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 3dqk_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 0.000 176.280 176.300 -0.034 0.000 2.045 -2 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 -2 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 -1 P HA -0.120 nan 4.420 nan 0.000 0.222 -1 P C 1.444 178.724 177.300 -0.034 0.000 1.142 -1 P CA 0.692 63.775 63.100 -0.028 0.000 0.788 -1 P CB 0.221 31.906 31.700 -0.024 0.000 0.767 0 M N -0.543 119.033 119.600 -0.040 0.000 2.160 0 M HA -0.066 4.410 4.480 -0.005 0.000 0.264 0 M C 1.830 178.096 176.300 -0.057 0.000 1.073 0 M CA 1.696 56.967 55.300 -0.049 0.000 1.142 0 M CB -1.155 31.411 32.600 -0.056 0.000 1.358 0 M HN -0.300 nan 8.290 nan 0.000 0.422 1 V N -0.394 119.482 119.914 -0.063 0.000 2.287 1 V HA -0.273 3.844 4.120 -0.005 0.000 0.248 1 V C 2.532 178.601 176.094 -0.042 0.000 1.053 1 V CA 2.088 64.348 62.300 -0.067 0.000 1.027 1 V CB -1.431 30.348 31.823 -0.073 0.000 0.646 1 V HN 0.686 nan 8.190 nan 0.000 0.447 2 S N -0.657 115.023 115.700 -0.033 0.000 2.372 2 S HA -0.347 4.120 4.470 -0.005 0.000 0.227 2 S C 2.159 176.748 174.600 -0.019 0.000 1.044 2 S CA 2.411 60.597 58.200 -0.022 0.000 1.050 2 S CB -0.356 62.830 63.200 -0.023 0.000 0.901 2 S HN 0.628 nan 8.310 nan 0.000 0.447 3 K N -0.131 120.254 120.400 -0.025 0.000 2.103 3 K HA -0.093 4.224 4.320 -0.005 0.000 0.207 3 K C 2.107 178.705 176.600 -0.002 0.000 1.048 3 K CA 1.439 57.710 56.287 -0.026 0.000 0.930 3 K CB -0.712 31.769 32.500 -0.032 0.000 0.716 3 K HN 0.458 nan 8.250 nan 0.000 0.444 4 G N 0.637 109.449 108.800 0.020 0.000 2.394 4 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.214 4 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.214 4 G C 1.127 176.114 174.900 0.145 0.000 1.176 4 G CA 0.571 45.730 45.100 0.097 0.000 0.786 4 G HN 0.383 nan 8.290 nan 0.000 0.533 5 E N 0.454 120.692 120.200 0.062 0.000 2.085 5 E HA -0.141 4.206 4.350 -0.005 0.000 0.194 5 E C 2.342 178.983 176.600 0.068 0.000 0.994 5 E CA 1.072 57.513 56.400 0.068 0.000 0.801 5 E CB -0.103 29.611 29.700 0.024 0.000 0.743 5 E HN 0.534 nan 8.360 nan 0.000 0.453 6 E N 0.159 120.372 120.200 0.021 0.000 2.338 6 E HA -0.108 4.239 4.350 -0.005 0.000 0.197 6 E C 1.917 178.475 176.600 -0.070 0.000 1.007 6 E CA 0.368 56.756 56.400 -0.021 0.000 0.849 6 E CB 0.141 29.816 29.700 -0.042 0.000 0.774 6 E HN 0.275 nan 8.360 nan 0.000 0.506 7 L N -0.969 120.208 121.223 -0.077 0.000 2.249 7 L HA 0.032 4.369 4.340 -0.005 0.000 0.207 7 L C 1.083 177.711 176.870 -0.403 0.000 1.090 7 L CA 0.522 55.162 54.840 -0.334 0.000 0.802 7 L CB 0.230 42.000 42.059 -0.481 0.000 0.947 7 L HN 0.106 nan 8.230 nan 0.000 0.453 8 F N -1.181 118.799 119.950 0.051 0.000 2.654 8 F HA 0.052 4.577 4.527 -0.004 0.000 0.303 8 F C 2.217 178.085 175.800 0.113 0.000 1.099 8 F CA 0.171 58.239 58.000 0.113 0.000 1.270 8 F CB -0.185 38.843 39.000 0.046 0.000 1.024 8 F HN -0.011 nan 8.300 nan 0.000 0.548 9 T N -2.441 112.220 114.554 0.177 0.000 2.788 9 T HA 0.060 4.406 4.350 -0.005 0.000 0.268 9 T C 1.485 176.268 174.700 0.139 0.000 1.044 9 T CA 1.171 63.349 62.100 0.129 0.000 1.139 9 T CB -0.492 68.418 68.868 0.070 0.000 0.867 9 T HN 0.228 nan 8.240 nan 0.000 0.454 10 G N 0.572 109.457 108.800 0.142 0.000 3.039 10 G HA2 0.556 4.513 3.960 -0.005 0.000 0.159 10 G HA3 0.556 4.513 3.960 -0.005 0.000 0.159 10 G C -0.971 174.039 174.900 0.184 0.000 1.284 10 G CA -0.624 44.564 45.100 0.147 0.000 0.996 10 G HN 0.278 nan 8.290 nan 0.000 0.592 11 V N 0.346 120.344 119.914 0.140 0.000 2.498 11 V HA 0.430 4.547 4.120 -0.005 0.000 0.279 11 V C -0.204 175.963 176.094 0.120 0.000 1.048 11 V CA -0.362 62.012 62.300 0.122 0.000 0.967 11 V CB 1.130 32.992 31.823 0.064 0.000 0.988 11 V HN 0.335 nan 8.190 nan 0.000 0.473 12 V N 7.639 127.647 119.914 0.156 0.000 2.448 12 V HA 0.405 4.522 4.120 -0.005 0.000 0.295 12 V C -2.255 173.883 176.094 0.073 0.000 1.025 12 V CA -1.986 60.426 62.300 0.187 0.000 0.859 12 V CB 2.030 34.102 31.823 0.415 0.000 0.988 12 V HN 0.738 nan 8.190 nan 0.000 0.431 13 P HA 0.359 nan 4.420 nan 0.000 0.271 13 P C -0.788 176.504 177.300 -0.013 0.000 1.218 13 P CA 0.122 63.217 63.100 -0.008 0.000 0.780 13 P CB 0.866 32.568 31.700 0.004 0.000 0.901 14 I N 1.910 122.437 120.570 -0.071 0.000 2.689 14 I HA 0.446 4.613 4.170 -0.005 0.000 0.299 14 I C -0.471 175.609 176.117 -0.062 0.000 1.059 14 I CA -1.070 60.196 61.300 -0.057 0.000 1.055 14 I CB 2.117 40.052 38.000 -0.108 0.000 1.243 14 I HN 0.140 nan 8.210 nan 0.000 0.425 15 L N 6.261 127.468 121.223 -0.027 0.000 2.385 15 L HA 0.708 5.045 4.340 -0.005 0.000 0.273 15 L C -1.165 175.723 176.870 0.029 0.000 0.990 15 L CA -0.453 54.376 54.840 -0.020 0.000 0.821 15 L CB 1.981 44.035 42.059 -0.009 0.000 1.279 15 L HN 0.308 nan 8.230 nan 0.000 0.412 16 V N 3.712 123.657 119.914 0.052 0.000 2.735 16 V HA 0.701 4.818 4.120 -0.005 0.000 0.310 16 V C -0.894 175.295 176.094 0.158 0.000 1.061 16 V CA -0.669 61.726 62.300 0.158 0.000 0.913 16 V CB 2.009 34.020 31.823 0.312 0.000 1.005 16 V HN 0.698 nan 8.190 nan 0.000 0.428 17 E N 3.733 124.039 120.200 0.177 0.000 2.275 17 E HA 0.563 4.910 4.350 -0.005 0.000 0.270 17 E C -1.415 175.297 176.600 0.187 0.000 0.882 17 E CA -0.514 55.981 56.400 0.160 0.000 0.758 17 E CB 3.182 32.940 29.700 0.097 0.000 1.195 17 E HN 0.604 nan 8.360 nan 0.000 0.419 18 L N 2.258 123.608 121.223 0.212 0.000 2.381 18 L HA 0.479 4.816 4.340 -0.005 0.000 0.274 18 L C -1.286 175.608 176.870 0.040 0.000 0.988 18 L CA -0.572 54.370 54.840 0.170 0.000 0.824 18 L CB 1.489 43.751 42.059 0.338 0.000 1.263 18 L HN 0.215 nan 8.230 nan 0.000 0.410 19 D N 3.888 124.251 120.400 -0.062 0.000 2.303 19 D HA 0.625 5.262 4.640 -0.005 0.000 0.236 19 D C -0.262 175.815 176.300 -0.371 0.000 1.068 19 D CA 0.086 53.978 54.000 -0.181 0.000 0.830 19 D CB 2.102 42.835 40.800 -0.112 0.000 1.109 19 D HN 0.721 nan 8.370 nan 0.000 0.496 20 G N 0.942 109.293 108.800 -0.749 0.000 2.524 20 G HA2 0.480 4.437 3.960 -0.005 0.000 0.310 20 G HA3 0.480 4.437 3.960 -0.005 0.000 0.310 20 G C -1.385 172.973 174.900 -0.904 0.000 1.279 20 G CA -0.520 43.885 45.100 -1.158 0.000 0.974 20 G HN 0.282 nan 8.290 nan 0.000 0.484 21 D N 1.094 121.219 120.400 -0.458 0.000 2.478 21 D HA 0.335 4.972 4.640 -0.005 0.000 0.240 21 D C -1.179 175.121 176.300 0.001 0.000 1.364 21 D CA -0.236 53.673 54.000 -0.150 0.000 0.987 21 D CB 1.851 42.587 40.800 -0.106 0.000 1.328 21 D HN 0.175 nan 8.370 nan 0.000 0.584 22 V N 4.388 124.394 119.914 0.153 0.000 2.357 22 V HA 0.302 4.419 4.120 -0.005 0.000 0.284 22 V C 0.426 176.662 176.094 0.236 0.000 1.018 22 V CA -0.805 61.600 62.300 0.176 0.000 0.841 22 V CB 1.070 32.932 31.823 0.064 0.000 0.991 22 V HN 0.640 nan 8.190 nan 0.000 0.437 23 N N 3.966 122.810 118.700 0.240 0.000 2.696 23 N HA -0.224 4.513 4.740 -0.005 0.000 0.249 23 N C 1.214 176.750 175.510 0.042 0.000 1.090 23 N CA 1.768 54.935 53.050 0.196 0.000 0.716 23 N CB -1.056 37.603 38.487 0.287 0.000 1.020 23 N HN 1.477 nan 8.380 nan 0.000 0.548 24 G N -1.731 107.077 108.800 0.012 0.000 2.162 24 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.260 24 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.260 24 G C -0.282 174.526 174.900 -0.153 0.000 0.976 24 G CA 0.391 45.442 45.100 -0.083 0.000 0.655 24 G HN 0.701 nan 8.290 nan 0.000 0.533 25 H N 1.531 120.633 119.070 0.054 0.000 3.004 25 H HA 0.260 4.813 4.556 -0.005 0.000 0.267 25 H C 0.730 176.151 175.328 0.155 0.000 1.165 25 H CA 0.165 56.261 56.048 0.080 0.000 1.450 25 H CB 0.437 30.230 29.762 0.051 0.000 1.488 25 H HN 0.366 nan 8.280 nan 0.000 0.478 26 K N 3.629 124.135 120.400 0.177 0.000 2.237 26 K HA 0.346 4.663 4.320 -0.005 0.000 0.270 26 K C -0.280 176.469 176.600 0.249 0.000 1.015 26 K CA -0.112 56.236 56.287 0.102 0.000 0.949 26 K CB 0.856 33.365 32.500 0.015 0.000 0.976 26 K HN 0.416 nan 8.250 nan 0.000 0.472 27 F N -2.680 117.259 119.950 -0.018 0.000 2.770 27 F HA 0.458 4.982 4.527 -0.005 0.000 0.313 27 F C -1.281 174.518 175.800 -0.001 0.000 1.154 27 F CA -1.061 56.930 58.000 -0.015 0.000 0.923 27 F CB 1.196 40.165 39.000 -0.052 0.000 1.301 27 F HN 0.237 nan 8.300 nan 0.000 0.449 28 S N 0.976 116.795 115.700 0.198 0.000 2.536 28 S HA 0.858 5.325 4.470 -0.005 0.000 0.287 28 S C -1.406 173.352 174.600 0.264 0.000 1.101 28 S CA -0.773 57.512 58.200 0.141 0.000 0.950 28 S CB 2.099 65.350 63.200 0.084 0.000 1.056 28 S HN 0.661 nan 8.310 nan 0.000 0.481 29 V N 1.964 122.047 119.914 0.282 0.000 2.709 29 V HA 0.602 4.719 4.120 -0.005 0.000 0.308 29 V C -0.477 175.772 176.094 0.258 0.000 1.062 29 V CA -0.642 61.867 62.300 0.347 0.000 0.901 29 V CB 2.240 34.376 31.823 0.522 0.000 1.003 29 V HN 0.850 nan 8.190 nan 0.000 0.425 30 S N 2.009 117.834 115.700 0.209 0.000 2.472 30 S HA 0.859 5.326 4.470 -0.005 0.000 0.303 30 S C 0.192 174.840 174.600 0.079 0.000 1.099 30 S CA -0.408 57.870 58.200 0.128 0.000 1.077 30 S CB 1.814 65.059 63.200 0.075 0.000 1.031 30 S HN 1.144 nan 8.310 nan 0.000 0.487 31 G N 1.363 110.164 108.800 0.002 0.000 2.533 31 G HA2 0.733 4.690 3.960 -0.005 0.000 0.304 31 G HA3 0.733 4.690 3.960 -0.005 0.000 0.304 31 G C -1.572 173.171 174.900 -0.262 0.000 1.263 31 G CA -0.676 44.242 45.100 -0.302 0.000 0.964 31 G HN 0.589 nan 8.290 nan 0.000 0.479 32 E N -0.814 119.169 120.200 -0.363 0.000 2.366 32 E HA 0.647 4.994 4.350 -0.005 0.000 0.278 32 E C -0.122 176.300 176.600 -0.297 0.000 0.923 32 E CA -0.682 55.572 56.400 -0.245 0.000 0.761 32 E CB 2.647 32.244 29.700 -0.172 0.000 1.231 32 E HN 0.963 nan 8.360 nan 0.000 0.443 33 G N 1.467 110.130 108.800 -0.228 0.000 2.441 33 G HA2 0.315 4.272 3.960 -0.005 0.000 0.225 33 G HA3 0.315 4.272 3.960 -0.005 0.000 0.225 33 G C -1.645 173.139 174.900 -0.194 0.000 1.200 33 G CA -0.551 44.416 45.100 -0.221 0.000 0.947 33 G HN 0.570 nan 8.290 nan 0.000 0.484 34 E N -1.066 118.998 120.200 -0.227 0.000 2.392 34 E HA 0.609 4.956 4.350 -0.005 0.000 0.279 34 E C -0.584 175.784 176.600 -0.387 0.000 0.964 34 E CA -0.848 55.409 56.400 -0.238 0.000 0.777 34 E CB 1.871 31.486 29.700 -0.141 0.000 1.249 34 E HN 1.165 nan 8.360 nan 0.000 0.449 35 G N 0.388 108.842 108.800 -0.576 0.000 2.481 35 G HA2 0.477 4.434 3.960 -0.005 0.000 0.315 35 G HA3 0.477 4.434 3.960 -0.005 0.000 0.315 35 G C -1.423 173.379 174.900 -0.165 0.000 1.231 35 G CA -0.457 44.146 45.100 -0.829 0.000 0.968 35 G HN 0.445 nan 8.290 nan 0.000 0.482 36 D N 0.954 121.385 120.400 0.051 0.000 2.363 36 D HA 0.427 5.064 4.640 -0.005 0.000 0.258 36 D C 1.142 177.634 176.300 0.320 0.000 1.259 36 D CA -0.145 54.013 54.000 0.264 0.000 0.921 36 D CB 1.139 42.096 40.800 0.262 0.000 1.201 36 D HN 0.364 nan 8.370 nan 0.000 0.524 37 A N 1.844 124.921 122.820 0.428 0.000 2.070 37 A HA -0.105 4.212 4.320 -0.005 0.000 0.220 37 A C 1.985 179.628 177.584 0.097 0.000 1.159 37 A CA 1.410 53.625 52.037 0.298 0.000 0.656 37 A CB -0.281 18.871 19.000 0.253 0.000 0.800 37 A HN 0.497 nan 8.150 nan 0.000 0.453 38 T N -1.020 113.541 114.554 0.011 0.000 2.759 38 T HA -0.165 4.182 4.350 -0.005 0.000 0.269 38 T C 1.106 175.448 174.700 -0.597 0.000 1.042 38 T CA 1.864 63.763 62.100 -0.336 0.000 1.140 38 T CB -0.405 68.148 68.868 -0.525 0.000 0.864 38 T HN 0.696 nan 8.240 nan 0.000 0.455 39 Y N -0.059 120.318 120.300 0.129 0.000 2.458 39 Y HA 0.447 4.992 4.550 -0.007 0.000 0.256 39 Y C 1.764 177.773 175.900 0.182 0.000 1.159 39 Y CA -0.580 57.608 58.100 0.147 0.000 1.261 39 Y CB -0.178 38.382 38.460 0.167 0.000 1.119 39 Y HN 0.229 nan 8.280 nan 0.000 0.524 40 G N 1.380 110.285 108.800 0.174 0.000 2.225 40 G HA2 -0.367 3.590 3.960 -0.005 0.000 0.267 40 G HA3 -0.367 3.590 3.960 -0.005 0.000 0.267 40 G C 0.120 175.080 174.900 0.100 0.000 1.024 40 G CA 0.499 45.676 45.100 0.129 0.000 0.784 40 G HN 0.386 nan 8.290 nan 0.000 0.507 41 K N -0.400 120.051 120.400 0.084 0.000 2.206 41 K HA 0.728 5.045 4.320 -0.005 0.000 0.264 41 K C -0.419 176.034 176.600 -0.247 0.000 0.967 41 K CA -0.927 55.242 56.287 -0.195 0.000 0.844 41 K CB 0.601 33.072 32.500 -0.048 0.000 1.099 41 K HN 0.055 nan 8.250 nan 0.000 0.441 42 L N 2.833 123.833 121.223 -0.371 0.000 2.386 42 L HA 0.463 4.800 4.340 -0.005 0.000 0.271 42 L C -0.735 175.961 176.870 -0.290 0.000 0.993 42 L CA -0.382 54.272 54.840 -0.311 0.000 0.819 42 L CB 2.354 44.292 42.059 -0.202 0.000 1.294 42 L HN 0.622 nan 8.230 nan 0.000 0.414 43 T N 4.095 118.498 114.554 -0.253 0.000 2.890 43 T HA 0.806 5.153 4.350 -0.005 0.000 0.295 43 T C -0.735 173.829 174.700 -0.226 0.000 0.993 43 T CA -0.331 61.645 62.100 -0.206 0.000 0.979 43 T CB 0.775 69.538 68.868 -0.175 0.000 0.967 43 T HN 0.271 nan 8.240 nan 0.000 0.441 44 L N 2.603 123.683 121.223 -0.239 0.000 2.434 44 L HA 0.657 4.994 4.340 -0.005 0.000 0.260 44 L C -0.517 176.051 176.870 -0.503 0.000 0.983 44 L CA -0.938 53.646 54.840 -0.427 0.000 0.820 44 L CB 2.637 44.394 42.059 -0.503 0.000 1.361 44 L HN 0.368 nan 8.230 nan 0.000 0.410 45 K N 1.923 121.942 120.400 -0.636 0.000 2.397 45 K HA 0.649 4.965 4.320 -0.005 0.000 0.253 45 K C -1.832 174.347 176.600 -0.701 0.000 0.932 45 K CA -0.429 55.551 56.287 -0.512 0.000 0.795 45 K CB 1.325 33.668 32.500 -0.262 0.000 1.159 45 K HN 0.317 nan 8.250 nan 0.000 0.424 46 F N 4.228 124.042 119.950 -0.228 0.000 2.480 46 F HA 0.538 5.061 4.527 -0.006 0.000 0.329 46 F C -0.042 175.686 175.800 -0.120 0.000 1.091 46 F CA -0.801 57.051 58.000 -0.247 0.000 0.972 46 F CB 1.457 40.204 39.000 -0.421 0.000 1.150 46 F HN 0.252 nan 8.300 nan 0.000 0.467 47 I N 2.273 122.982 120.570 0.231 0.000 2.499 47 I HA 0.237 4.404 4.170 -0.005 0.000 0.288 47 I C -0.983 175.378 176.117 0.407 0.000 1.048 47 I CA -0.629 60.831 61.300 0.268 0.000 1.062 47 I CB 1.880 39.949 38.000 0.114 0.000 1.238 47 I HN 0.587 nan 8.210 nan 0.000 0.426 48 C N 5.083 124.695 119.300 0.521 0.000 2.540 48 C HA 0.231 4.688 4.460 -0.005 0.000 0.377 48 C C 1.788 176.922 174.990 0.241 0.000 1.274 48 C CA 0.013 59.257 59.018 0.377 0.000 1.718 48 C CB -0.724 27.196 27.740 0.299 0.000 2.391 48 C HN 0.949 nan 8.230 nan 0.000 0.565 49 T N 0.610 115.281 114.554 0.195 0.000 3.107 49 T HA -0.003 4.344 4.350 -0.005 0.000 0.249 49 T C 1.105 175.872 174.700 0.111 0.000 1.096 49 T CA 0.889 63.068 62.100 0.133 0.000 1.012 49 T CB -0.324 68.611 68.868 0.111 0.000 0.977 49 T HN 0.834 nan 8.240 nan 0.000 0.527 50 T N -2.614 112.018 114.554 0.129 0.000 3.054 50 T HA 0.633 4.980 4.350 -0.005 0.000 0.255 50 T C 1.306 176.062 174.700 0.093 0.000 1.035 50 T CA 0.190 62.354 62.100 0.107 0.000 0.941 50 T CB 0.303 69.247 68.868 0.128 0.000 1.026 50 T HN 0.817 nan 8.240 nan 0.000 0.533 51 G N 1.623 110.481 108.800 0.097 0.000 2.390 51 G HA2 -0.067 3.890 3.960 -0.005 0.000 0.202 51 G HA3 -0.067 3.890 3.960 -0.005 0.000 0.202 51 G C -1.101 173.842 174.900 0.072 0.000 1.210 51 G CA -0.601 44.544 45.100 0.075 0.000 1.271 51 G HN 0.530 nan 8.290 nan 0.000 0.543 52 K N 0.455 120.873 120.400 0.030 0.000 2.276 52 K HA 0.582 4.899 4.320 -0.005 0.000 0.283 52 K C -0.201 176.348 176.600 -0.086 0.000 1.044 52 K CA -0.613 55.666 56.287 -0.014 0.000 0.944 52 K CB 1.020 33.492 32.500 -0.047 0.000 1.012 52 K HN 0.505 nan 8.250 nan 0.000 0.472 53 L N 7.573 128.692 121.223 -0.173 0.000 2.360 53 L HA 0.231 4.567 4.340 -0.005 0.000 0.276 53 L C -1.830 174.798 176.870 -0.402 0.000 1.121 53 L CA -1.214 53.344 54.840 -0.469 0.000 0.845 53 L CB 1.025 42.575 42.059 -0.848 0.000 1.143 53 L HN 0.620 nan 8.230 nan 0.000 0.452 54 P HA 0.039 nan 4.420 nan 0.000 0.257 54 P C -0.470 176.489 177.300 -0.569 0.000 1.281 54 P CA 0.332 63.206 63.100 -0.376 0.000 0.826 54 P CB 0.117 31.602 31.700 -0.358 0.000 1.237 55 V N -4.768 114.718 119.914 -0.714 0.000 3.074 55 V HA 0.732 4.849 4.120 -0.005 0.000 0.314 55 V C -3.194 172.536 176.094 -0.606 0.000 1.117 55 V CA -3.368 58.477 62.300 -0.757 0.000 1.014 55 V CB 1.506 32.949 