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 1asq_1_B DATA FIRST_RESID 1 DATA SEQUENCE SQIRHYKWEV EYMFWAPNcN ENIVMGINGQ FPGPTIRANA GDSVVVELTN DATA SEQUENCE KLHTEGVVIH WHGILQRGTP WADGTASISQ cAINPGETFF YNFTVDNPGT DATA SEQUENCE FFYHGHLGMQ RSAGLYGSLI VDPPQGKKEP FHYDGEINLL LSDWWHQSIH DATA SEQUENCE KQEVGLSSKP IRWIGEPQTI LLNGRGQFDc SIAAKYDSNL EPcKLKGSES DATA SEQUENCE cAPYIFHVSP KKTYRIRIAS TTALAALNFA IGNHQLLVVE ADGNYVQPFY DATA SEQUENCE TSDIDIYSGE SYSVLITTDQ NPSENYWVSV GTRARHPNTP PGLTLLNYLP DATA SEQUENCE NSVSKLPTSP PPQTPAWDDF DRSKNFTYRI TAAMGSPKPP VKFNRRIFLL DATA SEQUENCE NTQNVINGYV KWAINDVSLA LPPTPYLGAM KYNLLHAFDQ NPPPEVFPED DATA SEQUENCE YDIDTPPTNE KTRIGNGVYQ FKIGEVVDVI LQNANMMKEN LSETHPWHLH DATA SEQUENCE GHDFWVLGYG DGKFSAEEES SLNLKNPPLR NTVVIFPYGW TAIRFVADNP DATA SEQUENCE GVWAFHCHIE PHLHMGMGVV FAEGVEKVGR IPTKALAcGG TAKSLINNPK DATA SEQUENCE NP 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.583 174.600 -0.028 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 1 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 2 Q N 1.178 120.955 119.800 -0.038 0.000 2.594 2 Q HA 0.536 4.876 4.340 -0.001 0.000 0.278 2 Q C -2.072 173.890 176.000 -0.063 0.000 0.961 2 Q CA -0.580 55.197 55.803 -0.044 0.000 0.844 2 Q CB 1.496 30.213 28.738 -0.035 0.000 1.475 2 Q HN 0.743 nan 8.270 nan 0.000 0.389 3 I N 3.203 123.729 120.570 -0.073 0.000 2.339 3 I HA 0.449 4.618 4.170 -0.001 0.000 0.290 3 I C -0.410 175.636 176.117 -0.118 0.000 0.994 3 I CA -0.848 60.395 61.300 -0.094 0.000 1.191 3 I CB 1.026 38.978 38.000 -0.079 0.000 1.343 3 I HN 0.305 nan 8.210 nan 0.000 0.458 4 R N 4.472 124.875 120.500 -0.162 0.000 2.229 4 R HA 0.360 4.699 4.340 -0.001 0.000 0.328 4 R C -0.777 175.275 176.300 -0.414 0.000 1.009 4 R CA -0.805 55.130 56.100 -0.276 0.000 0.864 4 R CB 0.902 31.110 30.300 -0.154 0.000 1.085 4 R HN 0.542 nan 8.270 nan 0.000 0.453 5 H N 2.238 120.937 119.070 -0.618 0.000 2.539 5 H HA 0.380 4.935 4.556 -0.001 0.000 0.332 5 H C -1.216 173.656 175.328 -0.760 0.000 1.031 5 H CA -0.433 55.313 56.048 -0.503 0.000 1.206 5 H CB 0.562 30.174 29.762 -0.252 0.000 1.446 5 H HN 0.412 nan 8.280 nan 0.000 0.496 6 Y N 3.194 123.096 120.300 -0.663 0.000 2.393 6 Y HA 0.279 4.828 4.550 -0.001 0.000 0.341 6 Y C -0.195 175.348 175.900 -0.596 0.000 0.988 6 Y CA -1.044 56.710 58.100 -0.577 0.000 1.078 6 Y CB 1.626 39.523 38.460 -0.938 0.000 1.203 6 Y HN 0.494 nan 8.280 nan 0.000 0.453 7 K N 3.077 123.443 120.400 -0.057 0.000 2.316 7 K HA 0.402 4.722 4.320 -0.001 0.000 0.267 7 K C -2.030 174.765 176.600 0.325 0.000 1.025 7 K CA -0.289 56.038 56.287 0.068 0.000 0.896 7 K CB 0.492 33.083 32.500 0.152 0.000 1.124 7 K HN 0.508 nan 8.250 nan 0.000 0.451 8 W N 2.592 123.900 121.300 0.013 0.000 2.883 8 W HA 0.421 5.081 4.660 -0.001 0.000 0.335 8 W C -0.668 175.857 176.519 0.010 0.000 1.083 8 W CA -0.750 56.608 57.345 0.021 0.000 1.233 8 W CB 1.642 31.116 29.460 0.023 0.000 1.412 8 W HN 0.515 nan 8.180 nan 0.000 0.490 9 E N 1.494 121.793 120.200 0.165 0.000 2.222 9 E HA 0.566 4.915 4.350 -0.001 0.000 0.267 9 E C -1.158 175.437 176.600 -0.008 0.000 0.884 9 E CA -1.023 55.420 56.400 0.071 0.000 0.764 9 E CB 2.766 32.486 29.700 0.034 0.000 1.169 9 E HN 0.013 nan 8.360 nan 0.000 0.413 10 V N 2.058 121.958 119.914 -0.024 0.000 2.435 10 V HA 0.462 4.581 4.120 -0.001 0.000 0.290 10 V C -0.161 175.849 176.094 -0.141 0.000 1.030 10 V CA -0.506 61.736 62.300 -0.097 0.000 0.881 10 V CB 1.359 33.126 31.823 -0.094 0.000 0.983 10 V HN 0.738 nan 8.190 nan 0.000 0.445 11 E N 2.348 122.441 120.200 -0.178 0.000 2.352 11 E HA 0.452 4.801 4.350 -0.001 0.000 0.280 11 E C -1.773 174.715 176.600 -0.185 0.000 0.930 11 E CA -0.740 55.549 56.400 -0.185 0.000 0.765 11 E CB 1.851 31.489 29.700 -0.103 0.000 1.219 11 E HN 0.559 nan 8.360 nan 0.000 0.434 12 Y N 2.996 123.232 120.300 -0.106 0.000 2.480 12 Y HA 0.219 4.768 4.550 -0.001 0.000 0.338 12 Y C 0.649 176.472 175.900 -0.129 0.000 1.220 12 Y CA 0.469 58.502 58.100 -0.112 0.000 1.430 12 Y CB 0.638 39.028 38.460 -0.117 0.000 1.311 12 Y HN 0.417 nan 8.280 nan 0.000 0.575 13 M N 0.964 120.594 119.600 0.050 0.000 2.622 13 M HA 0.564 5.044 4.480 -0.001 0.000 0.276 13 M C -1.878 174.400 176.300 -0.038 0.000 1.265 13 M CA -0.962 54.337 55.300 -0.001 0.000 0.850 13 M CB 1.921 34.565 32.600 0.072 0.000 1.720 13 M HN 0.217 nan 8.290 nan 0.000 0.465 14 F N 1.754 121.799 119.950 0.158 0.000 2.412 14 F HA 0.578 5.104 4.527 -0.001 0.000 0.348 14 F C -0.327 175.624 175.800 0.251 0.000 1.102 14 F CA 0.514 58.600 58.000 0.144 0.000 1.196 14 F CB 0.826 39.877 39.000 0.084 0.000 1.144 14 F HN 0.486 nan 8.300 nan 0.000 0.541 15 W N 1.971 123.342 121.300 0.119 0.000 3.275 15 W HA 0.599 5.258 4.660 -0.001 0.000 0.306 15 W C -1.783 174.710 176.519 -0.045 0.000 1.259 15 W CA -1.289 56.054 57.345 -0.002 0.000 1.194 15 W CB 2.055 31.438 29.460 -0.128 0.000 1.375 15 W HN 0.455 nan 8.180 nan 0.000 0.564 16 A N 5.381 127.756 122.820 -0.742 0.000 2.802 16 A HA 0.473 4.792 4.320 -0.001 0.000 0.344 16 A C -2.101 175.221 177.584 -0.437 0.000 1.215 16 A CA -1.317 50.458 52.037 -0.437 0.000 0.821 16 A CB 0.856 19.652 19.000 -0.340 0.000 1.099 16 A HN 0.229 nan 8.150 nan 0.000 0.479 17 P HA -0.169 nan 4.420 nan 0.000 0.216 17 P C 0.707 177.946 177.300 -0.102 0.000 1.150 17 P CA 1.712 64.710 63.100 -0.169 0.000 0.837 17 P CB 0.020 31.384 31.700 -0.561 0.000 0.786 18 N N -2.812 115.834 118.700 -0.091 0.000 2.338 18 N HA 0.175 4.914 4.740 -0.001 0.000 0.251 18 N C -0.518 175.024 175.510 0.053 0.000 1.199 18 N CA -0.389 52.693 53.050 0.053 0.000 0.879 18 N CB -0.395 38.212 38.487 0.201 0.000 1.159 18 N HN -0.151 nan 8.380 nan 0.000 0.514 19 c N 0.389 118.961 118.600 -0.047 0.000 4.358 19 c HA -0.160 4.410 4.570 -0.001 0.000 0.287 19 c C -0.410 173.646 174.090 -0.057 0.000 1.414 19 c CA 0.107 56.393 56.329 -0.070 0.000 1.949 19 c CB -2.806 39.688 42.510 -0.027 0.000 1.274 19 c HN 0.671 nan 8.230 nan 0.000 0.793 20 N N 0.691 119.349 118.700 -0.069 0.000 2.399 20 N HA 0.301 5.041 4.740 -0.001 0.000 0.280 20 N C -0.475 174.977 175.510 -0.097 0.000 1.008 20 N CA -0.327 52.654 53.050 -0.116 0.000 0.894 20 N CB 1.457 39.782 38.487 -0.270 0.000 1.273 20 N HN 0.590 nan 8.380 nan 0.000 0.486 21 E N 1.976 122.127 120.200 -0.081 0.000 2.366 21 E HA 0.130 4.479 4.350 -0.001 0.000 0.266 21 E C -0.732 175.913 176.600 0.074 0.000 1.051 21 E CA -0.027 56.362 56.400 -0.018 0.000 0.884 21 E CB 0.704 30.383 29.700 -0.035 0.000 1.006 21 E HN 0.482 nan 8.360 nan 0.000 0.417 22 N N 1.979 120.794 118.700 0.192 0.000 3.364 22 N HA 0.294 5.033 4.740 -0.001 0.000 0.294 22 N C -1.463 174.203 175.510 0.260 0.000 1.562 22 N CA -0.539 52.659 53.050 0.247 0.000 0.862 22 N CB 0.950 39.658 38.487 0.368 0.000 1.691 22 N HN 0.513 nan 8.380 nan 0.000 0.572 23 I N -0.896 119.759 120.570 0.143 0.000 2.460 23 I HA 0.718 4.887 4.170 -0.001 0.000 0.298 23 I C -0.361 175.841 176.117 0.142 0.000 0.989 23 I CA -0.740 60.561 61.300 0.001 0.000 1.173 23 I CB 1.745 39.589 38.000 -0.261 0.000 1.338 23 I HN 0.063 nan 8.210 nan 0.000 0.456 24 V N 6.111 126.082 119.914 0.096 0.000 3.001 24 V HA 0.450 4.570 4.120 -0.001 0.000 0.314 24 V C -0.392 175.742 176.094 0.067 0.000 1.099 24 V CA -0.929 61.365 62.300 -0.009 0.000 0.989 24 V CB 2.457 34.058 31.823 -0.370 0.000 1.040 24 V HN 0.819 nan 8.190 nan 0.000 0.434 25 M N 3.557 123.155 119.600 -0.003 0.000 2.069 25 M HA 0.524 5.004 4.480 -0.001 0.000 0.349 25 M C 0.222 176.443 176.300 -0.133 0.000 1.194 25 M CA -0.218 55.007 55.300 -0.124 0.000 1.081 25 M CB 0.433 32.913 32.600 -0.199 0.000 1.500 25 M HN 0.813 nan 8.290 nan 0.000 0.438 26 G N 4.718 113.435 108.800 -0.139 0.000 2.434 26 G HA2 0.698 4.657 3.960 -0.001 0.000 0.330 26 G HA3 0.698 4.657 3.960 -0.001 0.000 0.330 26 G C -0.924 173.866 174.900 -0.184 0.000 1.155 26 G CA -0.656 44.353 45.100 -0.150 0.000 0.917 26 G HN 0.726 nan 8.290 nan 0.000 0.493 27 I N 1.021 121.446 120.570 -0.240 0.000 2.378 27 I HA 0.189 4.358 4.170 -0.001 0.000 0.291 27 I C -0.246 175.690 176.117 -0.301 0.000 0.992 27 I CA -0.682 60.425 61.300 -0.321 0.000 1.154 27 I CB 1.737 39.393 38.000 -0.574 0.000 1.315 27 I HN 0.458 nan 8.210 nan 0.000 0.448 28 N N 4.967 123.545 118.700 -0.203 0.000 2.727 28 N HA -0.193 4.546 4.740 -0.001 0.000 0.249 28 N C 0.835 176.287 175.510 -0.096 0.000 1.048 28 N CA 1.359 54.339 53.050 -0.117 0.000 0.714 28 N CB -0.998 37.418 38.487 -0.118 0.000 0.959 28 N HN 1.120 nan 8.380 nan 0.000 0.544 29 G N -1.011 107.731 108.800 -0.096 0.000 2.168 29 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.257 29 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.257 29 G C -0.156 174.660 174.900 -0.140 0.000 0.997 29 G CA 0.914 45.968 45.100 -0.077 0.000 0.708 29 G HN 0.893 nan 8.290 nan 0.000 0.520 30 Q N -1.470 118.205 119.800 -0.207 0.000 2.423 30 Q HA 0.796 5.136 4.340 -0.001 0.000 0.278 30 Q C -1.414 174.386 176.000 -0.332 0.000 1.097 30 Q CA -1.368 54.256 55.803 -0.297 0.000 0.809 30 Q CB 2.328 30.932 28.738 -0.224 0.000 1.391 30 Q HN 0.615 nan 8.270 nan 0.000 0.428 31 F N 1.826 121.378 119.950 -0.665 0.000 2.539 31 F HA 0.593 5.119 4.527 -0.001 0.000 0.318 31 F C -2.724 172.807 175.800 -0.448 0.000 1.135 31 F CA -2.063 55.562 58.000 -0.625 0.000 0.915 31 F CB 1.673 40.145 39.000 -0.880 0.000 1.176 31 F HN 0.480 nan 8.300 nan 0.000 0.440 32 P HA 0.311 nan 4.420 nan 0.000 0.275 32 P C -0.162 176.864 177.300 -0.456 0.000 1.270 32 P CA -0.333 62.204 63.100 -0.938 0.000 0.791 32 P CB 0.386 31.695 31.700 -0.651 0.000 1.089 33 G N 0.209 108.810 108.800 -0.332 0.000 2.690 33 G HA2 0.257 4.216 3.960 -0.001 0.000 0.239 33 G HA3 0.257 4.216 3.960 -0.001 0.000 0.239 33 G C -2.383 172.444 174.900 -0.122 0.000 1.233 33 G CA -0.676 44.300 45.100 -0.208 0.000 0.847 33 G HN 0.336 nan 8.290 nan 0.000 0.588 34 P HA 0.137 nan 4.420 nan 0.000 0.266 34 P C 0.215 177.629 177.300 0.190 0.000 1.195 34 P CA 0.124 63.226 63.100 0.005 0.000 0.768 34 P CB 0.496 32.191 31.700 -0.008 0.000 0.838 35 T N 3.580 118.232 114.554 0.164 0.000 2.884 35 T HA 0.292 4.641 4.350 -0.001 0.000 0.298 35 T C 0.605 175.426 174.700 0.201 0.000 0.998 35 T CA -0.030 62.190 62.100 0.201 0.000 1.124 35 T CB -0.048 68.894 68.868 0.124 0.000 0.931 35 T HN 0.203 nan 8.240 nan 0.000 0.531 36 I N 3.310 124.001 120.570 0.201 0.000 2.353 36 I HA 0.440 4.609 4.170 -0.001 0.000 0.293 36 I C 0.536 176.733 176.117 0.133 0.000 0.992 36 I CA -0.508 60.811 61.300 0.032 0.000 1.268 36 I CB 1.127 39.071 38.000 -0.094 0.000 1.387 36 I HN 0.361 nan 8.210 nan 0.000 0.478 37 R N 5.088 125.684 120.500 0.159 0.000 2.532 37 R HA 0.821 5.160 4.340 -0.001 0.000 0.297 37 R C -1.485 174.901 176.300 0.143 0.000 0.984 37 R CA -0.310 55.878 56.100 0.147 0.000 0.884 37 R CB 1.956 32.334 30.300 0.131 0.000 1.182 37 R HN 0.794 nan 8.270 nan 0.000 0.442 38 A N 3.279 126.169 122.820 0.117 0.000 2.567 38 A HA 0.559 4.879 4.320 -0.001 0.000 0.289 38 A C -1.479 176.149 177.584 0.074 0.000 1.177 38 A CA -1.013 51.075 52.037 0.085 0.000 0.694 38 A CB 1.633 20.671 19.000 0.063 0.000 1.292 38 A HN 0.796 nan 8.150 nan 0.000 0.425 39 N N -0.176 118.554 118.700 0.049 0.000 2.430 39 N HA 0.588 5.327 4.740 -0.001 0.000 0.298 39 N C -0.179 175.354 175.510 0.038 0.000 1.130 39 N CA -0.107 52.971 53.050 0.045 0.000 0.894 39 N CB 1.745 40.250 38.487 0.029 0.000 1.209 39 N HN 0.944 nan 8.380 nan 0.000 0.503 40 A N 0.493 123.340 122.820 0.047 0.000 2.540 40 A HA 0.440 4.759 4.320 -0.001 0.000 0.239 40 A C 1.427 179.020 177.584 0.014 0.000 1.061 40 A CA 0.808 52.867 52.037 0.037 0.000 0.758 40 A CB -0.895 18.134 19.000 0.048 0.000 0.991 40 A HN 0.991 nan 8.150 nan 0.000 0.502 41 G N 2.081 110.881 108.800 -0.000 0.000 2.232 41 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.226 41 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.226 41 G C 0.006 174.890 174.900 -0.026 0.000 0.996 41 G CA 0.280 45.373 45.100 -0.012 0.000 0.626 41 G HN 0.814 nan 8.290 nan 0.000 0.509 42 D N 0.987 121.370 120.400 -0.030 0.000 2.361 42 D HA 0.537 5.176 4.640 -0.001 0.000 0.239 42 D C 0.487 176.731 176.300 -0.094 0.000 1.200 42 D CA 0.638 54.606 54.000 -0.053 0.000 0.915 42 D CB 0.964 41.737 40.800 -0.045 0.000 1.170 42 D HN 0.199 nan 8.370 nan 0.000 0.444 43 S N -0.161 115.464 115.700 -0.124 0.000 2.472 43 S HA 0.493 4.963 4.470 -0.001 0.000 0.303 43 S C -0.385 174.046 174.600 -0.283 0.000 1.099 43 S CA -0.844 57.240 58.200 -0.193 0.000 1.077 43 S CB 1.579 64.697 63.200 -0.136 0.000 1.031 43 S HN 0.143 nan 8.310 nan 0.000 0.487 44 V N 3.570 123.162 119.914 -0.536 0.000 2.398 44 V HA 0.462 4.581 4.120 -0.001 0.000 0.286 44 V C -0.469 175.246 176.094 -0.632 0.000 1.026 44 V CA -0.555 61.365 62.300 -0.633 0.000 0.868 44 V CB 1.637 32.833 31.823 -1.046 0.000 0.982 44 V HN 0.685 nan 8.190 nan 0.000 0.443 45 V N 5.939 125.644 119.914 -0.349 0.000 2.378 45 V HA 0.471 4.591 4.120 -0.001 0.000 0.288 45 V C -0.362 175.571 176.094 -0.269 0.000 1.016 45 V CA -0.496 61.696 62.300 -0.181 0.000 0.840 45 V CB 1.949 33.794 31.823 0.037 0.000 0.994 45 V HN 0.596 nan 8.190 nan 0.000 0.431 46 V N 5.559 125.354 119.914 -0.199 0.000 2.378 46 V HA 0.423 4.542 4.120 -0.001 0.000 0.288 46 V C -0.065 175.927 176.094 -0.169 0.000 1.016 46 V CA -0.673 61.451 62.300 -0.292 0.000 0.840 46 V CB 1.851 33.476 31.823 -0.330 0.000 0.994 46 V HN 1.019 nan 8.190 nan 0.000 0.431 47 E N 5.153 125.121 120.200 -0.387 0.000 2.092 47 E HA 0.579 4.928 4.350 -0.001 0.000 0.271 47 E C -0.988 175.502 176.600 -0.183 0.000 0.919 47 E CA -0.809 55.251 56.400 -0.566 0.000 0.760 47 E CB 2.055 31.141 29.700 -1.024 0.000 1.106 47 E HN 0.432 nan 8.360 nan 0.000 0.408 48 L N 3.352 124.574 121.223 -0.001 0.000 2.264 48 L HA 0.331 4.670 4.340 -0.001 0.000 0.289 48 L C -0.776 176.156 176.870 0.103 0.000 1.044 48 L CA 0.111 55.058 54.840 0.179 0.000 0.807 48 L CB 1.661 43.949 42.059 0.380 0.000 1.192 48 L HN 0.574 nan 8.230 nan 0.000 0.425 49 T N 4.389 119.000 114.554 0.095 0.000 2.771 49 T HA 0.245 4.594 4.350 -0.001 0.000 0.281 49 T C -0.082 174.653 174.700 0.057 0.000 0.982 49 T CA -0.318 61.819 62.100 0.063 0.000 0.978 49 T CB 0.376 69.272 68.868 0.046 0.000 0.930 49 T HN 0.644 nan 8.240 nan 0.000 0.447 50 N N 2.772 121.499 118.700 0.044 0.000 2.399 50 N HA 0.074 4.813 4.740 -0.001 0.000 0.259 50 N C 0.703 176.199 175.510 -0.023 0.000 1.160 50 N CA -0.409 52.647 53.050 0.010 0.000 0.946 50 N CB 0.195 38.693 38.487 0.018 0.000 1.156 50 N HN 0.223 nan 8.380 nan 0.000 0.489 51 K N 3.608 123.970 120.400 -0.064 0.000 2.498 51 K HA 0.204 4.523 4.320 -0.001 0.000 0.207 51 K C -0.189 176.278 176.600 -0.221 0.000 1.033 51 K CA -0.169 56.055 56.287 -0.104 0.000 1.138 51 K CB 0.124 32.575 32.500 -0.082 0.000 0.860 51 K HN 0.569 nan 8.250 nan 0.000 0.490 52 L N -0.076 121.033 121.223 -0.190 0.000 2.439 52 L HA 0.199 4.538 4.340 -0.001 0.000 0.261 52 L C 1.507 178.278 176.870 -0.165 0.000 1.153 52 L CA -0.388 54.325 54.840 -0.212 0.000 0.808 52 L CB 0.467 42.450 42.059 -0.126 0.000 1.126 52 L HN 0.203 nan 8.230 nan 0.000 0.460 53 H N -0.680 118.430 119.070 0.067 0.000 2.370 53 H HA -0.042 4.513 4.556 -0.001 0.000 0.304 53 H C 1.402 176.752 175.328 0.036 0.000 1.055 53 H CA 1.494 57.571 56.048 0.047 0.000 1.373 53 H CB 0.307 30.096 29.762 0.044 0.000 1.423 53 H HN 0.777 nan 8.280 nan 0.000 0.533 54 T N -2.355 112.297 114.554 0.162 0.000 3.043 54 T HA 0.236 4.585 4.350 -0.001 0.000 0.272 54 T C 0.384 175.125 174.700 0.069 0.000 0.990 54 T CA -0.297 61.857 62.100 0.091 0.000 0.897 54 T CB 0.614 69.520 68.868 0.063 0.000 1.111 54 T HN 0.111 nan 8.240 nan 0.000 0.529 55 E N 0.869 121.117 120.200 0.079 0.000 2.191 55 E HA 0.592 4.942 4.350 -0.001 0.000 0.274 55 E C 0.108 176.731 176.600 0.038 0.000 0.948 55 E CA -1.013 55.428 56.400 0.068 0.000 0.802 55 E CB 1.732 31.497 29.700 0.108 0.000 1.137 55 E HN 0.420 nan 8.360 nan 0.000 0.397 56 G N 0.763 109.583 108.800 0.032 0.000 2.562 56 G HA2 0.463 4.422 3.960 -0.001 0.000 0.275 56 G HA3 0.463 4.422 3.960 -0.001 0.000 0.275 56 G C -0.933 173.974 174.900 0.012 0.000 1.196 56 G CA -0.246 44.864 45.100 0.017 0.000 0.908 56 G HN 0.332 nan 8.290 nan 0.000 0.524 57 V N -0.507 119.411 119.914 0.005 0.000 3.147 57 V HA 0.747 4.866 4.120 -0.001 0.000 0.306 57 V C -0.866 175.242 176.094 0.024 0.000 1.209 57 V CA -0.249 62.057 62.300 0.010 0.000 1.023 57 V CB 2.378 34.199 31.823 -0.004 0.000 1.059 57 V HN 1.312 nan 8.190 nan 0.000 0.435 58 V N 2.821 122.763 119.914 0.046 0.000 3.087 58 V HA 0.727 4.846 4.120 -0.001 0.000 0.306 58 V C -1.504 174.599 176.094 0.016 0.000 1.187 58 V CA -0.761 61.585 62.300 0.076 0.000 0.999 58 V CB 2.183 34.045 31.823 0.065 0.000 1.049 58 V HN 0.676 nan 8.190 nan 0.000 0.431 59 I N 2.578 123.061 120.570 -0.145 0.000 2.465 59 I HA 0.565 4.735 4.170 -0.001 0.000 0.291 59 I C -0.791 174.779 176.117 -0.910 0.000 1.014 59 I CA -0.204 60.788 61.300 -0.513 0.000 1.093 59 I CB 1.583 39.105 38.000 -0.797 0.000 1.267 59 I HN 1.061 nan 8.210 nan 0.000 0.431 60 H N 5.194 123.746 119.070 -0.863 0.000 2.492 60 H HA 0.476 5.031 4.556 -0.001 0.000 0.345 60 H C -1.618 173.088 175.328 -1.037 0.000 1.136 60 H CA -0.546 54.997 56.048 -0.841 0.000 1.202 60 H CB 1.142 30.692 29.762 -0.353 0.000 1.524 60 H HN 0.433 nan 8.280 nan 0.000 0.506 61 W N 4.902 125.600 121.300 -1.004 0.000 2.296 61 W HA 0.208 4.868 4.660 -0.001 0.000 0.333 61 W C -0.222 175.709 176.519 -0.980 0.000 0.931 61 W CA -0.949 55.932 57.345 -0.772 0.000 1.538 61 W CB -0.200 28.759 29.460 -0.835 0.000 1.417 61 W HN 0.674 nan 8.180 nan 0.000 0.380 62 H N 1.731 120.260 119.070 -0.901 0.000 3.046 62 H HA 0.334 4.889 4.556 -0.001 0.000 0.303 62 H C 1.430 176.471 175.328 -0.478 0.000 1.002 62 H CA 1.927 57.547 56.048 -0.712 0.000 1.460 62 H CB 0.477 29.654 29.762 -0.975 0.000 1.493 62 H HN 0.783 nan 8.280 nan 0.000 0.559 63 G N 4.621 113.206 108.800 -0.357 0.000 2.234 63 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.235 63 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.235 63 G C -0.035 174.568 174.900 -0.495 0.000 0.997 63 G CA 0.033 44.987 45.100 -0.245 0.000 0.623 63 G HN 0.545 nan 8.290 nan 0.000 0.514 64 I N 1.956 122.210 120.570 -0.528 0.000 2.441 64 I HA 0.314 4.483 4.170 -0.001 0.000 0.287 64 I C 1.947 177.814 176.117 -0.415 0.000 1.049 64 I CA -0.450 60.530 61.300 -0.534 0.000 1.381 64 I CB 1.080 38.763 38.000 -0.528 0.000 1.409 64 I HN 0.062 nan 8.210 nan 0.000 0.523 65 L N 4.999 125.987 121.223 -0.392 0.000 2.395 65 L HA -0.060 4.279 4.340 -0.001 0.000 0.218 65 L C 0.743 177.387 176.870 -0.377 0.000 1.130 65 L CA 0.257 54.843 54.840 -0.423 0.000 0.826 65 L CB -0.342 41.494 42.059 -0.372 0.000 0.941 65 L HN 0.586 nan 8.230 nan 0.000 0.451 66 Q N 0.266 119.932 119.800 -0.224 0.000 2.457 66 Q HA -0.221 4.118 4.340 -0.001 0.000 0.283 66 Q C 0.047 176.041 176.000 -0.009 0.000 1.234 66 Q CA 0.603 56.359 55.803 -0.078 0.000 0.877 66 Q CB -1.503 27.320 28.738 0.141 0.000 1.250 66 Q HN 0.331 nan 8.270 nan 0.000 0.481 67 R N 0.254 120.706 120.500 -0.080 0.000 2.446 67 R HA 0.263 4.603 4.340 -0.001 0.000 0.325 67 R C 1.548 177.843 176.300 -0.007 0.000 0.997 67 R CA 1.669 57.742 56.100 -0.044 0.000 1.010 67 R CB -0.324 29.933 30.300 -0.071 0.000 0.946 67 R HN 0.513 