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 2j9o_1_C DATA FIRST_RESID 10 DATA SEQUENCE TLPPERPLTN LQQQIQQLVS RQPNLTAGLY FFNLDSGASL NVGGDQVFPA DATA SEQUENCE ASTIKFPILV AFFKAVDEGR VTLQERLTMR PDLIAPEAGT LQYQKPNSQY DATA SEQUENCE AALEVAELMI TISDNTATNM IIDRLGGAAE LNQQFQEWGL ENTVINNPEP DATA SEQUENCE DMKGTNTTSP RDLATLMLKI GQGEILSPRS RDRLLDIMRR TVTNTLLPAG DATA SEQUENCE LGKGATIAHK TGDIGIVVGD AGMVDMPNGQ RYVAAMMVKR PYNDPRGSEL DATA SEQUENCE IRQVSRMVYQ AFEKL 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.729 174.700 0.049 0.000 1.109 10 T CA 0.000 62.119 62.100 0.032 0.000 1.349 10 T CB 0.000 68.883 68.868 0.025 0.000 0.612 11 L N 5.348 126.611 121.223 0.068 0.000 2.499 11 L HA 0.348 4.689 4.340 0.003 0.000 0.273 11 L C -1.855 175.088 176.870 0.122 0.000 1.195 11 L CA -1.124 53.788 54.840 0.120 0.000 0.882 11 L CB 0.180 42.320 42.059 0.134 0.000 1.133 11 L HN 0.111 nan 8.230 nan 0.000 0.483 12 P HA 0.253 nan 4.420 nan 0.000 0.274 12 P C -2.677 174.716 177.300 0.156 0.000 1.237 12 P CA -1.382 61.776 63.100 0.097 0.000 0.793 12 P CB -0.347 31.373 31.700 0.033 0.000 0.977 13 P HA 0.067 nan 4.420 nan 0.000 0.266 13 P C 0.099 177.503 177.300 0.173 0.000 1.195 13 P CA 0.224 63.395 63.100 0.118 0.000 0.768 13 P CB 0.266 32.008 31.700 0.071 0.000 0.838 14 E N 2.635 122.968 120.200 0.222 0.000 2.415 14 E HA -0.021 4.331 4.350 0.003 0.000 0.263 14 E C -0.301 176.390 176.600 0.152 0.000 0.995 14 E CA 0.067 56.636 56.400 0.283 0.000 0.915 14 E CB 0.268 30.118 29.700 0.251 0.000 0.951 14 E HN 0.246 nan 8.360 nan 0.000 0.449 15 R N 5.375 125.946 120.500 0.118 0.000 2.513 15 R HA 0.272 4.614 4.340 0.003 0.000 0.283 15 R C -2.473 173.862 176.300 0.057 0.000 1.535 15 R CA -1.980 54.156 56.100 0.060 0.000 1.315 15 R CB 1.340 31.651 30.300 0.017 0.000 1.163 15 R HN 0.416 nan 8.270 nan 0.000 0.573 16 P HA -0.075 nan 4.420 nan 0.000 0.266 16 P C -0.466 176.852 177.300 0.029 0.000 1.193 16 P CA 0.166 63.301 63.100 0.059 0.000 0.770 16 P CB 0.682 32.419 31.700 0.062 0.000 0.836 17 L N 3.285 124.517 121.223 0.014 0.000 2.358 17 L HA 0.092 4.434 4.340 0.003 0.000 0.274 17 L C 1.408 178.265 176.870 -0.022 0.000 1.136 17 L CA -0.053 54.779 54.840 -0.013 0.000 0.970 17 L CB -0.279 41.754 42.059 -0.042 0.000 1.314 17 L HN 0.467 nan 8.230 nan 0.000 0.427 18 T N 0.241 114.789 114.554 -0.011 0.000 2.684 18 T HA -0.166 4.185 4.350 0.003 0.000 0.267 18 T C 1.672 176.359 174.700 -0.020 0.000 1.036 18 T CA 1.530 63.625 62.100 -0.008 0.000 1.148 18 T CB -0.031 68.836 68.868 -0.002 0.000 0.863 18 T HN 0.514 nan 8.240 nan 0.000 0.436 19 N N 0.987 119.669 118.700 -0.030 0.000 2.216 19 N HA 0.028 4.770 4.740 0.003 0.000 0.183 19 N C 1.743 177.221 175.510 -0.053 0.000 1.017 19 N CA 0.490 53.518 53.050 -0.037 0.000 0.861 19 N CB -0.507 37.958 38.487 -0.037 0.000 0.986 19 N HN 0.204 nan 8.380 nan 0.000 0.428 20 L N 1.912 123.090 121.223 -0.074 0.000 2.093 20 L HA -0.088 4.253 4.340 0.003 0.000 0.208 20 L C 2.194 179.013 176.870 -0.085 0.000 1.085 20 L CA 1.498 56.273 54.840 -0.108 0.000 0.755 20 L CB -0.536 41.422 42.059 -0.168 0.000 0.904 20 L HN 0.055 nan 8.230 nan 0.000 0.435 21 Q N -0.397 119.370 119.800 -0.054 0.000 2.045 21 Q HA -0.299 4.042 4.340 0.003 0.000 0.206 21 Q C 2.229 178.218 176.000 -0.018 0.000 0.991 21 Q CA 2.416 58.204 55.803 -0.024 0.000 0.851 21 Q CB -0.424 28.314 28.738 0.000 0.000 0.911 21 Q HN 0.677 nan 8.270 nan 0.000 0.418 22 Q N 0.104 119.892 119.800 -0.019 0.000 2.079 22 Q HA -0.165 4.176 4.340 0.003 0.000 0.200 22 Q C 2.227 178.214 176.000 -0.020 0.000 0.974 22 Q CA 1.093 56.888 55.803 -0.013 0.000 0.840 22 Q CB -0.036 28.695 28.738 -0.012 0.000 0.898 22 Q HN 0.433 nan 8.270 nan 0.000 0.430 23 Q N 0.324 120.103 119.800 -0.035 0.000 2.061 23 Q HA -0.167 4.174 4.340 0.003 0.000 0.204 23 Q C 2.055 178.032 176.000 -0.038 0.000 0.984 23 Q CA 1.343 57.122 55.803 -0.041 0.000 0.846 23 Q CB -0.102 28.599 28.738 -0.060 0.000 0.902 23 Q HN 0.417 nan 8.270 nan 0.000 0.421 24 I N 0.279 120.821 120.570 -0.047 0.000 2.353 24 I HA -0.251 3.921 4.170 0.003 0.000 0.248 24 I C 2.514 178.628 176.117 -0.005 0.000 1.119 24 I CA 0.825 62.103 61.300 -0.037 0.000 1.417 24 I CB -0.225 37.740 38.000 -0.059 0.000 1.078 24 I HN 0.231 nan 8.210 nan 0.000 0.421 25 Q N 1.163 120.965 119.800 0.003 0.000 2.096 25 Q HA -0.246 4.096 4.340 0.003 0.000 0.204 25 Q C 2.130 178.138 176.000 0.014 0.000 0.982 25 Q CA 1.816 57.630 55.803 0.019 0.000 0.850 25 Q CB -0.196 28.555 28.738 0.021 0.000 0.901 25 Q HN 0.371 nan 8.270 nan 0.000 0.422 26 Q N -0.024 119.778 119.800 0.004 0.000 2.050 26 Q HA -0.101 4.241 4.340 0.003 0.000 0.202 26 Q C 2.118 178.120 176.000 0.004 0.000 0.980 26 Q CA 1.347 57.151 55.803 0.003 0.000 0.840 26 Q CB -0.889 27.846 28.738 -0.004 0.000 0.898 26 Q HN 0.443 nan 8.270 nan 0.000 0.424 27 L N 0.785 122.007 121.223 -0.002 0.000 2.012 27 L HA -0.130 4.212 4.340 0.003 0.000 0.210 27 L C 2.182 179.059 176.870 0.011 0.000 1.073 27 L CA 1.862 56.701 54.840 -0.001 0.000 0.748 27 L CB -0.743 41.309 42.059 -0.012 0.000 0.891 27 L HN 0.183 nan 8.230 nan 0.000 0.431 28 V N -2.177 117.749 119.914 0.020 0.000 3.041 28 V HA -0.064 4.058 4.120 0.003 0.000 0.260 28 V C 2.410 178.526 176.094 0.036 0.000 1.105 28 V CA 1.446 63.767 62.300 0.035 0.000 1.125 28 V CB -1.136 30.719 31.823 0.053 0.000 0.730 28 V HN 0.688 nan 8.190 nan 0.000 0.479 29 S N 0.979 116.696 115.700 0.028 0.000 2.428 29 S HA -0.038 4.433 4.470 0.003 0.000 0.230 29 S C 1.789 176.401 174.600 0.021 0.000 1.014 29 S CA 0.663 58.878 58.200 0.025 0.000 0.957 29 S CB -0.614 62.598 63.200 0.020 0.000 0.784 29 S HN 0.683 nan 8.310 nan 0.000 0.499 30 R N 1.590 122.100 120.500 0.017 0.000 3.541 30 R HA 0.262 4.604 4.340 0.003 0.000 0.277 30 R C -0.506 175.804 176.300 0.017 0.000 1.539 30 R CA 0.031 56.139 56.100 0.014 0.000 1.338 30 R CB 0.077 30.381 30.300 0.008 0.000 1.343 30 R HN 0.457 nan 8.270 nan 0.000 0.623 31 Q N 0.263 120.077 119.800 0.023 0.000 2.891 31 Q HA 0.178 4.520 4.340 0.003 0.000 0.242 31 Q C -2.054 173.964 176.000 0.029 0.000 0.959 31 Q CA -1.834 53.984 55.803 0.026 0.000 0.707 31 Q CB 1.692 30.450 28.738 0.033 0.000 1.283 31 Q HN 0.060 nan 8.270 nan 0.000 0.480 32 P HA -0.167 nan 4.420 nan 0.000 0.213 32 P C 0.570 177.887 177.300 0.028 0.000 1.170 32 P CA 1.413 64.527 63.100 0.024 0.000 0.902 32 P CB 0.374 32.086 31.700 0.020 0.000 0.789 33 N N -0.597 118.122 118.700 0.031 0.000 2.412 33 N HA 0.069 4.811 4.740 0.003 0.000 0.184 33 N C 0.711 176.247 175.510 0.043 0.000 1.101 33 N CA 0.370 53.440 53.050 0.035 0.000 0.881 33 N CB 0.035 38.543 38.487 0.035 0.000 0.969 33 N HN 0.274 nan 8.380 nan 0.000 0.459 34 L N 0.637 121.888 121.223 0.046 0.000 2.325 34 L HA 0.370 4.712 4.340 0.003 0.000 0.279 34 L C -0.033 176.883 176.870 0.076 0.000 1.054 34 L CA -0.294 54.583 54.840 0.062 0.000 0.804 34 L CB 1.545 43.638 42.059 0.056 0.000 1.200 34 L HN -0.220 nan 8.230 nan 0.000 0.436 35 T N 2.080 