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 1au3_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.036 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 P HA 0.637 nan 4.420 nan 0.000 0.296 2 P C -0.415 176.988 177.300 0.170 0.000 1.310 2 P CA -0.471 62.693 63.100 0.108 0.000 0.900 2 P CB 1.283 33.052 31.700 0.114 0.000 1.111 3 D N -0.263 120.201 120.400 0.107 0.000 2.146 3 D HA 0.002 4.642 4.640 0.000 0.000 0.209 3 D C 0.083 176.510 176.300 0.212 0.000 0.973 3 D CA 1.192 55.247 54.000 0.092 0.000 0.860 3 D CB 0.198 41.005 40.800 0.011 0.000 1.015 3 D HN 0.318 nan 8.370 nan 0.000 0.465 4 S N -0.163 115.580 115.700 0.072 0.000 2.593 4 S HA 0.603 5.073 4.470 0.000 0.000 0.297 4 S C -0.215 174.219 174.600 -0.277 0.000 1.112 4 S CA -0.697 57.464 58.200 -0.066 0.000 1.043 4 S CB 2.936 66.088 63.200 -0.080 0.000 1.054 4 S HN -0.085 nan 8.310 nan 0.000 0.516 5 V N 1.756 121.340 119.914 -0.549 0.000 2.924 5 V HA 0.492 4.612 4.120 0.000 0.000 0.300 5 V C -1.759 174.081 176.094 -0.423 0.000 1.227 5 V CA -0.675 61.257 62.300 -0.614 0.000 0.954 5 V CB 2.394 33.620 31.823 -0.994 0.000 1.055 5 V HN 0.919 nan 8.190 nan 0.000 0.429 6 D N 2.152 122.356 120.400 -0.326 0.000 2.365 6 D HA 0.323 4.964 4.640 0.000 0.000 0.235 6 D C -0.350 175.853 176.300 -0.161 0.000 1.368 6 D CA -0.324 53.583 54.000 -0.154 0.000 1.001 6 D CB 1.075 41.817 40.800 -0.098 0.000 1.364 6 D HN 0.450 nan 8.370 nan 0.000 0.577 7 Y N 1.825 122.089 120.300 -0.060 0.000 2.619 7 Y HA 0.104 4.654 4.550 0.000 0.000 0.308 7 Y C 2.173 178.138 175.900 0.108 0.000 1.192 7 Y CA 0.495 58.592 58.100 -0.005 0.000 1.319 7 Y CB 0.215 38.622 38.460 -0.088 0.000 1.030 7 Y HN 0.232 nan 8.280 nan 0.000 0.517 8 R N 0.113 120.694 120.500 0.135 0.000 2.075 8 R HA 0.002 4.342 4.340 0.000 0.000 0.220 8 R C 1.178 177.516 176.300 0.064 0.000 1.118 8 R CA 0.765 56.919 56.100 0.090 0.000 0.986 8 R CB -0.057 30.225 30.300 -0.029 0.000 0.884 8 R HN 0.158 nan 8.270 nan 0.000 0.439 9 K N 0.907 121.317 120.400 0.016 0.000 2.665 9 K HA 0.043 4.364 4.320 0.000 0.000 0.214 9 K C 0.568 177.180 176.600 0.020 0.000 1.032 9 K CA 0.457 56.745 56.287 0.002 0.000 1.198 9 K CB 0.324 32.806 32.500 -0.030 0.000 0.941 9 K HN 0.054 nan 8.250 nan 0.000 0.491 10 K N -0.965 119.491 120.400 0.093 0.000 2.554 10 K HA 0.083 4.403 4.320 0.000 0.000 0.211 10 K C 0.514 177.201 176.600 0.145 0.000 1.226 10 K CA 0.253 56.643 56.287 0.172 0.000 1.025 10 K CB 1.588 34.279 32.500 0.319 0.000 1.021 10 K HN 0.267 nan 8.250 nan 0.000 0.600 11 G N 1.421 110.288 108.800 0.112 0.000 2.179 11 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 11 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 11 G C 0.267 175.181 174.900 0.023 0.000 1.010 11 G CA 0.510 45.629 45.100 0.031 0.000 0.736 11 G HN 0.362 nan 8.290 nan 0.000 0.513 12 Y N -0.755 119.621 120.300 0.127 0.000 2.482 12 Y HA 0.375 4.925 4.550 0.000 0.000 0.270 12 Y C 1.455 177.428 175.900 0.121 0.000 1.152 12 Y CA 0.429 58.618 58.100 0.148 0.000 1.292 12 Y CB 0.742 39.361 38.460 0.265 0.000 1.070 12 Y HN 0.217 nan 8.280 nan 0.000 0.528 13 V N 1.242 121.314 119.914 0.264 0.000 2.370 13 V HA 0.265 4.385 4.120 0.000 0.000 0.283 13 V C 0.403 176.595 176.094 0.162 0.000 1.023 13 V CA -1.103 61.326 62.300 0.214 0.000 0.857 13 V CB 0.993 32.969 31.823 0.254 0.000 0.985 13 V HN 0.235 nan 8.190 nan 0.000 0.443 14 T N 3.645 118.281 114.554 0.137 0.000 2.754 14 T HA 0.433 4.783 4.350 0.000 0.000 0.286 14 T C -2.205 172.568 174.700 0.121 0.000 0.997 14 T CA -1.447 60.718 62.100 0.107 0.000 0.982 14 T CB 0.899 69.817 68.868 0.083 0.000 1.027 14 T HN 0.563 nan 8.240 nan 0.000 0.529 15 P HA 0.149 nan 4.420 nan 0.000 0.269 15 P C -0.369 176.982 177.300 0.086 0.000 1.209 15 P CA -0.409 62.753 63.100 0.103 0.000 0.776 15 P CB 0.323 32.073 31.700 0.082 0.000 0.876 16 V N 3.573 123.536 119.914 0.082 0.000 2.425 16 V HA -0.003 4.118 4.120 0.000 0.000 0.276 16 V C 1.189 177.283 176.094 0.000 0.000 1.017 16 V CA 0.453 62.759 62.300 0.010 0.000 1.062 16 V CB -0.626 31.194 31.823 -0.004 0.000 0.997 16 V HN 0.533 nan 8.190 nan 0.000 0.476 17 K N 3.524 123.903 120.400 -0.034 0.000 2.386 17 K HA 0.371 4.691 4.320 0.000 0.000 0.249 17 K C 0.427 176.921 176.600 -0.177 0.000 1.055 17 K CA -0.352 55.905 56.287 -0.051 0.000 0.930 17 K CB 0.213 32.756 32.500 0.071 0.000 1.230 17 K HN 0.663 nan 8.250 nan 0.000 0.507 18 N N 0.692 119.242 118.700 -0.250 0.000 2.701 18 N HA -0.005 4.735 4.740 0.000 0.000 0.258 18 N C -0.028 175.318 175.510 -0.273 0.000 1.262 18 N CA -0.039 52.882 53.050 -0.216 0.000 0.780 18 N CB 0.668 39.135 38.487 -0.034 0.000 1.380 18 N HN 0.637 nan 8.380 nan 0.000 0.548 19 Q N 1.605 121.062 119.800 -0.572 0.000 2.268 19 Q HA -0.012 4.328 4.340 0.000 0.000 0.210 19 Q C 0.997 177.086 176.000 0.147 0.000 0.988 19 Q CA 1.442 57.032 55.803 -0.355 0.000 0.883 19 Q CB -0.226 28.267 28.738 -0.409 0.000 0.911 19 Q HN 0.644 nan 8.270 nan 0.000 0.430 20 G N 0.878 109.717 108.800 0.064 0.000 2.645 20 G HA2 -0.293 3.667 3.960 0.000 0.000 0.246 20 G HA3 -0.293 3.667 3.960 0.000 0.000 0.246 20 G C -0.519 174.410 174.900 0.047 0.000 1.322 20 G CA 0.025 45.170 45.100 0.075 0.000 0.898 20 G HN 0.336 nan 8.290 nan 0.000 0.573 21 Q N -0.120 119.698 119.800 0.031 0.000 2.945 21 Q HA 0.356 4.696 4.340 0.000 0.000 0.323 21 Q C 0.185 176.211 176.000 0.042 0.000 1.188 21 Q CA 0.558 56.369 55.803 0.012 0.000 0.929 21 Q CB -0.382 28.350 28.738 -0.009 0.000 1.531 21 Q HN 0.849 nan 8.270 nan 0.000 0.444 22 c N -1.092 117.564 118.600 0.093 0.000 2.551 22 c HA 0.672 5.242 4.570 0.000 0.000 0.332 22 c C 0.823 175.008 174.090 0.158 0.000 1.139 22 c CA -0.632 55.775 56.329 0.130 0.000 1.328 22 c CB 1.158 43.775 42.510 0.178 0.000 1.903 22 c HN 0.653 nan 8.230 nan 0.000 0.459 23 G N 4.053 112.943 108.800 0.150 0.000 3.101 23 G HA2 0.357 4.317 3.960 0.000 0.000 0.272 23 G HA3 0.357 4.317 3.960 0.000 0.000 0.272 23 G C 0.712 175.770 174.900 0.264 0.000 0.801 23 G CA 0.378 45.585 45.100 0.178 0.000 1.978 23 G HN 1.278 nan 8.290 nan 0.000 0.591 24 S N -0.824 114.978 115.700 0.169 0.000 2.663 24 S HA -0.038 4.432 4.470 0.000 0.000 0.243 24 S C 2.092 176.535 174.600 -0.262 0.000 1.009 24 S CA 0.217 58.338 58.200 -0.131 0.000 0.988 24 S CB -0.813 62.357 63.200 -0.049 0.000 0.896 24 S HN 0.795 nan 8.310 nan 0.000 0.502 25 C N 1.207 120.492 119.300 -0.025 0.000 2.398 25 C HA -0.105 4.355 4.460 0.000 0.000 0.279 25 C C 2.659 177.556 174.990 -0.157 0.000 1.250 25 C CA 0.619 59.560 59.018 -0.128 0.000 1.786 25 C CB -2.092 25.458 27.740 -0.316 0.000 2.018 25 C HN 0.877 nan 8.230 nan 0.000 0.494 26 W N 2.592 123.803 121.300 -0.148 0.000 2.354 26 W HA 0.004 4.664 4.660 0.000 0.000 0.315 26 W C 2.369 178.768 176.519 -0.199 0.000 1.206 26 W CA 1.359 58.581 57.345 -0.205 0.000 1.290 26 W CB -1.768 27.553 29.460 -0.233 0.000 1.152 26 W HN 0.448 nan 8.180 nan 0.000 0.489 27 A N 1.278 123.381 122.820 -1.194 0.000 1.892 27 A HA -0.189 4.131 4.320 0.000 0.000 0.218 27 A C 1.942 179.120 177.584 -0.677 0.000 1.188 27 A CA 2.129 53.469 52.037 -1.161 0.000 0.631 27 A CB -1.540 16.512 19.000 -1.579 0.000 0.822 27 A HN 0.272 nan 8.150 nan 0.000 0.447 28 F N -0.278 119.356 119.950 -0.526 0.000 2.293 28 F HA -0.083 4.444 4.527 0.000 0.000 0.300 28 F C 2.901 178.546 175.800 -0.258 0.000 1.086 28 F CA 1.332 59.111 58.000 -0.367 0.000 1.375 28 F CB -0.269 38.505 39.000 -0.377 0.000 1.045 28 F HN 0.259 nan 8.300 nan 