.388 0.000 1.610 3549 c CB -1.571 40.376 42.510 -0.937 0.000 2.451 3549 c HN 0.913 nan 8.230 nan 0.000 0.608 3550 S N 2.566 118.242 115.700 -0.040 0.000 2.625 3550 S HA 0.610 5.080 4.470 -0.000 0.000 0.271 3550 S C -0.908 173.815 174.600 0.206 0.000 1.161 3550 S CA -0.995 57.253 58.200 0.081 0.000 0.820 3550 S CB 0.664 63.879 63.200 0.024 0.000 1.137 3550 S HN 0.826 nan 8.310 nan 0.000 0.470 3551 N N 0.438 119.234 118.700 0.160 0.000 2.522 3551 N HA -0.155 4.585 4.740 -0.000 0.000 0.281 3551 N C -0.797 174.784 175.510 0.117 0.000 1.267 3551 N CA 0.794 53.911 53.050 0.112 0.000 0.675 3551 N CB -0.680 37.856 38.487 0.082 0.000 0.890 3551 N HN 0.846 nan 8.380 nan 0.000 0.542 3552 E N 2.298 122.547 120.200 0.083 0.000 2.344 3552 E HA 0.175 4.525 4.350 -0.000 0.000 0.270 3552 E C 1.007 177.544 176.600 -0.104 0.000 1.021 3552 E CA -0.226 56.120 56.400 -0.089 0.000 0.887 3552 E CB 0.574 30.222 29.700 -0.087 0.000 0.997 3552 E HN 0.611 nan 8.360 nan 0.000 0.429 3553 I N 0.945 121.418 120.570 -0.162 0.000 4.227 3553 I HA 0.488 4.658 4.170 -0.000 0.000 0.334 3553 I C 0.503 176.541 176.117 -0.132 0.000 1.341 3553 I CA -0.420 60.809 61.300 -0.117 0.000 1.123 3553 I CB 0.969 38.912 38.000 -0.094 0.000 1.097 3553 I HN 0.399 nan 8.210 nan 0.000 0.399 3554 G N 1.065 109.762 108.800 -0.172 0.000 2.732 3554 G HA2 0.567 4.527 3.960 -0.000 0.000 0.296 3554 G HA3 0.567 4.527 3.960 -0.000 0.000 0.296 3554 G C -1.658 173.155 174.900 -0.144 0.000 1.448 3554 G CA -0.382 44.638 45.100 -0.133 0.000 0.911 3554 G HN -0.110 nan 8.290 nan 0.000 0.528 3555 V N 0.694 120.554 119.914 -0.091 0.000 2.495 3555 V HA 0.718 4.838 4.120 -0.000 0.000 0.298 3555 V C 1.104 177.178 176.094 -0.032 0.000 1.031 3555 V CA 0.437 62.693 62.300 -0.074 0.000 0.871 3555 V CB 1.149 32.938 31.823 -0.057 0.000 0.988 3555 V HN 2.154 nan 8.190 nan 0.000 0.432 3556 G N 3.778 112.569 108.800 -0.015 0.000 2.372 3556 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.297 3556 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.297 3556 G C -0.158 174.781 174.900 0.065 0.000 1.005 3556 G CA 0.519 45.635 45.100 0.027 0.000 1.173 3556 G HN 1.459 nan 8.290 nan 0.000 0.511 3557 V N -2.244 117.751 119.914 0.134 0.000 3.019 3557 V HA 0.957 5.077 4.120 -0.000 0.000 0.317 3557 V C 0.770 176.972 176.094 0.180 0.000 1.094 3557 V CA -0.285 62.079 62.300 0.107 0.000 1.000 3557 V CB 1.695 33.546 31.823 0.046 0.000 1.060 3557 V HN 1.452 nan 8.190 nan 0.000 0.443 3558 S N 0.740 116.431 115.700 -0.015 0.000 2.585 3558 S HA 0.235 4.705 4.470 -0.000 0.000 0.273 3558 S C 0.878 175.156 174.600 -0.536 0.000 1.339 3558 S CA 0.267 58.359 58.200 -0.180 0.000 1.028 3558 S CB 0.873 63.957 63.200 -0.193 0.000 0.906 3558 S HN 1.025 nan 8.310 nan 0.000 0.528 3559 K N 1.123 120.883 120.400 -1.065 0.000 2.147 3559 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 3559 K C 2.073 178.236 176.600 -0.727 0.000 1.049 3559 K CA 1.217 56.579 56.287 -1.542 0.000 0.936 3559 K CB -0.727 30.753 32.500 -1.701 0.000 0.722 3559 K HN 0.789 nan 8.250 nan 0.000 0.446 3560 A N 0.371 122.889 122.820 -0.503 0.000 1.897 3560 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 3560 A C 2.126 179.553 177.584 -0.261 0.000 1.181 3560 A CA 1.652 53.491 52.037 -0.330 0.000 0.620 3560 A CB -0.480 18.373 19.000 -0.245 0.000 0.821 3560 A HN 0.320 nan 8.150 nan 0.000 0.443 3561 S N -0.929 114.627 115.700 -0.241 0.000 2.359 3561 S HA -0.242 4.228 4.470 -0.000 0.000 0.224 3561 S C 2.088 176.589 174.600 -0.165 0.000 