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 3dqa_1_A DATA FIRST_RESID -2 DATA SEQUENCE DPMVSKGEEL FTGVVPILVE LDGDVNGHKF SVSGEGEGDA TYGKLTLKFI DATA SEQUENCE CTTGKLPVPW PTLVTTFXXX LMCFARYPDH MKQHDFFKSA MPEGYVQERT DATA SEQUENCE IFFKDDGNYK TRAEVKFEGD TLVNRIELKG IDFKEDGNIL GHKLEYNYNS DATA SEQUENCE HNVYIMADKQ KNGIKVNFKI RHNIEDGSVQ LADHYQQNTP IGDGPVLLPD DATA SEQUENCE NHYLSYQSAL SKDPNEKRDH MVLLEFVTAA GIT 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 -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.282 176.300 -0.030 0.000 2.045 -2 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 -2 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 -1 P HA -0.071 nan 4.420 nan 0.000 0.228 -1 P C 1.440 178.722 177.300 -0.030 0.000 1.151 -1 P CA 0.398 63.482 63.100 -0.026 0.000 0.770 -1 P CB 0.206 31.893 31.700 -0.022 0.000 0.786 0 M N 0.062 119.640 119.600 -0.036 0.000 2.098 0 M HA -0.075 4.404 4.480 -0.003 0.000 0.262 0 M C 1.942 178.212 176.300 -0.051 0.000 1.072 0 M CA 1.651 56.925 55.300 -0.044 0.000 1.133 0 M CB -1.376 31.194 32.600 -0.050 0.000 1.344 0 M HN -0.294 nan 8.290 nan 0.000 0.414 1 V N -0.345 119.535 119.914 -0.058 0.000 2.324 1 V HA -0.311 3.807 4.120 -0.003 0.000 0.250 1 V C 2.579 178.652 176.094 -0.034 0.000 1.060 1 V CA 2.128 64.392 62.300 -0.059 0.000 1.042 1 V CB -1.295 30.488 31.823 -0.068 0.000 0.650 1 V HN 0.686 nan 8.190 nan 0.000 0.450 2 S N -0.727 114.956 115.700 -0.028 0.000 2.368 2 S HA -0.336 4.133 4.470 -0.003 0.000 0.226 2 S C 2.145 176.736 174.600 -0.015 0.000 1.044 2 S CA 2.493 60.681 58.200 -0.019 0.000 1.062 2 S CB -0.318 62.869 63.200 -0.022 0.000 0.931 2 S HN 0.680 nan 8.310 nan 0.000 0.440 3 K N -0.043 120.345 120.400 -0.021 0.000 1.985 3 K HA -0.071 4.247 4.320 -0.003 0.000 0.210 3 K C 2.208 178.807 176.600 -0.002 0.000 1.047 3 K CA 1.618 57.891 56.287 -0.024 0.000 0.932 3 K CB -0.960 31.523 32.500 -0.028 0.000 0.716 3 K HN 0.416 nan 8.250 nan 0.000 0.439 4 G N 0.810 109.630 108.800 0.033 0.000 2.402 4 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.216 4 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.216 4 G C 1.316 176.354 174.900 0.229 0.000 1.162 4 G CA 0.744 45.929 45.100 0.142 0.000 0.777 4 G HN 0.512 nan 8.290 nan 0.000 0.539 5 E N 0.337 120.603 120.200 0.110 0.000 2.055 5 E HA -0.235 4.113 4.350 -0.003 0.000 0.209 5 E C 2.280 178.943 176.600 0.105 0.000 1.036 5 E CA 1.533 57.993 56.400 0.101 0.000 0.849 5 E CB -0.164 29.555 29.700 0.032 0.000 0.767 5 E HN 0.546 nan 8.360 nan 0.000 0.461 6 E N -0.250 119.970 120.200 0.033 0.000 2.401 6 E HA -0.148 4.201 4.350 -0.003 0.000 0.199 6 E C 1.904 178.456 176.600 -0.080 0.000 1.023 6 E CA 0.256 56.646 56.400 -0.016 0.000 0.859 6 E CB 0.073 29.748 29.700 -0.041 0.000 0.780 6 E HN 0.317 nan 8.360 nan 0.000 0.523 7 L N -1.025 120.131 121.223 -0.112 0.000 2.375 7 L HA 0.024 4.362 4.340 -0.003 0.000 0.215 7 L C 0.915 177.503 176.870 -0.470 0.000 1.108 7 L CA 0.433 55.034 54.840 -0.399 0.000 0.830 7 L CB 0.289 42.015 42.059 -0.555 0.000 0.959 7 L HN 0.112 nan 8.230 nan 0.000 0.457 8 F N -1.742 118.243 119.950 0.058 0.000 2.683 8 F HA 0.061 4.587 4.527 -0.001 0.000 0.306 8 F C 2.143 178.014 175.800 0.119 0.000 1.102 8 F CA 0.113 58.187 58.000 0.123 0.000 1.244 8 F CB -0.063 38.979 39.000 0.071 0.000 1.029 8 F HN -0.037 nan 8.300 nan 0.000 0.545 9 T N -2.582 112.081 114.554 0.181 0.000 2.951 9 T HA 0.175 4.524 4.350 -0.003 0.000 0.268 9 T C 1.330 176.112 174.700 0.136 0.000 1.073 9 T CA 0.966 63.145 62.100 0.131 0.000 1.134 9 T CB -0.277 68.633 68.868 0.070 0.000 0.884 9 T HN 0.203 nan 8.240 nan 0.000 0.479 10 G N 0.497 109.382 108.800 0.143 0.000 3.119 10 G HA2 0.567 4.525 3.960 -0.003 0.000 0.206 10 G HA3 0.567 4.525 3.960 -0.003 0.000 0.206 10 G C -1.088 173.918 174.900 0.178 0.000 1.313 10 G CA -0.719 44.466 45.100 0.141 0.000 1.010 10 G HN 0.235 nan 8.290 nan 0.000 0.578 11 V N 0.290 120.285 119.914 0.134 0.000 2.498 11 V HA 0.390 4.508 4.120 -0.003 0.000 0.279 11 V C -0.138 176.027 176.094 0.119 0.000 1.048 11 V CA -0.355 62.016 62.300 0.118 0.000 0.967 11 V CB 1.140 33.000 31.823 0.062 0.000 0.988 11 V HN 0.349 nan 8.190 nan 0.000 0.473 12 V N 7.915 127.923 119.914 0.157 0.000 2.384 12 V HA 0.381 4.500 4.120 -0.003 0.000 0.287 12 V C -2.154 173.995 176.094 0.092 0.000 1.020 12 V CA -1.909 60.517 62.300 0.209 0.000 0.850 12 V CB 1.903 34.011 31.823 0.476 0.000 0.987 12 V HN 0.750 nan 8.190 nan 0.000 0.436 13 P HA 0.352 nan 4.420 nan 0.000 0.271 13 P C -0.787 176.523 177.300 0.017 0.000 1.218 13 P CA 0.092 63.199 63.100 0.011 0.000 0.780 13 P CB 0.997 32.709 31.700 0.019 0.000 0.901 14 I N 1.867 122.411 120.570 -0.043 0.000 2.608 14 I HA 0.401 4.570 4.170 -0.003 0.000 0.295 14 I C -0.459 175.634 176.117 -0.041 0.000 1.049 14 I CA -1.044 60.240 61.300 -0.028 0.000 1.063 14 I CB 2.129 40.083 38.000 -0.076 0.000 1.248 14 I HN 0.127 nan 8.210 nan 0.000 0.424 15 L N 6.294 127.512 121.223 -0.008 0.000 2.362 15 L HA 0.677 5.015 4.340 -0.003 0.000 0.275 15 L C -0.967 175.929 176.870 0.043 0.000 0.998 15 L CA -0.496 54.341 54.840 -0.005 0.000 0.820 15 L CB 2.004 44.066 42.059 0.006 0.000 1.270 15 L HN 0.276 nan 8.230 nan 0.000 0.415 16 V N 3.613 123.566 119.914 0.064 0.000 2.604 16 V HA 0.653 4.772 4.120 -0.003 0.000 0.305 16 V C -0.867 175.336 176.094 0.183 0.000 1.043 16 V CA -0.716 61.691 62.300 0.179 0.000 0.888 16 V CB 1.954 33.986 31.823 0.349 0.000 0.995 16 V HN 0.648 nan 8.190 nan 0.000 0.429 17 E N 4.214 124.531 120.200 0.195 0.000 2.246 17 E HA 0.544 4.893 4.350 -0.003 0.000 0.266 17 E C -1.316 175.408 176.600 0.206 0.000 0.880 17 E CA -0.480 56.026 56.400 0.175 0.000 0.762 17 E CB 3.149 32.913 29.700 0.107 0.000 1.180 17 E HN 0.592 nan 8.360 nan 0.000 0.416 18 L N 2.504 123.873 121.223 0.243 0.000 2.381 18 L HA 0.461 4.800 4.340 -0.003 0.000 0.274 18 L C -1.204 175.705 176.870 0.065 0.000 0.988 18 L CA -0.580 54.379 54.840 0.199 0.000 0.824 18 L CB 1.396 43.682 42.059 0.377 0.000 1.263 18 L HN 0.219 nan 8.230 nan 0.000 0.410 19 D N 3.869 124.240 120.400 -0.048 0.000 2.303 19 D HA 0.611 5.249 4.640 -0.003 0.000 0.236 19 D C -0.282 175.798 176.300 -0.367 0.000 1.068 19 D CA 0.052 53.949 54.000 -0.172 0.000 0.830 19 D CB 2.136 42.869 40.800 -0.112 0.000 1.109 19 D HN 0.703 nan 8.370 nan 0.000 0.496 20 G N 0.927 109.272 108.800 -0.758 0.000 2.524 20 G HA2 0.484 4.443 3.960 -0.003 0.000 0.310 20 G HA3 0.484 4.443 3.960 -0.003 0.000 0.310 20 G C -1.372 172.933 174.900 -0.991 0.000 1.279 20 G CA -0.520 43.845 45.100 -1.224 0.000 0.974 20 G HN 0.289 nan 8.290 nan 0.000 0.484 21 D N 1.084 121.173 120.400 -0.519 0.000 2.478 21 D HA 0.330 4.968 4.640 -0.003 0.000 0.240 21 D C -1.228 175.054 176.300 -0.029 0.000 1.364 21 D CA -0.274 53.607 54.000 -0.198 0.000 0.987 21 D CB 1.824 42.545 40.800 -0.132 0.000 1.328 21 D HN 0.184 nan 8.370 nan 0.000 0.584 22 V N 4.513 124.507 119.914 0.134 0.000 2.350 22 V HA 0.319 4.437 4.120 -0.003 0.000 0.285 22 V C 0.356 176.593 176.094 0.238 0.000 1.014 22 V CA -0.780 61.624 62.300 0.173 0.000 0.831 22 V CB 1.003 32.859 31.823 0.054 0.000 1.000 22 V HN 0.671 nan 8.190 nan 0.000 0.433 23 N N 3.930 122.773 118.700 0.239 0.000 2.708 23 N HA -0.211 4.528 4.740 -0.003 0.000 0.249 23 N C 1.187 176.725 175.510 0.048 0.000 1.097 23 N CA 1.704 54.873 53.050 0.199 0.000 0.710 23 N CB -1.084 37.583 38.487 0.300 0.000 1.032 23 N HN 1.473 nan 8.380 nan 0.000 0.551 24 G N -1.473 107.335 108.800 0.013 0.000 2.155 24 G HA2 -0.353 3.606 3.960 -0.003 0.000 0.257 24 G HA3 -0.353 3.606 3.960 -0.003 0.000 0.257 24 G C -0.285 174.529 174.900 -0.143 0.000 0.983 24 G CA 0.468 45.523 45.100 -0.074 0.000 0.676 24 G HN 0.717 nan 8.290 nan 0.000 0.528 25 H N 1.277 120.377 119.070 0.050 0.000 2.846 25 H HA 0.286 4.841 4.556 -0.002 0.000 0.278 25 H C 0.680 176.092 175.328 0.141 0.000 1.117 25 H CA 0.236 56.332 56.048 0.079 0.000 1.406 25 H CB 0.502 30.302 29.762 0.063 0.000 1.445 25 H HN 0.381 nan 8.280 nan 0.000 