0.000 0.516 29 S N -0.621 115.025 115.700 -0.091 0.000 2.357 29 S HA -0.144 4.326 4.470 0.000 0.000 0.221 29 S C 2.350 176.934 174.600 -0.026 0.000 1.031 29 S CA 1.587 59.741 58.200 -0.078 0.000 0.982 29 S CB -0.435 62.698 63.200 -0.111 0.000 0.853 29 S HN 0.287 nan 8.310 nan 0.000 0.458 30 S N 1.081 116.721 115.700 -0.100 0.000 2.353 30 S HA -0.099 4.372 4.470 0.000 0.000 0.222 30 S C 1.947 176.645 174.600 0.163 0.000 1.035 30 S CA 1.482 59.663 58.200 -0.032 0.000 1.025 30 S CB -0.848 62.179 63.200 -0.289 0.000 0.902 30 S HN 0.386 nan 8.310 nan 0.000 0.440 31 V N 1.926 121.837 119.914 -0.005 0.000 2.252 31 V HA -0.236 3.884 4.120 0.000 0.000 0.249 31 V C 2.645 178.768 176.094 0.049 0.000 1.056 31 V CA 2.140 64.438 62.300 -0.004 0.000 1.022 31 V CB -1.543 30.191 31.823 -0.149 0.000 0.641 31 V HN 0.635 nan 8.190 nan 0.000 0.445 32 G N -1.131 107.693 108.800 0.041 0.000 2.462 32 G HA2 -0.175 3.786 3.960 0.000 0.000 0.220 32 G HA3 -0.175 3.786 3.960 0.000 0.000 0.220 32 G C 1.688 176.638 174.900 0.083 0.000 1.121 32 G CA 1.088 46.225 45.100 0.062 0.000 0.758 32 G HN 0.646 nan 8.290 nan 0.000 0.559 33 A N 0.737 123.634 122.820 0.128 0.000 1.854 33 A HA 0.156 4.476 4.320 0.000 0.000 0.214 33 A C 2.409 180.043 177.584 0.084 0.000 1.192 33 A CA 1.141 53.255 52.037 0.128 0.000 0.611 33 A CB -0.437 18.723 19.000 0.267 0.000 0.832 33 A HN 0.320 nan 8.150 nan 0.000 0.442 34 L N -0.382 120.912 121.223 0.118 0.000 2.042 34 L HA -0.250 4.090 4.340 0.000 0.000 0.210 34 L C 2.574 179.487 176.870 0.072 0.000 1.076 34 L CA 1.822 56.709 54.840 0.079 0.000 0.749 34 L CB -0.821 41.306 42.059 0.113 0.000 0.893 34 L HN 0.476 nan 8.230 nan 0.000 0.432 35 E N 0.194 120.441 120.200 0.078 0.000 2.085 35 E HA -0.205 4.145 4.350 0.000 0.000 0.194 35 E C 2.250 178.911 176.600 0.102 0.000 0.994 35 E CA 1.206 57.652 56.400 0.078 0.000 0.801 35 E CB -0.376 29.369 29.700 0.075 0.000 0.743 35 E HN 0.604 nan 8.360 nan 0.000 0.453 36 G N 0.754 109.620 108.800 0.110 0.000 2.422 36 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 36 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 36 G C 1.501 176.517 174.900 0.194 0.000 1.140 36 G CA 0.343 45.550 45.100 0.178 0.000 0.775 36 G HN 0.058 nan 8.290 nan 0.000 0.545 37 Q N -0.014 119.838 119.800 0.087 0.000 2.016 37 Q HA -0.003 4.337 4.340 0.000 0.000 0.200 37 Q C 2.544 178.598 176.000 0.090 0.000 0.978 37 Q CA 0.618 56.465 55.803 0.072 0.000 0.833 37 Q CB -1.141 27.612 28.738 0.025 0.000 0.895 37 Q HN 0.425 nan 8.270 nan 0.000 0.427 38 L N 1.561 122.827 121.223 0.072 0.000 1.990 38 L HA -0.193 4.147 4.340 0.000 0.000 0.213 38 L C 2.114 179.011 176.870 0.046 0.000 1.072 38 L CA 1.979 56.851 54.840 0.054 0.000 0.755 38 L CB -0.677 41.410 42.059 0.047 0.000 0.889 38 L HN 0.090 nan 8.230 nan 0.000 0.432 39 K N 0.000 120.428 120.400 0.045 0.000 2.160 39 K HA -0.258 4.062 4.320 0.000 0.000 0.206 39 K C 2.252 178.821 176.600 -0.052 0.000 1.047 39 K CA 1.836 58.095 56.287 -0.046 0.000 0.930 39 K CB -0.144 32.276 32.500 -0.135 0.000 0.720 39 K HN 0.463 nan 8.250 nan 0.000 0.450 40 K N 0.155 120.629 120.400 0.122 0.000 2.137 40 K HA -0.101 4.219 4.320 0.000 0.000 0.202 40 K C 2.000 178.659 176.600 0.098 0.000 1.052 40 K CA 0.817 57.223 56.287 0.199 0.000 0.961 40 K CB 0.064 32.788 32.500 0.373 0.000 0.741 40 K HN -0.155 nan 8.250 nan 0.000 0.452 41 K N 0.308 120.752 120.400 0.073 0.000 2.001 41 K HA -0.095 4.225 4.320 0.000 0.000 0.208 41 K C 1.840 178.458 176.600 0.031 0.000 1.048 41 K CA 2.363 58.678 56.287 0.047 0.000 0.932 41 K CB -0.348 32.176 32.500 0.040 0.000 0.715 41 K HN 0.294 nan 8.250 nan 0.000 0.437 42 T N -5.203 109.364 114.554 0.021 0.000 2.969 42 T HA 0.286 4.637 4.350 0.000 0.000 0.250 42 T C 1.272 175.968 174.700 -0.006 0.000 1.021 42 T CA 0.529 62.634 62.100 0.009 0.000 1.003 42 T CB 0.583 69.457 68.868 0.011 0.000 1.040 42 T HN 0.358 nan 8.240 nan 0.000 0.492 43 G N 1.374 110.160 108.800 -0.023 0.000 2.176 43 G HA2 -0.187 3.773 3.960 0.000 0.000 0.232 43 G HA3 -0.187 3.773 3.960 0.000 0.000 0.232 43 G C -0.151 174.716 174.900 -0.054 0.000 0.986 43 G CA -0.050 45.017 45.100 -0.056 0.000 0.643 43 G HN 0.668 nan 8.290 nan 0.000 0.522 44 K N -0.083 120.299 120.400 -0.030 0.000 2.213 44 K HA 0.623 4.943 4.320 0.000 0.000 0.270 44 K C -0.667 175.926 176.600 -0.012 0.000 1.002 44 K CA -0.853 55.424 56.287 -0.017 0.000 0.868 44 K CB 1.819 34.318 32.500 -0.001 0.000 1.093 44 K HN 0.071 nan 8.250 nan 0.000 0.454 45 L N 5.979 127.195 121.223 -0.012 0.000 2.321 45 L HA 0.303 4.644 4.340 0.000 0.000 0.272 45 L C -1.504 175.379 176.870 0.021 0.000 1.050 45 L CA -0.397 54.446 54.840 0.004 0.000 0.893 45 L CB 0.291 42.347 42.059 -0.005 0.000 1.272 45 L HN 0.414 nan 8.230 nan 0.000 0.435 46 L N 2.712 123.952 121.223 0.028 0.000 2.333 46 L HA 0.494 4.834 4.340 0.000 0.000 0.269 46 L C -0.033 176.860 176.870 0.038 0.000 1.010 46 L CA -0.776 54.083 54.840 0.033 0.000 0.818 46 L CB 1.544 43.622 42.059 0.031 0.000 1.306 46 L HN 0.407 nan 8.230 nan 0.000 0.430 47 N N 1.671 120.394 118.700 0.038 0.000 2.405 47 N HA 0.298 5.038 4.740 0.000 0.000 0.260 47 N C -0.194 175.331 175.510 0.026 0.000 1.152 47 N CA -0.285 52.786 53.050 0.034 0.000 0.948 47 N CB 0.496 39.006 38.487 0.038 0.000 1.111 47 N HN 0.292 nan 8.380 nan 0.000 0.485 48 L N 0.530 121.760 121.223 0.013 0.000 2.475 48 L HA 0.287 4.627 4.340 0.000 0.000 0.253 48 L C 0.922 177.764 176.870 -0.047 0.000 1.198 48 L CA -0.012 54.832 54.840 0.007 0.000 0.814 48 L CB 0.851 42.920 42.059 0.018 0.000 1.134 48 L HN 0.431 nan 8.230 nan 0.000 0.478 49 S N 1.362 117.031 115.700 -0.051 0.000 2.404 49 S HA 0.326 4.797 4.470 0.000 0.000 0.309 49 S C -1.686 172.734 174.600 -0.299 0.000 1.076 49 S CA -1.368 56.752 58.200 -0.134 0.000 1.095 49 S CB 0.942 64.111 63.200 -0.050 0.000 0.972 49 S HN 0.317 nan 8.310 nan 0.000 0.484 50 P HA -0.077 nan 4.420 nan 0.000 0.218 50 P C 1.393 178.363 177.300 -0.550 0.000 1.149 50 P CA 0.644 63.284 63.100 -0.766 0.000 0.817 50 P CB 0.220 31.001 31.700 -1.532 0.000 0.785 51 Q N -0.161 119.432 119.800 -0.346 0.000 2.124 51 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 51 Q C 2.050 177.646 176.000 -0.672 0.000 0.977 51 Q CA 1.578 57.190 55.803 -0.318 0.000 0.850 51 Q CB -1.112 27.551 28.738 -0.126 0.000 0.901 51 Q HN 0.263 nan 8.270 nan 0.000 0.429 52 N N -0.992 117.186 118.700 -0.871 0.000 2.166 52 N HA -0.173 4.567 4.740 0.000 0.000 0.186 52 N C 1.217 176.484 175.510 -0.405 0.000 1.019 52 N CA 0.954 53.541 53.050 -0.772 0.000 0.856 52 N CB 0.062 38.369 38.487 -0.299 0.000 0.993 52 N HN 0.199 nan 8.380 nan 0.000 0.426 53 L N 0.941 121.940 121.223 -0.373 0.000 2.027 53 L HA -0.061 4.279 4.340 0.000 0.000 0.206 53 L C 2.475 179.230 176.870 -0.191 0.000 1.074 53 L CA 0.835 55.470 54.840 -0.342 0.000 0.745 53 L CB -0.996 40.862 42.059 -0.334 0.000 0.898 53 L HN 0.014 nan 8.230 nan 0.000 0.433 54 V N -0.047 119.704 119.914 -0.271 0.000 2.255 54 V HA -0.316 3.804 4.120 0.000 0.000 0.247 54 V C 2.205 178.324 176.094 0.041 0.000 1.051 54 V CA 2.045 64.331 62.300 -0.023 0.000 1.018 54 V CB -0.568 31.206 31.823 -0.083 0.000 0.641 54 V HN 0.400 nan 8.190 nan 0.000 0.445 55 D N -0.634 119.725 120.400 -0.068 0.000 2.123 55 D HA -0.105 4.535 4.640 0.000 0.000 0.200 55 D C 2.020 178.293 176.300 -0.045 0.000 0.976 55 D CA 1.666 55.654 54.000 -0.020 0.000 0.831 55 D CB -0.441 40.382 40.800 0.038 0.000 0.974 55 D HN 0.485 nan 8.370 