1.035 3561 S CA 1.458 59.555 58.200 -0.172 0.000 1.018 3561 S CB -0.905 62.214 63.200 -0.136 0.000 0.876 3561 S HN 0.791 nan 8.310 nan 0.000 0.448 3562 c N 0.936 119.423 118.600 -0.188 0.000 2.473 3562 c HA -0.060 4.510 4.570 -0.000 0.000 0.279 3562 c C 2.896 176.927 174.090 -0.098 0.000 1.250 3562 c CA 0.811 57.071 56.329 -0.114 0.000 1.713 3562 c CB -1.478 41.007 42.510 -0.041 0.000 2.066 3562 c HN 0.695 nan 8.230 nan 0.000 0.474 3563 c N 0.284 118.791 118.600 -0.154 0.000 2.468 3563 c HA 0.076 4.646 4.570 -0.000 0.000 0.277 3563 c C 2.324 176.337 174.090 -0.128 0.000 1.400 3563 c CA 0.561 56.827 56.329 -0.105 0.000 1.770 3563 c CB -1.770 40.658 42.510 -0.137 0.000 1.905 3563 c HN 0.791 nan 8.230 nan 0.000 0.519 3564 c N 0.373 118.857 118.600 -0.192 0.000 2.524 3564 c HA 0.225 4.795 4.570 -0.000 0.000 0.301 3564 c C 1.713 175.762 174.090 -0.068 0.000 1.296 3564 c CA 0.246 56.467 56.329 -0.180 0.000 1.683 3564 c CB -2.323 40.064 42.510 -0.206 0.000 1.764 3564 c HN 0.702 nan 8.230 nan 0.000 0.597 3565 S N -0.338 115.330 115.700 -0.054 0.000 4.094 3565 S HA 0.504 4.974 4.470 -0.000 0.000 0.236 3565 S C 0.490 175.096 174.600 0.010 0.000 1.056 3565 S CA -0.255 57.916 58.200 -0.048 0.000 1.564 3565 S CB 0.084 63.219 63.200 -0.109 0.000 1.097 3565 S HN 0.310 nan 8.310 nan 0.000 0.734 3566 L N 1.655 122.874 121.223 -0.006 0.000 2.628 3566 L HA 0.369 4.709 4.340 -0.000 0.000 0.229 3566 L C 1.239 178.127 176.870 0.031 0.000 1.137 3566 L CA -0.235 54.626 54.840 0.034 0.000 0.909 3566 L CB -0.518 41.569 42.059 0.047 0.000 1.137 3566 L HN 0.590 nan 8.230 nan 0.000 0.470 3567 G N -0.081 108.729 108.800 0.016 0.000 2.554 3567 G HA2 0.082 4.042 3.960 -0.000 0.000 0.238 3567 G HA3 0.082 4.042 3.960 -0.000 0.000 0.238 3567 G C 0.694 175.642 174.900 0.080 0.000 1.259 3567 G CA -0.155 44.969 45.100 0.041 0.000 0.843 3567 G HN 0.038 nan 8.290 nan 0.000 0.582 3568 K N -0.279 120.186 120.400 0.108 0.000 2.450 3568 K HA 0.453 4.773 4.320 -0.000 0.000 0.206 3568 K C 0.401 177.090 176.600 0.148 0.000 1.148 3568 K CA 0.477 56.834 56.287 0.117 0.000 1.014 3568 K CB 1.334 33.894 32.500 0.100 0.000 0.966 3568 K HN 0.691 nan 8.250 nan 0.000 0.566 3569 A N 0.219 123.163 122.820 0.207 0.000 2.605 3569 A HA 0.613 4.933 4.320 -0.000 0.000 0.294 3569 A C -2.308 175.532 177.584 0.427 0.000 1.062 3569 A CA -0.715 51.481 52.037 0.265 0.000 0.682 3569 A CB 0.967 20.093 19.000 0.209 0.000 1.278 3569 A HN 0.180 nan 8.150 nan 0.000 0.410 3570 W N 1.166 122.574 121.300 0.180 0.000 3.107 3570 W HA 0.581 5.241 4.660 -0.000 0.000 0.331 3570 W C 0.336 176.967 176.519 0.187 0.000 1.204 3570 W CA 0.878 58.332 57.345 0.181 0.000 1.184 3570 W CB 1.560 31.053 29.460 0.055 0.000 1.421 3570 W HN 2.373 nan 8.180 nan 0.000 0.544 3571 G N 1.636 109.876 108.800 -0.934 0.000 2.760 3571 G HA2 0.309 4.269 3.960 -0.000 0.000 0.246 3571 G HA3 0.309 4.269 3.960 -0.000 0.000 0.246 3571 G C -0.474 174.219 174.900 -0.345 0.000 1.359 3571 G CA -0.126 44.337 45.100 -1.062 0.000 0.861 3571 G HN 1.684 nan 8.290 nan 0.000 0.541 3572 T N -0.674 113.671 114.554 -0.348 0.000 3.187 3572 T HA 0.621 4.971 4.350 -0.000 0.000 0.328 3572 T C -1.735 172.860 174.700 -0.174 0.000 0.951 3572 T CA -0.439 61.545 62.100 -0.193 0.000 1.049 3572 T CB 1.393 70.187 68.868 -0.122 0.000 1.015 3572 T HN 0.762 nan 8.240 nan 0.000 0.461 3573 P HA 0.212 nan 4.420 nan 0.000 0.271 3573 P C 0.491 177.696 177.300 -0.157 0.000 1.228 3573 P CA -0.630 62.393 63.100 -0.129 0.000 0.797 3573 P CB 0.242 31.892 