0.469 26 K N 3.611 124.108 120.400 0.162 0.000 2.098 26 K HA 0.459 4.777 4.320 -0.003 0.000 0.261 26 K C -0.455 176.251 176.600 0.177 0.000 0.987 26 K CA -0.531 55.783 56.287 0.045 0.000 0.916 26 K CB 1.372 33.857 32.500 -0.024 0.000 1.039 26 K HN 0.399 nan 8.250 nan 0.000 0.455 27 F N -2.721 117.217 119.950 -0.020 0.000 2.725 27 F HA 0.440 4.966 4.527 -0.003 0.000 0.309 27 F C -1.261 174.538 175.800 -0.002 0.000 1.132 27 F CA -1.022 56.968 58.000 -0.017 0.000 0.957 27 F CB 1.206 40.173 39.000 -0.054 0.000 1.286 27 F HN 0.240 nan 8.300 nan 0.000 0.440 28 S N 1.328 117.140 115.700 0.187 0.000 2.500 28 S HA 0.851 5.320 4.470 -0.003 0.000 0.301 28 S C -1.164 173.605 174.600 0.281 0.000 1.092 28 S CA -0.792 57.498 58.200 0.151 0.000 1.030 28 S CB 2.029 65.283 63.200 0.091 0.000 1.031 28 S HN 0.630 nan 8.310 nan 0.000 0.483 29 V N 2.062 122.165 119.914 0.316 0.000 2.656 29 V HA 0.592 4.711 4.120 -0.003 0.000 0.307 29 V C -0.297 175.971 176.094 0.290 0.000 1.051 29 V CA -0.648 61.879 62.300 0.378 0.000 0.893 29 V CB 2.186 34.349 31.823 0.566 0.000 0.999 29 V HN 0.866 nan 8.190 nan 0.000 0.426 30 S N 1.978 117.817 115.700 0.232 0.000 2.472 30 S HA 0.836 5.305 4.470 -0.003 0.000 0.303 30 S C 0.192 174.846 174.600 0.090 0.000 1.099 30 S CA -0.432 57.855 58.200 0.146 0.000 1.077 30 S CB 1.757 65.009 63.200 0.086 0.000 1.031 30 S HN 1.129 nan 8.310 nan 0.000 0.487 31 G N 1.444 110.249 108.800 0.008 0.000 2.519 31 G HA2 0.714 4.673 3.960 -0.003 0.000 0.307 31 G HA3 0.714 4.673 3.960 -0.003 0.000 0.307 31 G C -1.530 173.208 174.900 -0.269 0.000 1.266 31 G CA -0.689 44.222 45.100 -0.316 0.000 0.970 31 G HN 0.596 nan 8.290 nan 0.000 0.481 32 E N -0.635 119.342 120.200 -0.372 0.000 2.356 32 E HA 0.686 5.034 4.350 -0.003 0.000 0.275 32 E C -0.082 176.342 176.600 -0.293 0.000 0.904 32 E CA -0.740 55.513 56.400 -0.245 0.000 0.757 32 E CB 2.713 32.314 29.700 -0.165 0.000 1.232 32 E HN 0.964 nan 8.360 nan 0.000 0.442 33 G N 1.369 110.038 108.800 -0.218 0.000 2.392 33 G HA2 0.344 4.302 3.960 -0.003 0.000 0.260 33 G HA3 0.344 4.302 3.960 -0.003 0.000 0.260 33 G C -1.725 173.064 174.900 -0.186 0.000 1.226 33 G CA -0.608 44.362 45.100 -0.216 0.000 0.913 33 G HN 0.589 nan 8.290 nan 0.000 0.483 34 E N -1.193 118.871 120.200 -0.226 0.000 2.375 34 E HA 0.586 4.934 4.350 -0.003 0.000 0.280 34 E C -0.564 175.805 176.600 -0.384 0.000 0.972 34 E CA -0.840 55.419 56.400 -0.236 0.000 0.782 34 E CB 1.745 31.362 29.700 -0.139 0.000 1.229 34 E HN 1.225 nan 8.360 nan 0.000 0.439 35 G N 0.649 109.094 108.800 -0.591 0.000 2.482 35 G HA2 0.497 4.456 3.960 -0.003 0.000 0.317 35 G HA3 0.497 4.456 3.960 -0.003 0.000 0.317 35 G C -1.470 173.305 174.900 -0.207 0.000 1.241 35 G CA -0.467 44.106 45.100 -0.878 0.000 0.967 35 G HN 0.456 nan 8.290 nan 0.000 0.482 36 D N 0.912 121.331 120.400 0.032 0.000 2.346 36 D HA 0.454 5.092 4.640 -0.003 0.000 0.255 36 D C 1.042 177.532 176.300 0.317 0.000 1.276 36 D CA -0.128 54.023 54.000 0.252 0.000 0.941 36 D CB 1.297 42.243 40.800 0.243 0.000 1.199 36 D HN 0.361 nan 8.370 nan 0.000 0.537 37 A N 2.235 125.311 122.820 0.427 0.000 2.015 37 A HA -0.094 4.224 4.320 -0.003 0.000 0.219 37 A C 1.959 179.615 177.584 0.119 0.000 1.163 37 A CA 1.497 53.716 52.037 0.303 0.000 0.646 37 A CB -0.367 18.780 19.000 0.244 0.000 0.806 37 A HN 0.544 nan 8.150 nan 0.000 0.448 38 T N -0.920 113.660 114.554 0.043 0.000 2.737 38 T HA -0.195 4.153 4.350 -0.003 0.000 0.269 38 T C 1.068 175.472 174.700 -0.493 0.000 1.040 38 T CA 1.977 63.910 62.100 -0.279 0.000 1.142 38 T CB -0.438 68.150 68.868 -0.466 0.000 0.861 38 T HN 0.695 nan 8.240 nan 0.000 0.456 39 Y N -0.078 120.296 120.300 0.123 0.000 2.507 39 Y HA 0.463 5.011 4.550 -0.005 0.000 0.254 39 Y C 1.710 177.712 175.900 0.171 0.000 1.171 39 Y CA -0.572 57.611 58.100 0.138 0.000 1.238 39 Y CB -0.092 38.462 38.460 0.157 0.000 1.148 39 Y HN 0.235 nan 8.280 nan 0.000 0.525 40 G N 1.478 110.393 108.800 0.190 0.000 2.249 40 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.273 40 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.273 40 G C 0.092 175.051 174.900 0.099 0.000 1.036 40 G CA 0.528 45.707 45.100 0.132 0.000 0.824 40 G HN 0.388 nan 8.290 nan 0.000 0.504 41 K N -0.331 120.118 120.400 0.082 0.000 2.235 41 K HA 0.727 5.045 4.320 -0.003 0.000 0.266 41 K C -0.393 176.061 176.600 -0.244 0.000 0.980 41 K CA -0.946 55.234 56.287 -0.178 0.000 0.849 41 K CB 0.619 33.112 32.500 -0.011 0.000 1.098 41 K HN 0.052 nan 8.250 nan 0.000 0.445 42 L N 2.854 123.861 121.223 -0.361 0.000 2.381 42 L HA 0.493 4.832 4.340 -0.003 0.000 0.268 42 L C -0.702 175.996 176.870 -0.287 0.000 0.997 42 L CA -0.474 54.181 54.840 -0.308 0.000 0.818 42 L CB 2.296 44.226 42.059 -0.214 0.000 1.310 42 L HN 0.636 nan 8.230 nan 0.000 0.416 43 T N 3.767 118.172 114.554 -0.248 0.000 2.847 43 T HA 0.820 5.168 4.350 -0.003 0.000 0.291 43 T C -0.657 173.912 174.700 -0.219 0.000 0.998 43 T CA -0.339 61.639 62.100 -0.203 0.000 0.967 43 T CB 0.727 69.489 68.868 -0.176 0.000 0.954 43 T HN 0.285 nan 8.240 nan 0.000 0.441 44 L N 2.552 123.640 121.223 -0.225 0.000 2.422 44 L HA 0.642 4.980 4.340 -0.003 0.000 0.264 44 L C -0.428 176.147 176.870 -0.491 0.000 0.984 44 L CA -0.946 53.650 54.840 -0.408 0.000 0.819 44 L CB 2.624 44.410 42.059 -0.455 0.000 1.330 44 L HN 0.371 nan 8.230 nan 0.000 0.410 45 K N 2.107 122.135 120.400 -0.620 0.000 2.376 45 K HA 0.655 4.974 4.320 -0.003 0.000 0.257 45 K C -1.746 174.420 176.600 -0.723 0.000 0.939 45 K CA -0.430 55.550 56.287 -0.510 0.000 0.809 45 K CB 1.231 33.573 32.500 -0.262 0.000 1.121 45 K HN 0.324 nan 8.250 nan 0.000 0.425 46 F N 4.358 124.166 119.950 -0.237 0.000 2.480 46 F HA 0.532 5.057 4.527 -0.004 0.000 0.329 46 F C 0.077 175.810 175.800 -0.112 0.000 1.091 46 F CA -0.800 57.051 58.000 -0.248 0.000 0.972 46 F CB 1.417 40.155 39.000 -0.437 0.000 1.150 46 F HN 0.226 nan 8.300 nan 0.000 0.467 47 I N 2.184 122.893 120.570 0.233 0.000 2.533 47 I HA 0.226 4.395 4.170 -0.003 0.000 0.290 47 I C -0.995 175.369 176.117 0.412 0.000 1.056 47 I CA -0.743 60.721 61.300 0.273 0.000 1.057 47 I CB 1.935 40.008 38.000 0.121 0.000 1.240 47 I HN 0.564 nan 8.210 nan 0.000 0.423 48 C N 5.246 124.856 119.300 0.516 0.000 2.442 48 C HA 0.177 4.635 4.460 -0.003 0.000 0.362 48 C C 1.863 176.999 174.990 0.242 0.000 1.242 48 C CA -0.025 59.218 59.018 0.374 0.000 1.741 48 C CB -0.716 27.193 27.740 0.282 0.000 2.378 48 C HN 0.972 nan 8.230 nan 0.000 0.549 49 T N 0.740 115.416 114.554 0.203 0.000 3.088 49 T HA -0.071 4.277 4.350 -0.003 0.000 0.259 49 T C 1.184 175.954 174.700 0.116 0.000 1.122 49 T CA 1.302 63.485 62.100 0.138 0.000 1.095 49 T CB -0.366 68.571 68.868 0.116 0.000 0.930 49 T HN 0.832 nan 8.240 nan 0.000 0.508 50 T N -2.061 112.573 114.554 0.133 0.000 3.105 50 T HA 0.612 4.960 4.350 -0.003 0.000 0.253 50 T C 1.353 176.112 174.700 0.098 0.000 1.047 50 T CA 0.130 62.297 62.100 0.111 0.000 0.944 50 T CB -0.038 68.908 68.868 0.131 0.000 1.016 50 T HN 0.845 nan 8.240 nan 0.000 0.544 51 G N 1.886 110.746 108.800 0.099 0.000 2.846 51 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.225 51 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.225 51 G C -0.641 174.304 174.900 0.075 0.000 1.285 51 G CA -0.406 44.742 45.100 0.079 0.000 1.055 51 G HN 0.666 nan 8.290 nan 0.000 0.579 52 K N 0.612 121.034 120.400 0.036 0.000 2.322 52 K HA 0.583 4.901 4.320 -0.003 0.000 0.283 52 K C 0.101 176.655 176.600 -0.077 0.000 1.042 52 K CA -0.573 55.709 56.287 -0.008 0.000 0.958 52 K CB 0.840 33.318 32.500 -0.037 0.000 0.984 52 K HN 0.608 nan 8.250 nan 0.000 0.473 53 L N 8.064 129.185 121.223 -0.170 0.000 2.418 53 L HA 0.211 4.549 4.340 -0.003 0.000 0.274 53 L C -1.833 174.806 176.870 -0.386 0.000 1.135 53 L CA -1.270 53.288 54.840 -0.471 0.000 0.870 53 L CB 0.898 42.426 42.059 -0.885 0.000 1.154 53 L HN 0.698 nan 8.230 nan 0.000 0.462 54 P HA 0.029 nan 4.420 nan 0.000 0.253 54 P C -0.484 176.475 177.300 -0.569 0.000 1.260 