116.701 114.554 0.112 0.000 2.864 35 T HA 0.579 4.930 4.350 0.003 0.000 0.310 35 T C -0.180 174.681 174.700 0.267 0.000 1.040 35 T CA -0.443 61.745 62.100 0.147 0.000 0.977 35 T CB 1.364 70.293 68.868 0.102 0.000 0.976 35 T HN 0.671 nan 8.240 nan 0.000 0.459 36 A N 2.535 125.487 122.820 0.220 0.000 2.312 36 A HA 0.935 5.257 4.320 0.003 0.000 0.326 36 A C 0.371 178.115 177.584 0.265 0.000 1.172 36 A CA -0.739 51.413 52.037 0.191 0.000 0.821 36 A CB 1.061 20.124 19.000 0.105 0.000 1.166 36 A HN 0.903 nan 8.150 nan 0.000 0.493 37 G N 0.300 109.186 108.800 0.142 0.000 2.662 37 G HA2 0.711 4.672 3.960 0.003 0.000 0.302 37 G HA3 0.711 4.672 3.960 0.003 0.000 0.302 37 G C -1.216 173.683 174.900 -0.001 0.000 1.389 37 G CA -0.426 44.768 45.100 0.156 0.000 0.998 37 G HN 1.658 nan 8.290 nan 0.000 0.502 38 L N -0.411 120.881 121.223 0.114 0.000 2.505 38 L HA 0.859 5.201 4.340 0.003 0.000 0.259 38 L C -1.783 175.229 176.870 0.238 0.000 0.952 38 L CA -1.343 53.578 54.840 0.136 0.000 0.840 38 L CB 2.012 44.215 42.059 0.240 0.000 1.358 38 L HN 0.528 nan 8.230 nan 0.000 0.409 39 Y N 2.420 122.717 120.300 -0.006 0.000 2.396 39 Y HA 0.814 5.365 4.550 0.003 0.000 0.332 39 Y C -2.024 173.834 175.900 -0.070 0.000 1.034 39 Y CA -0.944 57.191 58.100 0.058 0.000 1.057 39 Y CB 1.793 40.267 38.460 0.023 0.000 1.220 39 Y HN 0.605 nan 8.280 nan 0.000 0.440 40 F N 6.728 126.402 119.950 -0.459 0.000 2.556 40 F HA 0.601 5.129 4.527 0.002 0.000 0.314 40 F C -1.385 174.296 175.800 -0.197 0.000 1.106 40 F CA -1.109 56.809 58.000 -0.136 0.000 0.911 40 F CB 2.036 41.028 39.000 -0.014 0.000 1.190 40 F HN 0.374 nan 8.300 nan 0.000 0.448 41 F N 3.425 123.431 119.950 0.094 0.000 2.607 41 F HA 0.374 4.902 4.527 0.003 0.000 0.322 41 F C -1.083 174.763 175.800 0.078 0.000 1.176 41 F CA -0.732 57.298 58.000 0.049 0.000 0.977 41 F CB 1.139 40.199 39.000 0.100 0.000 1.242 41 F HN 0.428 nan 8.300 nan 0.000 0.465 42 N N 6.028 124.276 118.700 -0.754 0.000 2.406 42 N HA 0.135 4.877 4.740 0.003 0.000 0.251 42 N C 0.604 175.615 175.510 -0.832 0.000 1.069 42 N CA -0.010 52.580 53.050 -0.767 0.000 0.947 42 N CB 1.176 38.981 38.487 -1.137 0.000 1.111 42 N HN 0.814 nan 8.380 nan 0.000 0.497 43 L N 2.972 124.000 121.223 -0.326 0.000 2.265 43 L HA -0.080 4.261 4.340 0.003 0.000 0.215 43 L C 1.718 178.506 176.870 -0.137 0.000 1.117 43 L CA 1.286 56.068 54.840 -0.096 0.000 0.782 43 L CB -0.108 41.989 42.059 0.063 0.000 0.914 43 L HN 0.562 nan 8.230 nan 0.000 0.441 44 D N -1.984 118.290 120.400 -0.211 0.000 2.259 44 D HA 0.012 4.654 4.640 0.003 0.000 0.216 44 D C 2.087 178.273 176.300 -0.189 0.000 0.961 44 D CA 0.884 54.789 54.000 -0.157 0.000 0.878 44 D CB 0.363 41.079 40.800 -0.139 0.000 1.009 44 D HN 0.167 nan 8.370 nan 0.000 0.490 45 S N -0.729 114.793 115.700 -0.296 0.000 2.439 45 S HA 0.148 4.620 4.470 0.003 0.000 0.224 45 S C 1.652 176.095 174.600 -0.261 0.000 1.029 45 S CA 0.880 58.918 58.200 -0.269 0.000 0.946 45 S CB 0.579 63.565 63.200 -0.356 0.000 0.797 45 S HN 0.460 nan 8.310 nan 0.000 0.504 46 G N 1.317 109.856 108.800 -0.436 0.000 2.184 46 G HA2 -0.246 3.715 3.960 0.003 0.000 0.264 46 G HA3 -0.246 3.715 3.960 0.003 0.000 0.264 46 G C 0.207 174.896 174.900 -0.353 0.000 0.975 46 G CA 0.163 45.019 45.100 -0.408 0.000 0.642 46 G HN 0.890 nan 8.290 nan 0.000 0.536 47 A N 0.128 122.720 122.820 -0.380 0.000 2.477 47 A HA 0.681 5.002 4.320 0.003 0.000 0.246 47 A C 0.801 178.328 177.584 -0.096 0.000 1.078 47 A CA 1.212 53.151 52.037 -0.163 0.000 0.770 47 A CB 0.364 19.306 19.000 -0.097 0.000 1.011 47 A HN 2.065 nan 8.150 nan 0.000 0.494 48 S N 1.332 117.072 115.700 0.068 0.000 2.569 48 S HA 0.752 5.224 4.470 0.003 0.000 0.280 48 S C -1.088 173.544 174.600 0.054 0.000 1.111 48 S CA -0.715 57.553 58.200 0.113 0.000 0.887 48 S CB 1.491 64.828 63.200 0.228 0.000 1.095 48 S HN 1.464 nan 8.310 nan 0.000 0.476 49 L N 2.104 123.327 121.223 0.001 0.000 2.438 49 L HA 0.765 5.107 4.340 0.003 0.000 0.270 49 L C -1.576 175.308 176.870 0.022 0.000 0.972 49 L CA -0.213 54.627 54.840 0.001 0.000 0.831 49 L CB 1.990 44.006 42.059 -0.071 0.000 1.273 49 L HN 0.940 nan 8.230 nan 0.000 0.405 50 N N 4.220 122.980 118.700 0.100 0.000 2.558 50 N HA 0.455 5.196 4.740 0.003 0.000 0.285 50 N C -2.136 173.478 175.510 0.174 0.000 1.112 50 N CA -0.239 52.940 53.050 0.214 0.000 0.857 50 N CB 1.787 40.480 38.487 0.342 0.000 1.376 50 N HN 0.297 nan 8.380 nan 0.000 0.526 51 V N 2.331 122.350 119.914 0.175 0.000 2.325 51 V HA 0.560 4.682 4.120 0.003 0.000 0.280 51 V C 1.197 177.391 176.094 0.165 0.000 1.016 51 V CA -0.173 62.211 62.300 0.139 0.000 0.818 51 V CB 0.901 32.787 31.823 0.105 0.000 1.019 51 V HN 0.861 nan 8.190 nan 0.000 0.434 52 G N 3.856 112.754 108.800 0.163 0.000 2.203 52 G HA2 -0.246 3.715 3.960 0.003 0.000 0.263 52 G HA3 -0.246 3.715 3.960 0.003 0.000 0.263 52 G C 1.022 176.069 174.900 0.244 0.000 1.012 52 G CA 0.604 45.818 45.100 0.191 0.000 0.749 52 G HN 1.185 nan 8.290 nan 0.000 0.512 53 G N -0.399 108.536 108.800 0.225 0.000 2.484 53 G HA2 0.037 3.998 3.960 0.003 0.000 0.218 53 G HA3 0.037 3.998 3.960 0.003 0.000 0.218 53 G C 1.126 176.120 174.900 0.158 0.000 1.130 53 G CA 1.217 46.449 45.100 0.221 0.000 0.784 53 G HN 0.538 nan 8.290 nan 0.000 0.543 54 D N 0.273 120.753 120.400 0.133 0.000 2.347 54 D HA -0.001 4.641 4.640 0.003 0.000 0.213 54 D C 0.957 177.325 176.300 0.113 0.000 0.985 54 D CA 0.219 54.269 54.000 0.084 0.000 0.879 54 D CB 0.231 41.063 40.800 0.053 0.000 0.919 54 D HN 0.382 nan 8.370 nan 0.000 0.526 55 Q N 0.933 120.838 119.800 0.175 0.000 2.361 55 Q HA 0.121 4.463 4.340 0.003 0.000 0.276 55 Q C -0.138 175.931 176.000 0.115 0.000 1.022 55 Q CA -0.085 55.767 55.803 0.082 0.000 0.898 55 Q CB 1.514 30.253 28.738 0.003 0.000 1.246 55 Q HN -0.075 nan 8.270 nan 0.000 0.410 56 V N 3.596 123.488 119.914 -0.036 0.000 2.686 56 V HA 0.239 4.361 4.120 0.003 0.000 0.295 56 V C -0.289 175.702 176.094 -0.172 0.000 1.055 56 V CA 0.218 62.524 62.300 0.011 0.000 1.050 56 V CB -0.002 31.814 31.823 -0.012 0.000 0.984 56 V HN 0.498 nan 8.190 nan 0.000 0.482 57 F N 3.375 123.336 119.950 0.017 0.000 2.603 57 F HA 0.566 5.094 4.527 0.002 0.000 0.317 57 F C -2.359 173.452 175.800 0.019 0.000 1.066 57 F CA -2.652 55.360 58.000 0.020 0.000 0.941 57 F CB 1.976 40.988 39.000 0.021 0.000 1.291 57 F HN 0.288 nan 8.300 nan 0.000 0.472 58 P HA 0.081 nan 4.420 nan 0.000 0.264 58 P C -0.281 177.109 177.300 0.150 0.000 1.193 58 P CA 0.386 63.571 63.100 0.142 0.000 0.763 58 P CB 0.812 32.582 31.700 0.117 0.000 0.810 59 A N 4.152 127.032 122.820 0.100 0.000 2.021 59 A HA 0.320 4.642 4.320 0.003 0.000 0.216 59 A C 1.240 178.854 177.584 0.050 0.000 1.163 59 A CA 1.360 53.440 52.037 0.071 0.000 0.676 59 A CB -1.143 17.889 19.000 0.052 0.000 0.818 59 A HN 0.700 nan 8.150 nan 0.000 0.453 60 A N -1.231 121.620 122.820 0.051 0.000 5.798 60 A HA -0.260 4.061 4.320 0.003 0.000 0.300 60 A C 1.483 179.086 177.584 