nan 0.000 0.469 56 c N 0.500 119.009 118.600 -0.152 0.000 2.514 56 c HA 0.133 4.704 4.570 0.000 0.000 0.271 56 c C 1.054 174.912 174.090 -0.387 0.000 1.399 56 c CA -0.453 55.738 56.329 -0.229 0.000 1.765 56 c CB -0.303 42.077 42.510 -0.217 0.000 1.893 56 c HN -0.014 nan 8.230 nan 0.000 0.531 57 V N 3.010 122.684 119.914 -0.400 0.000 2.338 57 V HA 0.105 4.225 4.120 0.000 0.000 0.255 57 V C 1.418 177.430 176.094 -0.137 0.000 1.082 57 V CA 0.668 62.795 62.300 -0.290 0.000 0.951 57 V CB 0.303 31.997 31.823 -0.216 0.000 1.102 57 V HN 0.650 nan 8.190 nan 0.000 0.489 58 S N 2.958 118.615 115.700 -0.071 0.000 2.447 58 S HA -0.162 4.308 4.470 0.000 0.000 0.233 58 S C 1.375 175.934 174.600 -0.068 0.000 1.006 58 S CA 0.941 59.112 58.200 -0.048 0.000 0.957 58 S CB -0.126 63.068 63.200 -0.009 0.000 0.773 58 S HN 0.758 nan 8.310 nan 0.000 0.507 59 E N 1.764 121.916 120.200 -0.079 0.000 2.216 59 E HA 0.154 4.504 4.350 0.000 0.000 0.192 59 E C 0.492 176.992 176.600 -0.166 0.000 0.988 59 E CA 0.355 56.703 56.400 -0.088 0.000 0.834 59 E CB -0.216 29.452 29.700 -0.054 0.000 0.772 59 E HN 0.704 nan 8.360 nan 0.000 0.479 60 N N 0.050 118.581 118.700 -0.281 0.000 2.458 60 N HA 0.142 4.882 4.740 0.000 0.000 0.271 60 N C -0.428 174.869 175.510 -0.355 0.000 1.210 60 N CA -0.363 52.388 53.050 -0.498 0.000 0.978 60 N CB 0.785 38.654 38.487 -1.030 0.000 1.206 60 N HN -0.138 nan 8.380 nan 0.000 0.536 61 D N -0.637 119.530 120.400 -0.388 0.000 2.342 61 D HA 0.216 4.856 4.640 0.000 0.000 0.221 61 D C 1.011 177.280 176.300 -0.053 0.000 1.101 61 D CA 0.333 54.221 54.000 -0.187 0.000 0.837 61 D CB 0.147 40.845 40.800 -0.170 0.000 0.938 61 D HN 0.728 nan 8.370 nan 0.000 0.508 62 G N 0.149 108.977 108.800 0.046 0.000 2.557 62 G HA2 -0.417 3.543 3.960 0.000 0.000 0.292 62 G HA3 -0.417 3.543 3.960 0.000 0.000 0.292 62 G C 1.421 176.550 174.900 0.382 0.000 1.162 62 G CA 0.171 45.446 45.100 0.293 0.000 0.964 62 G HN 0.361 nan 8.290 nan 0.000 0.541 63 c N 2.325 121.050 118.600 0.208 0.000 2.500 63 c HA 0.402 4.973 4.570 0.000 0.000 0.273 63 c C 2.758 176.938 174.090 0.151 0.000 1.428 63 c CA 1.192 57.635 56.329 0.191 0.000 1.766 63 c CB -1.150 41.426 42.510 0.111 0.000 1.817 63 c HN 1.136 nan 8.230 nan 0.000 0.543 64 G N -0.194 108.660 108.800 0.089 0.000 3.026 64 G HA2 0.454 4.414 3.960 0.000 0.000 0.208 64 G HA3 0.454 4.414 3.960 0.000 0.000 0.208 64 G C 0.713 175.592 174.900 -0.035 0.000 1.169 64 G CA 0.865 45.975 45.100 0.016 0.000 0.788 64 G HN 0.886 nan 8.290 nan 0.000 0.533 65 G N -2.177 106.639 108.800 0.027 0.000 2.612 65 G HA2 0.495 4.456 3.960 0.000 0.000 0.686 65 G HA3 0.495 4.456 3.960 0.000 0.000 0.686 65 G C -0.082 174.361 174.900 -0.761 0.000 1.274 65 G CA -0.452 44.549 45.100 -0.164 0.000 0.849 65 G HN 1.546 nan 8.290 nan 0.000 0.595 66 G N -1.341 106.714 108.800 -1.242 0.000 2.495 66 G HA2 0.711 4.671 3.960 0.000 0.000 0.294 66 G HA3 0.711 4.671 3.960 0.000 0.000 0.294 66 G C -1.692 172.560 174.900 -1.078 0.000 1.397 66 G CA -0.581 43.610 45.100 -1.515 0.000 0.790 66 G HN 1.108 nan 8.290 nan 0.000 0.486 67 Y N -0.052 119.907 120.300 -0.568 0.000 2.387 67 Y HA 0.485 5.036 4.550 0.000 0.000 0.336 67 Y C 1.734 177.440 175.900 -0.323 0.000 1.067 67 Y CA -0.777 57.118 58.100 -0.341 0.000 1.114 67 Y CB 2.099 40.389 38.460 -0.285 0.000 1.208 67 Y HN 0.428 nan 8.280 nan 0.000 0.458 68 M N 0.305 119.811 119.600 -0.157 0.000 2.159 68 M HA -0.163 4.317 4.480 0.000 0.000 0.263 68 M C 2.115 177.994 176.300 -0.701 0.000 1.063 68 M CA 2.091 57.114 55.300 -0.462 0.000 1.110 68 M CB -0.641 31.654 32.600 -0.508 0.000 1.374 68 M HN 0.889 nan 8.290 nan 0.000 0.411 69 T N -1.459 112.806 114.554 -0.483 0.000 2.684 69 T HA -0.167 4.183 4.350 0.000 0.000 0.267 69 T C 1.547 176.073 174.700 -0.291 0.000 1.036 69 T CA 2.032 63.749 62.100 -0.638 0.000 1.148 69 T CB -1.124 67.249 68.868 -0.825 0.000 0.863 69 T HN 0.505 nan 8.240 nan 0.000 0.436 70 N N 2.113 120.714 118.700 -0.165 0.000 2.166 70 N HA 0.047 4.787 4.740 0.000 0.000 0.186 70 N C 2.264 177.790 175.510 0.027 0.000 1.019 70 N CA 0.954 53.979 53.050 -0.042 0.000 0.856 70 N CB -0.361 38.080 38.487 -0.078 0.000 0.993 70 N HN 0.566 nan 8.380 nan 0.000 0.426 71 A N 0.483 123.275 122.820 -0.047 0.000 1.969 71 A HA -0.057 4.263 4.320 0.000 0.000 0.218 71 A C 1.568 179.274 177.584 0.203 0.000 1.169 71 A CA 0.950 53.032 52.037 0.076 0.000 0.635 71 A CB -0.475 18.550 19.000 0.042 0.000 0.810 71 A HN 0.145 nan 8.150 nan 0.000 0.445 72 F N -0.225 119.798 119.950 0.121 0.000 2.098 72 F HA -0.074 4.453 4.527 0.000 0.000 0.294 72 F C 2.560 178.464 175.800 0.174 0.000 1.107 72 F CA 1.108 59.191 58.000 0.139 0.000 1.234 72 F CB -1.147 37.926 39.000 0.121 0.000 1.002 72 F HN 0.360 nan 8.300 nan 0.000 0.472 73 Q N -0.646 119.401 119.800 0.412 0.000 2.135 73 Q HA -0.290 4.050 4.340 0.000 0.000 0.204 73 Q C 2.284 178.387 176.000 0.171 0.000 0.981 73 Q CA 2.005 57.980 55.803 0.288 0.000 0.856 73 Q CB -0.562 28.348 28.738 0.286 0.000 0.902 73 Q HN 0.555 nan 8.270 nan 0.000 0.425 74 Y N -0.010 120.347 120.300 0.094 0.000 2.114 74 Y HA -0.205 4.346 4.550 0.000 0.000 0.284 74 Y C 1.895 177.808 175.900 0.021 0.000 1.143 74 Y CA 1.669 59.791 58.100 0.037 0.000 1.135 74 Y CB -0.542 37.931 38.460 0.023 0.000 0.980 74 Y HN -0.058 nan 8.280 nan 0.000 0.499 75 V N 1.533 121.321 119.914 -0.210 0.000 2.688 75 V HA -0.327 3.793 4.120 0.000 0.000 0.256 75 V C 2.427 178.401 176.094 -0.199 0.000 1.084 75 V CA 2.286 64.427 62.300 -0.265 0.000 1.103 75 V CB -0.842 31.025 31.823 0.073 0.000 0.688 75 V HN 0.621 nan 8.190 nan 0.000 0.480 76 Q N 0.014 119.753 119.800 -0.100 0.000 2.061 76 Q HA -0.126 4.214 4.340 0.000 0.000 0.195 76 Q C 2.327 178.262 176.000 -0.108 0.000 0.967 76 Q CA 1.053 56.816 55.803 -0.066 0.000 0.829 76 Q CB -0.006 28.729 28.738 -0.004 0.000 0.900 76 Q HN 0.536 nan 8.270 nan 0.000 0.450 77 K N 0.331 120.662 120.400 -0.115 0.000 2.209 77 K HA -0.133 4.187 4.320 0.000 0.000 0.204 77 K C 1.385 177.884 176.600 -0.168 0.000 1.048 77 K CA 1.328 57.550 56.287 -0.107 0.000 0.940 77 K CB -0.059 32.406 32.500 -0.060 0.000 0.729 77 K HN 0.153 nan 8.250 nan 0.000 0.451 78 N N 0.527 119.033 118.700 -0.323 0.000 2.280 78 N HA 0.021 4.762 4.740 0.000 0.000 0.192 78 N C -0.826 174.514 175.510 -0.284 0.000 1.109 78 N CA -0.089 52.733 53.050 -0.380 0.000 0.855 78 N CB 0.241 38.292 38.487 -0.728 0.000 0.974 78 N HN -0.014 nan 8.380 nan 0.000 0.482 79 R N -0.734 119.647 120.500 -0.199 0.000 3.322 79 R HA -0.163 4.178 4.340 0.000 0.000 0.253 79 R C -0.204 176.058 176.300 -0.064 0.000 0.987 79 R CA 0.526 56.566 56.100 -0.099 0.000 0.666 79 R CB -2.286 27.987 30.300 -0.045 0.000 1.072 79 R HN 0.351 nan 8.270 nan 0.000 0.447 80 G N -0.423 108.305 108.800 -0.119 0.000 2.312 80 G HA2 0.307 4.267 3.960 0.000 0.000 0.347 80 G HA3 0.307 4.267 3.960 0.000 0.000 0.347 80 G C -1.324 173.590 174.900 0.023 0.000 1.564 80 G CA -0.612 44.496 45.100 0.014 0.000 0.981 80 G HN 0.145 nan 8.290 nan 0.000 0.678 81 I N 1.097 121.789 120.570 0.203 0.000 2.582 81 I HA 0.401 4.571 4.170 0.000 0.000 0.292 81 I C -0.752 175.559 176.117 0.323 0.000 1.066 81 I CA -1.023 60.454 61.300 0.295 0.000 1.053 81 I CB 1.795 39.910 38.000 0.192 0.000 1.241 81 I HN 0.558 nan 8.210 nan 0.000 0.421 82 D N 4.342 124.968 120.400 0.378 0.000 2.384 82 D HA 0.217 4.858 4.640 0.000 0.000 0.244 82 D C 0.079 176.468 176.300 0.150 0.000 1.251 82 D CA 0.047 54.183 54.000 0.226 0.000 