54 P CA 0.390 63.277 63.100 -0.354 0.000 0.800 54 P CB 0.059 31.566 31.700 -0.322 0.000 1.162 55 V N -5.110 114.384 119.914 -0.700 0.000 3.130 55 V HA 0.723 4.841 4.120 -0.003 0.000 0.310 55 V C -3.206 172.528 176.094 -0.601 0.000 1.158 55 V CA -3.355 58.492 62.300 -0.756 0.000 1.029 55 V CB 1.496 32.935 31.823 -0.640 0.000 1.057 55 V HN -0.351 nan 8.190 nan 0.000 0.436 56 P HA 0.232 nan 4.420 nan 0.000 0.271 56 P C -0.126 177.116 177.300 -0.097 0.000 1.216 56 P CA 0.165 63.168 63.100 -0.161 0.000 0.771 56 P CB 0.426 32.055 31.700 -0.119 0.000 0.864 57 W N 4.221 125.572 121.300 0.085 0.000 2.321 57 W HA -0.145 4.513 4.660 -0.004 0.000 0.306 57 W C -0.689 175.903 176.519 0.121 0.000 1.217 57 W CA 1.463 58.894 57.345 0.143 0.000 1.257 57 W CB -2.418 27.216 29.460 0.291 0.000 1.145 57 W HN 0.544 nan 8.180 nan 0.000 0.509 58 P HA -0.206 nan 4.420 nan 0.000 0.218 58 P C 1.621 179.083 177.300 0.270 0.000 1.148 58 P CA 2.889 66.174 63.100 0.308 0.000 0.822 58 P CB -0.507 31.316 31.700 0.205 0.000 0.784 59 T N -3.545 111.034 114.554 0.042 0.000 3.007 59 T HA -0.041 4.307 4.350 -0.003 0.000 0.270 59 T C 1.488 176.408 174.700 0.366 0.000 1.107 59 T CA 0.897 63.101 62.100 0.173 0.000 1.118 59 T CB -0.996 67.911 68.868 0.065 0.000 0.889 59 T HN 0.082 nan 8.240 nan 0.000 0.506 60 L N 0.373 121.701 121.223 0.175 0.000 2.585 60 L HA 0.243 4.581 4.340 -0.003 0.000 0.226 60 L C 2.466 179.265 176.870 -0.118 0.000 1.113 60 L CA -0.170 54.609 54.840 -0.100 0.000 0.876 60 L CB -0.173 41.629 42.059 -0.429 0.000 1.072 60 L HN 0.091 nan 8.230 nan 0.000 0.468 61 V N 0.712 120.704 119.914 0.130 0.000 2.250 61 V HA -0.367 3.751 4.120 -0.003 0.000 0.250 61 V C 2.800 178.916 176.094 0.036 0.000 1.060 61 V CA 2.835 65.170 62.300 0.057 0.000 1.030 61 V CB -1.050 30.653 31.823 -0.200 0.000 0.643 61 V HN 0.701 nan 8.190 nan 0.000 0.445 62 T N -3.306 111.321 114.554 0.121 0.000 2.788 62 T HA -0.207 4.142 4.350 -0.003 0.000 0.268 62 T C 1.755 176.532 174.700 0.128 0.000 1.044 62 T CA 2.000 64.184 62.100 0.141 0.000 1.139 62 T CB -0.666 68.410 68.868 0.347 0.000 0.867 62 T HN 0.473 nan 8.240 nan 0.000 0.454 63 T N 1.397 115.978 114.554 0.044 0.000 2.770 63 T HA 0.198 4.546 4.350 -0.003 0.000 0.263 63 T C 0.548 175.244 174.700 -0.006 0.000 1.039 63 T CA 0.490 62.564 62.100 -0.044 0.000 1.142 63 T CB -0.445 68.284 68.868 -0.232 0.000 0.868 63 T HN 0.293 nan 8.240 nan 0.000 0.435 69 M N -0.790 118.810 119.600 -0.000 0.000 2.549 69 M HA -0.130 4.349 4.480 -0.003 0.000 0.260 69 M C 2.246 178.276 176.300 -0.450 0.000 1.076 69 M CA 1.446 56.500 55.300 -0.411 0.000 1.090 69 M CB -0.480 31.451 32.600 -1.115 0.000 1.418 69 M HN 0.789 nan 8.290 nan 0.000 0.486 70 C N -1.025 118.149 119.300 -0.210 0.000 2.422 70 C HA -0.076 4.382 4.460 -0.003 0.000 0.286 70 C C 1.770 176.306 174.990 -0.758 0.000 1.412 70 C CA -0.041 58.718 59.018 -0.431 0.000 1.786 70 C CB -1.926 25.493 27.740 -0.535 0.000 1.835 70 C HN 0.393 nan 8.230 nan 0.000 0.533 71 F N 1.736 121.585 119.950 -0.168 0.000 2.660 71 F HA 0.507 5.031 4.527 -0.004 0.000 0.302 71 F C 1.665 177.414 175.800 -0.085 0.000 1.103 71 F CA -0.285 57.657 58.000 -0.098 0.000 1.340 71 F CB -0.671 38.330 39.000 0.001 0.000 1.048 71 F HN 0.189 nan 8.300 nan 0.000 0.551 72 A N 1.193 124.019 122.820 0.010 0.000 2.531 72 A HA 0.137 4.456 4.320 -0.003 0.000 0.236 72 A C 0.807 178.433 177.584 0.071 0.000 1.062 72 A CA -0.325 51.706 52.037 -0.010 0.000 0.760 72 A CB 0.019 19.035 19.000 0.027 0.000 0.995 72 A HN 0.412 nan 8.150 nan 0.000 0.501 73 R N 2.542 123.037 120.500 -0.008 0.000 2.220 73 R HA 0.261 4.599 4.340 -0.003 0.000 0.340 73 R C -1.580 174.680 176.300 -0.068 0.000 1.076 73 R CA -0.132 55.972 56.100 0.006 0.000 0.920 73 R CB -0.030 30.265 30.300 -0.009 0.000 1.062 73 R HN 0.661 nan 8.270 nan 0.000 0.469 74 Y N 6.374 126.624 120.300 -0.083 0.000 2.404 74 Y HA 0.238 4.790 4.550 0.002 0.000 0.344 74 Y C -1.650 174.173 175.900 -0.128 0.000 0.995 74 Y CA -2.169 55.863 58.100 -0.112 0.000 1.201 74 Y CB 0.844 39.240 38.460 -0.106 0.000 1.151 74 Y HN 0.596 nan 8.280 nan 0.000 0.517 75 P HA -0.092 nan 4.420 nan 0.000 0.267 75 P C 0.550 177.805 177.300 -0.076 0.000 1.201 75 P CA 0.255 63.302 63.100 -0.088 0.000 0.775 75 P CB 0.843 32.460 31.700 -0.139 0.000 0.854 76 D N 1.263 121.668 120.400 0.009 0.000 2.133 76 D HA -0.281 4.357 4.640 -0.003 0.000 0.192 76 D C 1.555 177.865 176.300 0.018 0.000 1.001 76 D CA 1.522 55.536 54.000 0.023 0.000 0.844 76 D CB -0.257 40.575 40.800 0.053 0.000 0.944 76 D HN 0.584 nan 8.370 nan 0.000 0.447 77 H N -0.674 118.406 119.070 0.017 0.000 2.545 77 H HA -0.016 4.537 4.556 -0.005 0.000 0.282 77 H C 1.305 176.667 175.328 0.056 0.000 1.020 77 H CA 0.708 56.770 56.048 0.025 0.000 1.243 77 H CB -0.382 29.391 29.762 0.020 0.000 1.377 77 H HN 0.350 nan 8.280 nan 0.000 0.581 78 M N 0.324 119.732 119.600 -0.320 0.000 2.313 78 M HA 0.113 4.591 4.480 -0.003 0.000 0.273 78 M C 1.251 177.545 176.300 -0.009 0.000 1.049 78 M CA -0.238 54.994 55.300 -0.114 0.000 1.004 78 M CB 0.619 33.084 32.600 -0.226 0.000 1.461 78 M HN -0.075 nan 8.290 nan 0.000 0.514 79 K N 1.009 121.367 120.400 -0.069 0.000 2.160 79 K HA -0.175 4.143 4.320 -0.003 0.000 0.206 79 K C 1.374 177.825 176.600 -0.247 0.000 1.047 79 K CA 1.351 57.562 56.287 -0.127 0.000 0.930 79 K CB -0.341 32.103 32.500 -0.092 0.000 0.720 79 K HN 0.581 nan 8.250 nan 0.000 0.450 80 Q N -0.120 119.484 119.800 -0.327 0.000 2.515 80 Q HA -0.075 4.264 4.340 -0.003 0.000 0.212 80 Q C 0.684 176.312 176.000 -0.621 0.000 0.970 80 Q CA 0.563 56.097 55.803 -0.448 0.000 0.941 80 Q CB 0.062 28.516 28.738 -0.473 0.000 0.998 80 Q HN 0.472 nan 8.270 nan 0.000 0.518 81 H N -0.487 118.475 119.070 -0.182 0.000 2.542 81 H HA 0.116 4.671 4.556 -0.002 0.000 0.283 81 H C -0.270 174.859 175.328 -0.332 0.000 1.059 81 H CA -0.016 55.912 56.048 -0.199 0.000 1.162 81 H CB 0.508 30.112 29.762 -0.264 0.000 1.539 81 H HN 0.089 nan 8.280 nan 0.000 0.543 82 D N 0.819 120.907 120.400 -0.519 0.000 2.500 82 D HA -0.045 4.593 4.640 -0.003 0.000 0.219 82 D C 1.018 177.082 176.300 -0.392 0.000 1.137 82 D CA -0.561 52.914 54.000 -0.875 0.000 0.946 82 D CB -0.334 39.823 40.800 -1.072 0.000 1.022 82 D HN 0.058 nan 8.370 nan 0.000 0.518 83 F N 3.145 122.811 119.950 -0.473 0.000 2.134 83 F HA -0.165 4.360 4.527 -0.003 0.000 0.299 83 F C 1.109 176.670 175.800 -0.398 0.000 1.097 83 F CA 1.482 59.191 58.000 -0.486 0.000 1.264 83 F CB -0.159 38.413 39.000 -0.714 0.000 1.001 83 F HN 0.214 nan 8.300 nan 0.000 0.479 84 F N 0.963 120.805 119.950 -0.180 0.000 2.113 84 F HA -0.083 4.443 4.527 -0.003 0.000 0.297 84 F C 2.367 178.064 175.800 -0.172 0.000 1.103 84 F CA 1.531 59.408 58.000 -0.205 0.000 1.248 84 F CB -1.053 37.929 39.000 -0.029 0.000 0.999 84 F HN -0.176 nan 8.300 nan 0.000 0.475 85 K N 0.314 120.666 120.400 -0.080 0.000 2.103 85 K HA -0.164 4.155 4.320 -0.003 0.000 0.207 85 K C 2.309 178.886 176.600 -0.038 0.000 1.048 85 K CA 1.695 57.922 56.287 -0.100 0.000 0.930 85 K CB -0.526 31.842 32.500 -0.220 0.000 0.716 85 K HN 0.341 nan 8.250 nan 0.000 0.444 86 S N 0.928 116.512 115.700 -0.193 0.000 2.419 86 S HA -0.088 4.381 4.470 -0.003 0.000 0.233 86 S C 2.147 176.635 174.600 -0.187 0.000 1.016 86 S CA 0.954 59.041 58.200 -0.189 0.000 0.974 86 S CB -0.151 62.912 63.200 -0.229 0.000 0.786 86 S HN 0.282 nan 8.310 nan 0.000 0.492 87 A N 1.260 123.905 122.820 -0.293 0.000 2.168 87 A HA 0.317 4.636 4.320 -0.003 0.000 0.215 87 A C 1.128 178.722 177.584 0.017 0.000 1.152 87 A CA 0.429 52.360 52.037 -0.176 0.000 0.716 87 A CB -0.432 18.429 19.000 -0.232 0.000 0.794 87 A HN 0.527 nan 8.150 nan 0.000 0.465 88 M N -0.315 119.344 119.600 0.098 0.000 2.291 88 M HA 0.225 4.704 4.480 -0.003 0.000 0.324 88 M C -1.735 174.631 176.300 0.110 0.000 1.148 88 M CA -2.335 53.086 55.300 0.201 0.000 1.104 88 M CB 0.132 33.002 32.600 0.450 0.000 1.483 88 M HN -0.056 nan 8.290 nan 0.000 0.467 89 P HA 0.012 nan 4.420 nan 0.000 0.245 