0.031 0.000 1.909 60 A CA 1.396 53.454 52.037 0.036 0.000 0.724 60 A CB -1.828 17.188 19.000 0.026 0.000 1.265 60 A HN 0.938 nan 8.150 nan 0.000 0.385 61 S N 0.283 115.997 115.700 0.022 0.000 2.607 61 S HA 0.049 4.521 4.470 0.003 0.000 0.224 61 S C 1.877 176.496 174.600 0.031 0.000 0.969 61 S CA 1.630 59.843 58.200 0.022 0.000 0.927 61 S CB -0.743 62.463 63.200 0.010 0.000 0.772 61 S HN 1.532 nan 8.310 nan 0.000 0.533 62 T N 0.199 114.772 114.554 0.033 0.000 2.929 62 T HA 0.010 4.362 4.350 0.003 0.000 0.271 62 T C 1.558 176.300 174.700 0.069 0.000 1.085 62 T CA 0.657 62.787 62.100 0.051 0.000 1.125 62 T CB -0.507 68.383 68.868 0.036 0.000 0.874 62 T HN 0.434 nan 8.240 nan 0.000 0.494 63 I N 0.544 121.135 120.570 0.035 0.000 2.756 63 I HA -0.059 4.113 4.170 0.003 0.000 0.262 63 I C 2.241 178.373 176.117 0.025 0.000 1.225 63 I CA 0.927 62.224 61.300 -0.004 0.000 1.472 63 I CB -0.104 37.904 38.000 0.013 0.000 1.094 63 I HN 0.200 nan 8.210 nan 0.000 0.454 64 K N 0.043 120.481 120.400 0.063 0.000 2.211 64 K HA -0.229 4.092 4.320 0.003 0.000 0.204 64 K C 1.900 178.580 176.600 0.134 0.000 1.047 64 K CA 1.480 57.817 56.287 0.082 0.000 0.935 64 K CB -0.314 32.218 32.500 0.054 0.000 0.728 64 K HN 0.318 nan 8.250 nan 0.000 0.452 65 F N 2.569 122.516 119.950 -0.004 0.000 2.075 65 F HA -0.062 4.467 4.527 0.003 0.000 0.297 65 F C -1.275 174.544 175.800 0.032 0.000 1.113 65 F CA 0.444 58.445 58.000 0.003 0.000 1.218 65 F CB -1.353 37.627 39.000 -0.034 0.000 0.984 65 F HN -0.082 nan 8.300 nan 0.000 0.472 66 P HA -0.185 nan 4.420 nan 0.000 0.216 66 P C 2.146 179.509 177.300 0.105 0.000 1.150 66 P CA 2.158 64.983 63.100 -0.459 0.000 0.843 66 P CB -0.203 31.009 31.700 -0.812 0.000 0.787 67 I N -1.693 118.981 120.570 0.173 0.000 2.226 67 I HA -0.221 3.951 4.170 0.003 0.000 0.245 67 I C 2.250 178.514 176.117 0.246 0.000 1.100 67 I CA 0.993 62.464 61.300 0.286 0.000 1.374 67 I CB -0.631 37.489 38.000 0.199 0.000 1.057 67 I HN -0.071 nan 8.210 nan 0.000 0.413 68 L N 0.498 121.844 121.223 0.204 0.000 2.046 68 L HA -0.161 4.181 4.340 0.003 0.000 0.208 68 L C 2.420 179.533 176.870 0.405 0.000 1.077 68 L CA 1.702 56.703 54.840 0.269 0.000 0.747 68 L CB -0.347 41.897 42.059 0.307 0.000 0.896 68 L HN -0.021 nan 8.230 nan 0.000 0.432 69 V N -0.064 120.028 119.914 0.297 0.000 2.343 69 V HA -0.301 3.821 4.120 0.003 0.000 0.247 69 V C 2.779 179.159 176.094 0.476 0.000 1.051 69 V CA 1.617 64.092 62.300 0.292 0.000 1.036 69 V CB -1.523 30.226 31.823 -0.124 0.000 0.654 69 V HN 0.594 nan 8.190 nan 0.000 0.451 70 A N -0.304 122.858 122.820 0.569 0.000 1.933 70 A HA -0.237 4.085 4.320 0.003 0.000 0.218 70 A C 2.098 179.833 177.584 0.251 0.000 1.175 70 A CA 1.988 54.290 52.037 0.441 0.000 0.628 70 A CB -0.702 18.476 19.000 0.296 0.000 0.814 70 A HN 0.540 nan 8.150 nan 0.000 0.444 71 F N -0.223 119.780 119.950 0.087 0.000 2.069 71 F HA -0.178 4.351 4.527 0.003 0.000 0.298 71 F C 1.876 177.612 175.800 -0.106 0.000 1.113 71 F CA 1.899 59.851 58.000 -0.081 0.000 1.214 71 F CB -0.505 38.361 39.000 -0.224 0.000 0.978 71 F HN 0.204 nan 8.300 nan 0.000 0.474 72 F N 0.953 120.949 119.950 0.077 0.000 2.216 72 F HA -0.107 4.422 4.527 0.002 0.000 0.300 72 F C 2.518 178.290 175.800 -0.046 0.000 1.085 72 F CA 1.737 59.708 58.000 -0.047 0.000 1.326 72 F CB -0.922 38.142 39.000 0.107 0.000 1.027 72 F HN -0.033 nan 8.300 nan 0.000 0.497 73 K N 0.544 121.076 120.400 0.220 0.000 2.063 73 K HA -0.186 4.136 4.320 0.003 0.000 0.208 73 K C 2.266 178.890 176.600 0.040 0.000 1.048 73 K CA 1.295 57.683 56.287 0.169 0.000 0.928 73 K CB -0.306 32.362 32.500 0.279 0.000 0.713 73 K HN 0.193 nan 8.250 nan 0.000 0.442 74 A N 0.588 123.380 122.820 -0.047 0.000 1.933 74 A HA -0.107 4.214 4.320 0.003 0.000 0.218 74 A C 2.217 179.705 177.584 -0.160 0.000 1.175 74 A CA 1.630 53.598 52.037 -0.116 0.000 0.628 74 A CB -0.569 18.337 19.000 -0.157 0.000 0.814 74 A HN 0.185 nan 8.150 nan 0.000 0.444 75 V N 0.581 120.340 119.914 -0.258 0.000 2.295 75 V HA -0.234 3.888 4.120 0.003 0.000 0.246 75 V C 2.143 178.205 176.094 -0.053 0.000 1.049 75 V CA 2.270 64.450 62.300 -0.200 0.000 1.024 75 V CB -0.825 30.847 31.823 -0.251 0.000 0.648 75 V HN 0.483 nan 8.190 nan 0.000 0.447 76 D N 0.069 120.470 120.400 0.003 0.000 2.182 76 D HA -0.158 4.484 4.640 0.003 0.000 0.201 76 D C 2.029 178.336 176.300 0.011 0.000 0.986 76 D CA 1.169 55.186 54.000 0.029 0.000 0.847 76 D CB -0.165 40.670 40.800 0.059 0.000 0.942 76 D HN 0.565 nan 8.370 nan 0.000 0.467 77 E N -0.636 119.563 120.200 -0.002 0.000 2.489 77 E HA 0.213 4.565 4.350 0.003 0.000 0.193 77 E C 1.070 177.658 176.600 -0.019 0.000 1.057 77 E CA 0.230 56.626 56.400 -0.007 0.000 0.866 77 E CB 0.355 30.050 29.700 -0.008 0.000 0.916 77 E HN 0.248 nan 8.360 nan 0.000 0.500 78 G N 2.023 110.807 108.800 -0.027 0.000 2.153 78 G HA2 -0.359 3.603 3.960 0.003 0.000 0.252 78 G HA3 -0.359 3.603 3.960 0.003 0.000 0.252 78 G C 0.899 175.777 174.900 -0.036 0.000 0.994 78 G CA 0.505 45.589 45.100 -0.028 0.000 0.698 78 G HN 0.282 nan 8.290 nan 0.000 0.521 79 R N -1.198 119.271 120.500 -0.052 0.000 2.254 79 R HA 0.394 4.736 4.340 0.003 0.000 0.195 79 R C 0.467 176.731 176.300 -0.060 0.000 0.957 79 R CA 0.949 57.019 56.100 -0.051 0.000 1.024 79 R CB 0.717 30.986 30.300 -0.053 0.000 0.952 79 R HN 0.356 nan 8.270 nan 0.000 0.484 80 V N 0.537 120.394 119.914 -0.094 0.000 2.971 80 V HA 0.247 4.368 4.120 0.003 0.000 0.309 80 V C -0.150 175.878 176.094 -0.109 0.000 1.130 80 V CA -0.972 61.266 62.300 -0.104 0.000 0.964 80 V CB 2.228 33.935 31.823 -0.193 0.000 1.029 80 V HN 0.222 nan 8.190 nan 0.000 0.427 81 T N 0.515 115.040 114.554 -0.049 0.000 2.940 81 T HA 0.638 4.990 4.350 0.003 0.000 0.288 81 T C 0.854 175.570 174.700 0.027 0.000 1.033 81 T CA -0.686 61.402 62.100 -0.021 0.000 1.033 81 T CB 1.459 70.331 68.868 0.007 0.000 1.079 81 T HN 0.361 nan 8.240 nan 0.000 0.496 82 L N 0.949 122.207 121.223 0.059 0.000 2.201 82 L HA -0.051 4.291 4.340 0.003 0.000 0.212 82 L C 2.845 179.791 176.870 0.126 0.000 1.105 82 L CA 0.987 55.913 54.840 0.143 0.000 0.775 82 L CB -0.388 41.765 42.059 0.156 0.000 0.913 82 L HN 0.786 nan 8.230 nan 0.000 0.440 83 Q N 1.168 121.017 119.800 0.083 0.000 2.356 83 Q HA 0.001 4.343 4.340 0.003 0.000 0.205 83 Q C 0.343 176.376 176.000 0.056 0.000 0.901 83 Q CA -0.090 55.753 55.803 0.066 0.000 0.938 83 Q CB -0.158 28.609 28.738 0.049 0.000 1.081 83 Q HN 0.624 nan 8.270 nan 0.000 0.517 84 E N 1.925 122.159 120.200 0.057 0.000 2.418 84 E HA 0.094 4.446 4.350 0.003 0.000 0.261 84 E C -0.579 176.052 176.600 0.051 0.000 1.070 84 E CA -0.355 56.073 56.400 0.045 0.000 0.931 84 E CB 0.622 30.347 29.700 0.041 0.000 0.954 84 E HN -0.010 nan 8.360 nan 0.000 0.439 85 R N 2.619 123.139 120.500 0.033 0.000 2.254 85 R HA 0.328 4.670 4.340 0.003 0.000 0.318 85 R C -0.300 176.025 176.300 0.041 0.000 1.031 85 R CA -0.485 55.631 56.100 0.027 0.000 0.905 85 R CB 0.517 30.814 30.300 -0.005 0.000 1.050 85 R HN 0.537 nan 8.270 nan 0.000 0.456 86 L N 2.012 123.276 121.223 0.069 0.000 2.322 86 L HA 0.402 4.744 4.340 0.003 0.000 0.279 86 L C 0.356 177.287 176.870 0.102 0.000 1.036 86 L CA -0.633 54.256 54.840 0.081 0.000 0.807 86 L CB 1.907 44.020 42.059 0.090 0.000 1.226 86 L HN 0.457 nan 8.230 nan 0.000 0.433 87 T N 3.068 117.668 114.554 0.077 0.000 2.795 87 T HA 0.279 4.631 4.350 0.003 0.000 0.282 87 T C 0.140 174.898 174.700 0.098 0.000 0.980 87 T CA -0.355 61.792 62.100 0.079 0.000 1.012 87 T CB 1.259 70.150 68.868 0.039 0.000 0.936 87 T HN 0.506 nan 8.240 nan 0.000 0.457 88 M N 5.003 124.690 119.600 0.144 0.000 3.237 88 M HA 0.187 4.669 4.480 0.003 0.000 0.266 88 M C 0.203 176.537 176.300 0.056 0.000 1.456 88 M CA -0.341 55.018 55.300 0.099 0.000 1.593 88 M CB -0.350 32.333 32.600 0.138 0.000 1.129 88 M HN 0.411 nan 8.290 nan 0.000 0.547 89 R N 3.064 123.585 120.500 0.034 0.000 2.694 89 R HA 0.122 4.463 4.340 0.003 0.000 0.268 89 R C -1.792 174.515 176.300 0.011 0.000 1.061 89 R CA -1.349 54.763 56.100 0.020 0.000 1.133 89 R CB -0.200 30.108 30.300 0.013 0.000 1.020 89 R HN 0.374 nan 8.270 nan 0.000 0.475 90 P HA -0.218 nan 4.420 nan 0.000 0.217 90 P C 0.532 177.829 177.300 -0.004 0.000 1.148 90 P CA 1.441 64.543 63.100 0.003 0.000 0.828 90 P CB 0.068 31.771 31.700 0.004 0.000 0.783 91 D N -0.975 119.423 120.400 -0.003 0.000 2.348 91 D HA -0.084 4.558 4.640 0.003 0.000 0.216 91 D C 1.507 177.801 176.300 -0.010 0.000 0.970 91 D CA 0.784 54.781 54.000 -0.006 0.000 0.889 91 D CB -0.687 40.110 40.800 -0.004 0.000 0.912 91 D HN 0.259 nan 8.370 nan 0.000 0.524 92 L N -0.130 121.087 121.223 -0.011 0.000 2.590 92 L HA 0.276 4.618 4.340 0.003 0.000 0.227 92 L C 1.077 177.928 176.870 -0.032 0.000 1.099 92 L CA -0.206 54.623 54.840 -0.018 0.000 0.872 92 L CB 0.258 42.309 42.059 -0.014 0.000 1.088 92 L HN -0.160 nan 8.230 nan 0.000 0.479 93 I N 0.970 121.520 120.570 -0.033 0.000 2.588 93 I HA 0.250 4.422 4.170 0.003 0.000 0.283 93 I C 0.386 176.470 176.117 -0.056 0.000 1.119 93 I CA 0.090 61.358 61.300 -0.053 0.000 1.419 93 I CB 0.865 38.837 38.000 -0.047 0.000 1.394 93 I HN 0.024 nan 8.210 nan 0.000 0.562 94 A N 8.501 131.275 122.820 -0.076 0.000 2.556 94 A HA 0.863 5.185 4.320 0.003 0.000 0.294 94 A C -2.647 174.882 177.584 -0.091 0.000 1.091 94 A CA -1.276 50.721 52.037 -0.065 0.000 0.704 94 A CB 1.754 20.723 19.000 -0.051 0.000 1.300 94 A HN 0.453 nan 8.150 nan 0.000 0.406 95 P HA 0.460 nan 4.420 nan 0.000 0.328 95 P C -0.377 176.890 177.300 -0.055 0.000 1.305 95 P CA 0.215 63.273 63.100 -0.071 0.000 0.745 95 P CB 0.377 32.057 31.700 -0.034 0.000 1.462 96 E N -2.665 117.518 120.200 -0.028 0.000 3.335 96 E HA -0.226 4.126 4.350 0.003 0.000 0.245 96 E C 0.259 176.848 176.600 -0.020 0.000 1.424 96 E CA 1.184 57.580 56.400 -0.007 0.000 2.044 96 E CB -2.132 27.569 29.700 0.002 0.000 2.060 96 E HN 0.736 nan 8.360 nan 0.000 0.514 97 A N 0.859 123.671 122.820 -0.012 0.000 2.531 97 A HA 0.456 4.778 4.320 0.003 0.000 0.236 97 A C 0.812 178.371 177.584 -0.042 0.000 1.062 97 A CA 1.568 53.598 52.037 -0.011 0.000 0.760 97 A CB -0.030 18.965 19.000 -0.009 0.000 0.995 97 A HN 1.538 nan 8.150 nan 0.000 0.501 98 G N 0.160 108.943 108.800 -0.029 0.000 2.335 98 G HA2 0.370 4.332 3.960 0.003 0.000 0.592 98 G HA3 0.370 4.332 3.960 0.003 0.000 0.592 98 G C 0.128 174.996 174.900 -0.052 0.000 1.442 98 G CA 0.510 45.574 45.100 -0.060 0.000 0.976 98 G HN 1.790 nan 8.290 nan 0.000 0.652 99 T N -1.076 113.458 114.554 -0.034 0.000 2.990 99 T HA 0.241 4.593 4.350 0.003 0.000 0.249 99 T C 2.421 177.093 174.700 -0.047 0.000 1.039 99 T CA 0.965 63.106 62.100 0.068 0.000 1.036 99 T CB -0.050 68.870 68.868 0.086 0.000 0.994 99 T HN 0.467 nan 8.240 nan 0.000 0.489 100 L N 1.747 122.865 121.223 -0.175 0.000 2.131 100 L HA -0.128 4.214 4.340 0.003 0.000 0.210 100 L C 3.145 179.894 176.870 -0.203 0.000 1.092 100 L CA 1.712 56.405 54.840 -0.246 0.000 0.759 100 L CB -0.767 41.076 42.059 -0.359 0.000 0.903 100 L HN 0.499 nan 8.230 nan 0.000 0.435 101 Q N -0.492 119.121 119.800 -0.311 0.000 2.297 101 Q HA -0.236 4.106 4.340 0.003 0.000 0.208 101 Q C 1.533 177.346 176.000 -0.311 0.000 0.981 101 Q CA 1.761 57.352 55.803 -0.354 0.000 0.876 101 Q CB -0.505 27.940 28.738 -0.489 0.000 0.921 101 Q HN 0.482 nan 8.270 nan 0.000 0.446 102 Y N 1.104 121.397 120.300 -0.012 0.000 2.511 102 Y HA 0.148 4.699 4.550 0.002 0.000 0.279 102 Y C 1.076 176.988 175.900 0.021 0.000 1.157 102 Y CA -0.033 58.069 58.100 0.004 0.000 1.300 102 Y CB 0.105 38.566 38.460 0.002 0.000 1.052 102 Y HN 0.083 nan 8.280 nan 0.000 0.529 103 Q N 0.921 120.801 119.800 0.134 0.000 2.318 103 Q HA 0.130 4.472 4.340 0.003 0.000 0.222 103 Q C 0.164 176.229 176.000 0.108 0.000 1.003 103 Q CA -0.370 55.517 55.803 0.139 0.000 0.936 103 Q CB 0.709 29.569 28.738 0.202 0.000 1.204 103 Q HN 0.046 nan 8.270 nan 0.000 0.524 104 K N 1.566 122.029 120.400 0.105 0.000 2.350 104 K HA 0.267 4.589 4.320 0.003 0.000 0.279 104 K C -2.268 174.376 176.600 0.074 0.000 1.027 104 K CA -1.758 54.572 56.287 0.073 0.000 0.969 104 K CB -0.570 31.962 32.500 0.054 0.000 0.954 104 K HN 0.304 nan 8.250 nan 0.000 0.474 105 P HA -0.038 nan 4.420 nan 0.000 0.264 105 P C -0.073 177.253 177.300 0.045 0.000 1.183 105 P CA 0.466 63.592 63.100 0.044 0.000 0.763 105 P CB 0.337 32.054 31.700 0.027 0.000 0.807 106 N N -1.538 117.193 118.700 0.051 0.000 2.909 106 N HA -0.139 4.603 4.740 0.003 0.000 0.242 106 N C -0.174 175.353 175.510 0.030 0.000 0.975 106 N CA 1.301 54.374 53.050 0.039 0.000 0.921 106 N CB -1.858 36.641 38.487 0.020 0.000 1.112 106 N HN 0.606 nan 8.380 nan 0.000 0.581 107 S N 0.012 115.745 115.700 0.054 0.000 2.584 107 S HA 0.386 4.857 4.470 0.003 0.000 0.270 107 S C 0.255 174.800 174.600 -0.092 0.000 1.346 107 S CA -0.202 57.986 58.200 -0.020 0.000 1.018 107 S CB 1.807 65.027 63.200 0.035 0.000 0.899 107 S HN 0.208 nan 8.310 nan 0.000 0.542 108 Q N 0.545 120.094 119.800 -0.418 0.000 2.387 108 Q HA 0.597 4.939 4.340 0.003 0.000 0.273 108 Q C -1.745 173.716 176.000 -0.899 0.000 1.089 108 Q CA -0.639 54.931 55.803 -0.387 0.000 0.824 108 Q CB 1.938 30.564 28.738 -0.186 0.000 1.367 108 Q HN 0.797 nan 8.270 nan 0.000 0.443 109 Y N -0.720 119.581 120.300 0.001 0.000 2.534 109 Y HA 0.536 5.088 4.550 0.003 0.000 0.345 109 Y C -0.304 175.599 175.900 0.005 0.000 1.031 109 Y CA -1.199 56.901 58.100 0.000 0.000 1.022 109 Y CB 1.671 40.124 38.460 -0.010 0.000 1.292 109 Y HN 0.728 nan 8.280 nan 0.000 0.459 110 A N 1.121 124.016 122.820 0.125 0.000 2.511 110 A HA 0.455 4.777 4.320 0.003 0.000 0.242 110 A C 1.338 178.982 177.584 0.100 0.000 1.069 110 A CA 0.371 52.465 52.037 0.095 0.000 0.763 110 A CB -0.052 18.997 19.000 0.081 0.000 1.001 110 A HN 1.145 nan 8.150 nan 0.000 0.498 111 A N 2.192 125.075 122.820 0.105 0.000 1.917 111 A HA -0.147 4.174 4.320 0.003 0.000 0.219 111 A C 1.969 179.556 177.584 0.006 0.000 1.182 111 A CA 