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 1vyh_1_I DATA FIRST_RESID 6 DATA SEQUENCE SNPAAIPHAA EDIQGDDRWM SQHNRFVLDC KDKEPDVLFV GDSMVQLMQQ DATA SEQUENCE YEIWRELFSP LHALNFGIGG DTTRHVLWRL KNGELENIKP KVIVVWVGTN DATA SEQUENCE NHENTAEEVA GGIEAIVQLI NTRQPQAKII VLGLLPRGEK PNPLRQKNAK DATA SEQUENCE VNQLLKVSLP KLANVQLLDT DGGFVHSDGA ISCHDMFDFL HLTGGGYAKI DATA SEQUENCE CKPLHELIMQ LLEETPEE 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.598 174.600 -0.004 0.000 1.055 6 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 6 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 7 N N 6.423 125.123 118.700 0.000 0.000 2.420 7 N HA 0.219 4.959 4.740 0.000 0.000 0.262 7 N C -1.082 174.424 175.510 -0.006 0.000 1.144 7 N CA -1.679 51.370 53.050 -0.001 0.000 0.952 7 N CB 1.065 39.556 38.487 0.007 0.000 1.081 7 N HN 0.393 nan 8.380 nan 0.000 0.480 8 P HA -0.199 nan 4.420 nan 0.000 0.216 8 P C 1.018 178.302 177.300 -0.028 0.000 1.150 8 P CA 1.211 64.291 63.100 -0.034 0.000 0.843 8 P CB 0.039 31.715 31.700 -0.040 0.000 0.787 9 A N 0.181 122.995 122.820 -0.009 0.000 2.076 9 A HA 0.029 4.349 4.320 0.000 0.000 0.220 9 A C 2.151 179.747 177.584 0.019 0.000 1.160 9 A CA 1.783 53.823 52.037 0.005 0.000 0.653 9 A CB -1.070 17.940 19.000 0.016 0.000 0.801 9 A HN 0.299 nan 8.150 nan 0.000 0.455 10 A N -1.163 121.668 122.820 0.018 0.000 2.503 10 A HA 0.550 4.870 4.320 0.000 0.000 0.263 10 A C 0.254 177.858 177.584 0.034 0.000 1.258 10 A CA -0.337 51.720 52.037 0.033 0.000 0.936 10 A CB -0.067 18.952 19.000 0.031 0.000 1.070 10 A HN 0.312 nan 8.150 nan 0.000 0.522 11 I N 2.924 123.507 120.570 0.021 0.000 2.297 11 I HA 0.243 4.413 4.170 0.000 0.000 0.291 11 I C -2.120 174.040 176.117 0.072 0.000 1.033 11 I CA -2.292 59.026 61.300 0.029 0.000 1.253 11 I CB 1.520 39.515 38.000 -0.008 0.000 1.396 11 I HN 0.101 nan 8.210 nan 0.000 0.476 12 P HA -0.054 nan 4.420 nan 0.000 0.267 12 P C -0.709 176.807 177.300 0.361 0.000 1.200 12 P CA 0.393 63.631 63.100 0.230 0.000 0.772 12 P CB 0.563 32.374 31.700 0.186 0.000 0.855 13 H N 0.215 119.443 119.070 0.263 0.000 3.174 13 H HA 0.378 4.934 4.556 0.000 0.000 0.307 13 H C -1.477 173.565 175.328 -0.477 0.000 1.116 13 H CA -0.611 55.420 56.048 -0.028 0.000 1.489 13 H CB 1.056 30.712 29.762 -0.177 0.000 2.104 13 H HN 0.513 nan 8.280 nan 0.000 0.414 14 A N 3.408 125.471 122.820 -1.262 0.000 2.401 14 A HA 0.616 4.936 4.320 0.000 0.000 0.259 14 A C 0.344 177.063 177.584 -1.442 0.000 1.103 14 A CA 0.113 51.089 52.037 -1.767 0.000 0.789 14 A CB 0.296 18.045 19.000 -2.084 0.000 1.035 14 A HN 0.728 nan 8.150 nan 0.000 0.491 15 A N 3.089 124.923 122.820 -1.643 0.000 2.438 15 A HA 0.398 4.718 4.320 0.000 0.000 0.280 15 A C 0.283 177.334 177.584 -0.888 0.000 1.160 15 A CA -0.173 51.170 52.037 -1.156 0.000 0.821 15 A CB -0.371 17.780 19.000 -1.414 0.000 1.101 15 A HN 0.850 nan 8.150 nan 0.000 0.515 16 E N 1.648 121.521 120.200 -0.545 0.000 2.360 16 E HA 0.141 4.491 4.350 0.000 0.000 0.269 16 E C -0.344 176.113 176.600 -0.237 0.000 1.022 16 E CA -0.092 56.110 56.400 -0.330 0.000 0.887 16 E CB 0.684 30.255 29.700 -0.215 0.000 0.990 16 E HN 0.739 nan 8.360 nan 0.000 0.426 17 D N 3.516 123.823 120.400 -0.156 0.000 2.339 17 D HA 0.009 4.649 4.640 0.000 0.000 0.256 17 D C 0.387 176.644 176.300 -0.071 0.000 1.214 17 D CA -0.039 53.907 54.000 -0.089 0.000 0.877 17 D CB 0.476 41.254 40.800 -0.036 0.000 1.111 17 D HN 0.445 nan 8.370 nan 0.000 0.478 18 I N 0.211 120.743 120.570 -0.064 0.000 4.018 18 I HA 0.145 4.315 4.170 0.000 0.000 0.337 18 I C 1.646 177.744 176.117 -0.032 0.000 1.327 18 I CA -0.354 60.918 61.300 -0.047 0.000 1.100 18 I CB -0.082 37.890 38.000 -0.046 0.000 1.025 18 I HN 0.312 nan 8.210 nan 0.000 0.396 19 Q N 1.644 121.427 119.800 -0.029 0.000 2.324 19 Q HA 0.264 4.605 4.340 0.000 0.000 0.207 19 Q C 1.772 177.763 176.000 -0.015 0.000 0.928 19 Q CA 1.134 56.925 55.803 -0.019 0.000 0.890 19 Q CB 0.579 29.307 28.738 -0.016 0.000 1.001 19 Q HN 0.689 nan 8.270 nan 0.000 0.517 20 G N 1.101 109.892 108.800 -0.015 0.000 2.545 20 G HA2 -0.201 3.759 3.960 0.000 0.000 0.195 20 G HA3 -0.201 3.759 3.960 0.000 0.000 0.195 20 G C 0.299 175.194 174.900 -0.008 0.000 1.009 20 G CA 0.277 45.370 45.100 -0.011 0.000 0.703 20 G HN 0.427 nan 8.290 nan 0.000 0.479 21 D N 1.171 121.566 120.400 -0.007 0.000 2.328 21 D HA 0.267 4.907 4.640 0.000 0.000 0.221 21 D C 0.738 177.037 176.300 -0.003 0.000 1.072 21 D CA 0.321 54.317 54.000 -0.006 0.000 0.850 21 D CB -0.121 40.673 40.800 -0.009 0.000 0.922 21 D HN 0.181 nan 8.370 nan 0.000 0.516 22 D N 0.746 121.149 120.400 0.004 0.000 2.740 22 D HA -0.238 4.402 4.640 0.000 0.000 0.231 22 D C 0.727 177.039 176.300 0.020 0.000 1.194 22 D CA 0.310 54.321 54.000 0.017 0.000 0.673 22 D CB -0.565 40.243 40.800 0.012 0.000 0.995 22 D HN 0.388 nan 8.370 nan 0.000 0.411 23 R N -0.890 119.628 120.500 0.029 0.000 2.140 23 R HA -0.032 4.308 4.340 0.000 0.000 0.213 23 R C 1.995 178.304 176.300 0.015 0.000 1.059 23 R CA 0.940 57.044 56.100 0.007 0.000 1.000 23 R CB -0.058 30.245 30.300 0.005 0.000 0.910 23 R HN 0.447 nan 8.270 nan 0.000 0.455 24 W N 1.019 122.250 121.300 -0.114 0.000 2.379 24 W HA -0.159 4.501 4.660 0.000 0.000 0.307 24 W C 1.874 178.314 176.519 -0.132 0.000 1.200 24 W CA 1.217 58.480 57.345 -0.137 0.000 1.297 24 W CB 0.033 29.395 29.460 -0.164 0.000 1.140 24 W HN -0.093 nan 8.180 nan 0.000 0.507 25 M N 0.237 119.902 119.600 0.108 0.000 2.229 25 M HA -0.162 4.318 4.480 0.000 0.000 0.264 25 M C 2.073 178.296 176.300 -0.129 0.000 1.063 25 M CA 1.601 56.898 55.300 -0.005 0.000 1.114 25 M CB -1.548 31.117 32.600 0.110 0.000 1.387 25 M HN -0.057 nan 8.290 nan 0.000 0.420 26 S N 0.439 116.067 115.700 -0.121 0.000 2.359 26 S HA -0.212 4.258 4.470 0.000 0.000 0.224 26 S C 1.874 176.303 174.600 -0.286 0.000 1.035 26 S CA 1.337 59.446 58.200 -0.153 0.000 1.018 26 S CB -0.272 62.862 63.200 -0.109 0.000 0.876 26 S HN 0.538 nan 8.310 nan 0.000 0.448 27 Q N -0.386 119.169 119.800 -0.407 0.000 2.079 27 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 27 Q C 2.149 177.480 176.000 -1.115 0.000 0.974 27 Q CA 1.623 57.004 55.803 -0.703 0.000 0.840 27 Q CB -0.236 28.094 28.738 -0.680 0.000 0.898 27 Q HN 0.690 nan 8.270 nan 0.000 0.430 28 H N 0.943 119.432 119.070 -0.970 0.000 2.353 28 H HA -0.097 4.459 4.556 0.000 0.000 0.300 28 H C 1.694 176.723 175.328 -0.498 0.000 1.090 28 H CA 1.869 57.426 56.048 -0.818 0.000 1.327 28 H CB 0.015 29.379 29.762 -0.663 0.000 1.383 28 H HN 0.175 nan 8.280 nan 0.000 0.508 29 N N 0.597 119.022 118.700 -0.457 0.000 2.069 29 N HA -0.172 4.568 4.740 0.000 0.000 0.191 29 N C 2.094 177.415 175.510 -0.315 0.000 1.031 29 N CA 1.231 54.074 53.050 -0.345 0.000 0.852 29 N CB -0.447 37.941 38.487 -0.166 0.000 1.018 29 N HN 0.401 nan 8.380 nan 0.000 0.423 30 R N 0.150 120.459 120.500 -0.317 0.000 2.117 30 R HA -0.102 4.238 4.340 0.000 0.000 0.243 30 R C 2.204 178.504 176.300 -0.001 0.000 1.143 30 R CA 1.227 57.231 56.100 -0.159 0.000 0.968 30 R CB -0.278 29.926 30.300 -0.160 0.000 0.863 30 R HN 0.304 nan 8.270 nan 0.000 0.444 31 F N -0.406 119.361 119.950 -0.306 0.000 2.113 31 F HA -0.196 4.331 4.527 0.000 0.000 0.297 31 F C 2.409 177.944 175.800 -0.442 0.000 1.103 31 F CA 0.453 58.167 58.000 -0.478 0.000 1.248 31 F CB -0.213 38.213 39.000 -0.957 0.000 0.999 31 F HN -0.123 nan 8.300 nan 0.000 0.475 32 V N 0.603 120.342 119.914 -0.292 0.000 2.287 32 V HA -0.321 3.799 4.120 0.000 0.000 0.248 32 V C 2.230 178.270 176.094 -0.090 0.000 1.053 32 V CA 1.642 63.801 62.300 -0.235 0.000 