0.961 82 D CB 1.112 42.068 40.800 0.259 0.000 1.116 82 D HN 0.581 nan 8.370 nan 0.000 0.484 83 S N -0.491 115.277 115.700 0.114 0.000 2.730 83 S HA 0.188 4.658 4.470 0.000 0.000 0.284 83 S C 0.961 175.621 174.600 0.099 0.000 1.153 83 S CA -0.652 57.598 58.200 0.083 0.000 0.995 83 S CB 1.836 65.072 63.200 0.060 0.000 1.058 83 S HN 0.305 nan 8.310 nan 0.000 0.552 84 E N 0.908 121.152 120.200 0.073 0.000 2.077 84 E HA -0.144 4.207 4.350 0.000 0.000 0.193 84 E C 1.393 178.051 176.600 0.098 0.000 0.989 84 E CA 1.147 57.599 56.400 0.087 0.000 0.800 84 E CB -0.476 29.264 29.700 0.067 0.000 0.746 84 E HN 0.656 nan 8.360 nan 0.000 0.452 85 D N 0.497 120.938 120.400 0.069 0.000 2.137 85 D HA -0.193 4.447 4.640 0.000 0.000 0.189 85 D C 1.732 178.059 176.300 0.045 0.000 0.998 85 D CA 1.855 55.885 54.000 0.050 0.000 0.839 85 D CB -0.218 40.602 40.800 0.034 0.000 0.962 85 D HN 0.176 nan 8.370 nan 0.000 0.446 86 A N -1.050 121.798 122.820 0.047 0.000 2.119 86 A HA -0.132 4.188 4.320 0.000 0.000 0.217 86 A C 0.450 178.057 177.584 0.038 0.000 1.153 86 A CA 0.792 52.837 52.037 0.014 0.000 0.692 86 A CB -0.073 18.928 19.000 0.002 0.000 0.799 86 A HN 0.300 nan 8.150 nan 0.000 0.458 87 Y N -0.665 119.641 120.300 0.009 0.000 2.520 87 Y HA 0.349 4.899 4.550 0.000 0.000 0.339 87 Y C -3.020 172.901 175.900 0.035 0.000 1.113 87 Y CA -3.386 54.727 58.100 0.022 0.000 1.255 87 Y CB 0.852 39.335 38.460 0.038 0.000 1.099 87 Y HN 0.039 nan 8.280 nan 0.000 0.628 88 P HA -0.033 nan 4.420 nan 0.000 0.269 88 P C -1.030 176.417 177.300 0.244 0.000 1.217 88 P CA 0.228 63.447 63.100 0.199 0.000 0.783 88 P CB 0.558 32.331 31.700 0.123 0.000 0.898 89 Y N 2.359 122.701 120.300 0.069 0.000 2.452 89 Y HA 0.204 4.754 4.550 0.000 0.000 0.348 89 Y C 1.140 177.079 175.900 0.065 0.000 0.985 89 Y CA -0.268 57.858 58.100 0.043 0.000 1.214 89 Y CB 0.126 38.618 38.460 0.053 0.000 1.136 89 Y HN 0.133 nan 8.280 nan 0.000 0.523 90 V N 2.821 122.538 119.914 -0.328 0.000 3.235 90 V HA 0.239 4.359 4.120 0.000 0.000 0.259 90 V C 1.399 177.158 176.094 -0.558 0.000 1.133 90 V CA 0.749 62.867 62.300 -0.302 0.000 1.128 90 V CB -0.650 31.085 31.823 -0.146 0.000 0.757 90 V HN 1.235 nan 8.190 nan 0.000 0.469 91 G N -0.142 107.887 108.800 -1.284 0.000 2.160 91 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 91 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 91 G C -0.078 174.607 174.900 -0.359 0.000 1.022 91 G CA 0.711 45.191 45.100 -1.032 0.000 0.741 91 G HN 0.934 nan 8.290 nan 0.000 0.508 92 Q N -0.942 118.677 119.800 -0.302 0.000 2.435 92 Q HA 0.520 4.860 4.340 0.000 0.000 0.282 92 Q C -0.861 175.091 176.000 -0.080 0.000 1.020 92 Q CA -0.804 54.924 55.803 -0.124 0.000 0.820 92 Q CB 1.477 30.157 28.738 -0.096 0.000 1.436 92 Q HN 0.323 nan 8.270 nan 0.000 0.395 93 E N 1.511 121.697 120.200 -0.024 0.000 2.313 93 E HA 0.214 4.564 4.350 0.000 0.000 0.276 93 E C -1.087 175.518 176.600 0.007 0.000 1.031 93 E CA 0.251 56.653 56.400 0.004 0.000 0.857 93 E CB 0.869 30.584 29.700 0.025 0.000 1.040 93 E HN 0.426 nan 8.360 nan 0.000 0.408 94 E N 1.380 121.595 120.200 0.026 0.000 2.433 94 E HA 0.204 4.554 4.350 0.000 0.000 0.278 94 E C -1.130 175.505 176.600 0.059 0.000 0.976 94 E CA -0.929 55.495 56.400 0.039 0.000 0.793 94 E CB 1.572 31.300 29.700 0.047 0.000 1.311 94 E HN 0.623 nan 8.360 nan 0.000 0.460 95 S N -0.420 115.314 115.700 0.057 0.000 2.566 95 S HA -0.010 4.460 4.470 0.000 0.000 0.280 95 S C 0.506 175.172 174.600 0.110 0.000 1.343 95 S CA -0.796 57.443 58.200 0.065 0.000 1.036 95 S CB 0.561 63.791 63.200 0.050 0.000 0.866 95 S HN 0.648 nan 8.310 nan 0.000 0.526 96 c N 4.455 123.125 118.600 0.117 0.000 2.651 96 c HA 0.459 5.029 4.570 0.000 0.000 0.410 96 c C 0.404 174.622 174.090 0.213 0.000 1.372 96 c CA -0.298 56.142 56.329 0.186 0.000 1.707 96 c CB -1.595 41.007 42.510 0.154 0.000 2.501 96 c HN 0.928 nan 8.230 nan 0.000 0.598 97 M N 7.707 127.488 119.600 0.302 0.000 3.124 97 M HA 0.283 4.764 4.480 0.000 0.000 0.298 97 M C -0.807 175.572 176.300 0.131 0.000 1.403 97 M CA -0.437 54.935 55.300 0.120 0.000 0.651 97 M CB -0.110 32.449 32.600 -0.068 0.000 1.412 97 M HN 0.824 nan 8.290 nan 0.000 0.477 98 Y N 1.452 121.903 120.300 0.251 0.000 2.359 98 Y HA 0.353 4.903 4.550 0.000 0.000 0.330 98 Y C -0.525 175.447 175.900 0.121 0.000 1.143 98 Y CA 0.064 58.345 58.100 0.301 0.000 1.318 98 Y CB 0.601 39.252 38.460 0.317 0.000 1.234 98 Y HN 0.547 nan 8.280 nan 0.000 0.522 99 N N 7.754 126.078 118.700 -0.628 0.000 2.446 99 N HA 0.255 4.996 4.740 0.000 0.000 0.265 99 N C -2.432 172.638 175.510 -0.734 0.000 0.975 99 N CA -1.995 50.733 53.050 -0.537 0.000 0.928 99 N CB 2.124 40.440 38.487 -0.285 0.000 1.160 99 N HN 0.433 nan 8.380 nan 0.000 0.495 100 P HA -0.111 nan 4.420 nan 0.000 0.216 100 P C 0.913 178.132 177.300 -0.134 0.000 1.153 100 P CA 1.701 64.669 63.100 -0.220 0.000 0.858 100 P CB 0.152 31.836 31.700 -0.027 0.000 0.789 101 T N -2.265 112.215 114.554 -0.122 0.000 3.051 101 T HA -0.017 4.333 4.350 0.000 0.000 0.269 101 T C 1.871 176.530 174.700 -0.068 0.000 1.127 101 T CA 1.345 63.402 62.100 -0.072 0.000 1.107 101 T CB -0.906 67.927 68.868 -0.060 0.000 0.898 101 T HN 0.209 nan 8.240 nan 0.000 0.517 102 G N 1.089 109.824 108.800 -0.109 0.000 2.796 102 G HA2 0.065 4.025 3.960 0.000 0.000 0.210 102 G HA3 0.065 4.025 3.960 0.000 0.000 0.210 102 G C 0.444 175.334 174.900 -0.017 0.000 1.146 102 G CA -0.521 44.542 45.100 -0.063 0.000 0.779 102 G HN 0.505 nan 8.290 nan 0.000 0.535 103 K N 0.878 121.265 120.400 -0.021 0.000 2.513 103 K HA 0.135 4.455 4.320 0.000 0.000 0.275 103 K C 1.065 177.705 176.600 0.066 0.000 1.025 103 K CA 0.587 56.919 56.287 0.074 0.000 1.125 103 K CB 0.527 33.094 32.500 0.111 0.000 0.843 103 K HN 0.041 nan 8.250 nan 0.000 0.486 104 A N 3.555 126.426 122.820 0.084 0.000 2.192 104 A HA 0.483 4.804 4.320 0.000 0.000 0.208 104 A C 0.250 177.871 177.584 0.062 0.000 1.220 104 A CA 0.686 52.761 52.037 0.063 0.000 0.900 104 A CB 0.309 19.346 19.000 0.061 0.000 0.937 104 A HN 0.925 nan 8.150 nan 0.000 0.487 105 A N -0.621 122.245 122.820 0.077 0.000 2.428 105 A HA 0.634 4.954 4.320 0.000 0.000 0.304 105 A C -1.062 176.562 177.584 0.067 0.000 1.085 105 A CA -0.058 52.017 52.037 0.063 0.000 0.605 105 A CB 0.417 19.451 19.000 0.057 0.000 1.393 105 A HN 0.736 nan 8.150 nan 0.000 0.541 106 K N -1.860 118.567 120.400 0.046 0.000 2.544 106 K HA 0.809 5.129 4.320 0.000 0.000 0.282 106 K C -0.835 175.777 176.600 0.020 0.000 1.020 106 K CA -0.206 56.097 56.287 0.027 0.000 0.830 106 K CB 1.144 33.648 32.500 0.007 0.000 1.521 106 K HN 2.225 nan 8.250 nan 0.000 0.376 107 C N -1.012 118.292 119.300 0.006 0.000 3.082 107 C HA 0.645 5.105 4.460 0.000 0.000 0.324 107 C C -0.877 174.105 174.990 -0.014 0.000 1.210 107 C CA -0.927 58.088 59.018 -0.004 0.000 1.366 107 C CB 1.602 29.335 27.740 -0.012 0.000 1.756 107 C HN 0.907 nan 8.230 nan 0.000 0.485 108 R N 2.390 122.874 120.500 -0.026 0.000 3.760 108 R HA 0.563 4.903 4.340 0.000 0.000 0.310 108 R C 0.773 177.036 176.300 -0.062 0.000 1.414 108 R CA 0.664 56.742 56.100 -0.036 0.000 1.410 108 R CB 0.382 30.663 30.300 -0.031 0.000 1.459 108 R HN 1.669 nan 8.270 nan 0.000 0.663 109 G N 1.187 109.955 108.800 -0.054 0.000 2.631 109 G HA2 -0.243 3.717 3.960 0.000 0.000 0.504 109 G HA3 -0.243 3.717 3.960 0.000 0.000 0.504 109 G C -1.145 173.685 174.900 -0.117 0.000 1.306 109 G CA -0.641 44.384 45.100 -0.125 0.000 0.897 109 