31.823 -0.632 0.000 1.057 55 V HN -0.342 nan 8.190 nan 0.000 0.438 56 P HA 0.216 nan 4.420 nan 0.000 0.271 56 P C -0.102 177.141 177.300 -0.094 0.000 1.220 56 P CA 0.196 63.196 63.100 -0.167 0.000 0.768 56 P CB 0.389 32.009 31.700 -0.133 0.000 0.848 57 W N 4.527 125.888 121.300 0.102 0.000 2.305 57 W HA -0.170 4.486 4.660 -0.006 0.000 0.308 57 W C -0.675 175.930 176.519 0.142 0.000 1.226 57 W CA 1.534 58.979 57.345 0.166 0.000 1.253 57 W CB -2.476 27.181 29.460 0.328 0.000 1.146 57 W HN 0.545 nan 8.180 nan 0.000 0.507 58 P HA -0.193 nan 4.420 nan 0.000 0.219 58 P C 1.619 179.101 177.300 0.303 0.000 1.146 58 P CA 2.806 66.122 63.100 0.361 0.000 0.808 58 P CB -0.516 31.353 31.700 0.282 0.000 0.779 59 T N -3.712 110.871 114.554 0.050 0.000 3.007 59 T HA -0.035 4.312 4.350 -0.005 0.000 0.270 59 T C 1.492 176.382 174.700 0.317 0.000 1.107 59 T CA 0.853 63.028 62.100 0.125 0.000 1.118 59 T CB -0.971 67.902 68.868 0.008 0.000 0.889 59 T HN 0.081 nan 8.240 nan 0.000 0.506 60 L N 0.258 121.558 121.223 0.129 0.000 2.585 60 L HA 0.252 4.588 4.340 -0.005 0.000 0.226 60 L C 2.461 179.210 176.870 -0.202 0.000 1.113 60 L CA -0.134 54.593 54.840 -0.188 0.000 0.876 60 L CB -0.049 41.720 42.059 -0.484 0.000 1.072 60 L HN 0.121 nan 8.230 nan 0.000 0.468 61 V N 0.473 120.450 119.914 0.105 0.000 2.295 61 V HA -0.305 3.812 4.120 -0.005 0.000 0.246 61 V C 2.774 178.890 176.094 0.036 0.000 1.049 61 V CA 2.685 65.021 62.300 0.060 0.000 1.024 61 V CB -0.796 30.929 31.823 -0.162 0.000 0.648 61 V HN 0.676 nan 8.190 nan 0.000 0.447 62 T N -3.190 111.437 114.554 0.120 0.000 2.833 62 T HA -0.208 4.139 4.350 -0.005 0.000 0.269 62 T C 1.764 176.535 174.700 0.118 0.000 1.054 62 T CA 1.992 64.168 62.100 0.126 0.000 1.135 62 T CB -0.666 68.391 68.868 0.316 0.000 0.869 62 T HN 0.453 nan 8.240 nan 0.000 0.466 63 T N 1.396 115.967 114.554 0.029 0.000 2.737 63 T HA 0.182 4.529 4.350 -0.005 0.000 0.265 63 T C 0.542 175.242 174.700 0.001 0.000 1.038 63 T CA 0.531 62.601 62.100 -0.050 0.000 1.144 63 T CB -0.425 68.302 68.868 -0.236 0.000 0.866 63 T HN 0.288 nan 8.240 nan 0.000 0.434 69 M N -0.653 118.967 119.600 0.032 0.000 2.460 69 M HA -0.140 4.337 4.480 -0.005 0.000 0.263 69 M C 2.294 178.363 176.300 -0.385 0.000 1.071 69 M CA 1.603 56.675 55.300 -0.380 0.000 1.096 69 M CB -0.412 31.503 32.600 -1.140 0.000 1.408 69 M HN 0.814 nan 8.290 nan 0.000 0.463 70 C N -0.946 118.283 119.300 -0.118 0.000 2.422 70 C HA -0.082 4.374 4.460 -0.005 0.000 0.286 70 C C 1.859 176.456 174.990 -0.654 0.000 1.412 70 C CA -0.080 58.754 59.018 -0.307 0.000 1.786 70 C CB -1.986 25.563 27.740 -0.319 0.000 1.835 70 C HN 0.380 nan 8.230 nan 0.000 0.533 71 F N 1.987 121.868 119.950 -0.115 0.000 2.692 71 F HA 0.465 4.988 4.527 -0.007 0.000 0.303 71 F C 1.714 177.474 175.800 -0.068 0.000 1.114 71 F CA 0.011 57.972 58.000 -0.065 0.000 1.361 71 F CB -0.729 38.288 39.000 0.028 0.000 1.063 71 F HN 0.212 nan 8.300 nan 0.000 0.550 72 A N 1.121 123.954 122.820 0.022 0.000 2.498 72 A HA 0.171 4.488 4.320 -0.005 0.000 0.239 72 A C 0.761 178.386 177.584 0.068 0.000 1.068 72 A CA -0.406 51.624 52.037 -0.012 0.000 0.766 72 A CB 0.057 19.055 19.000 -0.004 0.000 1.003 72 A HN 0.396 nan 8.150 nan 0.000 0.497 73 R N 2.339 122.830 120.500 -0.015 0.000 2.248 73 R HA 0.252 4.589 4.340 -0.005 0.000 0.337 73 R C -1.567 174.693 176.300 -0.067 0.000 1.085 73 R CA -0.082 56.017 56.100 -0.002 0.000 0.934 73 R CB -0.052 30.236 30.300 -0.021 0.000 1.034 73 R HN 0.663 nan 8.270 nan 0.000 0.465 74 Y N 6.388 126.636 120.300 -0.087 0.000 2.404 74 Y HA 0.244 4.794 4.550 -0.000 0.000 0.344 74 Y C -1.666 174.158 175.900 -0.127 0.000 0.995 74 Y CA -2.214 55.817 58.100 -0.114 0.000 1.201 74 Y CB 0.879 39.270 38.460 -0.115 0.000 1.151 74 Y HN 0.593 nan 8.280 nan 0.000 0.517 75 P HA -0.148 nan 4.420 nan 0.000 0.267 75 P C 0.948 178.208 177.300 -0.068 0.000 1.201 75 P CA 0.227 63.283 63.100 -0.074 0.000 0.775 75 P CB 0.824 32.444 31.700 -0.133 0.000 0.854 76 D N 1.631 122.037 120.400 0.009 0.000 2.116 76 D HA -0.255 4.382 4.640 -0.005 0.000 0.193 76 D C 1.371 177.682 176.300 0.019 0.000 0.998 76 D CA 1.443 55.455 54.000 0.020 0.000 0.836 76 D CB -0.147 40.680 40.800 0.044 0.000 0.951 76 D HN 0.615 nan 8.370 nan 0.000 0.449 77 H N -0.279 118.801 119.070 0.018 0.000 2.543 77 H HA -0.043 4.509 4.556 -0.007 0.000 0.286 77 H C 1.443 176.801 175.328 0.050 0.000 1.037 77 H CA 0.578 56.640 56.048 0.024 0.000 1.250 77 H CB -0.407 29.368 29.762 0.022 0.000 1.373 77 H HN 0.282 nan 8.280 nan 0.000 0.580 78 M N 0.351 119.729 119.600 -0.371 0.000 2.356 78 M HA 0.112 4.589 4.480 -0.005 0.000 0.262 78 M C 1.250 177.529 176.300 -0.034 0.000 1.097 78 M CA -0.228 54.973 55.300 -0.166 0.000 0.991 78 M CB 0.578 33.025 32.600 -0.254 0.000 1.450 78 M HN -0.062 nan 8.290 nan 0.000 0.495 79 K N 0.871 121.219 120.400 -0.087 0.000 2.152 79 K HA -0.152 4.165 4.320 -0.005 0.000 0.206 79 K C 1.450 177.902 176.600 -0.248 0.000 1.048 79 K CA 1.365 57.568 56.287 -0.140 0.000 0.933 79 K CB -0.229 32.212 32.500 -0.100 0.000 0.721 79 K HN 0.482 nan 8.250 nan 0.000 0.447 80 Q N -0.267 119.344 119.800 -0.314 0.000 2.500 80 Q HA -0.090 4.247 4.340 -0.005 0.000 0.213 80 Q C 0.680 176.318 176.000 -0.602 0.000 0.974 80 Q CA 0.775 56.310 55.803 -0.446 0.000 0.918 80 Q CB 0.117 28.587 28.738 -0.446 0.000 0.980 80 Q HN 0.410 nan 8.270 nan 0.000 0.505 81 H N -1.207 117.757 119.070 -0.177 0.000 2.592 81 H HA 0.127 4.680 4.556 -0.005 0.000 0.279 81 H C -0.402 174.730 175.328 -0.327 0.000 1.089 81 H CA -0.059 55.877 56.048 -0.187 0.000 1.150 81 H CB 0.502 30.139 29.762 -0.209 0.000 1.575 81 H HN 0.077 nan 8.280 nan 0.000 0.547 82 D N 0.972 121.068 120.400 -0.506 0.000 2.500 82 D HA -0.047 4.590 4.640 -0.005 0.000 0.219 82 D C 1.016 177.085 176.300 -0.385 0.000 1.137 82 D CA -0.572 52.919 54.000 -0.847 0.000 0.946 82 D CB -0.321 39.811 40.800 -1.113 0.000 1.022 82 D HN 0.084 nan 8.370 nan 0.000 0.518 83 F N 3.340 123.012 119.950 -0.464 0.000 2.134 83 F HA -0.162 4.361 4.527 -0.006 0.000 0.299 83 F C 1.162 176.701 175.800 -0.435 0.000 1.097 83 F CA 1.430 59.138 58.000 -0.486 0.000 1.264 83 F CB -0.195 38.395 39.000 -0.682 0.000 1.001 83 F HN 0.213 nan 8.300 nan 0.000 0.479 84 F N 1.068 120.925 119.950 -0.155 0.000 2.102 84 F HA -0.139 4.385 4.527 -0.005 0.000 0.298 84 F C 2.371 178.073 175.800 -0.163 0.000 1.105 84 F CA 1.721 59.611 58.000 -0.183 0.000 1.239 84 F CB -1.032 37.962 39.000 -0.010 0.000 0.991 84 F HN -0.137 nan 8.300 nan 0.000 0.474 85 K N 0.243 120.580 120.400 -0.105 0.000 2.097 85 K HA -0.113 4.204 4.320 -0.005 0.000 0.205 85 K C 2.323 178.882 176.600 -0.069 0.000 1.050 85 K CA 1.457 57.664 56.287 -0.132 0.000 0.938 85 K CB -0.434 31.905 32.500 -0.268 0.000 0.718 85 K HN 0.325 nan 8.250 nan 0.000 0.442 86 S N 1.120 116.695 115.700 -0.209 0.000 2.399 86 S HA -0.114 4.353 4.470 -0.005 0.000 0.231 86 S C 2.186 176.669 174.600 -0.195 0.000 1.022 86 S CA 1.015 59.094 58.200 -0.202 0.000 0.983 86 S CB -0.207 62.844 63.200 -0.249 0.000 0.803 86 S HN 0.274 nan 8.310 nan 0.000 0.480 87 A N 1.324 123.968 122.820 -0.294 0.000 2.168 87 A HA 0.304 4.621 4.320 -0.005 0.000 0.215 87 A C 1.154 178.752 177.584 0.024 0.000 1.152 87 A CA 0.479 52.414 52.037 -0.171 0.000 0.716 87 A CB -0.451 18.427 19.000 -0.203 0.000 0.794 87 A HN 0.526 nan 8.150 nan 0.000 0.465 88 M N -0.353 119.310 119.600 0.105 0.000 2.291 88 M HA 0.223 4.699 4.480 -0.005 0.000 0.324 88 M C -1.730 174.631 176.300 0.102 0.000 1.148 88 M CA -2.360 53.069 55.300 0.216 0.000 1.104 88 M CB 0.030 32.921 32.600 0.485 0.000 1.483 88 M HN -0.064 nan 8.290 nan 0.000 0.467 89 P HA 0.012 nan 4.420 nan 0.000 0.236 89 P C 0.463 177.872 177.300 0.181 0.000 1.177 89 P CA 0.934 64.141 63.100 0.177 0.000 0.773 89 P CB 0.217 31.906 31.700 -0.017 0.000 0.878 90 E N 0.267 120.525 120.200 0.097 0.000 2.150 90 E HA 0.173 4.520 4.350 -0.005 0.000 0.193 90 E C 1.387 