89 P C 0.351 177.754 177.300 0.173 0.000 1.206 89 P CA 0.905 64.129 63.100 0.207 0.000 0.781 89 P CB 0.266 31.982 31.700 0.026 0.000 0.994 90 E N 0.487 120.742 120.200 0.093 0.000 2.150 90 E HA 0.167 4.515 4.350 -0.003 0.000 0.193 90 E C 1.390 178.025 176.600 0.059 0.000 0.985 90 E CA 1.191 57.632 56.400 0.067 0.000 0.814 90 E CB -0.715 29.013 29.700 0.048 0.000 0.752 90 E HN 0.338 nan 8.360 nan 0.000 0.466 91 G N -0.604 108.231 108.800 0.058 0.000 2.566 91 G HA2 -0.030 3.929 3.960 -0.003 0.000 0.599 91 G HA3 -0.030 3.929 3.960 -0.003 0.000 0.599 91 G C -1.144 173.799 174.900 0.071 0.000 1.292 91 G CA -0.576 44.511 45.100 -0.022 0.000 0.922 91 G HN 0.251 nan 8.290 nan 0.000 0.514 92 Y N -2.864 117.501 120.300 0.108 0.000 2.609 92 Y HA 0.778 5.327 4.550 -0.003 0.000 0.342 92 Y C -0.072 175.931 175.900 0.171 0.000 1.058 92 Y CA -1.670 56.527 58.100 0.163 0.000 1.055 92 Y CB 1.125 39.742 38.460 0.262 0.000 1.292 92 Y HN 0.734 nan 8.280 nan 0.000 0.476 93 V N 2.550 122.715 119.914 0.418 0.000 2.432 93 V HA 0.330 4.449 4.120 -0.003 0.000 0.275 93 V C -0.402 175.933 176.094 0.402 0.000 1.043 93 V CA -0.503 61.989 62.300 0.320 0.000 0.925 93 V CB 1.067 33.011 31.823 0.202 0.000 0.985 93 V HN 0.838 nan 8.190 nan 0.000 0.466 94 Q N 3.715 123.734 119.800 0.365 0.000 2.348 94 Q HA 0.472 4.810 4.340 -0.003 0.000 0.265 94 Q C -0.841 175.284 176.000 0.208 0.000 0.998 94 Q CA -0.445 55.552 55.803 0.324 0.000 0.831 94 Q CB 1.449 30.427 28.738 0.400 0.000 1.251 94 Q HN 0.811 nan 8.270 nan 0.000 0.456 95 E N 3.241 123.542 120.200 0.167 0.000 2.199 95 E HA 0.544 4.892 4.350 -0.003 0.000 0.269 95 E C -0.947 175.719 176.600 0.111 0.000 0.899 95 E CA -0.756 55.714 56.400 0.118 0.000 0.772 95 E CB 1.951 31.707 29.700 0.094 0.000 1.155 95 E HN 0.421 nan 8.360 nan 0.000 0.408 96 R N 0.955 121.502 120.500 0.079 0.000 2.808 96 R HA 0.540 4.879 4.340 -0.003 0.000 0.272 96 R C -1.057 175.235 176.300 -0.012 0.000 0.995 96 R CA -0.865 55.268 56.100 0.056 0.000 0.917 96 R CB 2.443 32.773 30.300 0.050 0.000 1.217 96 R HN 0.396 nan 8.270 nan 0.000 0.471 97 T N 2.223 116.745 114.554 -0.053 0.000 2.812 97 T HA 0.512 4.860 4.350 -0.003 0.000 0.282 97 T C -0.199 174.291 174.700 -0.350 0.000 0.990 97 T CA -0.482 61.461 62.100 -0.262 0.000 0.960 97 T CB 0.923 69.564 68.868 -0.377 0.000 0.948 97 T HN 0.302 nan 8.240 nan 0.000 0.438 98 I N 3.676 123.961 120.570 -0.474 0.000 2.382 98 I HA 0.414 4.582 4.170 -0.003 0.000 0.286 98 I C -0.929 174.779 176.117 -0.681 0.000 1.002 98 I CA -0.794 60.114 61.300 -0.653 0.000 1.135 98 I CB 1.119 38.634 38.000 -0.809 0.000 1.288 98 I HN 0.548 nan 8.210 nan 0.000 0.448 99 F N 5.949 125.657 119.950 -0.403 0.000 2.391 99 F HA 0.396 4.921 4.527 -0.004 0.000 0.359 99 F C -0.067 175.486 175.800 -0.412 0.000 1.122 99 F CA -0.513 57.316 58.000 -0.285 0.000 1.120 99 F CB 0.513 39.435 39.000 -0.130 0.000 1.142 99 F HN 0.230 nan 8.300 nan 0.000 0.483 100 F N 2.856 122.792 119.950 -0.023 0.000 2.444 100 F HA 0.226 4.751 4.527 -0.003 0.000 0.360 100 F C 0.688 176.489 175.800 0.001 0.000 1.106 100 F CA -0.872 57.119 58.000 -0.014 0.000 1.170 100 F CB 0.634 39.625 39.000 -0.015 0.000 1.113 100 F HN 0.334 nan 8.300 nan 0.000 0.521 101 K N 3.743 124.221 120.400 0.130 0.000 2.504 101 K HA -0.099 4.220 4.320 -0.003 0.000 0.278 101 K C 0.243 176.891 176.600 0.081 0.000 1.025 101 K CA 0.575 56.907 56.287 0.074 0.000 1.093 101 K CB -0.011 32.516 32.500 0.045 0.000 0.873 101 K HN 0.665 nan 8.250 nan 0.000 0.483 102 D N 1.758 122.182 120.400 0.040 0.000 2.945 102 D HA -0.214 4.424 4.640 -0.003 0.000 0.225 102 D C -0.480 175.836 176.300 0.026 0.000 1.158 102 D CA 1.595 55.610 54.000 0.025 0.000 0.805 102 D CB -0.669 40.147 40.800 0.026 0.000 1.098 102 D HN 0.748 nan 8.370 nan 0.000 0.426 103 D N -2.257 118.155 120.400 0.021 0.000 3.057 103 D HA 0.545 5.183 4.640 -0.003 0.000 0.328 103 D C 0.718 176.868 176.300 -0.250 0.000 1.317 103 D CA 0.242 54.215 54.000 -0.045 0.000 0.973 103 D CB 0.475 41.311 40.800 0.060 0.000 1.424 103 D HN 0.006 nan 8.370 nan 0.000 0.569 104 G N -0.729 107.583 108.800 -0.813 0.000 2.516 104 G HA2 0.464 4.422 3.960 -0.003 0.000 0.276 104 G HA3 0.464 4.422 3.960 -0.003 0.000 0.276 104 G C -0.398 173.963 174.900 -0.897 0.000 1.390 104 G CA -0.188 44.079 45.100 -1.390 0.000 1.050 104 G HN 0.659 nan 8.290 nan 0.000 0.519 105 N N -2.863 115.442 118.700 -0.659 0.000 2.262 105 N HA 0.471 5.210 4.740 -0.003 0.000 0.295 105 N C -1.758 173.910 175.510 0.263 0.000 1.161 105 N CA -0.845 52.116 53.050 -0.148 0.000 0.767 105 N CB 1.591 39.868 38.487 -0.351 0.000 1.499 105 N HN 0.316 nan 8.380 nan 0.000 0.476 106 Y N 0.133 120.540 120.300 0.178 0.000 2.361 106 Y HA 0.501 5.049 4.550 -0.003 0.000 0.332 106 Y C -0.002 175.851 175.900 -0.078 0.000 1.101 106 Y CA -1.046 57.135 58.100 0.134 0.000 1.137 106 Y CB 1.510 40.079 38.460 0.181 0.000 1.207 106 Y HN 0.434 nan 8.280 nan 0.000 0.463 107 K N 1.658 122.120 120.400 0.103 0.000 2.376 107 K HA 0.562 4.880 4.320 -0.003 0.000 0.257 107 K C -0.764 175.840 176.600 0.007 0.000 0.939 107 K CA -0.764 55.523 56.287 0.001 0.000 0.809 107 K CB 1.913 34.396 32.500 -0.027 0.000 1.121 107 K HN 0.716 nan 8.250 nan 0.000 0.425 108 T N -0.132 114.427 114.554 0.008 0.000 2.861 108 T HA 0.466 4.815 4.350 -0.003 0.000 0.287 108 T C -0.621 174.098 174.700 0.031 0.000 1.003 108 T CA -1.010 61.094 62.100 0.006 0.000 0.977 108 T CB 1.776 70.650 68.868 0.011 0.000 0.996 108 T HN 0.531 nan 8.240 nan 0.000 0.448 109 R N 1.764 122.282 120.500 0.029 0.000 2.513 109 R HA 0.727 5.066 4.340 -0.003 0.000 0.301 109 R C -1.420 174.920 176.300 0.066 0.000 0.968 109 R CA -0.636 55.497 56.100 0.055 0.000 0.872 109 R CB 1.535 31.861 30.300 0.043 0.000 1.177 109 R HN 0.970 nan 8.270 nan 0.000 0.444 110 A N 3.785 126.666 122.820 0.102 0.000 2.401 110 A HA 0.515 4.833 4.320 -0.003 0.000 0.310 110 A C -1.216 176.435 177.584 0.113 0.000 1.075 110 A CA -0.764 51.338 52.037 0.108 0.000 0.746 110 A CB 1.686 20.769 19.000 0.138 0.000 1.277 110 A HN 0.778 nan 8.150 nan 0.000 0.425 111 E N 0.858 121.102 120.200 0.074 0.000 2.165 111 E HA 0.503 4.851 4.350 -0.003 0.000 0.266 111 E C -1.417 175.164 176.600 -0.032 0.000 0.889 111 E CA -0.678 55.743 56.400 0.035 0.000 0.756 111 E CB 2.239 31.958 29.700 0.031 0.000 1.131 111 E HN 0.325 nan 8.360 nan 0.000 0.411 112 V N 4.407 124.220 119.914 -0.167 0.000 2.378 112 V HA 0.439 4.557 4.120 -0.003 0.000 0.288 112 V C -0.162 175.720 176.094 -0.353 0.000 1.016 112 V CA -0.527 61.582 62.300 -0.320 0.000 0.840 112 V CB 0.907 32.378 31.823 -0.588 0.000 0.994 112 V HN 0.695 nan 8.190 nan 0.000 0.431 113 K N 3.495 123.758 120.400 -0.228 0.000 2.607 113 K HA 0.572 4.890 4.320 -0.003 0.000 0.287 113 K C -1.710 174.786 176.600 -0.174 0.000 0.996 113 K CA -0.904 55.292 56.287 -0.151 0.000 0.876 113 K CB 1.433 33.907 32.500 -0.044 0.000 1.496 113 K HN 0.203 nan 8.250 nan 0.000 0.415 114 F N 1.448 121.382 119.950 -0.027 0.000 2.399 114 F HA 0.250 4.775 4.527 -0.003 0.000 0.342 114 F C 0.411 176.201 175.800 -0.016 0.000 1.106 114 F CA 0.007 57.991 58.000 -0.027 0.000 1.196 114 F CB 1.179 40.142 39.000 -0.060 0.000 1.163 114 F HN 0.311 nan 8.300 nan 0.000 0.547 115 E N 2.777 123.078 120.200 0.169 0.000 2.101 115 E HA 0.353 4.702 4.350 -0.003 0.000 0.260 115 E C 0.725 177.401 176.600 0.127 0.000 0.897 115 E CA 0.018 56.485 56.400 0.112 0.000 0.744 115 E CB 1.105 30.843 29.700 0.063 0.000 1.140 115 E HN 0.830 nan 8.360 nan 0.000 0.419 116 G N 4.822 113.683 108.800 0.101 0.000 2.611 116 G HA2 -0.363 3.596 3.960 -0.003 0.000 0.301 116 G HA3 -0.363 3.596 3.960 -0.003 0.000 0.301 116 G C 0.509 175.465 174.900 0.093 0.000 1.233 116 G CA 0.417 45.554 45.100 0.061 0.000 0.993 116 G HN 0.535 nan 8.290 nan 0.000 0.553 117 D N 1.331 121.777 120.400 0.076 0.000 2.349 117 D HA 0.181 4.820 4.640 -0.003 0.000 0.224 117 D C 1.071 177.526 176.300 0.259 0.000 1.029 117 D CA 1.231 55.288 54.000 0.094 0.000 0.879 117 D CB -0.028 