nan 8.270 nan 0.000 0.422 68 G N 2.107 110.927 108.800 0.034 0.000 2.268 68 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.240 68 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.240 68 G C 0.356 175.258 174.900 0.004 0.000 1.010 68 G CA 0.517 45.643 45.100 0.043 0.000 0.618 68 G HN 0.688 nan 8.290 nan 0.000 0.516 69 T N -1.224 113.240 114.554 -0.150 0.000 3.416 69 T HA 0.614 4.963 4.350 -0.001 0.000 0.245 69 T C -0.902 173.411 174.700 -0.644 0.000 1.081 69 T CA -0.284 61.442 62.100 -0.622 0.000 1.190 69 T CB 1.769 70.224 68.868 -0.689 0.000 1.068 69 T HN 0.251 nan 8.240 nan 0.000 0.580 70 P HA -0.143 nan 4.420 nan 0.000 0.217 70 P C 1.731 178.948 177.300 -0.138 0.000 1.148 70 P CA 1.091 64.086 63.100 -0.175 0.000 0.828 70 P CB -0.272 31.267 31.700 -0.270 0.000 0.783 71 W N 0.070 121.425 121.300 0.093 0.000 2.468 71 W HA 0.187 4.846 4.660 -0.001 0.000 0.262 71 W C 1.037 177.740 176.519 0.307 0.000 1.241 71 W CA 0.564 58.005 57.345 0.159 0.000 1.232 71 W CB -1.456 28.097 29.460 0.155 0.000 1.124 71 W HN -0.042 nan 8.180 nan 0.000 0.597 72 A N 0.684 123.545 122.820 0.070 0.000 2.423 72 A HA 0.058 4.377 4.320 -0.001 0.000 0.246 72 A C 1.379 179.243 177.584 0.466 0.000 1.278 72 A CA 0.569 52.874 52.037 0.447 0.000 0.903 72 A CB -0.601 18.470 19.000 0.119 0.000 0.997 72 A HN 0.092 nan 8.150 nan 0.000 0.510 73 D N 0.440 121.024 120.400 0.308 0.000 2.144 73 D HA 0.038 4.677 4.640 -0.001 0.000 0.199 73 D C 1.424 177.911 176.300 0.312 0.000 0.984 73 D CA 1.890 56.091 54.000 0.334 0.000 0.834 73 D CB -0.084 40.913 40.800 0.329 0.000 0.955 73 D HN 0.654 nan 8.370 nan 0.000 0.465 74 G N 0.101 109.064 108.800 0.271 0.000 2.203 74 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.231 74 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.231 74 G C 0.083 174.975 174.900 -0.013 0.000 1.058 74 G CA 0.457 45.649 45.100 0.153 0.000 0.781 74 G HN 0.549 nan 8.290 nan 0.000 0.496 75 T N -1.704 112.803 114.554 -0.078 0.000 2.788 75 T HA 0.793 5.142 4.350 -0.001 0.000 0.296 75 T C 0.453 175.118 174.700 -0.058 0.000 1.009 75 T CA 0.312 62.270 62.100 -0.237 0.000 0.949 75 T CB 1.932 70.552 68.868 -0.414 0.000 0.946 75 T HN 1.741 nan 8.240 nan 0.000 0.453 76 A N 2.936 125.760 122.820 0.007 0.000 2.477 76 A HA 0.530 4.849 4.320 -0.001 0.000 0.246 76 A C 1.286 178.861 177.584 -0.015 0.000 1.078 76 A CA -0.051 51.989 52.037 0.004 0.000 0.770 76 A CB -0.684 18.328 19.000 0.021 0.000 1.011 76 A HN 1.652 nan 8.150 nan 0.000 0.494 77 S N 0.306 115.981 115.700 -0.041 0.000 3.261 77 S HA -0.194 4.275 4.470 -0.001 0.000 0.287 77 S C 0.795 175.336 174.600 -0.099 0.000 1.281 77 S CA 1.597 59.737 58.200 -0.101 0.000 1.053 77 S CB -2.091 61.035 63.200 -0.124 0.000 1.251 77 S HN 0.725 nan 8.310 nan 0.000 0.659 78 I N 0.062 120.627 120.570 -0.009 0.000 3.738 78 I HA 0.051 4.220 4.170 -0.001 0.000 0.250 78 I C 2.057 178.183 176.117 0.016 0.000 1.117 78 I CA 0.710 62.060 61.300 0.082 0.000 1.624 78 I CB -0.348 37.668 38.000 0.027 0.000 1.637 78 I HN 0.315 nan 8.210 nan 0.000 0.431 79 S N 0.340 116.030 115.700 -0.017 0.000 2.458 79 S HA 0.059 4.528 4.470 -0.001 0.000 0.223 79 S C 0.561 175.219 174.600 0.098 0.000 1.019 79 S CA -0.100 58.111 58.200 0.017 0.000 0.937 79 S CB -0.181 63.036 63.200 0.030 0.000 0.788 79 S HN 0.600 nan 8.310 nan 0.000 0.511 80 Q N -1.155 118.684 119.800 0.065 0.000 2.575 80 Q HA 0.569 4.909 4.340 -0.001 0.000 0.290 80 Q C -1.498 174.507 176.000 0.009 0.000 0.963 80 Q CA -1.121 54.722 55.803 0.067 0.000 0.783 80 Q CB 0.740 29.511 28.738 0.055 0.000 1.467 80 Q HN 0.147 nan 8.270 nan 0.000 0.402 81 c N 1.594 120.200 118.600 0.009 0.000 2.652 81 c HA 0.685 5.254 4.570 -0.001 0.000 0.412 81 c C 1.010 175.067 174.090 -0.055 0.000 1.294 81 c CA 0.122 56.443 56.329 -0.013 0.000 2.127 81 c CB 0.031 42.545 42.510 0.008 0.000 2.691 81 c HN 0.804 nan 8.230 nan 0.000 0.615 82 A N 3.198 125.993 122.820 -0.042 0.000 2.445 82 A HA 0.462 4.781 4.320 -0.001 0.000 0.242 82 A C -0.047 177.500 177.584 -0.060 0.000 1.075 82 A CA -0.148 51.858 52.037 -0.051 0.000 0.777 82 A CB 0.028 19.019 19.000 -0.015 0.000 1.013 82 A HN 0.787 nan 8.150 nan 0.000 0.493 83 I N 2.496 123.019 120.570 -0.078 0.000 2.416 83 I HA 0.051 4.220 4.170 -0.001 0.000 0.288 83 I C 0.036 176.157 176.117 0.005 0.000 1.051 83 I CA -0.379 60.898 61.300 -0.039 0.000 1.375 83 I CB 0.378 38.355 38.000 -0.038 0.000 1.407 83 I HN 0.560 nan 8.210 nan 0.000 0.516 84 N N 7.908 126.622 118.700 0.024 0.000 2.503 84 N HA 0.218 4.958 4.740 -0.001 0.000 0.267 84 N C -2.446 173.082 175.510 0.029 0.000 1.214 84 N CA -1.714 51.352 53.050 0.027 0.000 0.959 84 N CB -0.008 38.498 38.487 0.032 0.000 1.142 84 N HN 0.247 nan 8.380 nan 0.000 0.455 85 P HA -0.015 nan 4.420 nan 0.000 0.259 85 P C 0.808 178.127 177.300 0.032 0.000 1.163 85 P CA 1.105 64.220 63.100 0.025 0.000 0.760 85 P CB 0.118 31.842 31.700 0.040 0.000 0.762 86 G N 2.091 110.907 108.800 0.027 0.000 2.225 86 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.254 86 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.254 86 G C 0.018 174.943 174.900 0.041 0.000 0.988 86 G CA -0.215 44.906 45.100 0.034 0.000 0.625 86 G HN 0.551 nan 8.290 nan 0.000 0.527 87 E N 0.593 120.822 120.200 0.048 0.000 2.248 87 E HA 0.572 4.921 4.350 -0.001 0.000 0.272 87 E C -0.401 176.244 176.600 0.075 0.000 1.008 87 E CA -0.285 56.153 56.400 0.063 0.000 0.856 87 E CB 1.231 30.976 29.700 0.075 0.000 1.120 87 E HN 0.133 nan 8.360 nan 0.000 0.397 88 T N 1.878 116.477 114.554 0.075 0.000 2.859 88 T HA 0.479 4.828 4.350 -0.001 0.000 0.281 88 T C -1.118 173.645 174.700 0.105 0.000 1.005 88 T CA -0.471 61.657 62.100 0.048 0.000 1.025 88 T CB 0.487 69.343 68.868 -0.021 0.000 0.977 88 T HN 0.282 nan 8.240 nan 0.000 0.458 89 F N 2.067 121.949 119.950 -0.114 0.000 2.588 89 F HA 0.693 5.219 4.527 -0.001 0.000 0.310 89 F C -1.910 173.764 175.800 -0.210 0.000 1.082 89 F CA -1.599 56.338 58.000 -0.105 0.000 0.929 89 F CB 1.312 40.228 39.000 -0.141 0.000 1.254 89 F HN 0.471 nan 8.300 nan 0.000 0.455 90 F N 4.518 124.217 119.950 -0.419 0.000 2.427 90 F HA 0.438 4.964 4.527 -0.001 0.000 0.346 90 F C -1.146 174.593 175.800 -0.102 0.000 1.120 90 F CA -0.616 57.281 58.000 -0.172 0.000 1.033 90 F CB 1.108 40.008 39.000 -0.166 0.000 1.126 90 F HN 0.262 nan 8.300 nan 0.000 0.462 91 Y N 2.859 123.401 120.300 0.403 0.000 2.342 91 Y HA 0.415 4.965 4.550 -0.001 0.000 0.338 91 Y C -0.340 175.691 175.900 0.219 0.000 0.965 91 Y CA -0.879 57.505 58.100 0.474 0.000 1.159 91 Y CB 0.942 39.707 38.460 0.508 0.000 1.157 91 Y HN 0.428 nan 8.280 nan 0.000 0.486 92 N N 5.222 124.159 118.700 0.396 0.000 2.346 92 N HA 0.540 5.280 4.740 -0.001 0.000 0.289 92 N C -1.348 174.206 175.510 0.075 0.000 1.027 92 N CA -0.610 52.501 53.050 0.102 0.000 0.864 92 N CB 1.886 40.484 38.487 0.185 0.000 1.370 92 N HN 0.527 nan 8.380 nan 0.000 0.481 93 F N -2.050 117.805 119.950 -0.157 0.000 2.693 93 F HA 0.589 5.116 4.527 -0.001 0.000 0.309 93 F C -0.657 175.035 175.800 -0.180 0.000 1.129 93 F CA -0.960 56.911 58.000 -0.214 0.000 0.948 93 F CB 0.938 39.753 39.000 -0.309 0.000 1.315 93 F HN -0.000 nan 8.300 nan 0.000 0.447 94 T N 2.153 116.735 114.554 0.047 0.000 2.837 94 T HA 0.557 4.906 4.350 -0.001 0.000 0.285 94 T C -0.394 174.331 174.700 0.042 0.000 0.984 94 T CA -0.650 61.437 62.100 -0.020 0.000 1.049 94 T CB 1.409 70.263 68.868 -0.024 0.000 0.947 94 T HN 0.816 nan 8.240 nan 0.000 0.472 95 V N 1.238 121.148 119.914 -0.006 0.000 2.348 95 V HA 0.374 4.493 4.120 -0.001 0.000 0.270 95 V C 0.325 176.397 176.094 -0.037 0.000 1.037 95 V CA -0.552 61.738 62.300 -0.016 0.000 0.872 95 V CB 0.842 32.669 31.823 0.005 0.000 1.002 95 V HN 0.699 nan 8.190 nan 0.000 0.464 96 D N 3.354 123.711 120.400 -0.072 0.000 2.120 96 D HA -0.037 4.602 4.640 -0.001 0.000 0.202 96 D C 0.726 177.018 176.300 -0.013 0.000 0.972 96 D CA 1.597 55.568 54.000 -0.049 0.000 0.837 96 D CB 0.208 40.963 40.800 -0.075 0.000 0.989 96 D HN 0.836 nan 8.370 nan 0.000 0.469 97 N N 0.783 119.482 118.700 -0.002 0.000 2.240 97 N HA 0.249 4.988 4.740 -0.001 0.000 0.302 97 N C -3.037 172.573 175.510 0.166 0.000 1.106 97 N CA -1.518 51.571 53.050 0.065 0.000 0.778 97 N CB 2.536 41.053 38.487 0.050 0.000 1.431 97 N HN -0.181 nan 8.380 nan 0.000 0.479 98 P HA 0.277 nan 4.420 nan 0.000 0.268 98 P C 0.229 177.570 177.300 0.068 0.000 1.208 98 P CA 0.581 63.768 63.100 0.144 0.000 0.777 98 P CB 0.642 32.404 31.700 0.103 0.000 0.875 99 G N 0.296 109.053 108.800 -0.070 0.000 2.343 99 G HA2 0.254 4.213 3.960 -0.001 0.000 0.289 99 G HA3 0.254 4.213 3.960 -0.001 0.000 0.289 99 G C -1.605 172.894 174.900 -0.669 0.000 1.295 99 G CA -0.610 44.179 45.100 -0.517 0.000 0.869 99 G HN 0.444 nan 8.290 nan 0.000 0.522 100 T N 1.421 115.478 114.554 -0.830 0.000 2.770 100 T HA 0.685 5.035 4.350 -0.001 0.000 0.297 100 T C -0.846 173.419 174.700 -0.726 0.000 0.997 100 T CA 0.111 61.889 62.100 -0.537 0.000 0.949 100 T CB 0.195 68.880 68.868 -0.305 0.000 0.941 100 T HN 0.367 nan 8.240 nan 0.000 0.457 101 F N 2.267 122.250 119.950 0.055 0.000 2.746 101 F HA 0.872 5.399 4.527 -0.001 0.000 0.378 101 F C -0.272 175.643 175.800 0.191 0.000 1.165 101 F CA -1.647 56.382 58.000 0.047 0.000 1.089 101 F CB 1.201 40.194 39.000 -0.012 0.000 1.439 101 F HN 0.578 nan 8.300 nan 0.000 0.516 102 F N -1.240 118.839 119.950 0.214 0.000 2.773 102 F HA 0.660 5.187 4.527 -0.001 0.000 0.314 102 F C -1.891 173.974 175.800 0.110 0.000 1.160 102 F CA -2.011 56.029 58.000 0.067 0.000 0.920 102 F CB 0.964 39.899 39.000 -0.109 0.000 1.323 102 F HN 0.446 nan 8.300 nan 0.000 0.457 103 Y N -0.347 120.122 120.300 0.282 0.000 2.562 103 Y HA 0.929 5.478 4.550 -0.001 0.000 0.343 103 Y C -0.868 175.144 175.900 0.187 0.000 1.025 103 Y CA -1.239 56.853 58.100 -0.012 0.000 1.082 103 Y CB 1.471 39.867 38.460 -0.107 0.000 1.264 103 Y HN 0.995 nan 8.280 nan 0.000 0.478 104 H N -1.340 117.839 119.070 0.181 0.000 3.014 104 H HA 0.647 5.202 4.556 -0.001 0.000 0.337 104 H C -0.410 175.010 175.328 0.155 0.000 1.320 104 H CA -1.266 54.913 56.048 0.219 0.000 1.128 104 H CB 0.832 30.780 29.762 0.309 0.000 1.862 104 H HN 1.088 nan 8.280 nan 0.000 0.536 105 G N -0.220 108.782 108.800 0.337 0.000 2.491 105 G HA2 0.272 4.232 3.960 -0.001 0.000 0.238 105 G HA3 0.272 4.232 3.960 -0.001 0.000 0.238 105 G C -0.286 174.799 174.900 0.308 0.000 1.277 105 G CA -0.085 45.143 45.100 0.214 0.000 0.851 105 G HN 0.895 nan 8.290 nan 0.000 0.573 106 H N 1.536 120.677 119.070 0.119 0.000 2.885 106 H HA 0.232 4.787 4.556 -0.001 0.000 0.237 106 H C -1.128 174.211 175.328 0.018 0.000 1.229 106 H CA -0.376 55.727 56.048 0.093 0.000 0.947 106 H CB 0.526 30.347 29.762 0.097 0.000 2.223 106 H HN 0.323 nan 8.280 nan 0.000 0.628 107 L N 0.148 121.428 121.223 0.095 0.000 2.386 107 L HA 0.599 4.938 4.340 -0.001 0.000 0.271 107 L C 0.938 177.814 176.870 0.010 0.000 0.993 107 L CA 0.825 55.697 54.840 0.054 0.000 0.819 107 L CB 1.499 43.587 42.059 0.048 0.000 1.294 107 L HN 0.426 nan 8.230 nan 0.000 0.414 108 G N 4.609 113.411 108.800 0.003 0.000 2.632 108 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.322 108 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.322 108 G C 0.445 175.311 174.900 -0.057 0.000 1.326 108 G CA 0.709 45.810 45.100 0.001 0.000 0.986 108 G HN 0.695 nan 8.290 nan 0.000 0.541 109 M N 0.804 120.343 119.600 -0.103 0.000 2.756 109 M HA 0.190 4.669 4.480 -0.001 0.000 0.320 109 M C 1.922 178.143 176.300 -0.131 0.000 1.245 109 M CA 0.031 55.232 55.300 -0.165 0.000 0.972 109 M CB 0.697 33.135 32.600 -0.271 0.000 1.327 109 M HN 0.603 nan 8.290 nan 0.000 0.505 110 Q N 0.913 120.673 119.800 -0.068 0.000 2.297 110 Q HA -0.181 4.159 4.340 -0.001 0.000 0.208 110 Q C 2.031 178.043 176.000 0.021 0.000 0.981 110 Q CA 1.376 57.166 55.803 -0.021 0.000 0.876 110 Q CB -0.102 28.638 28.738 0.004 0.000 0.921 110 Q HN 0.643 nan 8.270 nan 0.000 0.446 111 R N -0.472 120.054 120.500 0.043 0.000 2.115 111 R HA 0.018 4.357 4.340 -0.001 0.000 0.226 111 R C 1.989 178.421 176.300 0.220 0.000 1.100 111 R CA 1.464 57.656 56.100 0.153 0.000 0.980 111 R CB -0.298 30.078 30.300 0.128 0.000 0.875 111 R HN -0.074 nan 8.270 nan 0.000 0.445 112 S N 1.313 117.069 115.700 0.092 0.000 2.419 112 S HA -0.026 4.443 4.470 -0.001 0.000 0.233 112 S C 1.966 176.694 174.600 0.213 0.000 1.016 112 S CA 1.011 59.291 58.200 0.133 0.000 0.974 112 S CB -0.022 63.117 63.200 -0.101 0.000 0.786 112 S HN 0.576 nan 8.310 nan 0.000 0.492 113 A N 0.435 123.329 122.820 0.123 0.000 2.239 113 A HA 0.456 4.775 4.320 -0.001 0.000 0.209 113 A C 1.673 179.356 177.584 0.165 0.000 1.171 113 A CA 0.926 53.056 52.037 0.154 0.000 0.768 113 A CB -0.624 18.447 19.000 0.119 0.000 0.790 113 A HN 0.834 nan 8.150 nan 0.000 0.478 114 G N -2.178 106.693 108.800 0.118 0.000 2.192 114 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.193 114 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.193 114 G C -0.005 174.600 174.900 -0.492 0.000 0.999 114 G CA 0.008 45.028 45.100 -0.133 0.000 0.659 114 G HN 0.757 nan 8.290 nan 0.000 0.503 115 L N 2.639 123.713 121.223 -0.248 0.000 2.401 115 L HA 0.683 5.022 4.340 -0.001 0.000 0.283 115 L C -0.106 176.736 176.870 -0.047 0.000 1.151 115 L CA -1.137 53.609 54.840 -0.157 0.000 0.942 115 L CB -1.220 40.825 42.059 -0.025 0.000 1.283 115 L HN 0.468 nan 8.230 nan 0.000 0.442 116 Y N 1.602 121.897 120.300 -0.008 0.000 2.741 116 Y HA 0.877 5.426 4.550 -0.001 0.000 0.339 116 Y C -0.155 175.428 175.900 -0.529 0.000 1.226 116 Y CA -1.131 56.844 58.100 -0.210 0.000 1.072 116 Y CB 0.532 38.925 38.460 -0.111 0.000 1.331 116 Y HN 0.492 nan 8.280 nan 0.000 0.453 117 G N -0.198 108.182 108.800 -0.700 0.000 2.349 117 G HA2 0.496 4.455 3.960 -0.001 0.000 0.294 117 G HA3 0.496 4.455 3.960 -0.001 0.000 0.294 117 G C -1.876 172.719 174.900 -0.509 0.000 1.380 117 G CA -0.856 43.885 45.100 -0.599 0.000 0.811 117 G HN 0.721 nan 8.290 nan 0.000 0.519 118 S N -0.740 114.897 115.700 -0.105 0.000 2.562 118 S HA 0.664 5.134 4.470 -0.001 0.000 0.275 118 S C -0.322 174.451 174.600 0.288 0.000 1.281 118 S CA -0.409 57.840 58.200 0.081 0.000 1.045 118 S CB 1.364 64.588 63.200 0.039 0.000 0.962 118 S HN 0.629 nan 8.310 nan 0.000 0.503 119 L N 3.810 125.224 121.223 0.317 0.000 2.415 119 L HA 0.567 4.907 4.340 -0.001 0.000 0.268 119 L C -1.598 175.450 176.870 0.296 0.000 0.984 119 L CA -0.380 54.676 54.840 0.360 0.000 0.853 119 L CB 0.515 42.845 42.059 0.452 0.000 1.215 119 L HN 0.624 nan 8.230 nan 0.000 0.419 120 I N 5.065 125.763 120.570 0.213 0.000 2.362 120 I HA 0.354 4.523 4.170 -0.001 0.000 0.289 120 I C -0.541 175.686 176.117 0.184 0.000 0.994 120 I CA -0.800 60.594 61.300 0.156 0.000 1.158 120 I CB 2.017 40.068 38.000 0.085 0.000 1.315 120 I HN 0.187 nan 8.210 nan 0.000 0.451 121 V N 5.505 125.552 119.914 0.223 0.000 2.328 121 V HA 0.268 4.387 4.120 -0.001 0.000 0.278 121 V C -0.040 176.136 176.094 0.136 0.000 1.021 121 V CA -0.756 61.667 62.300 0.206 0.000 0.838 121 V CB 1.218 33.225 31.823 0.308 0.000 0.999 121 V HN 0.594 nan 8.190 nan 0.000 0.447 122 D N 6.337 126.800 120.400 0.104 0.000 2.358 122 D HA 0.276 4.915 4.640 -0.001 0.000 0.244 122 D C -2.152 174.193 176.300 0.076 0.000 1.163 122 D CA -1.065 52.986 54.000 0.084 0.000 0.945 122 D CB 1.153 41.995 40.800 0.071 0.000 1.152 122 D HN 0.288 nan 8.370 nan 0.000 0.451 123 P HA 0.024 nan 4.420 nan 0.000 0.269 123 P C -2.560 174.762 177.300 0.037 0.000 1.211 123 P CA -0.710 62.421 63.100 0.053 0.000 0.781 123 P CB -0.704 31.014 31.700 0.030 0.000 0.877 124 P HA -0.020 nan 4.420 nan 0.000 0.266 124 P C -0.361 176.946 177.300 0.011 0.000 1.186 124 P CA 0.578 63.690 63.100 0.019 0.000 0.767 124 P CB 0.006 31.716 31.700 0.016 0.000 0.820 125 Q N 1.807 121.611 119.800 0.008 0.000 2.262 125 Q HA 0.299 4.638 4.340 -0.001 0.000 0.298 125 Q C 1.612 177.611 176.000 -0.002 0.000 1.083 125 Q CA 1.687 57.492 55.803 0.003 0.000 0.962 125 Q CB -0.714 28.025 28.738 0.001 0.000 1.104 125 Q HN 0.787 nan 8.270 nan 0.000 0.376 126 G N 1.864 110.661 108.800 -0.005 0.000 2.299 126 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.237 126 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.237 126 G C 0.154 175.045 174.900 -0.016 0.000 1.027 126 G CA -0.073 45.020 45.100 -0.010 0.000 0.619 126 G HN 0.459 nan 8.290 nan 0.000 0.513 127 K N 0.964 121.355 120.400 -0.014 0.000 2.168 127 K HA 0.498 4.817 4.320 -0.001 0.000 0.258 127 K C 0.241 176.819 176.600 -0.037 0.000 1.010 127 K CA -0.036 56.238 56.287 -0.022 0.000 0.929 127 K CB 0.637 33.129 32.500 -0.013 0.000 0.998 127 K HN 0.166 nan 8.250 nan 0.000 0.479 128 K N 1.683 122.048 120.400 -0.059 0.000 2.281 128 K HA 0.219 4.538 4.320 -0.001 0.000 0.242 128 K C -0.343 176.174 176.600 -0.137 0.000 0.971 128 K CA -0.870 55.362 56.287 -0.092 0.000 0.834 128 K CB 1.367 33.810 32.500 -0.096 0.000 1.181 128 K HN 0.469 nan 8.250 nan 0.000 0.435 129 E N 2.564 122.644 120.200 -0.201 0.000 2.392 129 E HA 0.024 4.373 4.350 -0.001 0.000 0.264 129 E C -1.601 174.719 176.600 -0.468 0.000 1.024 129 E CA -1.399 54.785 56.400 -0.360 0.000 0.903 129 E CB 0.459 29.880 29.700 -0.465 0.000 0.963 129 E HN 0.315 nan 8.360 nan 0.000 0.432 130 P HA -0.083 nan 4.420 nan 0.000 0.240 130 P C -0.443 176.720 177.300 -0.228 0.000 1.186 130 P CA 0.912 63.761 63.100 -0.419 0.000 0.755 130 P CB -0.227 31.191 31.700 -0.470 0.000 0.870 131 F N -2.749 117.206 119.950 0.008 0.000 2.662 131 F HA 0.647 5.174 4.527 -0.001 0.000 0.312 131 F C -0.404 175.447 175.800 0.084 0.000 1.113 131 F CA -1.969 56.071 58.000 0.067 0.000 0.951 131 F CB 0.598 39.660 39.000 0.104 0.000 1.344 131 F HN -0.315 nan 8.300 nan 0.000 0.462 132 H N 0.408 119.602 119.070 0.207 0.000 2.492 132 H HA 0.701 5.257 4.556 -0.001 0.000 0.345 132 H C -1.573 173.853 175.328 0.163 0.000 1.136 132 H CA -0.930 55.131 56.048 0.021 0.000 1.202 132 H CB 1.331 31.079 29.762 -0.022 0.000 1.524 132 H HN 0.651 nan 8.280 nan 0.000 0.506 133 Y N 0.772 120.751 120.300 -0.535 0.000 2.592 133 Y HA 0.296 4.845 4.550 -0.002 0.000 0.334 133 Y C -0.485 175.030 175.900 -0.643 0.000 1.136 133 Y CA -1.084 56.754 58.100 -0.436 0.000 1.042 133 Y CB 0.879 39.245 38.460 -0.156 0.000 1.325 133 Y HN 0.461 nan 8.280 nan 0.000 0.457 134 D N 0.948 121.126 120.400 -0.371 0.000 2.346 134 D HA 0.307 4.946 4.640 -0.001 0.000 0.206 134 D C 0.556 176.737 176.300 -0.199 0.000 1.001 134 D CA 1.085 54.886 54.000 -0.330 0.000 0.871 134 D CB 1.103 41.718 40.800 -0.308 0.000 0.943 134 D HN 0.855 nan 8.370 nan 0.000 0.518 135 G N 0.482 109.210 108.800 -0.120 0.000 2.649 135 G HA2 0.502 4.461 3.960 -0.001 0.000 0.290 135 G HA3 0.502 4.461 3.960 -0.001 0.000 0.290 135 G C -1.725 173.339 174.900 0.274 0.000 1.426 135 G CA -0.798 44.384 45.100 0.137 0.000 0.794 135 G HN 0.056 nan 8.290 nan 0.000 0.483 136 E N -1.238 119.092 120.200 0.216 0.000 2.383 136 E HA 0.744 5.093 4.350 -0.001 0.000 0.275 136 E C -1.538 175.058 176.600 -0.006 0.000 0.918 136 E CA -0.982 55.440 56.400 0.037 0.000 0.764 136 E CB 2.676 32.357 29.700 -0.032 0.000 1.252 136 E HN 0.399 nan 8.360 nan 0.000 0.449 137 I N 1.612 122.093 120.570 -0.148 0.000 2.545 137 I HA 0.349 4.519 4.170 -0.001 0.000 0.292 137 I C -0.774 175.169 176.117 -0.290 