178.026 176.600 0.065 0.000 0.985 90 E CA 1.164 57.607 56.400 0.071 0.000 0.814 90 E CB -0.724 29.005 29.700 0.048 0.000 0.752 90 E HN 0.313 nan 8.360 nan 0.000 0.466 91 G N -0.626 108.216 108.800 0.070 0.000 2.610 91 G HA2 -0.077 3.880 3.960 -0.005 0.000 0.304 91 G HA3 -0.077 3.880 3.960 -0.005 0.000 0.304 91 G C -1.031 173.922 174.900 0.088 0.000 1.309 91 G CA -0.527 44.572 45.100 -0.002 0.000 0.906 91 G HN 0.258 nan 8.290 nan 0.000 0.521 92 Y N -3.165 117.205 120.300 0.117 0.000 2.615 92 Y HA 0.784 5.331 4.550 -0.005 0.000 0.341 92 Y C -0.092 175.913 175.900 0.175 0.000 1.089 92 Y CA -1.577 56.621 58.100 0.164 0.000 1.049 92 Y CB 1.077 39.696 38.460 0.266 0.000 1.296 92 Y HN 0.732 nan 8.280 nan 0.000 0.470 93 V N 2.186 122.356 119.914 0.427 0.000 2.439 93 V HA 0.353 4.470 4.120 -0.005 0.000 0.282 93 V C -0.511 175.836 176.094 0.422 0.000 1.039 93 V CA -0.548 61.946 62.300 0.323 0.000 0.913 93 V CB 1.203 33.147 31.823 0.201 0.000 0.983 93 V HN 0.824 nan 8.190 nan 0.000 0.460 94 Q N 3.447 123.475 119.800 0.380 0.000 2.348 94 Q HA 0.479 4.816 4.340 -0.005 0.000 0.265 94 Q C -0.855 175.272 176.000 0.212 0.000 0.998 94 Q CA -0.417 55.588 55.803 0.336 0.000 0.831 94 Q CB 1.432 30.417 28.738 0.413 0.000 1.251 94 Q HN 0.804 nan 8.270 nan 0.000 0.456 95 E N 3.019 123.320 120.200 0.169 0.000 2.199 95 E HA 0.526 4.873 4.350 -0.005 0.000 0.269 95 E C -0.962 175.704 176.600 0.111 0.000 0.899 95 E CA -0.755 55.716 56.400 0.118 0.000 0.772 95 E CB 1.842 31.598 29.700 0.094 0.000 1.155 95 E HN 0.399 nan 8.360 nan 0.000 0.408 96 R N 1.021 121.567 120.500 0.076 0.000 2.837 96 R HA 0.550 4.887 4.340 -0.005 0.000 0.271 96 R C -1.003 175.284 176.300 -0.022 0.000 0.993 96 R CA -0.843 55.287 56.100 0.049 0.000 0.931 96 R CB 2.406 32.732 30.300 0.043 0.000 1.206 96 R HN 0.424 nan 8.270 nan 0.000 0.474 97 T N 2.248 116.762 114.554 -0.067 0.000 2.824 97 T HA 0.531 4.878 4.350 -0.005 0.000 0.282 97 T C -0.107 174.358 174.700 -0.393 0.000 0.993 97 T CA -0.499 61.428 62.100 -0.288 0.000 0.967 97 T CB 1.096 69.713 68.868 -0.419 0.000 0.960 97 T HN 0.321 nan 8.240 nan 0.000 0.441 98 I N 3.470 123.722 120.570 -0.530 0.000 2.382 98 I HA 0.390 4.556 4.170 -0.005 0.000 0.285 98 I C -0.983 174.724 176.117 -0.684 0.000 1.007 98 I CA -0.744 60.153 61.300 -0.671 0.000 1.142 98 I CB 1.009 38.539 38.000 -0.784 0.000 1.289 98 I HN 0.544 nan 8.210 nan 0.000 0.453 99 F N 6.025 125.755 119.950 -0.366 0.000 2.371 99 F HA 0.387 4.910 4.527 -0.006 0.000 0.363 99 F C -0.032 175.549 175.800 -0.365 0.000 1.122 99 F CA -0.428 57.419 58.000 -0.255 0.000 1.129 99 F CB 0.407 39.341 39.000 -0.111 0.000 1.173 99 F HN 0.236 nan 8.300 nan 0.000 0.489 100 F N 2.979 122.909 119.950 -0.033 0.000 2.413 100 F HA 0.227 4.751 4.527 -0.005 0.000 0.359 100 F C 0.698 176.492 175.800 -0.010 0.000 1.122 100 F CA -0.878 57.104 58.000 -0.030 0.000 1.160 100 F CB 0.716 39.689 39.000 -0.045 0.000 1.146 100 F HN 0.338 nan 8.300 nan 0.000 0.514 101 K N 3.928 124.410 120.400 0.137 0.000 2.504 101 K HA -0.100 4.217 4.320 -0.005 0.000 0.278 101 K C 0.261 176.907 176.600 0.077 0.000 1.025 101 K CA 0.549 56.883 56.287 0.078 0.000 1.093 101 K CB 0.053 32.583 32.500 0.050 0.000 0.873 101 K HN 0.681 nan 8.250 nan 0.000 0.483 102 D N 1.754 122.176 120.400 0.037 0.000 2.911 102 D HA -0.214 4.423 4.640 -0.005 0.000 0.227 102 D C -0.479 175.831 176.300 0.016 0.000 1.164 102 D CA 1.557 55.569 54.000 0.020 0.000 0.782 102 D CB -0.636 40.178 40.800 0.023 0.000 1.094 102 D HN 0.750 nan 8.370 nan 0.000 0.425 103 D N -2.172 118.230 120.400 0.003 0.000 3.103 103 D HA 0.517 5.154 4.640 -0.005 0.000 0.337 103 D C 0.582 176.720 176.300 -0.270 0.000 1.356 103 D CA 0.251 54.214 54.000 -0.061 0.000 0.951 103 D CB 0.475 41.297 40.800 0.038 0.000 1.438 103 D HN 0.001 nan 8.370 nan 0.000 0.562 104 G N -0.693 107.611 108.800 -0.827 0.000 2.588 104 G HA2 0.467 4.424 3.960 -0.005 0.000 0.278 104 G HA3 0.467 4.424 3.960 -0.005 0.000 0.278 104 G C -0.374 173.903 174.900 -1.038 0.000 1.307 104 G CA -0.212 43.944 45.100 -1.574 0.000 1.016 104 G HN 0.656 nan 8.290 nan 0.000 0.503 105 N N -2.683 115.573 118.700 -0.740 0.000 2.229 105 N HA 0.469 5.206 4.740 -0.005 0.000 0.298 105 N C -1.726 173.922 175.510 0.230 0.000 1.114 105 N CA -0.856 52.077 53.050 -0.195 0.000 0.776 105 N CB 1.608 39.889 38.487 -0.342 0.000 1.501 105 N HN 0.315 nan 8.380 nan 0.000 0.474 106 Y N 0.238 120.636 120.300 0.164 0.000 2.323 106 Y HA 0.470 5.017 4.550 -0.005 0.000 0.331 106 Y C -0.075 175.777 175.900 -0.080 0.000 1.092 106 Y CA -1.063 57.108 58.100 0.118 0.000 1.150 106 Y CB 1.473 40.027 38.460 0.157 0.000 1.200 106 Y HN 0.452 nan 8.280 nan 0.000 0.472 107 K N 1.772 122.233 120.400 0.100 0.000 2.376 107 K HA 0.567 4.884 4.320 -0.005 0.000 0.257 107 K C -0.606 175.996 176.600 0.003 0.000 0.939 107 K CA -0.782 55.504 56.287 -0.003 0.000 0.809 107 K CB 1.819 34.302 32.500 -0.029 0.000 1.121 107 K HN 0.687 nan 8.250 nan 0.000 0.425 108 T N -0.134 114.422 114.554 0.003 0.000 2.863 108 T HA 0.509 4.856 4.350 -0.005 0.000 0.285 108 T C -0.635 174.082 174.700 0.028 0.000 1.009 108 T CA -1.032 61.069 62.100 0.002 0.000 0.989 108 T CB 1.782 70.653 68.868 0.005 0.000 1.004 108 T HN 0.574 nan 8.240 nan 0.000 0.455 109 R N 1.436 121.953 120.500 0.029 0.000 2.502 109 R HA 0.705 5.042 4.340 -0.005 0.000 0.300 109 R C -1.344 174.995 176.300 0.065 0.000 0.984 109 R CA -0.598 55.534 56.100 0.054 0.000 0.882 109 R CB 1.415 31.740 30.300 0.042 0.000 1.180 109 R HN 0.989 nan 8.270 nan 0.000 0.444 110 A N 3.628 126.508 122.820 0.101 0.000 2.380 110 A HA 0.552 4.869 4.320 -0.005 0.000 0.315 110 A C -1.150 176.499 177.584 0.108 0.000 1.101 110 A CA -0.734 51.367 52.037 0.106 0.000 0.771 110 A CB 1.650 20.731 19.000 0.135 0.000 1.287 110 A HN 0.774 nan 8.150 nan 0.000 0.436 111 E N 0.608 120.849 120.200 0.067 0.000 2.199 111 E HA 0.512 4.859 4.350 -0.005 0.000 0.265 111 E C -1.489 175.088 176.600 -0.038 0.000 0.882 111 E CA -0.640 55.776 56.400 0.027 0.000 0.759 111 E CB 2.239 31.954 29.700 0.027 0.000 1.148 111 E HN 0.345 nan 8.360 nan 0.000 0.412 112 V N 4.399 124.206 119.914 -0.179 0.000 2.409 112 V HA 0.474 4.591 4.120 -0.005 0.000 0.291 112 V C -0.181 175.710 176.094 -0.338 0.000 1.020 112 V CA -0.581 61.533 62.300 -0.311 0.000 0.848 112 V CB 1.065 32.539 31.823 -0.580 0.000 0.990 112 V HN 0.681 nan 8.190 nan 0.000 0.430 113 K N 3.514 123.788 120.400 -0.210 0.000 2.607 113 K HA 0.547 4.864 4.320 -0.005 0.000 0.287 113 K C -1.739 174.772 176.600 -0.149 0.000 0.996 113 K CA -0.876 55.337 56.287 -0.124 0.000 0.876 113 K CB 1.507 33.988 32.500 -0.033 0.000 1.496 113 K HN 0.233 nan 8.250 nan 0.000 0.415 114 F N 1.397 121.332 119.950 -0.026 0.000 2.399 114 F HA 0.234 4.758 4.527 -0.005 0.000 0.342 114 F C 0.501 176.291 175.800 -0.017 0.000 1.106 114 F CA 0.055 58.038 58.000 -0.029 0.000 1.196 114 F CB 1.096 40.059 39.000 -0.062 0.000 1.163 114 F HN 0.318 nan 8.300 nan 0.000 0.547 115 E N 2.880 123.173 120.200 0.156 0.000 2.256 115 E HA 0.337 4.684 4.350 -0.005 0.000 0.243 115 E C 0.708 177.379 176.600 0.118 0.000 0.925 115 E CA 0.014 56.475 56.400 0.102 0.000 0.748 115 E CB 1.033 30.764 29.700 0.051 0.000 1.206 115 E HN 0.836 nan 8.360 nan 0.000 0.428 116 G N 4.484 113.348 108.800 0.107 0.000 2.591 116 G HA2 -0.363 3.594 3.960 -0.005 0.000 0.298 116 G HA3 -0.363 3.594 3.960 -0.005 0.000 0.298 116 G C 0.559 175.531 174.900 0.120 0.000 1.195 116 G CA 0.407 45.550 45.100 0.071 0.000 0.989 116 G HN 0.506 nan 8.290 nan 0.000 0.551 117 D N 1.323 121.781 120.400 0.095 0.000 2.355 117 D HA 0.177 4.814 4.640 -0.005 0.000 0.218 117 D C 1.137 177.588 176.300 0.252 0.000 1.004 117 D CA 1.269 55.340 54.000 0.119 0.000 0.880 117 D CB -0.044 40.784 40.800 0.047 0.000 0.911 117 D HN 0.350 nan 8.370 nan 0.000 0.528 118 T N 1.773 116.453 114.554 0.211 0.000 2.799 118 T HA 0.221 4.567 4.350 -0.005 0.000 0.286 118 T C 0.049 174.743 