40.792 40.800 0.033 0.000 0.906 117 D HN 0.342 nan 8.370 nan 0.000 0.528 118 T N 1.745 116.448 114.554 0.248 0.000 2.795 118 T HA 0.229 4.578 4.350 -0.003 0.000 0.282 118 T C 0.019 174.763 174.700 0.074 0.000 0.980 118 T CA -0.661 61.533 62.100 0.157 0.000 1.012 118 T CB 2.020 70.935 68.868 0.078 0.000 0.936 118 T HN -0.085 nan 8.240 nan 0.000 0.457 119 L N 5.447 126.618 121.223 -0.086 0.000 2.281 119 L HA 0.535 4.873 4.340 -0.003 0.000 0.285 119 L C -0.906 175.893 176.870 -0.119 0.000 1.074 119 L CA -0.179 54.434 54.840 -0.378 0.000 0.817 119 L CB 0.501 42.391 42.059 -0.282 0.000 1.168 119 L HN 0.399 nan 8.230 nan 0.000 0.434 120 V N 5.340 125.176 119.914 -0.131 0.000 2.555 120 V HA 0.431 4.550 4.120 -0.003 0.000 0.302 120 V C -0.229 175.857 176.094 -0.013 0.000 1.038 120 V CA -0.850 61.431 62.300 -0.031 0.000 0.887 120 V CB 2.067 33.882 31.823 -0.013 0.000 0.991 120 V HN 0.804 nan 8.190 nan 0.000 0.434 121 N N 3.644 122.376 118.700 0.054 0.000 2.573 121 N HA 0.370 5.108 4.740 -0.003 0.000 0.262 121 N C -0.686 174.894 175.510 0.116 0.000 1.029 121 N CA -0.521 52.583 53.050 0.090 0.000 0.882 121 N CB 0.980 39.568 38.487 0.168 0.000 1.204 121 N HN 0.579 nan 8.380 nan 0.000 0.519 122 R N 3.083 123.631 120.500 0.081 0.000 2.229 122 R HA 0.541 4.880 4.340 -0.003 0.000 0.328 122 R C -0.336 176.015 176.300 0.085 0.000 1.009 122 R CA -0.358 55.792 56.100 0.083 0.000 0.864 122 R CB 1.007 31.339 30.300 0.054 0.000 1.085 122 R HN 0.495 nan 8.270 nan 0.000 0.453 123 I N 1.695 122.321 120.570 0.094 0.000 2.608 123 I HA 0.299 4.467 4.170 -0.003 0.000 0.295 123 I C -0.312 175.816 176.117 0.019 0.000 1.049 123 I CA -0.741 60.600 61.300 0.068 0.000 1.063 123 I CB 2.406 40.456 38.000 0.082 0.000 1.248 123 I HN 0.427 nan 8.210 nan 0.000 0.424 124 E N 5.604 125.799 120.200 -0.008 0.000 2.199 124 E HA 0.676 5.025 4.350 -0.003 0.000 0.269 124 E C -1.294 175.256 176.600 -0.084 0.000 0.899 124 E CA -0.791 55.577 56.400 -0.054 0.000 0.772 124 E CB 3.116 32.792 29.700 -0.040 0.000 1.155 124 E HN 0.389 nan 8.360 nan 0.000 0.408 125 L N 2.349 123.478 121.223 -0.157 0.000 2.410 125 L HA 0.573 4.911 4.340 -0.003 0.000 0.270 125 L C -1.561 175.200 176.870 -0.182 0.000 0.983 125 L CA -0.809 53.921 54.840 -0.183 0.000 0.822 125 L CB 1.195 43.081 42.059 -0.288 0.000 1.285 125 L HN 0.274 nan 8.230 nan 0.000 0.409 126 K N 2.956 123.301 120.400 -0.092 0.000 2.376 126 K HA 0.728 5.046 4.320 -0.003 0.000 0.257 126 K C -0.492 176.159 176.600 0.085 0.000 0.939 126 K CA -0.331 55.937 56.287 -0.031 0.000 0.809 126 K CB 2.170 34.662 32.500 -0.012 0.000 1.121 126 K HN 0.682 nan 8.250 nan 0.000 0.425 127 G N 3.565 112.468 108.800 0.170 0.000 2.416 127 G HA2 0.692 4.651 3.960 -0.003 0.000 0.324 127 G HA3 0.692 4.651 3.960 -0.003 0.000 0.324 127 G C -0.651 174.497 174.900 0.413 0.000 1.194 127 G CA -0.653 44.746 45.100 0.499 0.000 0.922 127 G HN 0.649 nan 8.290 nan 0.000 0.467 128 I N -1.313 119.447 120.570 0.317 0.000 3.074 128 I HA 0.743 4.911 4.170 -0.003 0.000 0.310 128 I C -0.246 175.855 176.117 -0.027 0.000 1.153 128 I CA -1.009 60.387 61.300 0.159 0.000 0.993 128 I CB 2.534 40.575 38.000 0.070 0.000 1.237 128 I HN 0.583 nan 8.210 nan 0.000 0.443 129 D N 0.979 121.378 120.400 -0.002 0.000 3.041 129 D HA -0.193 4.445 4.640 -0.003 0.000 0.220 129 D C -0.701 175.474 176.300 -0.208 0.000 1.157 129 D CA 0.989 54.929 54.000 -0.100 0.000 0.876 129 D CB -0.905 39.801 40.800 -0.157 0.000 1.107 129 D HN 0.434 nan 8.370 nan 0.000 0.422 130 F N 0.849 120.814 119.950 0.024 0.000 2.410 130 F HA 0.307 4.832 4.527 -0.004 0.000 0.334 130 F C 1.390 177.185 175.800 -0.009 0.000 1.134 130 F CA 0.096 58.088 58.000 -0.012 0.000 1.227 130 F CB 0.643 39.620 39.000 -0.038 0.000 1.194 130 F HN -0.311 nan 8.300 nan 0.000 0.571 131 K N 1.565 122.069 120.400 0.175 0.000 2.227 131 K HA 0.091 4.410 4.320 -0.003 0.000 0.280 131 K C 0.653 177.306 176.600 0.087 0.000 1.041 131 K CA -0.368 55.975 56.287 0.093 0.000 0.905 131 K CB 1.270 33.803 32.500 0.055 0.000 1.068 131 K HN 0.478 nan 8.250 nan 0.000 0.470 132 E N 1.837 122.082 120.200 0.075 0.000 2.187 132 E HA -0.221 4.127 4.350 -0.003 0.000 0.199 132 E C 0.559 177.164 176.600 0.008 0.000 1.004 132 E CA 1.721 58.153 56.400 0.054 0.000 0.813 132 E CB 0.080 29.821 29.700 0.068 0.000 0.736 132 E HN 0.625 nan 8.360 nan 0.000 0.468 133 D N -2.126 118.282 120.400 0.014 0.000 2.501 133 D HA 0.157 4.796 4.640 -0.003 0.000 0.224 133 D C 0.867 177.167 176.300 -0.001 0.000 1.202 133 D CA 0.119 54.121 54.000 0.004 0.000 0.829 133 D CB -0.397 40.411 40.800 0.014 0.000 1.023 133 D HN 0.093 nan 8.370 nan 0.000 0.499 134 G N 0.428 109.227 108.800 -0.001 0.000 2.516 134 G HA2 0.001 3.960 3.960 -0.003 0.000 0.276 134 G HA3 0.001 3.960 3.960 -0.003 0.000 0.276 134 G C 0.930 175.809 174.900 -0.035 0.000 1.390 134 G CA -0.510 44.591 45.100 0.002 0.000 1.050 134 G HN -0.017 nan 8.290 nan 0.000 0.519 135 N N -0.904 117.777 118.700 -0.031 0.000 2.381 135 N HA -0.078 4.660 4.740 -0.003 0.000 0.182 135 N C 1.963 177.378 175.510 -0.159 0.000 1.025 135 N CA 0.714 53.729 53.050 -0.058 0.000 0.888 135 N CB -0.014 38.465 38.487 -0.015 0.000 0.965 135 N HN 0.360 nan 8.380 nan 0.000 0.438 136 I N 0.460 120.889 120.570 -0.234 0.000 2.594 136 I HA -0.039 4.130 4.170 -0.003 0.000 0.237 136 I C 2.118 177.913 176.117 -0.537 0.000 1.071 136 I CA 0.420 61.447 61.300 -0.455 0.000 1.427 136 I CB -0.322 37.270 38.000 -0.681 0.000 1.218 136 I HN -0.078 nan 8.210 nan 0.000 0.444 137 L N 0.349 121.313 121.223 -0.431 0.000 2.191 137 L HA -0.085 4.253 4.340 -0.003 0.000 0.212 137 L C 2.114 178.806 176.870 -0.297 0.000 1.103 137 L CA 1.207 55.792 54.840 -0.426 0.000 0.769 137 L CB -0.844 41.049 42.059 -0.276 0.000 0.908 137 L HN 0.412 nan 8.230 nan 0.000 0.438 138 G N -2.711 105.979 108.800 -0.183 0.000 3.088 138 G HA2 -0.066 3.892 3.960 -0.003 0.000 0.212 138 G HA3 -0.066 3.892 3.960 -0.003 0.000 0.212 138 G C 0.279 175.194 174.900 0.025 0.000 1.173 138 G CA -0.302 44.769 45.100 -0.049 0.000 0.779 138 G HN 0.555 nan 8.290 nan 0.000 0.540 139 H N -0.106 118.887 119.070 -0.128 0.000 2.592 139 H HA -0.121 4.434 4.556 -0.003 0.000 0.323 139 H C 0.536 175.830 175.328 -0.056 0.000 1.117 139 H CA 1.243 57.228 56.048 -0.104 0.000 1.120 139 H CB -0.987 28.716 29.762 -0.098 0.000 1.561 139 H HN 0.500 nan 8.280 nan 0.000 0.409 140 K N 0.769 121.177 120.400 0.013 0.000 2.399 140 K HA 0.282 4.600 4.320 -0.003 0.000 0.204 140 K C 0.692 177.313 176.600 0.035 0.000 1.023 140 K CA -0.022 56.282 56.287 0.028 0.000 1.127 140 K CB 1.123 33.632 32.500 0.015 0.000 0.856 140 K HN 0.180 nan 8.250 nan 0.000 0.514 141 L N 1.724 122.965 121.223 0.031 0.000 2.325 141 L HA 0.261 4.599 4.340 -0.003 0.000 0.279 141 L C 0.385 177.318 176.870 0.104 0.000 1.054 141 L CA -0.699 54.171 54.840 0.050 0.000 0.804 141 L CB 1.192 43.240 42.059 -0.018 0.000 1.200 141 L HN 0.079 nan 8.230 nan 0.000 0.436 142 E N 0.658 120.929 120.200 0.118 0.000 2.392 142 E HA 0.004 4.353 4.350 -0.003 0.000 0.259 142 E C -1.101 175.631 176.600 0.220 0.000 1.108 142 E CA -0.302 56.190 56.400 0.153 0.000 0.916 142 E CB 0.771 30.546 29.700 0.125 0.000 0.989 142 E HN 0.343 nan 8.360 nan 0.000 0.432 143 Y N 3.951 124.315 120.300 0.106 0.000 2.636 143 Y HA 0.104 4.654 4.550 -0.000 0.000 0.334 143 Y C -0.795 175.189 175.900 0.141 0.000 1.286 143 Y CA -0.231 57.946 58.100 0.129 0.000 1.688 143 Y CB -0.841 37.676 38.460 0.095 0.000 1.662 143 Y HN 0.497 nan 8.280 nan 0.000 0.465 144 N N 0.906 119.629 118.700 0.037 0.000 3.308 144 N HA 0.381 5.119 4.740 -0.003 0.000 0.276 144 N C -2.356 173.263 175.510 0.180 0.000 1.533 144 N CA -1.030 52.057 53.050 0.062 0.000 0.878 144 N CB 1.294 39.836 38.487 0.092 0.000 1.566 144 N HN 0.114 nan 8.380 nan 0.000 0.546 145 Y N -0.815 119.516 120.300 0.053 0.000 2.474 145 Y HA 0.436 4.984 4.550 -0.005 0.000 0.326 145 Y C -1.479 174.475 175.900 0.090 0.000 1.160 145 Y CA -0.739 57.426 58.100 0.109 0.000 1.056 145 