31.700 -0.083 0.000 0.914 3574 c N 0.290 118.803 118.600 -0.146 0.000 2.633 3574 c HA 0.315 4.885 4.570 -0.000 0.000 0.345 3574 c C 0.306 174.378 174.090 -0.031 0.000 1.384 3574 c CA 0.146 56.393 56.329 -0.137 0.000 2.418 3574 c CB -0.573 41.839 42.510 -0.163 0.000 2.425 3574 c HN 0.716 nan 8.230 nan 0.000 0.705 3575 E N 2.589 122.820 120.200 0.051 0.000 2.651 3575 E HA 0.157 4.507 4.350 -0.000 0.000 0.360 3575 E C -0.972 175.727 176.600 0.166 0.000 0.932 3575 E CA -0.118 56.359 56.400 0.128 0.000 0.761 3575 E CB 0.616 30.452 29.700 0.227 0.000 1.462 3575 E HN 0.841 nan 8.360 nan 0.000 0.392 3576 M N 2.754 122.423 119.600 0.115 0.000 2.252 3576 M HA 0.144 4.624 4.480 -0.000 0.000 0.329 3576 M C -0.161 176.220 176.300 0.135 0.000 1.101 3576 M CA 0.240 55.609 55.300 0.116 0.000 1.117 3576 M CB 0.351 33.000 32.600 0.081 0.000 1.563 3576 M HN 0.591 nan 8.290 nan 0.000 0.445 3577 c N 4.864 123.545 118.600 0.135 0.000 2.500 3577 c HA 0.532 5.102 4.570 -0.000 0.000 0.367 3577 c C -1.585 172.580 174.090 0.126 0.000 1.283 3577 c CA -0.900 55.502 56.329 0.123 0.000 2.456 3577 c CB 0.012 42.593 42.510 0.118 0.000 2.457 3577 c HN 0.626 nan 8.230 nan 0.000 0.632 3578 P HA 0.374 nan 4.420 nan 0.000 0.276 3578 P C -0.927 176.504 177.300 0.218 0.000 1.252 3578 P CA -0.042 63.160 63.100 0.170 0.000 0.802 3578 P CB 0.690 32.501 31.700 0.184 0.000 1.035 3579 A N 1.208 124.108 122.820 0.133 0.000 2.351 3579 A HA 0.326 4.646 4.320 -0.000 0.000 0.257 3579 A C 0.660 178.190 177.584 -0.089 0.000 1.087 3579 A CA -0.544 51.520 52.037 0.044 0.000 0.798 3579 A CB -0.085 18.921 19.000 0.009 0.000 1.033 3579 A HN 0.451 nan 8.150 nan 0.000 0.488 3580 V N 1.451 121.175 119.914 -0.317 0.000 2.157 3580 V HA 0.331 4.451 4.120 -0.000 0.000 0.241 3580 V C 0.475 176.319 176.094 -0.417 0.000 1.349 3580 V CA 0.470 62.294 62.300 -0.793 0.000 1.319 3580 V CB -1.781 29.651 31.823 -0.652 0.000 1.421 3580 V HN 1.086 nan 8.190 nan 0.000 0.501 3581 N N 1.983 120.518 118.700 -0.274 0.000 2.500 3581 N HA -0.113 4.627 4.740 -0.000 0.000 0.306 3581 N C 0.594 176.088 175.510 -0.026 0.000 0.811 3581 N CA 0.540 53.521 53.050 -0.116 0.000 1.146 3581 N CB -0.159 38.278 38.487 -0.084 0.000 2.366 3581 N HN 0.739 nan 8.380 nan 0.000 1.226 3582 T N 1.098 115.655 114.554 0.005 0.000 2.908 3582 T HA 0.141 4.491 4.350 -0.000 0.000 0.325 3582 T C 1.633 176.379 174.700 0.077 0.000 1.092 3582 T CA 0.861 62.988 62.100 0.044 0.000 1.125 3582 T CB 0.793 69.698 68.868 0.063 0.000 1.016 3582 T HN 0.461 nan 8.240 nan 0.000 0.550 3583 S N 1.095 116.829 115.700 0.055 0.000 2.419 3583 S HA -0.150 4.320 4.470 -0.000 0.000 0.233 3583 S C 1.601 176.243 174.600 0.070 0.000 1.016 3583 S CA 1.009 59.240 58.200 0.052 0.000 0.974 3583 S CB -0.607 62.606 63.200 0.021 0.000 0.786 3583 S HN 0.812 nan 8.310 nan 0.000 0.492 3584 E N 0.991 121.239 120.200 0.080 0.000 2.070 3584 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 3584 E C 1.672 178.343 176.600 0.117 0.000 1.004 3584 E CA 1.682 58.133 56.400 0.087 0.000 0.805 3584 E CB -0.781 28.976 29.700 0.096 0.000 0.744 3584 E HN 0.759 nan 8.360 nan 0.000 0.451 3585 Y N 1.321 121.637 120.300 0.026 0.000 2.089 3585 Y HA -0.307 4.243 4.550 0.000 0.000 0.282 3585 Y C 2.320 178.236 175.900 0.027 0.000 1.139 3585 Y CA 2.271 60.387 58.100 0.028 0.000 1.123 3585 Y CB -0.318 38.155 38.460 0.022 0.000 0.980 3585 Y HN -0.068 nan 8.280 nan 0.000 0.493 3586 K N 0.563 121.133 120.400 0.284 0.000 2.059 3586 K HA -0.210 4.110 4.320 -0.000 0.000 0.212 3586 