174.700 -0.010 0.000 0.973 118 T CA -0.652 61.514 62.100 0.110 0.000 1.035 118 T CB 1.958 70.855 68.868 0.048 0.000 0.932 118 T HN -0.089 nan 8.240 nan 0.000 0.469 119 L N 5.432 126.556 121.223 -0.166 0.000 2.281 119 L HA 0.499 4.836 4.340 -0.005 0.000 0.285 119 L C -0.847 175.940 176.870 -0.138 0.000 1.074 119 L CA -0.182 54.407 54.840 -0.419 0.000 0.817 119 L CB 0.520 42.384 42.059 -0.325 0.000 1.168 119 L HN 0.395 nan 8.230 nan 0.000 0.434 120 V N 5.462 125.291 119.914 -0.142 0.000 2.513 120 V HA 0.389 4.506 4.120 -0.005 0.000 0.299 120 V C -0.115 175.970 176.094 -0.015 0.000 1.035 120 V CA -0.822 61.453 62.300 -0.041 0.000 0.889 120 V CB 1.953 33.763 31.823 -0.023 0.000 0.988 120 V HN 0.793 nan 8.190 nan 0.000 0.440 121 N N 4.127 122.858 118.700 0.050 0.000 2.626 121 N HA 0.337 5.074 4.740 -0.005 0.000 0.249 121 N C -0.564 175.013 175.510 0.111 0.000 1.021 121 N CA -0.494 52.609 53.050 0.089 0.000 0.886 121 N CB 0.805 39.391 38.487 0.164 0.000 1.149 121 N HN 0.564 nan 8.380 nan 0.000 0.517 122 R N 3.470 124.016 120.500 0.077 0.000 2.207 122 R HA 0.487 4.824 4.340 -0.005 0.000 0.334 122 R C -0.329 176.018 176.300 0.079 0.000 1.013 122 R CA -0.392 55.754 56.100 0.076 0.000 0.858 122 R CB 0.882 31.212 30.300 0.049 0.000 1.094 122 R HN 0.491 nan 8.270 nan 0.000 0.457 123 I N 1.665 122.287 120.570 0.087 0.000 2.646 123 I HA 0.310 4.477 4.170 -0.005 0.000 0.299 123 I C -0.323 175.802 176.117 0.014 0.000 1.036 123 I CA -0.832 60.506 61.300 0.064 0.000 1.074 123 I CB 2.434 40.487 38.000 0.087 0.000 1.258 123 I HN 0.398 nan 8.210 nan 0.000 0.430 124 E N 5.172 125.364 120.200 -0.014 0.000 2.210 124 E HA 0.666 5.013 4.350 -0.005 0.000 0.266 124 E C -1.371 175.177 176.600 -0.087 0.000 0.883 124 E CA -0.675 55.689 56.400 -0.060 0.000 0.761 124 E CB 3.042 32.718 29.700 -0.041 0.000 1.156 124 E HN 0.389 nan 8.360 nan 0.000 0.412 125 L N 2.285 123.412 121.223 -0.160 0.000 2.386 125 L HA 0.613 4.950 4.340 -0.005 0.000 0.271 125 L C -1.584 175.178 176.870 -0.181 0.000 0.993 125 L CA -0.809 53.917 54.840 -0.189 0.000 0.819 125 L CB 1.096 42.971 42.059 -0.307 0.000 1.294 125 L HN 0.232 nan 8.230 nan 0.000 0.414 126 K N 3.148 123.494 120.400 -0.090 0.000 2.426 126 K HA 0.729 5.046 4.320 -0.005 0.000 0.254 126 K C -0.534 176.126 176.600 0.101 0.000 0.936 126 K CA -0.511 55.761 56.287 -0.024 0.000 0.801 126 K CB 2.091 34.588 32.500 -0.005 0.000 1.139 126 K HN 0.738 nan 8.250 nan 0.000 0.424 127 G N 2.897 111.814 108.800 0.195 0.000 2.415 127 G HA2 0.753 4.710 3.960 -0.005 0.000 0.327 127 G HA3 0.753 4.710 3.960 -0.005 0.000 0.327 127 G C -0.458 174.706 174.900 0.440 0.000 1.182 127 G CA -0.659 44.766 45.100 0.541 0.000 0.924 127 G HN 0.593 nan 8.290 nan 0.000 0.470 128 I N -1.589 119.201 120.570 0.367 0.000 3.042 128 I HA 0.623 4.790 4.170 -0.005 0.000 0.310 128 I C -0.235 175.881 176.117 -0.001 0.000 1.117 128 I CA -0.998 60.416 61.300 0.189 0.000 1.003 128 I CB 2.538 40.585 38.000 0.078 0.000 1.228 128 I HN 0.482 nan 8.210 nan 0.000 0.443 129 D N 1.154 121.563 120.400 0.014 0.000 2.911 129 D HA -0.190 4.447 4.640 -0.005 0.000 0.227 129 D C -0.524 175.658 176.300 -0.196 0.000 1.164 129 D CA 1.117 55.063 54.000 -0.089 0.000 0.782 129 D CB -0.714 40.006 40.800 -0.133 0.000 1.094 129 D HN 0.368 nan 8.370 nan 0.000 0.425 130 F N 0.759 120.720 119.950 0.018 0.000 2.380 130 F HA 0.254 4.777 4.527 -0.006 0.000 0.325 130 F C 1.548 177.340 175.800 -0.012 0.000 1.136 130 F CA 0.058 58.048 58.000 -0.018 0.000 1.171 130 F CB 0.665 39.641 39.000 -0.039 0.000 1.230 130 F HN -0.379 nan 8.300 nan 0.000 0.554 131 K N 1.895 122.404 120.400 0.180 0.000 2.211 131 K HA 0.110 4.427 4.320 -0.005 0.000 0.275 131 K C 0.698 177.348 176.600 0.082 0.000 1.024 131 K CA -0.585 55.759 56.287 0.094 0.000 0.887 131 K CB 1.313 33.844 32.500 0.053 0.000 1.084 131 K HN 0.468 nan 8.250 nan 0.000 0.463 132 E N 1.992 122.235 120.200 0.071 0.000 2.246 132 E HA -0.263 4.084 4.350 -0.005 0.000 0.232 132 E C 0.619 177.225 176.600 0.009 0.000 1.087 132 E CA 2.151 58.578 56.400 0.045 0.000 0.964 132 E CB -0.148 29.581 29.700 0.048 0.000 0.827 132 E HN 0.730 nan 8.360 nan 0.000 0.476 133 D N -1.006 119.402 120.400 0.013 0.000 2.463 133 D HA 0.250 4.887 4.640 -0.005 0.000 0.224 133 D C 0.804 177.104 176.300 -0.000 0.000 1.174 133 D CA 0.301 54.304 54.000 0.005 0.000 0.829 133 D CB -0.204 40.604 40.800 0.013 0.000 0.993 133 D HN 0.135 nan 8.370 nan 0.000 0.497 134 G N 0.005 108.802 108.800 -0.005 0.000 2.525 134 G HA2 0.059 4.016 3.960 -0.005 0.000 0.287 134 G HA3 0.059 4.016 3.960 -0.005 0.000 0.287 134 G C 0.900 175.776 174.900 -0.040 0.000 1.350 134 G CA -0.629 44.468 45.100 -0.004 0.000 1.039 134 G HN -0.057 nan 8.290 nan 0.000 0.513 135 N N -0.907 117.771 118.700 -0.037 0.000 2.289 135 N HA -0.093 4.644 4.740 -0.005 0.000 0.184 135 N C 1.915 177.326 175.510 -0.166 0.000 1.016 135 N CA 0.862 53.874 53.050 -0.062 0.000 0.872 135 N CB -0.038 38.436 38.487 -0.021 0.000 0.973 135 N HN 0.361 nan 8.380 nan 0.000 0.433 136 I N 0.298 120.722 120.570 -0.243 0.000 2.594 136 I HA -0.017 4.150 4.170 -0.005 0.000 0.237 136 I C 2.103 177.900 176.117 -0.533 0.000 1.071 136 I CA 0.328 61.351 61.300 -0.462 0.000 1.427 136 I CB -0.387 37.218 38.000 -0.658 0.000 1.218 136 I HN -0.086 nan 8.210 nan 0.000 0.444 137 L N 0.389 121.364 121.223 -0.413 0.000 2.191 137 L HA -0.101 4.235 4.340 -0.005 0.000 0.212 137 L C 2.018 178.730 176.870 -0.263 0.000 1.103 137 L CA 1.298 55.905 54.840 -0.388 0.000 0.769 137 L CB -0.862 41.046 42.059 -0.251 0.000 0.908 137 L HN 0.424 nan 8.230 nan 0.000 0.438 138 G N -2.933 105.767 108.800 -0.167 0.000 3.233 138 G HA2 -0.020 3.937 3.960 -0.005 0.000 0.227 138 G HA3 -0.020 3.937 3.960 -0.005 0.000 0.227 138 G C 0.235 175.151 174.900 0.027 0.000 1.175 138 G CA -0.322 44.755 45.100 -0.038 0.000 0.781 138 G HN 0.531 nan 8.290 nan 0.000 0.542 139 H N -0.088 118.907 119.070 -0.125 0.000 2.592 139 H HA -0.125 4.428 4.556 -0.005 0.000 0.323 139 H C 0.530 175.827 175.328 -0.052 0.000 1.117 139 H CA 1.251 57.238 56.048 -0.102 0.000 1.120 139 H CB -0.987 28.717 29.762 -0.095 0.000 1.561 139 H HN 0.507 nan 8.280 nan 0.000 0.409 140 K N 0.758 121.164 120.400 0.011 0.000 2.399 140 K HA 0.291 4.608 4.320 -0.005 0.000 0.204 140 K C 0.632 177.255 176.600 0.038 0.000 1.023 140 K CA -0.025 56.280 56.287 0.031 0.000 1.127 140 K CB 1.071 33.581 32.500 0.017 0.000 0.856 140 K HN 0.170 nan 8.250 nan 0.000 0.514 141 L N 1.915 123.159 121.223 0.034 0.000 2.307 141 L HA 0.239 4.576 4.340 -0.005 0.000 0.282 141 L C 0.342 177.283 176.870 0.117 0.000 1.051 141 L CA -0.689 54.187 54.840 0.060 0.000 0.804 141 L CB 1.132 43.194 42.059 0.004 0.000 1.197 141 L HN 0.106 nan 8.230 nan 0.000 0.431 142 E N 1.109 121.386 120.200 0.128 0.000 2.398 142 E HA -0.070 4.277 4.350 -0.005 0.000 0.263 142 E C -0.937 175.800 176.600 0.228 0.000 1.046 142 E CA -0.075 56.422 56.400 0.162 0.000 0.908 142 E CB 0.651 30.428 29.700 0.128 0.000 0.963 142 E HN 0.343 nan 8.360 nan 0.000 0.431 143 Y N 4.464 124.835 120.300 0.117 0.000 2.623 143 Y HA 0.064 4.613 4.550 -0.003 0.000 0.341 143 Y C -0.717 175.273 175.900 0.150 0.000 1.292 143 Y CA -0.233 57.951 58.100 0.140 0.000 1.840 143 Y CB -0.892 37.629 38.460 0.102 0.000 1.865 143 Y HN 0.480 nan 8.280 nan 0.000 0.440 144 N N 0.483 119.209 118.700 0.043 0.000 3.277 144 N HA 0.404 5.141 4.740 -0.005 0.000 0.278 144 N C -2.311 173.308 175.510 0.182 0.000 1.544 144 N CA -1.048 52.041 53.050 0.064 0.000 0.869 144 N CB 1.344 39.885 38.487 0.090 0.000 1.584 144 N HN 0.091 nan 8.380 nan 0.000 0.564 145 Y N -0.805 119.525 120.300 0.050 0.000 2.424 145 Y HA 0.410 4.956 4.550 -0.008 0.000 0.323 145 Y C -1.431 174.521 175.900 0.087 0.000 1.174 145 Y CA -0.767 57.395 58.100 0.104 0.000 1.060 145 Y CB 1.675 40.194 38.460 0.098 0.000 1.314 145 Y HN 0.549 nan 8.280 nan 0.000 0.439 146 N N 2.211 120.903 118.700 -0.014 0.000 