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 3dqm_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 -0.031 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 -0.124 nan 4.420 nan 0.000 0.220 -1 P C 1.566 178.847 177.300 -0.030 0.000 1.148 -1 P CA 0.622 63.707 63.100 -0.026 0.000 0.803 -1 P CB 0.212 31.899 31.700 -0.022 0.000 0.782 0 M N -0.001 119.577 119.600 -0.036 0.000 2.132 0 M HA -0.085 4.394 4.480 -0.002 0.000 0.263 0 M C 1.861 178.131 176.300 -0.049 0.000 1.065 0 M CA 1.735 57.009 55.300 -0.043 0.000 1.122 0 M CB -1.267 31.303 32.600 -0.050 0.000 1.365 0 M HN -0.302 nan 8.290 nan 0.000 0.411 1 V N -0.437 119.444 119.914 -0.055 0.000 2.407 1 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 1 V C 2.550 178.624 176.094 -0.033 0.000 1.055 1 V CA 1.981 64.247 62.300 -0.057 0.000 1.049 1 V CB -1.075 30.709 31.823 -0.065 0.000 0.662 1 V HN 0.682 nan 8.190 nan 0.000 0.455 2 S N -0.658 115.026 115.700 -0.027 0.000 2.370 2 S HA -0.288 4.181 4.470 -0.002 0.000 0.226 2 S C 2.139 176.730 174.600 -0.014 0.000 1.033 2 S CA 2.191 60.380 58.200 -0.018 0.000 1.011 2 S CB -0.269 62.918 63.200 -0.021 0.000 0.852 2 S HN 0.634 nan 8.310 nan 0.000 0.457 3 K N -0.002 120.387 120.400 -0.020 0.000 2.097 3 K HA -0.063 4.256 4.320 -0.002 0.000 0.206 3 K C 2.101 178.703 176.600 0.002 0.000 1.049 3 K CA 1.403 57.677 56.287 -0.023 0.000 0.933 3 K CB -0.701 31.783 32.500 -0.027 0.000 0.717 3 K HN 0.423 nan 8.250 nan 0.000 0.442 4 G N 0.715 109.534 108.800 0.032 0.000 2.394 4 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.215 4 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.215 4 G C 1.113 176.112 174.900 0.164 0.000 1.165 4 G CA 0.598 45.772 45.100 0.124 0.000 0.784 4 G HN 0.401 nan 8.290 nan 0.000 0.535 5 E N 0.461 120.705 120.200 0.072 0.000 2.077 5 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 5 E C 2.352 178.988 176.600 0.059 0.000 0.989 5 E CA 0.997 57.440 56.400 0.072 0.000 0.800 5 E CB -0.104 29.613 29.700 0.027 0.000 0.746 5 E HN 0.524 nan 8.360 nan 0.000 0.452 6 E N 0.309 120.515 120.200 0.011 0.000 2.338 6 E HA -0.124 4.225 4.350 -0.002 0.000 0.197 6 E C 1.957 178.505 176.600 -0.086 0.000 1.007 6 E CA 0.422 56.804 56.400 -0.031 0.000 0.849 6 E CB 0.100 29.770 29.700 -0.049 0.000 0.774 6 E HN 0.256 nan 8.360 nan 0.000 0.506 7 L N -0.961 120.201 121.223 -0.102 0.000 2.249 7 L HA -0.000 4.339 4.340 -0.002 0.000 0.207 7 L C 1.224 177.846 176.870 -0.413 0.000 1.090 7 L CA 0.640 55.261 54.840 -0.364 0.000 0.802 7 L CB 0.191 41.950 42.059 -0.501 0.000 0.947 7 L HN 0.087 nan 8.230 nan 0.000 0.453 8 F N -1.239 118.738 119.950 0.045 0.000 2.654 8 F HA 0.049 4.576 4.527 -0.000 0.000 0.303 8 F C 2.187 178.049 175.800 0.104 0.000 1.099 8 F CA 0.136 58.204 58.000 0.114 0.000 1.270 8 F CB -0.256 38.783 39.000 0.065 0.000 1.024 8 F HN -0.004 nan 8.300 nan 0.000 0.548 9 T N -2.136 112.514 114.554 0.159 0.000 2.720 9 T HA -0.012 4.337 4.350 -0.002 0.000 0.268 9 T C 1.577 176.349 174.700 0.120 0.000 1.037 9 T CA 1.232 63.400 62.100 0.114 0.000 1.144 9 T CB -0.607 68.295 68.868 0.056 0.000 0.864 9 T HN 0.258 nan 8.240 nan 0.000 0.444 10 G N 0.635 109.512 108.800 0.127 0.000 2.940 10 G HA2 0.540 4.499 3.960 -0.002 0.000 0.164 10 G HA3 0.540 4.499 3.960 -0.002 0.000 0.164 10 G C -0.929 174.072 174.900 0.169 0.000 1.326 10 G CA -0.637 44.541 45.100 0.130 0.000 1.020 10 G HN 0.280 nan 8.290 nan 0.000 0.586 11 V N 0.592 120.585 119.914 0.132 0.000 2.432 11 V HA 0.392 4.511 4.120 -0.002 0.000 0.271 11 V C -0.178 175.985 176.094 0.115 0.000 1.046 11 V CA -0.369 62.001 62.300 0.116 0.000 0.945 11 V CB 1.019 32.882 31.823 0.067 0.000 0.992 11 V HN 0.322 nan 8.190 nan 0.000 0.471 12 V N 8.289 128.298 119.914 0.158 0.000 2.417 12 V HA 0.401 4.520 4.120 -0.002 0.000 0.291 12 V C -2.127 174.018 176.094 0.086 0.000 1.024 12 V CA -1.959 60.457 62.300 0.193 0.000 0.861 12 V CB 1.958 34.040 31.823 0.431 0.000 0.985 12 V HN 0.727 nan 8.190 nan 0.000 0.436 13 P HA 0.369 nan 4.420 nan 0.000 0.271 13 P C -0.815 176.490 177.300 0.008 0.000 1.218 13 P CA 0.072 63.175 63.100 0.006 0.000 0.780 13 P CB 0.964 32.673 31.700 0.015 0.000 0.901 14 I N 1.837 122.375 120.570 -0.052 0.000 2.608 14 I HA 0.416 4.585 4.170 -0.002 0.000 0.295 14 I C -0.512 175.576 176.117 -0.048 0.000 1.049 14 I CA -1.071 60.208 61.300 -0.035 0.000 1.063 14 I CB 2.173 40.122 38.000 -0.084 0.000 1.248 14 I HN 0.136 nan 8.210 nan 0.000 0.424 15 L N 6.519 127.734 121.223 -0.014 0.000 2.385 15 L HA 0.707 5.046 4.340 -0.002 0.000 0.273 15 L C -1.139 175.754 176.870 0.039 0.000 0.990 15 L CA -0.481 54.353 54.840 -0.010 0.000 0.821 15 L CB 1.963 44.022 42.059 0.001 0.000 1.279 15 L HN 0.304 nan 8.230 nan 0.000 0.412 16 V N 3.887 123.838 119.914 0.062 0.000 2.604 16 V HA 0.676 4.795 4.120 -0.002 0.000 0.305 16 V C -0.837 175.358 176.094 0.168 0.000 1.043 16 V CA -0.666 61.737 62.300 0.171 0.000 0.888 16 V CB 1.909 33.935 31.823 0.339 0.000 0.995 16 V HN 0.683 nan 8.190 nan 0.000 0.429 17 E N 4.112 124.418 120.200 0.177 0.000 2.246 17 E HA 0.560 4.909 4.350 -0.002 0.000 0.266 17 E C -1.341 175.370 176.600 0.184 0.000 0.880 17 E CA -0.453 56.040 56.400 0.156 0.000 0.762 17 E CB 3.106 32.863 29.700 0.095 0.000 1.180 17 E HN 0.617 nan 8.360 nan 0.000 0.416 18 L N 2.447 123.798 121.223 0.213 0.000 2.381 18 L HA 0.480 4.819 4.340 -0.002 0.000 0.274 18 L C -1.267 175.632 176.870 0.048 0.000 0.988 18 L CA -0.587 54.358 54.840 0.175 0.000 0.824 18 L CB 1.523 43.779 42.059 0.330 0.000 1.263 18 L HN 0.227 nan 8.230 nan 0.000 0.410 19 D N 3.922 124.286 120.400 -0.060 0.000 2.303 19 D HA 0.612 5.251 4.640 -0.002 0.000 0.236 19 D C -0.289 175.786 176.300 -0.374 0.000 1.068 19 D CA 0.044 53.934 54.000 -0.182 0.000 0.830 19 D CB 2.193 42.925 40.800 -0.113 0.000 1.109 19 D HN 0.725 nan 8.370 nan 0.000 0.496 20 G N 0.807 109.146 108.800 -0.768 0.000 2.519 20 G HA2 0.480 4.439 3.960 -0.002 0.000 0.307 20 G HA3 0.480 4.439 3.960 -0.002 0.000 0.307 20 G C -1.404 172.973 174.900 -0.871 0.000 1.266 20 G CA -0.506 43.927 45.100 -1.111 0.000 0.970 20 G HN 0.284 nan 8.290 nan 0.000 0.481 21 D N 0.738 120.868 120.400 -0.449 0.000 2.602 21 D HA 0.356 4.995 4.640 -0.002 0.000 0.245 21 D C -1.187 175.101 176.300 -0.019 0.000 1.325 21 D CA -0.284 53.616 54.000 -0.166 0.000 0.952 21 D CB 1.835 42.566 40.800 -0.114 0.000 1.317 21 D HN 0.183 nan 8.370 nan 0.000 0.577 22 V N 4.580 124.570 119.914 0.128 0.000 2.350 22 V HA 0.319 4.438 4.120 -0.002 0.000 0.285 22 V C 0.340 176.560 176.094 0.210 0.000 1.014 22 V CA -0.793 61.594 62.300 0.147 0.000 0.831 22 V CB 0.986 32.818 31.823 0.015 0.000 1.000 22 V HN 0.673 nan 8.190 nan 0.000 0.433 23 N N 4.021 122.855 118.700 0.223 0.000 2.721 23 N HA -0.214 4.525 4.740 -0.002 0.000 0.249 23 N C 1.228 176.748 175.510 0.015 0.000 1.072 23 N CA 1.709 54.867 53.050 0.180 0.000 0.710 23 N CB -1.078 37.575 38.487 0.275 0.000 0.993 23 N HN 1.452 nan 8.380 nan 0.000 0.547 24 G N -1.509 107.288 108.800 -0.004 0.000 2.168 24 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.263 24 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.263 24 G C -0.239 174.574 174.900 -0.146 0.000 0.977 24 G CA 0.550 45.598 45.100 -0.086 0.000 0.659 24 G HN 0.719 nan 8.290 nan 0.000 0.533 25 H N 1.388 120.485 119.070 0.045 0.000 3.004 25 H HA 0.276 4.831 4.556 -0.001 0.000 0.267 25 H C 0.693 176.102 175.328 0.135 0.000 1.165 25 H CA 0.168 56.257 56.048 0.069 0.000 1.450 25 H CB 0.448 30.237 29.762 0.045 0.000 1.488 25 H HN 0.375 nan 8.280 nan 0.000 0.478 26 K N 3.677 124.178 120.400 0.168 0.000 2.218 26 K HA 0.371 4.690 4.320 -0.002 0.000 0.276 26 K C -0.342 176.385 176.600 0.212 0.000 1.022 26 K CA -0.226 56.108 56.287 0.079 0.000 0.946 26 K CB 0.912 33.410 32.500 -0.003 0.000 1.000 26 K HN 0.400 nan 8.250 nan 0.000 0.468 27 F N -2.577 117.359 119.950 -0.023 0.000 2.719 27 F HA 0.491 5.016 4.527 -0.002 0.000 0.309 27 F C -1.218 174.580 