0.000 1.040 137 I CA -0.830 60.301 61.300 -0.281 0.000 1.068 137 I CB 2.095 39.740 38.000 -0.592 0.000 1.251 137 I HN 0.572 nan 8.210 nan 0.000 0.424 138 N N 6.177 124.724 118.700 -0.255 0.000 2.372 138 N HA 0.538 5.277 4.740 -0.001 0.000 0.285 138 N C -1.949 173.382 175.510 -0.298 0.000 1.008 138 N CA -0.512 52.400 53.050 -0.231 0.000 0.880 138 N CB 2.083 40.485 38.487 -0.142 0.000 1.239 138 N HN 0.359 nan 8.380 nan 0.000 0.484 139 L N 4.179 125.245 121.223 -0.262 0.000 2.409 139 L HA 0.581 4.920 4.340 -0.001 0.000 0.272 139 L C -1.810 174.919 176.870 -0.234 0.000 0.980 139 L CA -0.729 53.980 54.840 -0.218 0.000 0.826 139 L CB 1.612 43.612 42.059 -0.099 0.000 1.268 139 L HN 0.491 nan 8.230 nan 0.000 0.407 140 L N 5.568 126.643 121.223 -0.247 0.000 2.333 140 L HA 0.655 4.995 4.340 -0.001 0.000 0.280 140 L C -1.490 175.212 176.870 -0.281 0.000 1.004 140 L CA -0.198 54.459 54.840 -0.306 0.000 0.820 140 L CB 1.600 43.467 42.059 -0.320 0.000 1.247 140 L HN 0.591 nan 8.230 nan 0.000 0.416 141 L N 4.640 125.676 121.223 -0.312 0.000 2.322 141 L HA 0.826 5.165 4.340 -0.001 0.000 0.279 141 L C 0.062 176.739 176.870 -0.322 0.000 1.036 141 L CA -0.272 54.421 54.840 -0.245 0.000 0.807 141 L CB 1.728 43.675 42.059 -0.187 0.000 1.226 141 L HN 0.851 nan 8.230 nan 0.000 0.433 142 S N -0.022 115.542 115.700 -0.226 0.000 2.752 142 S HA 0.784 5.254 4.470 -0.001 0.000 0.284 142 S C -1.842 172.728 174.600 -0.050 0.000 1.189 142 S CA -0.991 57.080 58.200 -0.216 0.000 0.835 142 S CB 2.363 65.354 63.200 -0.348 0.000 1.192 142 S HN 0.592 nan 8.310 nan 0.000 0.506 143 D N -0.749 119.674 120.400 0.037 0.000 2.552 143 D HA 0.512 5.151 4.640 -0.001 0.000 0.239 143 D C -1.549 174.853 176.300 0.170 0.000 1.139 143 D CA -0.460 53.530 54.000 -0.017 0.000 0.914 143 D CB 1.074 41.733 40.800 -0.235 0.000 1.461 143 D HN 0.744 nan 8.370 nan 0.000 0.462 144 W N 1.533 122.677 121.300 -0.261 0.000 3.097 144 W HA 0.421 5.080 4.660 -0.001 0.000 0.335 144 W C -1.899 174.462 176.519 -0.263 0.000 1.114 144 W CA -0.827 56.484 57.345 -0.057 0.000 1.231 144 W CB 1.352 30.825 29.460 0.022 0.000 1.388 144 W HN 0.356 nan 8.180 nan 0.000 0.485 145 W N 4.383 125.229 121.300 -0.756 0.000 2.578 145 W HA 0.244 4.903 4.660 -0.001 0.000 0.346 145 W C 0.881 176.888 176.519 -0.854 0.000 1.075 145 W CA -0.416 56.510 57.345 -0.699 0.000 1.233 145 W CB 1.263 30.422 29.460 -0.503 0.000 1.358 145 W HN 0.584 nan 8.180 nan 0.000 0.574 146 H N 0.150 118.998 119.070 -0.369 0.000 2.512 146 H HA -0.032 4.523 4.556 -0.001 0.000 0.279 146 H C 0.894 176.074 175.328 -0.246 0.000 0.999 146 H CA 0.295 56.136 56.048 -0.344 0.000 1.283 146 H CB 0.945 30.537 29.762 -0.283 0.000 1.421 146 H HN 0.261 nan 8.280 nan 0.000 0.554 147 Q N 1.606 121.356 119.800 -0.084 0.000 2.354 147 Q HA 0.105 4.444 4.340 -0.001 0.000 0.244 147 Q C -0.336 175.554 176.000 -0.183 0.000 0.969 147 Q CA -0.587 55.148 55.803 -0.113 0.000 0.885 147 Q CB 0.902 29.569 28.738 -0.120 0.000 1.241 147 Q HN 0.191 nan 8.270 nan 0.000 0.461 148 S N 3.465 119.080 115.700 -0.141 0.000 2.560 148 S HA 0.018 4.487 4.470 -0.001 0.000 0.284 148 S C 1.355 175.825 174.600 -0.217 0.000 1.327 148 S CA -0.667 57.451 58.200 -0.136 0.000 1.055 148 S CB 0.435 63.611 63.200 -0.040 0.000 0.868 148 S HN 0.544 nan 8.310 nan 0.000 0.506 149 I N 1.839 122.236 120.570 -0.289 0.000 2.286 149 I HA -0.163 4.006 4.170 -0.001 0.000 0.248 149 I C 1.757 177.613 176.117 -0.435 0.000 1.115 149 I CA 1.773 62.815 61.300 -0.430 0.000 1.392 149 I CB -1.650 36.054 38.000 -0.494 0.000 1.065 149 I HN 0.715 nan 8.210 nan 0.000 0.418 150 H N -0.194 118.789 119.070 -0.146 0.000 2.535 150 H HA 0.016 4.571 4.556 -0.001 0.000 0.273 150 H C 2.133 177.390 175.328 -0.118 0.000 0.983 150 H CA 0.619 56.598 56.048 -0.115 0.000 1.238 150 H CB -0.033 29.680 29.762 -0.082 0.000 1.412 150 H HN 0.238 nan 8.280 nan 0.000 0.562 151 K N 0.764 121.143 120.400 -0.036 0.000 2.243 151 K HA -0.056 4.264 4.320 -0.001 0.000 0.201 151 K C 1.654 178.176 176.600 -0.130 0.000 1.051 151 K CA 0.595 56.843 56.287 -0.064 0.000 0.970 151 K CB 0.326 32.787 32.500 -0.065 0.000 0.755 151 K HN 0.319 nan 8.250 nan 0.000 0.465 152 Q N 0.340 120.007 119.800 -0.221 0.000 2.049 152 Q HA -0.147 4.192 4.340 -0.001 0.000 0.198 152 Q C 1.759 177.573 176.000 -0.311 0.000 0.971 152 Q CA 1.446 57.059 55.803 -0.318 0.000 0.833 152 Q CB 0.062 28.515 28.738 -0.475 0.000 0.896 152 Q HN 0.373 nan 8.270 nan 0.000 0.434 153 E N 0.070 120.082 120.200 -0.313 0.000 2.077 153 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 153 E C 2.076 178.611 176.600 -0.108 0.000 0.989 153 E CA 1.226 57.426 56.400 -0.333 0.000 0.800 153 E CB 0.071 29.649 29.700 -0.203 0.000 0.746 153 E HN 0.112 nan 8.360 nan 0.000 0.452 154 V N 0.650 120.537 119.914 -0.046 0.000 2.427 154 V HA -0.160 3.959 4.120 -0.001 0.000 0.248 154 V C 2.320 178.425 176.094 0.018 0.000 1.051 154 V CA 1.864 64.171 62.300 0.013 0.000 1.048 154 V CB -0.807 31.023 31.823 0.012 0.000 0.666 154 V HN 0.401 nan 8.190 nan 0.000 0.456 155 G N -0.088 108.696 108.800 -0.027 0.000 2.440 155 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.218 155 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.218 155 G C 1.505 176.433 174.900 0.047 0.000 1.154 155 G CA 0.873 45.970 45.100 -0.006 0.000 0.767 155 G HN 0.495 nan 8.290 nan 0.000 0.552 156 L N 0.751 121.989 121.223 0.024 0.000 2.478 156 L HA 0.088 4.427 4.340 -0.001 0.000 0.223 156 L C 2.310 179.327 176.870 0.245 0.000 1.140 156 L CA 0.456 55.378 54.840 0.136 0.000 0.842 156 L CB 0.192 42.296 42.059 0.076 0.000 0.953 156 L HN 0.134 nan 8.230 nan 0.000 0.452 157 S N -1.470 114.358 115.700 0.213 0.000 2.556 157 S HA 0.115 4.585 4.470 -0.001 0.000 0.216 157 S C 0.888 175.604 174.600 0.193 0.000 0.970 157 S CA -0.215 58.082 58.200 0.161 0.000 0.912 157 S CB 0.356 63.628 63.200 0.119 0.000 0.790 157 S HN 0.194 nan 8.310 nan 0.000 0.504 158 S N 1.929 117.757 115.700 0.213 0.000 2.617 158 S HA 0.372 4.842 4.470 -0.001 0.000 0.269 158 S C -0.059 174.697 174.600 0.261 0.000 1.292 158 S CA -0.488 57.850 58.200 0.230 0.000 1.010 158 S CB 1.014 64.290 63.200 0.126 0.000 0.944 158 S HN 0.301 nan 8.310 nan 0.000 0.536 159 K N 2.589 123.071 120.400 0.138 0.000 2.450 159 K HA 0.378 4.697 4.320 -0.001 0.000 0.257 159 K C -2.472 174.102 176.600 -0.043 0.000 0.953 159 K CA -1.670 54.554 56.287 -0.105 0.000 0.844 159 K CB 0.671 32.903 32.500 -0.446 0.000 1.103 159 K HN 0.390 nan 8.250 nan 0.000 0.429 160 P HA 0.059 nan 4.420 nan 0.000 0.271 160 P C -0.093 177.235 177.300 0.047 0.000 1.216 160 P CA -0.396 62.698 63.100 -0.010 0.000 0.776 160 P CB 0.731 32.428 31.700 -0.006 0.000 0.881 161 I N 2.716 123.331 120.570 0.074 0.000 2.710 161 I HA -0.023 4.146 4.170 -0.001 0.000 0.286 161 I C 0.502 176.699 176.117 0.134 0.000 1.181 161 I CA -0.135 61.244 61.300 0.132 0.000 1.430 161 I CB 0.275 38.373 38.000 0.163 0.000 1.367 161 I HN 0.297 nan 8.210 nan 0.000 0.577 162 R N 8.168 128.746 120.500 0.130 0.000 2.247 162 R HA 0.168 4.507 4.340 -0.001 0.000 0.329 162 R C -0.661 175.727 176.300 0.147 0.000 1.014 162 R CA -0.570 55.600 56.100 0.116 0.000 0.907 162 R CB 0.840 31.172 30.300 0.054 0.000 1.146 162 R HN 0.673 nan 8.270 nan 0.000 0.499 163 W N 5.704 127.018 121.300 0.023 0.000 2.181 163 W HA 0.002 4.662 4.660 -0.001 0.000 0.335 163 W C 1.055 177.574 176.519 -0.002 0.000 1.310 163 W CA -0.444 56.918 57.345 0.027 0.000 1.226 163 W CB 0.606 30.103 29.460 0.061 0.000 1.155 163 W HN 0.691 nan 8.180 nan 0.000 0.565 164 I N 3.465 123.464 120.570 -0.952 0.000 2.493 164 I HA 0.153 4.322 4.170 -0.001 0.000 0.254 164 I C 1.033 176.820 176.117 -0.550 0.000 1.160 164 I CA 1.165 61.966 61.300 -0.833 0.000 1.445 164 I CB -0.857 36.468 38.000 -1.125 0.000 1.086 164 I HN 0.588 nan 8.210 nan 0.000 0.433 165 G N 1.537 109.885 108.800 -0.753 0.000 2.795 165 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.664 165 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.664 165 G C -0.598 174.444 174.900 0.236 0.000 1.381 165 G CA -0.542 44.579 45.100 0.035 0.000 0.853 165 G HN 0.384 nan 8.290 nan 0.000 0.545 166 E N 1.413 121.732 120.200 0.199 0.000 2.415 166 E HA 0.273 4.622 4.350 -0.001 0.000 0.262 166 E C -1.550 174.918 176.600 -0.219 0.000 1.038 166 E CA -0.921 55.513 56.400 0.056 0.000 0.921 166 E CB 0.340 30.023 29.700 -0.028 0.000 0.950 166 E HN 0.424 nan 8.360 nan 0.000 0.438 167 P HA 0.014 nan 4.420 nan 0.000 0.269 167 P C 0.098 176.992 177.300 -0.678 0.000 1.215 167 P CA 0.055 62.359 63.100 -1.327 0.000 0.780 167 P CB 0.762 31.646 31.700 -1.359 0.000 0.898 168 Q N -0.095 119.297 119.800 -0.679 0.000 2.137 168 Q HA 0.069 4.409 4.340 -0.001 0.000 0.198 168 Q C 0.249 176.185 176.000 -0.107 0.000 0.960 168 Q CA 1.580 57.178 55.803 -0.342 0.000 0.847 168 Q CB -0.031 28.255 28.738 -0.753 0.000 0.915 168 Q HN 0.516 nan 8.270 nan 0.000 0.448 169 T N -0.068 114.402 114.554 -0.140 0.000 2.952 169 T HA 0.418 4.768 4.350 -0.001 0.000 0.305 169 T C -0.900 173.783 174.700 -0.028 0.000 1.064 169 T CA -0.693 61.419 62.100 0.021 0.000 1.008 169 T CB 1.508 70.496 68.868 0.200 0.000 1.078 169 T HN -0.113 nan 8.240 nan 0.000 0.459 170 I N 3.423 123.971 120.570 -0.038 0.000 2.371 170 I HA 0.364 4.533 4.170 -0.001 0.000 0.290 170 I C -0.085 176.034 176.117 0.003 0.000 1.028 170 I CA -0.644 60.627 61.300 -0.048 0.000 1.345 170 I CB 0.628 38.586 38.000 -0.069 0.000 1.407 170 I HN 0.496 nan 8.210 nan 0.000 0.501 171 L N 6.691 127.924 121.223 0.016 0.000 2.317 171 L HA 0.456 4.795 4.340 -0.001 0.000 0.281 171 L C -0.753 176.107 176.870 -0.016 0.000 1.024 171 L CA -0.914 53.946 54.840 0.032 0.000 0.810 171 L CB 1.759 43.875 42.059 0.095 0.000 1.240 171 L HN 0.268 nan 8.230 nan 0.000 0.427 172 L N 4.392 125.610 121.223 -0.008 0.000 2.324 172 L HA 0.401 4.740 4.340 -0.001 0.000 0.274 172 L C 0.003 176.844 176.870 -0.048 0.000 1.012 172 L CA -0.068 54.756 54.840 -0.027 0.000 0.859 172 L CB 0.434 42.492 42.059 -0.001 0.000 1.224 172 L HN 0.516 nan 8.230 nan 0.000 0.429 173 N N 3.291 121.917 118.700 -0.123 0.000 2.735 173 N HA -0.208 4.531 4.740 -0.001 0.000 0.248 173 N C 1.091 176.527 175.510 -0.123 0.000 1.083 173 N CA 1.241 54.181 53.050 -0.183 0.000 0.703 173 N CB -1.009 37.283 38.487 -0.325 0.000 1.005 173 N HN 1.012 nan 8.380 nan 0.000 0.550 174 G N -1.551 107.191 108.800 -0.096 0.000 2.176 174 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.253 174 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.253 174 G C 0.088 175.077 174.900 0.148 0.000 0.979 174 G CA 0.641 45.707 45.100 -0.057 0.000 0.641 174 G HN 0.598 nan 8.290 nan 0.000 0.530 175 R N -0.420 120.140 120.500 0.102 0.000 2.750 175 R HA 0.733 5.073 4.340 -0.001 0.000 0.281 175 R C 0.327 176.670 176.300 0.071 0.000 0.972 175 R CA 0.105 56.270 56.100 0.109 0.000 0.912 175 R CB 2.188 32.560 30.300 0.120 0.000 1.187 175 R HN 0.768 nan 8.270 nan 0.000 0.464 176 G N 0.783 109.622 108.800 0.064 0.000 2.559 176 G HA2 0.444 4.403 3.960 -0.001 0.000 0.291 176 G HA3 0.444 4.403 3.960 -0.001 0.000 0.291 176 G C -1.811 173.136 174.900 0.078 0.000 1.424 176 G CA -0.662 44.475 45.100 0.061 0.000 0.786 176 G HN 0.311 nan 8.290 nan 0.000 0.485 177 Q N -0.741 119.108 119.800 0.082 0.000 2.377 177 Q HA 0.732 5.071 4.340 -0.001 0.000 0.271 177 Q C -1.565 174.533 176.000 0.163 0.000 1.077 177 Q CA -0.582 55.282 55.803 0.102 0.000 0.820 177 Q CB 2.964 31.730 28.738 0.045 0.000 1.347 177 Q HN 0.510 nan 8.270 nan 0.000 0.444 178 F N 2.044 122.017 119.950 0.039 0.000 2.529 178 F HA 0.388 4.914 4.527 -0.001 0.000 0.320 178 F C -0.258 175.561 175.800 0.032 0.000 1.118 178 F CA -0.587 57.445 58.000 0.053 0.000 0.915 178 F CB 1.340 40.434 39.000 0.157 0.000 1.161 178 F HN 0.630 nan 8.300 nan 0.000 0.445 179 D N 2.342 122.321 120.400 -0.701 0.000 3.046 179 D HA -0.240 4.399 4.640 -0.001 0.000 0.210 179 D C -0.465 175.708 176.300 -0.212 0.000 1.124 179 D CA 1.618 55.321 54.000 -0.496 0.000 0.986 179 D CB -1.329 39.236 40.800 -0.391 0.000 1.118 179 D HN 0.642 nan 8.370 nan 0.000 0.416 180 c N -2.890 115.626 118.600 -0.140 0.000 3.291 180 c HA 0.866 5.435 4.570 -0.001 0.000 0.316 180 c C -0.212 173.832 174.090 -0.076 0.000 1.391 180 c CA -0.551 55.726 56.329 -0.087 0.000 1.394 180 c CB 2.319 44.801 42.510 -0.047 0.000 1.744 180 c HN 0.203 nan 8.230 nan 0.000 0.461 181 S N -0.406 115.255 115.700 -0.065 0.000 2.536 181 S HA 0.597 5.067 4.470 -0.001 0.000 0.287 181 S C 0.561 175.141 174.600 -0.033 0.000 1.101 181 S CA -0.556 57.605 58.200 -0.065 0.000 0.950 181 S CB 1.136 64.281 63.200 -0.092 0.000 1.056 181 S HN 1.246 nan 8.310 nan 0.000 0.481 182 I N 1.741 122.307 120.570 -0.007 0.000 3.111 182 I HA 0.348 4.517 4.170 -0.001 0.000 0.272 182 I C 1.145 177.330 176.117 0.113 0.000 1.268 182 I CA 0.675 62.016 61.300 0.068 0.000 1.467 182 I CB -0.157 37.924 38.000 0.135 0.000 1.087 182 I HN 0.499 nan 8.210 nan 0.000 0.467 183 A N 0.995 123.798 122.820 -0.028 0.000 2.610 183 A HA 0.718 5.037 4.320 -0.001 0.000 0.286 183 A C 2.029 179.609 177.584 -0.007 0.000 1.306 183 A CA 0.345 52.365 52.037 -0.028 0.000 0.942 183 A CB -0.365 18.366 19.000 -0.447 0.000 1.112 183 A HN 0.454 nan 8.150 nan 0.000 0.527 184 A N 0.782 123.571 122.820 -0.052 0.000 2.076 184 A HA -0.159 4.160 4.320 -0.001 0.000 0.220 184 A C 2.008 179.514 177.584 -0.130 0.000 1.160 184 A CA 1.756 53.749 52.037 -0.073 0.000 0.653 184 A CB -0.374 18.585 19.000 -0.068 0.000 0.801 184 A HN 0.574 nan 8.150 nan 0.000 0.455 185 K N -1.050 119.191 120.400 -0.264 0.000 2.113 185 K HA -0.220 4.099 4.320 -0.001 0.000 0.208 185 K C 1.226 177.557 176.600 -0.448 0.000 1.047 185 K CA 1.952 57.987 56.287 -0.420 0.000 0.928 185 K CB -0.329 31.801 32.500 -0.616 0.000 0.716 185 K HN 0.604 nan 8.250 nan 0.000 0.446 186 Y N -0.055 120.230 120.300 -0.024 0.000 2.546 186 Y HA 0.133 4.682 4.550 -0.002 0.000 0.287 186 Y C 0.087 175.959 175.900 -0.046 0.000 1.158 186 Y CA -0.080 58.000 58.100 -0.033 0.000 1.307 186 Y CB 0.318 38.746 38.460 -0.052 0.000 1.036 186 Y HN 0.017 nan 8.280 nan 0.000 0.532 187 D N -1.513 118.902 120.400 0.025 0.000 2.763 187 D HA 0.194 4.834 4.640 -0.001 0.000 0.235 187 D C 0.321 176.604 176.300 -0.028 0.000 1.334 187 D CA -0.167 53.835 54.000 0.003 0.000 0.950 187 D CB 1.661 42.462 40.800 0.003 0.000 1.433 187 D HN -0.127 nan 8.370 nan 0.000 0.580 188 S N 2.396 118.080 115.700 -0.028 0.000 2.419 188 S HA -0.145 4.325 4.470 -0.001 0.000 0.235 188 S C 1.432 176.011 174.600 -0.036 0.000 1.019 188 S CA 0.888 59.068 58.200 -0.034 0.000 0.982 188 S CB -0.216 62.968 63.200 -0.027 0.000 0.789 188 S HN 0.608 nan 8.310 nan 0.000 0.490 189 N N 0.396 119.076 118.700 -0.034 0.000 2.494 189 N HA 0.124 4.863 4.740 -0.001 0.000 0.182 189 N C -0.124 175.356 175.510 -0.049 0.000 1.076 189 N CA 0.165 53.192 53.050 -0.038 0.000 0.908 189 N CB -0.002 38.463 38.487 -0.036 0.000 0.967 189 N HN 0.327 nan 8.380 nan 0.000 0.449 190 L N 0.612 121.803 121.223 -0.053 0.000 2.375 190 L HA 0.330 4.669 4.340 -0.001 0.000 0.268 190 L C 0.024 176.857 176.870 -0.062 0.000 1.058 190 L CA -0.678 54.124 54.840 -0.064 0.000 0.803 190 L CB 1.326 43.345 42.059 -0.066 0.000 1.212 190 L HN -0.081 nan 8.230 nan 0.000 0.451 191 E N 2.301 122.460 120.200 -0.068 0.000 2.174 191 E HA 0.320 4.669 4.350 -0.001 0.000 0.282 191 E C -2.428 174.140 176.600 -0.055 0.000 0.992 191 E CA -1.842 54.522 56.400 -0.059 0.000 0.803 191 E CB 1.274 30.936 29.700 -0.064 0.000 1.090 191 E HN 0.152 nan 8.360 nan 0.000 0.396 192 P HA 0.027 nan 4.420 nan 0.000 0.269 192 P C -0.657 176.626 177.300 -0.028 0.000 1.209 192 P CA -0.355 62.722 63.100 -0.038 0.000 0.776 192 P CB 0.567 32.245 31.700 -0.037 0.000 0.876 193 c N 3.279 121.868 118.600 -0.017 0.000 2.536 193 c HA 0.206 4.775 4.570 -0.001 0.000 0.396 193 c C 0.998 175.084 174.090 -0.007 0.000 1.279 193 c CA -0.222 56.102 56.329 -0.008 0.000 2.148 193 c CB -0.418 42.093 42.510 0.003 0.000 2.584 193 c HN 0.477 nan 8.230 nan 0.000 0.579 194 K N 3.187 123.583 120.400 -0.007 0.000 2.319 194 K HA 0.460 4.780 4.320 -0.001 0.000 0.237 194 K C -0.972 175.624 176.600 -0.006 0.000 1.113 194 K CA 0.209 56.491 56.287 -0.009 0.000 1.072 194 K CB 0.164 32.657 32.500 -0.011 0.000 1.734 194 K HN 0.546 nan 8.250 nan 0.000 0.429 195 L N 1.889 123.111 121.223 -0.002 0.000 2.346 195 L HA 0.339 4.678 4.340 -0.001 0.000 0.276 195 L C 0.883 177.752 176.870 -0.001 0.000 1.006 195 L CA -0.641 54.199 54.840 -0.000 0.000 0.817 195 L CB 1.788 43.851 42.059 0.007 0.000 1.272 195 L HN 0.326 nan 8.230 nan 0.000 0.421 196 K N 1.548 121.947 120.400 -0.002 0.000 2.314 196 K HA 0.206 4.525 4.320 -0.001 0.000 0.198 196 K C 1.176 177.778 176.600 0.003 0.000 1.045 196 K CA 0.718 57.004 56.287 -0.001 0.000 0.988 196 K CB 0.365 32.864 32.500 -0.003 0.000 0.783 196 K HN 0.989 nan 8.250 nan 0.000 0.484 197 G N 0.721 109.524 108.800 0.006 0.000 2.231 197 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.206 197 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.206 197 G C 0.980 175.890 174.900 0.017 0.000 0.996 197 G CA 0.363 45.470 45.100 0.011 0.000 0.645 197 G HN 0.309 nan 8.290 nan 0.000 0.498 198 S N -0.063 115.644 115.700 0.012 0.000 2.503 198 S HA 0.372 4.841 4.470 -0.001 0.000 0.217 198 S C 0.682 175.289 174.600 0.012 0.000 0.999 198 S CA 0.673 58.882 58.200 0.016 0.000 0.914 198 S CB 0.538 63.743 63.200 0.009 0.000 0.782 198 S HN 0.480 nan 8.310 nan 0.000 0.520 199 E N 2.496 122.695 120.200 -0.002 0.000 2.408 199 E HA 0.249 4.598 4.350 -0.001 0.000 0.259 199 E C 1.233 177.821 176.600 -0.021 0.000 1.110 199 E CA 0.415 56.798 56.400 -0.029 0.000 0.929 199 E CB 0.447 30.126 29.700 -0.034 0.000 0.971 199 E HN 0.343 nan 8.360 nan 0.000 0.438 200 S N -0.102 115.537 115.700 -0.102 0.000 2.419 200 S HA -0.199 4.271 4.470 -0.001 0.000 0.233 200 S C 1.711 176.312 174.600 0.002 0.000 1.016 200 S CA 1.048 59.182 58.200 -0.110 0.000 0.974 200 S CB -0.630 62.243 63.200 -0.545 0.000 0.786 200 S HN 0.724 nan 8.310 nan 0.000 0.492 201 c N 1.131 119.715 118.600 -0.026 0.000 2.780 201 c HA 0.809 5.378 4.570 -0.001 0.000 0.287 201 c C 1.101 175.215 174.090 0.040 0.000 1.288 201 c CA -1.173 55.168 56.329 0.020 0.000 1.713 201 c CB -1.800 40.713 42.510 0.004 0.000 1.955 201 c HN 0.584 nan 8.230 nan 0.000 0.613 202 A N 3.196 126.039 122.820 0.039 0.000 2.462 202 A HA 0.548 4.867 4.320 -0.001 0.000 0.243 202 A C -1.898 175.722 177.584 0.061 0.000 1.076 202 A CA -0.734 51.327 52.037 0.040 0.000 0.773 202 A CB -0.111 18.908 19.000 0.032 0.000 1.010 202 A HN 0.569 nan 8.150 nan 0.000 0.493 203 P HA -0.045 nan 4.420 nan 0.000 0.268 203 P C -0.860 176.485 177.300 0.074 0.000 1.204 203 P CA 0.284 63.417 63.100 0.056 0.000 0.768 203 P CB 0.231 31.946 31.700 0.025 0.000 0.842 204 Y N 4.454 124.746 120.300 -0.013 0.000 2.697 204 Y HA 0.160 4.709 4.550 -0.001 0.000 0.349 204 Y C 0.320 176.186 175.900 -0.055 0.000 1.120 204 Y CA 0.079 58.192 58.100 0.021 0.000 1.468 204 Y CB -0.495 38.016 38.460 0.084 0.000 1.182 204 Y HN 0.233 nan 8.280 nan 0.000 0.525 205 I N 6.788 127.253 120.570 -0.175 0.000 2.472 205 I HA 0.060 4.229 4.170 -0.001 0.000 0.290 205 I C -0.689 175.311 176.117 -0.195 0.000 1.016 205 I CA -0.373 60.766 61.300 -0.269 0.000 1.348 205 I CB 