2.515 146 N HA 0.308 5.045 4.740 -0.005 0.000 0.279 146 N C -0.719 174.767 175.510 -0.040 0.000 1.164 146 N CA -0.356 52.654 53.050 -0.066 0.000 0.982 146 N CB 1.635 39.968 38.487 -0.256 0.000 1.170 146 N HN 0.468 nan 8.380 nan 0.000 0.474 147 S N 0.345 115.965 115.700 -0.133 0.000 2.580 147 S HA 0.224 4.691 4.470 -0.005 0.000 0.274 147 S C -0.585 173.814 174.600 -0.335 0.000 1.329 147 S CA -0.103 58.054 58.200 -0.072 0.000 1.036 147 S CB 0.107 63.300 63.200 -0.012 0.000 0.919 147 S HN 0.482 nan 8.310 nan 0.000 0.515 148 H N 0.551 119.662 119.070 0.067 0.000 3.042 148 H HA 0.279 4.838 4.556 0.005 0.000 0.345 148 H C -0.875 174.430 175.328 -0.038 0.000 1.052 148 H CA -0.616 55.431 56.048 -0.001 0.000 1.311 148 H CB 0.952 30.697 29.762 -0.029 0.000 1.810 148 H HN 0.580 nan 8.280 nan 0.000 0.505 149 N N 1.452 120.135 118.700 -0.028 0.000 2.529 149 N HA 0.389 5.126 4.740 -0.005 0.000 0.278 149 N C -1.001 174.258 175.510 -0.418 0.000 1.146 149 N CA -0.429 52.469 53.050 -0.252 0.000 0.980 149 N CB 1.561 39.676 38.487 -0.620 0.000 1.124 149 N HN 0.074 nan 8.380 nan 0.000 0.458 150 V N 2.961 122.566 119.914 -0.516 0.000 2.407 150 V HA 0.230 4.347 4.120 -0.005 0.000 0.291 150 V C -1.106 174.702 176.094 -0.477 0.000 1.018 150 V CA -0.680 61.320 62.300 -0.501 0.000 0.842 150 V CB 0.290 31.804 31.823 -0.515 0.000 0.996 150 V HN 0.571 nan 8.190 nan 0.000 0.426 151 Y N 5.152 125.477 120.300 0.042 0.000 2.383 151 Y HA 0.558 5.102 4.550 -0.011 0.000 0.344 151 Y C 0.364 176.265 175.900 0.001 0.000 0.986 151 Y CA -0.480 57.648 58.100 0.046 0.000 1.175 151 Y CB 0.827 39.315 38.460 0.046 0.000 1.152 151 Y HN 0.445 nan 8.280 nan 0.000 0.511 152 I N 5.913 126.463 120.570 -0.035 0.000 2.353 152 I HA 0.390 4.557 4.170 -0.005 0.000 0.293 152 I C -0.071 176.022 176.117 -0.040 0.000 0.992 152 I CA -0.586 60.666 61.300 -0.080 0.000 1.268 152 I CB 0.839 38.682 38.000 -0.261 0.000 1.387 152 I HN 0.578 nan 8.210 nan 0.000 0.478 153 M N 4.583 124.185 119.600 0.003 0.000 2.591 153 M HA 0.804 5.281 4.480 -0.005 0.000 0.306 153 M C -0.629 175.651 176.300 -0.033 0.000 1.190 153 M CA -0.854 54.452 55.300 0.010 0.000 0.889 153 M CB 1.969 34.589 32.600 0.033 0.000 1.728 153 M HN 0.483 nan 8.290 nan 0.000 0.458 154 A N 0.960 123.769 122.820 -0.018 0.000 2.483 154 A HA 0.220 4.537 4.320 -0.005 0.000 0.238 154 A C -0.381 177.174 177.584 -0.048 0.000 1.070 154 A CA 0.094 52.101 52.037 -0.050 0.000 0.770 154 A CB -0.033 18.963 19.000 -0.007 0.000 1.008 154 A HN 0.841 nan 8.150 nan 0.000 0.497 155 D N 1.286 121.641 120.400 -0.076 0.000 2.502 155 D HA 0.207 4.844 4.640 -0.005 0.000 0.301 155 D C 0.877 177.157 176.300 -0.033 0.000 1.202 155 D CA -0.252 53.718 54.000 -0.049 0.000 0.878 155 D CB 0.333 41.094 40.800 -0.064 0.000 1.062 155 D HN 0.606 nan 8.370 nan 0.000 0.499 156 K N 0.531 120.924 120.400 -0.013 0.000 2.148 156 K HA -0.155 4.162 4.320 -0.005 0.000 0.204 156 K C 1.564 178.169 176.600 0.009 0.000 1.050 156 K CA 0.846 57.135 56.287 0.002 0.000 0.942 156 K CB 0.192 32.699 32.500 0.011 0.000 0.724 156 K HN 0.263 nan 8.250 nan 0.000 0.446 157 Q N 1.300 121.104 119.800 0.007 0.000 2.181 157 Q HA -0.114 4.223 4.340 -0.005 0.000 0.205 157 Q C 1.132 177.140 176.000 0.014 0.000 0.980 157 Q CA 1.440 57.249 55.803 0.011 0.000 0.862 157 Q CB -0.058 28.685 28.738 0.010 0.000 0.905 157 Q HN 0.277 nan 8.270 nan 0.000 0.429 158 K N 0.111 120.516 120.400 0.010 0.000 2.399 158 K HA 0.091 4.408 4.320 -0.005 0.000 0.204 158 K C -0.135 176.481 176.600 0.027 0.000 1.023 158 K CA -0.115 56.183 56.287 0.017 0.000 1.127 158 K CB 0.420 32.928 32.500 0.012 0.000 0.856 158 K HN 0.060 nan 8.250 nan 0.000 0.514 159 N N 0.812 119.528 118.700 0.027 0.000 2.721 159 N HA -0.188 4.549 4.740 -0.005 0.000 0.249 159 N C -0.507 175.044 175.510 0.069 0.000 1.072 159 N CA 1.103 54.185 53.050 0.054 0.000 0.710 159 N CB -0.900 37.631 38.487 0.073 0.000 0.993 159 N HN 0.492 nan 8.380 nan 0.000 0.547 160 G N -1.169 107.600 108.800 -0.052 0.000 2.976 160 G HA2 0.701 4.658 3.960 -0.005 0.000 0.276 160 G HA3 0.701 4.658 3.960 -0.005 0.000 0.276 160 G C -0.585 174.026 174.900 -0.481 0.000 1.207 160 G CA -0.311 44.623 45.100 -0.277 0.000 0.803 160 G HN 0.597 nan 8.290 nan 0.000 0.572 161 I N -2.328 117.847 120.570 -0.659 0.000 3.002 161 I HA 0.859 5.026 4.170 -0.005 0.000 0.310 161 I C -1.157 174.830 176.117 -0.217 0.000 1.087 161 I CA -1.279 59.741 61.300 -0.467 0.000 1.017 161 I CB 2.626 40.221 38.000 -0.676 0.000 1.226 161 I HN 0.464 nan 8.210 nan 0.000 0.443 162 K N 3.111 123.453 120.400 -0.096 0.000 2.375 162 K HA 0.851 5.168 4.320 -0.005 0.000 0.249 162 K C -1.573 175.060 176.600 0.055 0.000 0.942 162 K CA -0.985 55.305 56.287 0.005 0.000 0.806 162 K CB 2.930 35.455 32.500 0.042 0.000 1.227 162 K HN 0.455 nan 8.250 nan 0.000 0.430 163 V N 1.328 121.314 119.914 0.120 0.000 2.733 163 V HA 0.417 4.534 4.120 -0.005 0.000 0.306 163 V C -1.189 175.026 176.094 0.201 0.000 1.084 163 V CA -0.880 61.532 62.300 0.187 0.000 0.905 163 V CB 1.940 33.908 31.823 0.241 0.000 1.010 163 V HN 0.930 nan 8.190 nan 0.000 0.424 164 N N 4.012 122.840 118.700 0.212 0.000 2.249 164 N HA 0.757 5.494 4.740 -0.005 0.000 0.296 164 N C -1.415 174.217 175.510 0.203 0.000 1.051 164 N CA -0.239 52.826 53.050 0.025 0.000 0.815 164 N CB 2.941 41.425 38.487 -0.005 0.000 1.487 164 N HN 0.666 nan 8.380 nan 0.000 0.475 165 F N -0.552 119.294 119.950 -0.173 0.000 2.799 165 F HA 0.507 5.031 4.527 -0.005 0.000 0.316 165 F C -1.774 173.918 175.800 -0.180 0.000 1.155 165 F CA -1.016 56.907 58.000 -0.127 0.000 0.916 165 F CB 0.890 39.810 39.000 -0.133 0.000 1.294 165 F HN 0.187 nan 8.300 nan 0.000 0.447 166 K N 2.543 122.959 120.400 0.028 0.000 2.292 166 K HA 0.667 4.984 4.320 -0.005 0.000 0.257 166 K C -1.413 175.104 176.600 -0.138 0.000 0.940 166 K CA -0.906 55.326 56.287 -0.091 0.000 0.811 166 K CB 2.264 34.741 32.500 -0.038 0.000 1.120 166 K HN 0.460 nan 8.250 nan 0.000 0.428 167 I N 3.029 123.428 120.570 -0.284 0.000 2.377 167 I HA 0.326 4.493 4.170 -0.005 0.000 0.293 167 I C -0.015 175.885 176.117 -0.361 0.000 0.987 167 I CA -0.769 60.179 61.300 -0.587 0.000 1.185 167 I CB 1.521 39.160 38.000 -0.602 0.000 1.341 167 I HN 0.472 nan 8.210 nan 0.000 0.455 168 R N 5.265 125.660 120.500 -0.175 0.000 2.265 168 R HA 0.373 4.710 4.340 -0.005 0.000 0.328 168 R C -0.629 175.532 176.300 -0.231 0.000 0.969 168 R CA -0.656 55.370 56.100 -0.124 0.000 0.832 168 R CB 1.005 31.310 30.300 0.008 0.000 1.139 168 R HN 0.462 nan 8.270 nan 0.000 0.457 169 H N 2.163 121.227 119.070 -0.009 0.000 2.562 169 H HA 0.149 4.703 4.556 -0.003 0.000 0.314 169 H C -0.098 175.234 175.328 0.007 0.000 1.079 169 H CA -0.590 55.440 56.048 -0.030 0.000 1.349 169 H CB 0.949 30.739 29.762 0.046 0.000 1.432 169 H HN 0.355 nan 8.280 nan 0.000 0.479 170 N N 3.392 122.154 118.700 0.104 0.000 2.468 170 N HA 0.056 4.793 4.740 -0.005 0.000 0.265 170 N C 0.429 175.999 175.510 0.099 0.000 1.199 170 N CA 0.134 53.233 53.050 0.082 0.000 0.928 170 N CB 0.813 39.337 38.487 0.061 0.000 1.059 170 N HN 0.452 nan 8.380 nan 0.000 0.467 171 I N 1.288 121.906 120.570 0.080 0.000 2.577 171 I HA 0.030 4.197 4.170 -0.005 0.000 0.300 171 I C 1.877 178.029 176.117 0.058 0.000 0.990 171 I CA -0.573 60.767 61.300 0.068 0.000 1.283 171 I CB 1.017 39.052 38.000 0.058 0.000 1.411 171 I HN 0.580 nan 8.210 nan 0.000 0.515 172 E N 2.465 122.697 120.200 0.055 0.000 2.160 172 E HA -0.270 4.077 4.350 -0.005 0.000 0.195 172 E C 0.750 177.374 176.600 0.040 0.000 0.991 172 E CA 1.519 57.949 56.400 0.050 0.000 0.810 172 E CB -0.353 29.375 29.700 0.047 0.000 0.742 172 E HN 0.791 nan 8.360 nan 0.000 0.466 173 D N 0.035 120.457 120.400 0.036 0.000 2.363 173 D HA 0.024 4.661 4.640 -0.005 0.000 0.226 173 D C 1.393 177.710 176.300 0.028 0.000 1.020 173 D CA 0.815 54.833 54.000 0.029 0.000 0.892 173 D CB 0.313 41.128 40.800 0.025 0.000 0.900 173 D HN 0.398 nan 