175.800 -0.003 0.000 1.138 27 F CA -1.053 56.935 58.000 -0.020 0.000 0.943 27 F CB 1.271 40.236 39.000 -0.059 0.000 1.304 27 F HN 0.233 nan 8.300 nan 0.000 0.445 28 S N 1.053 116.861 115.700 0.180 0.000 2.538 28 S HA 0.849 5.318 4.470 -0.002 0.000 0.288 28 S C -1.351 173.405 174.600 0.259 0.000 1.108 28 S CA -0.761 57.519 58.200 0.133 0.000 0.971 28 S CB 2.057 65.306 63.200 0.082 0.000 1.041 28 S HN 0.648 nan 8.310 nan 0.000 0.483 29 V N 1.996 122.082 119.914 0.287 0.000 2.709 29 V HA 0.607 4.726 4.120 -0.002 0.000 0.308 29 V C -0.429 175.825 176.094 0.267 0.000 1.062 29 V CA -0.648 61.864 62.300 0.353 0.000 0.901 29 V CB 2.241 34.380 31.823 0.527 0.000 1.003 29 V HN 0.847 nan 8.190 nan 0.000 0.425 30 S N 2.024 117.855 115.700 0.218 0.000 2.454 30 S HA 0.832 5.301 4.470 -0.002 0.000 0.306 30 S C 0.185 174.838 174.600 0.090 0.000 1.100 30 S CA -0.436 57.845 58.200 0.136 0.000 1.087 30 S CB 1.753 65.001 63.200 0.080 0.000 1.019 30 S HN 1.134 nan 8.310 nan 0.000 0.480 31 G N 1.604 110.414 108.800 0.015 0.000 2.519 31 G HA2 0.716 4.675 3.960 -0.002 0.000 0.307 31 G HA3 0.716 4.675 3.960 -0.002 0.000 0.307 31 G C -1.464 173.278 174.900 -0.265 0.000 1.266 31 G CA -0.675 44.239 45.100 -0.311 0.000 0.970 31 G HN 0.595 nan 8.290 nan 0.000 0.481 32 E N -0.578 119.406 120.200 -0.360 0.000 2.356 32 E HA 0.692 5.040 4.350 -0.002 0.000 0.275 32 E C -0.058 176.363 176.600 -0.299 0.000 0.904 32 E CA -0.733 55.520 56.400 -0.245 0.000 0.757 32 E CB 2.711 32.309 29.700 -0.170 0.000 1.232 32 E HN 0.950 nan 8.360 nan 0.000 0.442 33 G N 1.349 110.014 108.800 -0.226 0.000 2.399 33 G HA2 0.311 4.270 3.960 -0.002 0.000 0.256 33 G HA3 0.311 4.270 3.960 -0.002 0.000 0.256 33 G C -1.683 173.101 174.900 -0.193 0.000 1.236 33 G CA -0.564 44.403 45.100 -0.221 0.000 0.914 33 G HN 0.592 nan 8.290 nan 0.000 0.482 34 E N -1.250 118.813 120.200 -0.228 0.000 2.412 34 E HA 0.620 4.969 4.350 -0.002 0.000 0.279 34 E C -0.555 175.815 176.600 -0.385 0.000 0.984 34 E CA -0.828 55.430 56.400 -0.236 0.000 0.788 34 E CB 1.819 31.437 29.700 -0.136 0.000 1.277 34 E HN 1.291 nan 8.360 nan 0.000 0.455 35 G N 0.353 108.820 108.800 -0.555 0.000 2.519 35 G HA2 0.486 4.445 3.960 -0.002 0.000 0.307 35 G HA3 0.486 4.445 3.960 -0.002 0.000 0.307 35 G C -1.551 173.256 174.900 -0.156 0.000 1.266 35 G CA -0.477 44.177 45.100 -0.742 0.000 0.970 35 G HN 0.438 nan 8.290 nan 0.000 0.481 36 D N 0.888 121.320 120.400 0.052 0.000 2.363 36 D HA 0.439 5.078 4.640 -0.002 0.000 0.258 36 D C 1.106 177.579 176.300 0.288 0.000 1.259 36 D CA -0.130 54.013 54.000 0.239 0.000 0.921 36 D CB 1.239 42.192 40.800 0.256 0.000 1.201 36 D HN 0.373 nan 8.370 nan 0.000 0.524 37 A N 2.060 125.120 122.820 0.400 0.000 2.067 37 A HA -0.099 4.220 4.320 -0.002 0.000 0.219 37 A C 1.994 179.625 177.584 0.078 0.000 1.158 37 A CA 1.394 53.602 52.037 0.285 0.000 0.661 37 A CB -0.279 18.866 19.000 0.242 0.000 0.801 37 A HN 0.514 nan 8.150 nan 0.000 0.452 38 T N -0.902 113.636 114.554 -0.026 0.000 2.737 38 T HA -0.186 4.163 4.350 -0.002 0.000 0.269 38 T C 1.089 175.460 174.700 -0.548 0.000 1.040 38 T CA 1.976 63.864 62.100 -0.353 0.000 1.142 38 T CB -0.422 68.102 68.868 -0.572 0.000 0.861 38 T HN 0.690 nan 8.240 nan 0.000 0.456 39 Y N -0.054 120.319 120.300 0.122 0.000 2.485 39 Y HA 0.453 5.001 4.550 -0.004 0.000 0.260 39 Y C 1.736 177.738 175.900 0.170 0.000 1.173 39 Y CA -0.611 57.570 58.100 0.136 0.000 1.252 39 Y CB -0.239 38.316 38.460 0.158 0.000 1.123 39 Y HN 0.237 nan 8.280 nan 0.000 0.524 40 G N 1.353 110.260 108.800 0.179 0.000 2.225 40 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.267 40 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.267 40 G C 0.150 175.118 174.900 0.113 0.000 1.024 40 G CA 0.522 45.702 45.100 0.134 0.000 0.784 40 G HN 0.398 nan 8.290 nan 0.000 0.507 41 K N -0.377 120.082 120.400 0.099 0.000 2.185 41 K HA 0.735 5.054 4.320 -0.002 0.000 0.269 41 K C -0.243 176.212 176.600 -0.241 0.000 0.987 41 K CA -0.901 55.289 56.287 -0.161 0.000 0.865 41 K CB 0.606 33.093 32.500 -0.022 0.000 1.090 41 K HN 0.096 nan 8.250 nan 0.000 0.450 42 L N 2.727 123.733 121.223 -0.361 0.000 2.386 42 L HA 0.457 4.796 4.340 -0.002 0.000 0.271 42 L C -0.705 175.988 176.870 -0.296 0.000 0.993 42 L CA -0.475 54.177 54.840 -0.314 0.000 0.819 42 L CB 2.485 44.415 42.059 -0.214 0.000 1.294 42 L HN 0.615 nan 8.230 nan 0.000 0.414 43 T N 3.960 118.358 114.554 -0.260 0.000 2.840 43 T HA 0.799 5.148 4.350 -0.002 0.000 0.287 43 T C -0.717 173.845 174.700 -0.230 0.000 0.991 43 T CA -0.348 61.623 62.100 -0.214 0.000 0.964 43 T CB 0.727 69.487 68.868 -0.179 0.000 0.954 43 T HN 0.265 nan 8.240 nan 0.000 0.438 44 L N 2.527 123.604 121.223 -0.243 0.000 2.434 44 L HA 0.662 5.001 4.340 -0.002 0.000 0.260 44 L C -0.528 176.041 176.870 -0.502 0.000 0.983 44 L CA -0.960 53.621 54.840 -0.431 0.000 0.820 44 L CB 2.634 44.377 42.059 -0.527 0.000 1.361 44 L HN 0.354 nan 8.230 nan 0.000 0.410 45 K N 1.885 121.888 120.400 -0.662 0.000 2.471 45 K HA 0.628 4.947 4.320 -0.002 0.000 0.252 45 K C -1.873 174.302 176.600 -0.708 0.000 0.938 45 K CA -0.431 55.553 56.287 -0.505 0.000 0.796 45 K CB 1.316 33.654 32.500 -0.271 0.000 1.161 45 K HN 0.328 nan 8.250 nan 0.000 0.425 46 F N 4.393 124.205 119.950 -0.229 0.000 2.480 46 F HA 0.532 5.057 4.527 -0.003 0.000 0.329 46 F C 0.092 175.824 175.800 -0.115 0.000 1.091 46 F CA -0.783 57.071 58.000 -0.243 0.000 0.972 46 F CB 1.391 40.135 39.000 -0.427 0.000 1.150 46 F HN 0.236 nan 8.300 nan 0.000 0.467 47 I N 2.232 122.934 120.570 0.221 0.000 2.498 47 I HA 0.232 4.401 4.170 -0.002 0.000 0.290 47 I C -0.877 175.488 176.117 0.412 0.000 1.032 47 I CA -0.732 60.731 61.300 0.272 0.000 1.073 47 I CB 1.868 39.939 38.000 0.119 0.000 1.251 47 I HN 0.571 nan 8.210 nan 0.000 0.426 48 C N 5.218 124.838 119.300 0.533 0.000 2.540 48 C HA 0.161 4.620 4.460 -0.002 0.000 0.377 48 C C 1.835 176.970 174.990 0.241 0.000 1.274 48 C CA 0.023 59.270 59.018 0.381 0.000 1.718 48 C CB -0.888 27.031 27.740 0.299 0.000 2.391 48 C HN 0.961 nan 8.230 nan 0.000 0.565 49 T N 0.519 115.191 114.554 0.196 0.000 3.100 49 T HA -0.037 4.312 4.350 -0.002 0.000 0.253 49 T C 1.181 175.947 174.700 0.110 0.000 1.118 49 T CA 1.044 63.224 62.100 0.133 0.000 1.058 49 T CB -0.316 68.619 68.868 0.111 0.000 0.953 49 T HN 0.820 nan 8.240 nan 0.000 0.515 50 T N -2.033 112.597 114.554 0.127 0.000 3.105 50 T HA 0.610 4.959 4.350 -0.002 0.000 0.253 50 T C 1.322 176.077 174.700 0.091 0.000 1.047 50 T CA 0.158 62.321 62.100 0.104 0.000 0.944 50 T CB 0.006 68.948 68.868 0.123 0.000 1.016 50 T HN 0.846 nan 8.240 nan 0.000 0.544 51 G N 1.785 110.642 108.800 0.094 0.000 2.545 51 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.211 51 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.211 51 G C -0.761 174.180 174.900 0.069 0.000 1.167 51 G CA -0.481 44.663 45.100 0.074 0.000 1.151 51 G HN 0.616 nan 8.290 nan 0.000 0.581 52 K N 0.512 120.929 120.400 0.028 0.000 2.368 52 K HA 0.526 4.845 4.320 -0.002 0.000 0.282 52 K C 0.157 176.704 176.600 -0.087 0.000 1.035 52 K CA -0.495 55.782 56.287 -0.018 0.000 0.973 52 K CB 0.685 33.155 32.500 -0.051 0.000 0.957 52 K HN 0.613 nan 8.250 nan 0.000 0.474 53 L N 8.071 129.188 121.223 -0.177 0.000 2.410 53 L HA 0.224 4.563 4.340 -0.002 0.000 0.273 53 L C -1.815 174.826 176.870 -0.382 0.000 1.144 53 L CA -1.249 53.309 54.840 -0.470 0.000 0.863 53 L CB 0.980 42.517 42.059 -0.869 0.000 1.140 53 L HN 0.689 nan 8.230 nan 0.000 0.463 54 P HA 0.021 nan 4.420 nan 0.000 0.249 54 P C -0.359 176.611 177.300 -0.550 0.000 1.229 54 P CA 0.408 63.297 63.100 -0.350 0.000 0.788 54 P CB 0.091 31.577 31.700 -0.358 0.000 1.072 55 V N -4.813 114.679 119.914 -0.704 0.000 3.074 55 V HA 0.737 4.856 4.120 -0.002 0.000 0.314 55 V C -3.168 172.563 176.094 -0.605 0.000 1.117 55 V CA -3.343 58.497 62.300 -0.767 0.000 1.014 55 V CB 1.521 32.950 31.823 -0.656 0.000 1.057 55 V HN -0.345 nan 8.190 