0.434 38.216 38.000 -0.364 0.000 1.417 205 I HN 0.404 nan 8.210 nan 0.000 0.521 206 F N 5.027 124.822 119.950 -0.258 0.000 2.368 206 F HA 0.266 4.792 4.527 -0.001 0.000 0.362 206 F C 0.561 176.178 175.800 -0.305 0.000 1.137 206 F CA -0.768 57.121 58.000 -0.186 0.000 1.161 206 F CB -0.490 38.464 39.000 -0.077 0.000 1.265 206 F HN 0.327 nan 8.300 nan 0.000 0.530 207 H N 3.318 122.413 119.070 0.042 0.000 2.668 207 H HA 0.492 5.047 4.556 -0.002 0.000 0.303 207 H C -0.051 175.185 175.328 -0.153 0.000 1.074 207 H CA -0.103 55.921 56.048 -0.040 0.000 1.406 207 H CB 1.598 31.339 29.762 -0.035 0.000 1.442 207 H HN 0.405 nan 8.280 nan 0.000 0.482 208 V N 0.692 120.559 119.914 -0.079 0.000 3.007 208 V HA 0.587 4.706 4.120 -0.001 0.000 0.311 208 V C 0.050 176.080 176.094 -0.106 0.000 1.120 208 V CA -0.977 61.152 62.300 -0.284 0.000 0.980 208 V CB 2.211 33.661 31.823 -0.622 0.000 1.033 208 V HN 0.604 nan 8.190 nan 0.000 0.429 209 S N 3.190 118.916 115.700 0.045 0.000 2.565 209 S HA 0.719 5.188 4.470 -0.001 0.000 0.290 209 S C -2.618 171.974 174.600 -0.014 0.000 1.150 209 S CA -1.034 57.194 58.200 0.048 0.000 1.058 209 S CB 1.407 64.675 63.200 0.113 0.000 1.032 209 S HN 0.825 nan 8.310 nan 0.000 0.510 210 P HA 0.198 nan 4.420 nan 0.000 0.272 210 P C -0.417 176.930 177.300 0.079 0.000 1.230 210 P CA -0.223 62.901 63.100 0.041 0.000 0.788 210 P CB 0.238 32.053 31.700 0.192 0.000 0.949 211 K N -1.638 118.825 120.400 0.105 0.000 3.069 211 K HA -0.160 4.159 4.320 -0.001 0.000 0.267 211 K C -0.074 176.565 176.600 0.065 0.000 1.082 211 K CA 1.183 57.525 56.287 0.091 0.000 0.782 211 K CB -1.464 31.084 32.500 0.081 0.000 1.230 211 K HN 0.500 nan 8.250 nan 0.000 0.488 212 K N -0.196 120.243 120.400 0.065 0.000 2.346 212 K HA 0.551 4.870 4.320 -0.001 0.000 0.238 212 K C 0.140 176.719 176.600 -0.035 0.000 1.039 212 K CA -0.565 55.703 56.287 -0.031 0.000 0.861 212 K CB 1.420 33.837 32.500 -0.139 0.000 1.278 212 K HN -0.054 nan 8.250 nan 0.000 0.460 213 T N 1.090 115.524 114.554 -0.200 0.000 2.848 213 T HA 0.594 4.943 4.350 -0.001 0.000 0.285 213 T C -1.140 173.389 174.700 -0.285 0.000 0.995 213 T CA -0.536 61.517 62.100 -0.078 0.000 0.970 213 T CB 0.497 69.381 68.868 0.027 0.000 0.976 213 T HN 0.257 nan 8.240 nan 0.000 0.441 214 Y N 0.872 121.183 120.300 0.019 0.000 2.499 214 Y HA 0.594 5.143 4.550 -0.002 0.000 0.347 214 Y C 0.308 176.105 175.900 -0.172 0.000 0.987 214 Y CA -1.332 56.744 58.100 -0.040 0.000 1.044 214 Y CB 1.773 40.187 38.460 -0.077 0.000 1.245 214 Y HN 0.482 nan 8.280 nan 0.000 0.461 215 R N 3.402 123.742 120.500 -0.266 0.000 2.198 215 R HA 0.554 4.893 4.340 -0.001 0.000 0.339 215 R C -1.568 174.561 176.300 -0.286 0.000 1.020 215 R CA -0.136 55.690 56.100 -0.457 0.000 0.864 215 R CB 0.029 29.708 30.300 -1.034 0.000 1.105 215 R HN 0.726 nan 8.270 nan 0.000 0.463 216 I N 5.926 126.354 120.570 -0.237 0.000 2.297 216 I HA 0.283 4.452 4.170 -0.001 0.000 0.291 216 I C 0.170 176.120 176.117 -0.277 0.000 1.033 216 I CA -0.651 60.486 61.300 -0.272 0.000 1.253 216 I CB 1.204 39.054 38.000 -0.249 0.000 1.396 216 I HN 0.497 nan 8.210 nan 0.000 0.476 217 R N 7.198 127.541 120.500 -0.262 0.000 2.221 217 R HA 0.655 4.994 4.340 -0.001 0.000 0.327 217 R C -0.947 175.204 176.300 -0.249 0.000 1.033 217 R CA -0.461 55.505 56.100 -0.222 0.000 0.887 217 R CB 1.047 31.237 30.300 -0.182 0.000 1.057 217 R HN 0.518 nan 8.270 nan 0.000 0.455 218 I N 2.047 122.477 120.570 -0.233 0.000 2.447 218 I HA 0.451 4.620 4.170 -0.001 0.000 0.287 218 I C -0.430 175.580 176.117 -0.179 0.000 1.023 218 I CA -0.474 60.671 61.300 -0.259 0.000 1.083 218 I CB 2.137 39.910 38.000 -0.377 0.000 1.245 218 I HN 0.661 nan 8.210 nan 0.000 0.434 219 A N 3.981 126.661 122.820 -0.234 0.000 2.374 219 A HA 0.865 5.185 4.320 -0.001 0.000 0.317 219 A C -0.702 176.625 177.584 -0.429 0.000 1.094 219 A CA -0.613 51.250 52.037 -0.290 0.000 0.765 219 A CB 1.903 20.703 19.000 -0.334 0.000 1.268 219 A HN 0.542 nan 8.150 nan 0.000 0.438 220 S N 0.110 115.525 115.700 -0.474 0.000 2.502 220 S HA 0.619 5.088 4.470 -0.001 0.000 0.304 220 S C -0.135 174.047 174.600 -0.696 0.000 1.097 220 S CA -0.094 57.824 58.200 -0.471 0.000 1.045 220 S CB 0.874 63.941 63.200 -0.221 0.000 1.019 220 S HN 0.787 nan 8.310 nan 0.000 0.481 221 T N 2.080 116.227 114.554 -0.678 0.000 3.380 221 T HA 0.194 4.543 4.350 -0.001 0.000 0.289 221 T C 0.433 174.930 174.700 -0.339 0.000 1.012 221 T CA -0.362 61.406 62.100 -0.553 0.000 0.944 221 T CB -0.351 68.060 68.868 -0.761 0.000 1.172 221 T HN 0.793 nan 8.240 nan 0.000 0.502 222 T N -0.197 114.226 114.554 -0.218 0.000 2.932 222 T HA 0.493 4.843 4.350 -0.001 0.000 0.312 222 T C 1.654 176.341 174.700 -0.021 0.000 1.071 222 T CA -0.091 61.950 62.100 -0.098 0.000 1.128 222 T CB 1.202 70.030 68.868 -0.065 0.000 0.984 222 T HN 0.173 nan 8.240 nan 0.000 0.549 223 A N 1.814 124.674 122.820 0.067 0.000 2.016 223 A HA 0.272 4.591 4.320 -0.001 0.000 0.217 223 A C 1.849 179.451 177.584 0.031 0.000 1.162 223 A CA 0.987 53.035 52.037 0.018 0.000 0.662 223 A CB -0.479 18.526 19.000 0.008 0.000 0.812 223 A HN 0.829 nan 8.150 nan 0.000 0.450 224 L N -2.514 118.801 121.223 0.153 0.000 2.658 224 L HA 0.581 4.920 4.340 -0.001 0.000 0.201 224 L C 1.063 177.985 176.870 0.087 0.000 1.050 224 L CA 0.916 55.831 54.840 0.124 0.000 0.893 224 L CB -0.316 41.913 42.059 0.283 0.000 1.503 224 L HN 0.139 nan 8.230 nan 0.000 0.485 225 A N 1.368 124.225 122.820 0.062 0.000 2.546 225 A HA 0.535 4.855 4.320 -0.001 0.000 0.243 225 A C 0.292 177.874 177.584 -0.003 0.000 1.063 225 A CA 0.428 52.470 52.037 0.009 0.000 0.757 225 A CB -0.561 18.404 19.000 -0.058 0.000 0.991 225 A HN 0.543 nan 8.150 nan 0.000 0.503 226 A N 3.235 126.055 122.820 0.000 0.000 2.274 226 A HA 0.650 4.969 4.320 -0.001 0.000 0.309 226 A C -0.125 177.371 177.584 -0.146 0.000 1.226 226 A CA -0.383 51.596 52.037 -0.096 0.000 0.853 226 A CB 0.167 19.143 19.000 -0.040 0.000 1.146 226 A HN 0.829 nan 8.150 nan 0.000 0.518 227 L N 2.012 123.114 121.223 -0.201 0.000 2.303 227 L HA 0.561 4.900 4.340 -0.001 0.000 0.266 227 L C 0.213 176.977 176.870 -0.176 0.000 1.011 227 L CA -0.856 53.895 54.840 -0.149 0.000 0.818 227 L CB 1.816 43.812 42.059 -0.105 0.000 1.326 227 L HN 0.777 nan 8.230 nan 0.000 0.435 228 N N 0.795 119.422 118.700 -0.122 0.000 2.399 228 N HA 0.326 5.066 4.740 -0.001 0.000 0.284 228 N C -1.877 173.601 175.510 -0.054 0.000 1.025 228 N CA -0.366 52.608 53.050 -0.125 0.000 0.885 228 N CB 1.902 40.309 38.487 -0.134 0.000 1.339 228 N HN 0.392 nan 8.380 nan 0.000 0.487 229 F N 3.284 123.124 119.950 -0.183 0.000 2.420 229 F HA 0.704 5.230 4.527 -0.001 0.000 0.342 229 F C -0.620 175.117 175.800 -0.106 0.000 1.113 229 F CA -0.273 57.651 58.000 -0.127 0.000 1.059 229 F CB 1.147 40.073 39.000 -0.123 0.000 1.128 229 F HN 0.524 nan 8.300 nan 0.000 0.475 230 A N 6.890 129.289 122.820 -0.702 0.000 2.574 230 A HA 0.742 5.062 4.320 -0.001 0.000 0.297 230 A C -1.647 175.634 177.584 -0.504 0.000 1.062 230 A CA -0.635 51.138 52.037 -0.439 0.000 0.686 230 A CB 1.103 19.971 19.000 -0.219 0.000 1.285 230 A HN 0.702 nan 8.150 nan 0.000 0.403 231 I N 1.731 122.153 120.570 -0.247 0.000 2.433 231 I HA 0.460 4.629 4.170 -0.001 0.000 0.292 231 I C 1.004 177.157 176.117 0.059 0.000 1.001 231 I CA -0.809 60.434 61.300 -0.095 0.000 1.119 231 I CB 2.060 40.050 38.000 -0.017 0.000 1.289 231 I HN 0.833 nan 8.210 nan 0.000 0.438 232 G N 3.289 112.172 108.800 0.139 0.000 2.272 232 G HA2 0.039 3.998 3.960 -0.001 0.000 0.247 232 G HA3 0.039 3.998 3.960 -0.001 0.000 0.247 232 G C 0.381 175.435 174.900 0.256 0.000 1.272 232 G CA 0.125 45.349 45.100 0.207 0.000 0.921 232 G HN 0.951 nan 8.290 nan 0.000 0.495 233 N N -0.260 118.500 118.700 0.101 0.000 2.741 233 N HA -0.187 4.552 4.740 -0.001 0.000 0.250 233 N C -0.668 174.639 175.510 -0.338 0.000 1.115 233 N CA 1.256 54.250 53.050 -0.093 0.000 0.724 233 N CB -1.188 37.215 38.487 -0.139 0.000 1.090 233 N HN 0.814 nan 8.380 nan 0.000 0.558 234 H N -0.652 118.374 119.070 -0.074 0.000 2.924 234 H HA 0.390 4.945 4.556 -0.002 0.000 0.333 234 H C -0.335 175.008 175.328 0.025 0.000 0.979 234 H CA -0.617 55.411 56.048 -0.032 0.000 1.326 234 H CB 1.189 30.942 29.762 -0.016 0.000 1.600 234 H HN 0.074 nan 8.280 nan 0.000 0.520 235 Q N 2.216 122.082 119.800 0.111 0.000 2.354 235 Q HA 0.453 4.792 4.340 -0.001 0.000 0.244 235 Q C -1.001 175.135 176.000 0.227 0.000 0.969 235 Q CA -0.441 55.454 55.803 0.153 0.000 0.885 235 Q CB 0.750 29.559 28.738 0.118 0.000 1.241 235 Q HN 0.590 nan 8.270 nan 0.000 0.461 236 L N 3.093 124.441 121.223 0.208 0.000 2.346 236 L HA 0.473 4.812 4.340 -0.001 0.000 0.276 236 L C -1.015 175.836 176.870 -0.030 0.000 1.006 236 L CA -1.215 53.688 54.840 0.104 0.000 0.817 236 L CB 1.328 43.426 42.059 0.065 0.000 1.272 236 L HN 0.490 nan 8.230 nan 0.000 0.421 237 L N 4.056 125.148 121.223 -0.218 0.000 2.262 237 L HA 0.393 4.733 4.340 -0.001 0.000 0.288 237 L C -0.282 176.319 176.870 -0.448 0.000 1.035 237 L CA -0.189 54.337 54.840 -0.525 0.000 0.820 237 L CB 1.391 43.075 42.059 -0.625 0.000 1.204 237 L HN 0.294 nan 8.230 nan 0.000 0.424 238 V N 6.508 126.065 119.914 -0.594 0.000 2.479 238 V HA 0.119 4.238 4.120 -0.001 0.000 0.281 238 V C 1.018 176.871 176.094 -0.402 0.000 1.031 238 V CA 0.555 62.537 62.300 -0.530 0.000 1.038 238 V CB 0.932 32.199 31.823 -0.927 0.000 0.981 238 V HN 0.753 nan 8.190 nan 0.000 0.478 239 V N 1.018 120.752 119.914 -0.301 0.000 3.480 239 V HA 0.470 4.590 4.120 -0.001 0.000 0.263 239 V C 0.412 176.480 176.094 -0.042 0.000 1.442 239 V CA 0.253 62.378 62.300 -0.293 0.000 1.053 239 V CB 0.515 31.840 31.823 -0.830 0.000 0.846 239 V HN 0.756 nan 8.190 nan 0.000 0.440 240 E N 0.690 120.876 120.200 -0.023 0.000 2.367 240 E HA 0.768 5.117 4.350 -0.001 0.000 0.273 240 E C -1.554 175.029 176.600 -0.027 0.000 0.903 240 E CA -0.324 56.079 56.400 0.005 0.000 0.764 240 E CB 2.600 32.282 29.700 -0.030 0.000 1.252 240 E HN 0.529 nan 8.360 nan 0.000 0.446 241 A N 3.036 125.779 122.820 -0.127 0.000 2.456 241 A HA 0.467 4.787 4.320 -0.001 0.000 0.288 241 A C -1.021 176.385 177.584 -0.298 0.000 1.042 241 A CA -0.414 51.442 52.037 -0.302 0.000 0.738 241 A CB 0.832 19.729 19.000 -0.171 0.000 1.266 241 A HN 0.734 nan 8.150 nan 0.000 0.407 242 D N 1.591 121.779 120.400 -0.353 0.000 2.723 242 D HA -0.149 4.490 4.640 -0.001 0.000 0.236 242 D C 1.275 177.461 176.300 -0.191 0.000 1.138 242 D CA 3.115 56.975 54.000 -0.233 0.000 0.676 242 D CB -1.169 39.516 40.800 -0.192 0.000 1.069 242 D HN 2.186 nan 8.370 nan 0.000 0.430 243 G N -1.319 107.272 108.800 -0.348 0.000 2.184 243 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.264 243 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.264 243 G C 0.290 175.014 174.900 -0.293 0.000 0.975 243 G CA 0.399 45.288 45.100 -0.353 0.000 0.642 243 G HN 0.526 nan 8.290 nan 0.000 0.536 244 N N -0.694 117.837 118.700 -0.282 0.000 2.402 244 N HA 0.602 5.341 4.740 -0.001 0.000 0.294 244 N C -1.030 174.324 175.510 -0.261 0.000 1.203 244 N CA -0.483 52.405 53.050 -0.270 0.000 0.838 244 N CB 1.071 39.486 38.487 -0.120 0.000 1.306 244 N HN 0.082 nan 8.380 nan 0.000 0.510 245 Y N 0.075 120.420 120.300 0.076 0.000 2.323 245 Y HA 0.313 4.862 4.550 -0.001 0.000 0.331 245 Y C 0.806 176.770 175.900 0.107 0.000 1.092 245 Y CA -0.800 57.369 58.100 0.116 0.000 1.150 245 Y CB 0.931 39.490 38.460 0.165 0.000 1.200 245 Y HN 0.136 nan 8.280 nan 0.000 0.472 246 V N 0.311 120.382 119.914 0.262 0.000 2.850 246 V HA 0.441 4.560 4.120 -0.001 0.000 0.315 246 V C -0.230 175.989 176.094 0.208 0.000 1.064 246 V CA -1.444 60.988 62.300 0.219 0.000 0.979 246 V CB 1.663 33.621 31.823 0.224 0.000 1.039 246 V HN 0.811 nan 8.190 nan 0.000 0.452 247 Q N 2.347 122.270 119.800 0.205 0.000 2.262 247 Q HA 0.249 4.588 4.340 -0.001 0.000 0.272 247 Q C -2.304 173.827 176.000 0.219 0.000 1.076 247 Q CA -1.289 54.624 55.803 0.183 0.000 0.905 247 Q CB 0.595 29.432 28.738 0.165 0.000 1.182 247 Q HN 0.645 nan 8.270 nan 0.000 0.390 248 P HA 0.000 nan 4.420 nan 0.000 0.265 248 P C -1.227 176.162 177.300 0.149 0.000 1.187 248 P CA 0.448 63.564 63.100 0.026 0.000 0.766 248 P CB 0.215 31.878 31.700 -0.061 0.000 0.820 249 F N -0.162 119.732 119.950 -0.092 0.000 2.693 249 F HA 0.570 5.096 4.527 -0.001 0.000 0.309 249 F C -1.764 173.977 175.800 -0.098 0.000 1.129 249 F CA -1.397 56.581 58.000 -0.037 0.000 0.948 249 F CB 0.691 39.718 39.000 0.044 0.000 1.315 249 F HN 0.128 nan 8.300 nan 0.000 0.447 250 Y N 0.441 120.891 120.300 0.250 0.000 2.352 250 Y HA 0.669 5.219 4.550 -0.001 0.000 0.326 250 Y C 0.456 176.507 175.900 0.253 0.000 1.166 250 Y CA -0.299 57.885 58.100 0.140 0.000 1.182 250 Y CB 2.025 40.551 38.460 0.110 0.000 1.216 250 Y HN 0.909 nan 8.280 nan 0.000 0.474 251 T N -0.107 114.649 114.554 0.336 0.000 2.942 251 T HA 0.232 4.581 4.350 -0.001 0.000 0.327 251 T C 0.364 175.170 174.700 0.176 0.000 1.360 251 T CA -0.236 62.036 62.100 0.286 0.000 1.055 251 T CB 0.723 69.814 68.868 0.372 0.000 1.261 251 T HN 0.639 nan 8.240 nan 0.000 0.485 252 S N 1.949 117.722 115.700 0.122 0.000 2.489 252 S HA 0.218 4.688 4.470 -0.001 0.000 0.228 252 S C 0.225 174.842 174.600 0.028 0.000 0.995 252 S CA 0.765 59.005 58.200 0.067 0.000 0.934 252 S CB -0.587 62.635 63.200 0.037 0.000 0.771 252 S HN 0.907 nan 8.310 nan 0.000 0.522 253 D N -0.158 120.245 120.400 0.004 0.000 2.663 253 D HA 0.521 5.160 4.640 -0.001 0.000 0.233 253 D C -0.791 175.391 176.300 -0.198 0.000 1.240 253 D CA -0.992 52.970 54.000 -0.064 0.000 0.774 253 D CB 0.831 41.571 40.800 -0.101 0.000 1.443 253 D HN 0.341 nan 8.370 nan 0.000 0.441 254 I N -2.081 118.328 120.570 -0.268 0.000 2.693 254 I HA 0.681 4.851 4.170 -0.001 0.000 0.303 254 I C -1.071 174.656 176.117 -0.649 0.000 1.025 254 I CA -0.907 59.967 61.300 -0.710 0.000 1.086 254 I CB 1.938 39.590 38.000 -0.580 0.000 1.268 254 I HN 0.183 nan 8.210 nan 0.000 0.440 255 D N 4.783 124.622 120.400 -0.934 0.000 2.175 255 D HA 0.578 5.218 4.640 -0.001 0.000 0.248 255 D C -0.822 175.310 176.300 -0.281 0.000 1.047 255 D CA 0.073 53.796 54.000 -0.461 0.000 0.883 255 D CB 2.971 43.629 40.800 -0.238 0.000 1.180 255 D HN 0.615 nan 8.370 nan 0.000 0.438 256 I N 1.823 122.222 120.570 -0.286 0.000 2.586 256 I HA 0.234 4.403 4.170 -0.001 0.000 0.288 256 I C -1.587 174.404 176.117 -0.210 0.000 1.147 256 I CA -0.622 60.654 61.300 -0.041 0.000 1.047 256 I CB 0.948 38.964 38.000 0.026 0.000 1.244 256 I HN 0.192 nan 8.210 nan 0.000 0.429 257 Y N 4.045 124.428 120.300 0.139 0.000 2.453 257 Y HA 0.383 4.933 4.550 -0.001 0.000 0.326 257 Y C 0.955 176.878 175.900 0.039 0.000 1.186 257 Y CA -0.367 57.785 58.100 0.086 0.000 1.200 257 Y CB 1.419 39.943 38.460 0.107 0.000 1.247 257 Y HN 0.497 nan 8.280 nan 0.000 0.482 258 S N 0.874 116.671 115.700 0.162 0.000 2.575 258 S HA 0.304 4.774 4.470 -0.001 0.000 0.295 258 S C 1.060 175.624 174.600 -0.060 0.000 1.267 258 S CA 1.080 59.325 58.200 0.075 0.000 1.074 258 S CB -0.696 62.605 63.200 0.169 0.000 0.829 258 S HN 1.195 nan 8.310 nan 0.000 0.497 259 G N 3.664 112.319 108.800 -0.242 0.000 2.194 259 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.236 259 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.236 259 G C -0.162 174.705 174.900 -0.055 0.000 0.987 259 G CA 0.179 45.000 45.100 -0.465 0.000 0.635 259 G HN 0.686 nan 8.290 nan 0.000 0.520 260 E N 0.535 120.747 120.200 0.020 0.000 2.283 260 E HA 0.627 4.976 4.350 -0.001 0.000 0.267 260 E C 0.140 176.729 176.600 -0.018 0.000 1.045 260 E CA 0.087 56.504 56.400 0.029 0.000 0.884 260 E CB 1.481 31.256 29.700 0.125 0.000 1.106 260 E HN 0.537 nan 8.360 nan 0.000 0.408 261 S N 0.806 116.402 115.700 -0.173 0.000 2.549 261 S HA 0.637 5.106 4.470 -0.001 0.000 0.280 261 S C -1.351 173.009 174.600 -0.400 0.000 1.109 261 S CA -0.819 57.278 58.200 -0.172 0.000 0.905 261 S CB 0.826 63.958 63.200 -0.114 0.000 1.081 261 S HN 0.457 nan 8.310 nan 0.000 0.477 262 Y N -0.245 119.986 120.300 -0.115 0.000 2.615 262 Y HA 0.729 5.278 4.550 -0.001 0.000 0.341 262 Y C 0.049 175.841 175.900 -0.181 0.000 1.089 262 Y CA -0.762 57.268 58.100 -0.116 0.000 1.049 262 Y CB 2.667 41.079 38.460 -0.080 0.000 1.296 262 Y HN 0.787 nan 8.280 nan 0.000 0.470 263 S N 0.858 116.554 115.700 -0.006 0.000 2.521 263 S HA 0.754 5.223 4.470 -0.001 0.000 0.295 263 S C -1.594 172.911 174.600 -0.158 0.000 1.098 263 S CA -0.664 57.464 58.200 -0.121 0.000 0.999 263 S CB 1.827 64.953 63.200 -0.124 0.000 1.034 263 S HN 0.357 nan 8.310 nan 0.000 0.483 264 V N 4.020 123.811 119.914 -0.205 0.000 2.709 264 V HA 0.569 4.689 4.120 -0.001 0.000 0.308 264 V C -1.377 174.595 176.094 -0.203 0.000 1.062 264 V CA -0.643 61.533 62.300 -0.207 0.000 0.901 264 V CB 1.891 33.614 31.823 -0.167 0.000 1.003 264 V HN 0.693 nan 8.190 nan 0.000 0.425 265 L N 6.079 127.180 121.223 -0.203 0.000 2.331 265 L HA 0.719 5.058 4.340 -0.001 0.000 0.275 265 L C -0.204 176.657 176.870 -0.014 0.000 1.022 265 L CA -0.083 54.684 54.840 -0.122 0.000 0.812 265 L CB 1.701 43.683 42.059 -0.128 0.000 1.257 265 L HN 0.635 nan 8.230 nan 0.000 0.435 266 I N -2.418 118.195 120.570 0.071 0.000 3.074 266 I HA 0.773 4.942 4.170 -0.001 0.000 0.310 266 I C -0.705 175.527 176.117 0.192 0.000 1.153 266 I CA -0.535 60.856 61.300 0.153 0.000 0.993 266 I CB 2.477 40.578 38.000 0.167 0.000 1.237 266 I HN 0.364 nan 8.210 nan 0.000 0.443 267 T N 0.974 115.662 114.554 0.223 0.000 2.824 267 T HA 0.369 4.718 4.350 -0.001 0.000 0.282 267 T C 0.146 174.999 174.700 0.256 0.000 0.993 267 T CA -0.544 61.678 62.100 0.203 0.000 0.967 267 T CB 1.386 70.349 68.868 0.158 0.000 0.960 267 T HN 0.800 nan 8.240 nan 0.000 0.441 268 T N 0.450 115.138 114.554 0.223 0.000 4.104 268 T HA 0.136 4.486 4.350 -0.001 0.000 0.285 268 T C 0.609 175.481 174.700 0.287 0.000 1.346 268 T CA -0.575 61.666 62.100 0.235 0.000 1.158 268 T CB -0.245 68.554 68.868 -0.116 0.000 1.290 268 T HN 0.481 nan 8.240 nan 0.000 0.975 269 D N 0.750 121.287 120.400 0.230 0.000 2.137 269 D HA -0.050 4.589 4.640 -0.001 0.000 0.202 269 D C 1.073 177.449 176.300 0.125 0.000 0.970 269 D CA 0.565 54.644 54.000 0.132 0.000 0.837 269 D CB 0.162 40.981 40.800 0.032 0.000 0.981 269 D HN 0.489 nan 8.370 nan 0.000 0.475 270 Q N 1.569 121.390 119.800 0.035 0.000 2.469 270 Q HA -0.031 4.309 4.340 -0.001 0.000 0.279 270 Q C 0.478 176.499 176.000 0.036 0.000 1.097 270 Q CA -0.098 55.654 55.803 -0.086 0.000 0.951 270 Q CB 0.014 28.466 28.738 -0.477 0.000 1.297 270 Q HN 0.116 nan 8.270 nan 0.000 0.465 271 N N 2.448 121.171 118.700 0.038 0.000 2.142 271 N HA -0.105 4.634 4.740 -0.001 0.000 0.282 271 N C -1.934 173.569 175.510 -0.011 0.000 1.342 271 N CA -0.524 52.553 53.050 0.045 0.000 0.831 271 N CB 0.457 38.968 38.487 0.040 0.000 1.083 271 N HN 0.204 nan 8.380 nan 0.000 0.492 272 P HA 0.051 nan 4.420 nan 0.000 0.237 272 P C 0.425 177.776 177.300 0.085 0.000 1.178 272 P CA 0.580 63.794 63.100 0.189 0.000 0.766 272 P CB 0.291 32.142 31.700 0.251 0.000 0.876 273 S N -0.675 115.027 115.700 0.004 0.000 2.603 273 S HA 0.035 4.504 4.470 -0.001 0.000 0.220 273 S C 0.681 175.225 174.600 -0.094 0.000 0.967 273 S CA 0.146 58.333 58.200 -0.021 0.000 0.920 273 S CB -0.461 62.727 63.200 -0.020 0.000 0.773 273 S HN 0.386 nan 