8.370 nan 0.000 0.531 174 G N -0.844 107.975 108.800 0.033 0.000 2.213 174 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.236 174 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.236 174 G C 0.503 175.420 174.900 0.029 0.000 0.991 174 G CA 0.384 45.502 45.100 0.030 0.000 0.629 174 G HN 0.629 nan 8.290 nan 0.000 0.517 175 S N -0.844 114.875 115.700 0.032 0.000 2.598 175 S HA 0.760 5.227 4.470 -0.005 0.000 0.267 175 S C 0.526 175.151 174.600 0.041 0.000 1.189 175 S CA 0.492 58.711 58.200 0.032 0.000 1.010 175 S CB 1.084 64.302 63.200 0.030 0.000 1.084 175 S HN 1.665 nan 8.310 nan 0.000 0.541 176 V N 0.726 120.666 119.914 0.043 0.000 2.876 176 V HA 0.713 4.830 4.120 -0.005 0.000 0.312 176 V C -1.109 175.030 176.094 0.074 0.000 1.085 176 V CA -1.001 61.332 62.300 0.056 0.000 0.945 176 V CB 1.440 33.285 31.823 0.037 0.000 1.017 176 V HN 0.772 nan 8.190 nan 0.000 0.428 177 Q N 3.295 123.166 119.800 0.118 0.000 2.372 177 Q HA 0.595 4.932 4.340 -0.005 0.000 0.259 177 Q C -1.046 175.056 176.000 0.169 0.000 0.993 177 Q CA -0.298 55.604 55.803 0.166 0.000 0.854 177 Q CB 1.127 30.005 28.738 0.232 0.000 1.231 177 Q HN 0.862 nan 8.270 nan 0.000 0.462 178 L N 2.770 124.056 121.223 0.104 0.000 2.416 178 L HA 0.591 4.928 4.340 -0.005 0.000 0.272 178 L C -0.063 176.813 176.870 0.009 0.000 1.161 178 L CA -0.566 54.295 54.840 0.034 0.000 0.845 178 L CB 0.813 42.877 42.059 0.008 0.000 1.119 178 L HN 0.767 nan 8.230 nan 0.000 0.464 179 A N 3.059 125.809 122.820 -0.116 0.000 2.466 179 A HA 0.322 4.639 4.320 -0.005 0.000 0.291 179 A C -0.794 176.650 177.584 -0.234 0.000 1.234 179 A CA -0.646 51.169 52.037 -0.369 0.000 0.752 179 A CB 0.479 19.205 19.000 -0.457 0.000 1.153 179 A HN 0.672 nan 8.150 nan 0.000 0.458 180 D N 1.798 122.073 120.400 -0.208 0.000 2.316 180 D HA 0.275 4.912 4.640 -0.005 0.000 0.245 180 D C -0.756 175.405 176.300 -0.232 0.000 1.171 180 D CA 0.394 54.305 54.000 -0.149 0.000 0.856 180 D CB 0.605 41.422 40.800 0.028 0.000 1.090 180 D HN 0.590 nan 8.370 nan 0.000 0.476 181 H N 1.935 120.590 119.070 -0.691 0.000 2.467 181 H HA 0.289 4.844 4.556 -0.003 0.000 0.326 181 H C -0.763 174.080 175.328 -0.807 0.000 1.094 181 H CA -0.143 55.447 56.048 -0.764 0.000 1.253 181 H CB 0.656 29.532 29.762 -1.478 0.000 1.439 181 H HN 0.310 nan 8.280 nan 0.000 0.479 182 Y N 1.356 121.610 120.300 -0.078 0.000 2.364 182 Y HA 0.345 4.893 4.550 -0.003 0.000 0.340 182 Y C 0.045 175.958 175.900 0.022 0.000 0.975 182 Y CA -0.645 57.461 58.100 0.011 0.000 1.089 182 Y CB 1.736 40.256 38.460 0.099 0.000 1.192 182 Y HN 0.534 nan 8.280 nan 0.000 0.454 183 Q N 2.739 122.646 119.800 0.179 0.000 2.389 183 Q HA 0.540 4.877 4.340 -0.005 0.000 0.277 183 Q C -1.899 174.186 176.000 0.141 0.000 1.082 183 Q CA -0.939 54.965 55.803 0.168 0.000 0.810 183 Q CB 2.612 31.482 28.738 0.220 0.000 1.374 183 Q HN 0.813 nan 8.270 nan 0.000 0.422 184 Q N 1.807 121.679 119.800 0.119 0.000 2.331 184 Q HA 0.500 4.837 4.340 -0.005 0.000 0.272 184 Q C -1.828 174.219 176.000 0.078 0.000 1.062 184 Q CA -0.570 55.274 55.803 0.069 0.000 0.806 184 Q CB 2.000 30.778 28.738 0.067 0.000 1.312 184 Q HN 0.651 nan 8.270 nan 0.000 0.431 185 N N 0.558 119.255 118.700 -0.005 0.000 2.238 185 N HA 0.667 5.404 4.740 -0.005 0.000 0.302 185 N C -1.738 173.778 175.510 0.010 0.000 1.072 185 N CA -0.529 52.544 53.050 0.038 0.000 0.792 185 N CB 2.297 40.752 38.487 -0.053 0.000 1.425 185 N HN 0.549 nan 8.380 nan 0.000 0.478 186 T N -1.984 112.702 114.554 0.221 0.000 2.952 186 T HA 0.569 4.916 4.350 -0.005 0.000 0.305 186 T C -3.139 171.786 174.700 0.375 0.000 1.064 186 T CA -1.924 60.322 62.100 0.243 0.000 1.008 186 T CB 2.179 71.133 68.868 0.143 0.000 1.078 186 T HN 0.148 nan 8.240 nan 0.000 0.459 187 P HA 0.305 nan 4.420 nan 0.000 0.269 187 P C 0.599 178.010 177.300 0.184 0.000 1.209 187 P CA -0.475 62.780 63.100 0.258 0.000 0.776 187 P CB 1.033 32.818 31.700 0.142 0.000 0.876 188 I N 0.549 121.210 120.570 0.152 0.000 2.400 188 I HA -0.006 4.161 4.170 -0.005 0.000 0.248 188 I C 1.697 177.860 176.117 0.076 0.000 1.109 188 I CA 0.904 62.268 61.300 0.107 0.000 1.425 188 I CB -0.605 37.446 38.000 0.086 0.000 1.094 188 I HN 0.437 nan 8.210 nan 0.000 0.425 189 G N -0.290 108.549 108.800 0.065 0.000 2.599 189 G HA2 -0.050 3.907 3.960 -0.005 0.000 0.264 189 G HA3 -0.050 3.907 3.960 -0.005 0.000 0.264 189 G C -0.045 174.881 174.900 0.043 0.000 1.200 189 G CA -0.053 45.074 45.100 0.045 0.000 0.896 189 G HN 0.115 nan 8.290 nan 0.000 0.536 190 D N -1.123 119.296 120.400 0.032 0.000 2.360 190 D HA 0.166 4.803 4.640 -0.005 0.000 0.210 190 D C 1.588 177.902 176.300 0.022 0.000 1.047 190 D CA 0.394 54.411 54.000 0.029 0.000 0.854 190 D CB -0.059 40.755 40.800 0.024 0.000 0.936 190 D HN 0.462 nan 8.370 nan 0.000 0.514 191 G N 0.546 109.356 108.800 0.015 0.000 2.616 191 G HA2 0.401 4.358 3.960 -0.005 0.000 0.268 191 G HA3 0.401 4.358 3.960 -0.005 0.000 0.268 191 G C -2.125 172.777 174.900 0.003 0.000 1.213 191 G CA -0.829 44.274 45.100 0.006 0.000 0.926 191 G HN 0.060 nan 8.290 nan 0.000 0.523 192 P HA 0.381 nan 4.420 nan 0.000 0.272 192 P C -0.294 176.991 177.300 -0.025 0.000 1.230 192 P CA -0.351 62.746 63.100 -0.006 0.000 0.788 192 P CB 1.253 32.947 31.700 -0.011 0.000 0.949 193 V N -1.403 118.501 119.914 -0.017 0.000 3.078 193 V HA 0.491 4.608 4.120 -0.005 0.000 0.311 193 V C -0.461 175.621 176.094 -0.020 0.000 1.138 193 V CA -1.271 60.995 62.300 -0.056 0.000 1.007 193 V CB 1.638 33.423 31.823 -0.064 0.000 1.045 193 V HN 0.268 nan 8.190 nan 0.000 0.432 194 L N 3.122 124.308 121.223 -0.063 0.000 2.361 194 L HA 0.428 4.765 4.340 -0.005 0.000 0.278 194 L C -0.466 176.460 176.870 0.094 0.000 1.113 194 L CA -0.034 54.788 54.840 -0.030 0.000 0.849 194 L CB 0.545 42.534 42.059 -0.117 0.000 1.155 194 L HN 0.493 nan 8.230 nan 0.000 0.452 195 L N 6.395 127.673 121.223 0.092 0.000 2.287 195 L HA 0.495 4.832 4.340 -0.005 0.000 0.287 195 L C -1.951 174.998 176.870 0.133 0.000 1.022 195 L CA -1.841 53.063 54.840 0.108 0.000 0.814 195 L CB 1.533 43.634 42.059 0.069 0.000 1.217 195 L HN 0.414 nan 8.230 nan 0.000 0.420 196 P HA 0.210 nan 4.420 nan 0.000 0.279 196 P C -1.045 176.367 177.300 0.186 0.000 1.252 196 P CA -0.630 62.642 63.100 0.288 0.000 0.811 196 P CB 1.088 32.997 31.700 0.349 0.000 1.035 197 D N 0.801 121.216 120.400 0.025 0.000 2.378 197 D HA 0.046 4.683 4.640 -0.005 0.000 0.238 197 D C 0.315 176.660 176.300 0.075 0.000 1.180 197 D CA 0.334 54.284 54.000 -0.083 0.000 0.895 197 D CB -0.031 40.587 40.800 -0.303 0.000 1.192 197 D HN 0.255 nan 8.370 nan 0.000 0.438 198 N N 1.949 120.694 118.700 0.074 0.000 2.359 198 N HA -0.000 4.737 4.740 -0.005 0.000 0.261 198 N C 0.146 175.771 175.510 0.191 0.000 1.267 198 N CA 0.677 53.797 53.050 0.116 0.000 0.864 198 N CB 0.046 38.587 38.487 0.091 0.000 1.063 198 N HN 0.473 nan 8.380 nan 0.000 0.474 199 H N -0.576 118.552 119.070 0.096 0.000 2.902 199 H HA 0.390 4.942 4.556 -0.006 0.000 0.297 199 H C -1.314 174.093 175.328 0.132 0.000 1.406 199 H CA -0.882 55.200 56.048 0.057 0.000 1.134 199 H CB 0.636 30.364 29.762 -0.058 0.000 1.833 199 H HN 0.486 nan 8.280 nan 0.000 0.527 200 Y N -0.253 120.016 120.300 -0.052 0.000 2.605 200 Y HA 0.705 5.252 4.550 -0.005 0.000 0.343 200 Y C -1.513 174.276 175.900 -0.184 0.000 1.036 200 Y CA -1.498 56.429 58.100 -0.288 0.000 1.065 200 Y CB 1.567 39.686 38.460 -0.569 0.000 1.288 200 Y HN 0.503 nan 8.280 nan 0.000 0.481 201 L N 2.530 123.717 121.223 -0.061 0.000 2.307 201 L HA 0.512 4.849 4.340 -0.005 0.000 0.284 201 L C -0.499 176.417 176.870 0.076 0.000 1.023 201 L CA -0.886 53.908 54.840 -0.076 0.000 0.810 201 L CB 1.983 44.023 42.059 -0.032 0.000 1.231 201 L HN 0.739 nan 8.230 nan 0.000 0.423 202 S N 2.139 117.852 115.700 0.021 0.000 2.452 202 S HA 0.487 4.954 4.470 -0.005 0.000 0.284 202 S C -0.889 173.688 174.600 -0.038 0.000 1.171 202 S CA -0.346 57.903 58.200 0.081 