nan 0.000 0.438 56 P HA 0.222 nan 4.420 nan 0.000 0.271 56 P C -0.115 177.135 177.300 -0.084 0.000 1.220 56 P CA 0.194 63.193 63.100 -0.168 0.000 0.768 56 P CB 0.405 32.028 31.700 -0.128 0.000 0.848 57 W N 4.610 125.965 121.300 0.092 0.000 2.321 57 W HA -0.159 4.499 4.660 -0.003 0.000 0.306 57 W C -0.633 175.967 176.519 0.134 0.000 1.217 57 W CA 1.442 58.880 57.345 0.154 0.000 1.257 57 W CB -2.452 27.194 29.460 0.311 0.000 1.145 57 W HN 0.534 nan 8.180 nan 0.000 0.509 58 P HA -0.217 nan 4.420 nan 0.000 0.218 58 P C 1.569 179.032 177.300 0.272 0.000 1.146 58 P CA 2.815 66.119 63.100 0.340 0.000 0.813 58 P CB -0.587 31.277 31.700 0.273 0.000 0.778 59 T N -3.920 110.657 114.554 0.039 0.000 3.035 59 T HA -0.005 4.344 4.350 -0.002 0.000 0.268 59 T C 1.496 176.381 174.700 0.310 0.000 1.109 59 T CA 0.770 62.927 62.100 0.095 0.000 1.119 59 T CB -0.927 67.900 68.868 -0.068 0.000 0.900 59 T HN 0.084 nan 8.240 nan 0.000 0.503 60 L N 0.260 121.558 121.223 0.125 0.000 2.554 60 L HA 0.257 4.596 4.340 -0.002 0.000 0.225 60 L C 2.494 179.236 176.870 -0.213 0.000 1.104 60 L CA -0.113 54.608 54.840 -0.199 0.000 0.866 60 L CB -0.078 41.665 42.059 -0.527 0.000 1.047 60 L HN 0.105 nan 8.230 nan 0.000 0.468 61 V N 0.598 120.571 119.914 0.098 0.000 2.332 61 V HA -0.315 3.804 4.120 -0.002 0.000 0.248 61 V C 2.771 178.892 176.094 0.045 0.000 1.055 61 V CA 2.702 65.040 62.300 0.063 0.000 1.038 61 V CB -0.930 30.810 31.823 -0.138 0.000 0.651 61 V HN 0.673 nan 8.190 nan 0.000 0.450 62 T N -3.362 111.276 114.554 0.140 0.000 2.867 62 T HA -0.187 4.162 4.350 -0.002 0.000 0.268 62 T C 1.765 176.544 174.700 0.133 0.000 1.057 62 T CA 1.892 64.082 62.100 0.151 0.000 1.136 62 T CB -0.580 68.505 68.868 0.361 0.000 0.874 62 T HN 0.453 nan 8.240 nan 0.000 0.466 63 T N 1.386 115.963 114.554 0.039 0.000 2.812 63 T HA 0.213 4.562 4.350 -0.002 0.000 0.264 63 T C 0.509 175.219 174.700 0.016 0.000 1.042 63 T CA 0.410 62.492 62.100 -0.031 0.000 1.140 63 T CB -0.414 68.329 68.868 -0.208 0.000 0.870 63 T HN 0.285 nan 8.240 nan 0.000 0.445 69 M N -0.733 118.864 119.600 -0.004 0.000 2.539 69 M HA -0.147 4.332 4.480 -0.002 0.000 0.261 69 M C 2.299 178.309 176.300 -0.483 0.000 1.069 69 M CA 1.583 56.623 55.300 -0.434 0.000 1.081 69 M CB -0.504 31.372 32.600 -1.207 0.000 1.412 69 M HN 0.811 nan 8.290 nan 0.000 0.482 70 C N -0.910 118.262 119.300 -0.213 0.000 2.409 70 C HA -0.105 4.354 4.460 -0.002 0.000 0.288 70 C C 1.884 176.420 174.990 -0.756 0.000 1.395 70 C CA 0.035 58.808 59.018 -0.408 0.000 1.792 70 C CB -1.963 25.528 27.740 -0.416 0.000 1.847 70 C HN 0.401 nan 8.230 nan 0.000 0.534 71 F N 1.784 121.640 119.950 -0.157 0.000 2.727 71 F HA 0.483 5.008 4.527 -0.003 0.000 0.302 71 F C 1.781 177.528 175.800 -0.088 0.000 1.097 71 F CA -0.103 57.839 58.000 -0.096 0.000 1.330 71 F CB -0.691 38.311 39.000 0.003 0.000 1.084 71 F HN 0.198 nan 8.300 nan 0.000 0.578 72 A N 1.252 124.072 122.820 -0.000 0.000 2.531 72 A HA 0.078 4.397 4.320 -0.002 0.000 0.236 72 A C 0.813 178.425 177.584 0.047 0.000 1.062 72 A CA -0.280 51.741 52.037 -0.027 0.000 0.760 72 A CB -0.012 18.967 19.000 -0.035 0.000 0.995 72 A HN 0.398 nan 8.150 nan 0.000 0.501 73 R N 2.246 122.729 120.500 -0.028 0.000 2.220 73 R HA 0.276 4.615 4.340 -0.002 0.000 0.340 73 R C -1.559 174.692 176.300 -0.081 0.000 1.076 73 R CA -0.116 55.979 56.100 -0.009 0.000 0.920 73 R CB 0.014 30.302 30.300 -0.020 0.000 1.062 73 R HN 0.662 nan 8.270 nan 0.000 0.469 74 Y N 6.314 126.559 120.300 -0.092 0.000 2.365 74 Y HA 0.253 4.805 4.550 0.003 0.000 0.340 74 Y C -1.667 174.153 175.900 -0.133 0.000 1.016 74 Y CA -2.278 55.750 58.100 -0.120 0.000 1.196 74 Y CB 0.906 39.298 38.460 -0.114 0.000 1.167 74 Y HN 0.590 nan 8.280 nan 0.000 0.509 75 P HA -0.094 nan 4.420 nan 0.000 0.267 75 P C 0.541 177.793 177.300 -0.080 0.000 1.201 75 P CA 0.309 63.351 63.100 -0.096 0.000 0.775 75 P CB 0.824 32.412 31.700 -0.186 0.000 0.854 76 D N 1.349 121.756 120.400 0.011 0.000 2.133 76 D HA -0.283 4.356 4.640 -0.002 0.000 0.192 76 D C 1.587 177.905 176.300 0.031 0.000 1.001 76 D CA 1.504 55.520 54.000 0.028 0.000 0.844 76 D CB -0.244 40.592 40.800 0.058 0.000 0.944 76 D HN 0.588 nan 8.370 nan 0.000 0.447 77 H N -0.619 118.465 119.070 0.023 0.000 2.518 77 H HA -0.051 4.503 4.556 -0.004 0.000 0.289 77 H C 1.390 176.755 175.328 0.061 0.000 1.051 77 H CA 0.802 56.869 56.048 0.031 0.000 1.280 77 H CB -0.390 29.388 29.762 0.027 0.000 1.380 77 H HN 0.347 nan 8.280 nan 0.000 0.566 78 M N 0.364 119.804 119.600 -0.267 0.000 2.333 78 M HA 0.104 4.583 4.480 -0.002 0.000 0.257 78 M C 1.263 177.568 176.300 0.008 0.000 1.078 78 M CA -0.196 55.054 55.300 -0.084 0.000 1.005 78 M CB 0.575 33.061 32.600 -0.190 0.000 1.444 78 M HN -0.052 nan 8.290 nan 0.000 0.496 79 K N 0.895 121.258 120.400 -0.061 0.000 2.211 79 K HA -0.135 4.184 4.320 -0.002 0.000 0.204 79 K C 1.379 177.838 176.600 -0.235 0.000 1.047 79 K CA 1.191 57.403 56.287 -0.124 0.000 0.935 79 K CB -0.262 32.184 32.500 -0.089 0.000 0.728 79 K HN 0.575 nan 8.250 nan 0.000 0.452 80 Q N -0.069 119.546 119.800 -0.309 0.000 2.515 80 Q HA -0.067 4.272 4.340 -0.002 0.000 0.212 80 Q C 0.596 176.253 176.000 -0.572 0.000 0.970 80 Q CA 0.595 56.147 55.803 -0.419 0.000 0.941 80 Q CB 0.077 28.558 28.738 -0.428 0.000 0.998 80 Q HN 0.484 nan 8.270 nan 0.000 0.518 81 H N -0.424 118.540 119.070 -0.178 0.000 2.542 81 H HA 0.122 4.678 4.556 -0.001 0.000 0.283 81 H C -0.302 174.820 175.328 -0.343 0.000 1.059 81 H CA -0.041 55.886 56.048 -0.202 0.000 1.162 81 H CB 0.487 30.104 29.762 -0.241 0.000 1.539 81 H HN 0.088 nan 8.280 nan 0.000 0.543 82 D N 0.953 121.051 120.400 -0.503 0.000 2.500 82 D HA -0.048 4.591 4.640 -0.002 0.000 0.219 82 D C 0.996 177.068 176.300 -0.380 0.000 1.137 82 D CA -0.594 52.901 54.000 -0.841 0.000 0.946 82 D CB -0.326 39.838 40.800 -1.060 0.000 1.022 82 D HN 0.093 nan 8.370 nan 0.000 0.518 83 F N 3.282 122.953 119.950 -0.465 0.000 2.171 83 F HA -0.138 4.387 4.527 -0.002 0.000 0.300 83 F C 1.082 176.636 175.800 -0.411 0.000 1.090 83 F CA 1.354 59.072 58.000 -0.470 0.000 1.293 83 F CB -0.178 38.423 39.000 -0.665 0.000 1.013 83 F HN 0.195 nan 8.300 nan 0.000 0.486 84 F N 1.188 121.016 119.950 -0.205 0.000 2.102 84 F HA -0.109 4.417 4.527 -0.002 0.000 0.298 84 F C 2.348 178.033 175.800 -0.191 0.000 1.105 84 F CA 1.655 59.493 58.000 -0.271 0.000 1.239 84 F CB -1.051 37.901 39.000 -0.079 0.000 0.991 84 F HN -0.154 nan 8.300 nan 0.000 0.474 85 K N 0.312 120.666 120.400 -0.077 0.000 2.147 85 K HA -0.130 4.189 4.320 -0.002 0.000 0.205 85 K C 2.259 178.839 176.600 -0.033 0.000 1.049 85 K CA 1.575 57.808 56.287 -0.091 0.000 0.936 85 K CB -0.519 31.850 32.500 -0.219 0.000 0.722 85 K HN 0.344 nan 8.250 nan 0.000 0.446 86 S N 1.019 116.611 115.700 -0.179 0.000 2.423 86 S HA -0.068 4.401 4.470 -0.002 0.000 0.231 86 S C 2.154 176.653 174.600 -0.167 0.000 1.014 86 S CA 0.880 58.977 58.200 -0.172 0.000 0.965 86 S CB -0.135 62.935 63.200 -0.217 0.000 0.785 86 S HN 0.278 nan 8.310 nan 0.000 0.495 87 A N 1.169 123.835 122.820 -0.257 0.000 2.167 87 A HA 0.361 4.680 4.320 -0.002 0.000 0.214 87 A C 1.081 178.684 177.584 0.033 0.000 1.151 87 A CA 0.282 52.226 52.037 -0.155 0.000 0.735 87 A CB -0.389 18.459 19.000 -0.254 0.000 0.802 87 A HN 0.503 nan 8.150 nan 0.000 0.467 88 M N -0.227 119.439 119.600 0.110 0.000 2.291 88 M HA 0.228 4.707 4.480 -0.002 0.000 0.324 88 M C -1.705 174.662 176.300 0.112 0.000 1.148 88 M CA -2.356 53.071 55.300 0.211 0.000 1.104 88 M CB 0.117 32.991 32.600 0.456 0.000 1.483 88 M HN -0.064 nan 8.290 nan 0.000 0.467 89 P HA -0.004 nan 4.420 nan 0.000 0.236 89 P C 0.461 177.864 177.300 0.172 0.000 1.177 89 P CA 0.977 64.199 63.100 0.203 0.000 0.773 89 P CB 0.206 31.924 31.700 0.030 0.000 0.878 90 E N 0.416 120.672 120.200 0.093 0.000 2.153 90 E HA 0.142 4.491 4.350 -0.002 0.000 0.194 90 E C 1.424 178.060 176.600 0.060 0.000 0.988 90 E CA 1.311 57.752 56.400 0.068 