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 3fzy_1_A DATA FIRST_RESID -8 DATA SEQUENCE ENLYFQSNAX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXLADG KILHNQNVNS DATA SEQUENCE WGPITVTPTT DGGETRFDGQ IIVQMENDPV VAKAAANLAG KHAESSVVVQ DATA SEQUENCE LDSDGNYRVV YGDPSKLDGK LRWQLVGHGR DHSETNNTRL SGYSADELAV DATA SEQUENCE KLAKFQQSFN QAENINNKPD HISIVGSSLV SDDKQKGFGH QFINAMDANG DATA SEQUENCE LRVDVSVRSS ELAVDEAGRK HTKDANGDWV QKAENNKVSL SWD 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 -8 E HA 0.000 nan 4.350 nan 0.000 0.291 -8 E C 0.000 176.488 176.600 -0.186 0.000 1.382 -8 E CA 0.000 56.294 56.400 -0.176 0.000 0.976 -8 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 -7 N N 1.263 120.002 118.700 0.065 0.000 2.289 -7 N HA -0.060 4.677 4.740 -0.005 0.000 0.184 -7 N C 2.132 177.660 175.510 0.031 0.000 1.016 -7 N CA 1.832 55.001 53.050 0.200 0.000 0.872 -7 N CB -0.330 38.371 38.487 0.357 0.000 0.973 -7 N HN 0.720 nan 8.380 nan 0.000 0.433 -6 L N -1.113 120.098 121.223 -0.020 0.000 1.990 -6 L HA -0.183 4.154 4.340 -0.005 0.000 0.213 -6 L C 2.195 178.976 176.870 -0.149 0.000 1.072 -6 L CA 1.746 56.554 54.840 -0.054 0.000 0.755 -6 L CB -1.535 40.497 42.059 -0.045 0.000 0.889 -6 L HN 0.102 nan 8.230 nan 0.000 0.432 -5 Y N -0.098 119.968 120.300 -0.390 0.000 2.165 -5 Y HA -0.253 4.295 4.550 -0.004 0.000 0.286 -5 Y C 2.162 177.720 175.900 -0.570 0.000 1.155 -5 Y CA 1.676 59.467 58.100 -0.516 0.000 1.164 -5 Y CB -0.355 37.670 38.460 -0.725 0.000 0.978 -5 Y HN 0.129 nan 8.280 nan 0.000 0.513 -4 F N 0.527 120.215 119.950 -0.438 0.000 2.113 -4 F HA -0.207 4.317 4.527 -0.006 0.000 0.297 -4 F C 2.493 177.774 175.800 -0.864 0.000 1.103 -4 F CA 1.350 58.745 58.000 -1.008 0.000 1.248 -4 F CB -1.168 36.669 39.000 -1.938 0.000 0.999 -4 F HN 0.072 nan 8.300 nan 0.000 0.475 -3 Q N -0.191 119.466 119.800 -0.238 0.000 2.112 -3 Q HA -0.206 4.131 4.340 -0.005 0.000 0.206 -3 Q C 2.494 178.472 176.000 -0.037 0.000 0.987 -3 Q CA 1.810 57.670 55.803 0.095 0.000 0.858 -3 Q CB -1.175 27.659 28.738 0.160 0.000 0.905 -3 Q HN 0.364 nan 8.270 nan 0.000 0.420 -2 S N 0.672 116.277 115.700 -0.158 0.000 2.399 -2 S HA -0.105 4.362 4.470 -0.005 0.000 0.231 -2 S C 1.156 175.623 174.600 -0.222 0.000 1.022 -2 S CA 1.203 59.295 58.200 -0.181 0.000 0.983 -2 S CB -0.045 63.016 63.200 -0.232 0.000 0.803 -2 S HN 0.406 nan 8.310 nan 0.000 0.480 -1 N N 0.718 119.210 118.700 -0.347 0.000 2.235 -1 N HA 0.420 5.157 4.740 -0.005 0.000 0.209 -1 N C 0.116 175.542 175.510 -0.140 0.000 1.122 -1 N CA 0.244 53.107 53.050 -0.312 0.000 0.845 -1 N CB 0.552 38.688 38.487 -0.584 0.000 1.004 -1 N HN 0.380 nan 8.380 nan 0.000 0.499 3429 A N -0.922 122.115 122.820 0.361 0.000 2.475 3429 A HA 0.758 5.075 4.320 -0.005 0.000 0.301 3429 A C -0.325 177.217 177.584 -0.070 0.000 1.059 3429 A CA -0.274 51.862 52.037 0.165 0.000 0.710 3429 A CB 1.189 20.225 19.000 0.061 0.000 1.288 3429 A HN 0.394 nan 8.150 nan 0.000 0.408 3430 D N 0.306 120.603 120.400 -0.171 0.000 2.723 3430 D HA -0.144 4.493 4.640 -0.005 0.000 0.236 3430 D C 0.632 176.671 176.300 -0.435 0.000 1.138 3430 D CA 1.682 55.534 54.000 -0.246 0.000 0.676 3430 D CB -1.630 39.089 40.800 -0.136 0.000 1.069 3430 D HN 1.178 nan 8.370 nan 0.000 0.430 3431 G N 0.261 108.534 108.800 -0.878 0.000 2.313 3431 G HA2 0.068 4.025 3.960 -0.005 0.000 0.250 3431 G HA3 0.068 4.025 3.960 -0.005 0.000 0.250 3431 G C 1.191 175.910 174.900 -0.301 0.000 1.281 3431 G CA -0.275 44.405 45.100 -0.699 0.000 0.917 3431 G HN 0.180 nan 8.290 nan 0.000 0.501 3432 K N 1.436 121.717 120.400 -0.199 0.000 2.063 3432 K HA -0.040 4.277 4.320 -0.005 0.000 0.208 3432 K C 0.782 177.321 176.600 -0.102 0.000 1.048 3432 K CA 0.896 57.106 56.287 -0.128 0.000 0.928 3432 K CB 0.003 32.445 32.500 -0.097 0.000 0.713 3432 K HN 0.482 nan 8.250 nan 0.000 0.442 3433 I N 2.347 122.860 120.570 -0.095 0.000 2.328 3433 I HA 0.086 4.253 4.170 -0.005 0.000 0.287 3433 I C -0.798 175.279 176.117 -0.066 0.000 1.012 3433 I CA -0.969 60.286 61.300 -0.073 0.000 1.195 3433 I CB 1.266 39.228 38.000 -0.064 0.000 1.350 3433 I HN -0.018 nan 8.210 nan 0.000 0.464 3434 L N 7.930 129.116 121.223 -0.061 0.000 2.313 3434 L HA 0.265 4.602 4.340 -0.005 0.000 0.282 3434 L C -0.438 176.432 176.870 -0.001 0.000 1.092 3434 L CA 0.354 55.162 54.840 -0.054 0.000 0.831 3434 L CB -0.047 41.971 42.059 -0.069 0.000 1.159 3434 L HN 0.532 nan 8.230 nan 0.000 0.442 3435 H N 4.825 123.792 119.070 -0.172 0.000 2.953 3435 H HA 0.325 4.878 4.556 -0.005 0.000 0.290 3435 H C -0.294 174.898 175.328 -0.227 0.000 1.113 3435 H CA -0.502 55.437 56.048 -0.181 0.000 1.454 3435 H CB 0.714 30.333 29.762 -0.238 0.000 1.525 3435 H HN 0.826 nan 8.280 nan 0.000 0.505 3436 N N 2.941 121.720 118.700 0.132 0.000 2.171 3436 N HA 0.016 4.754 4.740 -0.005 0.000 0.212 3436 N C -0.292 175.509 175.510 0.485 0.000 1.184 3436 N CA -0.297 52.891 53.050 0.230 0.000 0.888 3436 N CB 0.552 39.089 38.487 0.084 0.000 1.038 3436 N HN 0.519 nan 8.380 nan 0.000 0.517 3437 Q N 0.472 120.564 119.800 0.487 0.000 2.260 3437 Q HA 0.263 4.600 4.340 -0.005 0.000 0.238 3437 Q C -0.548 175.737 176.000 0.476 0.000 0.948 3437 Q CA -0.825 55.222 55.803 0.407 0.000 0.895 3437 Q CB 0.697 29.617 28.738 0.303 0.000 1.218 3437 Q HN 0.201 nan 8.270 nan 0.000 0.470 3438 N N 0.663 119.504 118.700 0.235 0.000 2.586 3438 N HA -0.181 4.556 4.740 -0.005 0.000 0.282 3438 N C 0.115 175.598 175.510 -0.045 0.000 1.171 3438 N CA 0.480 53.606 53.050 0.127 0.000 0.733 3438 N CB -0.712 37.894 38.487 0.199 0.000 0.910 3438 N HN 0.559 nan 8.380 nan 0.000 0.548 3439 V N 2.381 122.026 119.914 -0.448 0.000 2.453 3439 V HA -0.290 3.827 4.120 -0.005 0.000 0.252 3439 V C 2.139 177.938 176.094 -0.491 0.000 1.068 3439 V CA 2.662 64.327 62.300 -1.058 0.000 1.070 3439 V CB -0.532 30.748 31.823 -0.904 0.000 0.664 3439 V HN 0.784 nan 8.190 nan 0.000 0.461 3440 N N 0.434 119.014 118.700 -0.200 0.000 2.430 3440 N HA -0.131 4.606 4.740 -0.005 0.000 0.186 3440 N C 1.618 177.158 175.510 0.050 0.000 1.032 3440 N CA 1.608 54.621 53.050 -0.062 0.000 0.893 3440 N CB -0.202 38.265 38.487 -0.034 0.000 0.957 3440 N HN 0.699 nan 8.380 nan 0.000 0.442 3441 S N -2.173 113.621 115.700 0.157 0.000 2.540 3441 S HA 0.170 4.637 4.470 -0.005 0.000 0.218 3441 S C -0.065 174.784 174.600 0.415 0.000 0.977 3441 S CA -0.752 57.617 58.200 0.282 0.000 0.918 3441 S CB -0.205 63.207 63.200 0.353 0.000 0.806 3441 S HN 0.151 nan 8.310 nan 0.000 0.496 3442 W N 2.441 123.743 121.300 0.004 0.000 2.237 3442 W HA 0.695 5.354 4.660 -0.003 0.000 0.335 3442 W C 1.081 177.597 176.519 -0.004 0.000 1.230 3442 W CA -1.064 56.252 57.345 -0.049 0.000 1.253 3442 W CB -0.130 29.262 29.460 -0.114 0.000 1.129 3442 W HN 0.213 nan 8.180 nan 0.000 0.590 3443 G N 3.152 112.071 108.800 0.199 0.000 2.527 3443 G HA2 0.425 4.382 3.960 -0.005 0.000 0.248 3443 G HA3 0.425 4.382 3.960 -0.005 0.000 0.248 3443 G C -2.334 172.643 174.900 0.128 0.000 1.231 3443 G CA -0.952 44.222 45.100 0.122 0.000 0.838 3443 G HN 0.179 nan 8.290 nan 0.000 0.570 3444 P HA 0.326 nan 4.420 nan 0.000 0.276 3444 P C 0.179 177.521 177.300 0.070 0.000 1.252 3444 P CA -0.366 62.786 63.100 0.087 0.000 0.802 3444 P CB 1.260 33.002 31.700 0.070 0.000 1.035 3445 I N -2.343 118.269 120.570 0.070 0.000 3.062 3445 I HA 0.711 4.878 4.170 -0.005 0.000 0.316 3445 I C -0.293 175.846 176.117 0.036 0.000 1.041 3445 I CA -0.824 60.502 61.300 0.043 0.000 1.069 3445 I CB 1.791 39.811 38.000 0.033 0.000 1.300 3445 I HN 0.309 nan 8.210 nan 0.000 0.518 3446 T N 0.550 115.109 114.554 0.009 0.000 3.008 3446 T HA 0.553 4.900 4.350 -0.005 0.000 0.328 3446 T C -0.646 174.037 174.700 -0.029 0.000 1.020 3446 T CA -0.578 61.527 62.100 0.008 0.000 1.043 3446 T CB 0.520 69.395 68.868 0.011 0.000 1.010 3446 T HN 0.453 nan 8.240 