1.027 32 V CB -0.848 30.798 31.823 -0.294 0.000 0.646 32 V HN 0.301 nan 8.190 nan 0.000 0.447 33 L N 0.155 121.333 121.223 -0.075 0.000 2.042 33 L HA -0.219 4.121 4.340 0.000 0.000 0.210 33 L C 2.253 179.147 176.870 0.040 0.000 1.076 33 L CA 2.120 56.951 54.840 -0.015 0.000 0.749 33 L CB -0.619 41.428 42.059 -0.019 0.000 0.893 33 L HN 0.271 nan 8.230 nan 0.000 0.432 34 D N -1.060 119.394 120.400 0.091 0.000 2.182 34 D HA -0.209 4.431 4.640 0.000 0.000 0.201 34 D C 2.215 178.620 176.300 0.175 0.000 0.986 34 D CA 1.371 55.472 54.000 0.168 0.000 0.847 34 D CB -0.207 40.775 40.800 0.304 0.000 0.942 34 D HN 0.460 nan 8.370 nan 0.000 0.467 35 C N 0.274 119.668 119.300 0.157 0.000 2.448 35 C HA -0.012 4.448 4.460 0.000 0.000 0.280 35 C C 2.419 177.457 174.990 0.081 0.000 1.398 35 C CA 0.230 59.337 59.018 0.148 0.000 1.774 35 C CB -0.585 27.221 27.740 0.110 0.000 1.888 35 C HN 0.336 nan 8.230 nan 0.000 0.519 36 K N 0.943 121.375 120.400 0.053 0.000 2.116 36 K HA -0.108 4.212 4.320 0.000 0.000 0.203 36 K C 0.918 177.540 176.600 0.037 0.000 1.052 36 K CA 2.093 58.400 56.287 0.034 0.000 0.952 36 K CB 0.047 32.558 32.500 0.019 0.000 0.729 36 K HN 0.598 nan 8.250 nan 0.000 0.446 37 D N -1.253 119.175 120.400 0.046 0.000 2.490 37 D HA 0.079 4.719 4.640 0.000 0.000 0.246 37 D C 0.005 176.333 176.300 0.046 0.000 1.196 37 D CA -0.298 53.726 54.000 0.039 0.000 0.812 37 D CB 0.173 40.992 40.800 0.032 0.000 1.191 37 D HN -0.088 nan 8.370 nan 0.000 0.531 38 K N 0.920 121.358 120.400 0.063 0.000 2.179 38 K HA 0.414 4.734 4.320 0.000 0.000 0.238 38 K C 0.239 176.868 176.600 0.048 0.000 1.033 38 K CA -0.269 56.056 56.287 0.063 0.000 0.926 38 K CB 0.923 33.475 32.500 0.086 0.000 1.151 38 K HN 0.283 nan 8.250 nan 0.000 0.492 39 E N 0.560 120.781 120.200 0.034 0.000 2.934 39 E HA 0.237 4.587 4.350 0.000 0.000 0.343 39 E C -2.639 173.959 176.600 -0.003 0.000 1.148 39 E CA -1.437 54.969 56.400 0.010 0.000 0.803 39 E CB 0.622 30.318 29.700 -0.007 0.000 1.541 39 E HN 0.241 nan 8.360 nan 0.000 0.380 40 P HA 0.313 nan 4.420 nan 0.000 0.278 40 P C -0.254 177.037 177.300 -0.015 0.000 1.266 40 P CA -0.317 62.790 63.100 0.011 0.000 0.807 40 P CB 1.367 33.056 31.700 -0.019 0.000 1.094 41 D N -1.033 119.370 120.400 0.006 0.000 2.324 41 D HA 0.081 4.721 4.640 0.000 0.000 0.212 41 D C 0.205 176.466 176.300 -0.065 0.000 0.984 41 D CA 0.931 54.917 54.000 -0.024 0.000 0.885 41 D CB 0.406 41.212 40.800 0.009 0.000 0.996 41 D HN 0.083 nan 8.370 nan 0.000 0.505 42 V N 1.434 121.300 119.914 -0.080 0.000 2.735 42 V HA 0.447 4.567 4.120 0.000 0.000 0.310 42 V C -0.512 175.455 176.094 -0.212 0.000 1.061 42 V CA -0.863 61.326 62.300 -0.185 0.000 0.913 42 V CB 3.193 34.870 31.823 -0.243 0.000 1.005 42 V HN -0.048 nan 8.190 nan 0.000 0.428 43 L N 4.107 125.143 121.223 -0.312 0.000 2.441 43 L HA 0.612 4.952 4.340 0.000 0.000 0.270 43 L C -1.797 174.881 176.870 -0.320 0.000 0.973 43 L CA -0.248 54.416 54.840 -0.293 0.000 0.842 43 L CB 1.742 43.653 42.059 -0.246 0.000 1.239 43 L HN 0.613 nan 8.230 nan 0.000 0.406 44 F N 4.702 124.564 119.950 -0.147 0.000 2.404 44 F HA 0.465 4.992 4.527 0.000 0.000 0.354 44 F C 0.499 176.292 175.800 -0.012 0.000 1.122 44 F CA -0.522 57.458 58.000 -0.033 0.000 1.080 44 F CB 1.802 40.837 39.000 0.059 0.000 1.131 44 F HN 0.240 nan 8.300 nan 0.000 0.471 45 V N 1.214 121.272 119.914 0.240 0.000 2.815 45 V HA 1.093 5.213 4.120 0.000 0.000 0.314 45 V C -0.139 176.129 176.094 0.291 0.000 1.064 45 V CA -0.118 62.339 62.300 0.262 0.000 0.952 45 V CB 1.173 33.144 31.823 0.246 0.000 1.020 45 V HN 1.067 nan 8.190 nan 0.000 0.439 46 G N 3.681 112.644 108.800 0.272 0.000 2.332 46 G HA2 0.277 4.237 3.960 0.000 0.000 0.265 46 G HA3 0.277 4.237 3.960 0.000 0.000 0.265 46 G C -1.101 173.916 174.900 0.195 0.000 1.329 46 G CA 0.136 45.385 45.100 0.247 0.000 0.949 46 G HN 1.350 nan 8.290 nan 0.000 0.476 47 D N -0.938 119.534 120.400 0.120 0.000 2.511 47 D HA 0.520 5.160 4.640 0.000 0.000 0.283 47 D C 2.064 178.393 176.300 0.048 0.000 1.198 47 D CA 0.913 54.956 54.000 0.071 0.000 1.097 47 D CB -0.099 40.702 40.800 0.002 0.000 1.160 47 D HN 0.654 nan 8.370 nan 0.000 0.589 48 S N -0.617 115.102 115.700 0.033 0.000 2.380 48 S HA -0.253 4.217 4.470 0.000 0.000 0.229 48 S C 1.994 176.630 174.600 0.059 0.000 1.043 48 S CA 1.412 59.643 58.200 0.052 0.000 1.038 48 S CB -0.672 62.603 63.200 0.125 0.000 0.872 48 S HN 0.440 nan 8.310 nan 0.000 0.456 49 M N 1.355 120.913 119.600 -0.071 0.000 2.149 49 M HA -0.040 4.440 4.480 0.000 0.000 0.261 49 M C 2.280 178.709 176.300 0.216 0.000 1.064 49 M CA 1.096 56.320 55.300 -0.126 0.000 1.102 49 M CB -1.595 30.303 32.600 -1.170 0.000 1.369 49 M HN 0.280 nan 8.290 nan 0.000 0.408 50 V N 0.374 120.397 119.914 0.182 0.000 2.346 50 V HA -0.245 3.875 4.120 0.000 0.000 0.244 50 V C 2.519 178.621 176.094 0.014 0.000 1.037 50 V CA 1.959 64.395 62.300 0.227 0.000 1.029 50 V CB -1.213 30.767 31.823 0.261 0.000 0.663 50 V HN 0.456 nan 8.190 nan 0.000 0.454 51 Q N 0.227 120.036 119.800 0.015 0.000 2.061 51 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 51 Q C 2.180 178.099 176.000 -0.134 0.000 0.984 51 Q CA 2.072 57.839 55.803 -0.060 0.000 0.846 51 Q CB -0.319 28.421 28.738 0.004 0.000 0.902 51 Q HN 0.570 nan 8.270 nan 0.000 0.421 52 L N 0.007 121.209 121.223 -0.036 0.000 2.217 52 L HA -0.085 4.255 4.340 0.000 0.000 0.211 52 L C 2.525 179.314 176.870 -0.134 0.000 1.107 52 L CA 0.940 55.767 54.840 -0.020 0.000 0.783 52 L CB -0.346 41.846 42.059 0.221 0.000 0.919 52 L HN 0.566 nan 8.230 nan 0.000 0.442 53 M N -0.650 118.777 119.600 -0.289 0.000 2.144 53 M HA -0.308 4.172 4.480 0.000 0.000 0.260 53 M C 2.138 178.256 176.300 -0.303 0.000 1.067 53 M CA 1.797 56.759 55.300 -0.564 0.000 1.095 53 M CB -0.163 32.207 32.600 -0.384 0.000 1.365 53 M HN 0.305 nan 8.290 nan 0.000 0.406 54 Q N -0.283 119.152 119.800 -0.609 0.000 2.226 54 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 54 Q C 1.728 177.470 176.000 -0.430 0.000 0.975 54 Q CA 1.152 56.395 55.803 -0.933 0.000 0.866 54 Q CB 0.020 28.098 28.738 -1.101 0.000 0.915 54 Q HN 0.600 nan 8.270 nan 0.000 0.440 55 Q N -1.000 118.589 119.800 -0.353 0.000 2.472 55 Q HA 0.004 4.344 4.340 0.000 0.000 0.208 55 Q C -0.268 175.521 176.000 -0.352 0.000 0.958 55 Q CA 0.575 56.164 55.803 -0.358 0.000 0.932 55 Q CB 0.151 28.624 28.738 -0.442 0.000 1.007 55 Q HN 0.379 nan 8.270 nan 0.000 0.508 56 Y N 0.218 120.485 120.300 -0.055 0.000 2.387 56 Y HA 0.098 4.648 4.550 0.000 0.000 0.330 56 Y C 1.620 177.545 175.900 0.043 0.000 1.133 56 Y CA -0.733 57.371 58.100 0.007 0.000 1.152 56 Y CB 1.104 39.586 38.460 0.037 0.000 1.215 56 Y HN -0.102 nan 8.280 nan 0.000 0.466 57 E N 1.696 122.028 120.200 0.220 0.000 2.187 57 E HA -0.254 4.096 4.350 0.000 0.000 0.199 57 E C 1.900 178.553 176.600 0.088 0.000 1.004 57 E CA 1.473 57.945 56.400 0.120 0.000 0.813 57 E CB -0.106 29.647 29.700 0.088 0.000 0.736 57 E HN 0.816 nan 8.360 nan 0.000 0.468 58 I N -0.483 120.145 120.570 0.096 0.000 2.830 58 I HA -0.155 4.015 4.170 0.000 0.000 0.263 58 I C 2.170 178.243 176.117 -0.072 0.000 1.230 58 I CA 0.750 62.039 61.300 -0.017 0.000 1.480 58 I CB -0.128 37.864 38.000 -0.013 0.000 1.095 58 I HN 0.157 nan 8.210 nan 0.000 0.455 59 W N 3.108 124.349 121.300 -0.098 0.000 2.379 59 W HA -0.224 4.436 4.660 0.000 0.000 0.307 59 W C 2.317 178.793 176.519 -0.072 0.000 1.200 59 W CA 1.825 59.128 57.345 -0.070 0.000 1.297 59 W CB -0.241 29.216 29.460 -0.005 0.000 1.140 59 W HN 0.262 nan 8.180 nan 0.000 0.507 60 R N 0.872 121.461 120.500 0.148 