0.000 0.811 90 E CB -0.794 28.936 29.700 0.050 0.000 0.746 90 E HN 0.346 nan 8.360 nan 0.000 0.466 91 G N -0.759 108.079 108.800 0.064 0.000 2.483 91 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.521 91 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.521 91 G C -1.198 173.755 174.900 0.088 0.000 1.278 91 G CA -0.583 44.511 45.100 -0.010 0.000 0.965 91 G HN 0.274 nan 8.290 nan 0.000 0.504 92 Y N -2.756 117.604 120.300 0.100 0.000 2.609 92 Y HA 0.788 5.337 4.550 -0.002 0.000 0.342 92 Y C -0.070 175.931 175.900 0.168 0.000 1.058 92 Y CA -1.624 56.568 58.100 0.155 0.000 1.055 92 Y CB 1.139 39.745 38.460 0.243 0.000 1.292 92 Y HN 0.726 nan 8.280 nan 0.000 0.476 93 V N 2.405 122.563 119.914 0.408 0.000 2.465 93 V HA 0.365 4.484 4.120 -0.002 0.000 0.279 93 V C -0.475 175.867 176.094 0.413 0.000 1.045 93 V CA -0.538 61.950 62.300 0.313 0.000 0.938 93 V CB 1.184 33.127 31.823 0.200 0.000 0.986 93 V HN 0.839 nan 8.190 nan 0.000 0.467 94 Q N 3.421 123.439 119.800 0.363 0.000 2.327 94 Q HA 0.497 4.836 4.340 -0.002 0.000 0.270 94 Q C -0.940 175.191 176.000 0.218 0.000 1.022 94 Q CA -0.440 55.567 55.803 0.339 0.000 0.773 94 Q CB 1.554 30.548 28.738 0.427 0.000 1.251 94 Q HN 0.823 nan 8.270 nan 0.000 0.457 95 E N 2.997 123.303 120.200 0.176 0.000 2.212 95 E HA 0.558 4.907 4.350 -0.002 0.000 0.268 95 E C -1.022 175.649 176.600 0.118 0.000 0.902 95 E CA -0.828 55.646 56.400 0.124 0.000 0.779 95 E CB 1.945 31.703 29.700 0.097 0.000 1.172 95 E HN 0.407 nan 8.360 nan 0.000 0.409 96 R N 1.032 121.582 120.500 0.082 0.000 2.725 96 R HA 0.508 4.847 4.340 -0.002 0.000 0.277 96 R C -1.100 175.189 176.300 -0.018 0.000 0.987 96 R CA -0.810 55.324 56.100 0.057 0.000 0.901 96 R CB 2.450 32.782 30.300 0.053 0.000 1.207 96 R HN 0.425 nan 8.270 nan 0.000 0.463 97 T N 2.764 117.283 114.554 -0.059 0.000 2.792 97 T HA 0.522 4.871 4.350 -0.002 0.000 0.280 97 T C -0.069 174.408 174.700 -0.371 0.000 0.990 97 T CA -0.468 61.466 62.100 -0.277 0.000 0.960 97 T CB 0.986 69.603 68.868 -0.418 0.000 0.939 97 T HN 0.326 nan 8.240 nan 0.000 0.439 98 I N 3.706 123.969 120.570 -0.512 0.000 2.411 98 I HA 0.382 4.551 4.170 -0.002 0.000 0.284 98 I C -0.951 174.762 176.117 -0.673 0.000 1.012 98 I CA -0.710 60.202 61.300 -0.648 0.000 1.119 98 I CB 0.901 38.439 38.000 -0.771 0.000 1.261 98 I HN 0.548 nan 8.210 nan 0.000 0.448 99 F N 5.984 125.696 119.950 -0.397 0.000 2.391 99 F HA 0.390 4.915 4.527 -0.003 0.000 0.359 99 F C -0.040 175.517 175.800 -0.405 0.000 1.122 99 F CA -0.452 57.376 58.000 -0.287 0.000 1.120 99 F CB 0.434 39.352 39.000 -0.137 0.000 1.142 99 F HN 0.234 nan 8.300 nan 0.000 0.483 100 F N 3.013 122.944 119.950 -0.032 0.000 2.413 100 F HA 0.225 4.750 4.527 -0.002 0.000 0.359 100 F C 0.684 176.479 175.800 -0.010 0.000 1.122 100 F CA -0.937 57.049 58.000 -0.024 0.000 1.160 100 F CB 0.702 39.687 39.000 -0.026 0.000 1.146 100 F HN 0.352 nan 8.300 nan 0.000 0.514 101 K N 3.982 124.448 120.400 0.109 0.000 2.511 101 K HA -0.122 4.197 4.320 -0.002 0.000 0.277 101 K C 0.268 176.911 176.600 0.071 0.000 1.025 101 K CA 0.668 56.994 56.287 0.064 0.000 1.112 101 K CB 0.043 32.567 32.500 0.040 0.000 0.859 101 K HN 0.703 nan 8.250 nan 0.000 0.485 102 D N 1.594 122.013 120.400 0.032 0.000 3.012 102 D HA -0.205 4.434 4.640 -0.002 0.000 0.222 102 D C -0.431 175.879 176.300 0.018 0.000 1.167 102 D CA 1.603 55.615 54.000 0.020 0.000 0.854 102 D CB -0.683 40.132 40.800 0.024 0.000 1.107 102 D HN 0.768 nan 8.370 nan 0.000 0.421 103 D N -2.059 118.346 120.400 0.007 0.000 3.236 103 D HA 0.533 5.172 4.640 -0.002 0.000 0.325 103 D C 0.549 176.689 176.300 -0.267 0.000 1.352 103 D CA 0.292 54.256 54.000 -0.060 0.000 0.979 103 D CB 0.464 41.294 40.800 0.049 0.000 1.410 103 D HN 0.006 nan 8.370 nan 0.000 0.588 104 G N -0.753 107.553 108.800 -0.823 0.000 2.563 104 G HA2 0.503 4.462 3.960 -0.002 0.000 0.283 104 G HA3 0.503 4.462 3.960 -0.002 0.000 0.283 104 G C -0.448 173.826 174.900 -1.044 0.000 1.309 104 G CA -0.262 43.897 45.100 -1.567 0.000 1.022 104 G HN 0.658 nan 8.290 nan 0.000 0.501 105 N N -2.784 115.473 118.700 -0.739 0.000 2.262 105 N HA 0.493 5.232 4.740 -0.002 0.000 0.295 105 N C -1.826 173.847 175.510 0.273 0.000 1.161 105 N CA -0.846 52.102 53.050 -0.170 0.000 0.767 105 N CB 1.625 39.915 38.487 -0.328 0.000 1.499 105 N HN 0.322 nan 8.380 nan 0.000 0.476 106 Y N 0.038 120.430 120.300 0.152 0.000 2.360 106 Y HA 0.494 5.043 4.550 -0.002 0.000 0.337 106 Y C -0.124 175.732 175.900 -0.074 0.000 1.039 106 Y CA -1.063 57.116 58.100 0.132 0.000 1.109 106 Y CB 1.622 40.183 38.460 0.167 0.000 1.201 106 Y HN 0.441 nan 8.280 nan 0.000 0.458 107 K N 1.719 122.180 120.400 0.102 0.000 2.292 107 K HA 0.603 4.922 4.320 -0.002 0.000 0.257 107 K C -0.645 175.958 176.600 0.004 0.000 0.940 107 K CA -0.776 55.510 56.287 -0.001 0.000 0.811 107 K CB 1.808 34.291 32.500 -0.027 0.000 1.120 107 K HN 0.702 nan 8.250 nan 0.000 0.428 108 T N -0.171 114.386 114.554 0.006 0.000 2.861 108 T HA 0.460 4.809 4.350 -0.002 0.000 0.287 108 T C -0.685 174.035 174.700 0.032 0.000 1.003 108 T CA -1.024 61.080 62.100 0.007 0.000 0.977 108 T CB 1.650 70.525 68.868 0.012 0.000 0.996 108 T HN 0.550 nan 8.240 nan 0.000 0.448 109 R N 1.867 122.385 120.500 0.031 0.000 2.476 109 R HA 0.726 5.065 4.340 -0.002 0.000 0.305 109 R C -1.335 175.004 176.300 0.066 0.000 0.965 109 R CA -0.618 55.516 56.100 0.056 0.000 0.867 109 R CB 1.419 31.745 30.300 0.044 0.000 1.176 109 R HN 0.966 nan 8.270 nan 0.000 0.447 110 A N 3.804 126.685 122.820 0.102 0.000 2.413 110 A HA 0.525 4.844 4.320 -0.002 0.000 0.307 110 A C -1.196 176.451 177.584 0.106 0.000 1.087 110 A CA -0.764 51.336 52.037 0.105 0.000 0.750 110 A CB 1.658 20.738 19.000 0.135 0.000 1.296 110 A HN 0.786 nan 8.150 nan 0.000 0.423 111 E N 0.799 121.036 120.200 0.063 0.000 2.165 111 E HA 0.504 4.853 4.350 -0.002 0.000 0.266 111 E C -1.434 175.134 176.600 -0.053 0.000 0.889 111 E CA -0.669 55.743 56.400 0.020 0.000 0.756 111 E CB 2.230 31.943 29.700 0.023 0.000 1.131 111 E HN 0.332 nan 8.360 nan 0.000 0.411 112 V N 4.133 123.922 119.914 -0.207 0.000 2.409 112 V HA 0.465 4.584 4.120 -0.002 0.000 0.291 112 V C -0.201 175.669 176.094 -0.374 0.000 1.020 112 V CA -0.558 61.536 62.300 -0.344 0.000 0.848 112 V CB 0.934 32.383 31.823 -0.625 0.000 0.990 112 V HN 0.712 nan 8.190 nan 0.000 0.430 113 K N 3.286 123.542 120.400 -0.241 0.000 2.615 113 K HA 0.594 4.913 4.320 -0.002 0.000 0.291 113 K C -1.555 174.927 176.600 -0.196 0.000 1.017 113 K CA -0.948 55.240 56.287 -0.164 0.000 0.882 113 K CB 1.241 33.710 32.500 -0.051 0.000 1.522 113 K HN 0.184 nan 8.250 nan 0.000 0.412 114 F N 1.507 121.437 119.950 -0.034 0.000 2.443 114 F HA 0.224 4.750 4.527 -0.002 0.000 0.353 114 F C 0.409 176.197 175.800 -0.021 0.000 1.101 114 F CA 0.094 58.072 58.000 -0.035 0.000 1.226 114 F CB 1.011 39.969 39.000 -0.070 0.000 1.140 114 F HN 0.318 nan 8.300 nan 0.000 0.557 115 E N 2.944 123.235 120.200 0.151 0.000 2.183 115 E HA 0.359 4.708 4.350 -0.002 0.000 0.250 115 E C 0.737 177.407 176.600 0.117 0.000 0.901 115 E CA 0.030 56.490 56.400 0.101 0.000 0.741 115 E CB 1.002 30.734 29.700 0.053 0.000 1.182 115 E HN 0.827 nan 8.360 nan 0.000 0.425 116 G N 4.554 113.415 108.800 0.101 0.000 2.561 116 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.289 116 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.289 116 G C 0.494 175.455 174.900 0.101 0.000 1.169 116 G CA 0.328 45.466 45.100 0.064 0.000 0.980 116 G HN 0.504 nan 8.290 nan 0.000 0.550 117 D N 1.377 121.828 120.400 0.084 0.000 2.340 117 D HA 0.206 4.845 4.640 -0.002 0.000 0.220 117 D C 1.021 177.469 176.300 0.246 0.000 1.039 117 D CA 1.217 55.277 54.000 0.100 0.000 0.866 117 D CB 0.059 40.882 40.800 0.040 0.000 0.913 117 D HN 0.342 nan 8.370 nan 0.000 0.523 118 T N 1.687 116.379 114.554 0.229 0.000 2.795 118 T HA 0.235 4.584 4.350 -0.002 0.000 0.282 118 T C -0.026 174.704 174.700 0.050 0.000 