2.014 54.116 52.037 0.109 0.000 0.633 111 A CB -0.634 18.520 19.000 0.257 0.000 0.819 111 A HN 1.371 nan 8.150 nan 0.000 0.448 112 L N 0.067 121.349 121.223 0.099 0.000 2.046 112 L HA -0.150 4.192 4.340 0.003 0.000 0.208 112 L C 2.312 179.163 176.870 -0.032 0.000 1.077 112 L CA 2.718 57.590 54.840 0.053 0.000 0.747 112 L CB -0.635 41.524 42.059 0.166 0.000 0.896 112 L HN 0.627 nan 8.230 nan 0.000 0.432 113 E N -0.855 119.353 120.200 0.013 0.000 2.077 113 E HA -0.199 4.153 4.350 0.003 0.000 0.193 113 E C 2.007 178.573 176.600 -0.057 0.000 0.989 113 E CA 1.866 58.273 56.400 0.011 0.000 0.800 113 E CB -0.051 29.693 29.700 0.073 0.000 0.746 113 E HN 0.414 nan 8.360 nan 0.000 0.452 114 V N 1.403 121.265 119.914 -0.086 0.000 2.295 114 V HA -0.264 3.858 4.120 0.003 0.000 0.246 114 V C 2.559 178.513 176.094 -0.233 0.000 1.049 114 V CA 1.880 64.088 62.300 -0.152 0.000 1.024 114 V CB -0.931 30.818 31.823 -0.124 0.000 0.648 114 V HN 0.457 nan 8.190 nan 0.000 0.447 115 A N -0.185 122.398 122.820 -0.395 0.000 1.908 115 A HA -0.298 4.023 4.320 0.003 0.000 0.218 115 A C 2.284 179.722 177.584 -0.243 0.000 1.181 115 A CA 2.133 53.853 52.037 -0.528 0.000 0.627 115 A CB -0.564 17.733 19.000 -1.173 0.000 0.818 115 A HN 0.672 nan 8.150 nan 0.000 0.445 116 E N -0.060 120.055 120.200 -0.141 0.000 2.058 116 E HA -0.185 4.167 4.350 0.003 0.000 0.194 116 E C 1.886 178.453 176.600 -0.056 0.000 0.997 116 E CA 1.318 57.691 56.400 -0.045 0.000 0.801 116 E CB -0.269 29.430 29.700 -0.001 0.000 0.746 116 E HN 0.615 nan 8.360 nan 0.000 0.450 117 L N 0.561 121.736 121.223 -0.079 0.000 2.131 117 L HA -0.163 4.179 4.340 0.003 0.000 0.210 117 L C 2.835 179.660 176.870 -0.076 0.000 1.092 117 L CA 1.193 55.988 54.840 -0.075 0.000 0.759 117 L CB -0.439 41.562 42.059 -0.098 0.000 0.903 117 L HN 0.395 nan 8.230 nan 0.000 0.435 118 M N -0.318 119.226 119.600 -0.093 0.000 2.106 118 M HA -0.277 4.205 4.480 0.003 0.000 0.259 118 M C 2.026 178.299 176.300 -0.044 0.000 1.068 118 M CA 1.978 57.233 55.300 -0.075 0.000 1.100 118 M CB 0.079 32.623 32.600 -0.093 0.000 1.351 118 M HN 0.134 nan 8.290 nan 0.000 0.404 119 I N -0.266 120.281 120.570 -0.038 0.000 2.512 119 I HA -0.115 4.057 4.170 0.003 0.000 0.247 119 I C 2.631 178.718 176.117 -0.050 0.000 1.094 119 I CA 1.737 63.021 61.300 -0.027 0.000 1.427 119 I CB -1.571 36.430 38.000 0.002 0.000 1.149 119 I HN 0.451 nan 8.210 nan 0.000 0.438 120 T N 0.538 115.065 114.554 -0.044 0.000 2.777 120 T HA -0.101 4.251 4.350 0.003 0.000 0.266 120 T C 1.556 176.230 174.700 -0.043 0.000 1.040 120 T CA 1.337 63.409 62.100 -0.047 0.000 1.141 120 T CB -0.586 68.264 68.868 -0.030 0.000 0.868 120 T HN 0.492 nan 8.240 nan 0.000 0.444 121 I N -3.067 117.482 120.570 -0.035 0.000 4.081 121 I HA 0.576 4.748 4.170 0.003 0.000 0.333 121 I C 0.865 176.965 176.117 -0.028 0.000 1.413 121 I CA -0.360 60.925 61.300 -0.026 0.000 1.110 121 I CB 0.377 38.367 38.000 -0.016 0.000 1.082 121 I HN 0.195 nan 8.210 nan 0.000 0.402 122 S N 1.963 117.642 115.700 -0.034 0.000 3.586 122 S HA -0.196 4.276 4.470 0.003 0.000 0.309 122 S C 0.312 174.891 174.600 -0.035 0.000 1.195 122 S CA 0.901 59.083 58.200 -0.029 0.000 0.895 122 S CB -1.730 61.458 63.200 -0.020 0.000 0.983 122 S HN 0.827 nan 8.310 nan 0.000 0.563 123 D N 1.211 121.581 120.400 -0.050 0.000 2.412 123 D HA 0.080 4.722 4.640 0.003 0.000 0.257 123 D C 1.316 177.574 176.300 -0.070 0.000 1.217 123 D CA 0.103 54.061 54.000 -0.069 0.000 0.897 123 D CB 0.283 41.028 40.800 -0.092 0.000 1.132 123 D HN 0.418 nan 8.370 nan 0.000 0.493 124 N N 2.423 121.083 118.700 -0.067 0.000 2.216 124 N HA -0.107 4.635 4.740 0.003 0.000 0.183 124 N C 1.511 176.981 175.510 -0.067 0.000 1.017 124 N CA 0.894 53.911 53.050 -0.055 0.000 0.861 124 N CB -0.051 38.408 38.487 -0.046 0.000 0.986 124 N HN 0.439 nan 8.380 nan 0.000 0.428 125 T N 1.520 116.017 114.554 -0.095 0.000 2.684 125 T HA -0.088 4.264 4.350 0.003 0.000 0.267 125 T C 2.049 176.688 174.700 -0.101 0.000 1.036 125 T CA 1.437 63.476 62.100 -0.101 0.000 1.148 125 T CB -0.325 68.461 68.868 -0.137 0.000 0.863 125 T HN 0.319 nan 8.240 nan 0.000 0.436 126 A N 1.395 124.141 122.820 -0.123 0.000 1.883 126 A HA -0.167 4.154 4.320 0.003 0.000 0.217 126 A C 2.566 180.092 177.584 -0.097 0.000 1.186 126 A CA 2.283 54.243 52.037 -0.129 0.000 0.624 126 A CB -1.372 17.541 19.000 -0.145 0.000 0.822 126 A HN 0.498 nan 8.150 nan 0.000 0.444 127 T N 0.849 115.358 114.554 -0.074 0.000 2.684 127 T HA -0.160 4.192 4.350 0.003 0.000 0.267 127 T C 1.817 176.498 174.700 -0.031 0.000 1.036 127 T CA 1.552 63.625 62.100 -0.045 0.000 1.148 127 T CB -0.471 68.384 68.868 -0.022 0.000 0.863 127 T HN 0.515 nan 8.240 nan 0.000 0.436 128 N N 1.017 119.698 118.700 -0.033 0.000 2.166 128 N HA 0.022 4.763 4.740 0.003 0.000 0.186 128 N C 1.852 177.349 175.510 -0.022 0.000 1.019 128 N CA 1.042 54.079 53.050 -0.022 0.000 0.856 128 N CB -0.381 38.091 38.487 -0.025 0.000 0.993 128 N HN 0.437 nan 8.380 nan 0.000 0.426 129 M N 0.105 119.685 119.600 -0.034 0.000 2.086 129 M HA -0.084 4.398 4.480 0.003 0.000 0.261 129 M C 1.697 177.988 176.300 -0.015 0.000 1.067 129 M CA 1.086 56.372 55.300 -0.023 0.000 1.116 129 M CB -0.139 32.442 32.600 -0.032 0.000 1.348 129 M HN 0.030 nan 8.290 nan 0.000 0.407 130 I N 0.466 121.014 120.570 -0.036 0.000 2.179 130 I HA -0.254 3.918 4.170 0.003 0.000 0.242 130 I C 2.369 178.499 176.117 0.023 0.000 1.088 130 I CA 1.784 63.074 61.300 -0.016 0.000 1.357 130 I CB -1.069 36.884 38.000 -0.079 0.000 1.051 130 I HN 0.324 nan 8.210 nan 0.000 0.409 131 I N 0.672 121.249 120.570 0.011 0.000 2.163 131 I HA -0.346 3.825 4.170 0.003 0.000 0.243 131 I C 2.506 178.621 176.117 -0.003 0.000 1.085 131 I CA 1.779 63.084 61.300 0.009 0.000 1.347 131 I CB -0.485 37.519 38.000 0.007 0.000 1.044 131 I HN 0.335 nan 8.210 nan 0.000 0.408 132 D N 0.935 121.333 120.400 -0.002 0.000 2.097 132 D HA -0.263 4.379 4.640 0.003 0.000 0.195 132 D C 2.254 178.555 176.300 0.001 0.000 0.989 132 D CA 1.419 55.416 54.000 -0.005 0.000 0.827 132 D CB 0.062 40.860 40.800 -0.003 0.000 0.966 132 D HN 0.059 nan 8.370 nan 0.000 0.456 133 R N 0.622 121.132 120.500 0.016 0.000 2.127 133 R HA -0.034 4.308 4.340 0.003 0.000 0.238 133 R C 2.161 178.473 176.300 0.021 0.000 1.134 133 R CA 0.922 57.039 56.100 0.028 0.000 0.975 133 R CB -0.655 29.681 30.300 0.059 0.000 0.865 133 R HN 0.282 nan 8.270 nan 0.000 0.447 134 L N -1.001 120.233 121.223 0.019 0.000 2.612 134 L HA 0.277 4.619 4.340 0.003 0.000 0.230 134 L C 0.940 177.785 176.870 -0.041 0.000 1.140 134 L CA 0.474 55.312 54.840 -0.005 0.000 0.896 134 L CB 0.121 42.186 42.059 0.011 0.000 1.065 134 L HN 0.590 nan 8.230 nan 0.000 0.447 135 G N -0.605 108.173 108.800 -0.036 0.000 2.163 135 G HA2 -0.019 3.943 3.960 0.003 0.000 0.213 135 G HA3 -0.019 3.943 3.960 0.003 0.000 0.213 135 G C 0.524 175.390 174.900 -0.057 0.000 0.991 135 G CA -0.205 44.865 45.100 -0.048 0.000 0.653 135 G HN 