0.000 2.307 60 R HA -0.073 4.267 4.340 0.000 0.000 0.199 60 R C 1.739 177.985 176.300 -0.091 0.000 1.000 60 R CA 1.837 57.965 56.100 0.048 0.000 1.023 60 R CB -0.958 29.409 30.300 0.111 0.000 0.908 60 R HN 0.289 nan 8.270 nan 0.000 0.473 61 E N -0.553 119.553 120.200 -0.156 0.000 2.276 61 E HA -0.004 4.346 4.350 0.000 0.000 0.193 61 E C 0.859 177.259 176.600 -0.334 0.000 0.983 61 E CA 0.335 56.613 56.400 -0.202 0.000 0.861 61 E CB 0.267 29.860 29.700 -0.177 0.000 0.817 61 E HN 0.345 nan 8.360 nan 0.000 0.485 62 L N -0.966 119.944 121.223 -0.521 0.000 2.586 62 L HA 0.202 4.542 4.340 0.000 0.000 0.204 62 L C 1.267 177.846 176.870 -0.486 0.000 1.053 62 L CA 0.881 55.256 54.840 -0.774 0.000 0.856 62 L CB -0.141 41.126 42.059 -1.320 0.000 1.192 62 L HN 0.129 nan 8.230 nan 0.000 0.484 63 F N -1.437 118.251 119.950 -0.436 0.000 2.622 63 F HA 0.226 4.753 4.527 0.000 0.000 0.288 63 F C 2.451 177.912 175.800 -0.565 0.000 1.120 63 F CA 0.208 57.873 58.000 -0.558 0.000 1.423 63 F CB -1.126 37.185 39.000 -1.149 0.000 1.127 63 F HN -0.145 nan 8.300 nan 0.000 0.588 64 S N 1.182 116.630 115.700 -0.420 0.000 2.374 64 S HA -0.138 4.332 4.470 0.000 0.000 0.227 64 S C -0.556 173.927 174.600 -0.194 0.000 1.037 64 S CA 1.738 59.816 58.200 -0.202 0.000 1.024 64 S CB -1.307 61.844 63.200 -0.082 0.000 0.861 64 S HN 0.233 nan 8.310 nan 0.000 0.456 65 P HA 0.123 nan 4.420 nan 0.000 0.241 65 P C 0.694 177.829 177.300 -0.275 0.000 1.191 65 P CA 0.381 63.337 63.100 -0.240 0.000 0.771 65 P CB 0.036 31.659 31.700 -0.129 0.000 0.929 66 L N -1.711 119.423 121.223 -0.149 0.000 2.558 66 L HA 0.121 4.461 4.340 0.000 0.000 0.225 66 L C -0.120 176.777 176.870 0.045 0.000 1.128 66 L CA 0.365 55.194 54.840 -0.019 0.000 0.868 66 L CB -2.027 40.064 42.059 0.054 0.000 1.006 66 L HN 0.157 nan 8.230 nan 0.000 0.454 67 H N -1.586 117.490 119.070 0.009 0.000 2.969 67 H HA -0.017 4.539 4.556 0.000 0.000 0.347 67 H C 0.192 175.527 175.328 0.011 0.000 1.235 67 H CA 0.424 56.482 56.048 0.016 0.000 1.179 67 H CB -1.435 28.329 29.762 0.004 0.000 1.578 67 H HN 0.350 nan 8.280 nan 0.000 0.431 68 A N 2.249 125.129 122.820 0.100 0.000 2.350 68 A HA 0.741 5.061 4.320 0.000 0.000 0.324 68 A C -0.424 177.288 177.584 0.213 0.000 1.118 68 A CA -0.736 51.372 52.037 0.119 0.000 0.783 68 A CB 1.402 20.457 19.000 0.092 0.000 1.236 68 A HN 0.270 nan 8.150 nan 0.000 0.457 69 L N 2.146 123.421 121.223 0.088 0.000 2.334 69 L HA 0.466 4.806 4.340 0.000 0.000 0.273 69 L C -0.352 176.471 176.870 -0.079 0.000 1.013 69 L CA -0.473 54.325 54.840 -0.070 0.000 0.816 69 L CB 1.873 43.683 42.059 -0.415 0.000 1.278 69 L HN 0.867 nan 8.230 nan 0.000 0.431 70 N N 2.938 121.542 118.700 -0.160 0.000 2.518 70 N HA 0.273 5.013 4.740 0.000 0.000 0.254 70 N C -0.829 174.511 175.510 -0.283 0.000 0.979 70 N CA -0.292 52.652 53.050 -0.175 0.000 0.930 70 N CB 0.849 39.114 38.487 -0.370 0.000 1.152 70 N HN 0.484 nan 8.380 nan 0.000 0.505 71 F N 1.410 121.120 119.950 -0.399 0.000 2.925 71 F HA 0.284 4.811 4.527 0.000 0.000 0.302 71 F C 1.550 177.216 175.800 -0.223 0.000 1.189 71 F CA -0.906 56.568 58.000 -0.875 0.000 1.346 71 F CB 0.882 39.557 39.000 -0.541 0.000 0.954 71 F HN 0.401 nan 8.300 nan 0.000 0.506 72 G N 1.571 110.435 108.800 0.106 0.000 2.372 72 G HA2 0.590 4.550 3.960 0.000 0.000 0.283 72 G HA3 0.590 4.550 3.960 0.000 0.000 0.283 72 G C -0.687 174.370 174.900 0.261 0.000 1.177 72 G CA -0.253 44.961 45.100 0.191 0.000 0.842 72 G HN 0.241 nan 8.290 nan 0.000 0.503 73 I N 1.085 121.784 120.570 0.215 0.000 2.608 73 I HA 0.401 4.571 4.170 0.000 0.000 0.295 73 I C 0.848 177.029 176.117 0.106 0.000 1.049 73 I CA -1.116 60.268 61.300 0.140 0.000 1.063 73 I CB 2.283 40.335 38.000 0.086 0.000 1.248 73 I HN 0.578 nan 8.210 nan 0.000 0.424 74 G N 2.359 111.200 108.800 0.069 0.000 2.398 74 G HA2 0.399 4.359 3.960 0.000 0.000 0.246 74 G HA3 0.399 4.359 3.960 0.000 0.000 0.246 74 G C 0.960 175.890 174.900 0.050 0.000 1.289 74 G CA 0.482 45.614 45.100 0.052 0.000 0.869 74 G HN 1.213 nan 8.290 nan 0.000 0.543 75 G N 1.915 110.740 108.800 0.041 0.000 2.189 75 G HA2 -0.279 3.681 3.960 0.000 0.000 0.267 75 G HA3 -0.279 3.681 3.960 0.000 0.000 0.267 75 G C 0.347 175.210 174.900 -0.063 0.000 0.975 75 G CA 0.510 45.612 45.100 0.003 0.000 0.644 75 G HN 0.856 nan 8.290 nan 0.000 0.537 76 D N 1.018 121.403 120.400 -0.024 0.000 2.423 76 D HA 0.500 5.140 4.640 0.000 0.000 0.238 76 D C 1.299 177.655 176.300 0.093 0.000 1.142 76 D CA 1.296 55.280 54.000 -0.027 0.000 0.884 76 D CB 0.862 41.764 40.800 0.170 0.000 1.199 76 D HN 0.520 nan 8.370 nan 0.000 0.438 77 T N -2.390 112.374 114.554 0.350 0.000 2.841 77 T HA 0.390 4.740 4.350 0.000 0.000 0.276 77 T C 1.556 176.415 174.700 0.265 0.000 1.003 77 T CA 0.018 62.288 62.100 0.283 0.000 0.995 77 T CB 0.931 69.957 68.868 0.264 0.000 1.260 77 T HN 0.373 nan 8.240 nan 0.000 0.581 78 T N 0.149 114.796 114.554 0.156 0.000 2.635 78 T HA -0.207 4.143 4.350 0.000 0.000 0.267 78 T C 1.931 176.717 174.700 0.143 0.000 1.040 78 T CA 1.160 63.343 62.100 0.138 0.000 1.156 78 T CB -0.667 68.256 68.868 0.091 0.000 0.863 78 T HN 0.653 nan 8.240 nan 0.000 0.430 79 R N 0.911 121.457 120.500 0.076 0.000 2.117 79 R HA -0.133 4.207 4.340 0.000 0.000 0.243 79 R C 2.372 178.705 176.300 0.056 0.000 1.143 79 R CA 1.983 58.098 56.100 0.025 0.000 0.968 79 R CB -0.775 29.482 30.300 -0.071 0.000 0.863 79 R HN 0.653 nan 8.270 nan 0.000 0.444 80 H N 0.084 119.253 119.070 0.165 0.000 2.299 80 H HA -0.039 4.517 4.556 0.000 0.000 0.302 80 H C 2.285 177.833 175.328 0.368 0.000 1.078 80 H CA 1.352 57.532 56.048 0.221 0.000 1.323 80 H CB -0.305 29.574 29.762 0.195 0.000 1.381 80 H HN -0.121 nan 8.280 nan 0.000 0.498 81 V N 0.939 121.110 119.914 0.428 0.000 2.324 81 V HA -0.273 3.847 4.120 0.000 0.000 0.250 81 V C 2.429 178.706 176.094 0.305 0.000 1.060 81 V CA 1.647 64.156 62.300 0.348 0.000 1.042 81 V CB -0.647 31.341 31.823 0.275 0.000 0.650 81 V HN 0.334 nan 8.190 nan 0.000 0.450 82 L N -1.710 119.671 121.223 0.262 0.000 1.944 82 L HA -0.294 4.046 4.340 0.000 0.000 0.218 82 L C 2.297 179.319 176.870 0.253 0.000 1.075 82 L CA 2.755 57.723 54.840 0.213 0.000 0.767 82 L CB -0.621 41.544 42.059 0.176 0.000 0.890 82 L HN 0.530 nan 8.230 nan 0.000 0.434 83 W N 0.858 122.225 121.300 0.112 0.000 2.290 83 W HA -0.304 4.356 4.660 0.000 0.000 0.323 83 W C 2.882 179.448 176.519 0.078 0.000 1.260 83 W CA 1.953 59.355 57.345 0.095 0.000 1.266 83 W CB -0.132 29.391 29.460 0.105 0.000 1.149 83 W HN 0.014 nan 8.180 nan 0.000 0.482 84 R N -0.330 120.504 120.500 0.557 0.000 2.083 84 R HA -0.204 4.136 4.340 0.000 0.000 0.237 84 R C 2.209 178.643 176.300 0.223 0.000 1.137 84 R CA 1.965 58.269 56.100 0.340 0.000 0.951 84 R CB -1.168 29.334 30.300 0.337 0.000 0.851 84 R HN 0.355 nan 8.270 nan 0.000 0.434 85 L N 0.797 122.139 121.223 0.198 0.000 2.017 85 L HA -0.178 4.162 4.340 0.000 0.000 0.208 85 L C 2.627 179.530 176.870 0.055 0.000 1.073 85 L CA 1.378 56.302 54.840 0.141 0.000 0.745 85 L CB -0.453 41.691 42.059 0.141 0.000 0.894 85 L HN 0.153 nan 8.230 nan 0.000 0.432 86 K N 0.076 120.472 120.400 -0.006 0.000 2.103 86 K HA -0.130 4.190 4.320 0.000 0.000 0.207 86 K C 1.009 177.505 176.600 -0.172 0.000 1.048 86 K CA 1.052 57.279 56.287 -0.100 0.000 0.930 86 K CB -0.121 32.278 32.500 -0.169 0.000 0.716 86 K HN 0.336 nan 8.250 nan 0.000 0.444 87 N N -0.088 118.455 118.700 -0.261 0.000 2.455 87 N HA 0.038 4.778 4.740 0.000 0.000 0.258 87 N C 0.174 175.683 175.510 -0.002 0.000 1.158 87 N CA 0.541 53.418 53.050 -0.289 0.000 0.893 87 N