nan 0.000 0.466 3447 V N 3.747 123.628 119.914 -0.054 0.000 2.498 3447 V HA 0.531 4.648 4.120 -0.005 0.000 0.279 3447 V C 0.446 176.500 176.094 -0.066 0.000 1.048 3447 V CA -0.334 61.872 62.300 -0.156 0.000 0.967 3447 V CB 1.428 32.962 31.823 -0.482 0.000 0.988 3447 V HN 1.022 nan 8.190 nan 0.000 0.473 3448 T N 7.120 121.633 114.554 -0.067 0.000 2.864 3448 T HA 0.374 4.721 4.350 -0.005 0.000 0.310 3448 T C -2.651 172.031 174.700 -0.031 0.000 1.040 3448 T CA -1.120 60.966 62.100 -0.024 0.000 0.977 3448 T CB 1.491 70.348 68.868 -0.018 0.000 0.976 3448 T HN 0.423 nan 8.240 nan 0.000 0.459 3449 P HA 0.202 nan 4.420 nan 0.000 0.268 3449 P C 0.040 177.337 177.300 -0.006 0.000 1.204 3449 P CA -0.142 62.962 63.100 0.006 0.000 0.768 3449 P CB 0.342 32.076 31.700 0.056 0.000 0.842 3450 T N -1.920 112.620 114.554 -0.023 0.000 2.942 3450 T HA 0.554 4.901 4.350 -0.005 0.000 0.289 3450 T C 0.864 175.547 174.700 -0.027 0.000 1.044 3450 T CA -0.334 61.749 62.100 -0.028 0.000 1.023 3450 T CB 1.344 70.188 68.868 -0.039 0.000 1.123 3450 T HN 0.411 nan 8.240 nan 0.000 0.512 3451 T N -3.171 111.371 114.554 -0.021 0.000 2.975 3451 T HA 0.133 4.480 4.350 -0.005 0.000 0.257 3451 T C 0.904 175.595 174.700 -0.015 0.000 1.003 3451 T CA 0.416 62.509 62.100 -0.012 0.000 0.932 3451 T CB -0.278 68.590 68.868 -0.000 0.000 1.087 3451 T HN 0.674 nan 8.240 nan 0.000 0.512 3452 D N 1.825 122.211 120.400 -0.022 0.000 2.349 3452 D HA 0.166 4.804 4.640 -0.005 0.000 0.215 3452 D C 1.294 177.582 176.300 -0.019 0.000 1.016 3452 D CA -0.170 53.821 54.000 -0.014 0.000 0.870 3452 D CB -0.685 40.110 40.800 -0.009 0.000 0.917 3452 D HN 0.464 nan 8.370 nan 0.000 0.524 3453 G N 0.213 108.981 108.800 -0.053 0.000 2.494 3453 G HA2 0.421 4.378 3.960 -0.005 0.000 0.297 3453 G HA3 0.421 4.378 3.960 -0.005 0.000 0.297 3453 G C 0.897 175.800 174.900 0.005 0.000 0.971 3453 G CA -0.211 44.846 45.100 -0.071 0.000 1.378 3453 G HN 0.284 nan 8.290 nan 0.000 0.456 3454 G N 1.792 110.620 108.800 0.047 0.000 2.611 3454 G HA2 0.033 3.990 3.960 -0.005 0.000 0.147 3454 G HA3 0.033 3.990 3.960 -0.005 0.000 0.147 3454 G C 0.366 175.345 174.900 0.131 0.000 1.798 3454 G CA -0.353 44.792 45.100 0.074 0.000 0.973 3454 G HN 0.576 nan 8.290 nan 0.000 0.416 3455 E N 0.016 120.268 120.200 0.088 0.000 2.316 3455 E HA 0.361 4.708 4.350 -0.005 0.000 0.275 3455 E C -0.560 176.081 176.600 0.069 0.000 1.029 3455 E CA 0.139 56.579 56.400 0.067 0.000 0.871 3455 E CB 1.175 30.887 29.700 0.020 0.000 1.022 3455 E HN 0.204 nan 8.360 nan 0.000 0.418 3456 T N 1.317 115.881 114.554 0.016 0.000 2.863 3456 T HA 0.242 4.589 4.350 -0.005 0.000 0.285 3456 T C 0.733 175.336 174.700 -0.160 0.000 1.009 3456 T CA -0.794 61.265 62.100 -0.069 0.000 0.989 3456 T CB 0.877 69.595 68.868 -0.250 0.000 1.004 3456 T HN 0.581 nan 8.240 nan 0.000 0.455 3457 R N 2.235 122.535 120.500 -0.333 0.000 2.299 3457 R HA 0.174 4.512 4.340 -0.005 0.000 0.197 3457 R C -0.526 175.421 176.300 -0.588 0.000 0.971 3457 R CA 0.187 55.995 56.100 -0.487 0.000 1.030 3457 R CB -0.202 29.747 30.300 -0.584 0.000 0.932 3457 R HN 0.342 nan 8.270 nan 0.000 0.477 3458 F N 1.895 121.797 119.950 -0.080 0.000 2.410 3458 F HA 0.259 4.783 4.527 -0.005 0.000 0.349 3458 F C 0.985 176.753 175.800 -0.053 0.000 1.117 3458 F CA -1.158 56.809 58.000 -0.056 0.000 1.104 3458 F CB 1.333 40.304 39.000 -0.048 0.000 1.122 3458 F HN -0.150 nan 8.300 nan 0.000 0.483 3459 D N 1.794 122.277 120.400 0.138 0.000 2.277 3459 D HA 0.108 4.745 4.640 -0.005 0.000 0.208 3459 D C 0.947 177.314 176.300 0.111 0.000 0.962 3459 D CA 0.767 54.821 54.000 0.089 0.000 0.865 3459 D CB 0.464 41.307 40.800 0.072 0.000 0.939 3459 D HN 0.676 nan 8.370 nan 0.000 0.510 3460 G N 0.048 108.941 108.800 0.155 0.000 2.646 3460 G HA2 0.511 4.468 3.960 -0.005 0.000 0.291 3460 G HA3 0.511 4.468 3.960 -0.005 0.000 0.291 3460 G C -1.788 173.200 174.900 0.147 0.000 1.445 3460 G CA -0.726 44.460 45.100 0.143 0.000 0.814 3460 G HN 0.077 nan 8.290 nan 0.000 0.495 3461 Q N -0.886 118.996 119.800 0.136 0.000 2.472 3461 Q HA 0.678 5.015 4.340 -0.005 0.000 0.281 3461 Q C -1.818 174.264 176.000 0.138 0.000 0.997 3461 Q CA -1.012 54.862 55.803 0.118 0.000 0.828 3461 Q CB 2.027 30.788 28.738 0.038 0.000 1.443 3461 Q HN 0.509 nan 8.270 nan 0.000 0.390 3462 I N 2.108 122.764 120.570 0.144 0.000 2.378 3462 I HA 0.393 4.560 4.170 -0.005 0.000 0.291 3462 I C -0.635 175.458 176.117 -0.039 0.000 0.992 3462 I CA -1.264 60.036 61.300 0.001 0.000 1.154 3462 I CB 1.603 39.459 38.000 -0.239 0.000 1.315 3462 I HN 0.564 nan 8.210 nan 0.000 0.448 3463 I N 7.233 127.777 120.570 -0.042 0.000 2.304 3463 I HA 0.238 4.406 4.170 -0.005 0.000 0.291 3463 I C 0.038 176.074 176.117 -0.135 0.000 1.018 3463 I CA -0.625 60.645 61.300 -0.050 0.000 1.260 3463 I CB 1.197 39.192 38.000 -0.008 0.000 1.390 3463 I HN 0.153 nan 8.210 nan 0.000 0.475 3464 V N 6.904 126.703 119.914 -0.193 0.000 2.333 3464 V HA 0.253 4.371 4.120 -0.005 0.000 0.274 3464 V C 0.419 176.422 176.094 -0.152 0.000 1.028 3464 V CA -0.725 61.398 62.300 -0.295 0.000 0.851 3464 V CB 1.204 32.737 31.823 -0.483 0.000 1.000 3464 V HN 0.710 nan 8.190 nan 0.000 0.456 3465 Q N 4.875 124.630 119.800 -0.075 0.000 2.307 3465 Q HA 0.328 4.665 4.340 -0.005 0.000 0.259 3465 Q C 0.491 176.571 176.000 0.134 0.000 0.998 3465 Q CA -0.304 55.518 55.803 0.032 0.000 0.923 3465 Q CB 0.966 29.768 28.738 0.106 0.000 1.196 3465 Q HN 0.775 nan 8.270 nan 0.000 0.416 3466 M N 2.796 122.446 119.600 0.082 0.000 2.428 3466 M HA 0.154 4.631 4.480 -0.005 0.000 0.239 3466 M C -0.230 176.170 176.300 0.165 0.000 1.121 3466 M CA 0.434 55.843 55.300 0.181 0.000 1.019 3466 M CB 0.078 32.760 32.600 0.137 0.000 1.485 3466 M HN 0.572 nan 8.290 nan 0.000 0.484 3467 E N -0.039 120.081 120.200 -0.133 0.000 2.407 3467 E HA 0.255 4.602 4.350 -0.005 0.000 0.279 3467 E C -1.181 174.831 176.600 -0.980 0.000 1.012 3467 E CA -0.843 55.220 56.400 -0.561 0.000 0.800 3467 E CB 0.882 30.417 29.700 -0.275 0.000 1.276 3467 E HN -0.055 nan 8.360 nan 0.000 0.452 3468 N N 1.455 119.288 118.700 -1.445 0.000 2.807 3468 N HA 0.196 4.934 4.740 -0.005 0.000 0.259 3468 N C -1.834 173.403 175.510 -0.456 0.000 1.149 3468 N CA -0.046 52.337 53.050 -1.113 0.000 1.042 3468 N CB 0.417 37.949 38.487 -1.591 0.000 1.367 3468 N HN 0.593 nan 8.380 nan 0.000 0.516 3469 D N 1.566 121.793 120.400 -0.288 0.000 2.780 3469 D HA 0.421 5.058 4.640 -0.005 0.000 0.242 3469 D C -1.888 174.357 176.300 -0.092 0.000 1.135 3469 D CA -2.066 51.861 54.000 -0.121 0.000 0.859 3469 D CB 1.932 42.722 40.800 -0.016 0.000 1.530 3469 D HN 0.104 nan 8.370 nan 0.000 0.493 3470 P HA -0.100 nan 4.420 nan 0.000 0.217 3470 P C 1.419 178.683 177.300 -0.060 0.000 1.150 3470 P CA 0.433 63.502 63.100 -0.052 0.000 0.832 3470 P CB 0.229 31.905 31.700 -0.041 0.000 0.787 3471 V N -0.225 119.662 119.914 -0.046 0.000 2.427 3471 V HA -0.174 3.943 4.120 -0.005 0.000 0.248 3471 V C 2.605 178.614 176.094 -0.141 0.000 1.051 3471 V CA 1.570 63.821 62.300 -0.083 0.000 1.048 3471 V CB -1.075 30.733 31.823 -0.024 0.000 0.666 3471 V HN -0.045 nan 8.190 nan 0.000 0.456 3472 V N 0.254 120.055 119.914 -0.187 0.000 2.307 3472 V HA -0.218 3.899 4.120 -0.005 0.000 0.245 3472 V C 2.703 178.720 176.094 -0.128 0.000 1.045 3472 V CA 1.938 64.105 62.300 -0.222 0.000 1.024 3472 V CB -1.054 30.611 31.823 -0.263 0.000 0.651 3472 V HN 0.551 nan 8.190 nan 0.000 0.449 3473 A N -0.188 122.573 122.820 -0.098 0.000 1.902 3473 A HA -0.277 4.040 4.320 -0.005 0.000 0.217 3473 A C 2.346 179.901 177.584 -0.048 0.000 1.181 3473 A CA 2.268 54.272 52.037 -0.054 0.000 0.623 3473 A CB -0.483 18.494 19.000 -0.038 0.000 0.818 3473 A HN 0.531 nan 8.150 nan 0.000 0.443 3474 K N -0.388 119.978 120.400 -0.057 0.000 2.057 3474 K HA -0.051 4.266 4.320 -0.005 0.000 0.206 