G HN 0.394 nan 8.290 nan 0.000 0.520 110 Y N -1.913 118.312 120.300 -0.125 0.000 2.609 110 Y HA 0.931 5.481 4.550 0.000 0.000 0.342 110 Y C -0.323 175.403 175.900 -0.290 0.000 1.058 110 Y CA -1.553 56.402 58.100 -0.242 0.000 1.055 110 Y CB 1.510 39.895 38.460 -0.125 0.000 1.292 110 Y HN 0.913 nan 8.280 nan 0.000 0.476 111 R N 1.128 121.409 120.500 -0.366 0.000 2.534 111 R HA 0.504 4.844 4.340 0.000 0.000 0.301 111 R C -1.604 174.432 176.300 -0.441 0.000 0.961 111 R CA -0.424 55.382 56.100 -0.490 0.000 0.871 111 R CB 1.619 31.476 30.300 -0.739 0.000 1.170 111 R HN 0.899 nan 8.270 nan 0.000 0.446 112 E N 3.320 123.443 120.200 -0.128 0.000 2.222 112 E HA 0.419 4.769 4.350 0.000 0.000 0.272 112 E C -0.423 176.160 176.600 -0.028 0.000 0.982 112 E CA -0.799 55.573 56.400 -0.047 0.000 0.842 112 E CB 1.845 31.572 29.700 0.045 0.000 1.144 112 E HN 0.478 nan 8.360 nan 0.000 0.397 113 I N 2.682 123.267 120.570 0.025 0.000 2.412 113 I HA 0.266 4.436 4.170 0.000 0.000 0.296 113 I C -2.165 173.981 176.117 0.048 0.000 0.987 113 I CA -2.381 58.963 61.300 0.073 0.000 1.180 113 I CB 1.387 39.465 38.000 0.130 0.000 1.340 113 I HN 0.256 nan 8.210 nan 0.000 0.455 114 P HA -0.082 nan 4.420 nan 0.000 0.261 114 P C -0.667 176.653 177.300 0.034 0.000 1.165 114 P CA -0.011 63.111 63.100 0.037 0.000 0.759 114 P CB 0.183 31.909 31.700 0.042 0.000 0.772 115 E N 2.589 122.802 120.200 0.022 0.000 2.442 115 E HA 0.143 4.493 4.350 0.000 0.000 0.262 115 E C 1.121 177.740 176.600 0.031 0.000 1.004 115 E CA -0.006 56.406 56.400 0.019 0.000 0.928 115 E CB -0.378 29.327 29.700 0.009 0.000 0.937 115 E HN 0.701 nan 8.360 nan 0.000 0.446 116 G N 3.385 112.206 108.800 0.035 0.000 2.302 116 G HA2 -0.382 3.578 3.960 0.000 0.000 0.263 116 G HA3 -0.382 3.578 3.960 0.000 0.000 0.263 116 G C 0.385 175.328 174.900 0.071 0.000 0.995 116 G CA 0.395 45.526 45.100 0.052 0.000 0.622 116 G HN 0.694 nan 8.290 nan 0.000 0.538 117 N N 1.618 120.359 118.700 0.068 0.000 2.421 117 N HA 0.225 4.966 4.740 0.000 0.000 0.260 117 N C 1.360 176.944 175.510 0.124 0.000 1.173 117 N CA 0.417 53.518 53.050 0.084 0.000 0.960 117 N CB 0.212 38.740 38.487 0.069 0.000 1.273 117 N HN 0.627 nan 8.380 nan 0.000 0.497 118 E N 1.754 122.055 120.200 0.168 0.000 2.204 118 E HA -0.119 4.231 4.350 0.000 0.000 0.194 118 E C 1.071 177.820 176.600 0.249 0.000 0.989 118 E CA 0.717 57.298 56.400 0.302 0.000 0.824 118 E CB 0.359 30.280 29.700 0.368 0.000 0.756 118 E HN 0.416 nan 8.360 nan 0.000 0.477 119 K N 0.551 121.022 120.400 0.118 0.000 2.097 119 K HA -0.035 4.285 4.320 0.000 0.000 0.205 119 K C 2.031 178.675 176.600 0.073 0.000 1.050 119 K CA 0.985 57.301 56.287 0.049 0.000 0.938 119 K CB -0.324 32.186 32.500 0.017 0.000 0.718 119 K HN 0.070 nan 8.250 nan 0.000 0.442 120 A N 1.350 124.228 122.820 0.098 0.000 1.898 120 A HA -0.134 4.186 4.320 0.000 0.000 0.216 120 A C 2.192 179.862 177.584 0.143 0.000 1.181 120 A CA 1.127 53.227 52.037 0.104 0.000 0.620 120 A CB -0.547 18.514 19.000 0.101 0.000 0.819 120 A HN 0.203 nan 8.150 nan 0.000 0.442 121 L N 0.222 121.556 121.223 0.185 0.000 2.046 121 L HA -0.150 4.190 4.340 0.000 0.000 0.208 121 L C 2.301 179.384 176.870 0.356 0.000 1.077 121 L CA 2.618 57.592 54.840 0.223 0.000 0.747 121 L CB -0.577 41.567 42.059 0.142 0.000 0.896 121 L HN 0.476 nan 8.230 nan 0.000 0.432 122 K N -0.617 120.013 120.400 0.384 0.000 2.097 122 K HA -0.193 4.127 4.320 0.000 0.000 0.206 122 K C 2.249 178.903 176.600 0.090 0.000 1.049 122 K CA 1.393 57.742 56.287 0.103 0.000 0.933 122 K CB -0.057 32.212 32.500 -0.385 0.000 0.717 122 K HN 0.318 nan 8.250 nan 0.000 0.442 123 R N -0.015 120.530 120.500 0.076 0.000 2.092 123 R HA -0.060 4.281 4.340 0.000 0.000 0.231 123 R C 2.388 178.736 176.300 0.080 0.000 1.119 123 R CA 1.128 57.271 56.100 0.072 0.000 0.970 123 R CB -0.277 30.053 30.300 0.050 0.000 0.864 123 R HN 0.236 nan 8.270 nan 0.000 0.440 124 A N 0.613 123.479 122.820 0.077 0.000 1.877 124 A HA -0.123 4.197 4.320 0.000 0.000 0.216 124 A C 2.315 179.864 177.584 -0.058 0.000 1.186 124 A CA 1.473 53.476 52.037 -0.056 0.000 0.620 124 A CB -0.574 18.424 19.000 -0.003 0.000 0.822 124 A HN 0.115 nan 8.150 nan 0.000 0.443 125 V N -0.111 119.890 119.914 0.146 0.000 2.343 125 V HA -0.224 3.896 4.120 0.000 0.000 0.247 125 V C 3.040 179.322 176.094 0.314 0.000 1.051 125 V CA 1.860 64.299 62.300 0.232 0.000 1.036 125 V CB -1.292 30.844 31.823 0.522 0.000 0.654 125 V HN 0.621 nan 8.190 nan 0.000 0.451 126 A N -0.035 123.005 122.820 0.367 0.000 1.877 126 A HA -0.184 4.136 4.320 0.000 0.000 0.216 126 A C 2.416 180.089 177.584 0.147 0.000 1.186 126 A CA 1.592 53.790 52.037 0.269 0.000 0.620 126 A CB -0.366 18.797 19.000 0.272 0.000 0.822 126 A HN 0.420 nan 8.150 nan 0.000 0.443 127 R N -0.761 119.782 120.500 0.073 0.000 2.052 127 R HA 0.050 4.390 4.340 0.000 0.000 0.224 127 R C 2.217 178.493 176.300 -0.040 0.000 1.149 127 R CA 1.397 57.503 56.100 0.010 0.000 0.962 127 R CB -1.257 29.027 30.300 -0.026 0.000 0.856 127 R HN 0.407 nan 8.270 nan 0.000 0.433 128 V N -0.411 119.397 119.914 -0.177 0.000 2.261 128 V HA 0.124 4.244 4.120 0.000 0.000 0.235 128 V C 1.561 177.425 176.094 -0.383 0.000 1.044 128 V CA 1.862 63.979 62.300 -0.305 0.000 1.007 128 V CB -0.607 30.839 31.823 -0.629 0.000 0.647 128 V HN 0.691 nan 8.190 nan 0.000 0.462 129 G N -1.151 107.302 108.800 -0.579 0.000 2.403 129 G HA2 0.111 4.071 3.960 0.000 0.000 0.223 129 G HA3 0.111 4.071 3.960 0.000 0.000 0.223 129 G C -3.205 171.241 174.900 -0.757 0.000 1.287 129 G CA -0.591 43.717 45.100 -1.320 0.000 0.982 129 G HN 0.228 nan 8.290 nan 0.000 0.471 130 P HA 0.378 nan 4.420 nan 0.000 0.261 130 P C -0.357 176.882 177.300 -0.101 0.000 1.183 130 P CA 0.180 63.143 63.100 -0.227 0.000 0.761 130 P CB 0.975 32.604 31.700 -0.118 0.000 0.785 131 V N 3.819 123.722 119.914 -0.018 0.000 2.680 131 V HA 0.255 4.375 4.120 0.000 0.000 0.309 131 V C 0.117 176.260 176.094 0.083 0.000 1.052 131 V CA -0.523 61.828 62.300 0.085 0.000 0.908 131 V CB 2.191 34.075 31.823 0.103 0.000 1.001 131 V HN 0.375 nan 8.190 nan 0.000 0.431 132 S N 3.523 119.316 115.700 0.155 0.000 2.505 132 S HA 0.509 4.980 4.470 0.000 0.000 0.276 132 S C -0.198 174.413 174.600 0.018 0.000 1.274 132 S CA -0.468 57.785 58.200 0.089 0.000 1.053 132 S CB 0.952 64.238 63.200 0.144 0.000 0.919 132 S HN 0.879 nan 8.310 nan 0.000 0.490 133 V N 0.121 120.002 119.914 -0.055 0.000 2.789 133 V HA 0.984 5.105 4.120 0.000 0.000 0.311 133 V C -0.259 175.766 176.094 -0.114 0.000 1.073 133 V CA -1.287 60.956 62.300 -0.095 0.000 0.921 133 V CB 1.370 33.091 31.823 -0.169 0.000 1.009 133 V HN 0.882 nan 8.190 nan 0.000 0.426 134 A N 5.398 128.160 122.820 -0.096 0.000 2.312 134 A HA 0.994 5.314 4.320 0.000 0.000 0.326 134 A C -0.296 177.232 177.584 -0.093 0.000 1.172 134 A CA -0.547 51.431 52.037 -0.099 0.000 0.821 134 A CB 0.850 19.814 19.000 -0.059 0.000 1.166 134 A HN 1.843 nan 8.150 nan 0.000 0.493 135 I N -1.833 118.675 120.570 -0.103 0.000 3.279 135 I HA 0.642 4.812 4.170 0.000 0.000 0.315 135 I C -1.241 174.802 176.117 -0.124 0.000 1.187 135 I CA -1.040 60.201 61.300 -0.098 0.000 0.953 135 I CB 2.222 40.159 38.000 -0.104 0.000 1.279 135 I HN 0.450 nan 8.210 nan 0.000 0.465 136 D N 2.145 122.467 120.400 -0.131 0.000 2.396 136 D HA 0.602 5.242 4.640 0.000 0.000 0.225 136 D C 0.128 176.232 176.300 -0.328 0.000 1.121 136 D CA -0.332 53.575 54.000 -0.154 0.000 0.853 136 D CB 1.561 42.319 