CB 1.159 39.184 38.487 -0.770 0.000 1.173 87 N HN 0.379 nan 8.380 nan 0.000 0.503 88 G N 0.773 109.586 108.800 0.021 0.000 2.138 88 G HA2 -0.194 3.766 3.960 0.000 0.000 0.193 88 G HA3 -0.194 3.766 3.960 0.000 0.000 0.193 88 G C 0.409 175.328 174.900 0.033 0.000 0.998 88 G CA -0.431 44.686 45.100 0.028 0.000 0.668 88 G HN 0.397 nan 8.290 nan 0.000 0.516 89 E N -0.541 119.705 120.200 0.077 0.000 2.445 89 E HA 0.325 4.676 4.350 0.000 0.000 0.189 89 E C 1.401 178.094 176.600 0.155 0.000 1.069 89 E CA 0.033 56.453 56.400 0.032 0.000 0.871 89 E CB 0.183 29.892 29.700 0.015 0.000 0.991 89 E HN 0.545 nan 8.360 nan 0.000 0.481 90 L N 0.944 122.234 121.223 0.112 0.000 3.267 90 L HA 0.210 4.550 4.340 0.000 0.000 0.289 90 L C -0.056 176.858 176.870 0.073 0.000 1.260 90 L CA -0.004 54.901 54.840 0.110 0.000 1.034 90 L CB 0.634 42.746 42.059 0.089 0.000 1.413 90 L HN -0.055 nan 8.230 nan 0.000 0.594 91 E N 0.625 120.864 120.200 0.066 0.000 2.191 91 E HA 0.327 4.677 4.350 0.000 0.000 0.274 91 E C -0.057 176.572 176.600 0.047 0.000 0.948 91 E CA -0.404 56.021 56.400 0.043 0.000 0.802 91 E CB 1.466 31.181 29.700 0.026 0.000 1.137 91 E HN 0.150 nan 8.360 nan 0.000 0.397 92 N N -0.186 118.534 118.700 0.034 0.000 2.292 92 N HA -0.235 4.505 4.740 0.000 0.000 0.219 92 N C 0.886 176.415 175.510 0.033 0.000 1.011 92 N CA 1.895 54.963 53.050 0.030 0.000 2.776 92 N CB -1.694 36.812 38.487 0.030 0.000 0.819 92 N HN 0.674 nan 8.380 nan 0.000 0.457 93 I N -0.091 120.509 120.570 0.049 0.000 2.836 93 I HA 0.220 4.390 4.170 0.000 0.000 0.285 93 I C 0.338 176.469 176.117 0.023 0.000 1.174 93 I CA 0.356 61.680 61.300 0.041 0.000 1.405 93 I CB 0.534 38.572 38.000 0.064 0.000 1.385 93 I HN -0.052 nan 8.210 nan 0.000 0.594 94 K N 4.713 125.116 120.400 0.005 0.000 3.146 94 K HA 0.389 4.709 4.320 0.000 0.000 0.168 94 K C -2.586 174.002 176.600 -0.021 0.000 1.075 94 K CA -1.310 54.974 56.287 -0.006 0.000 0.843 94 K CB 0.843 33.339 32.500 -0.008 0.000 1.002 94 K HN 0.522 nan 8.250 nan 0.000 0.597 95 P HA 0.049 nan 4.420 nan 0.000 0.267 95 P C 0.366 177.632 177.300 -0.056 0.000 1.200 95 P CA 0.001 63.069 63.100 -0.053 0.000 0.772 95 P CB 1.234 32.889 31.700 -0.076 0.000 0.855 96 K N 0.531 120.892 120.400 -0.065 0.000 2.137 96 K HA 0.100 4.420 4.320 0.000 0.000 0.202 96 K C 0.375 176.926 176.600 -0.081 0.000 1.052 96 K CA 0.820 57.069 56.287 -0.063 0.000 0.961 96 K CB 0.231 32.696 32.500 -0.058 0.000 0.741 96 K HN 0.243 nan 8.250 nan 0.000 0.452 97 V N 1.906 121.751 119.914 -0.115 0.000 2.656 97 V HA 0.371 4.491 4.120 0.000 0.000 0.307 97 V C -0.750 175.226 176.094 -0.197 0.000 1.051 97 V CA -0.820 61.389 62.300 -0.151 0.000 0.893 97 V CB 2.074 33.783 31.823 -0.190 0.000 0.999 97 V HN 0.062 nan 8.190 nan 0.000 0.426 98 I N 4.211 124.674 120.570 -0.177 0.000 2.465 98 I HA 0.518 4.688 4.170 0.000 0.000 0.291 98 I C -0.796 175.194 176.117 -0.211 0.000 1.014 98 I CA -0.908 60.277 61.300 -0.191 0.000 1.093 98 I CB 2.153 40.099 38.000 -0.090 0.000 1.267 98 I HN 0.221 nan 8.210 nan 0.000 0.431 99 V N 6.828 126.562 119.914 -0.301 0.000 2.384 99 V HA 0.326 4.446 4.120 0.000 0.000 0.287 99 V C 0.014 176.116 176.094 0.013 0.000 1.020 99 V CA -0.581 61.588 62.300 -0.218 0.000 0.850 99 V CB 2.181 33.716 31.823 -0.479 0.000 0.987 99 V HN 0.418 nan 8.190 nan 0.000 0.436 100 V N 5.111 125.073 119.914 0.079 0.000 2.427 100 V HA 0.465 4.585 4.120 0.000 0.000 0.286 100 V C -0.871 175.413 176.094 0.315 0.000 1.034 100 V CA -0.474 61.937 62.300 0.185 0.000 0.893 100 V CB 1.743 33.650 31.823 0.139 0.000 0.982 100 V HN 0.893 nan 8.190 nan 0.000 0.452 101 W N 6.119 127.511 121.300 0.154 0.000 2.538 101 W HA 0.726 5.386 4.660 0.000 0.000 0.291 101 W C -1.397 175.210 176.519 0.147 0.000 1.020 101 W CA -0.895 56.544 57.345 0.157 0.000 1.375 101 W CB 1.419 30.999 29.460 0.200 0.000 1.247 101 W HN 0.363 nan 8.180 nan 0.000 0.377 102 V N 3.082 123.166 119.914 0.284 0.000 3.049 102 V HA 0.925 5.045 4.120 0.000 0.000 0.309 102 V C 0.317 176.470 176.094 0.100 0.000 1.148 102 V CA -0.306 62.072 62.300 0.131 0.000 0.990 102 V CB 1.407 33.324 31.823 0.157 0.000 1.039 102 V HN 0.602 nan 8.190 nan 0.000 0.430 103 G N 1.161 109.978 108.800 0.029 0.000 3.006 103 G HA2 -0.204 3.756 3.960 0.000 0.000 0.195 103 G HA3 -0.204 3.756 3.960 0.000 0.000 0.195 103 G C 0.991 175.859 174.900 -0.053 0.000 1.034 103 G CA 0.790 45.899 45.100 0.016 0.000 0.807 103 G HN 0.978 nan 8.290 nan 0.000 0.469 104 T N 0.807 115.311 114.554 -0.084 0.000 3.025 104 T HA -0.013 4.337 4.350 0.000 0.000 0.270 104 T C 1.672 176.235 174.700 -0.229 0.000 1.126 104 T CA 1.845 63.873 62.100 -0.120 0.000 1.105 104 T CB -0.377 68.415 68.868 -0.127 0.000 0.884 104 T HN 0.275 nan 8.240 nan 0.000 0.522 105 N N 1.493 120.049 118.700 -0.241 0.000 2.280 105 N HA 0.133 4.873 4.740 0.000 0.000 0.192 105 N C 0.468 175.671 175.510 -0.512 0.000 1.109 105 N CA 0.005 52.821 53.050 -0.389 0.000 0.855 105 N CB -0.086 38.313 38.487 -0.146 0.000 0.974 105 N HN 0.491 nan 8.380 nan 0.000 0.482 106 N N 1.311 119.804 118.700 -0.346 0.000 2.878 106 N HA -0.012 4.728 4.740 0.000 0.000 0.282 106 N C -0.529 174.866 175.510 -0.193 0.000 1.284 106 N CA -0.022 52.914 53.050 -0.191 0.000 1.053 106 N CB 0.005 38.449 38.487 -0.072 0.000 1.382 106 N HN 0.380 nan 8.380 nan 0.000 0.529 107 H N 0.260 119.340 119.070 0.017 0.000 2.913 107 H HA -0.011 4.545 4.556 0.000 0.000 0.365 107 H C 0.812 176.146 175.328 0.011 0.000 1.155 107 H CA 0.164 56.217 56.048 0.008 0.000 1.417 107 H CB 0.597 30.359 29.762 0.000 0.000 1.386 107 H HN 0.261 nan 8.280 nan 0.000 0.614 108 E N -1.183 119.090 120.200 0.123 0.000 4.202 108 E HA -0.213 4.137 4.350 0.000 0.000 0.388 108 E C -0.742 175.877 176.600 0.032 0.000 0.580 108 E CA 0.492 56.928 56.400 0.060 0.000 1.386 108 E CB -0.553 29.177 29.700 0.051 0.000 1.836 108 E HN 0.682 nan 8.360 nan 0.000 0.378 109 N N 0.817 119.536 118.700 0.031 0.000 2.269 109 N HA 0.202 4.942 4.740 0.000 0.000 0.304 109 N C -0.340 175.184 175.510 0.023 0.000 1.072 109 N CA 0.189 53.250 53.050 0.019 0.000 0.802 109 N CB 1.739 40.232 38.487 0.010 0.000 1.348 109 N HN 0.132 nan 8.380 nan 0.000 0.484 110 T N -1.705 112.861 114.554 0.019 0.000 2.903 110 T HA 0.231 4.581 4.350 0.000 0.000 0.314 110 T C 1.567 176.281 174.700 0.023 0.000 1.078 110 T CA -0.107 62.006 62.100 0.021 0.000 1.114 110 T CB 0.763 69.641 68.868 0.016 0.000 0.987 110 T HN 0.521 nan 8.240 nan 0.000 0.548 111 A N 2.049 124.884 122.820 0.026 0.000 1.896 111 A HA -0.218 4.102 4.320 0.000 0.000 0.220 111 A C 2.201 179.802 177.584 0.028 0.000 1.206 111 A CA 2.399 54.453 52.037 0.029 0.000 0.647 111 A CB -1.275 17.742 19.000 0.029 0.000 0.828 111 A HN 0.965 nan 8.150 nan 0.000 0.455 112 E N -0.128 120.086 120.200 0.024 0.000 2.033 112 E HA -0.192 4.158 4.350 0.000 0.000 0.199 112 E C 1.941 178.555 176.600 0.023 0.000 1.011 112 E CA 1.690 58.104 56.400 0.023 0.000 0.815 112 E CB -0.400 29.311 29.700 0.018 0.000 0.755 112 E HN 0.778 nan 8.360 nan 0.000 0.451 113 E N 0.045 120.257 120.200 0.020 0.000 2.065 113 E HA -0.223 4.127 4.350 0.000 0.000 0.201 113 E C 2.142 178.757 176.600 0.024 0.000 1.016 113 E CA 1.634 58.045 56.400 0.018 0.000 0.818 113 E CB -0.224 29.484 29.700 0.013 0.000 0.749 113 E HN 0.057 nan 8.360 nan 0.000 0.453 114 V N 1.357 121.287 119.914 0.027 0.000 2.282 114 V HA -0.338 3.782 4.120 0.000 0.000 0.249 114 V C 2.346 178.467 176.094 0.044 0.000 1.057 114 V CA 1.972 64.293 62.300 0.033 0.000 1.032 114 V CB -0.900 30.941 31.823 0.031 0.000 0.645 114 V HN 0.375 nan 8.190 nan 0.000 0.447 