0.811 nan 8.290 nan 0.000 0.518 136 G N -1.577 107.191 108.800 -0.053 0.000 2.661 136 G HA2 0.411 4.373 3.960 0.003 0.000 0.685 136 G HA3 0.411 4.373 3.960 0.003 0.000 0.685 136 G C 1.006 175.859 174.900 -0.080 0.000 1.298 136 G CA 0.792 45.860 45.100 -0.053 0.000 0.855 136 G HN 1.840 nan 8.290 nan 0.000 0.560 137 A N -0.087 122.695 122.820 -0.063 0.000 1.908 137 A HA 0.267 4.589 4.320 0.003 0.000 0.218 137 A C 2.986 180.498 177.584 -0.120 0.000 1.181 137 A CA 3.670 55.663 52.037 -0.073 0.000 0.627 137 A CB -0.981 18.001 19.000 -0.031 0.000 0.818 137 A HN 2.515 nan 8.150 nan 0.000 0.445 138 A N -0.420 122.341 122.820 -0.099 0.000 1.933 138 A HA -0.143 4.178 4.320 0.003 0.000 0.218 138 A C 1.974 179.461 177.584 -0.162 0.000 1.175 138 A CA 2.160 54.131 52.037 -0.109 0.000 0.628 138 A CB -0.463 18.490 19.000 -0.077 0.000 0.814 138 A HN 0.570 nan 8.150 nan 0.000 0.444 139 E N 0.350 120.449 120.200 -0.168 0.000 2.051 139 E HA -0.126 4.226 4.350 0.003 0.000 0.192 139 E C 1.849 178.251 176.600 -0.329 0.000 0.991 139 E CA 1.322 57.600 56.400 -0.204 0.000 0.799 139 E CB -0.412 29.193 29.700 -0.158 0.000 0.748 139 E HN 0.588 nan 8.360 nan 0.000 0.449 140 L N 0.537 121.524 121.223 -0.394 0.000 2.046 140 L HA -0.184 4.157 4.340 0.003 0.000 0.208 140 L C 2.168 178.377 176.870 -1.100 0.000 1.077 140 L CA 1.232 55.627 54.840 -0.742 0.000 0.747 140 L CB -0.719 40.966 42.059 -0.624 0.000 0.896 140 L HN 0.199 nan 8.230 nan 0.000 0.432 141 N N 0.207 118.530 118.700 -0.628 0.000 2.104 141 N HA -0.218 4.524 4.740 0.003 0.000 0.190 141 N C 1.880 177.219 175.510 -0.284 0.000 1.024 141 N CA 1.303 54.126 53.050 -0.378 0.000 0.853 141 N CB -0.290 38.122 38.487 -0.126 0.000 1.008 141 N HN 0.457 nan 8.380 nan 0.000 0.424 142 Q N 0.221 119.851 119.800 -0.282 0.000 2.124 142 Q HA -0.188 4.153 4.340 0.003 0.000 0.202 142 Q C 2.032 177.860 176.000 -0.286 0.000 0.977 142 Q CA 1.306 56.978 55.803 -0.219 0.000 0.850 142 Q CB -0.104 28.520 28.738 -0.191 0.000 0.901 142 Q HN 0.318 nan 8.270 nan 0.000 0.429 143 Q N 0.199 119.721 119.800 -0.464 0.000 2.084 143 Q HA -0.163 4.179 4.340 0.003 0.000 0.202 143 Q C 1.530 177.225 176.000 -0.508 0.000 0.978 143 Q CA 1.566 56.986 55.803 -0.638 0.000 0.844 143 Q CB -0.139 28.093 28.738 -0.844 0.000 0.898 143 Q HN 0.285 nan 8.270 nan 0.000 0.426 144 F N 0.539 120.310 119.950 -0.300 0.000 2.134 144 F HA -0.161 4.368 4.527 0.003 0.000 0.299 144 F C 2.323 178.123 175.800 -0.000 0.000 1.097 144 F CA 1.098 59.071 58.000 -0.046 0.000 1.264 144 F CB -0.992 38.018 39.000 0.017 0.000 1.001 144 F HN 0.205 nan 8.300 nan 0.000 0.479 145 Q N 0.213 120.083 119.800 0.116 0.000 2.079 145 Q HA -0.201 4.141 4.340 0.003 0.000 0.200 145 Q C 2.210 178.236 176.000 0.044 0.000 0.974 145 Q CA 1.438 57.282 55.803 0.068 0.000 0.840 145 Q CB -0.617 28.128 28.738 0.013 0.000 0.898 145 Q HN 0.377 nan 8.270 nan 0.000 0.430 146 E N -0.141 120.034 120.200 -0.043 0.000 2.153 146 E HA -0.162 4.189 4.350 0.003 0.000 0.194 146 E C 1.229 177.875 176.600 0.076 0.000 0.988 146 E CA 0.907 57.277 56.400 -0.051 0.000 0.811 146 E CB -0.145 29.447 29.700 -0.179 0.000 0.746 146 E HN 0.340 nan 8.360 nan 0.000 0.466 147 W N -0.044 121.283 121.300 0.046 0.000 3.077 147 W HA 0.293 4.954 4.660 0.003 0.000 0.245 147 W C 1.196 177.722 176.519 0.011 0.000 1.316 147 W CA 1.180 58.544 57.345 0.032 0.000 1.537 147 W CB -0.435 29.053 29.460 0.048 0.000 1.131 147 W HN 0.350 nan 8.180 nan 0.000 0.695 148 G N 0.316 109.243 108.800 0.211 0.000 2.132 148 G HA2 -0.276 3.686 3.960 0.003 0.000 0.234 148 G HA3 -0.276 3.686 3.960 0.003 0.000 0.234 148 G C 0.035 174.990 174.900 0.092 0.000 0.989 148 G CA -0.253 44.915 45.100 0.113 0.000 0.676 148 G HN 0.169 nan 8.290 nan 0.000 0.522 149 L N 0.534 121.838 121.223 0.136 0.000 2.389 149 L HA 0.400 4.742 4.340 0.003 0.000 0.265 149 L C 1.433 178.352 176.870 0.081 0.000 1.167 149 L CA -0.385 54.506 54.840 0.085 0.000 1.045 149 L CB 0.475 42.583 42.059 0.082 0.000 1.351 149 L HN 0.190 nan 8.230 nan 0.000 0.419 150 E N 0.705 120.936 120.200 0.051 0.000 2.274 150 E HA -0.083 4.269 4.350 0.003 0.000 0.194 150 E C 0.997 177.626 176.600 0.049 0.000 0.996 150 E CA 0.606 57.035 56.400 0.049 0.000 0.840 150 E CB 0.296 30.014 29.700 0.030 0.000 0.772 150 E HN 0.549 nan 8.360 nan 0.000 0.491 151 N N 0.014 118.740 118.700 0.043 0.000 2.214 151 N HA 0.038 4.780 4.740 0.003 0.000 0.214 151 N C -0.866 174.677 175.510 0.054 0.000 1.132 151 N CA 0.272 53.350 53.050 0.047 0.000 0.856 151 N CB 1.276 39.790 38.487 0.046 0.000 1.020 151 N HN -0.104 nan 8.380 nan 0.000 0.509 152 T N 1.013 115.602 114.554 0.059 0.000 2.770 152 T HA 0.472 4.824 4.350 0.003 0.000 0.297 152 T C -0.191 174.614 174.700 0.174 0.000 0.997 152 T CA -0.312 61.808 62.100 0.033 0.000 0.949 152 T CB 1.596 70.388 68.868 -0.126 0.000 0.941 152 T HN -0.275 nan 8.240 nan 0.000 0.457 153 V N 5.000 125.008 119.914 0.158 0.000 2.668 153 V HA 0.437 4.558 4.120 0.003 0.000 0.304 153 V C -0.396 175.792 176.094 0.156 0.000 1.071 153 V CA -0.926 61.482 62.300 0.179 0.000 0.894 153 V CB 2.057 33.941 31.823 0.102 0.000 1.008 153 V HN 0.813 nan 8.190 nan 0.000 0.425 154 I N 4.408 125.081 120.570 0.172 0.000 2.301 154 I HA 0.345 4.517 4.170 0.003 0.000 0.292 154 I C 0.857 177.011 176.117 0.062 0.000 1.046 154 I CA -0.088 61.282 61.300 0.117 0.000 1.282 154 I CB 0.755 38.827 38.000 0.121 0.000 1.409 154 I HN 0.608 nan 8.210 nan 0.000 0.484 155 N N 4.459 123.190 118.700 0.051 0.000 2.368 155 N HA 0.150 4.892 4.740 0.003 0.000 0.178 155 N C 0.008 175.533 175.510 0.024 0.000 1.076 155 N CA 0.438 53.508 53.050 0.032 0.000 0.889 155 N CB 0.411 38.918 38.487 0.032 0.000 1.040 155 N HN 0.571 nan 8.380 nan 0.000 0.463 156 N N 0.074 118.790 118.700 0.028 0.000 2.494 156 N HA 0.375 5.117 4.740 0.003 0.000 0.270 156 N C -2.832 172.690 175.510 0.021 0.000 1.285 156 N CA -0.973 52.089 53.050 0.020 0.000 0.812 156 N CB 2.388 40.887 38.487 0.020 0.000 1.557 156 N HN -0.190 nan 8.380 nan 0.000 0.487 157 P HA 0.096 nan 4.420 nan 0.000 0.271 157 P C -0.358 176.948 177.300 0.010 0.000 1.233 157 P CA -0.026 63.080 63.100 0.009 0.000 0.789 157 P CB 0.651 32.351 31.700 0.001 0.000 0.951 158 E N 2.177 122.380 120.200 0.006 0.000 2.366 158 E HA 0.079 4.431 4.350 0.003 0.000 0.266 158 E C -1.541 175.055 176.600 -0.006 0.000 1.051 158 E CA -1.514 54.888 56.400 0.003 0.000 0.884 158 E CB 0.032 29.731 29.700 -0.002 0.000 1.006 158 E HN 0.342 nan 8.360 nan 0.000 0.417 159 P HA -0.042 nan 4.420 nan 0.000 0.241 159 P C -0.126 177.185 177.300 0.018 0.000 1.191 159 P CA 0.276 63.379 63.100 0.005 0.000 0.771 159 P CB 0.182 31.885 31.700 0.004 0.000 0.929 160 D N -0.467 119.945 120.400 0.020 0.000 2.740 160 D HA -0.178 4.464 4.640 0.003 0.000 0.231 160 D C 0.909 177.230 176.300 0.035 0.000 1.194 160 D CA 0.310 54.326 54.000 0.028 0.000 0.673 160 D CB -0.778 40.041 40.800 0.032 0.000 0.995 160 D HN -0.072 nan 8.370 nan 0.000 0.411 161 M