0.980 118 T CA -0.651 61.533 62.100 0.140 0.000 1.012 118 T CB 2.041 70.949 68.868 0.067 0.000 0.936 118 T HN -0.088 nan 8.240 nan 0.000 0.457 119 L N 5.431 126.592 121.223 -0.103 0.000 2.281 119 L HA 0.521 4.860 4.340 -0.002 0.000 0.285 119 L C -0.899 175.896 176.870 -0.125 0.000 1.074 119 L CA -0.174 54.435 54.840 -0.385 0.000 0.817 119 L CB 0.461 42.356 42.059 -0.274 0.000 1.168 119 L HN 0.394 nan 8.230 nan 0.000 0.434 120 V N 5.380 125.211 119.914 -0.139 0.000 2.555 120 V HA 0.405 4.524 4.120 -0.002 0.000 0.302 120 V C -0.165 175.914 176.094 -0.024 0.000 1.038 120 V CA -0.832 61.444 62.300 -0.040 0.000 0.887 120 V CB 2.009 33.821 31.823 -0.019 0.000 0.991 120 V HN 0.808 nan 8.190 nan 0.000 0.434 121 N N 3.849 122.576 118.700 0.045 0.000 2.623 121 N HA 0.349 5.088 4.740 -0.002 0.000 0.256 121 N C -0.626 174.948 175.510 0.106 0.000 1.045 121 N CA -0.500 52.598 53.050 0.081 0.000 0.863 121 N CB 0.882 39.461 38.487 0.153 0.000 1.182 121 N HN 0.574 nan 8.380 nan 0.000 0.523 122 R N 3.347 123.890 120.500 0.071 0.000 2.207 122 R HA 0.506 4.845 4.340 -0.002 0.000 0.334 122 R C -0.343 176.004 176.300 0.077 0.000 1.013 122 R CA -0.375 55.769 56.100 0.074 0.000 0.858 122 R CB 0.945 31.273 30.300 0.047 0.000 1.094 122 R HN 0.504 nan 8.270 nan 0.000 0.457 123 I N 1.989 122.612 120.570 0.087 0.000 2.509 123 I HA 0.293 4.462 4.170 -0.002 0.000 0.293 123 I C -0.360 175.768 176.117 0.019 0.000 1.020 123 I CA -0.809 60.532 61.300 0.068 0.000 1.088 123 I CB 2.382 40.437 38.000 0.092 0.000 1.267 123 I HN 0.420 nan 8.210 nan 0.000 0.430 124 E N 5.815 126.010 120.200 -0.008 0.000 2.199 124 E HA 0.665 5.014 4.350 -0.002 0.000 0.269 124 E C -1.245 175.305 176.600 -0.083 0.000 0.899 124 E CA -0.728 55.639 56.400 -0.055 0.000 0.772 124 E CB 3.071 32.747 29.700 -0.040 0.000 1.155 124 E HN 0.401 nan 8.360 nan 0.000 0.408 125 L N 2.292 123.421 121.223 -0.156 0.000 2.381 125 L HA 0.574 4.913 4.340 -0.002 0.000 0.274 125 L C -1.553 175.207 176.870 -0.184 0.000 0.988 125 L CA -0.903 53.825 54.840 -0.187 0.000 0.824 125 L CB 1.021 42.907 42.059 -0.289 0.000 1.263 125 L HN 0.255 nan 8.230 nan 0.000 0.410 126 K N 3.460 123.803 120.400 -0.094 0.000 2.376 126 K HA 0.705 5.024 4.320 -0.002 0.000 0.257 126 K C -0.410 176.242 176.600 0.088 0.000 0.939 126 K CA -0.484 55.785 56.287 -0.030 0.000 0.809 126 K CB 2.077 34.572 32.500 -0.008 0.000 1.121 126 K HN 0.709 nan 8.250 nan 0.000 0.425 127 G N 2.992 111.897 108.800 0.174 0.000 2.415 127 G HA2 0.732 4.691 3.960 -0.002 0.000 0.327 127 G HA3 0.732 4.691 3.960 -0.002 0.000 0.327 127 G C -0.520 174.645 174.900 0.442 0.000 1.182 127 G CA -0.670 44.740 45.100 0.516 0.000 0.924 127 G HN 0.610 nan 8.290 nan 0.000 0.470 128 I N -1.187 119.614 120.570 0.386 0.000 2.828 128 I HA 0.627 4.796 4.170 -0.002 0.000 0.302 128 I C -0.250 175.860 176.117 -0.010 0.000 1.101 128 I CA -0.931 60.483 61.300 0.189 0.000 1.031 128 I CB 2.608 40.656 38.000 0.079 0.000 1.231 128 I HN 0.520 nan 8.210 nan 0.000 0.427 129 D N 1.808 122.219 120.400 0.017 0.000 3.041 129 D HA -0.180 4.459 4.640 -0.002 0.000 0.220 129 D C -0.463 175.723 176.300 -0.189 0.000 1.157 129 D CA 0.994 54.940 54.000 -0.091 0.000 0.876 129 D CB -0.699 40.017 40.800 -0.139 0.000 1.107 129 D HN 0.416 nan 8.370 nan 0.000 0.422 130 F N 1.008 120.975 119.950 0.028 0.000 2.450 130 F HA 0.195 4.720 4.527 -0.003 0.000 0.339 130 F C 1.601 177.400 175.800 -0.002 0.000 1.146 130 F CA 0.200 58.198 58.000 -0.003 0.000 1.267 130 F CB 0.557 39.543 39.000 -0.023 0.000 1.178 130 F HN -0.368 nan 8.300 nan 0.000 0.585 131 K N 2.232 122.740 120.400 0.180 0.000 2.276 131 K HA 0.076 4.395 4.320 -0.002 0.000 0.285 131 K C 0.793 177.450 176.600 0.096 0.000 1.062 131 K CA -0.480 55.867 56.287 0.100 0.000 0.918 131 K CB 1.016 33.551 32.500 0.058 0.000 1.055 131 K HN 0.512 nan 8.250 nan 0.000 0.477 132 E N 1.895 122.145 120.200 0.084 0.000 2.171 132 E HA -0.206 4.143 4.350 -0.002 0.000 0.197 132 E C 0.486 177.097 176.600 0.019 0.000 0.997 132 E CA 1.524 57.962 56.400 0.063 0.000 0.810 132 E CB 0.076 29.823 29.700 0.078 0.000 0.738 132 E HN 0.646 nan 8.360 nan 0.000 0.467 133 D N -1.346 119.067 120.400 0.022 0.000 2.440 133 D HA 0.148 4.787 4.640 -0.002 0.000 0.216 133 D C 0.916 177.219 176.300 0.006 0.000 1.150 133 D CA -0.029 53.977 54.000 0.010 0.000 0.832 133 D CB -0.305 40.505 40.800 0.017 0.000 0.992 133 D HN -0.006 nan 8.370 nan 0.000 0.502 134 G N 0.273 109.078 108.800 0.008 0.000 2.535 134 G HA2 0.022 3.981 3.960 -0.002 0.000 0.282 134 G HA3 0.022 3.981 3.960 -0.002 0.000 0.282 134 G C 0.942 175.826 174.900 -0.028 0.000 1.350 134 G CA -0.555 44.550 45.100 0.008 0.000 1.039 134 G HN -0.042 nan 8.290 nan 0.000 0.509 135 N N -0.865 117.819 118.700 -0.026 0.000 2.272 135 N HA -0.107 4.632 4.740 -0.002 0.000 0.185 135 N C 1.957 177.373 175.510 -0.156 0.000 1.014 135 N CA 0.915 53.932 53.050 -0.055 0.000 0.870 135 N CB -0.086 38.391 38.487 -0.016 0.000 0.975 135 N HN 0.358 nan 8.380 nan 0.000 0.433 136 I N 0.326 120.761 120.570 -0.226 0.000 2.594 136 I HA -0.019 4.150 4.170 -0.002 0.000 0.237 136 I C 2.141 177.946 176.117 -0.520 0.000 1.071 136 I CA 0.435 61.469 61.300 -0.444 0.000 1.427 136 I CB -0.374 37.242 38.000 -0.640 0.000 1.218 136 I HN -0.062 nan 8.210 nan 0.000 0.444 137 L N 0.282 121.272 121.223 -0.389 0.000 2.275 137 L HA -0.032 4.307 4.340 -0.002 0.000 0.215 137 L C 1.959 178.673 176.870 -0.260 0.000 1.119 137 L CA 1.089 55.699 54.840 -0.383 0.000 0.790 137 L CB -0.689 41.237 42.059 -0.222 0.000 0.919 137 L HN 0.411 nan 8.230 nan 0.000 0.443 138 G N -2.920 105.780 108.800 -0.168 0.000 3.189 138 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.225 138 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.225 138 G C 0.236 175.152 174.900 0.026 0.000 1.159 138 G CA -0.306 44.772 45.100 -0.036 0.000 0.763 138 G HN 0.527 nan 8.290 nan 0.000 0.549 139 H N -0.136 118.860 119.070 -0.124 0.000 2.604 139 H HA -0.125 4.430 4.556 -0.002 0.000 0.321 139 H C 0.550 175.847 175.328 -0.052 0.000 1.132 139 H CA 1.271 57.259 56.048 -0.101 0.000 1.129 139 H CB -1.089 28.613 29.762 -0.099 0.000 1.526 139 H HN 0.509 nan 8.280 nan 0.000 0.415 140 K N 0.651 121.060 120.400 0.016 0.000 2.399 140 K HA 0.297 4.616 4.320 -0.002 0.000 0.204 140 K C 0.691 177.314 176.600 0.037 0.000 1.023 140 K CA -0.037 56.268 56.287 0.031 0.000 1.127 140 K CB 1.103 33.613 32.500 0.017 0.000 0.856 140 K HN 0.159 nan 8.250 nan 0.000 0.514 141 L N 1.658 122.899 121.223 0.031 0.000 2.334 141 L HA 0.262 4.601 4.340 -0.002 0.000 0.277 141 L C 0.422 177.360 176.870 0.112 0.000 1.075 141 L CA -0.676 54.198 54.840 0.057 0.000 0.804 141 L CB 1.019 43.079 42.059 0.002 0.000 1.174 141 L HN 0.089 nan 8.230 nan 0.000 0.438 142 E N 0.613 120.888 120.200 0.125 0.000 2.390 142 E HA -0.009 4.340 4.350 -0.002 0.000 0.261 142 E C -1.081 175.655 176.600 0.227 0.000 1.076 142 E CA -0.254 56.240 56.400 0.157 0.000 0.905 142 E CB 0.812 30.587 29.700 0.124 0.000 0.984 142 E HN 0.348 nan 8.360 nan 0.000 0.427 143 Y N 4.372 124.739 120.300 0.111 0.000 2.667 143 Y HA 0.096 4.647 4.550 0.001 0.000 0.340 143 Y C -0.769 175.218 175.900 0.146 0.000 1.303 143 Y CA -0.261 57.920 58.100 0.135 0.000 1.769 143 Y CB -0.827 37.693 38.460 0.099 0.000 1.804 143 Y HN 0.478 nan 8.280 nan 0.000 0.451 144 N N 0.807 119.529 118.700 0.037 0.000 3.308 144 N HA 0.387 5.126 4.740 -0.002 0.000 0.276 144 N C -2.346 173.271 175.510 0.179 0.000 1.533 144 N CA -1.034 52.052 53.050 0.059 0.000 0.878 144 N CB 1.315 39.854 38.487 0.087 0.000 1.566 144 N HN 0.115 nan 8.380 nan 0.000 0.546 145 Y N -0.769 119.558 120.300 0.044 0.000 2.424 145 Y HA 0.415 4.962 4.550 -0.004 0.000 0.323 145 Y C -1.464 174.477 175.900 0.068 0.000 1.174 145 Y CA -0.746 57.412 58.100 0.097 0.000 1.060 145 Y CB 1.629 40.145 38.460 0.093 0.000 1.314 145 Y HN 0.581 nan 8.280 nan 0.000 0.439 146 N N 2.018 120.682 118.700 -0.060 0.000 2.495 146 N HA 