115 A N 0.539 123.385 122.820 0.042 0.000 1.883 115 A HA -0.134 4.186 4.320 0.000 0.000 0.217 115 A C 2.463 180.073 177.584 0.044 0.000 1.186 115 A CA 2.107 54.172 52.037 0.046 0.000 0.624 115 A CB -1.375 17.649 19.000 0.040 0.000 0.822 115 A HN 0.548 nan 8.150 nan 0.000 0.444 116 G N -0.570 108.252 108.800 0.036 0.000 2.476 116 G HA2 -0.058 3.902 3.960 0.000 0.000 0.218 116 G HA3 -0.058 3.902 3.960 0.000 0.000 0.218 116 G C 1.575 176.500 174.900 0.041 0.000 1.164 116 G CA 1.452 46.572 45.100 0.034 0.000 0.768 116 G HN 0.765 nan 8.290 nan 0.000 0.560 117 G N 1.260 110.086 108.800 0.044 0.000 2.545 117 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 117 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 117 G C 1.780 176.721 174.900 0.069 0.000 1.218 117 G CA 1.108 46.242 45.100 0.055 0.000 0.787 117 G HN 0.441 nan 8.290 nan 0.000 0.571 118 I N 0.827 121.442 120.570 0.074 0.000 2.113 118 I HA -0.252 3.918 4.170 0.000 0.000 0.242 118 I C 2.777 178.937 176.117 0.072 0.000 1.064 118 I CA 1.894 63.245 61.300 0.085 0.000 1.320 118 I CB -0.480 37.574 38.000 0.090 0.000 1.028 118 I HN 0.267 nan 8.210 nan 0.000 0.406 119 E N 0.788 121.022 120.200 0.058 0.000 2.086 119 E HA -0.318 4.032 4.350 0.000 0.000 0.200 119 E C 2.324 178.952 176.600 0.047 0.000 1.012 119 E CA 1.671 58.100 56.400 0.047 0.000 0.812 119 E CB -0.361 29.363 29.700 0.039 0.000 0.743 119 E HN 0.587 nan 8.360 nan 0.000 0.453 120 A N 0.986 123.835 122.820 0.048 0.000 1.883 120 A HA -0.228 4.092 4.320 0.000 0.000 0.217 120 A C 2.219 179.837 177.584 0.057 0.000 1.186 120 A CA 1.520 53.586 52.037 0.048 0.000 0.624 120 A CB -0.744 18.286 19.000 0.049 0.000 0.822 120 A HN 0.188 nan 8.150 nan 0.000 0.444 121 I N -0.500 120.113 120.570 0.072 0.000 2.127 121 I HA -0.259 3.911 4.170 0.000 0.000 0.241 121 I C 2.394 178.553 176.117 0.070 0.000 1.075 121 I CA 1.481 62.832 61.300 0.084 0.000 1.334 121 I CB -0.538 37.525 38.000 0.105 0.000 1.040 121 I HN 0.175 nan 8.210 nan 0.000 0.405 122 V N 0.284 120.235 119.914 0.062 0.000 2.255 122 V HA -0.362 3.758 4.120 0.000 0.000 0.247 122 V C 2.477 178.593 176.094 0.038 0.000 1.051 122 V CA 2.051 64.380 62.300 0.048 0.000 1.018 122 V CB -0.780 31.068 31.823 0.042 0.000 0.641 122 V HN 0.451 nan 8.190 nan 0.000 0.445 123 Q N -0.967 118.855 119.800 0.036 0.000 2.077 123 Q HA -0.268 4.072 4.340 0.000 0.000 0.206 123 Q C 2.224 178.241 176.000 0.029 0.000 0.989 123 Q CA 2.233 58.053 55.803 0.029 0.000 0.853 123 Q CB -0.402 28.353 28.738 0.027 0.000 0.907 123 Q HN 0.532 nan 8.270 nan 0.000 0.418 124 L N 0.426 121.671 121.223 0.036 0.000 1.990 124 L HA -0.215 4.125 4.340 0.000 0.000 0.213 124 L C 1.914 178.806 176.870 0.036 0.000 1.072 124 L CA 1.749 56.611 54.840 0.036 0.000 0.755 124 L CB -0.494 41.594 42.059 0.048 0.000 0.889 124 L HN 0.286 nan 8.230 nan 0.000 0.432 125 I N 0.353 120.949 120.570 0.043 0.000 2.127 125 I HA -0.357 3.813 4.170 0.000 0.000 0.241 125 I C 1.968 178.100 176.117 0.025 0.000 1.075 125 I CA 2.036 63.360 61.300 0.039 0.000 1.334 125 I CB -0.690 37.335 38.000 0.042 0.000 1.040 125 I HN 0.553 nan 8.210 nan 0.000 0.405 126 N N -0.471 118.241 118.700 0.019 0.000 2.515 126 N HA -0.069 4.671 4.740 0.000 0.000 0.191 126 N C 1.178 176.694 175.510 0.011 0.000 1.182 126 N CA 0.674 53.731 53.050 0.011 0.000 0.879 126 N CB -0.053 38.439 38.487 0.007 0.000 0.984 126 N HN 0.294 nan 8.380 nan 0.000 0.453 127 T N 0.899 115.462 114.554 0.015 0.000 2.837 127 T HA 0.042 4.392 4.350 0.000 0.000 0.248 127 T C 1.766 176.473 174.700 0.012 0.000 1.033 127 T CA 0.584 62.691 62.100 0.012 0.000 1.150 127 T CB -0.050 68.826 68.868 0.014 0.000 0.865 127 T HN 0.107 nan 8.240 nan 0.000 0.425 128 R N 1.042 121.552 120.500 0.016 0.000 2.189 128 R HA 0.147 4.487 4.340 0.000 0.000 0.218 128 R C 0.760 177.070 176.300 0.016 0.000 1.074 128 R CA 0.855 56.965 56.100 0.017 0.000 0.991 128 R CB 0.230 30.545 30.300 0.024 0.000 0.883 128 R HN 0.263 nan 8.270 nan 0.000 0.457 129 Q N -0.604 119.204 119.800 0.014 0.000 2.805 129 Q HA 0.188 4.528 4.340 0.000 0.000 0.360 129 Q C -2.153 173.848 176.000 0.001 0.000 0.832 129 Q CA -1.399 54.409 55.803 0.009 0.000 1.020 129 Q CB 1.617 30.362 28.738 0.012 0.000 1.444 129 Q HN 0.173 nan 8.270 nan 0.000 0.391 130 P HA -0.227 nan 4.420 nan 0.000 0.218 130 P C 1.236 178.531 177.300 -0.007 0.000 1.146 130 P CA 1.408 64.507 63.100 -0.002 0.000 0.813 130 P CB 0.347 32.046 31.700 -0.001 0.000 0.778 131 Q N 0.339 120.133 119.800 -0.010 0.000 2.389 131 Q HA 0.082 4.422 4.340 0.000 0.000 0.204 131 Q C 0.711 176.698 176.000 -0.022 0.000 0.944 131 Q CA 0.436 56.230 55.803 -0.015 0.000 0.908 131 Q CB -0.816 27.913 28.738 -0.016 0.000 1.002 131 Q HN 0.077 nan 8.270 nan 0.000 0.493 132 A N 1.864 124.670 122.820 -0.023 0.000 2.409 132 A HA 0.370 4.690 4.320 0.000 0.000 0.262 132 A C -0.471 177.092 177.584 -0.036 0.000 1.113 132 A CA -0.433 51.583 52.037 -0.034 0.000 0.790 132 A CB 0.286 19.266 19.000 -0.033 0.000 1.046 132 A HN 0.238 nan 8.150 nan 0.000 0.496 133 K N 2.179 122.550 120.400 -0.048 0.000 2.201 133 K HA 0.531 4.851 4.320 0.000 0.000 0.278 133 K C -1.034 175.529 176.600 -0.062 0.000 1.027 133 K CA 0.074 56.333 56.287 -0.048 0.000 0.909 133 K CB 1.335 33.804 32.500 -0.051 0.000 1.062 133 K HN 0.624 nan 8.250 nan 0.000 0.465 134 I N 3.983 124.524 120.570 -0.048 0.000 2.441 134 I HA 0.359 4.529 4.170 0.000 0.000 0.295 134 I C -0.236 175.849 176.117 -0.053 0.000 0.994 134 I CA -0.845 60.424 61.300 -0.052 0.000 1.144 134 I CB 1.366 39.352 38.000 -0.024 0.000 1.314 134 I HN 0.375 nan 8.210 nan 0.000 0.445 135 I N 6.099 126.624 120.570 -0.075 0.000 2.377 135 I HA 0.368 4.538 4.170 0.000 0.000 0.293 135 I C -0.573 175.521 176.117 -0.038 0.000 0.987 135 I CA -0.845 60.415 61.300 -0.066 0.000 1.185 135 I CB 1.911 39.852 38.000 -0.099 0.000 1.341 135 I HN 0.178 nan 8.210 nan 0.000 0.455 136 V N 7.284 127.191 119.914 -0.013 0.000 2.347 136 V HA 0.341 4.461 4.120 0.000 0.000 0.280 136 V C 0.183 176.267 176.094 -0.018 0.000 1.021 136 V CA -0.585 61.729 62.300 0.023 0.000 0.847 136 V CB 1.578 33.436 31.823 0.058 0.000 0.990 136 V HN 0.478 nan 8.190 nan 0.000 0.444 137 L N 4.699 125.867 121.223 -0.091 0.000 2.367 137 L HA 0.414 4.754 4.340 0.000 0.000 0.275 137 L C 1.280 178.126 176.870 -0.041 0.000 1.129 137 L CA 0.103 54.765 54.840 -0.298 0.000 0.839 137 L CB 0.575 41.989 42.059 -1.076 0.000 1.133 137 L HN 0.751 nan 8.230 nan 0.000 0.453 138 G N 3.637 112.452 108.800 0.024 0.000 2.594 138 G HA2 0.299 4.259 3.960 0.000 0.000 0.243 138 G HA3 0.299 4.259 3.960 0.000 0.000 0.243 138 G C -0.094 175.031 174.900 0.374 0.000 1.229 138 G CA -0.726 44.476 45.100 0.170 0.000 0.843 138 G HN 0.450 nan 8.290 nan 0.000 0.578 139 L N 0.537 121.950 121.223 0.317 0.000 2.416 139 L HA 0.221 4.561 4.340 0.000 0.000 0.272 139 L C 0.522 177.554 176.870 0.269 0.000 1.161 139 L CA -0.243 54.786 54.840 0.315 0.000 0.845 139 L CB 0.614 42.775 42.059 0.169 0.000 1.119 139 L HN 0.251 nan 8.230 nan 0.000 0.464 140 L N 4.043 125.428 121.223 0.271 0.000 2.399 140 L HA 0.420 4.760 4.340 0.000 0.000 0.265 140 L C -1.930 175.000 176.870 0.099 0.000 1.089 140 L CA -1.917 53.050 54.840 0.213 0.000 0.802 140 L CB 0.885 43.069 42.059 0.209 0.000 1.180 140 L HN 0.381 nan 8.230 nan 0.000 0.454 141 P HA 0.209 nan 4.420 nan 0.000 0.271 141 P C -1.346 175.949 177.300 -0.009 0.000 1.244 141 P CA -0.306 62.830 63.100 0.060 0.000 0.793 141 P CB 0.489 32.252 31.700 0.104 0.000 0.984 142 R N -1.195 119.299 120.500 -0.009 0.000 2.716 142 R HA 0.723 5.063 4.340 0.000 