3474 K C 2.159 178.735 176.600 -0.041 0.000 1.050 3474 K CA 1.167 57.427 56.287 -0.045 0.000 0.935 3474 K CB -0.328 32.141 32.500 -0.051 0.000 0.715 3474 K HN 0.351 nan 8.250 nan 0.000 0.439 3475 A N 1.100 123.886 122.820 -0.056 0.000 1.902 3475 A HA -0.099 4.218 4.320 -0.005 0.000 0.217 3475 A C 2.327 179.889 177.584 -0.035 0.000 1.181 3475 A CA 1.849 53.862 52.037 -0.040 0.000 0.623 3475 A CB -0.806 18.156 19.000 -0.064 0.000 0.818 3475 A HN 0.486 nan 8.150 nan 0.000 0.443 3476 A N -0.086 122.705 122.820 -0.048 0.000 1.877 3476 A HA 0.143 4.460 4.320 -0.005 0.000 0.216 3476 A C 2.528 180.079 177.584 -0.054 0.000 1.186 3476 A CA 2.196 54.208 52.037 -0.041 0.000 0.620 3476 A CB -1.085 17.895 19.000 -0.033 0.000 0.822 3476 A HN 1.078 nan 8.150 nan 0.000 0.443 3477 A N 0.116 122.896 122.820 -0.066 0.000 1.902 3477 A HA -0.208 4.109 4.320 -0.005 0.000 0.217 3477 A C 1.969 179.485 177.584 -0.114 0.000 1.181 3477 A CA 1.832 53.801 52.037 -0.113 0.000 0.623 3477 A CB -0.645 18.301 19.000 -0.090 0.000 0.818 3477 A HN 0.543 nan 8.150 nan 0.000 0.443 3478 N N 0.106 118.771 118.700 -0.058 0.000 2.120 3478 N HA -0.085 4.652 4.740 -0.005 0.000 0.188 3478 N C 1.699 177.191 175.510 -0.030 0.000 1.024 3478 N CA 1.304 54.333 53.050 -0.035 0.000 0.852 3478 N CB -0.482 38.012 38.487 0.012 0.000 1.003 3478 N HN 0.515 nan 8.380 nan 0.000 0.424 3479 L N 0.731 121.946 121.223 -0.014 0.000 2.012 3479 L HA -0.153 4.184 4.340 -0.005 0.000 0.210 3479 L C 2.436 179.312 176.870 0.010 0.000 1.073 3479 L CA 1.299 56.147 54.840 0.014 0.000 0.748 3479 L CB -0.536 41.540 42.059 0.029 0.000 0.891 3479 L HN 0.113 nan 8.230 nan 0.000 0.431 3480 A N 0.240 123.035 122.820 -0.042 0.000 1.902 3480 A HA -0.150 4.167 4.320 -0.005 0.000 0.217 3480 A C 2.373 179.906 177.584 -0.086 0.000 1.181 3480 A CA 1.769 53.765 52.037 -0.068 0.000 0.623 3480 A CB -1.264 17.590 19.000 -0.243 0.000 0.818 3480 A HN 0.466 nan 8.150 nan 0.000 0.443 3481 G N -0.674 108.044 108.800 -0.137 0.000 2.443 3481 G HA2 -0.225 3.733 3.960 -0.005 0.000 0.219 3481 G HA3 -0.225 3.733 3.960 -0.005 0.000 0.219 3481 G C 1.560 176.413 174.900 -0.078 0.000 1.131 3481 G CA 1.085 46.120 45.100 -0.108 0.000 0.775 3481 G HN 0.582 nan 8.290 nan 0.000 0.547 3482 K N -0.267 120.068 120.400 -0.108 0.000 2.148 3482 K HA -0.081 4.236 4.320 -0.005 0.000 0.204 3482 K C 0.189 176.523 176.600 -0.444 0.000 1.050 3482 K CA 0.784 56.915 56.287 -0.260 0.000 0.942 3482 K CB -0.002 32.323 32.500 -0.290 0.000 0.724 3482 K HN 0.347 nan 8.250 nan 0.000 0.446 3483 H N -1.209 117.896 119.070 0.059 0.000 2.511 3483 H HA 0.229 4.782 4.556 -0.005 0.000 0.228 3483 H C 0.202 175.597 175.328 0.112 0.000 1.424 3483 H CA 0.089 56.188 56.048 0.085 0.000 1.321 3483 H CB 1.202 31.023 29.762 0.098 0.000 1.720 3483 H HN 0.174 nan 8.280 nan 0.000 0.512 3484 A N 0.803 123.730 122.820 0.179 0.000 1.972 3484 A HA -0.166 4.151 4.320 -0.005 0.000 0.219 3484 A C 2.009 179.761 177.584 0.280 0.000 1.169 3484 A CA 1.402 53.589 52.037 0.249 0.000 0.635 3484 A CB 0.093 19.223 19.000 0.216 0.000 0.810 3484 A HN 0.344 nan 8.150 nan 0.000 0.446 3485 E N 0.360 120.677 120.200 0.195 0.000 2.204 3485 E HA -0.090 4.257 4.350 -0.005 0.000 0.194 3485 E C 1.754 178.438 176.600 0.140 0.000 0.989 3485 E CA 1.401 57.888 56.400 0.145 0.000 0.824 3485 E CB -0.119 29.649 29.700 0.114 0.000 0.756 3485 E HN 0.729 nan 8.360 nan 0.000 0.477 3486 S N -1.485 114.317 115.700 0.171 0.000 2.749 3486 S HA 0.339 4.807 4.470 -0.005 0.000 0.246 3486 S C 0.252 174.955 174.600 0.171 0.000 1.023 3486 S CA -0.689 57.600 58.200 0.149 0.000 1.012 3486 S CB 0.589 63.865 63.200 0.126 0.000 0.942 3486 S HN -0.103 nan 8.310 nan 0.000 0.531 3487 S N 1.227 117.060 115.700 0.220 0.000 2.501 3487 S HA 0.732 5.199 4.470 -0.005 0.000 0.301 3487 S C -0.584 174.179 174.600 0.271 0.000 1.096 3487 S CA -0.568 57.771 58.200 0.232 0.000 1.063 3487 S CB 1.822 65.165 63.200 0.239 0.000 1.042 3487 S HN 0.280 nan 8.310 nan 0.000 0.494 3488 V N 3.030 123.074 119.914 0.215 0.000 2.495 3488 V HA 0.499 4.616 4.120 -0.005 0.000 0.298 3488 V C -0.553 175.642 176.094 0.169 0.000 1.031 3488 V CA -0.696 61.732 62.300 0.213 0.000 0.871 3488 V CB 1.851 33.787 31.823 0.188 0.000 0.988 3488 V HN 0.677 nan 8.190 nan 0.000 0.432 3489 V N 5.313 125.352 119.914 0.208 0.000 2.398 3489 V HA 0.547 4.664 4.120 -0.005 0.000 0.286 3489 V C -0.229 175.914 176.094 0.082 0.000 1.026 3489 V CA -0.519 61.848 62.300 0.111 0.000 0.868 3489 V CB 1.758 33.651 31.823 0.117 0.000 0.982 3489 V HN 0.604 nan 8.190 nan 0.000 0.443 3490 V N 4.904 124.800 119.914 -0.030 0.000 2.540 3490 V HA 0.420 4.537 4.120 -0.005 0.000 0.302 3490 V C -0.270 175.768 176.094 -0.092 0.000 1.035 3490 V CA -0.704 61.564 62.300 -0.053 0.000 0.873 3490 V CB 1.938 33.626 31.823 -0.225 0.000 0.992 3490 V HN 0.905 nan 8.190 nan 0.000 0.428 3491 Q N 3.425 123.199 119.800 -0.042 0.000 2.278 3491 Q HA 0.592 4.929 4.340 -0.005 0.000 0.257 3491 Q C -1.151 174.692 176.000 -0.262 0.000 0.928 3491 Q CA -0.595 55.151 55.803 -0.096 0.000 0.932 3491 Q CB 2.131 30.799 28.738 -0.116 0.000 1.221 3491 Q HN 0.520 nan 8.270 nan 0.000 0.434 3492 L N 3.802 124.874 121.223 -0.252 0.000 2.349 3492 L HA 0.382 4.719 4.340 -0.005 0.000 0.278 3492 L C -1.034 175.775 176.870 -0.102 0.000 0.996 3492 L CA -0.467 54.235 54.840 -0.232 0.000 0.825 3492 L CB 1.327 43.156 42.059 -0.384 0.000 1.243 3492 L HN 0.599 nan 8.230 nan 0.000 0.412 3493 D N 1.708 122.028 120.400 -0.134 0.000 2.478 3493 D HA 0.294 4.931 4.640 -0.005 0.000 0.263 3493 D C 0.860 177.268 176.300 0.179 0.000 1.153 3493 D CA 0.062 54.099 54.000 0.061 0.000 1.038 3493 D CB 0.989 41.728 40.800 -0.102 0.000 1.120 3493 D HN 0.459 nan 8.370 nan 0.000 0.564 3494 S N -1.045 114.825 115.700 0.285 0.000 2.474 3494 S HA -0.130 4.338 4.470 -0.005 0.000 0.235 3494 S C 0.763 175.469 174.600 0.177 0.000 0.997 3494 S CA 0.589 58.976 58.200 0.313 0.000 0.949 3494 S CB -0.301 63.099 63.200 0.333 0.000 0.766 3494 S HN 0.476 nan 8.310 nan 0.000 0.517 3495 D N 1.164 121.637 120.400 0.122 0.000 2.349 3495 D HA 0.222 4.859 4.640 -0.005 0.000 0.215 3495 D C 1.538 177.881 176.300 0.073 0.000 1.016 3495 D CA 0.834 54.885 54.000 0.084 0.000 0.870 3495 D CB 0.088 40.923 40.800 0.059 0.000 0.917 3495 D HN 0.602 nan 8.370 nan 0.000 0.524 3496 G N 1.122 109.967 108.800 0.075 0.000 2.179 3496 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.260 3496 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.260 3496 G C 0.299 175.283 174.900 0.139 0.000 0.977 3496 G CA -0.295 44.867 45.100 0.104 0.000 0.641 3496 G HN 0.196 nan 8.290 nan 0.000 0.533 3497 N N 0.329 119.061 118.700 0.053 0.000 2.508 3497 N HA 0.565 5.302 4.740 -0.005 0.000 0.264 3497 N C -0.082 175.425 175.510 -0.005 0.000 1.216 3497 N CA 0.698 53.739 53.050 -0.016 0.000 0.943 3497 N CB 0.716 39.149 38.487 -0.090 0.000 1.113 3497 N HN 0.690 nan 8.380 nan 0.000 0.447 3498 Y N -1.692 118.580 120.300 -0.047 0.000 2.615 3498 Y HA 0.657 5.204 4.550 -0.005 0.000 0.341 3498 Y C -0.768 175.099 175.900 -0.056 0.000 1.089 3498 Y CA -1.450 56.601 58.100 -0.081 0.000 1.049 3498 Y CB 1.369 39.863 38.460 0.056 0.000 1.296 3498 Y HN 0.484 nan 8.280 nan 0.000 0.470 3499 R N 0.906 121.459 120.500 0.088 0.000 2.621 3499 R HA 0.755 5.092 4.340 -0.005 0.000 0.284 3499 R C -2.116 174.319 176.300 0.225 0.000 0.998 3499 R CA -1.084 55.065 56.100 0.081 0.000 0.895 3499 R CB 2.001 32.270 30.300 -0.052 0.000 1.195 3499 R HN 0.563 nan 8.270 nan 0.000 0.450 3500 V N 3.890 123.968 119.914 0.274 0.000 2.439 3500 V HA 0.028 4.145 4.120 -0.005 0.000 0.271 3500 V C 1.242 177.424 176.094 0.148 0.000 1.040 3500 V CA -0.054 62.390 62.300 0.241 0.000 1.002 3500 V CB 1.169 33.146 31.823 0.257 0.000 1.000 3500 V HN 0.765 nan 8.190 nan 0.000 0.477 3501 