0.308 5.047 4.740 -0.002 0.000 0.280 146 N C -0.723 174.707 175.510 -0.134 0.000 1.168 146 N CA -0.404 52.564 53.050 -0.136 0.000 0.978 146 N CB 1.710 40.004 38.487 -0.322 0.000 1.191 146 N HN 0.465 nan 8.380 nan 0.000 0.497 147 S N 0.060 115.652 115.700 -0.181 0.000 2.580 147 S HA 0.218 4.687 4.470 -0.002 0.000 0.274 147 S C -0.690 173.714 174.600 -0.327 0.000 1.329 147 S CA -0.087 58.059 58.200 -0.090 0.000 1.036 147 S CB 0.052 63.238 63.200 -0.023 0.000 0.919 147 S HN 0.451 nan 8.310 nan 0.000 0.515 148 H N 0.713 119.846 119.070 0.105 0.000 2.974 148 H HA 0.325 4.886 4.556 0.007 0.000 0.366 148 H C -0.839 174.501 175.328 0.019 0.000 1.155 148 H CA -0.711 55.362 56.048 0.042 0.000 1.186 148 H CB 1.097 30.867 29.762 0.013 0.000 1.799 148 H HN 0.569 nan 8.280 nan 0.000 0.541 149 N N 0.942 119.675 118.700 0.055 0.000 2.498 149 N HA 0.458 5.197 4.740 -0.002 0.000 0.287 149 N C -1.149 174.164 175.510 -0.329 0.000 1.097 149 N CA -0.613 52.340 53.050 -0.163 0.000 0.973 149 N CB 1.845 40.028 38.487 -0.507 0.000 1.153 149 N HN 0.066 nan 8.380 nan 0.000 0.472 150 V N 2.836 122.479 119.914 -0.453 0.000 2.409 150 V HA 0.262 4.381 4.120 -0.002 0.000 0.291 150 V C -1.114 174.721 176.094 -0.431 0.000 1.020 150 V CA -0.685 61.343 62.300 -0.453 0.000 0.848 150 V CB 0.329 31.854 31.823 -0.497 0.000 0.990 150 V HN 0.582 nan 8.190 nan 0.000 0.430 151 Y N 4.961 125.271 120.300 0.016 0.000 2.341 151 Y HA 0.582 5.127 4.550 -0.008 0.000 0.340 151 Y C 0.364 176.255 175.900 -0.014 0.000 0.997 151 Y CA -0.550 57.564 58.100 0.023 0.000 1.149 151 Y CB 1.044 39.519 38.460 0.024 0.000 1.171 151 Y HN 0.438 nan 8.280 nan 0.000 0.494 152 I N 5.934 126.477 120.570 -0.044 0.000 2.353 152 I HA 0.428 4.597 4.170 -0.002 0.000 0.293 152 I C -0.124 175.967 176.117 -0.043 0.000 0.992 152 I CA -0.654 60.594 61.300 -0.088 0.000 1.268 152 I CB 1.034 38.859 38.000 -0.291 0.000 1.387 152 I HN 0.608 nan 8.210 nan 0.000 0.478 153 M N 4.496 124.094 119.600 -0.003 0.000 2.572 153 M HA 0.786 5.265 4.480 -0.002 0.000 0.299 153 M C -0.687 175.593 176.300 -0.034 0.000 1.205 153 M CA -0.839 54.466 55.300 0.008 0.000 0.876 153 M CB 2.029 34.648 32.600 0.030 0.000 1.728 153 M HN 0.480 nan 8.290 nan 0.000 0.458 154 A N 0.987 123.794 122.820 -0.022 0.000 2.483 154 A HA 0.234 4.553 4.320 -0.002 0.000 0.238 154 A C -0.485 177.066 177.584 -0.055 0.000 1.070 154 A CA 0.198 52.200 52.037 -0.059 0.000 0.770 154 A CB -0.073 18.915 19.000 -0.019 0.000 1.008 154 A HN 0.828 nan 8.150 nan 0.000 0.497 155 D N 1.180 121.528 120.400 -0.086 0.000 2.456 155 D HA 0.263 4.902 4.640 -0.002 0.000 0.287 155 D C 0.884 177.158 176.300 -0.043 0.000 1.186 155 D CA -0.217 53.749 54.000 -0.056 0.000 0.916 155 D CB 0.371 41.130 40.800 -0.069 0.000 1.029 155 D HN 0.557 nan 8.370 nan 0.000 0.498 156 K N 0.615 121.003 120.400 -0.020 0.000 2.057 156 K HA -0.149 4.170 4.320 -0.002 0.000 0.206 156 K C 1.477 178.078 176.600 0.002 0.000 1.050 156 K CA 1.133 57.416 56.287 -0.007 0.000 0.935 156 K CB 0.285 32.788 32.500 0.004 0.000 0.715 156 K HN 0.312 nan 8.250 nan 0.000 0.439 157 Q N 0.687 120.489 119.800 0.003 0.000 2.437 157 Q HA -0.072 4.267 4.340 -0.002 0.000 0.210 157 Q C 0.881 176.888 176.000 0.011 0.000 0.972 157 Q CA 1.058 56.866 55.803 0.008 0.000 0.903 157 Q CB 0.141 28.884 28.738 0.008 0.000 0.967 157 Q HN 0.174 nan 8.270 nan 0.000 0.486 158 K N -0.009 120.393 120.400 0.005 0.000 2.373 158 K HA 0.118 4.437 4.320 -0.002 0.000 0.202 158 K C -0.074 176.537 176.600 0.019 0.000 1.025 158 K CA -0.090 56.204 56.287 0.012 0.000 1.115 158 K CB 0.455 32.959 32.500 0.006 0.000 0.858 158 K HN 0.038 nan 8.250 nan 0.000 0.525 159 N N 0.788 119.497 118.700 0.016 0.000 2.735 159 N HA -0.170 4.569 4.740 -0.002 0.000 0.248 159 N C -0.525 175.012 175.510 0.045 0.000 1.083 159 N CA 1.101 54.176 53.050 0.042 0.000 0.703 159 N CB -0.947 37.581 38.487 0.067 0.000 1.005 159 N HN 0.491 nan 8.380 nan 0.000 0.550 160 G N -1.139 107.609 108.800 -0.086 0.000 2.846 160 G HA2 0.711 4.670 3.960 -0.002 0.000 0.299 160 G HA3 0.711 4.670 3.960 -0.002 0.000 0.299 160 G C -0.672 173.928 174.900 -0.500 0.000 1.242 160 G CA -0.311 44.588 45.100 -0.336 0.000 0.800 160 G HN 0.631 nan 8.290 nan 0.000 0.538 161 I N -2.746 117.447 120.570 -0.630 0.000 3.042 161 I HA 0.854 5.023 4.170 -0.002 0.000 0.310 161 I C -1.154 174.841 176.117 -0.202 0.000 1.117 161 I CA -1.228 59.809 61.300 -0.438 0.000 1.003 161 I CB 2.607 40.242 38.000 -0.607 0.000 1.228 161 I HN 0.325 nan 8.210 nan 0.000 0.443 162 K N 2.667 123.012 120.400 -0.092 0.000 2.375 162 K HA 0.846 5.165 4.320 -0.002 0.000 0.249 162 K C -1.602 175.030 176.600 0.053 0.000 0.942 162 K CA -0.917 55.376 56.287 0.010 0.000 0.806 162 K CB 3.029 35.552 32.500 0.038 0.000 1.227 162 K HN 0.479 nan 8.250 nan 0.000 0.430 163 V N 1.438 121.423 119.914 0.118 0.000 2.932 163 V HA 0.436 4.555 4.120 -0.002 0.000 0.307 163 V C -1.149 175.067 176.094 0.203 0.000 1.147 163 V CA -0.986 61.425 62.300 0.184 0.000 0.951 163 V CB 2.087 34.057 31.823 0.245 0.000 1.031 163 V HN 0.877 nan 8.190 nan 0.000 0.426 164 N N 3.396 122.230 118.700 0.223 0.000 2.287 164 N HA 0.750 5.489 4.740 -0.002 0.000 0.289 164 N C -1.559 174.080 175.510 0.214 0.000 1.066 164 N CA -0.212 52.840 53.050 0.004 0.000 0.841 164 N CB 2.992 41.447 38.487 -0.053 0.000 1.599 164 N HN 0.686 nan 8.380 nan 0.000 0.476 165 F N -0.512 119.330 119.950 -0.181 0.000 2.829 165 F HA 0.493 5.019 4.527 -0.002 0.000 0.319 165 F C -1.790 173.899 175.800 -0.184 0.000 1.153 165 F CA -1.023 56.898 58.000 -0.131 0.000 0.912 165 F CB 0.768 39.700 39.000 -0.113 0.000 1.292 165 F HN 0.176 nan 8.300 nan 0.000 0.447 166 K N 2.663 123.054 120.400 -0.015 0.000 2.244 166 K HA 0.676 4.995 4.320 -0.002 0.000 0.260 166 K C -1.316 175.165 176.600 -0.200 0.000 0.951 166 K CA -0.876 55.331 56.287 -0.132 0.000 0.826 166 K CB 2.242 34.700 32.500 -0.069 0.000 1.108 166 K HN 0.457 nan 8.250 nan 0.000 0.433 167 I N 2.976 123.337 120.570 -0.348 0.000 2.412 167 I HA 0.331 4.500 4.170 -0.002 0.000 0.296 167 I C -0.018 175.871 176.117 -0.380 0.000 0.987 167 I CA -0.753 60.173 61.300 -0.622 0.000 1.180 167 I CB 1.548 39.169 38.000 -0.631 0.000 1.340 167 I HN 0.489 nan 8.210 nan 0.000 0.455 168 R N 5.168 125.550 120.500 -0.198 0.000 2.310 168 R HA 0.390 4.729 4.340 -0.002 0.000 0.324 168 R C -0.698 175.479 176.300 -0.205 0.000 0.955 168 R CA -0.714 55.307 56.100 -0.131 0.000 0.830 168 R CB 1.229 31.526 30.300 -0.004 0.000 1.154 168 R HN 0.476 nan 8.270 nan 0.000 0.458 169 H N 2.163 121.232 119.070 -0.002 0.000 2.562 169 H HA 0.152 4.709 4.556 0.000 0.000 0.314 169 H C -0.069 175.265 175.328 0.010 0.000 1.079 169 H CA -0.564 55.471 56.048 -0.021 0.000 1.349 169 H CB 0.922 30.718 29.762 0.056 0.000 1.432 169 H HN 0.350 nan 8.280 nan 0.000 0.479 170 N N 3.327 122.093 118.700 0.110 0.000 2.483 170 N HA 0.052 4.791 4.740 -0.002 0.000 0.264 170 N C 0.462 176.031 175.510 0.098 0.000 1.197 170 N CA 0.122 53.223 53.050 0.086 0.000 0.927 170 N CB 0.858 39.383 38.487 0.064 0.000 1.065 170 N HN 0.453 nan 8.380 nan 0.000 0.461 171 I N 1.200 121.818 120.570 0.080 0.000 2.612 171 I HA 0.029 4.198 4.170 -0.002 0.000 0.295 171 I C 1.844 177.996 176.117 0.058 0.000 1.011 171 I CA -0.538 60.803 61.300 0.067 0.000 1.326 171 I CB 0.997 39.032 38.000 0.057 0.000 1.427 171 I HN 0.595 nan 8.210 nan 0.000 0.537 172 E N 2.380 122.613 120.200 0.054 0.000 2.204 172 E HA -0.249 4.100 4.350 -0.002 0.000 0.195 172 E C 0.737 177.361 176.600 0.040 0.000 0.990 172 E CA 1.299 57.729 56.400 0.050 0.000 0.821 172 E CB -0.285 29.444 29.700 0.048 0.000 0.750 172 E HN 0.781 nan 8.360 nan 0.000 0.477 173 D N 0.101 120.523 120.400 0.036 0.000 2.363 173 D HA 0.031 4.670 4.640 -0.002 0.000 0.226 173 D C 1.376 177.693 176.300 0.029 0.000 1.020 173 D CA 0.761 54.779 54.000 0.029 0.000 0.892 173 D CB 0.346 41.161 40.800 0.026 0.000 0.900 173 D HN 0.381 nan 8.370 nan 0.000 0.531 174 G N -0.897 107.923 108.800 0.033 0.000 2.213 174 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.236 174 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.236 174 G C 0.481 175.399 174.900 0.030 0.000 0.991 174 G CA 0.365 45.483 45.100 0.030 0.000 0.629 174 G HN 0.625 nan 8.290 nan 0.000 0.517 175 S N -0.913 114.806 115.700 0.032 0.000 2.598 175 S HA 0.778 5.247 4.470 -0.002 0.000 0.267 175 S C 0.527 175.152 174.600 0.042 0.000 1.189 175 S CA 0.454 58.674 58.200 0.032 0.000 1.010 175 S CB 1.104 64.322 63.200 0.031 0.000 1.084 175 S HN 1.616 nan 8.310 nan 0.000 0.541 176 V N 0.857 120.797 119.914 0.044 0.000 2.735 176 V HA 0.699 4.818 4.120 -0.002 0.000 0.310 176 V C -1.033 175.106 176.094 0.076 0.000 1.061 176 V CA -0.995 61.340 62.300 0.058 0.000 0.913 176 V CB 1.357 33.203 31.823 0.038 0.000 1.005 176 V HN 0.781 nan 8.190 nan 0.000 0.428 177 Q N 3.418 123.291 119.800 0.122 0.000 2.398 177 Q HA 0.571 4.910 4.340 -0.002 0.000 0.251 177 Q C -0.982 175.122 176.000 0.173 0.000 0.999 177 Q CA -0.310 55.595 55.803 0.171 0.000 0.874 177 Q CB 1.127 30.006 28.738 0.236 0.000 1.215 177 Q HN 0.856 nan 8.270 nan 0.000 0.470 178 L N 2.831 124.114 121.223 0.101 0.000 2.416 178 L HA 0.529 4.868 4.340 -0.002 0.000 0.272 178 L C -0.064 176.812 176.870 0.010 0.000 1.161 178 L CA -0.522 54.334 54.840 0.026 0.000 0.845 178 L CB 0.689 42.749 42.059 0.002 0.000 1.119 178 L HN 0.772 nan 8.230 nan 0.000 0.464 179 A N 3.313 126.065 122.820 -0.113 0.000 2.409 179 A HA 0.300 4.619 4.320 -0.002 0.000 0.300 179 A C -0.639 176.823 177.584 -0.204 0.000 1.273 179 A CA -0.658 51.176 52.037 -0.338 0.000 0.774 179 A CB 0.375 19.134 19.000 -0.401 0.000 1.144 179 A HN 0.684 nan 8.150 nan 0.000 0.472 180 D N 1.918 122.205 120.400 -0.188 0.000 2.325 180 D HA 0.234 4.873 4.640 -0.002 0.000 0.251 180 D C -0.717 175.496 176.300 -0.145 0.000 1.196 180 D CA 0.477 54.410 54.000 -0.112 0.000 0.866 180 D CB 0.584 41.408 40.800 0.041 0.000 1.101 180 D HN 0.571 nan 8.370 nan 0.000 0.476 181 H N 2.033 120.741 119.070 -0.604 0.000 2.488 181 H HA 0.269 4.826 4.556 0.001 0.000 0.322 181 H C -0.746 174.187 175.328 -0.659 0.000 1.078 181 H CA -0.146 55.488 56.048 -0.690 0.000 1.260 181 H CB 0.512 29.405 29.762 -1.447 0.000 1.425 181 H HN 0.309 nan 8.280 nan 0.000 0.471 182 Y N 1.459 121.721 120.300 -0.064 0.000 2.364 182 Y HA 0.356 4.906 4.550 0.001 0.000 0.340 182 Y C 0.088 176.011 175.900 0.038 0.000 0.975 182 Y CA -0.612 57.504 58.100 0.026 0.000 1.089 182 Y CB 1.754 40.278 38.460 0.107 0.000 1.192 182 Y HN 0.544 nan 8.280 nan 0.000 0.454 183 Q N 2.768 122.690 119.800 0.203 0.000 2.345 183 Q HA 0.511 4.850 4.340 -0.002 0.000 0.275 183 Q C -1.872 174.221 176.000 0.156 0.000 1.063 183 Q CA -0.882 55.035 55.803 0.189 0.000 0.819 183 Q CB 2.431 31.319 28.738 0.249 0.000 1.356 183 Q HN 0.804 nan 8.270 nan 0.000 0.418 184 Q N 1.772 121.651 119.800 0.132 0.000 2.359 184 Q HA 0.523 4.862 4.340 -0.002 0.000 0.274 184 Q C -1.763 174.291 176.000 0.091 0.000 1.074 184 Q CA -0.658 55.193 55.803 0.081 0.000 0.810 184 Q CB 2.034 30.816 28.738 0.073 0.000 1.342 184 Q HN 0.614 nan 8.270 nan 0.000 0.427 185 N N 0.484 119.190 118.700 0.010 0.000 2.249 185 N HA 0.607 5.346 4.740 -0.002 0.000 0.296 185 N C -1.729 173.787 175.510 0.010 0.000 1.051 185 N CA -0.529 52.554 53.050 0.055 0.000 0.815 185 N CB 2.279 40.759 38.487 -0.013 0.000 1.487 185 N HN 0.548 nan 8.380 nan 0.000 0.475 186 T N -1.907 112.776 114.554 0.214 0.000 2.912 186 T HA 0.634 4.983 4.350 -0.002 0.000 0.299 186 T C -3.105 171.828 174.700 0.389 0.000 1.052 186 T CA -2.062 60.188 62.100 0.250 0.000 0.996 186 T CB 2.263 71.216 68.868 0.143 0.000 1.070 186 T HN 0.125 nan 8.240 nan 0.000 0.465 187 P HA 0.357 nan 4.420 nan 0.000 0.271 187 P C 0.504 177.914 177.300 0.184 0.000 1.218 187 P CA -0.527 62.732 63.100 0.265 0.000 0.780 187 P CB 1.018 32.816 31.700 0.164 0.000 0.901 188 I N 0.565 121.225 120.570 0.151 0.000 2.480 188 I HA 0.024 4.193 4.170 -0.002 0.000 0.251 188 I C 1.677 177.841 176.117 0.077 0.000 1.124 188 I CA 0.726 62.090 61.300 0.106 0.000 1.444 188 I CB -0.587 37.464 38.000 0.085 0.000 1.098 188 I HN 0.435 nan 8.210 nan 0.000 0.428 189 G N -0.099 108.742 108.800 0.068 0.000 2.667 189 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.250 189 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.250 189 G C 0.006 174.935 174.900 0.048 0.000 1.212 189 G CA 0.001 45.130 45.100 0.049 0.000 0.874 189 G HN 0.146 nan 8.290 nan 0.000 0.561 190 D N -1.008 119.413 120.400 0.036 0.000 2.360 190 D HA 0.166 4.805 4.640 -0.002 0.000 0.210 190 D C 1.570 177.886 176.300 0.027 0.000 1.047 190 D CA 0.459 54.479 54.000 0.033 0.000 0.854 190 D CB -0.077 40.739 40.800 0.027 0.000 0.936 190 D HN 0.470 nan 8.370 nan 0.000 0.514 191 G N 0.659 109.472 108.800 0.021 0.000 2.599 191 G HA2 0.393 4.352 3.960 -0.002 0.000 0.264 191 G HA3 0.393 4.352 3.960 -0.002 0.000 0.264 191 G C -2.059 172.848 174.900 0.012 0.000 1.200 191 G CA -0.882 44.225 45.100 0.012 0.000 0.896 191 G HN 0.056 nan 8.290 nan 0.000 0.536 192 P HA 0.284 nan 4.420 nan 0.000 0.269 192 P C -0.250 177.043 177.300 -0.012 0.000 1.215 192 P CA -0.084 63.018 63.100 0.004 0.000 0.780 192 P CB 1.205 32.903 31.700 -0.003 0.000 0.898 193 V N -0.740 119.174 119.914 0.000 0.000 3.040 193 V HA 0.481 4.600 4.120 -0.002 0.000 0.312 193 V C -0.258 175.839 176.094 0.004 0.000 1.115 193 V CA -1.322 60.963 62.300 -0.026 0.000 0.998 193 V CB 1.690 33.515 31.823 0.004 0.000 1.042 193 V HN 0.282 nan 8.190 nan 0.000 0.433 194 L N 3.429 124.630 121.223 -0.036 0.000 2.369 194 L HA 0.406 4.745 4.340 -0.002 0.000 0.279 194 L C -0.345 176.579 176.870 0.090 0.000 1.108 194 L CA -0.030 54.799 54.840 -0.019 0.000 0.852 194 L CB 0.444 42.440 42.059 -0.106 0.000 1.169 194 L HN 0.492 nan 8.230 nan 0.000 0.452 195 L N 6.483 127.753 121.223 0.078 0.000 2.264 195 L HA 0.458 4.797 4.340 -0.002 0.000 0.289 195 L C -1.879 175.053 176.870 0.103 0.000 1.044 195 L CA -1.835 53.053 54.840 0.080 0.000 0.807 195 L CB 1.198 43.286 42.059 0.048 0.000 1.192 195 L HN 0.409 nan 8.230 nan 0.000 0.425 196 P HA 0.203 nan 4.420 nan 0.000 0.281 196 P C -1.034 176.378 177.300 0.187 0.000 1.249 196 P CA -0.645 62.606 63.100 0.252 0.000 0.810 196 P CB 1.043 32.930 31.700 0.312 0.000 1.008 197 D N 0.985 121.446 120.400 0.102 0.000 2.400 197 D HA 0.043 4.682 4.640 -0.002 0.000 0.238 197 D C 0.297 176.653 176.300 0.093 0.000 1.157 197 D CA 0.377 54.353 54.000 -0.040 0.000 0.889 197 D CB -0.077 40.552 40.800 -0.284 0.000 1.199 197 D HN 0.234 nan 8.370 nan 0.000 0.436 198 N N 2.365 121.119 118.700 0.090 0.000 2.294 198 N HA -0.024 4.715 4.740 -0.002 0.000 0.263 198 N C 0.165 175.798 175.510 0.204 0.000 1.281 198 N CA 0.705 53.833 53.050 0.129 0.000 0.846 198 N CB 0.053 38.598 38.487 0.097 0.000 1.061 198 N HN 0.468 nan 8.380 nan 0.000 0.478 199 H N -0.439 118.683 119.070 0.087 0.000 2.950 199 H HA 0.448 5.002 4.556 -0.003 0.000 0.272 199 H C -1.156 174.260 175.328 0.147 0.000 1.495 199 H CA -0.875 55.213 56.048 0.067 0.000 1.183 199 H CB 0.713 30.438 29.762 -0.061 0.000 1.867 199 H HN 0.494 nan 8.280 nan 0.000 0.597 200 Y N -0.535 119.702 120.300 -0.106 0.000 2.609 200 Y HA 0.706 5.254 4.550 -0.003 0.000 0.342 200 Y C -1.557 174.200 175.900 -0.238 0.000 1.058 200 Y CA -1.450 56.436 58.100 -0.356 0.000 1.055 200 Y CB 1.586 39.634 38.460 -0.686 0.000 1.292 200 Y HN 0.479 nan 8.280 nan 0.000 0.476 201 L N 2.326 123.468 121.223 -0.136 0.000 2.317 201 L HA 0.569 4.908 4.340 -0.002 0.000 0.281 201 L C -0.542 176.331 176.870 0.004 0.000 1.024 201 L CA -0.935 53.810 54.840 -0.159 0.000 0.810 201 L CB 2.037 44.037 42.059 -0.099 0.000 1.240 201 L HN 0.723 nan 8.230 nan 0.000 0.427 202 S N 1.748 117.418 115.700 -0.050 0.000 2.429 202 S HA 0.530 4.999 4.470 -0.002 0.000 0.302 202 S C -0.957 173.619 174.600 -0.040 0.000 1.115 202 S CA -0.415 57.826 58.200 0.068 0.000 1.095 202 S CB 0.497 