40.800 -0.069 0.000 1.043 136 D HN 0.766 nan 8.370 nan 0.000 0.500 137 A N 2.976 125.501 122.820 -0.492 0.000 2.574 137 A HA 0.175 4.495 4.320 0.000 0.000 0.283 137 A C 1.740 179.061 177.584 -0.438 0.000 1.270 137 A CA 0.210 51.663 52.037 -0.974 0.000 0.945 137 A CB -0.260 17.759 19.000 -1.635 0.000 1.127 137 A HN 0.515 nan 8.150 nan 0.000 0.522 138 S N -0.208 115.372 115.700 -0.201 0.000 2.368 138 S HA -0.014 4.457 4.470 0.000 0.000 0.224 138 S C 0.644 175.244 174.600 -0.000 0.000 1.029 138 S CA 0.199 58.353 58.200 -0.076 0.000 0.988 138 S CB -0.736 62.435 63.200 -0.048 0.000 0.838 138 S HN 0.275 nan 8.310 nan 0.000 0.462 139 L N 3.734 124.986 121.223 0.048 0.000 2.706 139 L HA 0.013 4.354 4.340 0.000 0.000 0.282 139 L C 1.927 178.920 176.870 0.205 0.000 1.219 139 L CA 0.811 55.742 54.840 0.153 0.000 0.935 139 L CB -0.370 41.837 42.059 0.248 0.000 1.204 139 L HN 0.561 nan 8.230 nan 0.000 0.491 140 T N -2.379 112.273 114.554 0.164 0.000 3.098 140 T HA -0.118 4.232 4.350 0.000 0.000 0.266 140 T C 1.587 176.446 174.700 0.266 0.000 1.145 140 T CA 0.908 63.082 62.100 0.122 0.000 1.092 140 T CB -0.255 68.716 68.868 0.172 0.000 0.908 140 T HN 0.681 nan 8.240 nan 0.000 0.526 141 S N 0.113 116.046 115.700 0.390 0.000 2.436 141 S HA 0.072 4.542 4.470 0.000 0.000 0.228 141 S C 1.564 176.532 174.600 0.612 0.000 1.014 141 S CA -0.037 58.466 58.200 0.505 0.000 0.950 141 S CB -0.823 62.659 63.200 0.470 0.000 0.784 141 S HN 0.492 nan 8.310 nan 0.000 0.504 142 F N 2.655 122.817 119.950 0.354 0.000 2.163 142 F HA 0.077 4.604 4.527 0.000 0.000 0.297 142 F C 2.505 178.554 175.800 0.415 0.000 1.094 142 F CA 1.361 59.441 58.000 0.132 0.000 1.290 142 F CB -0.433 38.522 39.000 -0.076 0.000 1.017 142 F HN 0.152 nan 8.300 nan 0.000 0.483 143 Q N -1.205 118.896 119.800 0.501 0.000 2.364 143 Q HA -0.118 4.222 4.340 0.000 0.000 0.207 143 Q C 0.764 176.768 176.000 0.007 0.000 0.970 143 Q CA 0.899 56.884 55.803 0.304 0.000 0.888 143 Q CB -0.152 28.441 28.738 -0.242 0.000 0.951 143 Q HN 0.404 nan 8.270 nan 0.000 0.469 144 F N -1.429 118.701 119.950 0.300 0.000 2.654 144 F HA 0.157 4.684 4.527 0.000 0.000 0.303 144 F C 0.203 176.012 175.800 0.014 0.000 1.099 144 F CA -1.473 56.599 58.000 0.120 0.000 1.270 144 F CB -0.265 38.798 39.000 0.105 0.000 1.024 144 F HN -0.001 nan 8.300 nan 0.000 0.548 145 Y N 1.400 121.681 120.300 -0.031 0.000 2.683 145 Y HA 0.212 4.762 4.550 0.000 0.000 0.340 145 Y C 1.363 177.052 175.900 -0.352 0.000 1.245 145 Y CA 0.502 58.488 58.100 -0.190 0.000 1.485 145 Y CB 0.912 39.136 38.460 -0.394 0.000 1.328 145 Y HN 0.135 nan 8.280 nan 0.000 0.603 146 S N 2.683 117.728 115.700 -1.092 0.000 3.330 146 S HA 0.250 4.720 4.470 0.000 0.000 0.259 146 S C -0.277 173.795 174.600 -0.881 0.000 1.095 146 S CA -0.343 57.389 58.200 -0.780 0.000 0.841 146 S CB 0.258 63.232 63.200 -0.377 0.000 0.890 146 S HN 0.590 nan 8.310 nan 0.000 0.446 147 K N 0.704 120.578 120.400 -0.876 0.000 2.527 147 K HA 0.527 4.847 4.320 0.000 0.000 0.260 147 K C -0.582 175.840 176.600 -0.296 0.000 0.937 147 K CA 0.159 56.158 56.287 -0.480 0.000 0.826 147 K CB 1.530 33.888 32.500 -0.237 0.000 1.359 147 K HN 0.866 nan 8.250 nan 0.000 0.434 148 G N 0.554 109.322 108.800 -0.054 0.000 2.663 148 G HA2 -0.155 3.805 3.960 0.000 0.000 0.686 148 G HA3 -0.155 3.805 3.960 0.000 0.000 0.686 148 G C -1.226 173.826 174.900 0.253 0.000 1.288 148 G CA -0.558 44.586 45.100 0.074 0.000 0.836 148 G HN 0.425 nan 8.290 nan 0.000 0.584 149 V N 1.755 121.781 119.914 0.186 0.000 2.415 149 V HA 0.336 4.456 4.120 0.000 0.000 0.267 149 V C 0.733 177.022 176.094 0.325 0.000 1.042 149 V CA -0.031 62.407 62.300 0.230 0.000 1.000 149 V CB 0.337 32.271 31.823 0.186 0.000 1.015 149 V HN 0.821 nan 8.190 nan 0.000 0.478 150 Y N 6.416 126.887 120.300 0.285 0.000 2.480 150 Y HA 0.395 4.945 4.550 0.000 0.000 0.338 150 Y C -0.534 175.585 175.900 0.366 0.000 1.220 150 Y CA 0.065 58.350 58.100 0.310 0.000 1.430 150 Y CB 0.409 38.979 38.460 0.183 0.000 1.311 150 Y HN 0.623 nan 8.280 nan 0.000 0.575 151 Y N 4.779 124.714 120.300 -0.609 0.000 2.452 151 Y HA 0.286 4.836 4.550 0.001 0.000 0.323 151 Y C -2.175 173.430 175.900 -0.492 0.000 1.244 151 Y CA -1.373 56.520 58.100 -0.344 0.000 1.158 151 Y CB 1.082 39.498 38.460 -0.074 0.000 1.332 151 Y HN 0.765 nan 8.280 nan 0.000 0.456 152 D N 4.192 124.135 120.400 -0.761 0.000 2.966 152 D HA 0.184 4.824 4.640 0.000 0.000 0.222 152 D C -0.022 175.981 176.300 -0.495 0.000 1.292 152 D CA -0.311 53.395 54.000 -0.490 0.000 0.907 152 D CB 1.771 42.419 40.800 -0.253 0.000 1.621 152 D HN 0.744 nan 8.370 nan 0.000 0.557 153 E N 0.726 120.696 120.200 -0.383 0.000 2.409 153 E HA -0.045 4.305 4.350 0.000 0.000 0.198 153 E C 1.259 177.786 176.600 -0.122 0.000 1.024 153 E CA 0.811 57.055 56.400 -0.261 0.000 0.861 153 E CB -0.014 29.603 29.700 -0.138 0.000 0.788 153 E HN 0.186 nan 8.360 nan 0.000 0.521 154 S N 0.018 115.670 115.700 -0.080 0.000 2.406 154 S HA -0.061 4.409 4.470 0.000 0.000 0.228 154 S C 0.954 175.551 174.600 -0.005 0.000 1.020 154 S CA 0.204 58.391 58.200 -0.021 0.000 0.965 154 S CB -0.390 62.817 63.200 0.011 0.000 0.798 154 S HN 0.463 nan 8.310 nan 0.000 0.488 155 c N 4.165 122.764 118.600 -0.001 0.000 2.298 155 c HA 0.011 4.581 4.570 0.000 0.000 0.395 155 c C 0.690 174.790 174.090 0.016 0.000 1.526 155 c CA -0.316 56.032 56.329 0.032 0.000 1.458 155 c CB -1.540 41.015 42.510 0.076 0.000 2.506 155 c HN 0.401 nan 8.230 nan 0.000 0.604 156 N N 3.073 121.781 118.700 0.014 0.000 2.439 156 N HA 0.170 4.910 4.740 0.000 0.000 0.249 156 N C 0.820 176.337 175.510 0.012 0.000 1.003 156 N CA 0.115 53.172 53.050 0.010 0.000 0.942 156 N CB 1.218 39.708 38.487 0.005 0.000 1.115 156 N HN 0.675 nan 8.380 nan 0.000 0.505 157 S N 1.890 117.602 115.700 0.021 0.000 2.493 157 S HA -0.079 4.392 4.470 0.000 0.000 0.243 157 S C 0.314 174.922 174.600 0.013 0.000 0.991 157 S CA 0.865 59.080 58.200 0.024 0.000 0.957 157 S CB 0.087 63.307 63.200 0.034 0.000 0.756 157 S HN 0.643 nan 8.310 nan 0.000 0.521 158 D N 0.479 120.883 120.400 0.008 0.000 2.479 158 D HA 0.123 4.764 4.640 0.000 0.000 0.218 158 D C -0.018 176.281 176.300 -0.001 0.000 1.177 158 D CA 0.030 54.033 54.000 0.004 0.000 0.830 158 D CB 0.060 40.863 40.800 0.006 0.000 1.014 158 D HN 0.151 nan 8.370 nan 0.000 0.503 159 N N 1.249 119.945 118.700 -0.006 0.000 2.839 159 N HA 0.078 4.818 4.740 0.000 0.000 0.314 159 N C -0.768 174.727 175.510 -0.025 0.000 1.449 159 N CA -0.315 52.726 53.050 -0.014 0.000 1.050 159 N CB -0.063 38.415 38.487 -0.016 0.000 1.364 159 N HN -0.122 nan 8.380 nan 0.000 0.512 160 L N 1.922 123.133 121.223 -0.019 0.000 2.562 160 L HA 0.122 4.462 4.340 0.000 0.000 0.271 160 L C 0.902 177.752 176.870 -0.033 0.000 1.167 160 L CA 0.594 55.418 54.840 -0.028 0.000 0.917 160 L CB 0.107 42.160 42.059 -0.010 0.000 1.187 160 L HN 0.497 nan 8.230 nan 0.000 0.482 161 N N 0.263 118.938 118.700 -0.042 0.000 2.081 161 N HA 0.115 4.855 4.740 0.000 0.000 0.230 161 N C -0.343 175.182 175.510 0.026 0.000 1.351 161 N CA -0.501 52.533 53.050 -0.028 0.000 0.840 161 N CB 0.180 38.647 38.487 -0.034 0.000 1.189 161 N HN 0.561 nan 8.380 nan 0.000 0.503 162 H N 0.196 119.178 119.070 -0.148 0.000 3.099 162 H HA 0.705 5.262 4.556 0.000 0.000 0.342 162 H C -1.634 173.585 175.328 -0.182 0.000 1.054 162 H CA -0.636 55.307 56.048 -0.176 0.000 1.328 162 H CB 1.438 31.029 29.762 -0.285 0.000 1.876 162 H HN 0.289 nan 8.280 nan 