V N 2.603 122.606 119.914 0.148 0.000 3.643 3501 V HA 0.437 4.554 4.120 -0.005 0.000 0.280 3501 V C -0.029 176.192 176.094 0.212 0.000 1.351 3501 V CA 0.149 62.535 62.300 0.144 0.000 1.073 3501 V CB -0.560 31.340 31.823 0.129 0.000 0.863 3501 V HN 0.667 nan 8.190 nan 0.000 0.436 3502 Y N -0.063 120.277 120.300 0.067 0.000 2.474 3502 Y HA 0.614 5.161 4.550 -0.005 0.000 0.326 3502 Y C 0.122 176.066 175.900 0.074 0.000 1.160 3502 Y CA 0.121 58.258 58.100 0.062 0.000 1.056 3502 Y CB 1.250 39.742 38.460 0.053 0.000 1.330 3502 Y HN 0.683 nan 8.280 nan 0.000 0.447 3503 G N 3.770 112.239 108.800 -0.552 0.000 2.698 3503 G HA2 -0.044 3.913 3.960 -0.005 0.000 0.225 3503 G HA3 -0.044 3.913 3.960 -0.005 0.000 0.225 3503 G C -1.579 173.267 174.900 -0.089 0.000 1.345 3503 G CA -0.161 44.767 45.100 -0.286 0.000 0.871 3503 G HN 0.916 nan 8.290 nan 0.000 0.540 3504 D N 0.204 120.594 120.400 -0.017 0.000 2.446 3504 D HA 0.616 5.253 4.640 -0.005 0.000 0.251 3504 D C -1.111 175.225 176.300 0.059 0.000 1.137 3504 D CA -2.097 51.907 54.000 0.008 0.000 0.890 3504 D CB 1.622 42.417 40.800 -0.009 0.000 1.071 3504 D HN 0.020 nan 8.370 nan 0.000 0.528 3505 P HA -0.133 nan 4.420 nan 0.000 0.219 3505 P C 1.291 178.616 177.300 0.041 0.000 1.146 3505 P CA 0.993 64.157 63.100 0.107 0.000 0.808 3505 P CB 0.217 31.913 31.700 -0.007 0.000 0.779 3506 S N -0.450 115.252 115.700 0.003 0.000 2.481 3506 S HA -0.130 4.337 4.470 -0.005 0.000 0.231 3506 S C 1.853 176.466 174.600 0.022 0.000 0.996 3506 S CA 0.845 59.042 58.200 -0.005 0.000 0.942 3506 S CB -0.793 62.396 63.200 -0.018 0.000 0.768 3506 S HN 0.191 nan 8.310 nan 0.000 0.520 3507 K N 0.828 121.252 120.400 0.040 0.000 2.400 3507 K HA 0.217 4.534 4.320 -0.005 0.000 0.194 3507 K C 0.111 176.753 176.600 0.071 0.000 1.033 3507 K CA -0.161 56.156 56.287 0.049 0.000 1.021 3507 K CB -0.252 32.277 32.500 0.048 0.000 0.808 3507 K HN 0.389 nan 8.250 nan 0.000 0.505 3508 L N 2.881 124.162 121.223 0.096 0.000 2.584 3508 L HA 0.000 4.337 4.340 -0.005 0.000 0.272 3508 L C -0.245 176.686 176.870 0.102 0.000 1.195 3508 L CA 0.320 55.234 54.840 0.124 0.000 0.920 3508 L CB 0.053 42.221 42.059 0.182 0.000 1.173 3508 L HN 0.277 nan 8.230 nan 0.000 0.489 3509 D N 1.557 122.014 120.400 0.094 0.000 2.694 3509 D HA 0.541 5.178 4.640 -0.005 0.000 0.260 3509 D C -0.019 176.327 176.300 0.076 0.000 1.250 3509 D CA 0.775 54.820 54.000 0.075 0.000 0.763 3509 D CB 1.852 42.684 40.800 0.054 0.000 1.311 3509 D HN 0.604 nan 8.370 nan 0.000 0.420 3510 G N 1.826 110.664 108.800 0.063 0.000 2.512 3510 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.240 3510 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.240 3510 G C -0.493 174.456 174.900 0.082 0.000 1.246 3510 G CA 0.095 45.230 45.100 0.059 0.000 0.919 3510 G HN 0.649 nan 8.290 nan 0.000 0.577 3511 K N 0.649 121.106 120.400 0.094 0.000 2.316 3511 K HA 0.544 4.861 4.320 -0.005 0.000 0.289 3511 K C 0.081 176.856 176.600 0.291 0.000 1.070 3511 K CA -0.256 56.122 56.287 0.153 0.000 0.928 3511 K CB -0.160 32.390 32.500 0.083 0.000 1.039 3511 K HN 0.423 nan 8.250 nan 0.000 0.480 3512 L N 4.133 125.505 121.223 0.250 0.000 2.334 3512 L HA 0.576 4.913 4.340 -0.005 0.000 0.273 3512 L C -0.049 176.804 176.870 -0.028 0.000 1.013 3512 L CA -1.054 53.886 54.840 0.168 0.000 0.816 3512 L CB 1.894 44.023 42.059 0.116 0.000 1.278 3512 L HN 0.607 nan 8.230 nan 0.000 0.431 3513 R N 1.008 121.342 120.500 -0.278 0.000 2.740 3513 R HA 0.509 4.846 4.340 -0.005 0.000 0.282 3513 R C -1.948 174.364 176.300 0.020 0.000 0.969 3513 R CA -0.578 55.222 56.100 -0.499 0.000 0.918 3513 R CB 1.730 31.267 30.300 -1.273 0.000 1.175 3513 R HN 0.415 nan 8.270 nan 0.000 0.464 3514 W N 2.623 123.832 121.300 -0.151 0.000 2.529 3514 W HA 0.405 5.062 4.660 -0.005 0.000 0.321 3514 W C -0.575 175.894 176.519 -0.083 0.000 1.047 3514 W CA -0.746 56.546 57.345 -0.090 0.000 1.216 3514 W CB 1.635 31.071 29.460 -0.039 0.000 1.357 3514 W HN 0.461 nan 8.180 nan 0.000 0.489 3515 Q N 3.546 123.425 119.800 0.132 0.000 2.333 3515 Q HA 0.503 4.840 4.340 -0.005 0.000 0.265 3515 Q C -0.540 175.473 176.000 0.022 0.000 0.989 3515 Q CA -0.857 54.987 55.803 0.068 0.000 0.842 3515 Q CB 2.171 30.936 28.738 0.045 0.000 1.262 3515 Q HN 0.349 nan 8.270 nan 0.000 0.451 3516 L N 2.733 123.963 121.223 0.011 0.000 2.275 3516 L HA 0.513 4.850 4.340 -0.005 0.000 0.288 3516 L C -0.398 176.437 176.870 -0.057 0.000 1.046 3516 L CA -0.934 53.882 54.840 -0.040 0.000 0.805 3516 L CB 1.005 43.035 42.059 -0.049 0.000 1.193 3516 L HN 0.268 nan 8.230 nan 0.000 0.426 3517 V N 2.259 122.131 119.914 -0.070 0.000 2.409 3517 V HA 0.938 5.055 4.120 -0.005 0.000 0.291 3517 V C 0.377 176.405 176.094 -0.110 0.000 1.020 3517 V CA -0.352 61.895 62.300 -0.088 0.000 0.848 3517 V CB 1.283 33.058 31.823 -0.080 0.000 0.990 3517 V HN 0.983 nan 8.190 nan 0.000 0.430 3518 G N 2.434 111.140 108.800 -0.156 0.000 2.451 3518 G HA2 0.416 4.373 3.960 -0.005 0.000 0.292 3518 G HA3 0.416 4.373 3.960 -0.005 0.000 0.292 3518 G C -1.742 173.020 174.900 -0.231 0.000 1.427 3518 G CA -0.793 44.199 45.100 -0.180 0.000 0.792 3518 G HN 0.559 nan 8.290 nan 0.000 0.498 3519 H N -0.164 118.845 119.070 -0.103 0.000 2.562 3519 H HA 0.493 5.047 4.556 -0.003 0.000 0.314 3519 H C 0.918 176.171 175.328 -0.124 0.000 1.079 3519 H CA 0.550 56.539 56.048 -0.099 0.000 1.349 3519 H CB 1.405 31.111 29.762 -0.093 0.000 1.432 3519 H HN 0.728 nan 8.280 nan 0.000 0.479 3520 G N 3.136 111.938 108.800 0.003 0.000 2.432 3520 G HA2 0.393 4.350 3.960 -0.005 0.000 0.257 3520 G HA3 0.393 4.350 3.960 -0.005 0.000 0.257 3520 G C 0.020 174.903 174.900 -0.028 0.000 1.238 3520 G CA -0.447 44.603 45.100 -0.083 0.000 0.838 3520 G HN 0.555 nan 8.290 nan 0.000 0.547 3521 R N 0.302 120.776 120.500 -0.043 0.000 2.831 3521 R HA 0.398 4.735 4.340 -0.005 0.000 0.266 3521 R C -1.251 175.056 176.300 0.012 0.000 1.051 3521 R CA -0.963 55.126 56.100 -0.018 0.000 0.943 3521 R CB 1.499 31.778 30.300 -0.035 0.000 1.228 3521 R HN 0.574 nan 8.270 nan 0.000 0.467 3522 D N 1.442 121.861 120.400 0.031 0.000 3.357 3522 D HA -0.180 4.457 4.640 -0.005 0.000 0.238 3522 D C -0.919 175.433 176.300 0.087 0.000 1.126 3522 D CA 0.804 54.836 54.000 0.053 0.000 0.984 3522 D CB -0.838 39.985 40.800 0.037 0.000 0.925 3522 D HN 0.531 nan 8.370 nan 0.000 0.414 3523 H N 0.703 119.774 119.070 0.002 0.000 2.771 3523 H HA 0.550 5.103 4.556 -0.005 0.000 0.364 3523 H C 0.591 175.929 175.328 0.017 0.000 1.133 3523 H CA 1.062 57.114 56.048 0.008 0.000 1.423 3523 H CB 0.679 30.441 29.762 -0.001 0.000 1.425 3523 H HN 0.353 nan 8.280 nan 0.000 0.606 3524 S N 2.052 117.378 115.700 -0.624 0.000 2.790 3524 S HA 0.206 4.673 4.470 -0.005 0.000 0.292 3524 S C 0.462 174.734 174.600 -0.546 0.000 1.197 3524 S CA -0.810 57.140 58.200 -0.416 0.000 0.851 3524 S CB 1.168 64.273 63.200 -0.158 0.000 1.217 3524 S HN 0.718 nan 8.310 nan 0.000 0.526 3525 E N 1.115 121.168 120.200 -0.245 0.000 2.268 3525 E HA -0.041 4.306 4.350 -0.005 0.000 0.195 3525 E C 1.208 177.744 176.600 -0.105 0.000 0.995 3525 E CA 1.749 58.061 56.400 -0.147 0.000 0.836 3525 E CB -0.374 29.283 29.700 -0.071 0.000 0.763 3525 E HN 0.831 nan 8.360 nan 0.000 0.491 3526 T N -1.272 113.224 114.554 -0.096 0.000 3.214 3526 T HA 0.181 4.528 4.350 -0.005 0.000 0.264 3526 T C 0.263 174.964 174.700 0.001 0.000 1.012 3526 T CA -0.531 61.555 62.100 -0.024 0.000 0.901 3526 T CB 0.241 69.114 68.868 0.008 0.000 1.070 3526 T HN -0.105 nan 8.240 nan 0.000 0.561 3527 N N 1.192 119.850 118.700 -0.072 0.000 6.182 3527 N HA -0.169 4.568 4.740 -0.005 0.000 0.378 3527 N C -0.964 174.577 175.510 0.051 0.000 0.927 3527 N CA 0.284 53.364 53.050 0.051 0.000 1.120 3527 N CB -1.172 37.393 38.487 0.130 0.000 0.872 3527 N HN 0.395 nan 8.380 nan 0.000 0.371 3528 N N 1.115 