K C 1.729 178.365 176.600 0.060 0.000 1.050 3586 K CA 2.303 58.690 56.287 0.166 0.000 0.927 3586 K CB -0.798 31.765 32.500 0.103 0.000 0.714 3586 K HN 0.393 nan 8.250 nan 0.000 0.447 3587 I N 0.572 121.157 120.570 0.025 0.000 2.142 3587 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 3587 I C 2.313 178.446 176.117 0.028 0.000 1.078 3587 I CA 1.060 62.337 61.300 -0.038 0.000 1.343 3587 I CB -1.329 36.602 38.000 -0.115 0.000 1.046 3587 I HN 0.268 nan 8.210 nan 0.000 0.405 3588 L N 0.974 122.231 121.223 0.057 0.000 2.017 3588 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 3588 L C 1.334 178.153 176.870 -0.085 0.000 1.073 3588 L CA 1.741 56.615 54.840 0.055 0.000 0.745 3588 L CB -0.348 41.667 42.059 -0.072 0.000 0.894 3588 L HN 0.301 nan 8.230 nan 0.000 0.432 3589 c N 1.739 120.220 118.600 -0.199 0.000 2.626 3589 c HA 0.352 4.922 4.570 -0.000 0.000 0.356 3589 c C -1.042 173.044 174.090 -0.006 0.000 1.398 3589 c CA -0.927 55.289 56.329 -0.188 0.000 1.678 3589 c CB -0.659 41.540 42.510 -0.518 0.000 2.430 3589 c HN 0.418 nan 8.230 nan 0.000 0.561 3590 P HA -0.089 nan 4.420 nan 0.000 0.223 3590 P C 1.253 178.567 177.300 0.024 0.000 1.144 3590 P CA 1.557 64.673 63.100 0.026 0.000 0.783 3590 P CB 0.216 31.924 31.700 0.014 0.000 0.771 3591 G N -1.170 107.649 108.800 0.031 0.000 3.189 3591 G HA2 0.422 4.382 3.960 -0.000 0.000 0.225 3591 G HA3 0.422 4.382 3.960 -0.000 0.000 0.225 3591 G C 0.673 175.634 174.900 0.101 0.000 1.159 3591 G CA 0.300 45.400 45.100 0.001 0.000 0.763 3591 G HN 0.594 nan 8.290 nan 0.000 0.549 3592 G N 0.065 108.967 108.800 0.169 0.000 2.814 3592 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.677 3592 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.677 3592 G C -0.172 174.927 174.900 0.331 0.000 1.429 3592 G CA -0.154 45.107 45.100 0.268 0.000 0.868 3592 G HN 0.603 nan 8.290 nan 0.000 0.553 3593 E N 0.435 120.838 120.200 0.338 0.000 2.502 3593 E HA 0.364 4.714 4.350 -0.000 0.000 0.261 3593 E C 1.552 178.186 176.600 0.057 0.000 0.974 3593 E CA 1.373 57.916 56.400 0.238 0.000 0.936 3593 E CB -0.268 29.556 29.700 0.206 0.000 0.926 3593 E HN 2.368 nan 8.360 nan 0.000 0.459 3594 G N 3.229 111.956 108.800 -0.121 0.000 2.195 3594 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.224 3594 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.224 3594 G C -0.276 174.107 174.900 -0.861 0.000 0.990 3594 G CA 0.087 44.877 45.100 -0.517 0.000 0.639 3594 G HN 0.455 nan 8.290 nan 0.000 0.514 3595 F N -0.263 119.626 119.950 -0.101 0.000 2.650 3595 F HA 0.924 5.451 4.527 -0.000 0.000 0.320 3595 F C 0.212 175.951 175.800 -0.102 0.000 1.091 3595 F CA -1.113 56.814 58.000 -0.120 0.000 0.962 3595 F CB 1.717 40.635 39.000 -0.136 0.000 1.363 3595 F HN 0.320 nan 8.300 nan 0.000 0.482 3596 R N -0.667 119.905 120.500 0.120 0.000 2.643 3596 R HA 0.612 4.952 4.340 -0.000 0.000 0.269 3596 R C -3.596 172.723 176.300 0.031 0.000 1.037 3596 R CA -2.357 53.757 56.100 0.023 0.000 0.894 3596 R CB 0.502 30.774 30.300 -0.046 0.000 1.238 3596 R HN 0.143 nan 8.270 nan 0.000 0.459 3597 P HA 0.048 nan 4.420 nan 0.000 0.267 3597 P C -0.679 176.628 177.300 0.011 0.000 1.209 3597 P CA -0.190 62.921 63.100 0.019 0.000 0.763 3597 P CB 0.518 32.234 31.700 0.026 0.000 0.816 3598 N N 5.653 124.366 118.700 0.022 0.000 2.357 3598 N HA -0.057 4.683 4.740 -0.000 0.000 0.257 3598 N C -1.452 174.063 175.510 0.009 0.000 1.250 3598 N CA -0.914 52.147 53.050 0.018 0.000 0.862 3598 N CB 0.450 38.953 38.487 0.027 0.000 