8.310 nan 0.000 0.529 274 E N 0.484 120.565 120.200 -0.199 0.000 2.446 274 E HA 0.420 4.769 4.350 -0.001 0.000 0.276 274 E C -1.474 174.812 176.600 -0.524 0.000 0.969 274 E CA -1.109 55.079 56.400 -0.354 0.000 0.800 274 E CB 0.790 30.221 29.700 -0.449 0.000 1.341 274 E HN -0.112 nan 8.360 nan 0.000 0.460 275 N N 0.020 118.385 118.700 -0.558 0.000 2.492 275 N HA 0.389 5.128 4.740 -0.001 0.000 0.289 275 N C -1.297 173.703 175.510 -0.850 0.000 1.133 275 N CA -0.203 52.562 53.050 -0.474 0.000 0.961 275 N CB 0.867 39.142 38.487 -0.353 0.000 1.186 275 N HN 0.373 nan 8.380 nan 0.000 0.493 276 Y N -0.890 119.272 120.300 -0.230 0.000 2.570 276 Y HA 0.379 4.929 4.550 -0.001 0.000 0.345 276 Y C -0.419 175.315 175.900 -0.278 0.000 1.014 276 Y CA -0.828 57.151 58.100 -0.203 0.000 1.063 276 Y CB 1.341 39.798 38.460 -0.005 0.000 1.272 276 Y HN 0.410 nan 8.280 nan 0.000 0.477 277 W N 1.675 123.004 121.300 0.048 0.000 2.322 277 W HA 0.599 5.258 4.660 -0.002 0.000 0.307 277 W C -0.955 175.502 176.519 -0.104 0.000 1.220 277 W CA -0.608 56.704 57.345 -0.055 0.000 1.210 277 W CB 1.063 30.465 29.460 -0.096 0.000 1.223 277 W HN 0.065 nan 8.180 nan 0.000 0.511 278 V N 3.691 123.679 119.914 0.124 0.000 2.439 278 V HA 0.465 4.584 4.120 -0.001 0.000 0.282 278 V C -0.093 175.938 176.094 -0.105 0.000 1.039 278 V CA -0.565 61.669 62.300 -0.110 0.000 0.913 278 V CB 1.379 33.084 31.823 -0.196 0.000 0.983 278 V HN 0.482 nan 8.190 nan 0.000 0.460 279 S N 3.965 119.520 115.700 -0.241 0.000 2.614 279 S HA 0.694 5.163 4.470 -0.001 0.000 0.288 279 S C -1.192 173.270 174.600 -0.231 0.000 1.137 279 S CA -0.463 57.617 58.200 -0.199 0.000 0.992 279 S CB 1.672 64.757 63.200 -0.191 0.000 1.026 279 S HN 0.434 nan 8.310 nan 0.000 0.486 280 V N 4.648 124.481 119.914 -0.134 0.000 2.349 280 V HA 0.735 4.855 4.120 -0.001 0.000 0.284 280 V C 0.791 176.832 176.094 -0.089 0.000 1.014 280 V CA -0.203 62.054 62.300 -0.072 0.000 0.826 280 V CB 0.990 32.821 31.823 0.013 0.000 1.009 280 V HN 0.946 nan 8.190 nan 0.000 0.431 281 G N 2.576 111.318 108.800 -0.098 0.000 2.568 281 G HA2 0.608 4.567 3.960 -0.001 0.000 0.313 281 G HA3 0.608 4.567 3.960 -0.001 0.000 0.313 281 G C -0.412 174.436 174.900 -0.087 0.000 1.227 281 G CA -0.551 44.490 45.100 -0.098 0.000 0.979 281 G HN 0.472 nan 8.290 nan 0.000 0.486 282 T N 1.489 115.994 114.554 -0.082 0.000 2.869 282 T HA 0.490 4.839 4.350 -0.001 0.000 0.295 282 T C 0.242 174.932 174.700 -0.016 0.000 0.987 282 T CA -0.029 62.031 62.100 -0.067 0.000 1.109 282 T CB 0.764 69.576 68.868 -0.094 0.000 0.932 282 T HN 0.342 nan 8.240 nan 0.000 0.518 283 R N 0.971 121.478 120.500 0.013 0.000 2.905 283 R HA 0.701 5.040 4.340 -0.001 0.000 0.260 283 R C 0.738 177.157 176.300 0.199 0.000 1.086 283 R CA -0.404 55.756 56.100 0.100 0.000 0.978 283 R CB 1.185 31.495 30.300 0.017 0.000 1.215 283 R HN 0.704 nan 8.270 nan 0.000 0.480 284 A N 0.159 123.189 122.820 0.350 0.000 4.159 284 A HA -0.274 4.045 4.320 -0.001 0.000 0.263 284 A C 0.136 178.091 177.584 0.617 0.000 0.889 284 A CA 1.923 54.297 52.037 0.563 0.000 1.227 284 A CB -0.893 18.421 19.000 0.522 0.000 1.051 284 A HN 0.636 nan 8.150 nan 0.000 0.820 285 R N -1.101 119.587 120.500 0.314 0.000 2.795 285 R HA 0.487 4.826 4.340 -0.001 0.000 0.275 285 R C -0.132 175.768 176.300 -0.666 0.000 0.981 285 R CA -0.579 55.488 56.100 -0.055 0.000 0.917 285 R CB 1.096 31.391 30.300 -0.009 0.000 1.202 285 R HN 0.546 nan 8.270 nan 0.000 0.469 286 H N 3.710 121.905 119.070 -1.458 0.000 3.091 286 H HA 0.088 4.643 4.556 -0.001 0.000 0.289 286 H C -2.162 172.784 175.328 -0.636 0.000 0.995 286 H CA -1.164 53.967 56.048 -1.529 0.000 1.461 286 H CB 0.742 29.909 29.762 -0.992 0.000 1.510 286 H HN 0.189 nan 8.280 nan 0.000 0.546 287 P HA 0.104 nan 4.420 nan 0.000 0.279 287 P C -0.296 176.686 177.300 -0.531 0.000 1.239 287 P CA -0.283 62.535 63.100 -0.472 0.000 0.789 287 P CB 0.648 32.180 31.700 -0.280 0.000 0.933 288 N N 0.261 118.764 118.700 -0.327 0.000 2.381 288 N HA 0.118 4.857 4.740 -0.001 0.000 0.257 288 N C -1.397 174.009 175.510 -0.174 0.000 1.409 288 N CA -0.055 52.851 53.050 -0.239 0.000 0.836 288 N CB 0.498 38.872 38.487 -0.189 0.000 1.384 288 N HN 0.150 nan 8.380 nan 0.000 0.490 289 T N 0.964 115.412 114.554 -0.177 0.000 2.879 289 T HA 0.505 4.854 4.350 -0.001 0.000 0.290 289 T C -2.686 171.930 174.700 -0.140 0.000 0.993 289 T CA -0.984 61.023 62.100 -0.156 0.000 0.975 289 T CB 2.073 70.835 68.868 -0.176 0.000 0.981 289 T HN -0.036 nan 8.240 nan 0.000 0.439 290 P HA 0.209 nan 4.420 nan 0.000 0.268 290 P C -2.365 174.866 177.300 -0.114 0.000 1.208 290 P CA -1.081 61.945 63.100 -0.123 0.000 0.777 290 P CB -0.317 31.310 31.700 -0.123 0.000 0.875 291 P HA 0.044 nan 4.420 nan 0.000 0.268 291 P C 0.060 177.299 177.300 -0.102 0.000 1.205 291 P CA 0.121 63.148 63.100 -0.121 0.000 0.771 291 P CB 0.475 32.085 31.700 -0.150 0.000 0.858 292 G N 3.201 111.952 108.800 -0.081 0.000 2.358 292 G HA2 0.463 4.422 3.960 -0.001 0.000 0.273 292 G HA3 0.463 4.422 3.960 -0.001 0.000 0.273 292 G C -0.433 174.427 174.900 -0.066 0.000 1.215 292 G CA -0.461 44.606 45.100 -0.056 0.000 0.910 292 G HN 0.419 nan 8.290 nan 0.000 0.467 293 L N 1.556 122.747 121.223 -0.052 0.000 2.354 293 L HA 0.789 5.128 4.340 -0.001 0.000 0.269 293 L C 0.267 177.151 176.870 0.024 0.000 1.005 293 L CA -0.755 54.068 54.840 -0.028 0.000 0.819 293 L CB 2.728 44.745 42.059 -0.070 0.000 1.311 293 L HN 0.589 nan 8.230 nan 0.000 0.423 294 T N 1.245 115.823 114.554 0.039 0.000 2.739 294 T HA 0.585 4.934 4.350 -0.001 0.000 0.303 294 T C -1.557 173.106 174.700 -0.062 0.000 1.389 294 T CA -0.467 61.603 62.100 -0.051 0.000 1.001 294 T CB 1.397 70.102 68.868 -0.272 0.000 1.436 294 T HN 0.325 nan 8.240 nan 0.000 0.500 295 L N 2.296 123.398 121.223 -0.202 0.000 2.322 295 L HA 0.609 4.948 4.340 -0.001 0.000 0.279 295 L C -0.596 176.144 176.870 -0.217 0.000 1.036 295 L CA -1.051 53.635 54.840 -0.257 0.000 0.807 295 L CB 1.553 43.432 42.059 -0.301 0.000 1.226 295 L HN 0.459 nan 8.230 nan 0.000 0.433 296 L N 4.503 125.668 121.223 -0.097 0.000 2.302 296 L HA 0.239 4.579 4.340 -0.001 0.000 0.285 296 L C 0.153 177.076 176.870 0.087 0.000 1.090 296 L CA 0.314 55.184 54.840 0.050 0.000 0.866 296 L CB 0.073 42.200 42.059 0.112 0.000 1.244 296 L HN 0.538 nan 8.230 nan 0.000 0.435 297 N N 4.024 122.734 118.700 0.017 0.000 2.437 297 N HA 0.036 4.776 4.740 -0.001 0.000 0.243 297 N C -1.168 174.453 175.510 0.186 0.000 1.041 297 N CA -0.526 52.562 53.050 0.063 0.000 0.940 297 N CB 0.414 38.872 38.487 -0.049 0.000 1.133 297 N HN 0.411 nan 8.380 nan 0.000 0.506 298 Y N 4.007 124.340 120.300 0.054 0.000 2.637 298 Y HA 0.138 4.687 4.550 -0.000 0.000 0.350 298 Y C 0.634 176.580 175.900 0.077 0.000 1.069 298 Y CA -0.148 58.007 58.100 0.092 0.000 1.397 298 Y CB 0.303 38.847 38.460 0.140 0.000 1.163 298 Y HN 0.350 nan 8.280 nan 0.000 0.527 299 L N 7.034 128.356 121.223 0.165 0.000 2.483 299 L HA 0.100 4.440 4.340 -0.001 0.000 0.276 299 L C -1.295 175.646 176.870 0.119 0.000 1.213 299 L CA -1.307 53.606 54.840 0.122 0.000 0.843 299 L CB 0.435 42.541 42.059 0.078 0.000 1.107 299 L HN 0.475 nan 8.230 nan 0.000 0.487 300 P HA 0.106 nan 4.420 nan 0.000 0.248 300 P C -0.676 176.658 177.300 0.056 0.000 1.708 300 P CA -0.321 62.815 63.100 0.061 0.000 1.062 300 P CB 0.097 31.821 31.700 0.040 0.000 1.562 301 N N 0.529 119.273 118.700 0.073 0.000 2.518 301 N HA 0.025 4.764 4.740 -0.001 0.000 0.266 301 N C 0.343 175.870 175.510 0.029 0.000 1.196 301 N CA 0.332 53.406 53.050 0.040 0.000 0.947 301 N CB 0.675 39.179 38.487 0.028 0.000 1.098 301 N HN 0.078 nan 8.380 nan 0.000 0.450 302 S N 0.311 116.013 115.700 0.004 0.000 2.572 302 S HA 0.031 4.500 4.470 -0.001 0.000 0.279 302 S C 1.361 175.951 174.600 -0.016 0.000 1.341 302 S CA -0.550 57.649 58.200 -0.000 0.000 1.043 302 S CB 0.768 63.961 63.200 -0.012 0.000 0.887 302 S HN 0.362 nan 8.310 nan 0.000 0.516 303 V N 4.101 124.012 119.914 -0.005 0.000 3.041 303 V HA -0.028 4.091 4.120 -0.001 0.000 0.260 303 V C 1.976 178.032 176.094 -0.062 0.000 1.105 303 V CA 2.002 64.282 62.300 -0.034 0.000 1.125 303 V CB -0.450 31.374 31.823 0.001 0.000 0.730 303 V HN 0.993 nan 8.190 nan 0.000 0.479 304 S N -0.852 114.822 115.700 -0.044 0.000 2.522 304 S HA -0.034 4.435 4.470 -0.001 0.000 0.227 304 S C 1.170 175.732 174.600 -0.063 0.000 0.986 304 S CA 0.237 58.410 58.200 -0.045 0.000 0.929 304 S CB -0.281 62.901 63.200 -0.029 0.000 0.769 304 S HN 0.594 nan 8.310 nan 0.000 0.529 305 K N 2.363 122.715 120.400 -0.080 0.000 2.278 305 K HA 0.159 4.478 4.320 -0.001 0.000 0.289 305 K C -0.679 175.831 176.600 -0.151 0.000 1.080 305 K CA -0.497 55.732 56.287 -0.097 0.000 0.934 305 K CB 0.069 32.514 32.500 -0.091 0.000 1.093 305 K HN 0.104 nan 8.250 nan 0.000 0.459 306 L N 5.645 126.794 121.223 -0.124 0.000 2.452 306 L HA 0.243 4.582 4.340 -0.001 0.000 0.267 306 L C -1.785 174.979 176.870 -0.177 0.000 1.188 306 L CA -2.045 52.706 54.840 -0.148 0.000 0.821 306 L CB -0.136 41.942 42.059 0.031 0.000 1.102 306 L HN 0.584 nan 8.230 nan 0.000 0.470 307 P HA 0.035 nan 4.420 nan 0.000 0.269 307 P C 0.597 177.916 177.300 0.031 0.000 1.211 307 P CA 0.212 63.146 63.100 -0.277 0.000 0.781 307 P CB 0.389 31.789 31.700 -0.501 0.000 0.877 308 T N -1.966 112.577 114.554 -0.018 0.000 3.043 308 T HA 0.032 4.381 4.350 -0.001 0.000 0.263 308 T C 0.672 175.448 174.700 0.127 0.000 1.094 308 T CA 0.611 62.753 62.100 0.069 0.000 1.127 308 T CB -0.079 68.786 68.868 -0.005 0.000 0.905 308 T HN 0.305 nan 8.240 nan 0.000 0.490 309 S N 2.233 117.970 115.700 0.061 0.000 2.617 309 S HA 0.478 4.947 4.470 -0.001 0.000 0.283 309 S C -2.563 171.839 174.600 -0.331 0.000 1.189 309 S CA -1.388 56.788 58.200 -0.040 0.000 1.036 309 S CB 1.271 64.471 63.200 0.000 0.000 1.014 309 S HN 0.062 nan 8.310 nan 0.000 0.522 310 P HA 0.175 nan 4.420 nan 0.000 0.269 310 P C -2.541 174.374 177.300 -0.641 0.000 1.217 310 P CA -0.934 61.501 63.100 -1.107 0.000 0.783 310 P CB -0.691 30.634 31.700 -0.626 0.000 0.898 311 P HA 0.010 nan 4.420 nan 0.000 0.266 311 P C -2.124 175.002 177.300 -0.291 0.000 1.186 311 P CA -0.469 62.267 63.100 -0.607 0.000 0.767 311 P CB -1.159 30.089 31.700 -0.753 0.000 0.820 312 P HA -0.037 nan 4.420 nan 0.000 0.264 312 P C -0.350 176.862 177.300 -0.146 0.000 1.193 312 P CA 0.338 63.364 63.100 -0.123 0.000 0.763 312 P CB 0.443 32.091 31.700 -0.087 0.000 0.810 313 Q N 1.879 121.605 119.800 -0.124 0.000 2.311 313 Q HA 0.108 4.447 4.340 -0.001 0.000 0.272 313 Q C 0.273 176.216 176.000 -0.096 0.000 1.012 313 Q CA 0.490 56.226 55.803 -0.111 0.000 0.891 313 Q CB 0.211 28.897 28.738 -0.088 0.000 1.201 313 Q HN 0.430 nan 8.270 nan 0.000 0.391 314 T N 4.678 119.175 114.554 -0.093 0.000 2.916 314 T HA 0.164 4.513 4.350 -0.001 0.000 0.303 314 T C -2.033 172.630 174.700 -0.062 0.000 1.025 314 T CA -0.987 61.063 62.100 -0.082 0.000 1.142 314 T CB 0.006 68.830 68.868 -0.074 0.000 0.947 314 T HN 0.339 nan 8.240 nan 0.000 0.544 315 P HA 0.164 nan 4.420 nan 0.000 0.266 315 P C -0.427 176.840 177.300 -0.056 0.000 1.186 315 P CA -0.215 62.844 63.100 -0.067 0.000 0.767 315 P CB 0.237 31.891 31.700 -0.077 0.000 0.820 316 A N 4.292 127.065 122.820 -0.078 0.000 2.567 316 A HA -0.045 4.274 4.320 -0.001 0.000 0.240 316 A C 1.518 179.021 177.584 -0.136 0.000 1.053 316 A CA -0.242 51.739 52.037 -0.094 0.000 0.755 316 A CB -0.426 18.465 19.000 -0.181 0.000 0.978 316 A HN 0.881 nan 8.150 nan 0.000 0.507 317 W N 2.914 124.145 121.300 -0.116 0.000 2.342 317 W HA -0.170 4.489 4.660 -0.002 0.000 0.297 317 W C 0.080 176.402 176.519 -0.330 0.000 1.213 317 W CA 1.436 58.695 57.345 -0.144 0.000 1.251 317 W CB -0.668 28.765 29.460 -0.045 0.000 1.136 317 W HN 0.755 nan 8.180 nan 0.000 0.526 318 D N 0.062 119.720 120.400 -1.236 0.000 2.358 318 D HA -0.034 4.605 4.640 -0.001 0.000 0.224 318 D C -0.194 175.476 176.300 -1.051 0.000 1.123 318 D CA -0.129 52.972 54.000 -1.499 0.000 0.833 318 D CB -0.874 38.887 40.800 -1.732 0.000 0.946 318 D HN -0.098 nan 8.370 nan 0.000 0.505 319 D N 0.305 120.278 120.400 -0.711 0.000 2.508 319 D HA 0.015 4.655 4.640 -0.001 0.000 0.224 319 D C 0.177 176.250 176.300 -0.378 0.000 1.171 319 D CA -0.513 53.234 54.000 -0.421 0.000 1.006 319 D CB -0.432 40.210 40.800 -0.264 0.000 1.073 319 D HN -0.047 nan 8.370 nan 0.000 0.513 320 F N 0.739 120.638 119.950 -0.085 0.000 2.365 320 F HA -0.071 4.455 4.527 -0.001 0.000 0.300 320 F C 2.018 177.686 175.800 -0.219 0.000 1.090 320 F CA 0.434 58.392 58.000 -0.070 0.000 1.408 320 F CB 0.014 39.007 39.000 -0.011 0.000 1.060 320 F HN 0.247 nan 8.300 nan 0.000 0.534 321 D N -0.198 120.164 120.400 -0.064 0.000 2.117 321 D HA -0.150 4.490 4.640 -0.001 0.000 0.198 321 D C 2.391 178.585 176.300 -0.175 0.000 0.982 321 D CA 0.880 54.786 54.000 -0.156 0.000 0.828 321 D CB -0.351 40.385 40.800 -0.106 0.000 0.967 321 D HN 0.207 nan 8.370 nan 0.000 0.464 322 R N 0.727 121.156 120.500 -0.118 0.000 2.081 322 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 322 R C 2.275 178.553 176.300 -0.037 0.000 1.131 322 R CA 1.362 57.414 56.100 -0.080 0.000 0.960 322 R CB 0.038 30.294 30.300 -0.074 0.000 0.856 322 R HN 0.015 nan 8.270 nan 0.000 0.436 323 S N 0.895 116.591 115.700 -0.006 0.000 2.359 323 S HA -0.153 4.316 4.470 -0.001 0.000 0.224 323 S C 1.719 176.330 174.600 0.017 0.000 1.035 323 S CA 1.572 59.868 58.200 0.159 0.000 1.018 323 S CB -0.160 63.275 63.200 0.391 0.000 0.876 323 S HN 0.381 nan 8.310 nan 0.000 0.448 324 K N 1.282 121.400 120.400 -0.470 0.000 2.097 324 K HA -0.088 4.231 4.320 -0.001 0.000 0.206 324 K C 2.058 178.200 176.600 -0.764 0.000 1.049 324 K CA 1.336 57.009 56.287 -1.024 0.000 0.933 324 K CB -0.275 31.347 32.500 -1.464 0.000 0.717 324 K HN 0.361 nan 8.250 nan 0.000 0.442 325 N N 0.389 118.848 118.700 -0.403 0.000 2.205 325 N HA -0.211 4.528 4.740 -0.001 0.000 0.186 325 N C 1.600 177.071 175.510 -0.065 0.000 1.015 325 N CA 1.033 53.960 53.050 -0.205 0.000 0.862 325 N CB -0.084 38.338 38.487 -0.109 0.000 0.986 325 N HN 0.164 nan 8.380 nan 0.000 0.429 326 F N 0.552 120.455 119.950 -0.078 0.000 2.118 326 F HA 0.061 4.587 4.527 -0.001 0.000 0.293 326 F C 2.241 178.089 175.800 0.080 0.000 1.102 326 F CA 1.307 59.323 58.000 0.028 0.000 1.247 326 F CB -0.957 38.098 39.000 0.092 0.000 1.017 326 F HN -0.056 nan 8.300 nan 0.000 0.475 327 T N -0.033 114.502 114.554 -0.033 0.000 2.759 327 T HA -0.216 4.133 4.350 -0.001 0.000 0.269 327 T C 1.613 176.349 174.700 0.060 0.000 1.042 327 T CA 1.685 63.794 62.100 0.015 0.000 1.140 327 T CB -0.545 68.522 68.868 0.332 0.000 0.864 327 T HN 0.273 nan 8.240 nan 0.000 0.455 328 Y N 1.420 121.592 120.300 -0.214 0.000 2.571 328 Y HA 0.155 4.705 4.550 -0.001 0.000 0.294 328 Y C 2.350 178.162 175.900 -0.146 0.000 1.141 328 Y CA -0.418 57.598 58.100 -0.141 0.000 1.308 328 Y CB -0.470 37.905 38.460 -0.141 0.000 1.002 328 Y HN 0.160 nan 8.280 nan 0.000 0.551 329 R N 0.133 120.541 120.500 -0.153 0.000 2.090 329 R HA -0.023 4.317 4.340 -0.001 0.000 0.228 329 R C 0.519 176.658 176.300 -0.270 0.000 1.110 329 R CA 0.426 56.320 56.100 -0.343 0.000 0.973 329 R CB -0.512 29.306 30.300 -0.804 0.000 0.869 329 R HN 0.218 nan 8.270 nan 0.000 0.440 330 I N 2.781 123.255 120.570 -0.160 0.000 2.845 330 I HA -0.113 4.056 4.170 -0.001 0.000 0.290 330 I C 0.322 176.509 176.117 0.117 0.000 1.202 330 I CA 0.834 62.180 61.300 0.077 0.000 1.406 330 I CB 0.109 38.200 38.000 0.151 0.000 1.383 330 I HN 0.203 nan 8.210 nan 0.000 0.549 331 T N 2.957 117.597 114.554 0.143 0.000 2.896 331 T HA 0.745 5.095 4.350 -0.001 0.000 0.297 331 T C -0.265 174.537 174.700 0.169 0.000 1.108 331 T CA -1.063 61.122 62.100 0.140 0.000 1.004 331 T CB 1.669 70.598 68.868 0.102 0.000 1.159 331 T HN 0.589 nan 8.240 nan 0.000 0.499 332 A N 1.112 124.035 122.820 0.171 0.000 2.445 332 A HA 0.690 5.009 4.320 -0.001 0.000 0.242 332 A C 0.889 178.575 177.584 0.170 0.000 1.075 332 A CA -0.248 51.898 52.037 0.182 0.000 0.777 332 A CB -0.610 18.512 19.000 0.204 0.000 1.013 332 A HN 1.496 nan 8.150 nan 0.000 0.493 333 A N 2.613 125.546 122.820 0.187 0.000 2.483 333 A HA 0.470 4.790 4.320 -0.001 0.000 0.238 333 A C 0.718 178.383 177.584 0.134 0.000 1.070 333 A CA 0.239 52.375 52.037 0.166 0.000 0.770 333 A CB -0.294 18.821 19.000 0.192 0.000 1.008 333 A HN 1.452 nan 8.150 nan 0.000 0.497 334 M N 1.704 121.366 119.600 0.104 0.000 2.245 334 M HA 0.498 4.977 4.480 -0.001 0.000 0.344 334 M C 0.819 177.167 176.300 0.080 0.000 1.170 334 M CA 1.197 56.548 55.300 0.085 0.000 1.135 334 M CB 0.379 33.019 32.600 0.067 0.000 1.574 334 M HN 1.833 nan 8.290 nan 0.000 0.452 335 G N 1.927 110.773 108.800 0.078 0.000 2.195 335 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.224 335 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.224 335 G C 0.036 174.997 174.900 0.102 0.000 0.990 335 G CA 0.115 45.259 45.100 0.074 0.000 0.639 335 G HN 0.858 nan 8.290 nan 0.000 0.514 336 S N 1.809 117.588 115.700 0.131 0.000 2.603 336 S HA 0.531 5.000 4.470 -0.001 0.000 0.268 336 S C -1.933 172.774 174.600 0.178 0.000 1.317 336 S CA -0.597 57.703 58.200 0.167 0.000 1.012 336 S CB 1.021 64.339 63.200 0.197 0.000 0.926 336 S HN 0.273 nan 8.310 nan 0.000 0.539 337 P HA 0.122 nan 4.420 nan 0.000 0.263 337 P C -0.528 176.966 177.300 0.323 0.000 1.195 337 P CA 0.166 63.434 63.100 0.280 0.000 0.762 337 P CB 0.264 32.188 31.700 0.374 0.000 0.799 338 K N 5.032 125.477 120.400 0.075 0.000 2.144 338 K HA 0.297 4.617 4.320 -0.001 0.000 0.270 338 K C -1.994 174.269 176.600 -0.561 0.000 1.005 338 K CA -1.757 54.435 56.287 -0.158 0.000 0.932 338 K CB 0.207 32.640 32.500 -0.112 0.000 1.021 338 K HN 0.405 nan 8.250 nan 0.000 0.462 339 P HA 0.061 nan 4.420 nan 0.000 0.268 339 P C -2.573 174.348 177.300 -0.632 0.000 1.208 339 P CA -1.038 61.227 63.100 -1.392 0.000 0.777 339 P CB -0.454 30.612 31.700 -1.058 0.000 0.875 340 P HA -0.072 nan 4.420 nan 0.000 0.260 340 P C 1.166 178.343 177.300 -0.204 0.000 1.172 340 P CA 0.321 63.275 63.100 -0.243 0.000 0.760 340 P CB 0.098 31.700 31.700 -0.164 0.000 0.773 341 V N 3.107 122.933 119.914 -0.148 0.000 2.548 341 V HA -0.125 3.994 4.120 -0.001 0.000 0.249 341 V C 1.226 177.274 176.094 -0.077 0.000 1.055 341 V CA 1.545 63.781 62.300 -0.107 0.000 1.065 341 V CB -0.657 31.113 31.823 -0.089 0.000 0.681 341 V HN 0.505 nan 8.190 nan 0.000 0.462 342 K N 0.343 120.685 120.400 -0.097 0.000 2.203 342 K HA 0.487 4.806 4.320 -0.001 0.000 0.251 342 K C -0.942 175.600 176.600 -0.096 0.000 0.944 342 K CA -0.755 55.448 56.287 -0.139 0.000 0.829 342 K CB 1.827 34.220 32.500 -0.178 0.000 1.125 342 K HN 0.190 nan 8.250 nan 0.000 0.430 343 F N 1.081 120.957 119.950 -0.123 0.000 2.483 343 F HA 0.465 4.991 4.527 -0.001 0.000 0.329 343 F C 0.102 175.820 175.800 -0.137 0.000 1.064 343 F CA -0.804 57.102 58.000 -0.156 0.000 0.986 343 F CB 0.993 39.886 39.000 -0.179 0.000 1.218 343 F HN 0.543 nan 8.300 nan 0.000 0.484 344 N N -0.329 118.414 118.700 0.072 0.000 2.294 344 N HA 0.171 4.910 4.740 -0.001 0.000 0.186 344 N C -0.547 175.033 175.510 0.116 0.000 1.107 344 N CA -0.253 52.799 53.050 0.003 0.000 0.884 344 N CB 0.394 38.850 38.487 -0.051 0.000 1.030 344 N HN 0.539 nan 8.380 nan 0.000 0.482 345 R N 0.744 121.343 120.500 0.164 