119.884 118.700 0.114 0.000 2.412 3528 N HA 0.025 4.762 4.740 -0.005 0.000 0.254 3528 N C 1.221 176.776 175.510 0.074 0.000 1.232 3528 N CA 1.153 54.243 53.050 0.066 0.000 0.880 3528 N CB 0.178 38.665 38.487 0.000 0.000 1.076 3528 N HN 0.697 nan 8.380 nan 0.000 0.458 3529 T N -1.052 113.557 114.554 0.093 0.000 3.023 3529 T HA 0.231 4.578 4.350 -0.005 0.000 0.253 3529 T C 0.546 175.412 174.700 0.277 0.000 1.038 3529 T CA 0.021 62.247 62.100 0.210 0.000 0.962 3529 T CB 0.607 69.558 68.868 0.138 0.000 1.018 3529 T HN 0.352 nan 8.240 nan 0.000 0.521 3530 R N 0.421 120.962 120.500 0.069 0.000 2.621 3530 R HA 0.623 4.960 4.340 -0.005 0.000 0.284 3530 R C -2.082 174.109 176.300 -0.181 0.000 0.998 3530 R CA -0.930 55.197 56.100 0.044 0.000 0.895 3530 R CB 2.233 32.563 30.300 0.049 0.000 1.195 3530 R HN 0.154 nan 8.270 nan 0.000 0.450 3531 L N 1.689 122.800 121.223 -0.187 0.000 2.298 3531 L HA 0.295 4.632 4.340 -0.005 0.000 0.284 3531 L C -0.116 176.739 176.870 -0.026 0.000 1.013 3531 L CA 0.464 55.182 54.840 -0.203 0.000 0.824 3531 L CB 1.706 43.568 42.059 -0.329 0.000 1.221 3531 L HN 0.785 nan 8.230 nan 0.000 0.418 3532 S N 3.900 119.555 115.700 -0.075 0.000 3.581 3532 S HA -0.154 4.313 4.470 -0.005 0.000 0.354 3532 S C 1.139 175.496 174.600 -0.405 0.000 1.059 3532 S CA 1.316 59.437 58.200 -0.132 0.000 1.060 3532 S CB -1.800 61.392 63.200 -0.013 0.000 0.908 3532 S HN 1.881 nan 8.310 nan 0.000 0.475 3533 G N -1.393 107.228 108.800 -0.297 0.000 2.176 3533 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.253 3533 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.253 3533 G C -0.276 174.430 174.900 -0.323 0.000 0.979 3533 G CA 0.345 45.238 45.100 -0.346 0.000 0.641 3533 G HN 0.710 nan 8.290 nan 0.000 0.530 3534 Y N 1.869 122.232 120.300 0.105 0.000 2.341 3534 Y HA 0.631 5.178 4.550 -0.003 0.000 0.337 3534 Y C 1.042 177.096 175.900 0.257 0.000 1.014 3534 Y CA -0.852 57.343 58.100 0.157 0.000 1.111 3534 Y CB 1.493 40.051 38.460 0.163 0.000 1.194 3534 Y HN 0.372 nan 8.280 nan 0.000 0.462 3535 S N 1.043 116.966 115.700 0.371 0.000 2.596 3535 S HA 0.328 4.795 4.470 -0.005 0.000 0.260 3535 S C 1.401 176.166 174.600 0.274 0.000 1.336 3535 S CA -0.246 58.148 58.200 0.324 0.000 0.993 3535 S CB 0.975 64.285 63.200 0.184 0.000 0.923 3535 S HN 0.886 nan 8.310 nan 0.000 0.567 3536 A N 0.827 123.600 122.820 -0.080 0.000 1.908 3536 A HA -0.142 4.175 4.320 -0.005 0.000 0.218 3536 A C 1.901 179.476 177.584 -0.014 0.000 1.181 3536 A CA 1.817 53.566 52.037 -0.480 0.000 0.627 3536 A CB -1.118 17.491 19.000 -0.653 0.000 0.818 3536 A HN 0.930 nan 8.150 nan 0.000 0.445 3537 D N -0.766 119.644 120.400 0.017 0.000 2.149 3537 D HA -0.107 4.530 4.640 -0.005 0.000 0.201 3537 D C 1.875 178.227 176.300 0.086 0.000 0.972 3537 D CA 1.350 55.379 54.000 0.047 0.000 0.835 3537 D CB -0.187 40.634 40.800 0.035 0.000 0.966 3537 D HN 0.649 nan 8.370 nan 0.000 0.476 3538 E N 0.430 120.705 120.200 0.125 0.000 2.106 3538 E HA -0.141 4.206 4.350 -0.005 0.000 0.192 3538 E C 2.088 178.730 176.600 0.070 0.000 0.984 3538 E CA 0.240 56.717 56.400 0.129 0.000 0.806 3538 E CB 0.025 29.863 29.700 0.229 0.000 0.750 3538 E HN 0.071 nan 8.360 nan 0.000 0.458 3539 L N 1.005 122.316 121.223 0.147 0.000 2.017 3539 L HA -0.122 4.215 4.340 -0.005 0.000 0.208 3539 L C 2.194 179.194 176.870 0.217 0.000 1.073 3539 L CA 2.014 56.929 54.840 0.126 0.000 0.745 3539 L CB -0.656 41.575 42.059 0.287 0.000 0.894 3539 L HN 0.043 nan 8.230 nan 0.000 0.432 3540 A N -1.117 121.873 122.820 0.283 0.000 1.908 3540 A HA -0.164 4.153 4.320 -0.005 0.000 0.218 3540 A C 2.269 179.916 177.584 0.106 0.000 1.181 3540 A CA 2.092 54.239 52.037 0.183 0.000 0.627 3540 A CB -1.151 17.852 19.000 0.004 0.000 0.818 3540 A HN 0.319 nan 8.150 nan 0.000 0.445 3541 V N 0.138 120.094 119.914 0.070 0.000 2.295 3541 V HA -0.286 3.831 4.120 -0.005 0.000 0.246 3541 V C 2.547 178.670 176.094 0.049 0.000 1.049 3541 V CA 2.479 64.809 62.300 0.050 0.000 1.024 3541 V CB -0.685 31.162 31.823 0.040 0.000 0.648 3541 V HN 0.717 nan 8.190 nan 0.000 0.447 3542 K N -0.034 120.365 120.400 -0.002 0.000 2.063 3542 K HA -0.161 4.156 4.320 -0.005 0.000 0.208 3542 K C 2.052 178.689 176.600 0.062 0.000 1.048 3542 K CA 1.637 57.898 56.287 -0.042 0.000 0.928 3542 K CB -0.255 32.084 32.500 -0.270 0.000 0.713 3542 K HN 0.403 nan 8.250 nan 0.000 0.442 3543 L N 0.060 121.360 121.223 0.129 0.000 2.141 3543 L HA -0.094 4.243 4.340 -0.005 0.000 0.209 3543 L C 2.567 179.637 176.870 0.334 0.000 1.094 3543 L CA 1.011 56.020 54.840 0.283 0.000 0.763 3543 L CB -0.511 41.818 42.059 0.449 0.000 0.908 3543 L HN 0.295 nan 8.230 nan 0.000 0.437 3544 A N 0.221 123.166 122.820 0.209 0.000 1.930 3544 A HA -0.180 4.137 4.320 -0.005 0.000 0.217 3544 A C 2.328 179.990 177.584 0.130 0.000 1.175 3544 A CA 1.414 53.543 52.037 0.153 0.000 0.627 3544 A CB -0.244 18.804 19.000 0.079 0.000 0.815 3544 A HN 0.292 nan 8.150 nan 0.000 0.443 3545 K N -1.477 118.997 120.400 0.123 0.000 2.097 3545 K HA -0.070 4.247 4.320 -0.005 0.000 0.205 3545 K C 1.751 178.431 176.600 0.134 0.000 1.050 3545 K CA 1.403 57.755 56.287 0.108 0.000 0.938 3545 K CB -0.310 32.249 32.500 0.098 0.000 0.718 3545 K HN 0.519 nan 8.250 nan 0.000 0.442 3546 F N 2.466 122.426 119.950 0.016 0.000 2.102 3546 F HA -0.231 4.293 4.527 -0.004 0.000 0.298 3546 F C 2.510 178.300 175.800 -0.016 0.000 1.105 3546 F CA 1.612 59.583 58.000 -0.050 0.000 1.239 3546 F CB -0.385 38.489 39.000 -0.210 0.000 0.991 3546 F HN 0.021 nan 8.300 nan 0.000 0.474 3547 Q N -0.047 119.672 119.800 -0.134 0.000 2.061 3547 Q HA -0.333 4.004 4.340 -0.005 0.000 0.204 3547 Q C 2.329 178.276 176.000 -0.088 0.000 0.984 3547 Q CA 2.169 57.902 55.803 -0.117 0.000 0.846 3547 Q CB -0.358 28.496 28.738 0.194 0.000 0.902 3547 Q HN 0.579 nan 8.270 nan 0.000 0.421 3548 Q N 0.022 119.811 119.800 -0.018 0.000 2.050 3548 Q HA -0.158 4.179 4.340 -0.005 0.000 0.202 3548 Q C 2.075 178.074 176.000 -0.003 0.000 0.980 3548 Q CA 2.264 58.068 55.803 0.002 0.000 0.840 3548 Q CB -0.657 28.096 28.738 0.025 0.000 0.898 3548 Q HN 0.343 nan 8.270 nan 0.000 0.424 3549 S N -1.157 114.550 115.700 0.012 0.000 2.356 3549 S HA -0.133 4.334 4.470 -0.005 0.000 0.223 3549 S C 1.721 176.373 174.600 0.088 0.000 1.032 3549 S CA 1.154 59.404 58.200 0.084 0.000 1.005 3549 S CB -0.634 62.684 63.200 0.198 0.000 0.867 3549 S HN 0.534 nan 8.310 nan 0.000 0.449 3550 F N 2.856 122.624 119.950 -0.302 0.000 2.102 3550 F HA -0.059 4.465 4.527 -0.005 0.000 0.298 3550 F C 2.021 177.692 175.800 -0.215 0.000 1.105 3550 F CA 1.909 59.653 58.000 -0.426 0.000 1.239 3550 F CB -0.629 37.711 39.000 -1.099 0.000 0.991 3550 F HN 0.251 nan 8.300 nan 0.000 0.474 3551 N N 0.264 118.942 118.700 -0.038 0.000 2.223 3551 N HA -0.221 4.516 4.740 -0.005 0.000 0.185 3551 N C 1.736 177.200 175.510 -0.076 0.000 1.016 3551 N CA 1.599 54.621 53.050 -0.047 0.000 0.863 3551 N CB -0.592 37.903 38.487 0.012 0.000 0.983 3551 N HN 0.654 nan 8.380 nan 0.000 0.429 3552 Q N -0.115 119.655 119.800 -0.050 0.000 2.163 3552 Q HA 0.204 4.541 4.340 -0.005 0.000 0.198 3552 Q C 1.846 177.814 176.000 -0.054 0.000 0.954 3552 Q CA 1.115 56.894 55.803 -0.040 0.000 0.851 3552 Q CB -0.118 28.611 28.738 -0.015 0.000 0.928 3552 Q HN 0.194 nan 8.270 nan 0.000 0.459 3553 A N 1.265 124.054 122.820 -0.050 0.000 1.930 3553 A HA -0.120 4.197 4.320 -0.005 0.000 0.217 3553 A C 1.717 179.229 177.584 -0.120 0.000 1.175 3553 A CA 1.400 53.408 52.037 -0.049 0.000 0.627 3553 A CB -0.232 18.791 19.000 0.039 0.000 0.815 3553 A HN 0.449 nan 8.150 nan 0.000 0.443 3554 E N -0.246 119.807 120.200 -0.245 0.000 2.474 3554 E HA 0.026 4.373 4.350 -0.005 0.000 0.195 3554 E C -0.433 176.049 176.600 -0.197 0.000 1.039 3554 E CA -0.116 56.104 56.400 -0.300 0.000 0.881 3554 E CB -0.130 