Y CB 1.728 40.247 38.460 0.099 0.000 1.330 145 Y HN 0.586 nan 8.280 nan 0.000 0.447 146 N N 1.954 120.641 118.700 -0.021 0.000 2.495 146 N HA 0.339 5.077 4.740 -0.003 0.000 0.280 146 N C -0.738 174.749 175.510 -0.038 0.000 1.168 146 N CA -0.450 52.556 53.050 -0.072 0.000 0.978 146 N CB 1.743 40.070 38.487 -0.267 0.000 1.191 146 N HN 0.481 nan 8.380 nan 0.000 0.497 147 S N 0.282 115.922 115.700 -0.100 0.000 2.585 147 S HA 0.197 4.666 4.470 -0.003 0.000 0.273 147 S C -0.609 173.817 174.600 -0.289 0.000 1.339 147 S CA 0.022 58.201 58.200 -0.034 0.000 1.028 147 S CB 0.045 63.251 63.200 0.009 0.000 0.906 147 S HN 0.476 nan 8.310 nan 0.000 0.528 148 H N 0.380 119.508 119.070 0.096 0.000 3.029 148 H HA 0.308 4.868 4.556 0.007 0.000 0.358 148 H C -0.905 174.439 175.328 0.027 0.000 1.129 148 H CA -0.617 55.452 56.048 0.036 0.000 1.230 148 H CB 1.032 30.795 29.762 0.003 0.000 1.827 148 H HN 0.568 nan 8.280 nan 0.000 0.530 149 N N 1.187 119.938 118.700 0.085 0.000 2.479 149 N HA 0.455 5.194 4.740 -0.003 0.000 0.285 149 N C -1.136 174.324 175.510 -0.082 0.000 1.075 149 N CA -0.558 52.459 53.050 -0.055 0.000 0.967 149 N CB 1.832 40.093 38.487 -0.377 0.000 1.137 149 N HN 0.061 nan 8.380 nan 0.000 0.472 150 V N 3.089 122.881 119.914 -0.204 0.000 2.444 150 V HA 0.247 4.366 4.120 -0.003 0.000 0.294 150 V C -1.129 174.836 176.094 -0.215 0.000 1.022 150 V CA -0.612 61.539 62.300 -0.249 0.000 0.850 150 V CB 0.533 32.077 31.823 -0.465 0.000 0.992 150 V HN 0.602 nan 8.190 nan 0.000 0.426 151 Y N 5.284 125.592 120.300 0.014 0.000 2.367 151 Y HA 0.538 5.083 4.550 -0.009 0.000 0.342 151 Y C 0.440 176.333 175.900 -0.011 0.000 0.979 151 Y CA -0.392 57.727 58.100 0.031 0.000 1.161 151 Y CB 1.051 39.529 38.460 0.030 0.000 1.155 151 Y HN 0.461 nan 8.280 nan 0.000 0.503 152 I N 5.855 126.389 120.570 -0.060 0.000 2.396 152 I HA 0.344 4.512 4.170 -0.003 0.000 0.292 152 I C 0.027 176.117 176.117 -0.045 0.000 0.999 152 I CA -0.471 60.774 61.300 -0.091 0.000 1.310 152 I CB 0.789 38.605 38.000 -0.307 0.000 1.404 152 I HN 0.555 nan 8.210 nan 0.000 0.496 153 M N 4.506 124.101 119.600 -0.008 0.000 2.591 153 M HA 0.793 5.271 4.480 -0.003 0.000 0.306 153 M C -0.753 175.520 176.300 -0.044 0.000 1.190 153 M CA -0.829 54.473 55.300 0.003 0.000 0.889 153 M CB 2.005 34.625 32.600 0.033 0.000 1.728 153 M HN 0.508 nan 8.290 nan 0.000 0.458 154 A N 1.106 123.910 122.820 -0.027 0.000 2.466 154 A HA 0.271 4.589 4.320 -0.003 0.000 0.238 154 A C -0.460 177.090 177.584 -0.057 0.000 1.074 154 A CA 0.101 52.099 52.037 -0.065 0.000 0.774 154 A CB 0.022 19.010 19.000 -0.020 0.000 1.015 154 A HN 0.845 nan 8.150 nan 0.000 0.498 155 D N 0.852 121.202 120.400 -0.084 0.000 2.441 155 D HA 0.308 4.947 4.640 -0.003 0.000 0.287 155 D C 0.708 176.983 176.300 -0.041 0.000 1.198 155 D CA -0.284 53.685 54.000 -0.053 0.000 0.894 155 D CB 0.486 41.247 40.800 -0.066 0.000 1.070 155 D HN 0.500 nan 8.370 nan 0.000 0.499 156 K N 0.586 120.975 120.400 -0.019 0.000 2.097 156 K HA -0.174 4.144 4.320 -0.003 0.000 0.205 156 K C 2.015 178.617 176.600 0.003 0.000 1.050 156 K CA 1.196 57.480 56.287 -0.005 0.000 0.938 156 K CB 0.140 32.644 32.500 0.006 0.000 0.718 156 K HN 0.422 nan 8.250 nan 0.000 0.442 157 Q N 0.896 120.698 119.800 0.004 0.000 2.364 157 Q HA -0.144 4.195 4.340 -0.003 0.000 0.209 157 Q C 0.799 176.807 176.000 0.012 0.000 0.977 157 Q CA 1.430 57.238 55.803 0.009 0.000 0.885 157 Q CB -0.004 28.739 28.738 0.009 0.000 0.941 157 Q HN 0.135 nan 8.270 nan 0.000 0.464 158 K N 0.047 120.451 120.400 0.007 0.000 2.387 158 K HA 0.103 4.421 4.320 -0.003 0.000 0.203 158 K C -0.226 176.388 176.600 0.023 0.000 1.030 158 K CA 0.163 56.458 56.287 0.014 0.000 1.099 158 K CB 0.442 32.947 32.500 0.009 0.000 0.863 158 K HN 0.150 nan 8.250 nan 0.000 0.529 159 N N 0.737 119.450 118.700 0.021 0.000 2.725 159 N HA -0.177 4.562 4.740 -0.003 0.000 0.249 159 N C -0.494 175.051 175.510 0.059 0.000 1.103 159 N CA 1.109 54.188 53.050 0.050 0.000 0.707 159 N CB -0.921 37.610 38.487 0.073 0.000 1.043 159 N HN 0.481 nan 8.380 nan 0.000 0.553 160 G N -1.157 107.598 108.800 -0.075 0.000 2.871 160 G HA2 0.714 4.672 3.960 -0.003 0.000 0.282 160 G HA3 0.714 4.672 3.960 -0.003 0.000 0.282 160 G C -0.603 173.985 174.900 -0.519 0.000 1.212 160 G CA -0.303 44.596 45.100 -0.335 0.000 0.812 160 G HN 0.634 nan 8.290 nan 0.000 0.547 161 I N -2.933 117.243 120.570 -0.657 0.000 3.145 161 I HA 0.875 5.044 4.170 -0.003 0.000 0.313 161 I C -1.202 174.784 176.117 -0.220 0.000 1.122 161 I CA -1.241 59.782 61.300 -0.461 0.000 0.987 161 I CB 2.589 40.197 38.000 -0.652 0.000 1.236 161 I HN 0.307 nan 8.210 nan 0.000 0.453 162 K N 2.156 122.494 120.400 -0.103 0.000 2.422 162 K HA 0.809 5.128 4.320 -0.003 0.000 0.251 162 K C -1.667 174.963 176.600 0.050 0.000 0.933 162 K CA -0.816 55.471 56.287 0.001 0.000 0.798 162 K CB 2.946 35.464 32.500 0.030 0.000 1.238 162 K HN 0.506 nan 8.250 nan 0.000 0.428 163 V N 1.275 121.258 119.914 0.115 0.000 2.760 163 V HA 0.441 4.559 4.120 -0.003 0.000 0.309 163 V C -0.917 175.285 176.094 0.181 0.000 1.077 163 V CA -1.038 61.370 62.300 0.181 0.000 0.910 163 V CB 1.883 33.862 31.823 0.260 0.000 1.008 163 V HN 0.877 nan 8.190 nan 0.000 0.424 164 N N 3.318 122.112 118.700 0.158 0.000 2.295 164 N HA 0.779 5.518 4.740 -0.003 0.000 0.293 164 N C -1.664 173.904 175.510 0.096 0.000 1.040 164 N CA -0.304 52.707 53.050 -0.066 0.000 0.840 164 N CB 2.804 41.194 38.487 -0.161 0.000 1.468 164 N HN 0.684 nan 8.380 nan 0.000 0.478 165 F N -0.151 119.669 119.950 -0.215 0.000 2.719 165 F HA 0.534 5.059 4.527 -0.003 0.000 0.309 165 F C -1.752 173.921 175.800 -0.212 0.000 1.138 165 F CA -1.055 56.844 58.000 -0.167 0.000 0.943 165 F CB 0.983 39.899 39.000 -0.141 0.000 1.304 165 F HN 0.151 nan 8.300 nan 0.000 0.445 166 K N 2.547 122.933 120.400 -0.023 0.000 2.244 166 K HA 0.667 4.985 4.320 -0.003 0.000 0.260 166 K C -1.350 175.136 176.600 -0.189 0.000 0.951 166 K CA -0.857 55.351 56.287 -0.131 0.000 0.826 166 K CB 2.229 34.687 32.500 -0.071 0.000 1.108 166 K HN 0.458 nan 8.250 nan 0.000 0.433 167 I N 2.901 123.279 120.570 -0.319 0.000 2.441 167 I HA 0.340 4.509 4.170 -0.003 0.000 0.295 167 I C -0.122 175.775 176.117 -0.368 0.000 0.994 167 I CA -0.762 60.204 61.300 -0.557 0.000 1.144 167 I CB 1.632 39.279 38.000 -0.588 0.000 1.314 167 I HN 0.498 nan 8.210 nan 0.000 0.445 168 R N 5.108 125.478 120.500 -0.216 0.000 2.288 168 R HA 0.381 4.720 4.340 -0.003 0.000 0.326 168 R C -0.711 175.473 176.300 -0.194 0.000 0.959 168 R CA -0.731 55.285 56.100 -0.139 0.000 0.834 168 R CB 1.150 31.444 30.300 -0.010 0.000 1.157 168 R HN 0.470 nan 8.270 nan 0.000 0.470 169 H N 2.065 121.132 119.070 -0.006 0.000 2.580 169 H HA 0.144 4.699 4.556 -0.001 0.000 0.322 169 H C 0.018 175.354 175.328 0.013 0.000 1.082 169 H CA -0.427 55.611 56.048 -0.017 0.000 1.383 169 H CB 0.867 30.664 29.762 0.058 0.000 1.450 169 H HN 0.352 nan 8.280 nan 0.000 0.505 170 N N 3.636 122.413 118.700 0.128 0.000 2.468 170 N HA 0.048 4.787 4.740 -0.003 0.000 0.265 170 N C 0.469 176.039 175.510 0.100 0.000 1.199 170 N CA 0.113 53.218 53.050 0.092 0.000 0.928 170 N CB 0.975 39.503 38.487 0.068 0.000 1.059 170 N HN 0.448 nan 8.380 nan 0.000 0.467 171 I N 1.218 121.837 120.570 0.080 0.000 2.612 171 I HA 0.002 4.171 4.170 -0.003 0.000 0.295 171 I C 1.958 178.109 176.117 0.057 0.000 1.011 171 I CA -0.489 60.851 61.300 0.067 0.000 1.326 171 I CB 0.921 38.955 38.000 0.057 0.000 1.427 171 I HN 0.572 nan 8.210 nan 0.000 0.537 172 E N 2.672 122.904 120.200 0.053 0.000 2.265 172 E HA -0.239 4.110 4.350 -0.003 0.000 0.196 172 E C 0.615 177.239 176.600 0.039 0.000 0.996 172 E CA 1.203 57.633 56.400 0.049 0.000 0.832 172 E CB -0.265 29.464 29.700 0.047 0.000 0.756 172 E HN 0.789 nan 8.360 nan 0.000 0.491 173 D N 0.000 120.421 120.400 0.035 0.000 2.349 173 D HA 0.060 4.698 4.640 -0.003 0.000 0.224 173 D C 1.353 177.670 176.300 0.028 0.000 1.029 173 D CA 0.691 54.708 54.000 0.029 0.000 0.879 