0.000 0.271 142 R C -0.821 175.464 176.300 -0.025 0.000 1.028 142 R CA -0.876 55.204 56.100 -0.034 0.000 0.883 142 R CB 0.704 30.970 30.300 -0.057 0.000 1.250 142 R HN 0.739 nan 8.270 nan 0.000 0.465 143 G N 0.689 109.477 108.800 -0.020 0.000 2.721 143 G HA2 -0.207 3.753 3.960 0.000 0.000 0.686 143 G HA3 -0.207 3.753 3.960 0.000 0.000 0.686 143 G C 0.140 174.893 174.900 -0.245 0.000 1.236 143 G CA 0.108 45.136 45.100 -0.121 0.000 0.786 143 G HN 0.861 nan 8.290 nan 0.000 0.616 144 E N 0.310 120.121 120.200 -0.649 0.000 2.031 144 E HA -0.076 4.274 4.350 0.000 0.000 0.193 144 E C 1.036 177.466 176.600 -0.283 0.000 0.994 144 E CA 1.357 57.313 56.400 -0.739 0.000 0.800 144 E CB -0.029 29.020 29.700 -1.085 0.000 0.752 144 E HN 0.579 nan 8.360 nan 0.000 0.447 145 K N 0.756 121.018 120.400 -0.230 0.000 2.281 145 K HA 0.392 4.712 4.320 0.000 0.000 0.242 145 K C -2.589 173.961 176.600 -0.083 0.000 0.971 145 K CA -2.236 53.980 56.287 -0.118 0.000 0.834 145 K CB 1.377 33.813 32.500 -0.107 0.000 1.181 145 K HN -0.109 nan 8.250 nan 0.000 0.435 146 P HA -0.113 nan 4.420 nan 0.000 0.266 146 P C -1.004 176.276 177.300 -0.034 0.000 1.180 146 P CA 0.413 63.497 63.100 -0.025 0.000 0.765 146 P CB 0.315 32.009 31.700 -0.011 0.000 0.806 147 N N 1.127 119.813 118.700 -0.023 0.000 3.127 147 N HA 0.161 4.901 4.740 0.000 0.000 0.239 147 N C -2.944 172.560 175.510 -0.011 0.000 1.407 147 N CA -1.749 51.286 53.050 -0.025 0.000 0.891 147 N CB 0.584 39.045 38.487 -0.042 0.000 1.447 147 N HN -0.050 nan 8.380 nan 0.000 0.507 148 P HA -0.029 nan 4.420 nan 0.000 0.220 148 P C 1.377 178.685 177.300 0.014 0.000 1.144 148 P CA 0.988 64.089 63.100 0.002 0.000 0.800 148 P CB 0.336 32.035 31.700 -0.002 0.000 0.772 149 L N -1.511 119.720 121.223 0.013 0.000 2.095 149 L HA -0.048 4.292 4.340 0.000 0.000 0.204 149 L C 2.617 179.505 176.870 0.029 0.000 1.080 149 L CA 1.005 55.864 54.840 0.031 0.000 0.759 149 L CB -0.538 41.542 42.059 0.036 0.000 0.914 149 L HN -0.110 nan 8.230 nan 0.000 0.439 150 R N 0.075 120.586 120.500 0.019 0.000 2.117 150 R HA -0.253 4.087 4.340 0.000 0.000 0.243 150 R C 2.239 178.560 176.300 0.034 0.000 1.143 150 R CA 1.735 57.851 56.100 0.027 0.000 0.968 150 R CB -0.272 30.041 30.300 0.021 0.000 0.863 150 R HN 0.403 nan 8.270 nan 0.000 0.444 151 Q N 0.441 120.257 119.800 0.027 0.000 2.046 151 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 151 Q C 2.052 178.072 176.000 0.033 0.000 0.975 151 Q CA 1.837 57.657 55.803 0.028 0.000 0.836 151 Q CB 0.031 28.782 28.738 0.020 0.000 0.896 151 Q HN 0.165 nan 8.270 nan 0.000 0.428 152 K N 0.011 120.432 120.400 0.034 0.000 1.991 152 K HA -0.198 4.122 4.320 0.000 0.000 0.212 152 K C 1.690 178.316 176.600 0.043 0.000 1.049 152 K CA 1.754 58.063 56.287 0.038 0.000 0.932 152 K CB -0.117 32.409 32.500 0.043 0.000 0.717 152 K HN 0.158 nan 8.250 nan 0.000 0.441 153 N N 0.920 119.648 118.700 0.048 0.000 2.061 153 N HA -0.223 4.517 4.740 0.000 0.000 0.193 153 N C 1.777 177.327 175.510 0.066 0.000 1.030 153 N CA 1.610 54.695 53.050 0.059 0.000 0.856 153 N CB -0.722 37.804 38.487 0.064 0.000 1.023 153 N HN 0.408 nan 8.380 nan 0.000 0.424 154 A N 1.311 124.167 122.820 0.059 0.000 1.873 154 A HA -0.249 4.071 4.320 0.000 0.000 0.218 154 A C 2.244 179.858 177.584 0.050 0.000 1.193 154 A CA 2.104 54.175 52.037 0.057 0.000 0.629 154 A CB -0.722 18.307 19.000 0.048 0.000 0.826 154 A HN 0.347 nan 8.150 nan 0.000 0.447 155 K N -0.657 119.768 120.400 0.043 0.000 2.032 155 K HA -0.127 4.193 4.320 0.000 0.000 0.209 155 K C 1.836 178.462 176.600 0.043 0.000 1.048 155 K CA 1.709 58.019 56.287 0.038 0.000 0.927 155 K CB -0.402 32.117 32.500 0.032 0.000 0.712 155 K HN 0.220 nan 8.250 nan 0.000 0.441 156 V N 2.216 122.159 119.914 0.049 0.000 2.282 156 V HA -0.352 3.768 4.120 0.000 0.000 0.249 156 V C 1.933 178.064 176.094 0.061 0.000 1.057 156 V CA 2.181 64.514 62.300 0.055 0.000 1.032 156 V CB -0.686 31.175 31.823 0.064 0.000 0.645 156 V HN 0.452 nan 8.190 nan 0.000 0.447 157 N N -0.236 118.505 118.700 0.068 0.000 2.104 157 N HA -0.224 4.516 4.740 0.000 0.000 0.190 157 N C 1.859 177.400 175.510 0.051 0.000 1.024 157 N CA 1.558 54.649 53.050 0.068 0.000 0.853 157 N CB -0.458 38.074 38.487 0.075 0.000 1.008 157 N HN 0.505 nan 8.380 nan 0.000 0.424 158 Q N 1.038 120.864 119.800 0.044 0.000 1.998 158 Q HA -0.053 4.287 4.340 0.000 0.000 0.209 158 Q C 2.209 178.228 176.000 0.032 0.000 1.002 158 Q CA 1.367 57.191 55.803 0.035 0.000 0.858 158 Q CB -0.507 28.250 28.738 0.031 0.000 0.932 158 Q HN 0.343 nan 8.270 nan 0.000 0.416 159 L N -0.291 120.952 121.223 0.034 0.000 2.079 159 L HA -0.227 4.113 4.340 0.000 0.000 0.210 159 L C 2.378 179.267 176.870 0.033 0.000 1.081 159 L CA 1.151 56.010 54.840 0.031 0.000 0.752 159 L CB -0.664 41.415 42.059 0.033 0.000 0.896 159 L HN 0.335 nan 8.230 nan 0.000 0.433 160 L N -0.252 120.994 121.223 0.039 0.000 2.072 160 L HA -0.200 4.140 4.340 0.000 0.000 0.205 160 L C 2.689 179.579 176.870 0.033 0.000 1.079 160 L CA 1.129 55.993 54.840 0.041 0.000 0.752 160 L CB -0.396 41.694 42.059 0.053 0.000 0.906 160 L HN 0.244 nan 8.230 nan 0.000 0.436 161 K N -0.296 120.122 120.400 0.031 0.000 2.152 161 K HA -0.177 4.143 4.320 0.000 0.000 0.206 161 K C 1.979 178.591 176.600 0.019 0.000 1.048 161 K CA 1.145 57.446 56.287 0.024 0.000 0.933 161 K CB 0.080 32.594 32.500 0.023 0.000 0.721 161 K HN 0.077 nan 8.250 nan 0.000 0.447 162 V N 0.200 120.126 119.914 0.021 0.000 2.302 162 V HA -0.173 3.947 4.120 0.000 0.000 0.243 162 V C 2.162 178.267 176.094 0.017 0.000 1.036 162 V CA 2.108 64.418 62.300 0.017 0.000 1.020 162 V CB 0.188 32.022 31.823 0.018 0.000 0.657 162 V HN 0.534 nan 8.190 nan 0.000 0.453 163 S N -1.448 114.264 115.700 0.020 0.000 2.501 163 S HA 0.109 4.579 4.470 0.000 0.000 0.220 163 S C 1.765 176.377 174.600 0.020 0.000 0.997 163 S CA 0.568 58.780 58.200 0.020 0.000 0.919 163 S CB -0.069 63.145 63.200 0.023 0.000 0.778 163 S HN 0.472 nan 8.310 nan 0.000 0.523 164 L N 1.257 122.492 121.223 0.020 0.000 2.298 164 L HA 0.194 4.534 4.340 0.000 0.000 0.209 164 L C -0.846 176.031 176.870 0.012 0.000 1.084 164 L CA 0.170 55.021 54.840 0.019 0.000 0.816 164 L CB -0.838 41.234 42.059 0.022 0.000 0.967 164 L HN 0.233 nan 8.230 nan 0.000 0.460 165 P HA -0.115 nan 4.420 nan 0.000 0.231 165 P C 0.378 177.681 177.300 0.006 0.000 1.158 165 P CA 1.100 64.204 63.100 0.007 0.000 0.763 165 P CB 0.071 31.774 31.700 0.006 0.000 0.805 166 K N -0.604 119.801 120.400 0.008 0.000 2.520 166 K HA 0.408 4.728 4.320 0.000 0.000 0.256 166 K C -0.272 176.333 176.600 0.008 0.000 1.033 166 K CA -0.870 55.422 56.287 0.008 0.000 1.007 166 K CB -0.005 32.500 32.500 0.008 0.000 1.330 166 K HN -0.306 nan 8.250 nan 0.000 0.507 167 L N -0.486 120.742 121.223 0.008 0.000 0.809 167 L HA -0.192 4.148 4.340 0.000 0.000 0.364 167 L C -0.640 176.234 176.870 0.006 0.000 1.004 167 L CA 0.625 55.471 54.840 0.009 0.000 1.222 167 L CB -1.465 40.602 42.059 0.013 0.000 0.271 167 L HN 0.788 nan 8.230 nan 0.000 0.176 168 A N 3.933 126.756 122.820 0.005 0.000 2.409 168 A HA 0.615 4.935 4.320 0.000 0.000 0.267 168 A C 0.829 178.412 177.584 -0.002 0.000 1.127 168 A CA 0.305 52.343 52.037 0.001 0.000 0.795 168 A CB -0.069 18.932 19.000 0.000 0.000 1.061 168 A HN 1.105 nan 8.150 nan 0.000 0.502 169 N N -0.383 118.313 118.700 -0.006 0.000 2.708 169 N HA -0.135 4.605 4.740 0.000 0.000 0.255 169 N C -0.669 174.834 175.510 -0.012 0.000 1.046 169 N CA 1.337 54.380 53.050 -0.011 0.000 0.715 169 N CB -1.873 36.605 38.487 -0.014 0.000 0.895 169 N HN 0.985 nan 