1.066 3598 N HN 0.175 nan 8.380 nan 0.000 0.468 3599 P HA -0.105 nan 4.420 nan 0.000 0.217 3599 P C 1.027 178.329 177.300 0.004 0.000 1.148 3599 P CA 1.313 64.408 63.100 -0.008 0.000 0.828 3599 P CB 0.320 32.011 31.700 -0.015 0.000 0.783 3600 I N -2.166 118.410 120.570 0.009 0.000 2.947 3600 I HA -0.051 4.119 4.170 -0.000 0.000 0.263 3600 I C 2.039 178.167 176.117 0.019 0.000 1.130 3600 I CA 1.632 62.940 61.300 0.013 0.000 1.448 3600 I CB -0.758 37.249 38.000 0.011 0.000 1.222 3600 I HN -0.012 nan 8.210 nan 0.000 0.453 3601 T N -2.074 112.493 114.554 0.021 0.000 3.065 3601 T HA 0.120 4.470 4.350 -0.000 0.000 0.252 3601 T C 1.109 175.827 174.700 0.030 0.000 1.099 3601 T CA 0.349 62.464 62.100 0.025 0.000 1.063 3601 T CB 0.255 69.138 68.868 0.025 0.000 0.948 3601 T HN 0.066 nan 8.240 nan 0.000 0.506 3602 V N 0.335 120.267 119.914 0.029 0.000 3.191 3602 V HA -0.194 3.926 4.120 -0.000 0.000 0.181 3602 V C 0.523 176.634 176.094 0.028 0.000 0.444 3602 V CA 0.814 63.134 62.300 0.033 0.000 1.114 3602 V CB -2.658 29.191 31.823 0.043 0.000 1.275 3602 V HN 0.692 nan 8.190 nan 0.000 1.153 3603 I N 0.955 121.541 120.570 0.027 0.000 2.441 3603 I HA 0.269 4.439 4.170 -0.000 0.000 0.287 3603 I C 0.764 176.896 176.117 0.025 0.000 1.049 3603 I CA -0.341 60.973 61.300 0.024 0.000 1.381 3603 I CB 0.955 38.972 38.000 0.029 0.000 1.409 3603 I HN 0.152 nan 8.210 nan 0.000 0.523 3604 L N 6.581 127.807 121.223 0.006 0.000 2.543 3604 L HA 0.049 4.389 4.340 -0.000 0.000 0.285 3604 L C 0.208 177.106 176.870 0.046 0.000 1.236 3604 L CA 0.885 55.721 54.840 -0.007 0.000 0.871 3604 L CB 0.037 42.032 42.059 -0.106 0.000 1.121 3604 L HN 0.669 nan 8.230 nan 0.000 0.501 3605 E N 0.859 121.125 120.200 0.110 0.000 2.366 3605 E HA 0.139 4.489 4.350 -0.000 0.000 0.278 3605 E C -1.472 175.308 176.600 0.300 0.000 0.923 3605 E CA -0.874 55.640 56.400 0.190 0.000 0.761 3605 E CB 2.262 32.035 29.700 0.122 0.000 1.231 3605 E HN 0.539 nan 8.360 nan 0.000 0.443 3606 D N 1.818 122.391 120.400 0.288 0.000 2.424 3606 D HA 0.077 4.717 4.640 -0.000 0.000 0.244 3606 D C -0.569 175.694 176.300 -0.062 0.000 1.134 3606 D CA 0.071 54.078 54.000 0.013 0.000 0.881 3606 D CB 0.556 41.319 40.800 -0.062 0.000 1.191 3606 D HN 0.268 nan 8.370 nan 0.000 0.445 3607 I N 3.352 123.802 120.570 -0.200 0.000 2.379 3607 I HA 0.041 4.211 4.170 -0.000 0.000 0.290 3607 I C 0.525 176.565 176.117 -0.128 0.000 1.063 3607 I CA -0.243 60.974 61.300 -0.139 0.000 1.351 3607 I CB 0.870 38.769 38.000 -0.168 0.000 1.410 3607 I HN 0.424 nan 8.210 nan 0.000 0.505 3608 D N 6.710 127.063 120.400 -0.079 0.000 2.545 3608 D HA 0.012 4.652 4.640 -0.000 0.000 0.227 3608 D C 1.130 177.363 176.300 -0.112 0.000 1.150 3608 D CA 0.081 54.045 54.000 -0.060 0.000 1.046 3608 D CB 0.448 41.233 40.800 -0.026 0.000 1.098 3608 D HN 0.457 nan 8.370 nan 0.000 0.502 3609 E N 0.440 120.530 120.200 -0.183 0.000 2.108 3609 E HA -0.237 4.113 4.350 -0.000 0.000 0.203 3609 E C 2.132 178.559 176.600 -0.289 0.000 1.022 3609 E CA 1.497 57.688 56.400 -0.348 0.000 0.823 3609 E CB -0.292 28.934 29.700 -0.791 0.000 0.744 3609 E HN 0.538 nan 8.360 nan 0.000 0.456 3610 c N 0.482 118.974 118.600 -0.180 0.000 2.401 3610 c HA -0.198 4.372 4.570 -0.000 0.000 0.276 3610 c C 2.509 176.549 174.090 -0.083 0.000 1.233 3610 c CA 1.136 57.406 56.329 -0.098 0.000 1.753 3610 c CB -0.950 41.556 42.510 -0.007 0.000 2.029 3610 c HN 0.490 nan 8.230 nan 0.000 0.478 3611 Q N -0.326 119.431 119.800 -0.071 0.000 2.245 3611 Q HA -0.076 4.264 4.340 -0.000 0.000 0.201 3611 Q C 1.781 177.742 176.000 -0.066 0.000 0.955 3611 Q CA 1.014 56.784 55.803 -0.055 0.000 0.870 3611 Q CB -0.034 28.683 28.738 -0.036 0.000 0.945 3611 Q HN 0.722 nan 8.270 nan 0.000 0.461 3612 E N -0.413 119.733 120.200 -0.090 0.000 2.465 3612 E HA 0.143 4.493 4.350 -0.000 0.000 0.209 3612 E C 0.153 176.690 176.600 -0.105 0.000 0.951 3612 E CA 0.080 56.429 56.400 -0.086 0.000 0.997 3612 E CB 0.857 30.509 29.700 -0.080 0.000 1.025 3612 E HN 0.146 nan 8.360 nan 0.000 0.500 3613 L N 1.923 123.059 121.223 -0.145 0.000 2.913 3613 L HA 0.244 4.583 4.340 -0.000 0.000 0.283 3613 L C -1.877 174.891 176.870 -0.170 0.000 1.336 3613 L CA -0.964 53.779 54.840 -0.162 0.000 0.815 3613 L CB 0.709 42.644 42.059 -0.205 0.000 1.188 3613 L HN -0.085 nan 8.230 nan 0.000 0.551 3614 P HA -0.207 nan 4.420 nan 0.000 0.218 3614 P C 1.556 178.806 177.300 -0.084 0.000 1.146 3614 P CA 1.566 64.607 63.100 -0.098 0.000 0.820 3614 P CB 0.206 31.865 31.700 -0.068 0.000 0.778 3615 G N 0.155 108.904 108.800 -0.086 0.000 2.564 3615 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 3615 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 3615 G C 1.469 176.338 174.900 -0.052 0.000 1.124 3615 G CA 0.083 45.145 45.100 -0.063 0.000 0.764 3615 G HN 0.288 nan 8.290 nan 0.000 0.550 3616 L N -0.724 120.446 121.223 -0.089 0.000 2.599 3616 L HA 0.213 4.553 4.340 -0.000 0.000 0.230 3616 L C 0.843 177.740 176.870 0.045 0.000 1.141 3616 L CA -0.074 54.729 54.840 -0.062 0.000 0.877 3616 L CB 0.252 42.162 42.059 -0.250 0.000 1.009 3616 L HN 0.284 nan 8.230 nan 0.000 0.447 3617 c N 1.298 119.915 118.600 0.027 0.000 3.482 3617 c HA 0.222 4.792 4.570 -0.000 0.000 0.208 3617 c C 0.232 174.334 174.090 0.020 0.000 1.306 3617 c CA -0.759 55.612 56.329 0.068 0.000 1.254 3617 c CB -0.258 42.319 42.510 0.111 0.000 1.832 3617 c HN 0.248 nan 8.230 nan 0.000 0.554 3618 Q N 1.074 120.878 119.800 0.007 0.000 2.263 3618 Q HA 0.321 4.661 4.340 -0.000 0.000 0.270 3618 Q C 1.305 177.283 176.000 -0.037 0.000 1.104 3618 Q CA 1.208 57.001 55.803 -0.018 0.000 0.909 3618 Q CB 0.809 29.537 28.738 -0.017 0.000 1.214 3618 Q HN 1.149 nan 8.270 nan 0.000 0.400 3619 G N 2.343 111.111 108.800 -0.054 0.000 2.179 3619 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 3619 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 3619 G C 0.447 175.300 174.900 -0.078 0.000 0.977 3619 G CA -0.064 44.980 45.100 -0.094 0.000 0.641 3619 G HN 0.843 nan 8.290 nan 0.000 0.533 3620 G N -0.996 107.787 108.800 -0.029 0.000 2.887 3620 G HA2 0.601 4.561 3.960 -0.000 0.000 0.277 3620 G HA3 0.601 4.561 3.960 -0.000 0.000 0.277 3620 G C -0.705 174.203 174.900 0.013 0.000 1.346 3620 G CA -0.371 44.727 45.100 -0.002 0.000 1.058 3620 G HN 0.261 nan 8.290 nan 0.000 0.535 3621 K N -0.096 120.321 120.400 0.029 0.000 2.263 3621 K HA 0.359 4.678 4.320 -0.000 0.000 0.272 3621 K C -1.096 175.540 176.600 0.060 0.000 1.033 3621 K CA -0.466 55.842 56.287 0.035 0.000 0.884 3621 K CB 0.686 33.204 32.500 0.030 0.000 1.107 3621 K HN 0.381 nan 8.250 nan 0.000 0.460 3622 c N 6.806 125.447 118.600 0.068 0.000 2.295 3622 c HA 0.613 5.183 4.570 -0.000 0.000 0.331 3622 c C -0.118 174.033 174.090 0.103 0.000 1.280 3622 c CA -0.763 55.636 56.329 0.116 0.000 1.746 3622 c CB -0.780 41.791 42.510 0.102 0.000 2.328 3622 c HN 0.743 nan 8.230 nan 0.000 0.521 3623 I N 5.995 126.642 120.570 0.129 0.000 2.410 3623 I HA 0.275 4.445 4.170 -0.000 0.000 0.286 3623 I C -0.298 175.903 176.117 0.139 0.000 1.009 3623 