29.185 29.700 -0.641 0.000 0.970 3554 E HN 0.510 nan 8.360 nan 0.000 0.486 3555 N N 0.991 119.606 118.700 -0.143 0.000 2.727 3555 N HA -0.193 4.544 4.740 -0.005 0.000 0.249 3555 N C -0.401 175.066 175.510 -0.072 0.000 1.048 3555 N CA 0.767 53.766 53.050 -0.085 0.000 0.714 3555 N CB -1.636 36.814 38.487 -0.061 0.000 0.959 3555 N HN 0.346 nan 8.380 nan 0.000 0.544 3556 I N 0.150 120.669 120.570 -0.086 0.000 2.793 3556 I HA 0.217 4.384 4.170 -0.005 0.000 0.313 3556 I C 1.081 177.198 176.117 0.001 0.000 0.998 3556 I CA -0.665 60.618 61.300 -0.029 0.000 1.140 3556 I CB 1.152 39.155 38.000 0.004 0.000 1.327 3556 I HN 0.222 nan 8.210 nan 0.000 0.491 3557 N N 0.851 119.568 118.700 0.028 0.000 2.598 3557 N HA 0.197 4.934 4.740 -0.005 0.000 0.295 3557 N C -0.871 174.667 175.510 0.045 0.000 1.729 3557 N CA -0.551 52.516 53.050 0.029 0.000 0.877 3557 N CB 0.351 38.844 38.487 0.011 0.000 1.405 3557 N HN 0.394 nan 8.380 nan 0.000 0.491 3558 N N 1.676 120.425 118.700 0.083 0.000 2.269 3558 N HA 0.355 5.092 4.740 -0.005 0.000 0.304 3558 N C -1.378 174.197 175.510 0.108 0.000 1.072 3558 N CA -0.385 52.716 53.050 0.085 0.000 0.802 3558 N CB 1.906 40.451 38.487 0.097 0.000 1.348 3558 N HN 0.439 nan 8.380 nan 0.000 0.484 3559 K N 1.038 121.457 120.400 0.033 0.000 2.328 3559 K HA 0.722 5.039 4.320 -0.005 0.000 0.246 3559 K C -2.751 173.739 176.600 -0.183 0.000 0.955 3559 K CA -1.633 54.617 56.287 -0.062 0.000 0.817 3559 K CB 1.760 34.205 32.500 -0.092 0.000 1.208 3559 K HN 0.225 nan 8.250 nan 0.000 0.432 3560 P HA 0.153 nan 4.420 nan 0.000 0.278 3560 P C -0.783 176.361 177.300 -0.261 0.000 1.238 3560 P CA -0.166 62.620 63.100 -0.523 0.000 0.794 3560 P CB 0.973 31.951 31.700 -1.204 0.000 0.955 3561 D N -1.120 119.236 120.400 -0.072 0.000 2.327 3561 D HA 0.045 4.682 4.640 -0.005 0.000 0.205 3561 D C 0.163 176.547 176.300 0.141 0.000 0.989 3561 D CA 1.200 55.238 54.000 0.063 0.000 0.873 3561 D CB -0.112 40.800 40.800 0.186 0.000 0.955 3561 D HN 0.536 nan 8.370 nan 0.000 0.515 3562 H N -0.639 118.404 119.070 -0.045 0.000 2.974 3562 H HA 0.398 4.951 4.556 -0.005 0.000 0.366 3562 H C -1.506 173.757 175.328 -0.109 0.000 1.155 3562 H CA -0.718 55.321 56.048 -0.016 0.000 1.186 3562 H CB 1.121 30.962 29.762 0.130 0.000 1.799 3562 H HN -0.298 nan 8.280 nan 0.000 0.541 3563 I N 3.638 123.972 120.570 -0.393 0.000 2.389 3563 I HA 0.211 4.378 4.170 -0.005 0.000 0.288 3563 I C -0.141 175.854 176.117 -0.204 0.000 0.999 3563 I CA -0.360 60.862 61.300 -0.131 0.000 1.129 3563 I CB 1.278 39.342 38.000 0.106 0.000 1.288 3563 I HN 0.502 nan 8.210 nan 0.000 0.444 3564 S N 7.588 123.305 115.700 0.028 0.000 2.422 3564 S HA 0.565 5.032 4.470 -0.005 0.000 0.308 3564 S C -0.269 174.358 174.600 0.044 0.000 1.097 3564 S CA -0.580 57.676 58.200 0.093 0.000 1.099 3564 S CB 0.316 63.621 63.200 0.175 0.000 0.976 3564 S HN 0.408 nan 8.310 nan 0.000 0.471 3565 I N 5.610 126.190 120.570 0.017 0.000 2.308 3565 I HA 0.193 4.360 4.170 -0.005 0.000 0.293 3565 I C -0.379 175.725 176.117 -0.022 0.000 1.078 3565 I CA -0.501 60.779 61.300 -0.033 0.000 1.292 3565 I CB 1.142 39.105 38.000 -0.061 0.000 1.423 3565 I HN 0.338 nan 8.210 nan 0.000 0.493 3566 V N 6.651 126.545 119.914 -0.033 0.000 2.184 3566 V HA 0.537 4.654 4.120 -0.005 0.000 0.262 3566 V C 0.643 176.698 176.094 -0.065 0.000 1.209 3566 V CA -0.263 62.022 62.300 -0.026 0.000 1.070 3566 V CB 0.060 31.875 31.823 -0.012 0.000 1.244 3566 V HN 0.907 nan 8.190 nan 0.000 0.477 3567 G N 1.142 109.902 108.800 -0.067 0.000 2.704 3567 G HA2 0.515 4.472 3.960 -0.005 0.000 0.293 3567 G HA3 0.515 4.472 3.960 -0.005 0.000 0.293 3567 G C -0.849 174.025 174.900 -0.043 0.000 1.421 3567 G CA -0.556 44.493 45.100 -0.086 0.000 0.870 3567 G HN 0.263 nan 8.290 nan 0.000 0.492 3568 S N 0.137 115.831 115.700 -0.010 0.000 2.549 3568 S HA 0.396 4.863 4.470 -0.005 0.000 0.279 3568 S C 1.091 175.687 174.600 -0.006 0.000 1.321 3568 S CA 0.711 58.924 58.200 0.021 0.000 1.054 3568 S CB 1.148 64.386 63.200 0.062 0.000 0.899 3568 S HN 1.636 nan 8.310 nan 0.000 0.497 3569 S N 1.916 117.621 115.700 0.008 0.000 3.484 3569 S HA -0.144 4.323 4.470 -0.005 0.000 0.384 3569 S C 0.191 174.801 174.600 0.016 0.000 0.932 3569 S CA 0.168 58.381 58.200 0.022 0.000 1.293 3569 S CB -1.347 61.875 63.200 0.037 0.000 0.919 3569 S HN 0.664 nan 8.310 nan 0.000 0.540 3570 L N 1.526 122.749 121.223 -0.000 0.000 2.965 3570 L HA 0.558 4.895 4.340 -0.005 0.000 0.254 3570 L C 0.190 177.145 176.870 0.142 0.000 1.220 3570 L CA -0.085 54.754 54.840 -0.003 0.000 1.023 3570 L CB 1.258 43.204 42.059 -0.189 0.000 1.355 3570 L HN 0.375 nan 8.230 nan 0.000 0.545 3571 V N -1.401 118.586 119.914 0.121 0.000 3.178 3571 V HA 0.471 4.588 4.120 -0.005 0.000 0.302 3571 V C -0.269 175.898 176.094 0.120 0.000 1.262 3571 V CA -0.582 61.811 62.300 0.155 0.000 1.030 3571 V CB 2.785 34.685 31.823 0.129 0.000 1.074 3571 V HN 0.259 nan 8.190 nan 0.000 0.438 3572 S N 2.595 118.369 115.700 0.124 0.000 2.584 3572 S HA 0.142 4.609 4.470 -0.005 0.000 0.270 3572 S C 0.694 175.333 174.600 0.064 0.000 1.346 3572 S CA 0.236 58.483 58.200 0.078 0.000 1.018 3572 S CB 0.794 64.025 63.200 0.052 0.000 0.899 3572 S HN 0.780 nan 8.310 nan 0.000 0.542 3573 D N 1.529 121.958 120.400 0.048 0.000 2.133 3573 D HA -0.137 4.500 4.640 -0.005 0.000 0.195 3573 D C 1.314 177.631 176.300 0.029 0.000 0.997 3573 D CA 1.901 55.922 54.000 0.035 0.000 0.840 3573 D CB -0.527 40.289 40.800 0.028 0.000 0.947 3573 D HN 0.919 nan 8.370 nan 0.000 0.452 3574 D N -0.110 120.306 120.400 0.026 0.000 2.349 3574 D HA -0.089 4.548 4.640 -0.005 0.000 0.224 3574 D C 0.422 176.744 176.300 0.038 0.000 1.029 3574 D CA 0.155 54.168 54.000 0.021 0.000 0.879 3574 D CB 0.038 40.842 40.800 0.007 0.000 0.906 3574 D HN -0.117 nan 8.370 nan 0.000 0.528 3575 K N -0.822 119.618 120.400 0.067 0.000 3.407 3575 K HA -0.194 4.124 4.320 -0.005 0.000 0.312 3575 K C 0.686 177.410 176.600 0.208 0.000 1.302 3575 K CA 0.872 57.234 56.287 0.125 0.000 0.931 3575 K CB -1.942 30.614 32.500 0.093 0.000 1.257 3575 K HN 0.401 nan 8.250 nan 0.000 0.454 3576 Q N 0.027 119.861 119.800 0.057 0.000 2.392 3576 Q HA 0.197 4.534 4.340 -0.005 0.000 0.219 3576 Q C 0.498 176.170 176.000 -0.546 0.000 0.895 3576 Q CA 0.727 56.442 55.803 -0.147 0.000 0.929 3576 Q CB 0.777 29.447 28.738 -0.114 0.000 1.077 3576 Q HN 0.414 nan 8.270 nan 0.000 0.532 3577 K N -1.218 119.039 120.400 -0.238 0.000 2.367 3577 K HA 0.619 4.936 4.320 -0.005 0.000 0.272 3577 K C -0.256 176.414 176.600 0.117 0.000 1.046 3577 K CA -0.206 55.968 56.287 -0.188 0.000 0.895 3577 K CB 2.154 34.579 32.500 -0.124 0.000 1.512 3577 K HN 0.101 nan 8.250 nan 0.000 0.433 3578 G N 0.348 109.221 108.800 0.121 0.000 2.526 3578 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.250 3578 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.250 3578 G C -0.025 175.019 174.900 0.240 0.000 1.289 3578 G CA 0.007 45.213 45.100 0.176 0.000 0.947 3578 G HN 0.511 nan 8.290 nan 0.000 0.517 3579 F N 1.899 121.913 119.950 0.106 0.000 2.095 3579 F HA 0.051 4.575 4.527 -0.004 0.000 0.298 3579 F C 2.661 178.546 175.800 0.141 0.000 1.104 3579 F CA 3.484 61.548 58.000 0.107 0.000 1.232 3579 F CB -0.604 38.434 39.000 0.063 0.000 0.987 3579 F HN 0.767 nan 8.300 nan 0.000 0.475 3580 G N -0.841 108.165 108.800 0.343 0.000 2.442 3580 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.219 3580 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.219 3580 G C 1.602 176.521 174.900 0.032 0.000 1.141 3580 G CA 1.177 46.393 45.100 0.193 0.000 0.763 3580 G HN 0.485 nan 8.290 nan 0.000 0.554 3581 H N -0.071 119.035 119.070 0.060 0.000 2.363 3581 H HA -0.000 4.553 4.556 -0.005 0.000 0.301 3581 H C 2.894 178.206 175.328 -0.027 0.000 1.074 3581 H CA 1.352 57.396 56.048 -0.008 0.000 1.354 