8.380 nan 0.000 0.545 170 V N -1.512 118.397 119.914 -0.009 0.000 2.888 170 V HA 0.749 4.869 4.120 0.000 0.000 0.309 170 V C -0.033 176.057 176.094 -0.008 0.000 1.114 170 V CA -1.109 61.186 62.300 -0.007 0.000 0.940 170 V CB 2.591 34.416 31.823 0.004 0.000 1.021 170 V HN 0.344 nan 8.190 nan 0.000 0.426 171 Q N 2.847 122.640 119.800 -0.012 0.000 2.416 171 Q HA 0.793 5.133 4.340 0.000 0.000 0.281 171 Q C -1.626 174.370 176.000 -0.007 0.000 1.067 171 Q CA -0.945 54.852 55.803 -0.009 0.000 0.809 171 Q CB 3.058 31.787 28.738 -0.015 0.000 1.418 171 Q HN 0.807 nan 8.270 nan 0.000 0.411 172 L N 2.380 123.603 121.223 0.000 0.000 2.305 172 L HA 0.447 4.787 4.340 0.000 0.000 0.281 172 L C -1.342 175.523 176.870 -0.009 0.000 1.085 172 L CA -0.706 54.137 54.840 0.004 0.000 0.813 172 L CB 1.153 43.224 42.059 0.019 0.000 1.157 172 L HN 0.710 nan 8.230 nan 0.000 0.436 173 L N 5.309 126.517 121.223 -0.025 0.000 2.301 173 L HA 0.460 4.800 4.340 0.000 0.000 0.278 173 L C -0.946 175.905 176.870 -0.032 0.000 1.022 173 L CA -0.026 54.794 54.840 -0.034 0.000 0.854 173 L CB 0.796 42.821 42.059 -0.057 0.000 1.226 173 L HN 0.676 nan 8.230 nan 0.000 0.429 174 D N 3.577 123.976 120.400 -0.002 0.000 2.485 174 D HA 0.216 4.856 4.640 0.000 0.000 0.221 174 D C -0.601 175.712 176.300 0.021 0.000 1.112 174 D CA -0.086 53.927 54.000 0.023 0.000 0.911 174 D CB 0.637 41.462 40.800 0.041 0.000 1.019 174 D HN 0.592 nan 8.370 nan 0.000 0.516 175 T N 2.474 117.038 114.554 0.017 0.000 2.919 175 T HA 0.247 4.598 4.350 0.000 0.000 0.302 175 T C -0.131 174.595 174.700 0.044 0.000 1.031 175 T CA -0.360 61.752 62.100 0.019 0.000 1.127 175 T CB 0.997 69.875 68.868 0.016 0.000 0.952 175 T HN 0.245 nan 8.240 nan 0.000 0.540 176 D N 1.065 121.464 120.400 -0.000 0.000 2.421 176 D HA 0.460 5.100 4.640 0.000 0.000 0.254 176 D C 0.408 176.613 176.300 -0.158 0.000 1.238 176 D CA -0.187 53.794 54.000 -0.033 0.000 0.919 176 D CB 0.759 41.578 40.800 0.033 0.000 1.152 176 D HN 0.667 nan 8.370 nan 0.000 0.552 177 G N 0.917 109.495 108.800 -0.369 0.000 2.634 177 G HA2 0.397 4.357 3.960 0.000 0.000 0.255 177 G HA3 0.397 4.357 3.960 0.000 0.000 0.255 177 G C 0.918 175.464 174.900 -0.591 0.000 1.205 177 G CA -0.646 44.117 45.100 -0.562 0.000 0.884 177 G HN 0.446 nan 8.290 nan 0.000 0.549 178 G N -0.607 107.961 108.800 -0.386 0.000 3.353 178 G HA2 0.215 4.175 3.960 0.000 0.000 0.247 178 G HA3 0.215 4.175 3.960 0.000 0.000 0.247 178 G C 0.760 175.668 174.900 0.014 0.000 1.025 178 G CA -0.385 44.628 45.100 -0.144 0.000 1.863 178 G HN 0.507 nan 8.290 nan 0.000 0.635 179 F N -0.071 119.937 119.950 0.098 0.000 2.234 179 F HA -0.019 4.508 4.527 0.000 0.000 0.299 179 F C 1.115 176.992 175.800 0.127 0.000 1.087 179 F CA 0.223 58.288 58.000 0.107 0.000 1.340 179 F CB 0.341 39.391 39.000 0.083 0.000 1.031 179 F HN 0.007 nan 8.300 nan 0.000 0.500 180 V N -0.205 119.885 119.914 0.293 0.000 2.398 180 V HA 0.224 4.344 4.120 0.000 0.000 0.286 180 V C -0.320 175.890 176.094 0.194 0.000 1.026 180 V CA -0.938 61.492 62.300 0.218 0.000 0.868 180 V CB 1.106 33.020 31.823 0.151 0.000 0.982 180 V HN -0.012 nan 8.190 nan 0.000 0.443 181 H N 1.958 121.075 119.070 0.077 0.000 2.344 181 H HA 0.304 4.860 4.556 0.000 0.000 0.333 181 H C 1.566 176.918 175.328 0.040 0.000 1.607 181 H CA 0.602 56.683 56.048 0.055 0.000 1.455 181 H CB 0.908 30.704 29.762 0.057 0.000 1.716 181 H HN 0.622 nan 8.280 nan 0.000 0.646 182 S N -0.185 115.558 115.700 0.072 0.000 2.356 182 S HA -0.184 4.286 4.470 0.000 0.000 0.223 182 S C 1.286 175.928 174.600 0.071 0.000 1.032 182 S CA 1.559 59.784 58.200 0.042 0.000 1.005 182 S CB -0.345 62.874 63.200 0.032 0.000 0.867 182 S HN 0.819 nan 8.310 nan 0.000 0.449 183 D N 0.859 121.322 120.400 0.105 0.000 2.378 183 D HA 0.132 4.772 4.640 0.000 0.000 0.227 183 D C 1.179 177.516 176.300 0.063 0.000 1.012 183 D CA 0.759 54.802 54.000 0.072 0.000 0.905 183 D CB -0.976 39.864 40.800 0.068 0.000 0.895 183 D HN 0.428 nan 8.370 nan 0.000 0.532 184 G N -0.829 108.020 108.800 0.082 0.000 2.160 184 G HA2 -0.113 3.847 3.960 0.000 0.000 0.251 184 G HA3 -0.113 3.847 3.960 0.000 0.000 0.251 184 G C 0.325 175.262 174.900 0.061 0.000 1.008 184 G CA 0.225 45.364 45.100 0.066 0.000 0.724 184 G HN 0.887 nan 8.290 nan 0.000 0.514 185 A N -0.543 122.326 122.820 0.082 0.000 2.312 185 A HA 0.833 5.153 4.320 0.000 0.000 0.328 185 A C 0.121 177.773 177.584 0.114 0.000 1.158 185 A CA -0.633 51.440 52.037 0.061 0.000 0.821 185 A CB 0.989 20.011 19.000 0.036 0.000 1.170 185 A HN 0.673 nan 8.150 nan 0.000 0.490 186 I N 1.721 122.363 120.570 0.120 0.000 2.315 186 I HA 0.170 4.340 4.170 0.000 0.000 0.291 186 I C 0.756 177.011 176.117 0.231 0.000 1.006 186 I CA -0.058 61.358 61.300 0.192 0.000 1.265 186 I CB 1.637 39.751 38.000 0.191 0.000 1.387 186 I HN 0.633 nan 8.210 nan 0.000 0.475 187 S N 5.168 120.971 115.700 0.173 0.000 2.531 187 S HA 0.008 4.478 4.470 0.000 0.000 0.279 187 S C 1.371 175.996 174.600 0.042 0.000 1.305 187 S CA -0.863 57.406 58.200 0.115 0.000 1.058 187 S CB 0.516 63.782 63.200 0.110 0.000 0.899 187 S HN 0.871 nan 8.310 nan 0.000 0.493 188 C N 5.177 124.415 119.300 -0.104 0.000 2.443 188 C HA 0.066 4.526 4.460 0.000 0.000 0.290 188 C C 1.773 176.637 174.990 -0.210 0.000 1.476 188 C CA 0.018 58.844 59.018 -0.321 0.000 1.772 188 C CB -1.881 25.599 27.740 -0.433 0.000 1.714 188 C HN 0.915 nan 8.230 nan 0.000 0.562 189 H N -0.017 119.062 119.070 0.015 0.000 2.551 189 H HA 0.091 4.647 4.556 0.000 0.000 0.266 189 H C 1.195 176.560 175.328 0.062 0.000 0.977 189 H CA 1.182 57.253 56.048 0.037 0.000 1.163 189 H CB 0.012 29.795 29.762 0.035 0.000 1.381 189 H HN 0.623 nan 8.280 nan 0.000 0.581 190 D N -0.588 119.903 120.400 0.151 0.000 2.482 190 D HA 0.124 4.764 4.640 0.000 0.000 0.251 190 D C 0.056 176.353 176.300 -0.006 0.000 1.073 190 D CA 0.233 54.328 54.000 0.158 0.000 0.892 190 D CB 1.112 42.090 40.800 0.297 0.000 1.202 190 D HN 0.132 nan 8.370 nan 0.000 0.496 191 M N 1.107 120.659 119.600 -0.079 0.000 2.060 191 M HA 0.166 4.646 4.480 0.000 0.000 0.275 191 M C -0.042 176.059 176.300 -0.332 0.000 0.919 191 M CA -0.605 54.566 55.300 -0.216 0.000 0.970 191 M CB 1.628 34.075 32.600 -0.256 0.000 1.670 191 M HN -0.125 nan 8.290 nan 0.000 0.440 192 F N 0.590 120.412 119.950 -0.212 0.000 2.451 192 F HA 0.035 4.562 4.527 0.000 0.000 0.299 192 F C 1.060 176.632 175.800 -0.381 0.000 1.101 192 F CA 0.808 58.657 58.000 -0.251 0.000 1.436 192 F CB -0.159 38.787 39.000 -0.090 0.000 1.074 192 F HN 0.490 nan 8.300 nan 0.000 0.553 193 D N -1.134 118.738 120.400 -0.880 0.000 2.673 193 D HA 0.035 4.675 4.640 0.000 0.000 0.278 193 D C 0.157 176.190 176.300 -0.446 0.000 1.393 193 D CA -0.951 52.667 54.000 -0.636 0.000 0.805 193 D CB -1.425 39.103 40.800 -0.454 0.000 1.110 193 D HN 0.301 nan 8.370 nan 0.000 0.476 194 F N -0.400 119.391 119.950 -0.265 0.000 3.090 194 F HA -0.265 4.262 4.527 0.000 0.000 0.282 194 F C 0.654 176.283 175.800 -0.285 0.000 0.923 194 F CA 0.483 58.348 58.000 -0.226 0.000 0.977 194 F CB -1.523 37.388 39.000 -0.149 0.000 0.954 194 F HN 0.316 nan 8.300 nan 0.000 0.695 195 L N -1.544 119.491 121.223 -0.313 0.000 1.918 195 L HA 0.380 4.720 4.340 0.000 0.000 0.150 195 L C 0.601 177.153 176.870 -0.530 0.000 1.315 195 L CA 0.612 55.193 54.840 -0.431 0.000 1.085 195 L CB -0.025 41.694 42.059 -0.566 0.000 2.248 195 L HN 0.107 nan 8.230 nan 0.000 0.481 196 H N 1.065 119.903 119.070 -0.386 0.000 2.582 196 H HA 0.573 5.130 4.556 0.000 0.000 0.345 196 H C -0.540 174.644 175.328 -0.241 0.000 1.104 196 H CA -0.388 