I CA -0.238 61.120 61.300 0.097 0.000 1.111 3623 I CB 1.376 39.410 38.000 0.057 0.000 1.262 3623 I HN 0.689 nan 8.210 nan 0.000 0.443 3624 N N 4.300 123.074 118.700 0.123 0.000 2.513 3624 N HA 0.488 5.228 4.740 -0.000 0.000 0.274 3624 N C -0.621 174.958 175.510 0.115 0.000 1.189 3624 N CA 0.057 53.192 53.050 0.141 0.000 0.975 3624 N CB 1.126 39.666 38.487 0.089 0.000 1.157 3624 N HN 0.697 nan 8.380 nan 0.000 0.465 3625 T N -0.197 114.430 114.554 0.121 0.000 2.900 3625 T HA 0.324 4.673 4.350 -0.000 0.000 0.303 3625 T C -0.689 174.090 174.700 0.132 0.000 1.142 3625 T CA -0.808 61.365 62.100 0.122 0.000 1.007 3625 T CB 0.108 69.029 68.868 0.089 0.000 1.156 3625 T HN 0.314 nan 8.240 nan 0.000 0.490 3626 F N 2.628 122.604 119.950 0.043 0.000 2.504 3626 F HA 0.425 4.952 4.527 -0.000 0.000 0.365 3626 F C 1.484 177.306 175.800 0.037 0.000 1.140 3626 F CA 1.393 59.440 58.000 0.078 0.000 1.077 3626 F CB -0.675 38.403 39.000 0.130 0.000 1.106 3626 F HN 1.237 nan 8.300 nan 0.000 0.578 3627 G N 2.458 110.921 108.800 -0.562 0.000 2.213 3627 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.226 3627 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.226 3627 G C 0.248 174.920 174.900 -0.381 0.000 0.992 3627 G CA 0.146 44.801 45.100 -0.743 0.000 0.632 3627 G HN 1.054 nan 8.290 nan 0.000 0.511 3628 S N -1.467 114.138 115.700 -0.158 0.000 3.407 3628 S HA 0.878 5.348 4.470 -0.000 0.000 0.315 3628 S C -1.284 173.438 174.600 0.203 0.000 1.211 3628 S CA 0.652 58.865 58.200 0.022 0.000 1.148 3628 S CB 0.596 63.771 63.200 -0.043 0.000 1.511 3628 S HN 1.889 nan 8.310 nan 0.000 0.604 3629 F N -0.003 119.914 119.950 -0.055 0.000 2.829 3629 F HA 0.649 5.176 4.527 -0.000 0.000 0.319 3629 F C -1.882 173.909 175.800 -0.015 0.000 1.153 3629 F CA -0.952 57.029 58.000 -0.031 0.000 0.912 3629 F CB 0.850 39.826 39.000 -0.039 0.000 1.292 3629 F HN 0.532 nan 8.300 nan 0.000 0.447 3630 Q N 1.165 120.838 119.800 -0.212 0.000 2.387 3630 Q HA 0.641 4.981 4.340 -0.000 0.000 0.273 3630 Q C -1.742 174.234 176.000 -0.040 0.000 1.089 3630 Q CA -1.070 54.576 55.803 -0.262 0.000 0.824 3630 Q CB 2.826 31.503 28.738 -0.101 0.000 1.367 3630 Q HN 0.895 nan 8.270 nan 0.000 0.443 3631 c N 1.891 120.457 118.600 -0.056 0.000 2.446 3631 c HA 0.567 5.137 4.570 -0.000 0.000 0.329 3631 c C -1.176 172.936 174.090 0.036 0.000 1.166 3631 c CA -0.405 55.967 56.329 0.071 0.000 1.341 3631 c CB 0.600 43.203 42.510 0.155 0.000 1.970 3631 c HN 0.836 nan 8.230 nan 0.000 0.452 3632 R N 4.752 125.280 120.500 0.046 0.000 2.388 3632 R HA 0.482 4.822 4.340 -0.000 0.000 0.314 3632 R C -0.486 175.843 176.300 0.049 0.000 0.959 3632 R CA -0.364 55.763 56.100 0.045 0.000 0.851 3632 R CB 1.094 31.416 30.300 0.037 0.000 1.168 3632 R HN 0.804 nan 8.270 nan 0.000 0.472 3633 c N 4.471 123.108 118.600 0.062 0.000 2.689 3633 c HA 0.228 4.798 4.570 -0.000 0.000 0.409 3633 c C -1.178 172.946 174.090 0.057 0.000 1.293 3633 c CA -0.884 55.476 56.329 0.051 0.000 2.136 3633 c CB -0.214 42.333 42.510 0.063 0.000 2.719 3633 c HN 0.598 nan 8.230 nan 0.000 0.644 3634 P HA 0.141 nan 4.420 nan 0.000 0.274 3634 P C -0.442 176.929 177.300 0.120 0.000 1.246 3634 P CA -0.016 63.146 63.100 0.103 0.000 0.795 3634 P CB 0.165 31.928 31.700 0.106 0.000 1.006 3635 T N 0.822 115.415 114.554 0.064 0.000 2.905 3635 T HA 0.271 4.621 4.350 -0.000 0.000 0.299 3635 T C 1.412 176.000 174.700 -0.187 0.000 1.024 3635 T CA 1.661 63.749 62.100 -0.020 0.000 1.151 3635 T CB -0.526 68.339 68.868 -0.005 0.000 0.987 3635 