0.000 0.495 163 A N 4.327 126.862 122.820 -0.476 0.000 2.309 163 A HA 0.693 5.014 4.320 0.000 0.000 0.298 163 A C -0.769 176.476 177.584 -0.565 0.000 1.165 163 A CA -0.296 51.521 52.037 -0.366 0.000 0.821 163 A CB 0.838 19.724 19.000 -0.190 0.000 1.102 163 A HN 0.518 nan 8.150 nan 0.000 0.500 164 V N 2.116 121.816 119.914 -0.356 0.000 3.133 164 V HA 0.697 4.817 4.120 0.000 0.000 0.311 164 V C -1.478 174.515 176.094 -0.168 0.000 1.261 164 V CA -0.667 61.445 62.300 -0.314 0.000 1.068 164 V CB 2.312 33.980 31.823 -0.259 0.000 1.097 164 V HN 0.972 nan 8.190 nan 0.000 0.457 165 L N 1.988 123.139 121.223 -0.119 0.000 2.362 165 L HA 0.893 5.233 4.340 0.000 0.000 0.275 165 L C -0.070 176.804 176.870 0.007 0.000 0.998 165 L CA -0.079 54.735 54.840 -0.043 0.000 0.820 165 L CB 1.622 43.672 42.059 -0.015 0.000 1.270 165 L HN 0.747 nan 8.230 nan 0.000 0.415 166 A N 4.570 127.396 122.820 0.010 0.000 2.391 166 A HA 0.484 4.804 4.320 0.000 0.000 0.316 166 A C 0.487 178.146 177.584 0.125 0.000 1.381 166 A CA -0.037 52.036 52.037 0.062 0.000 0.998 166 A CB -0.034 18.945 19.000 -0.035 0.000 1.147 166 A HN 1.089 nan 8.150 nan 0.000 0.545 167 V N 0.946 120.983 119.914 0.205 0.000 3.252 167 V HA 0.650 4.770 4.120 0.000 0.000 0.350 167 V C 0.571 176.831 176.094 0.277 0.000 1.329 167 V CA 0.469 62.903 62.300 0.223 0.000 1.258 167 V CB -1.224 30.768 31.823 0.282 0.000 1.208 167 V HN 1.557 nan 8.190 nan 0.000 0.462 168 G N -0.033 108.952 108.800 0.308 0.000 2.351 168 G HA2 0.466 4.426 3.960 0.000 0.000 0.279 168 G HA3 0.466 4.426 3.960 0.000 0.000 0.279 168 G C -1.370 173.757 174.900 0.379 0.000 1.297 168 G CA -0.012 45.219 45.100 0.218 0.000 0.886 168 G HN 1.521 nan 8.290 nan 0.000 0.493 169 Y N -2.501 117.908 120.300 0.183 0.000 2.717 169 Y HA 0.780 5.330 4.550 0.000 0.000 0.345 169 Y C 0.186 175.970 175.900 -0.193 0.000 1.187 169 Y CA -0.234 57.854 58.100 -0.019 0.000 1.128 169 Y CB 0.728 39.057 38.460 -0.219 0.000 1.360 169 Y HN 2.134 nan 8.280 nan 0.000 0.467 170 G N 0.903 109.581 108.800 -0.204 0.000 2.512 170 G HA2 0.540 4.500 3.960 0.000 0.000 0.186 170 G HA3 0.540 4.500 3.960 0.000 0.000 0.186 170 G C -2.212 172.383 174.900 -0.509 0.000 1.189 170 G CA -0.139 44.775 45.100 -0.310 0.000 0.994 170 G HN 1.165 nan 8.290 nan 0.000 0.506 171 I N -0.403 119.917 120.570 -0.417 0.000 2.918 171 I HA 0.738 4.908 4.170 0.000 0.000 0.301 171 I C -1.687 174.452 176.117 0.037 0.000 1.312 171 I CA -0.617 60.561 61.300 -0.202 0.000 1.007 171 I CB 2.440 40.377 38.000 -0.104 0.000 1.281 171 I HN 0.682 nan 8.210 nan 0.000 0.440 172 Q N 5.429 125.308 119.800 0.132 0.000 2.331 172 Q HA 0.306 4.646 4.340 0.000 0.000 0.249 172 Q C -1.148 174.902 176.000 0.083 0.000 0.913 172 Q CA -0.686 55.208 55.803 0.152 0.000 0.874 172 Q CB 1.328 30.203 28.738 0.229 0.000 1.384 172 Q HN 0.583 nan 8.270 nan 0.000 0.427 173 K N 2.266 122.694 120.400 0.047 0.000 3.156 173 K HA -0.281 4.039 4.320 0.000 0.000 0.266 173 K C 0.558 177.167 176.600 0.015 0.000 0.966 173 K CA 1.326 57.628 56.287 0.026 0.000 0.719 173 K CB -1.697 30.818 32.500 0.025 0.000 1.333 173 K HN 1.192 nan 8.250 nan 0.000 0.468 174 G N -0.345 108.459 108.800 0.007 0.000 2.253 174 G HA2 -0.303 3.657 3.960 0.000 0.000 0.251 174 G HA3 -0.303 3.657 3.960 0.000 0.000 0.251 174 G C -0.038 174.853 174.900 -0.016 0.000 0.998 174 G CA 0.261 45.355 45.100 -0.009 0.000 0.621 174 G HN 0.423 nan 8.290 nan 0.000 0.524 175 N N 1.542 120.248 118.700 0.010 0.000 2.420 175 N HA 0.315 5.055 4.740 0.000 0.000 0.249 175 N C -0.234 175.286 175.510 0.017 0.000 1.033 175 N CA -0.043 53.016 53.050 0.014 0.000 0.944 175 N CB 1.069 39.587 38.487 0.051 0.000 1.113 175 N HN 0.381 nan 8.380 nan 0.000 0.502 176 K N 2.962 123.325 120.400 -0.062 0.000 2.349 176 K HA 0.085 4.405 4.320 0.000 0.000 0.288 176 K C 0.436 176.960 176.600 -0.128 0.000 1.058 176 K CA -0.156 56.034 56.287 -0.162 0.000 0.953 176 K CB 0.418 32.800 32.500 -0.198 0.000 0.997 176 K HN 0.633 nan 8.250 nan 0.000 0.477 177 H N 0.403 119.427 119.070 -0.077 0.000 2.824 177 H HA 0.385 4.941 4.556 0.000 0.000 0.345 177 H C -0.970 174.332 175.328 -0.044 0.000 1.252 177 H CA -1.117 54.924 56.048 -0.012 0.000 1.246 177 H CB 0.870 30.695 29.762 0.104 0.000 1.908 177 H HN 0.462 nan 8.280 nan 0.000 0.601 178 W N 0.063 121.603 121.300 0.399 0.000 2.647 178 W HA 0.581 5.241 4.660 0.000 0.000 0.353 178 W C -0.381 176.371 176.519 0.389 0.000 1.080 178 W CA -0.871 56.674 57.345 0.332 0.000 1.208 178 W CB 1.665 31.266 29.460 0.235 0.000 1.396 178 W HN 0.309 nan 8.180 nan 0.000 0.573 179 I N 4.360 125.285 120.570 0.591 0.000 2.339 179 I HA 0.287 4.457 4.170 0.000 0.000 0.290 179 I C -0.576 175.766 176.117 0.376 0.000 0.994 179 I CA -0.809 60.735 61.300 0.406 0.000 1.191 179 I CB 0.597 38.778 38.000 0.303 0.000 1.343 179 I HN 0.065 nan 8.210 nan 0.000 0.458 180 I N 6.404 127.176 120.570 0.337 0.000 2.406 180 I HA 0.290 4.460 4.170 0.000 0.000 0.290 180 I C 0.036 176.268 176.117 0.193 0.000 0.999 180 I CA -0.721 60.716 61.300 0.228 0.000 1.124 180 I CB 1.827 39.902 38.000 0.124 0.000 1.289 180 I HN 0.562 nan 8.210 nan 0.000 0.441 181 K N 5.282 125.696 120.400 0.024 0.000 2.262 181 K HA 0.250 4.570 4.320 0.000 0.000 0.282 181 K C -0.447 175.942 176.600 -0.352 0.000 1.066 181 K CA -0.329 55.712 56.287 -0.410 0.000 0.901 181 K CB 0.743 33.128 32.500 -0.191 0.000 1.089 181 K HN 0.486 nan 8.250 nan 0.000 0.476 182 N N 0.968 119.412 118.700 -0.428 0.000 2.472 182 N HA 0.160 4.900 4.740 0.000 0.000 0.289 182 N C -0.732 174.533 175.510 -0.409 0.000 1.156 182 N CA -0.523 52.266 53.050 -0.436 0.000 0.940 182 N CB 1.615 39.739 38.487 -0.605 0.000 1.200 182 N HN 0.499 nan 8.380 nan 0.000 0.511 183 S N 0.596 116.007 115.700 -0.482 0.000 2.449 183 S HA 0.262 4.732 4.470 0.000 0.000 0.237 183 S C -0.253 174.197 174.600 -0.250 0.000 1.214 183 S CA -0.651 57.268 58.200 -0.468 0.000 1.226 183 S CB -0.529 62.240 63.200 -0.717 0.000 0.904 183 S HN 0.574 nan 8.310 nan 0.000 0.490 184 W N 1.552 122.661 121.300 -0.319 0.000 2.870 184 W HA 0.569 5.229 4.660 0.000 0.000 0.358 184 W C 1.002 177.459 176.519 -0.102 0.000 1.043 184 W CA -0.118 57.066 57.345 -0.268 0.000 1.692 184 W CB 0.114 29.294 29.460 -0.467 0.000 1.100 184 W HN 0.782 nan 8.180 nan 0.000 0.557 185 G N 0.595 109.468 108.800 0.122 0.000 2.539 185 G HA2 -0.193 3.767 3.960 0.000 0.000 0.686 185 G HA3 -0.193 3.767 3.960 0.000 0.000 0.686 185 G C 0.104 175.102 174.900 0.164 0.000 1.258 185 G CA -0.292 44.878 45.100 0.117 0.000 0.846 185 G HN -0.065 nan 8.290 nan 0.000 0.647 186 E N -0.224 120.050 120.200 0.124 0.000 2.338 186 E HA -0.039 4.311 4.350 0.000 0.000 0.197 186 E C 1.763 178.455 176.600 0.152 0.000 1.007 186 E CA 1.453 57.933 56.400 0.134 0.000 0.849 186 E CB -0.059 29.703 29.700 0.104 0.000 0.774 186 E HN 0.465 nan 8.360 nan 0.000 0.506 187 N N -0.540 118.256 118.700 0.160 0.000 2.295 187 N HA 0.025 4.765 4.740 0.000 0.000 0.221 187 N C -1.032 174.599 175.510 0.202 0.000 1.129 187 N CA -0.338 52.798 53.050 0.143 0.000 0.836 187 N CB 0.256 38.806 38.487 0.105 0.000 1.040 187 N HN 0.100 nan 8.380 nan 0.000 0.494 188 W N 0.372 121.732 121.300 0.099 0.000 2.627 188 W HA 0.491 5.151 4.660 0.000 0.000 0.339 188 W C 0.760 177.360 176.519 0.135 0.000 1.058 188 W CA 0.489 57.916 57.345 0.136 0.000 1.223 188 W CB 0.781 30.377 29.460 0.227 0.000 1.389 188 W HN 0.141 nan 8.180 nan 0.000 0.541 189 G N 3.515 111.581 108.800 -1.224 0.000 2.574 189 