63.757 63.200 0.100 0.000 0.987 202 S HN 0.226 nan 8.310 nan 0.000 0.474 203 Y N 1.924 122.235 120.300 0.017 0.000 2.360 203 Y HA 0.455 5.002 4.550 -0.005 0.000 0.337 203 Y C 0.330 176.285 175.900 0.091 0.000 1.039 203 Y CA -0.681 57.445 58.100 0.043 0.000 1.109 203 Y CB 1.394 39.870 38.460 0.026 0.000 1.201 203 Y HN 0.522 nan 8.280 nan 0.000 0.458 204 Q N 1.512 121.456 119.800 0.239 0.000 2.340 204 Q HA 0.682 5.021 4.340 -0.002 0.000 0.268 204 Q C -1.270 174.877 176.000 0.244 0.000 1.031 204 Q CA -0.758 55.186 55.803 0.236 0.000 0.804 204 Q CB 2.208 31.073 28.738 0.213 0.000 1.286 204 Q HN 0.534 nan 8.270 nan 0.000 0.448 205 S N 0.959 116.786 115.700 0.211 0.000 2.557 205 S HA 0.859 5.328 4.470 -0.002 0.000 0.291 205 S C -1.305 173.359 174.600 0.107 0.000 1.116 205 S CA -0.855 57.405 58.200 0.099 0.000 0.992 205 S CB 1.706 64.840 63.200 -0.110 0.000 1.028 205 S HN 0.641 nan 8.310 nan 0.000 0.484 206 A N 3.439 126.298 122.820 0.065 0.000 2.343 206 A HA 0.799 5.118 4.320 -0.002 0.000 0.316 206 A C -0.896 176.689 177.584 0.000 0.000 1.104 206 A CA -0.679 51.394 52.037 0.060 0.000 0.768 206 A CB 0.641 19.693 19.000 0.086 0.000 1.213 206 A HN 0.796 nan 8.150 nan 0.000 0.456 207 L N 2.495 123.688 121.223 -0.051 0.000 2.317 207 L HA 0.732 5.071 4.340 -0.002 0.000 0.281 207 L C 0.464 177.318 176.870 -0.027 0.000 1.024 207 L CA -0.378 54.361 54.840 -0.169 0.000 0.810 207 L CB 1.746 43.453 42.059 -0.588 0.000 1.240 207 L HN 0.947 nan 8.230 nan 0.000 0.427 208 S N 1.910 117.673 115.700 0.106 0.000 2.776 208 S HA 0.693 5.162 4.470 -0.002 0.000 0.292 208 S C -1.270 173.441 174.600 0.185 0.000 1.187 208 S CA -1.094 57.231 58.200 0.209 0.000 0.834 208 S CB 2.662 65.924 63.200 0.104 0.000 1.199 208 S HN 0.384 nan 8.310 nan 0.000 0.514 209 K N 0.925 121.389 120.400 0.107 0.000 2.375 209 K HA 0.486 4.805 4.320 -0.002 0.000 0.249 209 K C -1.813 174.907 176.600 0.199 0.000 0.942 209 K CA -0.468 55.859 56.287 0.066 0.000 0.806 209 K CB 1.916 34.377 32.500 -0.064 0.000 1.227 209 K HN 0.805 nan 8.250 nan 0.000 0.430 210 D N 3.048 123.707 120.400 0.431 0.000 2.313 210 D HA 0.195 4.834 4.640 -0.002 0.000 0.239 210 D C -1.654 174.670 176.300 0.040 0.000 1.142 210 D CA -2.121 51.938 54.000 0.098 0.000 0.847 210 D CB 1.345 42.086 40.800 -0.099 0.000 1.082 210 D HN 0.040 nan 8.370 nan 0.000 0.480 211 P HA -0.055 nan 4.420 nan 0.000 0.222 211 P C 0.307 177.598 177.300 -0.015 0.000 1.147 211 P CA 0.711 63.818 63.100 0.012 0.000 0.790 211 P CB 0.315 32.019 31.700 0.006 0.000 0.780 212 N N -0.596 118.076 118.700 -0.046 0.000 2.230 212 N HA 0.023 4.762 4.740 -0.002 0.000 0.202 212 N C 0.170 175.620 175.510 -0.099 0.000 1.119 212 N CA 0.215 53.229 53.050 -0.060 0.000 0.851 212 N CB 0.236 38.688 38.487 -0.059 0.000 0.990 212 N HN 0.191 nan 8.380 nan 0.000 0.497 213 E N 1.133 121.239 120.200 -0.157 0.000 2.109 213 E HA 0.210 4.559 4.350 -0.002 0.000 0.278 213 E C 0.429 176.950 176.600 -0.131 0.000 0.954 213 E CA -0.202 56.042 56.400 -0.261 0.000 0.779 213 E CB 0.883 30.154 29.700 -0.715 0.000 1.093 213 E HN -0.078 nan 8.360 nan 0.000 0.401 214 K N 3.167 123.523 120.400 -0.073 0.000 2.361 214 K HA 0.164 4.483 4.320 -0.002 0.000 0.196 214 K C 0.367 176.987 176.600 0.033 0.000 1.039 214 K CA 0.179 56.462 56.287 -0.007 0.000 1.001 214 K CB 0.354 32.849 32.500 -0.009 0.000 0.795 214 K HN 0.332 nan 8.250 nan 0.000 0.495 215 R N 1.401 121.915 120.500 0.024 0.000 2.649 215 R HA 0.059 4.398 4.340 -0.002 0.000 0.270 215 R C -0.137 176.295 176.300 0.220 0.000 1.105 215 R CA -0.556 55.600 56.100 0.093 0.000 1.193 215 R CB 0.323 30.666 30.300 0.072 0.000 1.120 215 R HN -0.074 nan 8.270 nan 0.000 0.561 216 D N 1.559 122.112 120.400 0.255 0.000 2.371 216 D HA 0.037 4.676 4.640 -0.002 0.000 0.256 216 D C -0.549 176.063 176.300 0.519 0.000 1.193 216 D CA 0.577 54.802 54.000 0.376 0.000 0.881 216 D CB 0.341 41.358 40.800 0.362 0.000 1.143 216 D HN 0.518 nan 8.370 nan 0.000 0.473 217 H N 1.499 120.609 119.070 0.067 0.000 2.948 217 H HA 0.510 5.065 4.556 -0.001 0.000 0.315 217 H C -1.678 172.982 175.328 -1.112 0.000 1.360 217 H CA -1.098 54.687 56.048 -0.439 0.000 1.125 217 H CB 0.933 30.572 29.762 -0.205 0.000 1.844 217 H HN 0.412 nan 8.280 nan 0.000 0.529 218 M N 2.137 121.091 119.600 -1.077 0.000 2.378 218 M HA 0.464 4.943 4.480 -0.002 0.000 0.289 218 M C -2.020 174.200 176.300 -0.133 0.000 1.136 218 M CA -0.809 54.090 55.300 -0.667 0.000 0.917 218 M CB 2.201 34.428 32.600 -0.623 0.000 1.669 218 M HN 0.382 nan 8.290 nan 0.000 0.461 219 V N 5.097 124.997 119.914 -0.023 0.000 2.427 219 V HA 0.572 4.691 4.120 -0.002 0.000 0.286 219 V C -0.970 175.141 176.094 0.027 0.000 1.034 219 V CA -0.697 61.607 62.300 0.006 0.000 0.893 219 V CB 1.545 33.383 31.823 0.025 0.000 0.982 219 V HN 0.747 nan 8.190 nan 0.000 0.452 220 L N 6.618 127.859 121.223 0.030 0.000 2.381 220 L HA 0.735 5.074 4.340 -0.002 0.000 0.274 220 L C -1.188 175.669 176.870 -0.021 0.000 0.988 220 L CA -0.429 54.446 54.840 0.057 0.000 0.824 220 L CB 1.644 43.859 42.059 0.260 0.000 1.263 220 L HN 0.601 nan 8.230 nan 0.000 0.410 221 L N 4.406 125.604 121.223 -0.042 0.000 2.349 221 L HA 0.648 4.987 4.340 -0.002 0.000 0.278 221 L C -0.889 175.901 176.870 -0.133 0.000 0.996 221 L CA 0.192 54.958 54.840 -0.123 0.000 0.825 221 L CB 1.564 43.580 42.059 -0.073 0.000 1.243 221 L HN 0.767 nan 8.230 nan 0.000 0.412 222 E N 3.749 123.790 120.200 -0.264 0.000 2.266 222 E HA 0.556 4.905 4.350 -0.002 0.000 0.268 222 E C -1.767 174.558 176.600 -0.459 0.000 0.879 222 E CA -0.585 55.714 56.400 -0.169 0.000 0.762 222 E CB 1.975 31.668 29.700 -0.012 0.000 1.199 222 E HN 0.475 nan 8.360 nan 0.000 0.422 223 F N 1.263 121.205 119.950 -0.012 0.000 2.540 223 F HA 0.519 5.047 4.527 0.002 0.000 0.317 223 F C -0.604 175.092 175.800 -0.174 0.000 1.104 223 F CA -0.799 57.169 58.000 -0.053 0.000 0.913 223 F CB 1.831 40.818 39.000 -0.022 0.000 1.170 223 F HN 0.087 nan 8.300 nan 0.000 0.450 224 V N 1.832 121.695 119.914 -0.085 0.000 2.668 224 V HA 0.635 4.754 4.120 -0.002 0.000 0.304 224 V C -0.847 175.103 176.094 -0.239 0.000 1.071 224 V CA -0.644 61.423 62.300 -0.390 0.000 0.894 224 V CB 2.227 33.653 31.823 -0.663 0.000 1.008 224 V HN 0.805 nan 8.190 nan 0.000 0.425 225 T N 3.450 117.841 114.554 -0.271 0.000 2.928 225 T HA 0.702 5.051 4.350 -0.002 0.000 0.296 225 T C 0.002 174.480 174.700 -0.369 0.000 1.000 225 T CA -0.267 61.688 62.100 -0.242 0.000 0.989 225 T CB 1.775 70.559 68.868 -0.141 0.000 1.005 225 T HN 0.994 nan 8.240 nan 0.000 0.442 226 A N 2.429 124.928 122.820 -0.534 0.000 2.351 226 A HA 0.913 5.232 4.320 -0.002 0.000 0.257 226 A C 0.373 177.636 177.584 -0.535 0.000 1.087 226 A CA -0.128 51.502 52.037 -0.680 0.000 0.798 226 A CB 0.159 18.352 19.000 -1.346 0.000 1.033 226 A HN 1.305 nan 8.150 nan 0.000 0.488 227 A N -0.607 121.821 122.820 -0.653 0.000 2.493 227 A HA 0.772 5.091 4.320 -0.002 0.000 0.300 227 A C 0.559 177.784 177.584 -0.599 0.000 1.152 227 A CA 0.017 51.699 52.037 -0.592 0.000 0.643 227 A CB -0.039 18.585 19.000 -0.627 0.000 1.316 227 A HN 2.650 nan 8.150 nan 0.000 0.469 228 G N -1.384 107.279 108.800 -0.227 0.000 2.159 228 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.227 228 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.227 228 G C -0.144 174.817 174.900 0.100 0.000 0.986 228 G CA 0.256 45.412 45.100 0.092 0.000 0.651 228 G HN 1.172 nan 8.290 nan 0.000 0.523 229 I N 2.786 123.394 120.570 0.063 0.000 2.502 229 I HA 0.306 4.475 4.170 -0.002 0.000 0.276 229 I C 1.114 177.357 176.117 0.210 0.000 1.057 229 I CA -0.177 61.179 61.300 0.094 0.000 1.163 229 I CB 1.144 39.146 38.000 0.002 0.000 1.288 229 I HN 0.278 nan 8.210 nan 0.000 0.479 230 T N 0.000 114.627 114.554 0.122 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 230 T CA 0.000 62.123 62.100 0.039 0.000 1.349 230 T CB 0.000 68.877 68.868 0.015 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658