N 0.065 119.687 119.600 0.037 0.000 2.460 161 M HA -0.058 4.423 4.480 0.003 0.000 0.263 161 M C 1.830 178.165 176.300 0.058 0.000 1.071 161 M CA 1.129 56.459 55.300 0.050 0.000 1.096 161 M CB -0.374 32.260 32.600 0.058 0.000 1.408 161 M HN 0.245 nan 8.290 nan 0.000 0.463 162 K N -0.208 120.221 120.400 0.047 0.000 2.432 162 K HA 0.144 4.465 4.320 0.003 0.000 0.196 162 K C 0.953 177.582 176.600 0.048 0.000 1.038 162 K CA 0.601 56.916 56.287 0.047 0.000 0.986 162 K CB 0.030 32.551 32.500 0.035 0.000 0.782 162 K HN 0.511 nan 8.250 nan 0.000 0.485 163 G N 2.014 110.843 108.800 0.048 0.000 2.149 163 G HA2 -0.272 3.690 3.960 0.003 0.000 0.235 163 G HA3 -0.272 3.690 3.960 0.003 0.000 0.235 163 G C 0.776 175.705 174.900 0.048 0.000 1.018 163 G CA 0.659 45.791 45.100 0.053 0.000 0.728 163 G HN 0.400 nan 8.290 nan 0.000 0.508 164 T N -2.245 112.334 114.554 0.042 0.000 2.951 164 T HA 0.050 4.401 4.350 0.003 0.000 0.268 164 T C 1.039 175.766 174.700 0.044 0.000 1.073 164 T CA 1.046 63.168 62.100 0.038 0.000 1.134 164 T CB 0.049 68.935 68.868 0.030 0.000 0.884 164 T HN 0.332 nan 8.240 nan 0.000 0.479 165 N N 3.017 121.748 118.700 0.051 0.000 2.518 165 N HA 0.335 5.077 4.740 0.003 0.000 0.266 165 N C 0.051 175.601 175.510 0.066 0.000 1.196 165 N CA 0.178 53.265 53.050 0.061 0.000 0.947 165 N CB 1.340 39.866 38.487 0.065 0.000 1.098 165 N HN 0.684 nan 8.380 nan 0.000 0.450 166 T N -2.511 112.085 114.554 0.071 0.000 2.916 166 T HA 0.746 5.097 4.350 0.003 0.000 0.292 166 T C 0.078 174.819 174.700 0.068 0.000 1.055 166 T CA -0.669 61.477 62.100 0.076 0.000 1.009 166 T CB 2.332 71.240 68.868 0.066 0.000 1.118 166 T HN 0.371 nan 8.240 nan 0.000 0.497 167 T N -0.204 114.402 114.554 0.087 0.000 2.626 167 T HA 0.763 5.114 4.350 0.003 0.000 0.299 167 T C -1.500 173.274 174.700 0.124 0.000 1.181 167 T CA -0.093 62.045 62.100 0.063 0.000 1.053 167 T CB 1.116 69.992 68.868 0.013 0.000 1.566 167 T HN 1.443 nan 8.240 nan 0.000 0.486 168 S N 0.052 115.803 115.700 0.086 0.000 2.588 168 S HA 0.629 5.101 4.470 0.003 0.000 0.275 168 S C -2.526 172.092 174.600 0.031 0.000 1.130 168 S CA -1.145 57.134 58.200 0.133 0.000 0.855 168 S CB 1.568 64.838 63.200 0.116 0.000 1.116 168 S HN 0.437 nan 8.310 nan 0.000 0.472 169 P HA -0.123 nan 4.420 nan 0.000 0.215 169 P C 1.641 178.928 177.300 -0.022 0.000 1.157 169 P CA 1.267 64.352 63.100 -0.026 0.000 0.874 169 P CB 0.010 31.702 31.700 -0.013 0.000 0.790 170 R N 0.177 120.623 120.500 -0.090 0.000 2.083 170 R HA -0.167 4.175 4.340 0.003 0.000 0.237 170 R C 1.763 177.942 176.300 -0.203 0.000 1.137 170 R CA 2.071 57.974 56.100 -0.328 0.000 0.951 170 R CB -1.400 28.691 30.300 -0.348 0.000 0.851 170 R HN 0.048 nan 8.270 nan 0.000 0.434 171 D N 0.051 120.393 120.400 -0.098 0.000 2.104 171 D HA -0.146 4.496 4.640 0.003 0.000 0.194 171 D C 1.925 178.196 176.300 -0.048 0.000 0.994 171 D CA 1.619 55.577 54.000 -0.069 0.000 0.830 171 D CB -0.192 40.581 40.800 -0.044 0.000 0.959 171 D HN 0.265 nan 8.370 nan 0.000 0.452 172 L N 0.355 121.573 121.223 -0.009 0.000 2.027 172 L HA -0.121 4.221 4.340 0.003 0.000 0.206 172 L C 2.492 179.448 176.870 0.143 0.000 1.074 172 L CA 1.243 56.138 54.840 0.092 0.000 0.745 172 L CB -0.441 41.680 42.059 0.104 0.000 0.898 172 L HN -0.019 nan 8.230 nan 0.000 0.433 173 A N -0.553 122.310 122.820 0.072 0.000 1.930 173 A HA -0.161 4.161 4.320 0.003 0.000 0.217 173 A C 2.358 179.997 177.584 0.093 0.000 1.175 173 A CA 2.135 54.240 52.037 0.115 0.000 0.627 173 A CB -0.825 18.326 19.000 0.252 0.000 0.815 173 A HN 0.386 nan 8.150 nan 0.000 0.443 174 T N 0.102 114.650 114.554 -0.011 0.000 2.777 174 T HA -0.108 4.244 4.350 0.003 0.000 0.266 174 T C 1.821 176.499 174.700 -0.036 0.000 1.040 174 T CA 1.425 63.493 62.100 -0.053 0.000 1.141 174 T CB -0.324 68.467 68.868 -0.127 0.000 0.868 174 T HN 0.310 nan 8.240 nan 0.000 0.444 175 L N 0.854 122.056 121.223 -0.036 0.000 2.046 175 L HA 0.048 4.390 4.340 0.003 0.000 0.208 175 L C 2.340 179.225 176.870 0.026 0.000 1.077 175 L CA 1.740 56.511 54.840 -0.115 0.000 0.747 175 L CB -0.663 41.234 42.059 -0.271 0.000 0.896 175 L HN 0.162 nan 8.230 nan 0.000 0.432 176 M N -1.085 118.647 119.600 0.220 0.000 2.159 176 M HA -0.161 4.320 4.480 0.003 0.000 0.263 176 M C 1.984 178.327 176.300 0.072 0.000 1.063 176 M CA 1.758 57.173 55.300 0.191 0.000 1.110 176 M CB -0.658 31.980 32.600 0.064 0.000 1.374 176 M HN 0.363 nan 8.290 nan 0.000 0.411 177 L N 0.193 121.457 121.223 0.069 0.000 2.012 177 L HA -0.212 4.130 4.340 0.003 0.000 0.210 177 L C 1.999 178.883 176.870 0.022 0.000 1.073 177 L CA 2.036 56.917 54.840 0.068 0.000 0.748 177 L CB -0.849 41.253 42.059 0.072 0.000 0.891 177 L HN 0.317 nan 8.230 nan 0.000 0.431 178 K N -0.651 119.735 120.400 -0.023 0.000 2.026 178 K HA -0.139 4.183 4.320 0.003 0.000 0.208 178 K C 2.043 178.612 176.600 -0.052 0.000 1.048 178 K CA 1.521 57.775 56.287 -0.056 0.000 0.929 178 K CB -0.266 32.160 32.500 -0.124 0.000 0.713 178 K HN 0.274 nan 8.250 nan 0.000 0.439 179 I N 0.939 121.477 120.570 -0.054 0.000 2.226 179 I HA -0.170 4.002 4.170 0.003 0.000 0.245 179 I C 2.509 178.615 176.117 -0.018 0.000 1.100 179 I CA 1.613 62.890 61.300 -0.038 0.000 1.374 179 I CB -1.778 36.222 38.000 -0.000 0.000 1.057 179 I HN 0.279 nan 8.210 nan 0.000 0.413 180 G N 0.470 109.269 108.800 -0.002 0.000 2.442 180 G HA2 -0.238 3.723 3.960 0.003 0.000 0.219 180 G HA3 -0.238 3.723 3.960 0.003 0.000 0.219 180 G C 1.431 176.334 174.900 0.005 0.000 1.141 180 G CA 0.285 45.386 45.100 0.002 0.000 0.763 180 G HN 0.388 nan 8.290 nan 0.000 0.554 181 Q N 0.012 119.818 119.800 0.010 0.000 2.482 181 Q HA 0.110 4.452 4.340 0.003 0.000 0.209 181 Q C 1.832 177.833 176.000 0.001 0.000 0.961 181 Q CA 0.778 56.588 55.803 0.012 0.000 0.945 181 Q CB 0.188 28.937 28.738 0.018 0.000 1.012 181 Q HN 0.628 nan 8.270 nan 0.000 0.515 182 G N 1.119 109.914 108.800 -0.009 0.000 2.141 182 G HA2 -0.237 3.725 3.960 0.003 0.000 0.231 182 G HA3 -0.237 3.725 3.960 0.003 0.000 0.231 182 G C -0.143 174.751 174.900 -0.010 0.000 0.984 182 G CA 0.091 45.184 45.100 -0.011 0.000 0.660 182 G HN 0.381 nan 8.290 nan 0.000 0.525 183 E N -0.837 119.352 120.200 -0.018 0.000 2.314 183 E HA 0.728 5.079 4.350 0.003 0.000 0.262 183 E C 1.671 178.251 176.600 -0.034 0.000 1.093 183 E CA -0.302 56.087 56.400 -0.019 0.000 0.908 183 E CB 0.988 30.672 29.700 -0.027 0.000 1.091 183 E HN 0.329 nan 8.360 nan 0.000 0.425 184 I N -2.006 118.560 120.570 -0.006 0.000 4.519 184 I HA -0.414 3.758 4.170 0.003 0.000 0.056 184 I C 0.113 176.263 176.117 0.055 0.000 0.610 184 I CA 1.242 62.554 61.300 0.020 0.000 0.951 184 I CB -1.047 36.868 38.000 -0.141 0.000 0.858 184 I HN 0.409 nan 8.210 nan 0.000 0.164 185 L N 1.442 122.675 121.223 0.017 0.000 2.330 185 L HA 0.485 4.826 4.340 0.003 0.000 0.271 185 L C 0.732 177.607 176.870 0.009 0.000 1.013 185 L CA -0.467 54.392 54.840 0.031 0.000 0.816 185 L CB 1.809 43.871 42.059 0.005 0.000 1.287 