0.000 2.584 345 R HA 0.430 4.770 4.340 -0.001 0.000 0.276 345 R C -1.848 174.345 176.300 -0.178 0.000 1.046 345 R CA -0.718 55.396 56.100 0.024 0.000 0.906 345 R CB 1.334 31.562 30.300 -0.121 0.000 1.215 345 R HN -0.058 nan 8.270 nan 0.000 0.449 346 R N 4.933 125.278 120.500 -0.258 0.000 2.502 346 R HA 0.543 4.883 4.340 -0.001 0.000 0.300 346 R C -1.181 174.824 176.300 -0.492 0.000 0.984 346 R CA -0.493 55.246 56.100 -0.601 0.000 0.882 346 R CB 1.054 30.861 30.300 -0.823 0.000 1.180 346 R HN 0.644 nan 8.270 nan 0.000 0.444 347 I N 4.180 124.401 120.570 -0.582 0.000 2.603 347 I HA 0.425 4.594 4.170 -0.001 0.000 0.300 347 I C -0.946 174.783 176.117 -0.647 0.000 1.017 347 I CA -0.941 60.122 61.300 -0.394 0.000 1.098 347 I CB 1.845 39.717 38.000 -0.214 0.000 1.279 347 I HN 0.493 nan 8.210 nan 0.000 0.437 348 F N 5.682 125.617 119.950 -0.024 0.000 2.427 348 F HA 0.498 5.024 4.527 -0.001 0.000 0.348 348 F C -0.342 175.566 175.800 0.180 0.000 1.125 348 F CA -0.487 57.546 58.000 0.055 0.000 0.989 348 F CB 1.221 40.242 39.000 0.035 0.000 1.165 348 F HN 0.073 nan 8.300 nan 0.000 0.442 349 L N 5.489 126.824 121.223 0.185 0.000 2.318 349 L HA 0.406 4.745 4.340 -0.001 0.000 0.277 349 L C -0.857 175.971 176.870 -0.070 0.000 1.008 349 L CA -0.885 53.989 54.840 0.057 0.000 0.846 349 L CB 1.494 43.474 42.059 -0.131 0.000 1.220 349 L HN 0.445 nan 8.230 nan 0.000 0.423 350 L N 4.816 125.935 121.223 -0.172 0.000 2.281 350 L HA 0.283 4.622 4.340 -0.001 0.000 0.285 350 L C 0.042 176.780 176.870 -0.221 0.000 1.074 350 L CA 0.309 54.864 54.840 -0.475 0.000 0.817 350 L CB 0.453 41.906 42.059 -1.009 0.000 1.168 350 L HN 0.475 nan 8.230 nan 0.000 0.434 351 N N 4.063 122.679 118.700 -0.141 0.000 2.420 351 N HA 0.365 5.104 4.740 -0.001 0.000 0.249 351 N C -0.728 174.817 175.510 0.057 0.000 1.033 351 N CA -0.207 52.859 53.050 0.027 0.000 0.944 351 N CB 0.915 39.438 38.487 0.061 0.000 1.113 351 N HN 0.719 nan 8.380 nan 0.000 0.502 352 T N -0.959 113.644 114.554 0.082 0.000 2.916 352 T HA 0.298 4.648 4.350 -0.001 0.000 0.292 352 T C -0.608 173.962 174.700 -0.216 0.000 1.064 352 T CA -0.926 61.170 62.100 -0.006 0.000 1.011 352 T CB 2.531 71.365 68.868 -0.057 0.000 1.152 352 T HN 0.329 nan 8.240 nan 0.000 0.510 353 Q N 0.989 120.450 119.800 -0.566 0.000 2.333 353 Q HA 0.471 4.810 4.340 -0.001 0.000 0.265 353 Q C -1.289 174.414 176.000 -0.495 0.000 0.989 353 Q CA -0.546 54.613 55.803 -1.073 0.000 0.842 353 Q CB 0.870 28.718 28.738 -1.483 0.000 1.262 353 Q HN 0.747 nan 8.270 nan 0.000 0.451 354 N N 0.959 119.428 118.700 -0.385 0.000 2.577 354 N HA 0.565 5.304 4.740 -0.001 0.000 0.285 354 N C -1.677 173.748 175.510 -0.141 0.000 1.309 354 N CA -0.628 52.311 53.050 -0.185 0.000 0.798 354 N CB 2.234 40.664 38.487 -0.095 0.000 1.463 354 N HN 0.216 nan 8.380 nan 0.000 0.518 355 V N 1.634 121.504 119.914 -0.074 0.000 2.326 355 V HA 0.431 4.550 4.120 -0.001 0.000 0.281 355 V C -0.771 175.322 176.094 -0.002 0.000 1.015 355 V CA -0.439 61.837 62.300 -0.040 0.000 0.823 355 V CB 0.396 32.189 31.823 -0.050 0.000 1.009 355 V HN 0.509 nan 8.190 nan 0.000 0.436 356 I N 4.353 124.949 120.570 0.044 0.000 2.354 356 I HA 0.379 4.548 4.170 -0.001 0.000 0.286 356 I C 0.791 176.985 176.117 0.129 0.000 1.007 356 I CA -0.426 60.918 61.300 0.073 0.000 1.167 356 I CB 0.989 39.036 38.000 0.079 0.000 1.320 356 I HN 0.842 nan 8.210 nan 0.000 0.458 357 N N 5.057 123.805 118.700 0.078 0.000 2.738 357 N HA -0.222 4.517 4.740 -0.001 0.000 0.249 357 N C 0.997 176.463 175.510 -0.073 0.000 1.047 357 N CA 0.572 53.664 53.050 0.071 0.000 0.707 357 N CB -0.415 38.183 38.487 0.185 0.000 0.937 357 N HN 1.163 nan 8.380 nan 0.000 0.545 358 G N -1.707 107.017 108.800 -0.127 0.000 2.245 358 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.264 358 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.264 358 G C -0.144 174.534 174.900 -0.370 0.000 0.985 358 G CA 0.767 45.705 45.100 -0.271 0.000 0.625 358 G HN 0.516 nan 8.290 nan 0.000 0.536 359 Y N 0.153 120.452 120.300 -0.001 0.000 2.308 359 Y HA 0.520 5.069 4.550 -0.001 0.000 0.329 359 Y C 0.841 176.732 175.900 -0.015 0.000 1.111 359 Y CA -0.806 57.296 58.100 0.004 0.000 1.179 359 Y CB 1.704 40.170 38.460 0.011 0.000 1.201 359 Y HN 0.035 nan 8.280 nan 0.000 0.483 360 V N 5.799 125.788 119.914 0.125 0.000 2.405 360 V HA 0.179 4.299 4.120 -0.001 0.000 0.264 360 V C 0.045 176.159 176.094 0.034 0.000 1.048 360 V CA -0.483 61.828 62.300 0.019 0.000 0.966 360 V CB -0.156 31.666 31.823 -0.002 0.000 1.015 360 V HN 0.590 nan 8.190 nan 0.000 0.477 361 K N 3.320 123.698 120.400 -0.037 0.000 2.295 361 K HA 0.495 4.814 4.320 -0.001 0.000 0.239 361 K C -1.015 175.489 176.600 -0.160 0.000 0.991 361 K CA -0.631 55.650 56.287 -0.009 0.000 0.845 361 K CB 2.251 34.771 32.500 0.033 0.000 1.197 361 K HN 0.529 nan 8.250 nan 0.000 0.441 362 W N 0.196 121.485 121.300 -0.017 0.000 2.512 362 W HA 0.581 5.240 4.660 -0.001 0.000 0.335 362 W C -0.181 176.325 176.519 -0.022 0.000 1.088 362 W CA -0.231 57.080 57.345 -0.056 0.000 1.236 362 W CB 1.829 31.222 29.460 -0.111 0.000 1.307 362 W HN 0.607 nan 8.180 nan 0.000 0.567 363 A N 3.604 126.536 122.820 0.187 0.000 2.539 363 A HA 0.815 5.134 4.320 -0.001 0.000 0.296 363 A C -1.710 175.963 177.584 0.149 0.000 1.073 363 A CA -0.684 51.435 52.037 0.137 0.000 0.700 363 A CB 1.225 20.266 19.000 0.069 0.000 1.296 363 A HN 0.408 nan 8.150 nan 0.000 0.405 364 I N 2.295 122.958 120.570 0.154 0.000 2.411 364 I HA 0.305 4.475 4.170 -0.001 0.000 0.284 364 I C -0.314 175.886 176.117 0.138 0.000 1.012 364 I CA -0.444 60.947 61.300 0.152 0.000 1.119 364 I CB 0.635 38.774 38.000 0.232 0.000 1.261 364 I HN 0.727 nan 8.210 nan 0.000 0.448 365 N N 4.702 123.449 118.700 0.079 0.000 2.714 365 N HA -0.224 4.515 4.740 -0.001 0.000 0.253 365 N C 0.236 175.808 175.510 0.103 0.000 1.024 365 N CA 1.048 54.161 53.050 0.105 0.000 0.726 365 N CB -0.846 37.765 38.487 0.206 0.000 0.908 365 N HN 0.666 nan 8.380 nan 0.000 0.542 366 D N -2.801 117.639 120.400 0.066 0.000 3.077 366 D HA -0.175 4.464 4.640 -0.001 0.000 0.217 366 D C -0.636 175.711 176.300 0.078 0.000 1.162 366 D CA 1.218 55.259 54.000 0.068 0.000 0.943 366 D CB -0.814 40.031 40.800 0.076 0.000 1.122 366 D HN 0.353 nan 8.370 nan 0.000 0.413 367 V N 0.447 120.418 119.914 0.096 0.000 2.384 367 V HA 0.459 4.578 4.120 -0.001 0.000 0.287 367 V C 0.393 176.549 176.094 0.104 0.000 1.020 367 V CA -0.652 61.705 62.300 0.095 0.000 0.850 367 V CB 1.978 33.862 31.823 0.102 0.000 0.987 367 V HN 0.095 nan 8.190 nan 0.000 0.436 368 S N 4.716 120.468 115.700 0.086 0.000 2.452 368 S HA 0.539 5.008 4.470 -0.001 0.000 0.284 368 S C -0.531 174.116 174.600 0.077 0.000 1.171 368 S CA -0.534 57.718 58.200 0.087 0.000 1.064 368 S CB 0.653 63.892 63.200 0.065 0.000 0.967 368 S HN 0.588 nan 8.310 nan 0.000 0.484 369 L N 5.550 126.823 121.223 0.084 0.000 2.410 369 L HA 0.602 4.941 4.340 -0.001 0.000 0.273 369 L C -0.050 176.843 176.870 0.039 0.000 1.152 369 L CA 0.425 55.311 54.840 0.077 0.000 0.855 369 L CB 0.580 42.691 42.059 0.086 0.000 1.129 369 L HN 0.710 nan 8.230 nan 0.000 0.463 370 A N 6.601 129.445 122.820 0.040 0.000 2.332 370 A HA 0.560 4.879 4.320 -0.001 0.000 0.300 370 A C -0.731 176.863 177.584 0.016 0.000 1.153 370 A CA -0.653 51.386 52.037 0.002 0.000 0.764 370 A CB 0.422 19.417 19.000 -0.009 0.000 1.174 370 A HN 0.713 nan 8.150 nan 0.000 0.467 371 L N 4.374 125.592 121.223 -0.008 0.000 2.416 371 L HA 0.285 4.624 4.340 -0.001 0.000 0.272 371 L C -1.409 175.402 176.870 -0.099 0.000 1.161 371 L CA -1.288 53.528 54.840 -0.041 0.000 0.845 371 L CB 0.605 42.637 42.059 -0.045 0.000 1.119 371 L HN 0.574 nan 8.230 nan 0.000 0.464 372 P HA 0.162 nan 4.420 nan 0.000 0.274 372 P C -2.245 174.966 177.300 -0.148 0.000 1.246 372 P CA -1.372 61.633 63.100 -0.159 0.000 0.795 372 P CB 0.290 31.865 31.700 -0.207 0.000 1.006 373 P HA -0.038 nan 4.420 nan 0.000 0.226 373 P C 0.221 177.477 177.300 -0.073 0.000 1.153 373 P CA 0.887 63.946 63.100 -0.068 0.000 0.777 373 P CB -0.002 31.676 31.700 -0.037 0.000 0.794 374 T N 3.923 118.424 114.554 -0.089 0.000 2.817 374 T HA 0.278 4.628 4.350 -0.001 0.000 0.293 374 T C -2.442 172.172 174.700 -0.145 0.000 0.964 374 T CA -1.418 60.641 62.100 -0.069 0.000 1.085 374 T CB 0.873 69.735 68.868 -0.009 0.000 0.921 374 T HN 0.075 nan 8.240 nan 0.000 0.502 375 P HA 0.037 nan 4.420 nan 0.000 0.267 375 P C 0.168 177.426 177.300 -0.071 0.000 1.209 375 P CA -0.153 62.893 63.100 -0.089 0.000 0.763 375 P CB 0.527 32.225 31.700 -0.004 0.000 0.816 376 Y N 2.987 123.214 120.300 -0.121 0.000 2.139 376 Y HA -0.233 4.316 4.550 -0.001 0.000 0.282 376 Y C 2.417 178.233 175.900 -0.139 0.000 1.179 376 Y CA 1.619 59.578 58.100 -0.235 0.000 1.161 376 Y CB -1.197 37.062 38.460 -0.335 0.000 0.970 376 Y HN 0.235 nan 8.280 nan 0.000 0.511 377 L N -0.168 121.095 121.223 0.067 0.000 2.046 377 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 377 L C 2.447 179.363 176.870 0.076 0.000 1.077 377 L CA 2.208 57.064 54.840 0.027 0.000 0.747 377 L CB -1.174 40.888 42.059 0.005 0.000 0.896 377 L HN 0.199 nan 8.230 nan 0.000 0.432 378 G N -1.246 107.627 108.800 0.122 0.000 2.404 378 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.215 378 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.215 378 G C 1.617 176.671 174.900 0.257 0.000 1.174 378 G CA 0.768 45.996 45.100 0.214 0.000 0.780 378 G HN 0.620 nan 8.290 nan 0.000 0.537 379 A N 0.616 123.555 122.820 0.197 0.000 1.883 379 A HA -0.021 4.298 4.320 -0.001 0.000 0.217 379 A C 2.462 180.208 177.584 0.269 0.000 1.186 379 A CA 1.962 54.149 52.037 0.251 0.000 0.624 379 A CB -0.357 18.828 19.000 0.308 0.000 0.822 379 A HN 0.392 nan 8.150 nan 0.000 0.444 380 M N -1.362 118.373 119.600 0.225 0.000 2.288 380 M HA -0.053 4.426 4.480 -0.001 0.000 0.266 380 M C 2.233 178.563 176.300 0.049 0.000 1.072 380 M CA 1.508 56.915 55.300 0.178 0.000 1.132 380 M CB -0.156 32.529 32.600 0.143 0.000 1.386 380 M HN 0.466 nan 8.290 nan 0.000 0.432 381 K N 0.122 120.500 120.400 -0.037 0.000 2.057 381 K HA -0.162 4.157 4.320 -0.001 0.000 0.206 381 K C 1.101 177.460 176.600 -0.403 0.000 1.050 381 K CA 1.500 57.639 56.287 -0.247 0.000 0.935 381 K CB 0.065 32.329 32.500 -0.394 0.000 0.715 381 K HN 0.262 nan 8.250 nan 0.000 0.439 382 Y N 0.457 120.786 120.300 0.048 0.000 2.490 382 Y HA 0.105 4.654 4.550 -0.001 0.000 0.281 382 Y C 0.240 176.154 175.900 0.022 0.000 1.174 382 Y CA 0.257 58.375 58.100 0.031 0.000 1.295 382 Y CB -0.302 38.175 38.460 0.027 0.000 1.062 382 Y HN 0.244 nan 8.280 nan 0.000 0.522 383 N N 0.461 119.220 118.700 0.098 0.000 2.738 383 N HA -0.210 4.530 4.740 -0.001 0.000 0.249 383 N C -1.368 174.153 175.510 0.020 0.000 1.047 383 N CA 0.088 53.171 53.050 0.055 0.000 0.707 383 N CB -1.166 37.334 38.487 0.023 0.000 0.937 383 N HN 0.275 nan 8.380 nan 0.000 0.545 384 L N 1.190 122.446 121.223 0.056 0.000 2.356 384 L HA 0.172 4.511 4.340 -0.001 0.000 0.282 384 L C 1.503 178.299 176.870 -0.125 0.000 1.132 384 L CA -0.422 54.404 54.840 -0.024 0.000 0.923 384 L CB 0.334 42.434 42.059 0.067 0.000 1.278 384 L HN 0.338 nan 8.230 nan 0.000 0.436 385 L N 2.272 123.317 121.223 -0.296 0.000 2.478 385 L HA -0.082 4.258 4.340 -0.001 0.000 0.223 385 L C 1.719 178.403 176.870 -0.311 0.000 1.140 385 L CA 0.428 55.060 54.840 -0.347 0.000 0.842 385 L CB -0.437 41.444 42.059 -0.298 0.000 0.953 385 L HN 0.710 nan 8.230 nan 0.000 0.452 386 H N -0.842 118.174 119.070 -0.089 0.000 2.551 386 H HA 0.264 4.819 4.556 -0.001 0.000 0.271 386 H C 2.079 177.382 175.328 -0.042 0.000 0.984 386 H CA 0.514 56.520 56.048 -0.071 0.000 1.164 386 H CB 0.189 29.932 29.762 -0.032 0.000 1.437 386 H HN 0.236 nan 8.280 nan 0.000 0.550 387 A N 0.848 123.698 122.820 0.050 0.000 2.014 387 A HA 0.125 4.444 4.320 -0.001 0.000 0.218 387 A C 0.563 178.308 177.584 0.267 0.000 1.163 387 A CA 0.793 52.926 52.037 0.161 0.000 0.652 387 A CB -0.373 18.775 19.000 0.247 0.000 0.808 387 A HN 0.300 nan 8.150 nan 0.000 0.449 388 F N -3.473 116.515 119.950 0.063 0.000 2.923 388 F HA 0.647 5.173 4.527 -0.001 0.000 0.323 388 F C -1.154 174.699 175.800 0.087 0.000 1.189 388 F CA -2.159 55.892 58.000 0.084 0.000 0.930 388 F CB 0.192 39.303 39.000 0.185 0.000 1.414 388 F HN -0.187 nan 8.300 nan 0.000 0.496 389 D N 0.823 121.335 120.400 0.186 0.000 2.312 389 D HA 0.214 4.853 4.640 -0.001 0.000 0.252 389 D C 0.320 176.605 176.300 -0.025 0.000 1.150 389 D CA -0.012 54.013 54.000 0.042 0.000 0.870 389 D CB 1.304 42.167 40.800 0.106 0.000 1.153 389 D HN 0.498 nan 8.370 nan 0.000 0.457 390 Q N 1.993 121.696 119.800 -0.161 0.000 2.425 390 Q HA 0.065 4.404 4.340 -0.001 0.000 0.204 390 Q C -0.209 175.765 176.000 -0.043 0.000 0.933 390 Q CA 0.118 55.829 55.803 -0.154 0.000 0.939 390 Q CB -0.106 28.507 28.738 -0.209 0.000 1.044 390 Q HN 0.436 nan 8.270 nan 0.000 0.513 391 N N 3.484 122.170 118.700 -0.023 0.000 2.492 391 N HA 0.084 4.823 4.740 -0.001 0.000 0.262 391 N C -2.320 173.174 175.510 -0.027 0.000 1.202 391 N CA -0.947 52.093 53.050 -0.016 0.000 0.926 391 N CB 0.139 38.622 38.487 -0.006 0.000 1.078 391 N HN 0.061 nan 8.380 nan 0.000 0.454 392 P HA 0.088 nan 4.420 nan 0.000 0.263 392 P C -2.392 174.828 177.300 -0.134 0.000 1.195 392 P CA -0.706 62.340 63.100 -0.090 0.000 0.762 392 P CB -0.127 31.546 31.700 -0.045 0.000 0.799 393 P HA 0.164 nan 4.420 nan 0.000 0.272 393 P C -2.321 174.885 177.300 -0.157 0.000 1.223 393 P CA -1.663 61.250 63.100 -0.312 0.000 0.784 393 P CB -0.907 30.438 31.700 -0.592 0.000 0.923 394 P HA 0.034 nan 4.420 nan 0.000 0.262 394 P C 0.292 177.792 177.300 0.333 0.000 1.199 394 P CA 0.548 63.747 63.100 0.165 0.000 0.763 394 P CB 0.675 32.472 31.700 0.161 0.000 0.790 395 E N 1.203 121.588 120.200 0.309 0.000 2.452 395 E HA 0.089 4.438 4.350 -0.001 0.000 0.197 395 E C 0.705 177.489 176.600 0.307 0.000 1.022 395 E CA 0.281 56.892 56.400 0.352 0.000 0.890 395 E CB 0.570 30.443 29.700 0.288 0.000 0.918 395 E HN 0.411 nan 8.360 nan 0.000 0.496 396 V N -1.638 118.431 119.914 0.259 0.000 3.130 396 V HA 0.621 4.740 4.120 -0.001 0.000 0.310 396 V C -0.713 175.490 176.094 0.182 0.000 1.158 396 V CA -1.339 61.078 62.300 0.196 0.000 1.029 396 V CB 1.313 33.151 31.823 0.025 0.000 1.057 396 V HN 0.060 nan 8.190 nan 0.000 0.436 397 F N -0.324 119.664 119.950 0.064 0.000 2.594 397 F HA 1.002 5.528 4.527 -0.001 0.000 0.335 397 F C -2.508 173.305 175.800 0.021 0.000 1.058 397 F CA -2.805 55.215 58.000 0.033 0.000 0.981 397 F CB 0.574 39.566 39.000 -0.013 0.000 1.289 397 F HN 0.463 nan 8.300 nan 0.000 0.490 398 P HA 0.027 nan 4.420 nan 0.000 0.266 398 P C 0.276 177.658 177.300 0.137 0.000 1.215 398 P CA 0.069 63.254 63.100 0.141 0.000 0.763 398 P CB 0.991 32.819 31.700 0.214 0.000 0.806 399 E N 3.034 123.201 120.200 -0.055 0.000 2.401 399 E HA -0.204 4.145 4.350 -0.001 0.000 0.199 399 E C 0.316 176.963 176.600 0.079 0.000 1.023 399 E CA 1.341 57.707 56.400 -0.057 0.000 0.859 399 E CB -0.815 28.801 29.700 -0.140 0.000 0.780 399 E HN 0.581 nan 8.360 nan 0.000 0.523 400 D N -0.876 119.586 120.400 0.104 0.000 2.328 400 D HA -0.063 4.576 4.640 -0.001 0.000 0.226 400 D C 0.014 176.407 176.300 0.155 0.000 1.066 400 D CA -0.460 53.600 54.000 0.100 0.000 0.861 400 D CB -0.687 40.149 40.800 0.060 0.000 0.912 400 D HN 0.151 nan 8.370 nan 0.000 0.521 401 Y N 1.487 121.876 120.300 0.148 0.000 2.377 401 Y HA 0.193 4.743 4.550 -0.001 0.000 0.330 401 Y C -0.133 175.846 175.900 0.131 0.000 1.108 401 Y CA -0.680 57.513 58.100 0.155 0.000 1.308 401 Y CB 0.741 39.337 38.460 0.226 0.000 1.216 401 Y HN -0.157 nan 8.280 nan 0.000 0.518 402 D N 6.509 126.776 120.400 -0.222 0.000 2.411 402 D HA 0.061 4.700 4.640 -0.001 0.000 0.225 402 D C 0.874 177.188 176.300 0.022 0.000 1.156 402 D CA -0.219 53.734 54.000 -0.079 0.000 0.874 402 D CB 0.108 40.823 40.800 -0.143 0.000 1.034 402 D HN 0.664 nan 8.370 nan 0.000 0.502 403 I N -0.041 120.708 120.570 0.299 0.000 3.334 403 I HA 0.084 4.253 4.170 -0.001 0.000 0.282 403 I C 0.237 176.553 176.117 0.331 0.000 1.313 403 I CA 0.558 62.101 61.300 0.405 0.000 1.396 403 I CB 0.223 38.447 38.000 0.374 0.000 1.054 403 I HN 0.058 nan 8.210 nan 0.000 0.495 404 D N 1.079 121.582 120.400 0.172 0.000 2.369 404 D HA 0.146 4.785 4.640 -0.001 0.000 0.211 404 D C 0.187 176.545 176.300 0.098 0.000 1.077 404 D CA 0.311 54.376 54.000 0.107 0.000 0.842 404 D CB 0.776 41.554 40.800 -0.036 0.000 0.947 404 D HN 0.300 nan 8.370 nan 0.000 0.509 405 T N 1.545 116.140 114.554 0.070 0.000 2.885 405 T HA 0.360 4.710 4.350 -0.001 0.000 0.285 405 T C -2.582 172.143 174.700 0.042 0.000 1.019 405 T CA -1.531 60.582 62.100 0.022 0.000 1.010 405 T CB 2.537 71.373 68.868 -0.053 0.000 1.022 405 T HN -0.232 nan 8.240 nan 0.000 0.466 406 P HA 0.096 nan 4.420 nan 0.000 0.266 406 P C -2.419 174.891 177.300 0.016 0.000 1.186 406 P CA -0.730 62.386 63.100 0.028 0.000 0.767 406 P CB -0.392 31.312 31.700 0.007 0.000 0.820 407 P HA -0.004 nan 4.420 nan 0.000 0.270 407 P C 0.968 178.279 177.300 0.019 0.000 1.223 407 P CA 0.173 63.317 63.100 0.074 0.000 0.785 407 P CB 0.199 31.957 31.700 0.097 0.000 0.923 408 T N -3.028 111.542 114.554 0.026 0.000 3.044 408 T HA -0.016 4.334 4.350 -0.001 0.000 0.255 408 T C 0.640 175.351 174.700 0.019 0.000 1.073 408 T CA 0.266 62.373 62.100 0.011 0.000 1.125 408 T CB -0.690 68.183 68.868 0.009 0.000 0.908 408 T HN 0.439 nan 8.240 nan 0.000 0.480 409 N N 0.972 119.694 118.700 0.036 0.000 2.800 409 N HA -0.195 4.544 4.740 -0.001 0.000 0.250 409 N C 0.704 176.234 175.510 0.033 0.000 1.078 409 N CA 1.064 54.132 53.050 0.029 0.000 0.804 409 N CB -1.414 37.078 38.487 0.007 0.000 1.135 409 N HN 0.764 nan 8.380 nan 0.000 0.565 410 E N 0.895 121.119 120.200 0.040 0.000 2.038 410 E HA -0.138 4.212 4.350 -0.001 0.000 0.195 410 E C 0.810 177.435 176.600 0.041 0.000 1.000 410 E CA 1.351 57.773 56.400 0.037 0.000 0.803 410 E CB 0.078 29.802 29.700 0.040 0.000 0.750 410 E HN 0.452 nan 8.360 nan 0.000 0.448 411 K N 0.051 120.482 120.400 0.053 0.000 2.387 411 K HA 0.142 4.461 4.320 -0.001 0.000 0.203 411 K C -0.395 176.239 176.600 0.056 0.000 1.030 411 K CA -0.091 56.228 56.287 0.054 0.000 1.099 411 K CB 1.273 33.811 32.500 0.063 0.000 0.863 411 K HN -0.024 nan 8.250 nan 0.000 0.529 412 T N 3.722 118.308 114.554 0.053 0.000 2.853 412 T HA 0.083 4.433 4.350 -0.001 0.000 0.298 412 T C 0.303 175.032 174.700 0.048 0.000 0.978 412 T CA -0.095 62.035 62.100 0.051 0.000 1.152 412 T CB 0.459 69.350 68.868 0.039 0.000 0.914 412 T HN 0.274 nan 8.240 nan 0.000 0.539 413 R N 2.454 122.985 120.500 0.052 0.000 2.885 413 R HA 0.614 4.954 4.340 -0.001 0.000 0.260 413 R C -1.339 174.992 176.300 0.051 0.000 1.107 413 R CA -1.040 55.089 56.100 0.049 0.000 0.978 413 R CB 1.177 31.505 30.300 0.048 0.000 1.227 413 R HN 0.517 nan 8.270 nan 0.000 0.473 414 I N 0.010 120.607 120.570 0.045 0.000 2.437 414 I HA 0.619 4.788 4.170 -0.001 0.000 0.298 414 I C 0.196 176.343 176.117 0.050 0.000 0.984 414 I CA -0.398 60.928 61.300 0.042 0.000 1.214 414 I CB 2.040 40.054 38.000 0.023 0.000 1.365 414 I HN 0.927 nan 8.210 nan 0.000 0.469 415 G N 3.470 112.308 108.800 0.063 0.000 2.600 415 G HA2 0.296 4.255 3.960 -0.001 0.000 0.293 415 G HA3 0.296 4.255 3.960 -0.001 0.000 0.293 