0.000 1.064 202 S CB 0.375 63.639 63.200 0.107 0.000 0.967 202 S HN 0.224 nan 8.310 nan 0.000 0.484 203 Y N 1.940 122.239 120.300 -0.002 0.000 2.377 203 Y HA 0.452 4.997 4.550 -0.009 0.000 0.339 203 Y C 0.307 176.254 175.900 0.079 0.000 1.011 203 Y CA -0.659 57.456 58.100 0.026 0.000 1.093 203 Y CB 1.464 39.919 38.460 -0.008 0.000 1.201 203 Y HN 0.521 nan 8.280 nan 0.000 0.455 204 Q N 1.538 121.472 119.800 0.224 0.000 2.340 204 Q HA 0.678 5.015 4.340 -0.005 0.000 0.268 204 Q C -1.305 174.836 176.000 0.235 0.000 1.031 204 Q CA -0.731 55.209 55.803 0.227 0.000 0.804 204 Q CB 2.273 31.134 28.738 0.204 0.000 1.286 204 Q HN 0.543 nan 8.270 nan 0.000 0.448 205 S N 0.932 116.759 115.700 0.212 0.000 2.557 205 S HA 0.872 5.339 4.470 -0.005 0.000 0.291 205 S C -1.365 173.304 174.600 0.116 0.000 1.116 205 S CA -0.834 57.430 58.200 0.107 0.000 0.992 205 S CB 1.743 64.887 63.200 -0.093 0.000 1.028 205 S HN 0.633 nan 8.310 nan 0.000 0.484 206 A N 3.348 126.210 122.820 0.071 0.000 2.343 206 A HA 0.796 5.113 4.320 -0.005 0.000 0.308 206 A C -0.979 176.610 177.584 0.008 0.000 1.092 206 A CA -0.645 51.432 52.037 0.067 0.000 0.751 206 A CB 0.653 19.709 19.000 0.093 0.000 1.203 206 A HN 0.782 nan 8.150 nan 0.000 0.452 207 L N 2.451 123.648 121.223 -0.043 0.000 2.317 207 L HA 0.753 5.090 4.340 -0.005 0.000 0.281 207 L C 0.445 177.303 176.870 -0.020 0.000 1.024 207 L CA -0.407 54.336 54.840 -0.162 0.000 0.810 207 L CB 1.857 43.555 42.059 -0.602 0.000 1.240 207 L HN 0.953 nan 8.230 nan 0.000 0.427 208 S N 1.877 117.648 115.700 0.119 0.000 2.752 208 S HA 0.696 5.163 4.470 -0.005 0.000 0.284 208 S C -1.316 173.404 174.600 0.200 0.000 1.189 208 S CA -1.086 57.244 58.200 0.217 0.000 0.835 208 S CB 2.734 66.000 63.200 0.110 0.000 1.192 208 S HN 0.391 nan 8.310 nan 0.000 0.506 209 K N 0.905 121.373 120.400 0.113 0.000 2.375 209 K HA 0.482 4.798 4.320 -0.005 0.000 0.249 209 K C -1.790 174.936 176.600 0.209 0.000 0.942 209 K CA -0.491 55.835 56.287 0.065 0.000 0.806 209 K CB 1.891 34.344 32.500 -0.079 0.000 1.227 209 K HN 0.793 nan 8.250 nan 0.000 0.430 210 D N 3.053 123.732 120.400 0.464 0.000 2.316 210 D HA 0.188 4.825 4.640 -0.005 0.000 0.245 210 D C -1.658 174.670 176.300 0.047 0.000 1.171 210 D CA -2.096 51.966 54.000 0.103 0.000 0.856 210 D CB 1.374 42.099 40.800 -0.124 0.000 1.090 210 D HN 0.040 nan 8.370 nan 0.000 0.476 211 P HA -0.069 nan 4.420 nan 0.000 0.219 211 P C 0.410 177.701 177.300 -0.015 0.000 1.146 211 P CA 0.770 63.877 63.100 0.012 0.000 0.808 211 P CB 0.301 32.004 31.700 0.005 0.000 0.779 212 N N -0.439 118.234 118.700 -0.045 0.000 2.314 212 N HA 0.007 4.744 4.740 -0.005 0.000 0.200 212 N C 0.211 175.664 175.510 -0.096 0.000 1.135 212 N CA 0.285 53.300 53.050 -0.059 0.000 0.835 212 N CB 0.080 38.533 38.487 -0.057 0.000 0.989 212 N HN 0.226 nan 8.380 nan 0.000 0.478 213 E N 1.176 121.287 120.200 -0.148 0.000 2.109 213 E HA 0.192 4.538 4.350 -0.005 0.000 0.278 213 E C 0.495 177.024 176.600 -0.119 0.000 0.954 213 E CA -0.394 55.857 56.400 -0.247 0.000 0.779 213 E CB 0.721 30.007 29.700 -0.690 0.000 1.093 213 E HN -0.265 nan 8.360 nan 0.000 0.401 214 K N 3.165 123.524 120.400 -0.068 0.000 2.305 214 K HA 0.142 4.459 4.320 -0.005 0.000 0.199 214 K C 0.303 176.921 176.600 0.031 0.000 1.047 214 K CA 0.406 56.689 56.287 -0.006 0.000 0.976 214 K CB 0.012 32.507 32.500 -0.008 0.000 0.765 214 K HN 0.416 nan 8.250 nan 0.000 0.474 215 R N 1.261 121.773 120.500 0.020 0.000 2.649 215 R HA 0.085 4.422 4.340 -0.005 0.000 0.270 215 R C -0.039 176.388 176.300 0.213 0.000 1.105 215 R CA -0.528 55.625 56.100 0.087 0.000 1.193 215 R CB 0.273 30.614 30.300 0.069 0.000 1.120 215 R HN -0.084 nan 8.270 nan 0.000 0.561 216 D N 1.375 121.925 120.400 0.250 0.000 2.348 216 D HA 0.061 4.698 4.640 -0.005 0.000 0.253 216 D C -0.574 176.019 176.300 0.490 0.000 1.161 216 D CA 0.449 54.663 54.000 0.356 0.000 0.876 216 D CB 0.401 41.406 40.800 0.341 0.000 1.160 216 D HN 0.539 nan 8.370 nan 0.000 0.459 217 H N 1.497 120.590 119.070 0.038 0.000 2.918 217 H HA 0.526 5.079 4.556 -0.005 0.000 0.303 217 H C -1.679 172.984 175.328 -1.109 0.000 1.380 217 H CA -1.095 54.684 56.048 -0.449 0.000 1.134 217 H CB 0.927 30.561 29.762 -0.213 0.000 1.842 217 H HN 0.435 nan 8.280 nan 0.000 0.533 218 M N 2.075 121.096 119.600 -0.965 0.000 2.322 218 M HA 0.417 4.894 4.480 -0.005 0.000 0.285 218 M C -2.175 174.055 176.300 -0.116 0.000 1.119 218 M CA -0.699 54.212 55.300 -0.650 0.000 0.953 218 M CB 2.136 34.325 32.600 -0.686 0.000 1.701 218 M HN 0.383 nan 8.290 nan 0.000 0.479 219 V N 5.074 124.984 119.914 -0.006 0.000 2.427 219 V HA 0.603 4.720 4.120 -0.005 0.000 0.286 219 V C -0.949 175.170 176.094 0.042 0.000 1.034 219 V CA -0.684 61.628 62.300 0.020 0.000 0.893 219 V CB 1.597 33.441 31.823 0.035 0.000 0.982 219 V HN 0.744 nan 8.190 nan 0.000 0.452 220 L N 6.602 127.853 121.223 0.046 0.000 2.381 220 L HA 0.765 5.102 4.340 -0.005 0.000 0.274 220 L C -1.194 175.671 176.870 -0.009 0.000 0.988 220 L CA -0.424 54.458 54.840 0.069 0.000 0.824 220 L CB 1.675 43.885 42.059 0.252 0.000 1.263 220 L HN 0.609 nan 8.230 nan 0.000 0.410 221 L N 4.293 125.499 121.223 -0.030 0.000 2.356 221 L HA 0.660 4.996 4.340 -0.005 0.000 0.277 221 L C -1.044 175.760 176.870 -0.111 0.000 0.996 221 L CA 0.162 54.939 54.840 -0.104 0.000 0.822 221 L CB 1.691 43.716 42.059 -0.056 0.000 1.256 221 L HN 0.738 nan 8.230 nan 0.000 0.413 222 E N 4.167 124.223 120.200 -0.241 0.000 2.266 222 E HA 0.476 4.822 4.350 -0.005 0.000 0.268 222 E C -1.740 174.596 176.600 -0.441 0.000 0.879 222 E CA -0.548 55.758 56.400 -0.157 0.000 0.762 222 E CB 2.217 31.902 29.700 -0.027 0.000 1.199 222 E HN 0.443 nan 8.360 nan 0.000 0.422 223 F N 1.126 121.060 119.950 -0.026 0.000 2.507 223 F HA 0.462 4.988 4.527 -0.001 0.000 0.325 223 F C -0.409 175.272 175.800 -0.199 0.000 1.116 223 F CA -0.772 57.187 58.000 -0.069 0.000 0.930 223 F CB 1.806 40.789 39.000 -0.028 0.000 1.146 223 F HN 0.076 nan 8.300 nan 0.000 0.447 224 V N 2.034 121.891 119.914 -0.095 0.000 2.668 224 V HA 0.591 4.708 4.120 -0.005 0.000 0.304 224 V C -0.807 175.155 176.094 -0.221 0.000 1.071 224 V CA -0.677 61.390 62.300 -0.388 0.000 0.894 224 V CB 2.114 33.501 31.823 -0.727 0.000 1.008 224 V HN 0.792 nan 8.190 nan 0.000 0.425 225 T N 3.383 117.797 114.554 -0.232 0.000 2.879 225 T HA 0.716 5.063 4.350 -0.005 0.000 0.290 225 T C 0.053 174.559 174.700 -0.325 0.000 0.993 225 T CA -0.309 61.660 62.100 -0.218 0.000 0.975 225 T CB 1.827 70.622 68.868 -0.121 0.000 0.981 225 T HN 0.993 nan 8.240 nan 0.000 0.439 226 A N 2.355 124.872 122.820 -0.505 0.000 2.425 226 A HA 0.851 5.168 4.320 -0.005 0.000 0.249 226 A C 0.359 177.645 177.584 -0.497 0.000 1.084 226 A CA -0.214 51.432 52.037 -0.653 0.000 0.781 226 A CB 0.031 18.227 19.000 -1.340 0.000 1.019 226 A HN 1.261 nan 8.150 nan 0.000 0.490 227 A N 0.052 122.504 122.820 -0.614 0.000 2.568 227 A HA 0.813 5.130 4.320 -0.005 0.000 0.291 227 A C 0.570 177.767 177.584 -0.646 0.000 1.159 227 A CA -0.022 51.656 52.037 -0.599 0.000 0.679 227 A CB 0.271 18.910 19.000 -0.601 0.000 1.285 227 A HN 2.625 nan 8.150 nan 0.000 0.428 228 G N -1.344 107.284 108.800 -0.288 0.000 2.179 228 G HA2 -0.092 3.865 3.960 -0.005 0.000 0.220 228 G HA3 -0.092 3.865 3.960 -0.005 0.000 0.220 228 G C -0.122 174.820 174.900 0.070 0.000 0.990 228 G CA 0.179 45.273 45.100 -0.010 0.000 0.646 228 G HN 1.066 nan 8.290 nan 0.000 0.517 229 I N 3.175 123.774 120.570 0.049 0.000 2.503 229 I HA 0.277 4.443 4.170 -0.005 0.000 0.277 229 I C 1.273 177.515 176.117 0.209 0.000 1.078 229 I CA -0.147 61.207 61.300 0.090 0.000 1.184 229 I CB 0.903 38.911 38.000 0.014 0.000 1.353 229 I HN 0.295 nan 8.210 nan 0.000 0.490 230 T N 0.000 114.624 114.554 0.116 0.000 3.816 230 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 230 T CA 0.000 62.115 62.100 0.024 0.000 1.349 230 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658