55.485 56.048 -0.292 0.000 1.390 196 H CB 0.741 30.346 29.762 -0.263 0.000 1.461 196 H HN 0.123 nan 8.280 nan 0.000 0.551 197 L N 1.790 122.991 121.223 -0.036 0.000 2.439 197 L HA 0.247 4.587 4.340 0.000 0.000 0.261 197 L C 1.060 178.041 176.870 0.185 0.000 1.153 197 L CA -0.547 54.204 54.840 -0.148 0.000 0.808 197 L CB 0.859 42.549 42.059 -0.615 0.000 1.126 197 L HN 0.743 nan 8.230 nan 0.000 0.460 198 T N -1.881 112.730 114.554 0.094 0.000 2.849 198 T HA 0.323 4.673 4.350 0.000 0.000 0.276 198 T C 1.291 175.771 174.700 -0.367 0.000 0.971 198 T CA -0.206 61.906 62.100 0.019 0.000 0.949 198 T CB 1.120 70.037 68.868 0.082 0.000 1.093 198 T HN 0.655 nan 8.240 nan 0.000 0.545 199 G N 0.280 108.727 108.800 -0.589 0.000 2.529 199 G HA2 -0.104 3.856 3.960 0.000 0.000 0.219 199 G HA3 -0.104 3.856 3.960 0.000 0.000 0.219 199 G C 1.637 176.445 174.900 -0.153 0.000 1.177 199 G CA 0.920 45.694 45.100 -0.545 0.000 0.773 199 G HN 1.076 nan 8.290 nan 0.000 0.573 200 G N 0.911 109.681 108.800 -0.051 0.000 2.529 200 G HA2 -0.058 3.902 3.960 0.000 0.000 0.219 200 G HA3 -0.058 3.902 3.960 0.000 0.000 0.219 200 G C 1.834 176.784 174.900 0.083 0.000 1.177 200 G CA 1.580 46.698 45.100 0.030 0.000 0.773 200 G HN 0.714 nan 8.290 nan 0.000 0.573 201 G N -0.098 108.758 108.800 0.093 0.000 2.514 201 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 201 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 201 G C 1.654 176.665 174.900 0.185 0.000 1.198 201 G CA 1.062 46.276 45.100 0.189 0.000 0.780 201 G HN 0.493 nan 8.290 nan 0.000 0.565 202 Y N 1.311 121.681 120.300 0.117 0.000 2.256 202 Y HA -0.038 4.512 4.550 0.000 0.000 0.288 202 Y C 3.166 179.148 175.900 0.137 0.000 1.155 202 Y CA 0.677 58.877 58.100 0.166 0.000 1.203 202 Y CB -0.035 38.499 38.460 0.125 0.000 0.980 202 Y HN 0.292 nan 8.280 nan 0.000 0.530 203 A N 0.281 123.230 122.820 0.214 0.000 1.908 203 A HA -0.254 4.066 4.320 0.000 0.000 0.218 203 A C 2.091 179.737 177.584 0.103 0.000 1.181 203 A CA 1.956 54.063 52.037 0.117 0.000 0.627 203 A CB -0.482 18.554 19.000 0.060 0.000 0.818 203 A HN 0.407 nan 8.150 nan 0.000 0.445 204 K N -0.848 119.619 120.400 0.111 0.000 2.148 204 K HA -0.002 4.318 4.320 0.000 0.000 0.204 204 K C 1.553 178.201 176.600 0.081 0.000 1.050 204 K CA 1.009 57.322 56.287 0.043 0.000 0.942 204 K CB -0.089 32.372 32.500 -0.066 0.000 0.724 204 K HN 0.377 nan 8.250 nan 0.000 0.446 205 I N 0.094 120.779 120.570 0.192 0.000 2.585 205 I HA -0.162 4.008 4.170 0.000 0.000 0.254 205 I C 1.960 178.200 176.117 0.205 0.000 1.129 205 I CA 0.907 62.328 61.300 0.202 0.000 1.455 205 I CB -0.560 37.620 38.000 0.299 0.000 1.111 205 I HN 0.185 nan 8.210 nan 0.000 0.433 206 C N 0.224 119.675 119.300 0.251 0.000 2.492 206 C HA -0.002 4.458 4.460 0.000 0.000 0.279 206 C C 2.694 177.800 174.990 0.194 0.000 1.335 206 C CA -0.089 59.102 59.018 0.289 0.000 1.734 206 C CB -0.385 27.501 27.740 0.244 0.000 2.027 206 C HN 0.401 nan 8.230 nan 0.000 0.496 207 K N 1.156 121.616 120.400 0.099 0.000 2.015 207 K HA -0.208 4.112 4.320 0.000 0.000 0.220 207 K C -0.406 176.262 176.600 0.114 0.000 1.055 207 K CA 2.377 58.704 56.287 0.067 0.000 0.951 207 K CB -1.568 30.951 32.500 0.033 0.000 0.725 207 K HN 0.360 nan 8.250 nan 0.000 0.449 208 P HA -0.159 nan 4.420 nan 0.000 0.216 208 P C 1.731 179.091 177.300 0.100 0.000 1.153 208 P CA 1.069 64.215 63.100 0.075 0.000 0.848 208 P CB -0.129 31.596 31.700 0.042 0.000 0.787 209 L N -0.270 121.040 121.223 0.145 0.000 2.017 209 L HA -0.174 4.166 4.340 0.000 0.000 0.208 209 L C 2.782 179.786 176.870 0.224 0.000 1.073 209 L CA 1.934 56.870 54.840 0.159 0.000 0.745 209 L CB -1.673 40.512 42.059 0.210 0.000 0.894 209 L HN 0.005 nan 8.230 nan 0.000 0.432 210 H N -0.107 119.123 119.070 0.267 0.000 2.321 210 H HA -0.239 4.317 4.556 0.000 0.000 0.300 210 H C 2.100 177.498 175.328 0.116 0.000 1.087 210 H CA 2.058 58.277 56.048 0.285 0.000 1.319 210 H CB -0.054 29.805 29.762 0.161 0.000 1.379 210 H HN 0.662 nan 8.280 nan 0.000 0.501 211 E N 0.160 120.444 120.200 0.140 0.000 2.114 211 E HA -0.204 4.146 4.350 0.000 0.000 0.199 211 E C 2.399 178.979 176.600 -0.035 0.000 1.008 211 E CA 1.456 57.880 56.400 0.040 0.000 0.810 211 E CB -0.143 29.600 29.700 0.071 0.000 0.739 211 E HN 0.386 nan 8.360 nan 0.000 0.456 212 L N 1.110 122.324 121.223 -0.016 0.000 2.023 212 L HA -0.104 4.236 4.340 0.000 0.000 0.205 212 L C 2.293 179.115 176.870 -0.079 0.000 1.073 212 L CA 1.523 56.339 54.840 -0.040 0.000 0.745 212 L CB -0.536 41.506 42.059 -0.028 0.000 0.900 212 L HN 0.239 nan 8.230 nan 0.000 0.435 213 I N -0.783 119.728 120.570 -0.097 0.000 2.087 213 I HA -0.418 3.752 4.170 0.000 0.000 0.240 213 I C 2.574 178.600 176.117 -0.153 0.000 1.054 213 I CA 1.931 63.148 61.300 -0.137 0.000 1.311 213 I CB -0.619 37.291 38.000 -0.149 0.000 1.024 213 I HN 0.338 nan 8.210 nan 0.000 0.402 214 M N -0.127 119.337 119.600 -0.227 0.000 2.144 214 M HA -0.291 4.189 4.480 0.000 0.000 0.260 214 M C 2.313 178.546 176.300 -0.112 0.000 1.067 214 M CA 1.900 57.078 55.300 -0.202 0.000 1.095 214 M CB -0.998 31.431 32.600 -0.286 0.000 1.365 214 M HN 0.372 nan 8.290 nan 0.000 0.406 215 Q N 0.262 120.007 119.800 -0.093 0.000 1.975 215 Q HA -0.190 4.150 4.340 0.000 0.000 0.205 215 Q C 2.016 177.980 176.000 -0.059 0.000 0.990 215 Q CA 1.436 57.202 55.803 -0.061 0.000 0.845 215 Q CB -0.063 28.645 28.738 -0.050 0.000 0.913 215 Q HN 0.281 nan 8.270 nan 0.000 0.420 216 L N 0.315 121.497 121.223 -0.068 0.000 2.127 216 L HA -0.194 4.146 4.340 0.000 0.000 0.211 216 L C 2.092 178.924 176.870 -0.062 0.000 1.089 216 L CA 1.559 56.361 54.840 -0.064 0.000 0.757 216 L CB -0.973 41.040 42.059 -0.076 0.000 0.899 216 L HN 0.347 nan 8.230 nan 0.000 0.434 217 L N -0.531 120.650 121.223 -0.070 0.000 2.044 217 L HA -0.153 4.187 4.340 0.000 0.000 0.205 217 L C 2.729 179.573 176.870 -0.044 0.000 1.075 217 L CA 1.390 56.195 54.840 -0.059 0.000 0.747 217 L CB -0.956 41.066 42.059 -0.063 0.000 0.903 217 L HN 0.351 nan 8.230 nan 0.000 0.435 218 E N 0.629 120.803 120.200 -0.044 0.000 2.463 218 E HA -0.178 4.172 4.350 0.000 0.000 0.201 218 E C 1.957 178.540 176.600 -0.029 0.000 1.045 218 E CA 1.311 57.691 56.400 -0.033 0.000 0.872 218 E CB -1.005 28.676 29.700 -0.032 0.000 0.797 218 E HN 0.685 nan 8.360 nan 0.000 0.538 219 E N 0.105 120.286 120.200 -0.033 0.000 2.028 219 E HA 0.056 4.406 4.350 0.000 0.000 0.191 219 E C 1.389 177.974 176.600 -0.025 0.000 0.988 219 E CA 1.309 57.692 56.400 -0.028 0.000 0.799 219 E CB -0.203 29.479 29.700 -0.031 0.000 0.755 219 E HN 0.545 nan 8.360 nan 0.000 0.447 220 T N 0.088 114.626 114.554 -0.027 0.000 3.071 220 T HA 0.510 4.860 4.350 0.000 0.000 0.311 220 T C -2.492 172.193 174.700 -0.025 0.000 1.042 220 T CA -0.466 61.619 62.100 -0.024 0.000 1.028 220 T CB 2.276 71.130 68.868 -0.023 0.000 1.068 220 T HN 0.221 nan 8.240 nan 0.000 0.451 221 P HA 0.326 nan 4.420 nan 0.000 0.300 221 P C -0.168 177.118 177.300 -0.023 0.000 1.397 221 P CA -0.061 63.025 63.100 -0.023 0.000 1.127 221 P CB 0.892 32.580 31.700 -0.019 0.000 1.572 222 E N 1.385 121.572 120.200 -0.021 0.000 2.026 222 E HA 0.339 4.689 4.350 0.000 0.000 0.253 222 E C 0.168 176.756 176.600 -0.020 0.000 1.056 222 E CA 0.050 56.438 56.400 -0.019 0.000 0.927 222 E CB 0.599 30.289 29.700 -0.016 0.000 1.172 222 E HN 0.359 nan 8.360 nan 0.000 0.445 223 E N 0.000 120.186 120.200 -0.024 0.000 2.725 223 E HA 0.000 4.350 4.350 0.000 0.000 0.291 223 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 223 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440