415 G C -1.029 173.934 174.900 0.105 0.000 1.408 415 G CA -0.604 44.542 45.100 0.078 0.000 0.782 415 G HN 0.733 nan 8.290 nan 0.000 0.482 416 N N -0.563 118.223 118.700 0.143 0.000 2.381 416 N HA 0.178 4.917 4.740 -0.001 0.000 0.257 416 N C 0.579 176.263 175.510 0.291 0.000 1.409 416 N CA -0.319 52.867 53.050 0.226 0.000 0.836 416 N CB 1.356 39.984 38.487 0.235 0.000 1.384 416 N HN 0.774 nan 8.380 nan 0.000 0.490 417 G N 0.677 109.585 108.800 0.180 0.000 2.634 417 G HA2 0.431 4.390 3.960 -0.001 0.000 0.255 417 G HA3 0.431 4.390 3.960 -0.001 0.000 0.255 417 G C -0.525 174.380 174.900 0.008 0.000 1.205 417 G CA -0.112 45.083 45.100 0.157 0.000 0.884 417 G HN 0.055 nan 8.290 nan 0.000 0.549 418 V N 0.254 120.147 119.914 -0.036 0.000 2.656 418 V HA 0.306 4.426 4.120 -0.001 0.000 0.307 418 V C -1.179 174.829 176.094 -0.143 0.000 1.051 418 V CA -0.765 61.457 62.300 -0.130 0.000 0.893 418 V CB 1.782 33.453 31.823 -0.253 0.000 0.999 418 V HN 0.606 nan 8.190 nan 0.000 0.426 419 Y N 3.195 123.478 120.300 -0.027 0.000 2.393 419 Y HA 0.424 4.973 4.550 -0.001 0.000 0.338 419 Y C 0.591 176.159 175.900 -0.555 0.000 1.029 419 Y CA 0.025 57.994 58.100 -0.218 0.000 1.239 419 Y CB 0.587 38.955 38.460 -0.153 0.000 1.170 419 Y HN 0.553 nan 8.280 nan 0.000 0.515 420 Q N 2.940 122.496 119.800 -0.406 0.000 2.282 420 Q HA 0.541 4.881 4.340 -0.001 0.000 0.260 420 Q C -1.467 174.211 176.000 -0.537 0.000 0.964 420 Q CA -0.633 54.933 55.803 -0.395 0.000 0.880 420 Q CB 1.443 30.105 28.738 -0.126 0.000 1.286 420 Q HN 0.475 nan 8.270 nan 0.000 0.445 421 F N 0.701 120.680 119.950 0.048 0.000 2.546 421 F HA 0.431 4.957 4.527 -0.001 0.000 0.320 421 F C 0.192 176.009 175.800 0.028 0.000 1.076 421 F CA -1.081 56.920 58.000 0.001 0.000 0.928 421 F CB 1.289 40.258 39.000 -0.051 0.000 1.189 421 F HN 0.204 nan 8.300 nan 0.000 0.465 422 K N 2.270 122.798 120.400 0.214 0.000 2.276 422 K HA 0.315 4.634 4.320 -0.001 0.000 0.283 422 K C -0.359 176.314 176.600 0.122 0.000 1.044 422 K CA -0.768 55.596 56.287 0.128 0.000 0.944 422 K CB 0.897 33.446 32.500 0.082 0.000 1.012 422 K HN 0.661 nan 8.250 nan 0.000 0.472 423 I N 4.097 124.737 120.570 0.116 0.000 2.872 423 I HA -0.065 4.104 4.170 -0.001 0.000 0.287 423 I C 0.947 177.106 176.117 0.070 0.000 1.197 423 I CA 1.732 63.099 61.300 0.111 0.000 1.390 423 I CB -0.172 37.892 38.000 0.107 0.000 1.400 423 I HN 0.956 nan 8.210 nan 0.000 0.544 424 G N 4.628 113.461 108.800 0.055 0.000 2.255 424 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.196 424 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.196 424 G C 0.227 175.109 174.900 -0.030 0.000 0.998 424 G CA -0.167 44.945 45.100 0.020 0.000 0.656 424 G HN 0.580 nan 8.290 nan 0.000 0.490 425 E N 0.349 120.514 120.200 -0.059 0.000 2.413 425 E HA 0.350 4.700 4.350 -0.001 0.000 0.263 425 E C 0.065 176.512 176.600 -0.254 0.000 1.015 425 E CA 0.023 56.342 56.400 -0.136 0.000 0.916 425 E CB 1.651 31.257 29.700 -0.157 0.000 0.947 425 E HN 0.103 nan 8.360 nan 0.000 0.440 426 V N 4.369 124.148 119.914 -0.226 0.000 2.334 426 V HA 0.097 4.216 4.120 -0.001 0.000 0.267 426 V C -0.034 175.823 176.094 -0.395 0.000 1.040 426 V CA -0.432 61.709 62.300 -0.264 0.000 0.866 426 V CB 0.976 32.727 31.823 -0.119 0.000 1.019 426 V HN 0.344 nan 8.190 nan 0.000 0.468 427 V N 4.374 123.816 119.914 -0.786 0.000 2.427 427 V HA 0.425 4.544 4.120 -0.001 0.000 0.286 427 V C -0.033 175.606 176.094 -0.759 0.000 1.034 427 V CA -0.618 61.105 62.300 -0.961 0.000 0.893 427 V CB 1.807 32.593 31.823 -1.729 0.000 0.982 427 V HN 0.758 nan 8.190 nan 0.000 0.452 428 D N 2.788 122.828 120.400 -0.600 0.000 2.256 428 D HA 0.542 5.181 4.640 -0.001 0.000 0.240 428 D C -1.198 174.776 176.300 -0.544 0.000 1.062 428 D CA -0.078 53.588 54.000 -0.557 0.000 0.832 428 D CB 2.426 42.751 40.800 -0.792 0.000 1.135 428 D HN 0.300 nan 8.370 nan 0.000 0.484 429 V N 4.404 124.062 119.914 -0.427 0.000 2.487 429 V HA 0.383 4.502 4.120 -0.001 0.000 0.298 429 V C -0.102 175.738 176.094 -0.423 0.000 1.028 429 V CA -0.732 61.338 62.300 -0.384 0.000 0.860 429 V CB 1.762 33.474 31.823 -0.184 0.000 0.991 429 V HN 0.394 nan 8.190 nan 0.000 0.427 430 I N 5.635 125.894 120.570 -0.518 0.000 2.330 430 I HA 0.397 4.566 4.170 -0.001 0.000 0.289 430 I C -0.212 175.795 176.117 -0.183 0.000 1.001 430 I CA 0.068 61.131 61.300 -0.396 0.000 1.193 430 I CB 1.432 39.043 38.000 -0.650 0.000 1.345 430 I HN 0.409 nan 8.210 nan 0.000 0.461 431 L N 6.253 127.385 121.223 -0.150 0.000 2.265 431 L HA 0.456 4.796 4.340 -0.001 0.000 0.288 431 L C -0.137 176.732 176.870 -0.001 0.000 1.058 431 L CA -0.517 54.194 54.840 -0.216 0.000 0.809 431 L CB 0.935 42.725 42.059 -0.448 0.000 1.179 431 L HN 0.497 nan 8.230 nan 0.000 0.429 432 Q N 3.484 123.289 119.800 0.008 0.000 2.348 432 Q HA 0.299 4.638 4.340 -0.001 0.000 0.265 432 Q C -0.614 175.393 176.000 0.012 0.000 0.998 432 Q CA -0.339 55.523 55.803 0.098 0.000 0.831 432 Q CB 1.181 29.960 28.738 0.069 0.000 1.251 432 Q HN 0.460 nan 8.270 nan 0.000 0.456 433 N N 2.032 120.799 118.700 0.111 0.000 2.408 433 N HA 0.788 5.527 4.740 -0.001 0.000 0.260 433 N C -1.375 174.201 175.510 0.111 0.000 1.242 433 N CA 0.390 53.507 53.050 0.111 0.000 0.959 433 N CB 1.197 39.766 38.487 0.137 0.000 1.201 433 N HN 0.722 nan 8.380 nan 0.000 0.511 434 A N 0.842 123.721 122.820 0.099 0.000 2.536 434 A HA 0.377 4.697 4.320 -0.001 0.000 0.293 434 A C -0.896 176.756 177.584 0.113 0.000 1.119 434 A CA -0.762 51.375 52.037 0.166 0.000 0.654 434 A CB 0.314 19.395 19.000 0.134 0.000 1.291 434 A HN 0.733 nan 8.150 nan 0.000 0.439 435 N N -0.163 118.685 118.700 0.246 0.000 2.518 435 N HA 0.487 5.227 4.740 -0.001 0.000 0.266 435 N C 0.433 176.004 175.510 0.102 0.000 1.196 435 N CA 0.118 53.288 53.050 0.200 0.000 0.947 435 N CB 0.253 38.925 38.487 0.308 0.000 1.098 435 N HN 0.584 nan 8.380 nan 0.000 0.450 436 M N 1.701 121.328 119.600 0.045 0.000 2.066 436 M HA 0.188 4.668 4.480 -0.001 0.000 0.203 436 M C 1.385 177.652 176.300 -0.055 0.000 1.145 436 M CA -0.626 54.644 55.300 -0.050 0.000 1.084 436 M CB 0.210 32.784 32.600 -0.043 0.000 1.177 436 M HN 0.524 nan 8.290 nan 0.000 0.588 437 M N 0.325 119.852 119.600 -0.121 0.000 2.132 437 M HA -0.002 4.477 4.480 -0.001 0.000 0.263 437 M C 0.699 176.976 176.300 -0.039 0.000 1.065 437 M CA 1.323 56.571 55.300 -0.086 0.000 1.122 437 M CB -1.022 31.506 32.600 -0.120 0.000 1.365 437 M HN 0.399 nan 8.290 nan 0.000 0.411 438 K N 2.163 122.544 120.400 -0.033 0.000 2.412 438 K HA 0.028 4.348 4.320 -0.001 0.000 0.281 438 K C -0.481 176.140 176.600 0.034 0.000 1.027 438 K CA 0.077 56.363 56.287 -0.001 0.000 0.989 438 K CB 0.566 33.066 32.500 0.001 0.000 0.935 438 K HN 0.186 nan 8.250 nan 0.000 0.475 439 E N 2.994 123.217 120.200 0.039 0.000 2.452 439 E HA -0.116 4.233 4.350 -0.001 0.000 0.261 439 E C -0.379 176.278 176.600 0.095 0.000 0.987 439 E CA 0.551 56.988 56.400 0.061 0.000 0.926 439 E CB 0.110 29.837 29.700 0.045 0.000 0.934 439 E HN 0.690 nan 8.360 nan 0.000 0.452 440 N N 0.815 119.601 118.700 0.142 0.000 2.754 440 N HA -0.219 4.520 4.740 -0.001 0.000 0.248 440 N C -1.426 174.232 175.510 0.246 0.000 1.093 440 N CA 0.088 53.261 53.050 0.205 0.000 0.699 440 N CB -0.697 37.871 38.487 0.135 0.000 1.016 440 N HN 0.180 nan 8.380 nan 0.000 0.552 441 L N -0.115 121.236 121.223 0.213 0.000 2.409 441 L HA 0.777 5.117 4.340 -0.001 0.000 0.272 441 L C -0.802 176.062 176.870 -0.010 0.000 0.980 441 L CA -0.504 54.416 54.840 0.133 0.000 0.826 441 L CB 2.211 44.328 42.059 0.097 0.000 1.268 441 L HN 0.002 nan 8.230 nan 0.000 0.407 442 S N 3.353 118.930 115.700 -0.205 0.000 2.548 442 S HA 0.696 5.166 4.470 -0.001 0.000 0.276 442 S C -1.070 173.424 174.600 -0.176 0.000 1.129 442 S CA -0.574 57.416 58.200 -0.350 0.000 0.931 442 S CB 1.253 63.785 63.200 -1.114 0.000 1.068 442 S HN 0.758 nan 8.310 nan 0.000 0.480 443 E N 1.168 121.336 120.200 -0.054 0.000 2.264 443 E HA 0.480 4.830 4.350 -0.001 0.000 0.260 443 E C -0.438 175.988 176.600 -0.290 0.000 0.961 443 E CA -0.984 55.352 56.400 -0.108 0.000 0.834 443 E CB 1.520 31.184 29.700 -0.060 0.000 1.230 443 E HN 0.728 nan 8.360 nan 0.000 0.412 444 T N -0.788 113.615 114.554 -0.251 0.000 2.907 444 T HA 0.231 4.580 4.350 -0.001 0.000 0.298 444 T C -0.313 174.104 174.700 -0.472 0.000 1.017 444 T CA -0.496 61.436 62.100 -0.280 0.000 1.118 444 T CB 0.464 69.266 68.868 -0.109 0.000 0.948 444 T HN 0.342 nan 8.240 nan 0.000 0.531 445 H N 3.055 122.107 119.070 -0.030 0.000 2.823 445 H HA 0.343 4.898 4.556 -0.001 0.000 0.332 445 H C -2.702 172.644 175.328 0.029 0.000 0.980 445 H CA -1.950 54.100 56.048 0.004 0.000 1.286 445 H CB 2.125 31.929 29.762 0.069 0.000 1.541 445 H HN 0.537 nan 8.280 nan 0.000 0.521 446 P HA 0.009 nan 4.420 nan 0.000 0.276 446 P C -0.583 176.761 177.300 0.074 0.000 1.264 446 P CA -0.170 62.988 63.100 0.097 0.000 0.769 446 P CB 0.418 32.194 31.700 0.127 0.000 0.840 447 W N 3.076 124.396 121.300 0.034 0.000 2.433 447 W HA 0.341 5.000 4.660 -0.001 0.000 0.315 447 W C 0.518 177.143 176.519 0.177 0.000 1.087 447 W CA 0.278 57.590 57.345 -0.056 0.000 1.205 447 W CB 1.004 30.302 29.460 -0.271 0.000 1.288 447 W HN 0.440 nan 8.180 nan 0.000 0.504 448 H N 3.318 122.473 119.070 0.142 0.000 2.529 448 H HA 0.533 5.088 4.556 -0.001 0.000 0.348 448 H C -1.544 174.008 175.328 0.374 0.000 1.079 448 H CA -0.751 55.424 56.048 0.211 0.000 1.198 448 H CB 1.162 30.960 29.762 0.060 0.000 1.521 448 H HN 0.436 nan 8.280 nan 0.000 0.514 449 L N 5.760 126.930 121.223 -0.089 0.000 2.307 449 L HA 0.333 4.672 4.340 -0.001 0.000 0.284 449 L C -0.233 176.317 176.870 -0.533 0.000 1.023 449 L CA -0.701 54.059 54.840 -0.132 0.000 0.810 449 L CB 0.745 42.720 42.059 -0.140 0.000 1.231 449 L HN 0.745 nan 8.230 nan 0.000 0.423 450 H N 2.890 121.766 119.070 -0.324 0.000 2.525 450 H HA 0.126 4.682 4.556 -0.001 0.000 0.339 450 H C 0.882 175.993 175.328 -0.361 0.000 1.109 450 H CA 0.656 56.591 56.048 -0.189 0.000 1.352 450 H CB 1.577 31.410 29.762 0.120 0.000 1.461 450 H HN 0.927 nan 8.280 nan 0.000 0.533 451 G N 2.472 110.921 108.800 -0.585 0.000 2.168 451 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.257 451 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.257 451 G C -0.398 173.696 174.900 -1.343 0.000 0.997 451 G CA 0.714 44.948 45.100 -1.444 0.000 0.708 451 G HN 0.857 nan 8.290 nan 0.000 0.520 452 H N -1.237 117.460 119.070 -0.622 0.000 3.042 452 H HA 0.592 5.147 4.556 -0.001 0.000 0.346 452 H C -1.418 173.629 175.328 -0.469 0.000 1.294 452 H CA -0.900 54.855 56.048 -0.489 0.000 1.141 452 H CB 1.297 30.785 29.762 -0.458 0.000 1.872 452 H HN 0.084 nan 8.280 nan 0.000 0.541 453 D N 1.079 121.289 120.400 -0.316 0.000 2.342 453 D HA 0.347 4.987 4.640 -0.001 0.000 0.243 453 D C -0.669 175.350 176.300 -0.467 0.000 1.019 453 D CA -0.411 53.289 54.000 -0.500 0.000 0.864 453 D CB 1.726 42.252 40.800 -0.456 0.000 1.315 453 D HN 0.271 nan 8.370 nan 0.000 0.468 454 F N -1.363 118.381 119.950 -0.342 0.000 2.618 454 F HA 0.655 5.182 4.527 -0.001 0.000 0.332 454 F C -0.584 175.037 175.800 -0.297 0.000 1.061 454 F CA -1.502 56.326 58.000 -0.287 0.000 0.974 454 F CB 0.876 39.789 39.000 -0.146 0.000 1.310 454 F HN 0.155 nan 8.300 nan 0.000 0.491 455 W N 1.483 122.964 121.300 0.302 0.000 2.390 455 W HA 0.538 5.197 4.660 -0.001 0.000 0.312 455 W C -1.077 175.572 176.519 0.216 0.000 1.123 455 W CA -1.025 56.436 57.345 0.194 0.000 1.202 455 W CB 1.954 31.475 29.460 0.101 0.000 1.251 455 W HN 0.198 nan 8.180 nan 0.000 0.511 456 V N 5.869 126.007 119.914 0.374 0.000 2.356 456 V HA -0.078 4.041 4.120 -0.001 0.000 0.258 456 V C 1.011 177.166 176.094 0.102 0.000 1.065 456 V CA -0.138 62.273 62.300 0.184 0.000 0.935 456 V CB 0.472 32.398 31.823 0.172 0.000 1.061 456 V HN 0.433 nan 8.190 nan 0.000 0.484 457 L N 4.197 125.448 121.223 0.046 0.000 2.109 457 L HA 0.334 4.673 4.340 -0.001 0.000 0.207 457 L C 1.218 178.094 176.870 0.009 0.000 1.086 457 L CA 1.751 56.615 54.840 0.041 0.000 0.760 457 L CB -0.675 41.401 42.059 0.030 0.000 0.910 457 L HN 0.822 nan 8.230 nan 0.000 0.437 458 G N -3.605 105.133 108.800 -0.103 0.000 2.441 458 G HA2 0.420 4.380 3.960 -0.001 0.000 0.294 458 G HA3 0.420 4.380 3.960 -0.001 0.000 0.294 458 G C -2.101 172.493 174.900 -0.510 0.000 1.393 458 G CA -0.575 44.441 45.100 -0.140 0.000 0.796 458 G HN -0.189 nan 8.290 nan 0.000 0.494 459 Y N -1.135 118.838 120.300 -0.545 0.000 2.534 459 Y HA 0.778 5.327 4.550 -0.001 0.000 0.345 459 Y C 0.584 175.788 175.900 -1.159 0.000 1.031 459 Y CA -0.159 57.448 58.100 -0.822 0.000 1.022 459 Y CB 2.772 40.951 38.460 -0.467 0.000 1.292 459 Y HN 1.074 nan 8.280 nan 0.000 0.459 460 G N 0.737 108.711 108.800 -1.377 0.000 2.677 460 G HA2 0.420 4.379 3.960 -0.001 0.000 0.291 460 G HA3 0.420 4.379 3.960 -0.001 0.000 0.291 460 G C -2.043 172.629 174.900 -0.380 0.000 1.435 460 G CA -0.940 43.693 45.100 -0.777 0.000 0.826 460 G HN 0.446 nan 8.290 nan 0.000 0.491 461 D N 0.059 120.495 120.400 0.059 0.000 2.225 461 D HA 0.551 5.190 4.640 -0.001 0.000 0.249 461 D C 0.953 177.438 176.300 0.307 0.000 1.052 461 D CA 1.218 55.319 54.000 0.168 0.000 0.909 461 D CB 1.886 42.768 40.800 0.138 0.000 1.186 461 D HN 1.113 nan 8.370 nan 0.000 0.431 462 G N 1.746 110.737 108.800 0.317 0.000 2.642 462 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.231 462 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.231 462 G C -0.211 174.972 174.900 0.471 0.000 1.338 462 G CA -0.508 44.790 45.100 0.330 0.000 0.883 462 G HN 0.570 nan 8.290 nan 0.000 0.570 463 K N -0.508 120.106 120.400 0.357 0.000 2.249 463 K HA 0.488 4.808 4.320 -0.001 0.000 0.280 463 K C 0.252 176.984 176.600 0.221 0.000 1.033 463 K CA -0.594 55.897 56.287 0.340 0.000 0.946 463 K CB 0.345 32.996 32.500 0.252 0.000 1.005 463 K HN 0.508 nan 8.250 nan 0.000 0.469 464 F N 3.415 123.314 119.950 -0.086 0.000 2.578 464 F HA 0.035 4.561 4.527 -0.001 0.000 0.376 464 F C -0.047 175.587 175.800 -0.278 0.000 1.085 464 F CA 0.451 58.107 58.000 -0.574 0.000 1.260 464 F CB 0.469 39.051 39.000 -0.696 0.000 1.095 464 F HN 0.498 nan 8.300 nan 0.000 0.573 465 S N 4.265 119.373 115.700 -0.988 0.000 2.600 465 S HA 0.725 5.194 4.470 -0.001 0.000 0.300 465 S C 0.476 174.534 174.600 -0.903 0.000 1.087 465 S CA -0.489 57.316 58.200 -0.657 0.000 0.965 465 S CB 1.509 64.504 63.200 -0.341 0.000 1.089 465 S HN 0.954 nan 8.310 nan 0.000 0.496 466 A N 0.819 123.363 122.820 -0.459 0.000 2.070 466 A HA -0.046 4.274 4.320 -0.001 0.000 0.220 466 A C 1.724 179.163 177.584 -0.242 0.000 1.159 466 A CA 1.131 53.001 52.037 -0.278 0.000 0.656 466 A CB -0.712 18.235 19.000 -0.088 0.000 0.800 466 A HN 0.814 nan 8.150 nan 0.000 0.453 467 E N -0.095 119.961 120.200 -0.240 0.000 2.472 467 E HA -0.143 4.206 4.350 -0.001 0.000 0.200 467 E C 1.290 177.795 176.600 -0.158 0.000 1.046 467 E CA 0.831 57.139 56.400 -0.153 0.000 0.871 467 E CB -0.138 29.492 29.700 -0.117 0.000 0.806 467 E HN 0.709 nan 8.360 nan 0.000 0.533 468 E N 0.653 120.671 120.200 -0.305 0.000 2.435 468 E HA -0.086 4.263 4.350 -0.001 0.000 0.195 468 E C 1.532 178.118 176.600 -0.023 0.000 1.029 468 E CA 0.185 56.461 56.400 -0.206 0.000 0.865 468 E CB 0.100 29.481 29.700 -0.532 0.000 0.833 468 E HN 0.078 nan 8.360 nan 0.000 0.510 469 E N -0.191 120.001 120.200 -0.014 0.000 2.114 469 E HA -0.207 4.143 4.350 -0.001 0.000 0.199 469 E C 1.633 178.283 176.600 0.084 0.000 1.008 469 E CA 1.723 58.171 56.400 0.080 0.000 0.810 469 E CB -0.195 29.547 29.700 0.071 0.000 0.739 469 E HN 0.296 nan 8.360 nan 0.000 0.456 470 S N -0.843 114.892 115.700 0.058 0.000 2.555 470 S HA -0.105 4.364 4.470 -0.001 0.000 0.230 470 S C 1.873 176.519 174.600 0.075 0.000 0.978 470 S CA 0.826 59.060 58.200 0.057 0.000 0.934 470 S CB -0.232 62.991 63.200 0.039 0.000 0.766 470 S HN 0.304 nan 8.310 nan 0.000 0.533 471 S N 1.401 117.168 115.700 0.110 0.000 2.478 471 S HA 0.242 4.712 4.470 -0.001 0.000 0.222 471 S C 0.654 175.332 174.600 0.130 0.000 1.008 471 S CA -0.392 57.884 58.200 0.127 0.000 0.928 471 S CB -0.735 62.572 63.200 0.179 0.000 0.781 471 S HN 0.475 nan 8.310 nan 0.000 0.518 472 L N 3.422 124.735 121.223 0.150 0.000 2.534 472 L HA 0.175 4.515 4.340 -0.001 0.000 0.271 472 L C 0.414 177.329 176.870 0.076 0.000 1.178 472 L CA -0.273 54.645 54.840 0.130 0.000 0.907 472 L CB -0.225 41.914 42.059 0.134 0.000 1.164 472 L HN 0.216 nan 8.230 nan 0.000 0.482 473 N N 4.559 123.297 118.700 0.064 0.000 2.402 473 N HA 0.108 4.848 4.740 -0.001 0.000 0.259 473 N C 0.347 175.871 175.510 0.022 0.000 1.167 473 N CA 0.125 53.203 53.050 0.046 0.000 0.949 473 N CB 0.631 39.151 38.487 0.056 0.000 1.212 473 N HN 0.566 nan 8.380 nan 0.000 0.493 474 L N 2.154 123.376 121.223 -0.002 0.000 2.607 474 L HA 0.155 4.495 4.340 -0.001 0.000 0.228 474 L C 1.811 178.644 176.870 -0.061 0.000 1.123 474 L CA 0.077 54.886 54.840 -0.053 0.000 0.890 474 L CB 0.027 42.054 42.059 -0.054 0.000 1.103 474 L HN 0.370 nan 8.230 nan 0.000 0.468 475 K N 0.728 121.118 120.400 -0.017 0.000 2.141 475 K HA 0.009 4.328 4.320 -0.001 0.000 0.202 475 K C 1.293 177.904 176.600 0.019 0.000 1.045 475 K CA 1.251 57.536 56.287 -0.003 0.000 0.971 475 K CB 0.211 32.718 32.500 0.012 0.000 0.795 475 K HN -0.032 nan 8.250 nan 0.000 0.459 476 N N 0.500 119.228 118.700 0.045 0.000 2.299 476 N HA 0.246 4.985 4.740 -0.001 0.000 0.246 476 N C -2.842 172.745 175.510 0.128 0.000 1.254 476 N CA -1.705 51.395 53.050 0.083 0.000 0.879 476 N CB 0.850 39.384 38.487 0.077 0.000 1.214 476 N HN 0.132 nan 8.380 nan 0.000 0.510 477 P HA 0.225 nan 4.420 nan 0.000 0.271 477 P C -2.812 174.678 177.300 0.317 0.000 1.216 477 P CA -0.899 62.331 63.100 0.215 0.000 0.771 477 P CB 0.791 32.614 31.700 0.204 0.000 0.864 478 P HA 0.187 nan 4.420 nan 0.000 0.274 478 P C -0.413 176.977 177.300 0.151 0.000 1.231 478 P CA -0.086 63.137 63.100 0.205 0.000 0.790 478 P CB 0.844 32.651 31.700 0.177 0.000 0.951 479 L N 3.474 124.703 121.223 0.011 0.000 2.265 479 L HA 0.400 4.739 4.340 -0.001 0.000 0.288 479 L C 1.164 177.890 176.870 -0.241 0.000 1.058 479 L CA -0.112 54.589 54.840 -0.231 0.000 0.809 479 L CB 0.449 42.328 42.059 -0.300 0.000 1.179 479 L HN 0.335 nan 8.230 nan 0.000 0.429 480 R N 1.493 121.751 120.500 -0.403 0.000 2.855 480 R HA 0.326 4.666 4.340 -0.001 0.000 0.266 480 R C -0.138 175.582 176.300 -0.967 0.000 1.034 480 R CA -0.718 55.098 56.100 -0.474 0.000 0.944 480 R CB 1.750 31.925 30.300 -0.208 0.000 1.219 480 R HN 0.679 nan 8.270 nan 0.000 0.474 481 N N -1.859 116.465 118.700 -0.627 0.000 2.210 481 N HA 0.046 4.786 4.740 -0.001 0.000 0.203 481 N C -0.700 174.755 175.510 -0.091 0.000 1.175 481 N CA -0.026 52.670 53.050 -0.591 0.000 0.894 481 N CB 1.018 39.356 38.487 -0.250 0.000 1.041 481 N HN 0.246 nan 8.380 nan 0.000 0.506 482 T N 0.190 114.803 114.554 0.097 0.000 2.893 482 T HA 0.608 4.958 4.350 -0.001 0.000 0.293 482 T C -1.529 173.413 174.700 0.404 0.000 1.027 482 T CA -0.713 61.599 62.100 0.354 0.000 0.988 482 T CB 2.530 71.536 68.868 0.229 0.000 1.043 482 T HN -0.054 nan 8.240 nan 0.000 0.461 483 V N 3.101 123.292 119.914 0.462 0.000 2.932 483 V HA 0.699 4.818 4.120 -0.001 0.000 0.307 483 V C -0.957 175.264 176.094 0.211 0.000 1.147 483 V CA -0.758 61.758 62.300 0.360 0.000 0.951 