G HA2 -0.396 3.564 3.960 0.000 0.000 0.295 189 G HA3 -0.396 3.564 3.960 0.000 0.000 0.295 189 G C -0.144 174.599 174.900 -0.262 0.000 1.300 189 G CA 0.258 44.791 45.100 -0.945 0.000 0.944 189 G HN 0.850 nan 8.290 nan 0.000 0.551 190 N N 1.775 120.465 118.700 -0.018 0.000 2.448 190 N HA 0.225 4.966 4.740 0.000 0.000 0.250 190 N C 0.572 176.178 175.510 0.159 0.000 1.136 190 N CA 0.477 53.558 53.050 0.051 0.000 0.953 190 N CB -0.469 38.069 38.487 0.086 0.000 1.251 190 N HN 0.640 nan 8.380 nan 0.000 0.502 191 K N 2.148 122.625 120.400 0.128 0.000 3.035 191 K HA -0.229 4.092 4.320 0.000 0.000 0.262 191 K C 0.675 177.449 176.600 0.290 0.000 1.024 191 K CA 0.678 57.080 56.287 0.191 0.000 0.748 191 K CB -1.746 30.861 32.500 0.178 0.000 1.247 191 K HN 0.850 nan 8.250 nan 0.000 0.482 192 G N -1.521 107.439 108.800 0.266 0.000 2.157 192 G HA2 -0.333 3.627 3.960 0.000 0.000 0.248 192 G HA3 -0.333 3.627 3.960 0.000 0.000 0.248 192 G C -0.316 174.645 174.900 0.103 0.000 0.979 192 G CA 0.499 45.742 45.100 0.239 0.000 0.650 192 G HN 0.332 nan 8.290 nan 0.000 0.529 193 Y N -0.951 119.489 120.300 0.233 0.000 2.562 193 Y HA 0.784 5.335 4.550 0.000 0.000 0.343 193 Y C 0.258 176.218 175.900 0.099 0.000 1.025 193 Y CA -1.119 57.089 58.100 0.179 0.000 1.082 193 Y CB 1.940 40.467 38.460 0.111 0.000 1.264 193 Y HN 0.237 nan 8.280 nan 0.000 0.478 194 I N 2.735 123.387 120.570 0.136 0.000 2.533 194 I HA 0.380 4.550 4.170 0.000 0.000 0.290 194 I C -1.349 174.690 176.117 -0.130 0.000 1.056 194 I CA -0.725 60.352 61.300 -0.373 0.000 1.057 194 I CB 1.265 38.902 38.000 -0.604 0.000 1.240 194 I HN 0.568 nan 8.210 nan 0.000 0.423 195 L N 8.125 129.270 121.223 -0.131 0.000 2.719 195 L HA 0.349 4.689 4.340 0.000 0.000 0.236 195 L C 0.232 177.186 176.870 0.139 0.000 1.285 195 L CA -0.235 54.597 54.840 -0.014 0.000 1.222 195 L CB -0.448 41.468 42.059 -0.237 0.000 1.493 195 L HN 0.637 nan 8.230 nan 0.000 0.415 196 M N 0.996 120.726 119.600 0.216 0.000 2.243 196 M HA 0.090 4.570 4.480 0.000 0.000 0.309 196 M C 0.996 177.574 176.300 0.464 0.000 1.050 196 M CA 0.234 55.761 55.300 0.378 0.000 1.139 196 M CB 0.371 33.194 32.600 0.371 0.000 1.457 196 M HN 0.472 nan 8.290 nan 0.000 0.440 197 A N 2.434 125.535 122.820 0.469 0.000 2.407 197 A HA 0.447 4.767 4.320 0.000 0.000 0.248 197 A C -0.068 177.756 177.584 0.399 0.000 1.082 197 A CA -0.153 52.107 52.037 0.371 0.000 0.785 197 A CB 0.340 19.555 19.000 0.359 0.000 1.020 197 A HN 0.878 nan 8.150 nan 0.000 0.489 198 R N 1.511 122.109 120.500 0.163 0.000 2.744 198 R HA 0.441 4.782 4.340 0.000 0.000 0.279 198 R C 0.217 176.504 176.300 -0.022 0.000 0.977 198 R CA -0.334 55.759 56.100 -0.013 0.000 0.906 198 R CB 0.742 30.620 30.300 -0.703 0.000 1.197 198 R HN 0.929 nan 8.270 nan 0.000 0.463 199 N N 0.909 119.633 118.700 0.041 0.000 2.366 199 N HA -0.170 4.571 4.740 0.000 0.000 0.211 199 N C -0.747 174.804 175.510 0.069 0.000 1.174 199 N CA 1.546 54.609 53.050 0.021 0.000 2.731 199 N CB -0.772 37.679 38.487 -0.059 0.000 0.831 199 N HN 0.633 nan 8.380 nan 0.000 0.452 200 K N 3.362 123.809 120.400 0.079 0.000 2.609 200 K HA -0.030 4.291 4.320 0.000 0.000 0.216 200 K C -0.035 176.680 176.600 0.192 0.000 0.994 200 K CA 0.372 56.726 56.287 0.112 0.000 1.191 200 K CB -1.690 30.872 32.500 0.104 0.000 1.056 200 K HN 0.376 nan 8.250 nan 0.000 0.253 201 N N 1.449 120.232 118.700 0.138 0.000 2.688 201 N HA -0.239 4.501 4.740 0.000 0.000 0.258 201 N C -0.226 175.371 175.510 0.145 0.000 1.016 201 N CA 0.763 53.891 53.050 0.129 0.000 0.747 201 N CB -1.269 37.288 38.487 0.117 0.000 0.895 201 N HN 0.515 nan 8.380 nan 0.000 0.543 202 N N -1.766 117.031 118.700 0.163 0.000 2.727 202 N HA -0.231 4.509 4.740 0.000 0.000 0.249 202 N C 0.060 175.672 175.510 0.171 0.000 1.048 202 N CA 1.025 54.173 53.050 0.163 0.000 0.714 202 N CB -0.941 37.612 38.487 0.111 0.000 0.959 202 N HN 0.741 nan 8.380 nan 0.000 0.544 203 A N -0.219 122.739 122.820 0.230 0.000 2.616 203 A HA 0.180 4.500 4.320 0.000 0.000 0.234 203 A C 1.911 179.609 177.584 0.189 0.000 1.024 203 A CA 0.791 52.974 52.037 0.243 0.000 0.758 203 A CB -0.348 18.837 19.000 0.308 0.000 0.939 203 A HN 1.281 nan 8.150 nan 0.000 0.510 204 c N 0.337 119.022 118.600 0.142 0.000 4.238 204 c HA -0.182 4.388 4.570 0.000 0.000 0.287 204 c C 1.725 175.847 174.090 0.053 0.000 1.546 204 c CA 1.152 57.543 56.329 0.103 0.000 1.989 204 c CB -2.236 40.362 42.510 0.147 0.000 1.527 204 c HN 2.913 nan 8.230 nan 0.000 0.764 205 G N -0.378 108.457 108.800 0.059 0.000 2.225 205 G HA2 -0.319 3.641 3.960 0.000 0.000 0.264 205 G HA3 -0.319 3.641 3.960 0.000 0.000 0.264 205 G C 0.449 175.351 174.900 0.003 0.000 1.060 205 G CA 0.489 45.608 45.100 0.030 0.000 0.833 205 G HN 1.076 nan 8.290 nan 0.000 0.498 206 I N -0.622 119.952 120.570 0.005 0.000 2.315 206 I HA 0.185 4.355 4.170 0.000 0.000 0.248 206 I C 2.294 178.342 176.117 -0.115 0.000 1.117 206 I CA 1.876 63.128 61.300 -0.079 0.000 1.404 206 I CB 0.041 37.958 38.000 -0.138 0.000 1.071 206 I HN 0.423 nan 8.210 nan 0.000 0.419 207 A N 0.237 123.028 122.820 -0.048 0.000 2.411 207 A HA 0.151 4.471 4.320 0.000 0.000 0.251 207 A C 1.154 178.735 177.584 -0.005 0.000 1.317 207 A CA -0.062 51.956 52.037 -0.032 0.000 0.904 207 A CB -0.571 18.451 19.000 0.037 0.000 0.993 207 A HN 0.456 nan 8.150 nan 0.000 0.504 208 N N -0.792 117.901 118.700 -0.012 0.000 2.415 208 N HA 0.085 4.825 4.740 0.000 0.000 0.174 208 N C 0.268 175.770 175.510 -0.014 0.000 1.048 208 N CA 0.552 53.599 53.050 -0.005 0.000 0.895 208 N CB 0.322 38.809 38.487 -0.000 0.000 1.036 208 N HN 0.357 nan 8.380 nan 0.000 0.449 209 L N 0.420 121.628 121.223 -0.024 0.000 3.255 209 L HA 0.523 4.863 4.340 0.000 0.000 0.293 209 L C -0.588 176.266 176.870 -0.026 0.000 1.302 209 L CA -0.528 54.298 54.840 -0.024 0.000 0.977 209 L CB -0.117 41.936 42.059 -0.010 0.000 1.390 209 L HN -0.121 nan 8.230 nan 0.000 0.588 210 A N 0.240 123.050 122.820 -0.017 0.000 2.310 210 A HA 0.856 5.176 4.320 0.000 0.000 0.299 210 A C -0.073 177.535 177.584 0.041 0.000 1.147 210 A CA 0.229 52.270 52.037 0.006 0.000 0.818 210 A CB 0.660 19.659 19.000 -0.002 0.000 1.096 210 A HN 0.526 nan 8.150 nan 0.000 0.495 211 S N 0.654 116.412 115.700 0.096 0.000 2.542 211 S HA 0.732 5.202 4.470 0.000 0.000 0.276 211 S C -0.755 173.972 174.600 0.212 0.000 1.148 211 S CA -0.758 57.487 58.200 0.075 0.000 0.886 211 S CB 0.533 63.756 63.200 0.037 0.000 1.109 211 S HN 1.452 nan 8.310 nan 0.000 0.458 212 F N 0.095 120.093 119.950 0.080 0.000 2.556 212 F HA 0.974 5.501 4.527 0.000 0.000 0.327 212 F C -2.922 172.682 175.800 -0.327 0.000 1.059 212 F CA -2.770 55.178 58.000 -0.086 0.000 0.953 212 F CB 1.206 40.164 39.000 -0.069 0.000 1.227 212 F HN 0.415 nan 8.300 nan 0.000 0.478 213 P HA 0.291 nan 4.420 nan 0.000 0.290 213 P C -1.703 175.525 177.300 -0.120 0.000 1.275 213 P CA -0.669 62.090 63.100 -0.570 0.000 0.841 213 P CB 2.014 33.186 31.700 -0.881 0.000 1.042 214 K N 2.542 122.881 120.400 -0.102 0.000 2.234 214 K HA 0.487 4.807 4.320 0.000 0.000 0.277 214 K C 0.163 176.747 176.600 -0.026 0.000 1.038 214 K CA -0.468 55.810 56.287 -0.015 0.000 0.888 214 K CB 1.335 33.816 32.500 -0.032 0.000 1.091 214 K HN 0.512 nan 8.250 nan 0.000 0.467 215 M N 0.000 119.600 119.600 -0.000 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.301 55.300 0.001 0.000 0.988 215 M CB 0.000 32.606 32.600 0.010 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411