3581 H CB 0.035 29.786 29.762 -0.018 0.000 1.397 3581 H HN 0.296 nan 8.280 nan 0.000 0.516 3582 Q N 0.248 120.099 119.800 0.085 0.000 2.084 3582 Q HA -0.136 4.201 4.340 -0.005 0.000 0.202 3582 Q C 2.329 178.300 176.000 -0.048 0.000 0.978 3582 Q CA 0.881 56.680 55.803 -0.008 0.000 0.844 3582 Q CB -0.700 28.002 28.738 -0.060 0.000 0.898 3582 Q HN 0.373 nan 8.270 nan 0.000 0.426 3583 F N 1.134 120.928 119.950 -0.261 0.000 2.075 3583 F HA -0.178 4.346 4.527 -0.004 0.000 0.297 3583 F C 2.203 177.964 175.800 -0.065 0.000 1.113 3583 F CA 1.101 58.961 58.000 -0.233 0.000 1.218 3583 F CB -0.452 38.371 39.000 -0.294 0.000 0.984 3583 F HN 0.027 nan 8.300 nan 0.000 0.472 3584 I N 0.361 120.822 120.570 -0.181 0.000 2.226 3584 I HA -0.361 3.806 4.170 -0.005 0.000 0.245 3584 I C 2.030 178.131 176.117 -0.026 0.000 1.100 3584 I CA 1.621 62.804 61.300 -0.196 0.000 1.374 3584 I CB -0.457 37.455 38.000 -0.148 0.000 1.057 3584 I HN 0.210 nan 8.210 nan 0.000 0.413 3585 N N 1.256 119.953 118.700 -0.004 0.000 2.142 3585 N HA -0.130 4.607 4.740 -0.005 0.000 0.186 3585 N C 1.890 177.405 175.510 0.009 0.000 1.023 3585 N CA 1.589 54.697 53.050 0.098 0.000 0.852 3585 N CB -0.408 38.120 38.487 0.068 0.000 0.998 3585 N HN 0.465 nan 8.380 nan 0.000 0.424 3586 A N 1.605 124.375 122.820 -0.084 0.000 1.933 3586 A HA -0.081 4.236 4.320 -0.005 0.000 0.218 3586 A C 2.277 179.768 177.584 -0.156 0.000 1.175 3586 A CA 1.105 53.083 52.037 -0.099 0.000 0.628 3586 A CB -0.324 18.628 19.000 -0.079 0.000 0.814 3586 A HN 0.106 nan 8.150 nan 0.000 0.444 3587 M N -0.501 118.908 119.600 -0.318 0.000 2.117 3587 M HA -0.168 4.309 4.480 -0.005 0.000 0.262 3587 M C 1.805 178.000 176.300 -0.175 0.000 1.065 3587 M CA 2.093 57.205 55.300 -0.313 0.000 1.114 3587 M CB -1.332 30.944 32.600 -0.540 0.000 1.361 3587 M HN 0.579 nan 8.290 nan 0.000 0.408 3588 D N 0.132 120.457 120.400 -0.125 0.000 2.117 3588 D HA -0.064 4.573 4.640 -0.005 0.000 0.198 3588 D C 1.810 178.031 176.300 -0.131 0.000 0.982 3588 D CA 1.579 55.476 54.000 -0.172 0.000 0.828 3588 D CB 0.115 40.788 40.800 -0.213 0.000 0.967 3588 D HN 0.288 nan 8.370 nan 0.000 0.464 3589 A N -0.170 122.605 122.820 -0.076 0.000 2.125 3589 A HA -0.111 4.206 4.320 -0.005 0.000 0.219 3589 A C 1.755 179.308 177.584 -0.053 0.000 1.156 3589 A CA 0.980 52.984 52.037 -0.054 0.000 0.671 3589 A CB -0.321 18.663 19.000 -0.027 0.000 0.794 3589 A HN 0.263 nan 8.150 nan 0.000 0.459 3590 N N -0.922 117.740 118.700 -0.062 0.000 2.268 3590 N HA 0.175 4.912 4.740 -0.005 0.000 0.204 3590 N C 0.941 176.421 175.510 -0.050 0.000 1.124 3590 N CA 0.857 53.882 53.050 -0.042 0.000 0.838 3590 N CB 0.628 39.101 38.487 -0.023 0.000 0.994 3590 N HN 0.586 nan 8.380 nan 0.000 0.489 3591 G N 0.979 109.730 108.800 -0.082 0.000 2.141 3591 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.231 3591 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.231 3591 G C -0.385 174.446 174.900 -0.114 0.000 0.984 3591 G CA -0.117 44.927 45.100 -0.092 0.000 0.660 3591 G HN 0.288 nan 8.290 nan 0.000 0.525 3592 L N 0.812 121.953 121.223 -0.137 0.000 2.377 3592 L HA 0.743 5.080 4.340 -0.005 0.000 0.270 3592 L C 0.204 176.945 176.870 -0.214 0.000 0.991 3592 L CA -1.421 53.320 54.840 -0.165 0.000 0.851 3592 L CB 1.244 43.216 42.059 -0.145 0.000 1.218 3592 L HN 0.239 nan 8.230 nan 0.000 0.420 3593 R N 4.888 125.224 120.500 -0.275 0.000 2.210 3593 R HA 0.682 5.019 4.340 -0.005 0.000 0.338 3593 R C -1.190 174.990 176.300 -0.200 0.000 1.062 3593 R CA -0.269 55.587 56.100 -0.406 0.000 0.902 3593 R CB 0.461 30.378 30.300 -0.638 0.000 1.050 3593 R HN 0.587 nan 8.270 nan 0.000 0.461 3594 V N 0.016 119.940 119.914 0.016 0.000 3.007 3594 V HA 0.495 4.612 4.120 -0.005 0.000 0.311 3594 V C -0.840 175.395 176.094 0.235 0.000 1.120 3594 V CA -1.318 61.022 62.300 0.066 0.000 0.980 3594 V CB 2.163 33.936 31.823 -0.083 0.000 1.033 3594 V HN 0.519 nan 8.190 nan 0.000 0.429 3595 D N 1.304 121.795 120.400 0.152 0.000 2.341 3595 D HA 0.653 5.290 4.640 -0.005 0.000 0.245 3595 D C -0.458 175.738 176.300 -0.174 0.000 1.106 3595 D CA 0.138 54.189 54.000 0.084 0.000 0.905 3595 D CB 1.807 42.747 40.800 0.234 0.000 1.202 3595 D HN 0.589 nan 8.370 nan 0.000 0.426 3596 V N 1.250 121.061 119.914 -0.173 0.000 2.686 3596 V HA 0.411 4.528 4.120 -0.005 0.000 0.306 3596 V C -0.310 175.717 176.094 -0.112 0.000 1.065 3596 V CA -0.846 61.335 62.300 -0.198 0.000 0.894 3596 V CB 1.899 33.738 31.823 0.026 0.000 1.004 3596 V HN 0.670 nan 8.190 nan 0.000 0.424 3597 S N 3.650 119.298 115.700 -0.087 0.000 2.509 3597 S HA 0.911 5.378 4.470 -0.005 0.000 0.297 3597 S C -0.777 173.861 174.600 0.062 0.000 1.118 3597 S CA -0.759 57.500 58.200 0.100 0.000 1.074 3597 S CB 2.039 65.422 63.200 0.305 0.000 1.038 3597 S HN 1.035 nan 8.310 nan 0.000 0.498 3598 V N 1.826 121.771 119.914 0.053 0.000 3.077 3598 V HA 0.697 4.814 4.120 -0.005 0.000 0.299 3598 V C -1.964 174.155 176.094 0.041 0.000 1.276 3598 V CA -0.791 61.535 62.300 0.043 0.000 0.993 3598 V CB 2.466 34.321 31.823 0.052 0.000 1.076 3598 V HN 1.002 nan 8.190 nan 0.000 0.434 3599 R N 2.194 122.715 120.500 0.035 0.000 2.589 3599 R HA 0.603 4.940 4.340 -0.005 0.000 0.293 3599 R C 0.845 177.164 176.300 0.031 0.000 0.963 3599 R CA 0.199 56.318 56.100 0.031 0.000 0.905 3599 R CB 1.864 32.182 30.300 0.030 0.000 1.144 3599 R HN 0.863 nan 8.270 nan 0.000 0.459 3600 S N -0.915 114.802 115.700 0.028 0.000 2.524 3600 S HA 0.046 4.513 4.470 -0.005 0.000 0.216 3600 S C 0.694 175.301 174.600 0.012 0.000 0.987 3600 S CA -0.050 58.169 58.200 0.031 0.000 0.909 3600 S CB 0.030 63.250 63.200 0.034 0.000 0.781 3600 S HN 0.555 nan 8.310 nan 0.000 0.521 3601 S N 0.754 116.449 115.700 -0.008 0.000 2.767 3601 S HA 0.491 4.958 4.470 -0.005 0.000 0.300 3601 S C -0.405 174.176 174.600 -0.031 0.000 1.123 3601 S CA -0.924 57.248 58.200 -0.046 0.000 0.992 3601 S CB 0.640 63.789 63.200 -0.085 0.000 1.138 3601 S HN 0.341 nan 8.310 nan 0.000 0.550 3602 E N -0.223 119.929 120.200 -0.079 0.000 2.415 3602 E HA 0.317 4.664 4.350 -0.005 0.000 0.262 3602 E C -1.031 175.644 176.600 0.124 0.000 1.038 3602 E CA -0.171 56.235 56.400 0.011 0.000 0.921 3602 E CB 0.558 30.236 29.700 -0.036 0.000 0.950 3602 E HN 0.409 nan 8.360 nan 0.000 0.438 3603 L N 1.384 122.763 121.223 0.260 0.000 2.401 3603 L HA 0.662 4.999 4.340 -0.005 0.000 0.266 3603 L C -1.555 175.486 176.870 0.285 0.000 0.991 3603 L CA -0.385 54.624 54.840 0.281 0.000 0.818 3603 L CB 1.941 44.077 42.059 0.127 0.000 1.321 3603 L HN 0.605 nan 8.230 nan 0.000 0.413 3604 A N 3.603 126.563 122.820 0.232 0.000 2.539 3604 A HA 0.826 5.143 4.320 -0.005 0.000 0.296 3604 A C -1.763 175.895 177.584 0.124 0.000 1.073 3604 A CA -0.583 51.487 52.037 0.055 0.000 0.700 3604 A CB 1.895 20.770 19.000 -0.208 0.000 1.296 3604 A HN 0.455 nan 8.150 nan 0.000 0.405 3605 V N 2.946 122.932 119.914 0.121 0.000 2.398 3605 V HA 0.399 4.516 4.120 -0.005 0.000 0.286 3605 V C -0.195 176.080 176.094 0.300 0.000 1.026 3605 V CA -0.541 61.867 62.300 0.181 0.000 0.868 3605 V CB 1.321 33.200 31.823 0.094 0.000 0.982 3605 V HN 1.075 nan 8.190 nan 0.000 0.443 3606 D N 3.635 124.252 120.400 0.362 0.000 2.433 3606 D HA 0.111 4.748 4.640 -0.005 0.000 0.255 3606 D C 0.883 177.268 176.300 0.142 0.000 1.226 3606 D CA -0.519 53.660 54.000 0.299 0.000 1.015 3606 D CB 0.802 41.748 40.800 0.243 0.000 1.091 3606 D HN 0.401 nan 8.370 nan 0.000 0.527 3607 E N -0.460 119.732 120.200 -0.013 0.000 2.338 3607 E HA -0.081 4.267 4.350 -0.005 0.000 0.197 3607 E C 1.347 177.940 176.600 -0.012 0.000 1.007 3607 E CA 1.012 57.401 56.400 -0.019 0.000 0.849 3607 E CB -0.216 29.422 29.700 -0.103 0.000 0.774 3607 E HN 0.602 nan 8.360 nan 0.000 0.506 3608 A N 0.129 122.951 122.820 0.003 0.000 2.307 3608 A HA 0.357 4.674 4.320 -0.005 0.000 0.218 