173 D CB 0.392 41.207 40.800 0.025 0.000 0.906 173 D HN 0.353 nan 8.370 nan 0.000 0.528 174 G N -0.851 107.969 108.800 0.033 0.000 2.213 174 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.236 174 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.236 174 G C 0.480 175.398 174.900 0.029 0.000 0.991 174 G CA 0.295 45.413 45.100 0.030 0.000 0.629 174 G HN 0.592 nan 8.290 nan 0.000 0.517 175 S N -0.798 114.921 115.700 0.032 0.000 2.632 175 S HA 0.745 5.213 4.470 -0.003 0.000 0.267 175 S C 0.551 175.176 174.600 0.042 0.000 1.193 175 S CA 0.419 58.638 58.200 0.032 0.000 1.003 175 S CB 1.130 64.348 63.200 0.031 0.000 1.073 175 S HN 1.672 nan 8.310 nan 0.000 0.553 176 V N 0.812 120.752 119.914 0.043 0.000 2.823 176 V HA 0.728 4.847 4.120 -0.003 0.000 0.312 176 V C -1.047 175.091 176.094 0.074 0.000 1.072 176 V CA -0.965 61.370 62.300 0.057 0.000 0.937 176 V CB 1.508 33.353 31.823 0.037 0.000 1.013 176 V HN 0.766 nan 8.190 nan 0.000 0.430 177 Q N 3.480 123.351 119.800 0.118 0.000 2.398 177 Q HA 0.556 4.894 4.340 -0.003 0.000 0.251 177 Q C -1.002 175.090 176.000 0.153 0.000 0.999 177 Q CA -0.308 55.593 55.803 0.165 0.000 0.874 177 Q CB 1.091 29.974 28.738 0.241 0.000 1.215 177 Q HN 0.895 nan 8.270 nan 0.000 0.470 178 L N 2.561 123.838 121.223 0.089 0.000 2.426 178 L HA 0.578 4.916 4.340 -0.003 0.000 0.271 178 L C -0.164 176.705 176.870 -0.001 0.000 1.169 178 L CA -0.542 54.307 54.840 0.015 0.000 0.836 178 L CB 0.890 42.947 42.059 -0.002 0.000 1.112 178 L HN 0.813 nan 8.230 nan 0.000 0.465 179 A N 2.749 125.484 122.820 -0.143 0.000 2.605 179 A HA 0.308 4.626 4.320 -0.003 0.000 0.293 179 A C -0.843 176.598 177.584 -0.239 0.000 1.216 179 A CA -0.679 51.132 52.037 -0.377 0.000 0.742 179 A CB 0.417 19.157 19.000 -0.434 0.000 1.170 179 A HN 0.630 nan 8.150 nan 0.000 0.443 180 D N 2.081 122.350 120.400 -0.219 0.000 2.339 180 D HA 0.265 4.904 4.640 -0.003 0.000 0.241 180 D C -0.627 175.546 176.300 -0.212 0.000 1.183 180 D CA 0.589 54.505 54.000 -0.140 0.000 0.859 180 D CB 0.562 41.391 40.800 0.049 0.000 1.067 180 D HN 0.564 nan 8.370 nan 0.000 0.484 181 H N 1.891 120.550 119.070 -0.686 0.000 2.467 181 H HA 0.293 4.849 4.556 -0.000 0.000 0.326 181 H C -0.700 174.125 175.328 -0.839 0.000 1.094 181 H CA -0.159 55.424 56.048 -0.776 0.000 1.253 181 H CB 0.564 29.419 29.762 -1.513 0.000 1.439 181 H HN 0.297 nan 8.280 nan 0.000 0.479 182 Y N 1.372 121.617 120.300 -0.092 0.000 2.376 182 Y HA 0.357 4.907 4.550 -0.000 0.000 0.340 182 Y C 0.036 175.949 175.900 0.022 0.000 0.965 182 Y CA -0.651 57.453 58.100 0.007 0.000 1.078 182 Y CB 1.785 40.295 38.460 0.083 0.000 1.193 182 Y HN 0.547 nan 8.280 nan 0.000 0.452 183 Q N 2.587 122.487 119.800 0.167 0.000 2.379 183 Q HA 0.541 4.880 4.340 -0.003 0.000 0.278 183 Q C -1.898 174.186 176.000 0.140 0.000 1.068 183 Q CA -0.942 54.961 55.803 0.166 0.000 0.816 183 Q CB 2.710 31.582 28.738 0.223 0.000 1.387 183 Q HN 0.804 nan 8.270 nan 0.000 0.413 184 Q N 1.801 121.673 119.800 0.120 0.000 2.315 184 Q HA 0.488 4.827 4.340 -0.003 0.000 0.273 184 Q C -1.831 174.217 176.000 0.080 0.000 1.053 184 Q CA -0.603 55.242 55.803 0.071 0.000 0.817 184 Q CB 1.889 30.669 28.738 0.069 0.000 1.326 184 Q HN 0.623 nan 8.270 nan 0.000 0.423 185 N N 0.829 119.531 118.700 0.003 0.000 2.284 185 N HA 0.607 5.345 4.740 -0.003 0.000 0.300 185 N C -1.662 173.855 175.510 0.012 0.000 1.047 185 N CA -0.463 52.614 53.050 0.045 0.000 0.821 185 N CB 2.237 40.704 38.487 -0.033 0.000 1.337 185 N HN 0.549 nan 8.380 nan 0.000 0.482 186 T N -1.824 112.858 114.554 0.213 0.000 2.912 186 T HA 0.601 4.949 4.350 -0.003 0.000 0.299 186 T C -3.061 171.871 174.700 0.386 0.000 1.052 186 T CA -2.036 60.209 62.100 0.242 0.000 0.996 186 T CB 2.259 71.212 68.868 0.142 0.000 1.070 186 T HN 0.157 nan 8.240 nan 0.000 0.465 187 P HA 0.295 nan 4.420 nan 0.000 0.269 187 P C 0.520 177.933 177.300 0.187 0.000 1.209 187 P CA -0.462 62.800 63.100 0.269 0.000 0.776 187 P CB 1.121 32.917 31.700 0.159 0.000 0.876 188 I N 0.693 121.355 120.570 0.154 0.000 2.480 188 I HA 0.004 4.172 4.170 -0.003 0.000 0.251 188 I C 1.707 177.870 176.117 0.078 0.000 1.124 188 I CA 0.822 62.186 61.300 0.108 0.000 1.444 188 I CB -0.575 37.478 38.000 0.088 0.000 1.098 188 I HN 0.442 nan 8.210 nan 0.000 0.428 189 G N -0.242 108.599 108.800 0.067 0.000 2.634 189 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.255 189 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.255 189 G C 0.014 174.942 174.900 0.046 0.000 1.205 189 G CA -0.032 45.096 45.100 0.047 0.000 0.884 189 G HN 0.139 nan 8.290 nan 0.000 0.549 190 D N -1.105 119.315 120.400 0.034 0.000 2.360 190 D HA 0.158 4.796 4.640 -0.003 0.000 0.210 190 D C 1.565 177.881 176.300 0.026 0.000 1.047 190 D CA 0.408 54.427 54.000 0.032 0.000 0.854 190 D CB -0.119 40.697 40.800 0.026 0.000 0.936 190 D HN 0.471 nan 8.370 nan 0.000 0.514 191 G N 0.575 109.386 108.800 0.019 0.000 2.599 191 G HA2 0.397 4.356 3.960 -0.003 0.000 0.264 191 G HA3 0.397 4.356 3.960 -0.003 0.000 0.264 191 G C -2.116 172.789 174.900 0.009 0.000 1.200 191 G CA -0.866 44.240 45.100 0.010 0.000 0.896 191 G HN 0.073 nan 8.290 nan 0.000 0.536 192 P HA 0.315 nan 4.420 nan 0.000 0.269 192 P C -0.160 177.129 177.300 -0.017 0.000 1.209 192 P CA -0.253 62.848 63.100 0.000 0.000 0.776 192 P CB 1.134 32.831 31.700 -0.005 0.000 0.876 193 V N -0.650 119.260 119.914 -0.006 0.000 3.040 193 V HA 0.500 4.619 4.120 -0.003 0.000 0.312 193 V C -0.327 175.760 176.094 -0.011 0.000 1.115 193 V CA -1.330 60.943 62.300 -0.045 0.000 0.998 193 V CB 1.610 33.405 31.823 -0.047 0.000 1.042 193 V HN 0.260 nan 8.190 nan 0.000 0.433 194 L N 2.824 124.016 121.223 -0.052 0.000 2.361 194 L HA 0.416 4.755 4.340 -0.003 0.000 0.278 194 L C -0.442 176.483 176.870 0.091 0.000 1.113 194 L CA -0.040 54.785 54.840 -0.025 0.000 0.849 194 L CB 0.569 42.562 42.059 -0.111 0.000 1.155 194 L HN 0.487 nan 8.230 nan 0.000 0.452 195 L N 6.498 127.770 121.223 0.081 0.000 2.265 195 L HA 0.463 4.801 4.340 -0.003 0.000 0.289 195 L C -1.892 175.047 176.870 0.116 0.000 1.033 195 L CA -1.820 53.077 54.840 0.095 0.000 0.814 195 L CB 1.405 43.501 42.059 0.061 0.000 1.203 195 L HN 0.419 nan 8.230 nan 0.000 0.423 196 P HA 0.181 nan 4.420 nan 0.000 0.276 196 P C -1.000 176.424 177.300 0.208 0.000 1.244 196 P CA -0.593 62.682 63.100 0.293 0.000 0.801 196 P CB 1.162 33.074 31.700 0.355 0.000 1.006 197 D N 0.921 121.386 120.400 0.108 0.000 2.368 197 D HA 0.069 4.708 4.640 -0.003 0.000 0.240 197 D C 0.298 176.655 176.300 0.095 0.000 1.169 197 D CA 0.241 54.222 54.000 -0.032 0.000 0.906 197 D CB 0.069 40.722 40.800 -0.246 0.000 1.187 197 D HN 0.252 nan 8.370 nan 0.000 0.435 198 N N 2.052 120.807 118.700 0.092 0.000 2.359 198 N HA -0.004 4.734 4.740 -0.003 0.000 0.261 198 N C 0.217 175.850 175.510 0.204 0.000 1.267 198 N CA 0.629 53.761 53.050 0.136 0.000 0.864 198 N CB 0.133 38.687 38.487 0.112 0.000 1.063 198 N HN 0.463 nan 8.380 nan 0.000 0.474 199 H N -0.534 118.577 119.070 0.068 0.000 3.054 199 H HA 0.452 5.006 4.556 -0.004 0.000 0.271 199 H C -1.190 174.162 175.328 0.041 0.000 1.551 199 H CA -0.852 55.204 56.048 0.013 0.000 1.196 199 H CB 0.718 30.413 29.762 -0.111 0.000 1.867 199 H HN 0.496 nan 8.280 nan 0.000 0.637 200 Y N -0.490 119.681 120.300 -0.215 0.000 2.588 200 Y HA 0.690 5.238 4.550 -0.004 0.000 0.343 200 Y C -1.779 173.947 175.900 -0.291 0.000 1.065 200 Y CA -1.446 56.354 58.100 -0.499 0.000 1.038 200 Y CB 1.525 39.341 38.460 -1.074 0.000 1.297 200 Y HN 0.511 nan 8.280 nan 0.000 0.467 201 L N 2.959 124.132 121.223 -0.084 0.000 2.307 201 L HA 0.580 4.918 4.340 -0.003 0.000 0.284 201 L C -0.614 176.297 176.870 0.068 0.000 1.023 201 L CA -0.922 53.862 54.840 -0.093 0.000 0.810 201 L CB 2.038 44.067 42.059 -0.050 0.000 1.231 201 L HN 0.771 nan 8.230 nan 0.000 0.423 202 S N 2.147 117.857 115.700 0.017 0.000 2.457 202 S HA 0.548 5.016 4.470 -0.003 0.000 0.289 202 S C -0.904 173.705 174.600 0.015 0.000 1.163 202 S CA -0.524 57.742 58.200 0.111 0.000 1.078 202 S CB 0.673 63.946 63.200 0.122 0.000 0.987 202 S HN 0.246 nan 8.310 nan 0.000 0.482 203 Y N 1.704 122.021 120.300 0.029 0.000 2.360 203 Y HA 0.469 5.015 4.550 -0.006 0.000 0.337 203 Y C 0.312 176.273 175.900 0.102 0.000 1.039 203 Y CA -0.612 57.519 58.100 0.052 0.000 1.109 203 Y CB 1.490 39.965 38.460 0.025 0.000 1.201 203 Y HN 0.550 nan 8.280 nan 0.000 0.458 204 Q N 1.438 121.395 119.800 0.262 0.000 2.353 204 Q HA 0.692 5.031 4.340 -0.003 0.000 0.268 204 Q C -1.324 174.832 176.000 0.259 0.000 1.045 204 Q CA -0.772 55.183 55.803 0.253 0.000 0.811 204 Q CB 2.290 31.164 28.738 0.227 0.000 1.305 204 Q HN 0.527 nan 8.270 nan 0.000 0.447 205 S N 0.932 116.770 115.700 0.229 0.000 2.614 205 S HA 0.841 5.310 4.470 -0.003 0.000 0.288 205 S C -1.401 173.278 174.600 0.132 0.000 1.137 205 S CA -0.818 57.460 58.200 0.130 0.000 0.992 205 S CB 1.642 64.811 63.200 -0.051 0.000 1.026 205 S HN 0.634 nan 8.310 nan 0.000 0.486 206 A N 3.672 126.542 122.820 0.083 0.000 2.330 206 A HA 0.812 5.130 4.320 -0.003 0.000 0.313 206 A C -0.863 176.728 177.584 0.012 0.000 1.124 206 A CA -0.647 51.434 52.037 0.074 0.000 0.774 206 A CB 0.614 19.674 19.000 0.099 0.000 1.198 206 A HN 0.790 nan 8.150 nan 0.000 0.465 207 L N 2.435 123.631 121.223 -0.044 0.000 2.317 207 L HA 0.743 5.082 4.340 -0.003 0.000 0.281 207 L C 0.451 177.313 176.870 -0.014 0.000 1.024 207 L CA -0.407 54.337 54.840 -0.160 0.000 0.810 207 L CB 1.865 43.549 42.059 -0.625 0.000 1.240 207 L HN 0.936 nan 8.230 nan 0.000 0.427 208 S N 1.617 117.389 115.700 0.119 0.000 2.776 208 S HA 0.692 5.161 4.470 -0.003 0.000 0.292 208 S C -1.291 173.423 174.600 0.190 0.000 1.187 208 S CA -1.121 57.211 58.200 0.219 0.000 0.834 208 S CB 2.622 65.888 63.200 0.111 0.000 1.199 208 S HN 0.371 nan 8.310 nan 0.000 0.514 209 K N 0.989 121.452 120.400 0.106 0.000 2.318 209 K HA 0.474 4.793 4.320 -0.003 0.000 0.249 209 K C -1.663 175.058 176.600 0.202 0.000 0.942 209 K CA -0.520 55.807 56.287 0.067 0.000 0.808 209 K CB 1.793 34.251 32.500 -0.070 0.000 1.189 209 K HN 0.801 nan 8.250 nan 0.000 0.428 210 D N 3.602 124.256 120.400 0.424 0.000 2.336 210 D HA 0.124 4.763 4.640 -0.003 0.000 0.249 210 D C -1.406 174.915 176.300 0.035 0.000 1.213 210 D CA -2.068 51.983 54.000 0.085 0.000 0.870 210 D CB 1.132 41.860 40.800 -0.121 0.000 1.076 210 D HN 0.077 nan 8.370 nan 0.000 0.483 211 P HA -0.132 nan 4.420 nan 0.000 0.218 211 P C 0.361 177.649 177.300 -0.019 0.000 1.146 211 P CA 0.784 63.889 63.100 0.008 0.000 0.813 211 P CB 0.367 32.069 31.700 0.003 0.000 0.778 212 N N -0.363 118.306 118.700 -0.051 0.000 2.322 212 N HA 0.004 4.743 4.740 -0.003 0.000 0.194 212 N C 0.276 175.722 175.510 -0.106 0.000 1.126 212 N CA 0.360 53.370 53.050 -0.066 0.000 0.845 212 N CB 0.011 38.459 38.487 -0.065 0.000 0.976 212 N HN 0.241 nan 8.380 nan 0.000 0.475 213 E N 0.876 120.974 120.200 -0.170 0.000 2.133 213 E HA 0.223 4.572 4.350 -0.003 0.000 0.274 213 E C 0.340 176.862 176.600 -0.130 0.000 0.930 213 E CA -0.258 55.976 56.400 -0.276 0.000 0.770 213 E CB 0.947 30.185 29.700 -0.771 0.000 1.104 213 E HN -0.088 nan 8.360 nan 0.000 0.403 214 K N 3.077 123.438 120.400 -0.065 0.000 2.314 214 K HA 0.174 4.492 4.320 -0.003 0.000 0.198 214 K C 0.339 176.966 176.600 0.046 0.000 1.045 214 K CA 0.165 56.454 56.287 0.003 0.000 0.988 214 K CB 0.296 32.794 32.500 -0.003 0.000 0.783 214 K HN 0.331 nan 8.250 nan 0.000 0.484 215 R N 1.691 122.213 120.500 0.037 0.000 2.679 215 R HA 0.024 4.362 4.340 -0.003 0.000 0.269 215 R C -0.105 176.328 176.300 0.223 0.000 1.076 215 R CA -0.425 55.736 56.100 0.102 0.000 1.160 215 R CB 0.252 30.598 30.300 0.076 0.000 1.054 215 R HN -0.042 nan 8.270 nan 0.000 0.507 216 D N 1.860 122.413 120.400 0.254 0.000 2.383 216 D HA 0.015 4.654 4.640 -0.003 0.000 0.252 216 D C -0.512 176.088 176.300 0.500 0.000 1.166 216 D CA 0.567 54.783 54.000 0.361 0.000 0.879 216 D CB 0.374 41.379 40.800 0.342 0.000 1.164 216 D HN 0.532 nan 8.370 nan 0.000 0.462 217 H N 1.679 120.778 119.070 0.048 0.000 2.990 217 H HA 0.504 5.059 4.556 -0.002 0.000 0.336 217 H C -1.686 172.985 175.328 -1.096 0.000 1.306 217 H CA -1.131 54.659 56.048 -0.430 0.000 1.118 217 H CB 0.912 30.553 29.762 -0.201 0.000 1.856 217 H HN 0.423 nan 8.280 nan 0.000 0.538 218 M N 2.438 121.403 119.600 -1.058 0.000 2.324 218 M HA 0.438 4.916 4.480 -0.003 0.000 0.288 218 M C -2.024 174.198 176.300 -0.130 0.000 1.097 218 M CA -0.809 54.079 55.300 -0.687 0.000 0.928 218 M CB 2.051 34.228 32.600 -0.705 0.000 1.648 218 M HN 0.383 nan 8.290 nan 0.000 0.460 219 V N 5.314 125.215 119.914 -0.021 0.000 2.394 219 V HA 0.549 4.667 4.120 -0.003 0.000 0.282 219 V C -0.903 175.211 176.094 0.033 0.000 1.031 219 V CA -0.691 61.617 62.300 0.013 0.000 0.881 219 V CB 1.500 33.342 31.823 0.031 0.000 0.982 219 V HN 0.744 nan 8.190 nan 0.000 0.451 220 L N 6.661 127.909 121.223 0.041 0.000 2.381 220 L HA 0.743 5.081 4.340 -0.003 0.000 0.274 220 L C -1.156 175.707 176.870 -0.012 0.000 0.988 220 L CA -0.493 54.384 54.840 0.062 0.000 0.824 220 L CB 1.661 43.860 42.059 0.232 0.000 1.263 220 L HN 0.597 nan 8.230 nan 0.000 0.410 221 L N 4.470 125.673 121.223 -0.033 0.000 2.349 221 L HA 0.646 4.984 4.340 -0.003 0.000 0.278 221 L C -0.984 175.814 176.870 -0.121 0.000 0.996 221 L CA 0.144 54.916 54.840 -0.113 0.000 0.825 221 L CB 1.601 43.621 42.059 -0.066 0.000 1.243 221 L HN 0.737 nan 8.230 nan 0.000 0.412 222 E N 4.202 124.254 120.200 -0.247 0.000 2.266 222 E HA 0.469 4.818 4.350 -0.003 0.000 0.268 222 E C -1.700 174.637 176.600 -0.439 0.000 0.879 222 E CA -0.554 55.760 56.400 -0.144 0.000 0.762 222 E CB 2.185 31.889 29.700 0.007 0.000 1.199 222 E HN 0.433 nan 8.360 nan 0.000 0.422 223 F N 1.129 121.079 119.950 0.001 0.000 2.495 223 F HA 0.454 4.981 4.527 0.001 0.000 0.327 223 F C -0.325 175.379 175.800 -0.159 0.000 1.103 223 F CA -0.797 57.178 58.000 -0.042 0.000 0.949 223 F CB 1.723 40.717 39.000 -0.011 0.000 1.142 223 F HN 0.075 nan 8.300 nan 0.000 0.457 224 V N 2.080 121.943 119.914 -0.085 0.000 2.623 224 V HA 0.593 4.712 4.120 -0.003 0.000 0.304 224 V C -0.765 175.194 176.094 -0.225 0.000 1.054 224 V CA -0.656 61.418 62.300 -0.377 0.000 0.882 224 V CB 2.093 33.484 31.823 -0.720 0.000 1.002 224 V HN 0.804 nan 8.190 nan 0.000 0.424 225 T N 3.415 117.824 114.554 -0.241 0.000 2.879 225 T HA 0.721 5.069 4.350 -0.003 0.000 0.290 225 T C 0.045 174.541 174.700 -0.341 0.000 0.993 225 T CA -0.318 61.648 62.100 -0.222 0.000 0.975 225 T CB 1.828 70.621 68.868 -0.126 0.000 0.981 225 T HN 0.969 nan 8.240 nan 0.000 0.439 226 A N 2.327 124.835 122.820 -0.520 0.000 2.371 226 A HA 0.891 5.209 4.320 -0.003 0.000 0.257 226 A C 0.346 177.608 177.584 -0.536 0.000 1.089 226 A CA -0.206 51.429 52.037 -0.670 0.000 0.794 226 A CB 0.107 18.275 19.000 -1.386 0.000 1.029 226 A HN 1.300 nan 8.150 nan 0.000 0.488 227 A N -0.407 122.016 122.820 -0.663 0.000 2.557 227 A HA 0.790 5.109 4.320 -0.003 0.000 0.292 227 A C 0.578 177.721 177.584 -0.736 0.000 1.139 227 A CA -0.002 51.637 52.037 -0.664 0.000 0.665 227 A CB 0.132 18.694 19.000 -0.730 0.000 1.285 227 A HN 2.630 nan 8.150 nan 0.000 0.433 228 G N -1.372 107.199 108.800 -0.382 0.000 2.179 228 G HA2 -0.106 3.853 3.960 -0.003 0.000 0.220 228 G HA3 -0.106 3.853 3.960 -0.003 0.000 0.220 228 G C -0.052 174.863 174.900 0.025 0.000 0.990 228 G CA 0.198 45.246 45.100 -0.086 0.000 0.646 228 G HN 1.087 nan 8.290 nan 0.000 0.517 229 I N 3.334 123.904 120.570 -0.000 0.000 2.412 229 I HA 0.295 4.464 4.170 -0.003 0.000 0.279 229 I C 1.315 177.542 176.117 0.183 0.000 1.063 229 I CA -0.115 61.218 61.300 0.055 0.000 1.193 229 I CB 0.860 38.836 38.000 -0.041 0.000 1.370 229 I HN 0.300 nan 8.210 nan 0.000 0.479 230 T N 0.000 114.614 114.554 0.100 0.000 3.816 230 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 230 T CA 0.000 62.117 62.100 0.028 0.000 1.349 230 T CB 0.000 68.876 68.868 0.014 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658