T HN 0.851 nan 8.240 nan 0.000 0.535 3636 G N 2.091 110.687 108.800 -0.341 0.000 2.217 3636 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.246 3636 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.246 3636 G C -0.191 174.062 174.900 -1.077 0.000 0.990 3636 G CA -0.150 44.575 45.100 -0.625 0.000 0.627 3636 G HN 0.700 nan 8.290 nan 0.000 0.522 3637 Y N -0.826 119.019 120.300 -0.759 0.000 2.562 3637 Y HA 0.790 5.340 4.550 -0.000 0.000 0.343 3637 Y C -0.192 175.037 175.900 -1.119 0.000 1.025 3637 Y CA -1.435 56.218 58.100 -0.744 0.000 1.082 3637 Y CB 1.495 39.768 38.460 -0.312 0.000 1.264 3637 Y HN 0.113 nan 8.280 nan 0.000 0.478 3638 Y N 0.541 120.943 120.300 0.170 0.000 2.457 3638 Y HA 0.361 4.911 4.550 0.000 0.000 0.343 3638 Y C -0.510 175.438 175.900 0.080 0.000 0.994 3638 Y CA -1.373 56.784 58.100 0.095 0.000 1.031 3638 Y CB 1.464 39.957 38.460 0.055 0.000 1.246 3638 Y HN 0.481 nan 8.280 nan 0.000 0.449 3639 L N 4.124 125.468 121.223 0.201 0.000 2.534 3639 L HA 0.075 4.415 4.340 -0.000 0.000 0.271 3639 L C 0.318 177.257 176.870 0.115 0.000 1.178 3639 L CA 0.190 55.105 54.840 0.125 0.000 0.907 3639 L CB 0.263 42.382 42.059 0.100 0.000 1.164 3639 L HN 0.723 nan 8.230 nan 0.000 0.482 3640 N N 5.019 123.775 118.700 0.092 0.000 2.482 3640 N HA -0.028 4.712 4.740 -0.000 0.000 0.242 3640 N C 0.803 176.352 175.510 0.065 0.000 1.100 3640 N CA -0.221 52.875 53.050 0.077 0.000 0.946 3640 N CB 0.875 39.403 38.487 0.067 0.000 1.227 3640 N HN 0.637 nan 8.380 nan 0.000 0.508 3641 E N 2.247 122.483 120.200 0.060 0.000 2.208 3641 E HA -0.217 4.133 4.350 -0.000 0.000 0.202 3641 E C 0.230 176.862 176.600 0.054 0.000 1.014 3641 E CA 1.522 57.954 56.400 0.055 0.000 0.819 3641 E CB 0.285 30.010 29.700 0.041 0.000 0.735 3641 E HN 0.658 nan 8.360 nan 0.000 0.469 3642 D N -1.063 119.366 120.400 0.048 0.000 2.213 3642 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 3642 D C 2.025 178.352 176.300 0.046 0.000 0.961 3642 D CA 1.670 55.697 54.000 0.045 0.000 0.853 3642 D CB -0.192 40.631 40.800 0.039 0.000 0.967 3642 D HN 0.306 nan 8.370 nan 0.000 0.496 3643 T N -2.553 112.029 114.554 0.046 0.000 3.051 3643 T HA 0.079 4.429 4.350 -0.000 0.000 0.255 3643 T C 1.026 175.752 174.700 0.042 0.000 1.085 3643 T CA -0.144 61.981 62.100 0.042 0.000 1.109 3643 T CB 0.464 69.354 68.868 0.038 0.000 0.921 3643 T HN -0.161 nan 8.240 nan 0.000 0.488 3644 R N -0.018 120.513 120.500 0.053 0.000 3.656 3644 R HA -0.092 4.248 4.340 -0.000 0.000 0.297 3644 R C -1.083 175.244 176.300 0.045 0.000 1.166 3644 R CA 0.325 56.460 56.100 0.060 0.000 0.799 3644 R CB -2.641 27.690 30.300 0.052 0.000 1.285 3644 R HN 0.496 nan 8.270 nan 0.000 0.477 3645 V N 0.364 120.302 119.914 0.040 0.000 2.531 3645 V HA 0.197 4.317 4.120 -0.000 0.000 0.301 3645 V C 0.892 177.003 176.094 0.028 0.000 1.034 3645 V CA -0.876 61.438 62.300 0.022 0.000 0.865 3645 V CB 2.335 34.166 31.823 0.014 0.000 0.995 3645 V HN 0.288 nan 8.190 nan 0.000 0.424 3646 c N 5.002 123.606 118.600 0.005 0.000 2.727 3646 c HA 0.325 4.895 4.570 -0.000 0.000 0.384 3646 c C 0.622 174.723 174.090 0.018 0.000 1.256 3646 c CA 0.555 56.890 56.329 0.010 0.000 1.410 3646 c CB -2.640 39.845 42.510 -0.041 0.000 2.120 3646 c HN 1.125 nan 8.230 nan 0.000 0.590 3647 D N 0.000 120.445 120.400 0.076 0.000 6.856 3647 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 3647 D CA 0.000 54.062 54.000 0.103 0.000 0.868 3647 D CB 0.000 40.883 40.800 0.139 0.000 0.688 3647 D HN 0.000 nan 8.370 nan 0.000 0.683