3608 A C 1.601 179.186 177.584 0.002 0.000 1.228 3608 A CA 0.718 52.753 52.037 -0.002 0.000 0.857 3608 A CB -0.099 18.904 19.000 0.006 0.000 0.897 3608 A HN 0.235 nan 8.150 nan 0.000 0.495 3609 G N -0.391 108.429 108.800 0.032 0.000 2.148 3609 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.254 3609 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.254 3609 G C 0.264 175.203 174.900 0.065 0.000 0.981 3609 G CA 0.330 45.452 45.100 0.036 0.000 0.670 3609 G HN 0.631 nan 8.290 nan 0.000 0.528 3610 R N -0.208 120.351 120.500 0.098 0.000 2.457 3610 R HA 0.557 4.894 4.340 -0.005 0.000 0.284 3610 R C -0.053 176.341 176.300 0.157 0.000 1.024 3610 R CA -0.501 55.656 56.100 0.094 0.000 1.025 3610 R CB 0.788 31.127 30.300 0.064 0.000 1.063 3610 R HN 0.123 nan 8.270 nan 0.000 0.493 3611 K N 1.728 122.175 120.400 0.077 0.000 2.130 3611 K HA 0.302 4.619 4.320 -0.005 0.000 0.268 3611 K C -0.517 176.092 176.600 0.015 0.000 0.983 3611 K CA -0.271 56.080 56.287 0.105 0.000 0.893 3611 K CB 1.098 33.640 32.500 0.071 0.000 1.066 3611 K HN 0.468 nan 8.250 nan 0.000 0.450 3612 H N 0.232 119.289 119.070 -0.021 0.000 2.637 3612 H HA 0.385 4.938 4.556 -0.005 0.000 0.363 3612 H C -0.549 174.883 175.328 0.173 0.000 1.131 3612 H CA -0.850 55.159 56.048 -0.065 0.000 1.183 3612 H CB 2.244 31.690 29.762 -0.528 0.000 1.637 3612 H HN 0.753 nan 8.280 nan 0.000 0.531 3613 T N -0.549 114.143 114.554 0.229 0.000 2.908 3613 T HA 0.336 4.683 4.350 -0.005 0.000 0.290 3613 T C -0.194 174.373 174.700 -0.223 0.000 1.034 3613 T CA -1.217 60.933 62.100 0.082 0.000 1.010 3613 T CB 2.577 71.441 68.868 -0.006 0.000 1.068 3613 T HN 0.408 nan 8.240 nan 0.000 0.481 3614 K N 2.187 122.187 120.400 -0.667 0.000 2.285 3614 K HA 0.248 4.565 4.320 -0.005 0.000 0.286 3614 K C -0.061 176.289 176.600 -0.416 0.000 1.072 3614 K CA -0.658 55.085 56.287 -0.907 0.000 0.913 3614 K CB 0.377 32.145 32.500 -1.220 0.000 1.067 3614 K HN 0.808 nan 8.250 nan 0.000 0.479 3615 D N 3.300 123.530 120.400 -0.283 0.000 2.414 3615 D HA 0.031 4.668 4.640 -0.005 0.000 0.251 3615 D C 0.956 177.171 176.300 -0.143 0.000 1.252 3615 D CA -0.192 53.713 54.000 -0.159 0.000 0.999 3615 D CB 0.546 41.289 40.800 -0.095 0.000 1.093 3615 D HN 0.382 nan 8.370 nan 0.000 0.515 3616 A N 0.139 122.904 122.820 -0.092 0.000 1.978 3616 A HA -0.219 4.098 4.320 -0.005 0.000 0.220 3616 A C 1.474 179.017 177.584 -0.068 0.000 1.170 3616 A CA 1.238 53.232 52.037 -0.072 0.000 0.636 3616 A CB -0.706 18.265 19.000 -0.047 0.000 0.810 3616 A HN 0.591 nan 8.150 nan 0.000 0.448 3617 N N -0.509 118.152 118.700 -0.065 0.000 2.322 3617 N HA 0.185 4.922 4.740 -0.005 0.000 0.216 3617 N C 1.089 176.559 175.510 -0.066 0.000 1.144 3617 N CA 0.851 53.870 53.050 -0.051 0.000 0.830 3617 N CB 0.200 38.668 38.487 -0.031 0.000 1.034 3617 N HN 0.604 nan 8.380 nan 0.000 0.484 3618 G N 0.804 109.535 108.800 -0.115 0.000 2.186 3618 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.266 3618 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.266 3618 G C -0.335 174.462 174.900 -0.172 0.000 0.982 3618 G CA 0.290 45.294 45.100 -0.160 0.000 0.670 3618 G HN 0.307 nan 8.290 nan 0.000 0.533 3619 D N -0.619 119.710 120.400 -0.119 0.000 2.255 3619 D HA 0.391 5.028 4.640 -0.005 0.000 0.249 3619 D C 0.236 176.479 176.300 -0.095 0.000 1.078 3619 D CA -0.285 53.701 54.000 -0.023 0.000 0.896 3619 D CB 0.558 41.376 40.800 0.030 0.000 1.194 3619 D HN 0.280 nan 8.370 nan 0.000 0.429 3620 W N 1.730 123.056 121.300 0.043 0.000 2.345 3620 W HA 0.337 4.993 4.660 -0.007 0.000 0.308 3620 W C 0.349 176.856 176.519 -0.021 0.000 1.273 3620 W CA -0.399 56.925 57.345 -0.035 0.000 1.243 3620 W CB 0.643 30.045 29.460 -0.095 0.000 1.260 3620 W HN 0.062 nan 8.180 nan 0.000 0.509 3621 V N 0.877 120.880 119.914 0.150 0.000 3.126 3621 V HA 0.615 4.732 4.120 -0.005 0.000 0.314 3621 V C -0.677 175.404 176.094 -0.021 0.000 1.138 3621 V CA -1.445 60.900 62.300 0.075 0.000 1.034 3621 V CB 1.890 33.721 31.823 0.013 0.000 1.075 3621 V HN 0.499 nan 8.190 nan 0.000 0.442 3622 Q N 0.389 120.131 119.800 -0.097 0.000 2.345 3622 Q HA 0.541 4.878 4.340 -0.005 0.000 0.268 3622 Q C -0.843 175.094 176.000 -0.104 0.000 1.054 3622 Q CA -0.966 54.711 55.803 -0.210 0.000 0.835 3622 Q CB 1.708 30.264 28.738 -0.304 0.000 1.339 3622 Q HN 0.728 nan 8.270 nan 0.000 0.447 3623 K N -0.704 119.640 120.400 -0.093 0.000 3.071 3623 K HA -0.199 4.118 4.320 -0.005 0.000 0.265 3623 K C -0.920 175.661 176.600 -0.031 0.000 1.060 3623 K CA 0.869 57.128 56.287 -0.048 0.000 0.767 3623 K CB -2.009 30.467 32.500 -0.040 0.000 1.241 3623 K HN 0.756 nan 8.250 nan 0.000 0.486 3624 A N 1.300 124.101 122.820 -0.031 0.000 2.437 3624 A HA 0.232 4.549 4.320 -0.005 0.000 0.303 3624 A C 1.362 178.938 177.584 -0.014 0.000 1.324 3624 A CA -0.280 51.743 52.037 -0.023 0.000 0.983 3624 A CB 0.254 19.235 19.000 -0.031 0.000 1.142 3624 A HN 0.150 nan 8.150 nan 0.000 0.541 3625 E N 2.133 122.328 120.200 -0.008 0.000 2.268 3625 E HA -0.169 4.179 4.350 -0.005 0.000 0.195 3625 E C 1.257 177.857 176.600 0.001 0.000 0.995 3625 E CA 1.176 57.575 56.400 -0.000 0.000 0.836 3625 E CB -0.070 29.631 29.700 0.002 0.000 0.763 3625 E HN 0.945 nan 8.360 nan 0.000 0.491 3626 N N 0.678 119.375 118.700 -0.005 0.000 2.550 3626 N HA -0.105 4.632 4.740 -0.005 0.000 0.186 3626 N C 0.826 176.333 175.510 -0.004 0.000 1.110 3626 N CA 0.601 53.649 53.050 -0.004 0.000 0.912 3626 N CB -0.276 38.205 38.487 -0.009 0.000 0.968 3626 N HN -0.009 nan 8.380 nan 0.000 0.448 3627 N N -0.432 118.263 118.700 -0.007 0.000 2.280 3627 N HA 0.075 4.812 4.740 -0.005 0.000 0.192 3627 N C -0.469 175.047 175.510 0.009 0.000 1.109 3627 N CA 0.204 53.250 53.050 -0.008 0.000 0.855 3627 N CB 0.799 39.271 38.487 -0.025 0.000 0.974 3627 N HN 0.421 nan 8.380 nan 0.000 0.482 3628 K N 0.082 120.492 120.400 0.017 0.000 2.435 3628 K HA 0.538 4.855 4.320 -0.005 0.000 0.251 3628 K C -1.666 174.953 176.600 0.030 0.000 0.954 3628 K CA -0.640 55.664 56.287 0.029 0.000 0.820 3628 K CB 2.701 35.222 32.500 0.035 0.000 1.292 3628 K HN -0.247 nan 8.250 nan 0.000 0.436 3629 V N 1.322 121.256 119.914 0.033 0.000 2.789 3629 V HA 0.516 4.633 4.120 -0.005 0.000 0.311 3629 V C -1.479 174.631 176.094 0.027 0.000 1.073 3629 V CA -0.383 61.932 62.300 0.025 0.000 0.921 3629 V CB 2.111 33.947 31.823 0.020 0.000 1.009 3629 V HN 0.779 nan 8.190 nan 0.000 0.426 3630 S N 6.567 122.285 115.700 0.030 0.000 2.498 3630 S HA 0.641 5.108 4.470 -0.005 0.000 0.324 3630 S C -0.764 173.832 174.600 -0.007 0.000 1.071 3630 S CA -0.585 57.648 58.200 0.055 0.000 1.113 3630 S CB 0.195 63.456 63.200 0.101 0.000 0.976 3630 S HN 0.624 nan 8.310 nan 0.000 0.462 3631 L N 3.738 124.921 121.223 -0.067 0.000 2.312 3631 L HA 0.624 4.961 4.340 -0.005 0.000 0.281 3631 L C 0.405 177.170 176.870 -0.175 0.000 1.070 3631 L CA -0.425 54.313 54.840 -0.171 0.000 0.805 3631 L CB 1.617 43.504 42.059 -0.287 0.000 1.174 3631 L HN 0.548 nan 8.230 nan 0.000 0.434 3632 S N 1.467 117.025 115.700 -0.238 0.000 2.618 3632 S HA 0.567 5.034 4.470 -0.005 0.000 0.277 3632 S C -1.901 172.496 174.600 -0.338 0.000 1.138 3632 S CA -0.629 57.463 58.200 -0.180 0.000 0.844 3632 S CB 1.083 64.270 63.200 -0.022 0.000 1.127 3632 S HN 0.428 nan 8.310 nan 0.000 0.474 3633 W N 3.176 124.475 121.300 -0.002 0.000 2.292 3633 W HA 0.306 4.963 4.660 -0.005 0.000 0.352 3633 W C 0.320 176.840 176.519 0.001 0.000 0.962 3633 W CA -0.675 56.666 57.345 -0.007 0.000 1.496 3633 W CB -0.175 29.273 29.460 -0.020 0.000 1.381 3633 W HN 0.774 nan 8.180 nan 0.000 0.363 3634 D N 0.000 120.470 120.400 0.117 0.000 6.856 3634 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 3634 D CA 0.000 54.046 54.000 0.077 0.000 0.868 3634 D CB 0.000 40.820 40.800 0.034 0.000 0.688 3634 D HN 0.000 nan 8.370 nan 0.000 0.683