483 V CB 2.096 34.146 31.823 0.379 0.000 1.031 483 V HN 0.857 nan 8.190 nan 0.000 0.426 484 V N 5.393 125.336 119.914 0.049 0.000 2.743 484 V HA 0.643 4.763 4.120 -0.001 0.000 0.301 484 V C 0.095 176.112 176.094 -0.129 0.000 1.057 484 V CA -0.652 61.523 62.300 -0.208 0.000 1.006 484 V CB 1.346 32.654 31.823 -0.857 0.000 1.024 484 V HN 0.819 nan 8.190 nan 0.000 0.473 485 I N -0.116 120.383 120.570 -0.118 0.000 2.377 485 I HA 0.625 4.794 4.170 -0.001 0.000 0.293 485 I C -0.662 175.319 176.117 -0.226 0.000 0.987 485 I CA -0.407 60.872 61.300 -0.036 0.000 1.185 485 I CB 1.142 39.194 38.000 0.087 0.000 1.341 485 I HN 0.404 nan 8.210 nan 0.000 0.455 486 F N 4.648 124.618 119.950 0.032 0.000 2.370 486 F HA 0.468 4.995 4.527 -0.001 0.000 0.319 486 F C -1.942 173.775 175.800 -0.137 0.000 1.129 486 F CA -2.238 55.710 58.000 -0.086 0.000 1.109 486 F CB 0.134 39.100 39.000 -0.056 0.000 1.262 486 F HN 0.264 nan 8.300 nan 0.000 0.534 487 P HA -0.092 nan 4.420 nan 0.000 0.260 487 P C -1.043 176.260 177.300 0.005 0.000 1.172 487 P CA 0.808 63.764 63.100 -0.239 0.000 0.760 487 P CB -0.218 31.232 31.700 -0.417 0.000 0.773 488 Y N 0.044 120.397 120.300 0.089 0.000 4.177 488 Y HA -0.207 4.343 4.550 -0.001 0.000 0.227 488 Y C 1.206 177.204 175.900 0.163 0.000 1.154 488 Y CA 1.314 59.489 58.100 0.126 0.000 1.887 488 Y CB -2.115 36.406 38.460 0.102 0.000 1.594 488 Y HN 0.516 nan 8.280 nan 0.000 0.668 489 G N -1.283 107.674 108.800 0.263 0.000 2.818 489 G HA2 0.679 4.638 3.960 -0.001 0.000 0.286 489 G HA3 0.679 4.638 3.960 -0.001 0.000 0.286 489 G C -0.711 174.357 174.900 0.279 0.000 1.364 489 G CA -0.523 44.726 45.100 0.248 0.000 0.938 489 G HN 0.387 nan 8.290 nan 0.000 0.490 490 W N -0.858 120.590 121.300 0.247 0.000 2.762 490 W HA 0.809 5.469 4.660 -0.001 0.000 0.355 490 W C -1.419 175.190 176.519 0.150 0.000 1.124 490 W CA -1.136 56.315 57.345 0.176 0.000 1.141 490 W CB 0.930 30.529 29.460 0.231 0.000 1.432 490 W HN 0.544 nan 8.180 nan 0.000 0.586 491 T N 1.277 115.970 114.554 0.233 0.000 2.993 491 T HA 0.578 4.927 4.350 -0.001 0.000 0.312 491 T C -1.010 173.713 174.700 0.038 0.000 1.115 491 T CA -0.372 61.693 62.100 -0.058 0.000 1.027 491 T CB 1.703 70.460 68.868 -0.186 0.000 1.116 491 T HN 0.648 nan 8.240 nan 0.000 0.464 492 A N 3.063 125.883 122.820 0.001 0.000 2.331 492 A HA 0.929 5.248 4.320 -0.001 0.000 0.320 492 A C -0.417 177.056 177.584 -0.184 0.000 1.138 492 A CA -0.795 51.182 52.037 -0.100 0.000 0.790 492 A CB 0.228 19.206 19.000 -0.035 0.000 1.206 492 A HN 0.918 nan 8.150 nan 0.000 0.470 493 I N -0.786 119.636 120.570 -0.247 0.000 2.892 493 I HA 0.897 5.066 4.170 -0.001 0.000 0.306 493 I C -0.453 175.592 176.117 -0.120 0.000 1.078 493 I CA -1.071 60.093 61.300 -0.226 0.000 1.032 493 I CB 2.166 39.787 38.000 -0.631 0.000 1.229 493 I HN 0.692 nan 8.210 nan 0.000 0.435 494 R N 3.051 123.604 120.500 0.088 0.000 2.604 494 R HA 0.726 5.065 4.340 -0.001 0.000 0.281 494 R C -1.966 174.581 176.300 0.412 0.000 1.020 494 R CA -0.475 55.700 56.100 0.124 0.000 0.899 494 R CB 1.864 32.218 30.300 0.090 0.000 1.205 494 R HN 0.802 nan 8.270 nan 0.000 0.450 495 F N 0.521 120.483 119.950 0.020 0.000 2.754 495 F HA 0.720 5.246 4.527 -0.001 0.000 0.320 495 F C -1.783 174.004 175.800 -0.023 0.000 1.156 495 F CA -1.187 56.832 58.000 0.031 0.000 0.950 495 F CB 0.894 39.795 39.000 -0.164 0.000 1.388 495 F HN 0.063 nan 8.300 nan 0.000 0.485 496 V N 1.422 121.360 119.914 0.040 0.000 2.495 496 V HA 0.681 4.800 4.120 -0.001 0.000 0.298 496 V C 0.157 176.244 176.094 -0.013 0.000 1.031 496 V CA -0.709 61.541 62.300 -0.083 0.000 0.871 496 V CB 1.251 33.122 31.823 0.081 0.000 0.988 496 V HN 1.113 nan 8.190 nan 0.000 0.432 497 A N 3.083 125.809 122.820 -0.156 0.000 3.026 497 A HA 0.288 4.608 4.320 -0.001 0.000 0.272 497 A C 0.751 178.445 177.584 0.183 0.000 1.782 497 A CA 0.004 52.081 52.037 0.066 0.000 1.451 497 A CB -0.659 18.320 19.000 -0.034 0.000 1.081 497 A HN 0.916 nan 8.150 nan 0.000 0.611 498 D N -0.496 120.045 120.400 0.236 0.000 2.431 498 D HA 0.034 4.674 4.640 -0.001 0.000 0.213 498 D C -0.189 176.207 176.300 0.160 0.000 1.130 498 D CA -0.181 53.917 54.000 0.164 0.000 0.834 498 D CB -0.010 40.857 40.800 0.112 0.000 0.985 498 D HN 0.241 nan 8.370 nan 0.000 0.504 499 N N 1.374 120.208 118.700 0.223 0.000 2.524 499 N HA 0.311 5.050 4.740 -0.001 0.000 0.261 499 N C -2.889 172.865 175.510 0.406 0.000 0.998 499 N CA -2.089 51.072 53.050 0.184 0.000 0.915 499 N CB 1.672 40.074 38.487 -0.141 0.000 1.187 499 N HN -0.220 nan 8.380 nan 0.000 0.507 500 P HA 0.170 nan 4.420 nan 0.000 0.258 500 P C -0.021 177.421 177.300 0.237 0.000 1.172 500 P CA 0.651 63.898 63.100 0.245 0.000 0.762 500 P CB 0.275 32.068 31.700 0.154 0.000 0.764 501 G N 1.137 109.987 108.800 0.084 0.000 2.356 501 G HA2 0.233 4.192 3.960 -0.001 0.000 0.300 501 G HA3 0.233 4.192 3.960 -0.001 0.000 0.300 501 G C -1.813 172.749 174.900 -0.564 0.000 1.331 501 G CA -0.743 44.130 45.100 -0.379 0.000 0.905 501 G HN 0.302 nan 8.290 nan 0.000 0.587 502 V N 0.157 119.582 119.914 -0.817 0.000 2.398 502 V HA 0.799 4.919 4.120 -0.001 0.000 0.286 502 V C -0.793 174.876 176.094 -0.708 0.000 1.026 502 V CA -0.169 61.813 62.300 -0.530 0.000 0.868 502 V CB 1.039 32.681 31.823 -0.301 0.000 0.982 502 V HN 0.686 nan 8.190 nan 0.000 0.443 503 W N 2.327 123.677 121.300 0.084 0.000 3.032 503 W HA 0.795 5.455 4.660 -0.001 0.000 0.335 503 W C -0.122 176.388 176.519 -0.016 0.000 1.154 503 W CA -0.643 56.743 57.345 0.069 0.000 1.204 503 W CB 2.017 31.610 29.460 0.221 0.000 1.416 503 W HN 0.657 nan 8.180 nan 0.000 0.521 504 A N 2.166 125.036 122.820 0.082 0.000 2.294 504 A HA 0.840 5.159 4.320 -0.001 0.000 0.330 504 A C -1.900 175.774 177.584 0.151 0.000 1.133 504 A CA -0.441 51.606 52.037 0.017 0.000 0.836 504 A CB 0.944 19.925 19.000 -0.033 0.000 1.190 504 A HN 0.592 nan 8.150 nan 0.000 0.492 505 F N 2.213 122.081 119.950 -0.136 0.000 2.659 505 F HA 0.558 5.084 4.527 -0.001 0.000 0.342 505 F C -0.540 175.316 175.800 0.094 0.000 1.168 505 F CA -0.893 57.045 58.000 -0.104 0.000 1.003 505 F CB 0.969 39.700 39.000 -0.450 0.000 1.267 505 F HN 0.864 nan 8.300 nan 0.000 0.463 506 H N 1.809 120.781 119.070 -0.163 0.000 2.977 506 H HA 0.506 5.062 4.556 -0.001 0.000 0.350 506 H C -1.140 173.576 175.328 -1.019 0.000 1.238 506 H CA -1.393 54.271 56.048 -0.640 0.000 1.124 506 H CB 0.988 30.591 29.762 -0.264 0.000 1.866 506 H HN 0.578 nan 8.280 nan 0.000 0.550 507 C N 2.346 120.904 119.300 -1.237 0.000 2.629 507 C HA 0.055 4.514 4.460 -0.001 0.000 0.410 507 C C 1.493 176.357 174.990 -0.211 0.000 1.339 507 C CA -0.082 58.373 59.018 -0.938 0.000 1.810 507 C CB -1.283 25.992 27.740 -0.774 0.000 2.549 507 C HN 1.025 nan 8.230 nan 0.000 0.589 508 H N 4.218 123.177 119.070 -0.186 0.000 2.553 508 H HA 0.205 4.760 4.556 -0.001 0.000 0.269 508 H C 0.456 175.743 175.328 -0.067 0.000 1.011 508 H CA 0.527 56.576 56.048 0.001 0.000 1.150 508 H CB 0.102 29.888 29.762 0.041 0.000 1.339 508 H HN 0.656 nan 8.280 nan 0.000 0.604 509 I N 1.788 122.288 120.570 -0.116 0.000 2.337 509 I HA -0.071 4.098 4.170 -0.001 0.000 0.291 509 I C 1.582 177.554 176.117 -0.243 0.000 1.046 509 I CA -0.140 61.025 61.300 -0.226 0.000 1.324 509 I CB 1.556 39.275 38.000 -0.469 0.000 1.409 509 I HN 0.086 nan 8.210 nan 0.000 0.494 510 E N 8.903 128.968 120.200 -0.225 0.000 2.058 510 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 510 E C -0.820 175.689 176.600 -0.151 0.000 0.997 510 E CA 2.010 58.275 56.400 -0.224 0.000 0.801 510 E CB -0.858 28.696 29.700 -0.243 0.000 0.746 510 E HN 0.464 nan 8.360 nan 0.000 0.450 511 P HA -0.177 nan 4.420 nan 0.000 0.215 511 P C 0.881 178.335 177.300 0.256 0.000 1.153 511 P CA 1.725 64.847 63.100 0.038 0.000 0.853 511 P CB -0.288 31.440 31.700 0.046 0.000 0.788 512 H N -1.108 117.960 119.070 -0.003 0.000 2.389 512 H HA -0.070 4.485 4.556 -0.001 0.000 0.299 512 H C 2.149 177.413 175.328 -0.105 0.000 1.081 512 H CA 0.316 56.266 56.048 -0.163 0.000 1.345 512 H CB -0.296 29.161 29.762 -0.508 0.000 1.393 512 H HN 0.015 nan 8.280 nan 0.000 0.520 513 L N 0.628 121.846 121.223 -0.009 0.000 2.017 513 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 513 L C 2.335 179.197 176.870 -0.014 0.000 1.073 513 L CA 1.905 56.696 54.840 -0.083 0.000 0.745 513 L CB -0.788 41.147 42.059 -0.207 0.000 0.894 513 L HN 0.230 nan 8.230 nan 0.000 0.432 514 H N -0.858 118.176 119.070 -0.061 0.000 2.426 514 H HA -0.154 4.401 4.556 -0.001 0.000 0.298 514 H C 1.715 177.063 175.328 0.032 0.000 1.107 514 H CA 2.199 58.227 56.048 -0.034 0.000 1.298 514 H CB -0.081 29.655 29.762 -0.043 0.000 1.377 514 H HN 0.389 nan 8.280 nan 0.000 0.519 515 M N -1.043 118.652 119.600 0.160 0.000 2.505 515 M HA 0.184 4.663 4.480 -0.001 0.000 0.230 515 M C 1.131 177.518 176.300 0.145 0.000 1.153 515 M CA 0.673 56.080 55.300 0.178 0.000 0.997 515 M CB 1.123 33.967 32.600 0.408 0.000 1.606 515 M HN 0.520 nan 8.290 nan 0.000 0.481 516 G N 0.913 109.759 108.800 0.076 0.000 2.163 516 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.213 516 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.213 516 G C 0.206 175.162 174.900 0.094 0.000 0.991 516 G CA -0.375 44.767 45.100 0.071 0.000 0.653 516 G HN 0.464 nan 8.290 nan 0.000 0.518 517 M N 1.494 121.136 119.600 0.070 0.000 3.237 517 M HA 0.499 4.978 4.480 -0.001 0.000 0.266 517 M C 0.608 176.825 176.300 -0.139 0.000 1.456 517 M CA 1.114 56.413 55.300 -0.001 0.000 1.593 517 M CB -0.624 31.882 32.600 -0.157 0.000 1.129 517 M HN 0.705 nan 8.290 nan 0.000 0.547 518 G N 1.613 110.423 108.800 0.017 0.000 2.466 518 G HA2 0.518 4.477 3.960 -0.001 0.000 0.291 518 G HA3 0.518 4.477 3.960 -0.001 0.000 0.291 518 G C -1.757 173.245 174.900 0.171 0.000 1.460 518 G CA -0.518 44.600 45.100 0.031 0.000 0.791 518 G HN 0.575 nan 8.290 nan 0.000 0.505 519 V N -2.652 117.373 119.914 0.185 0.000 3.141 519 V HA 0.936 5.056 4.120 -0.001 0.000 0.312 519 V C -0.608 175.519 176.094 0.053 0.000 1.157 519 V CA -1.194 61.225 62.300 0.198 0.000 1.041 519 V CB 1.668 33.685 31.823 0.323 0.000 1.071 519 V HN 0.959 nan 8.190 nan 0.000 0.441 520 V N 2.066 122.034 119.914 0.091 0.000 2.487 520 V HA 0.599 4.718 4.120 -0.001 0.000 0.298 520 V C -1.027 175.205 176.094 0.229 0.000 1.028 520 V CA -0.190 62.097 62.300 -0.022 0.000 0.860 520 V CB 1.305 32.949 31.823 -0.299 0.000 0.991 520 V HN 0.715 nan 8.190 nan 0.000 0.427 521 F N 2.711 122.751 119.950 0.151 0.000 2.443 521 F HA 0.871 5.397 4.527 -0.001 0.000 0.335 521 F C 0.457 176.316 175.800 0.098 0.000 1.104 521 F CA -1.481 56.630 58.000 0.186 0.000 1.013 521 F CB 1.856 41.128 39.000 0.453 0.000 1.136 521 F HN 0.578 nan 8.300 nan 0.000 0.470 522 A N 3.101 126.027 122.820 0.176 0.000 2.414 522 A HA 0.770 5.090 4.320 -0.001 0.000 0.306 522 A C -0.968 176.715 177.584 0.165 0.000 1.054 522 A CA -0.568 51.530 52.037 0.102 0.000 0.724 522 A CB 1.836 20.811 19.000 -0.041 0.000 1.267 522 A HN 0.769 nan 8.150 nan 0.000 0.418 523 E N 0.793 121.140 120.200 0.244 0.000 2.372 523 E HA 0.500 4.849 4.350 -0.001 0.000 0.279 523 E C 0.323 177.049 176.600 0.210 0.000 0.946 523 E CA -0.457 56.104 56.400 0.267 0.000 0.769 523 E CB 1.191 31.143 29.700 0.420 0.000 1.230 523 E HN 2.109 nan 8.360 nan 0.000 0.442 524 G N 1.754 110.650 108.800 0.159 0.000 2.321 524 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.287 524 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.287 524 G C 0.784 175.738 174.900 0.091 0.000 1.018 524 G CA 0.596 45.769 45.100 0.122 0.000 0.855 524 G HN 0.416 nan 8.290 nan 0.000 0.507 525 V N 0.955 120.910 119.914 0.067 0.000 2.469 525 V HA -0.202 3.917 4.120 -0.001 0.000 0.251 525 V C 2.722 178.827 176.094 0.018 0.000 1.064 525 V CA 2.517 64.836 62.300 0.032 0.000 1.066 525 V CB -0.147 31.687 31.823 0.019 0.000 0.667 525 V HN 0.830 nan 8.190 nan 0.000 0.461 526 E N 0.150 120.363 120.200 0.022 0.000 2.515 526 E HA -0.204 4.145 4.350 -0.001 0.000 0.201 526 E C 1.458 178.069 176.600 0.017 0.000 1.071 526 E CA 0.859 57.263 56.400 0.008 0.000 0.880 526 E CB -0.199 29.509 29.700 0.013 0.000 0.828 526 E HN 0.434 nan 8.360 nan 0.000 0.540 527 K N 0.821 121.243 120.400 0.037 0.000 2.358 527 K HA 0.200 4.519 4.320 -0.001 0.000 0.197 527 K C 0.209 176.843 176.600 0.057 0.000 1.025 527 K CA -0.137 56.179 56.287 0.048 0.000 1.104 527 K CB 0.923 33.461 32.500 0.064 0.000 0.855 527 K HN 0.005 nan 8.250 nan 0.000 0.531 528 V N 1.450 121.394 119.914 0.051 0.000 2.614 528 V HA 0.135 4.254 4.120 -0.001 0.000 0.291 528 V C 1.409 177.544 176.094 0.068 0.000 1.049 528 V CA -0.191 62.154 62.300 0.075 0.000 1.038 528 V CB 1.006 32.866 31.823 0.061 0.000 0.980 528 V HN 0.287 nan 8.190 nan 0.000 0.481 529 G N 4.135 113.003 108.800 0.114 0.000 2.514 529 G HA2 0.161 4.120 3.960 -0.001 0.000 0.245 529 G HA3 0.161 4.120 3.960 -0.001 0.000 0.245 529 G C 0.179 175.114 174.900 0.059 0.000 1.488 529 G CA -0.572 44.580 45.100 0.086 0.000 1.063 529 G HN 0.673 nan 8.290 nan 0.000 0.557 530 R N -0.246 120.267 120.500 0.022 0.000 2.316 530 R HA 0.225 4.564 4.340 -0.001 0.000 0.314 530 R C -0.149 176.054 176.300 -0.160 0.000 1.069 530 R CA -0.220 55.856 56.100 -0.040 0.000 0.959 530 R CB -0.106 30.156 30.300 -0.063 0.000 0.987 530 R HN 0.300 nan 8.270 nan 0.000 0.446 531 I N 7.429 127.930 120.570 -0.115 0.000 2.441 531 I HA 0.178 4.347 4.170 -0.001 0.000 0.287 531 I C -1.731 174.218 176.117 -0.279 0.000 1.049 531 I CA -2.262 58.912 61.300 -0.211 0.000 1.381 531 I CB 1.133 39.167 38.000 0.055 0.000 1.409 531 I HN 0.450 nan 8.210 nan 0.000 0.523 532 P HA -0.055 nan 4.420 nan 0.000 0.261 532 P C 0.699 177.935 177.300 -0.107 0.000 1.165 532 P CA 0.417 63.306 63.100 -0.351 0.000 0.759 532 P CB 0.380 31.775 31.700 -0.508 0.000 0.772 533 T N 2.626 117.125 114.554 -0.092 0.000 2.737 533 T HA -0.208 4.141 4.350 -0.001 0.000 0.269 533 T C 1.486 176.209 174.700 0.038 0.000 1.040 533 T CA 1.423 63.508 62.100 -0.025 0.000 1.142 533 T CB -0.256 68.587 68.868 -0.042 0.000 0.861 533 T HN 0.473 nan 8.240 nan 0.000 0.456 534 K N 0.855 121.310 120.400 0.090 0.000 2.147 534 K HA 0.087 4.406 4.320 -0.001 0.000 0.205 534 K C 2.525 179.255 176.600 0.216 0.000 1.049 534 K CA 0.991 57.388 56.287 0.184 0.000 0.936 534 K CB -0.197 32.502 32.500 0.332 0.000 0.722 534 K HN 0.307 nan 8.250 nan 0.000 0.446 535 A N 0.340 123.339 122.820 0.298 0.000 2.121 535 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 535 A C 1.708 179.370 177.584 0.129 0.000 1.154 535 A CA 1.083 53.261 52.037 0.234 0.000 0.679 535 A CB -0.046 19.162 19.000 0.346 0.000 0.795 535 A HN 0.097 nan 8.150 nan 0.000 0.458 536 L N -1.447 119.835 121.223 0.098 0.000 2.463 536 L HA 0.299 4.638 4.340 -0.001 0.000 0.219 536 L C 1.990 178.874 176.870 0.024 0.000 1.088 536 L CA 0.836 55.713 54.840 0.062 0.000 0.849 536 L CB -0.603 41.480 42.059 0.041 0.000 1.012 536 L HN 0.297 nan 8.230 nan 0.000 0.468 537 A N -0.194 122.643 122.820 0.028 0.000 2.863 537 A HA 0.315 4.635 4.320 -0.001 0.000 0.246 537 A C 0.451 178.041 177.584 0.009 0.000 1.772 537 A CA 0.332 52.377 52.037 0.013 0.000 1.456 537 A CB -1.710 17.305 19.000 0.026 0.000 0.930 537 A HN 0.510 nan 8.150 nan 0.000 0.630 538 c N -4.440 114.162 118.600 0.003 0.000 3.295 538 c HA 0.862 5.431 4.570 -0.001 0.000 0.341 538 c C 1.120 175.207 174.090 -0.004 0.000 1.418 538 c CA -0.227 56.102 56.329 -0.001 0.000 1.240 538 c CB 0.774 43.284 42.510 -0.001 0.000 1.562 538 c HN 2.183 nan 8.230 nan 0.000 0.457 539 G N 1.030 109.827 108.800 -0.006 0.000 2.594 539 G HA2 0.132 4.091 3.960 -0.001 0.000 0.297 539 G HA3 0.132 4.091 3.960 -0.001 0.000 0.297 539 G C 1.081 175.983 174.900 0.003 0.000 1.273 539 G CA 1.315 46.413 45.100 -0.003 0.000 0.974 539 G HN 2.482 nan 8.290 nan 0.000 0.552 540 G N -1.057 107.751 108.800 0.014 0.000 2.422 540 G HA2 0.028 3.987 3.960 -0.001 0.000 0.218 540 G HA3 0.028 3.987 3.960 -0.001 0.000 0.218 540 G C 2.033 176.937 174.900 0.006 0.000 1.146 540 G CA 2.741 47.855 45.100 0.024 0.000 0.769 540 G HN 1.760 nan 8.290 nan 0.000 0.547 541 T N 0.212 114.768 114.554 0.004 0.000 2.788 541 T HA 0.139 4.488 4.350 -0.001 0.000 0.268 541 T C 2.588 177.241 174.700 -0.079 0.000 1.044 541 T CA 1.558 63.633 62.100 -0.042 0.000 1.139 541 T CB -0.314 68.553 68.868 -0.000 0.000 0.867 541 T HN 0.330 nan 8.240 nan 0.000 0.454 542 A N 2.289 125.082 122.820 -0.044 0.000 1.872 542 A HA 0.020 4.339 4.320 -0.001 0.000 0.214 542 A C 2.305 179.863 177.584 -0.044 0.000 1.187 542 A CA 1.899 53.909 52.037 -0.044 0.000 0.614 542 A CB -0.670 18.317 19.000 -0.022 0.000 0.826 542 A HN 0.459 nan 8.150 nan 0.000 0.442 543 K N 0.578 120.962 120.400 -0.028 0.000 2.113 543 K HA -0.080 4.239 4.320 -0.001 0.000 0.208 543 K C 1.633 178.216 176.600 -0.028 0.000 1.047 543 K CA 2.305 58.580 56.287 -0.019 0.000 0.928 543 K CB -0.390 32.108 32.500 -0.003 0.000 0.716 543 K HN 0.364 nan 8.250 nan 0.000 0.446 544 S N -0.652 115.021 115.700 -0.046 0.000 2.517 544 S HA 0.168 4.637 4.470 -0.001 0.000 0.214 544 S C 1.074 175.615 174.600 -0.099 0.000 0.991 544 S CA -0.006 58.161 58.200 -0.055 0.000 0.906 544 S CB 0.173 63.347 63.200 -0.042 0.000 0.789 544 S HN 0.113 nan 8.310 nan 0.000 0.513 545 L N 0.807 121.951 121.223 -0.131 0.000 2.470 545 L HA 0.423 4.762 4.340 -0.001 0.000 0.219 545 L C 0.283 177.097 176.870 -0.094 0.000 1.071 545 L CA 0.577 55.322 54.840 -0.159 0.000 0.850 545 L CB -0.073 41.840 42.059 -0.243 0.000 1.040 545 L HN 0.216 nan 8.230 nan 0.000 0.475 546 I N 1.272 121.801 120.570 -0.068 0.000 2.436 546 I HA -0.040 4.129 4.170 -0.001 0.000 0.289 546 I C 0.572 176.668 176.117 -0.036 0.000 1.083 546 I CA 0.210 61.483 61.300 -0.045 0.000 1.372 546 I CB 0.090 38.071 38.000 -0.033 0.000 1.408 546 I HN 0.223 nan 8.210 nan 0.000 0.516 547 N N 6.572 125.253 118.700 -0.031 0.000 2.399 547 N HA 0.020 4.759 4.740 -0.001 0.000 0.259 547 N C -0.645 174.855 175.510 -0.016 0.000 1.160 547 N CA 0.030 53.067 53.050 -0.022 0.000 0.946 547 N CB 0.340 38.815 38.487 -0.020 0.000 1.156 547 N HN 0.534 nan 8.380 nan 0.000 0.489 548 N N 4.941 123.633 118.700 -0.013 0.000 2.722 548 N HA 0.307 5.046 4.740 -0.001 0.000 0.242 548 N C -2.646 172.860 175.510 -0.007 0.000 1.398 548 N CA -1.146 51.898 53.050 -0.010 0.000 0.755 548 N CB 0.894 39.375 38.487 -0.010 0.000 1.268 548 N HN 0.429 nan 8.380 nan 0.000 0.522 549 P HA 0.419 nan 4.420 nan 0.000 0.277 549 P C -1.046 176.252 177.300 -0.003 0.000 1.271 549 P CA -0.285 62.812 63.100 -0.004 0.000 0.795 549 P CB 1.023 32.721 31.700 -0.003 0.000 1.101 550 K N 0.582 120.981 120.400 -0.002 0.000 2.316 550 K HA 0.246 4.565 4.320 -0.001 0.000 0.251 550 K C 0.153 176.752 176.600 -0.001 0.000 0.934 550 K CA -0.604 55.682 56.287 -0.002 0.000 0.802 550 K CB 1.196 33.695 32.500 -0.001 0.000 1.171 550 K HN 0.759 nan 8.250 nan 0.000 0.426 551 N N -1.011 117.688 118.700 -0.001 0.000 2.828 551 N HA -0.171 4.569 4.740 -0.001 0.000 0.248 551 N C -2.023 173.486 175.510 -0.001 0.000 1.044 551 N CA 0.952 54.002 53.050 -0.001 0.000 0.851 551 N CB -2.283 36.204 38.487 -0.001 0.000 1.136 551 N HN 0.757 nan 8.380 nan 0.000 0.572 552 P HA 0.000 nan 4.420 nan 0.000 0.216 552 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 552 P CB 0.000 31.699 31.700 -0.002 0.000 0.726