185 L HN 0.359 nan 8.230 nan 0.000 0.435 186 S N 0.870 116.579 115.700 0.015 0.000 2.580 186 S HA 0.168 4.640 4.470 0.003 0.000 0.266 186 S C -1.947 172.639 174.600 -0.023 0.000 1.354 186 S CA -0.879 57.323 58.200 0.003 0.000 1.008 186 S CB 0.656 63.864 63.200 0.013 0.000 0.898 186 S HN 0.427 nan 8.310 nan 0.000 0.555 187 P HA -0.145 nan 4.420 nan 0.000 0.215 187 P C 1.729 179.000 177.300 -0.049 0.000 1.157 187 P CA 1.268 64.349 63.100 -0.031 0.000 0.874 187 P CB -0.039 31.650 31.700 -0.018 0.000 0.790 188 R N -0.200 120.279 120.500 -0.036 0.000 2.096 188 R HA -0.108 4.234 4.340 0.003 0.000 0.240 188 R C 2.253 178.491 176.300 -0.104 0.000 1.139 188 R CA 2.357 58.433 56.100 -0.040 0.000 0.952 188 R CB -1.275 29.023 30.300 -0.002 0.000 0.854 188 R HN 0.026 nan 8.270 nan 0.000 0.436 189 S N -0.124 115.502 115.700 -0.124 0.000 2.383 189 S HA -0.080 4.392 4.470 0.003 0.000 0.227 189 S C 1.812 176.136 174.600 -0.459 0.000 1.026 189 S CA 1.187 59.193 58.200 -0.324 0.000 0.981 189 S CB -0.310 62.831 63.200 -0.098 0.000 0.818 189 S HN 0.397 nan 8.310 nan 0.000 0.472 190 R N 1.295 121.659 120.500 -0.226 0.000 2.083 190 R HA -0.149 4.193 4.340 0.003 0.000 0.237 190 R C 1.484 177.676 176.300 -0.180 0.000 1.137 190 R CA 1.907 57.901 56.100 -0.178 0.000 0.951 190 R CB -0.340 29.905 30.300 -0.092 0.000 0.851 190 R HN 0.243 nan 8.270 nan 0.000 0.434 191 D N -0.133 120.179 120.400 -0.147 0.000 2.104 191 D HA -0.196 4.446 4.640 0.003 0.000 0.194 191 D C 1.971 178.191 176.300 -0.133 0.000 0.994 191 D CA 1.249 55.183 54.000 -0.110 0.000 0.830 191 D CB -0.236 40.520 40.800 -0.073 0.000 0.959 191 D HN 0.116 nan 8.370 nan 0.000 0.452 192 R N 0.815 121.189 120.500 -0.209 0.000 2.075 192 R HA -0.023 4.318 4.340 0.003 0.000 0.232 192 R C 2.332 178.514 176.300 -0.197 0.000 1.126 192 R CA 0.795 56.789 56.100 -0.177 0.000 0.963 192 R CB -1.009 29.187 30.300 -0.174 0.000 0.858 192 R HN 0.255 nan 8.270 nan 0.000 0.435 193 L N -0.050 120.912 121.223 -0.436 0.000 2.012 193 L HA -0.135 4.206 4.340 0.003 0.000 0.210 193 L C 1.949 178.786 176.870 -0.055 0.000 1.073 193 L CA 1.654 56.385 54.840 -0.182 0.000 0.748 193 L CB -0.252 41.691 42.059 -0.194 0.000 0.891 193 L HN 0.272 nan 8.230 nan 0.000 0.431 194 L N -0.452 120.717 121.223 -0.089 0.000 2.093 194 L HA -0.191 4.151 4.340 0.003 0.000 0.208 194 L C 2.236 179.077 176.870 -0.048 0.000 1.085 194 L CA 1.391 56.191 54.840 -0.066 0.000 0.755 194 L CB -0.748 41.270 42.059 -0.068 0.000 0.904 194 L HN 0.402 nan 8.230 nan 0.000 0.435 195 D N 0.773 121.149 120.400 -0.040 0.000 2.084 195 D HA -0.204 4.438 4.640 0.003 0.000 0.194 195 D C 2.184 178.480 176.300 -0.006 0.000 0.990 195 D CA 1.432 55.421 54.000 -0.018 0.000 0.826 195 D CB 0.013 40.808 40.800 -0.009 0.000 0.971 195 D HN 0.220 nan 8.370 nan 0.000 0.453 196 I N -0.098 120.480 120.570 0.013 0.000 2.163 196 I HA -0.273 3.898 4.170 0.003 0.000 0.243 196 I C 2.338 178.445 176.117 -0.016 0.000 1.085 196 I CA 1.043 62.359 61.300 0.027 0.000 1.347 196 I CB -0.299 37.755 38.000 0.091 0.000 1.044 196 I HN 0.156 nan 8.210 nan 0.000 0.408 197 M N -0.352 119.227 119.600 -0.035 0.000 2.659 197 M HA -0.048 4.434 4.480 0.003 0.000 0.243 197 M C 1.748 177.984 176.300 -0.106 0.000 1.111 197 M CA 0.939 56.177 55.300 -0.105 0.000 1.070 197 M CB -0.141 32.380 32.600 -0.133 0.000 1.525 197 M HN 0.124 nan 8.290 nan 0.000 0.517 198 R N -0.212 120.259 120.500 -0.048 0.000 2.317 198 R HA 0.115 4.457 4.340 0.003 0.000 0.208 198 R C 0.840 177.135 176.300 -0.007 0.000 0.914 198 R CA 0.297 56.391 56.100 -0.010 0.000 1.060 198 R CB 0.316 30.612 30.300 -0.006 0.000 1.015 198 R HN 0.297 nan 8.270 nan 0.000 0.498 199 R N 0.758 121.241 120.500 -0.029 0.000 2.652 199 R HA 0.070 4.411 4.340 0.003 0.000 0.372 199 R C 0.063 176.342 176.300 -0.035 0.000 1.104 199 R CA -0.070 56.019 56.100 -0.018 0.000 1.072 199 R CB 1.057 31.352 30.300 -0.008 0.000 1.367 199 R HN 0.089 nan 8.270 nan 0.000 0.577 200 T N -2.190 112.319 114.554 -0.075 0.000 2.813 200 T HA 0.083 4.435 4.350 0.003 0.000 0.297 200 T C 1.424 176.106 174.700 -0.030 0.000 1.036 200 T CA -0.529 61.516 62.100 -0.091 0.000 1.044 200 T CB 1.576 70.314 68.868 -0.217 0.000 0.993 200 T HN 0.012 nan 8.240 nan 0.000 0.535 201 V N -1.279 118.622 119.914 -0.022 0.000 3.647 201 V HA 0.301 4.423 4.120 0.003 0.000 0.279 201 V C 0.855 176.958 176.094 0.016 0.000 1.314 201 V CA 0.426 62.727 62.300 0.001 0.000 1.125 201 V CB -1.050 30.772 31.823 -0.001 0.000 0.907 201 V HN 1.087 nan 8.190 nan 0.000 0.434 202 T N -0.664 113.905 114.554 0.026 0.000 2.963 202 T HA 0.501 4.853 4.350 0.003 0.000 0.343 202 T C -0.039 174.739 174.700 0.129 0.000 1.146 202 T CA -0.465 61.665 62.100 0.051 0.000 1.016 202 T CB 0.433 69.320 68.868 0.031 0.000 1.046 202 T HN 0.319 nan 8.240 nan 0.000 0.496 203 N N 1.595 120.348 118.700 0.088 0.000 2.291 203 N HA 0.063 4.805 4.740 0.003 0.000 0.244 203 N C 1.248 176.753 175.510 -0.008 0.000 1.216 203 N CA 0.026 53.116 53.050 0.068 0.000 0.879 203 N CB 1.190 39.713 38.487 0.060 0.000 1.167 203 N HN 0.824 nan 8.380 nan 0.000 0.515 204 T N -2.304 112.251 114.554 0.002 0.000 3.129 204 T HA 0.278 4.630 4.350 0.003 0.000 0.251 204 T C 1.402 176.086 174.700 -0.027 0.000 1.117 204 T CA 0.174 62.264 62.100 -0.016 0.000 1.034 204 T CB 0.324 69.188 68.868 -0.007 0.000 0.968 204 T HN 0.002 nan 8.240 nan 0.000 0.526 205 L N -0.556 120.644 121.223 -0.038 0.000 2.675 205 L HA 0.463 4.805 4.340 0.003 0.000 0.190 205 L C 2.244 179.073 176.870 -0.069 0.000 1.372 205 L CA -0.576 54.240 54.840 -0.039 0.000 2.736 205 L CB -0.561 41.486 42.059 -0.019 0.000 2.582 205 L HN -0.011 nan 8.230 nan 0.000 1.043 206 L N 0.457 121.621 121.223 -0.099 0.000 2.043 206 L HA -0.168 4.174 4.340 0.003 0.000 0.212 206 L C -0.510 176.277 176.870 -0.137 0.000 1.075 206 L CA 1.649 56.435 54.840 -0.090 0.000 0.752 206 L CB -1.587 40.406 42.059 -0.110 0.000 0.891 206 L HN 0.324 nan 8.230 nan 0.000 0.432 207 P HA -0.131 nan 4.420 nan 0.000 0.220 207 P C 1.288 178.504 177.300 -0.139 0.000 1.148 207 P CA 1.428 64.402 63.100 -0.211 0.000 0.803 207 P CB -0.009 31.546 31.700 -0.242 0.000 0.782 208 A N -0.239 122.516 122.820 -0.108 0.000 2.121 208 A HA 0.033 4.354 4.320 0.003 0.000 0.218 208 A C 2.165 179.696 177.584 -0.089 0.000 1.154 208 A CA 1.602 53.589 52.037 -0.083 0.000 0.679 208 A CB -1.491 17.474 19.000 -0.059 0.000 0.795 208 A HN 0.303 nan 8.150 nan 0.000 0.458 209 G N -0.983 107.764 108.800 -0.089 0.000 3.042 209 G HA2 0.402 4.364 3.960 0.003 0.000 0.212 209 G HA3 0.402 4.364 3.960 0.003 0.000 0.212 209 G C 0.404 175.189 174.900 -0.192 0.000 1.166 209 G CA -0.272 44.773 45.100 -0.091 0.000 0.767 209 G HN 0.372 nan 8.290 nan 0.000 0.546 210 L N 0.651 121.701 121.223 -0.288 0.000 2.379 210 L HA 0.592 4.933 4.340 0.003 0.000 0.269 210 L C 1.173 177.626 176.870 -0.695 0.000 1.084 210 L CA -1.027 53.425 54.840 -0.645 0.000 0.802 210 L CB 1.208 43.027 42.059 -0.399 0.000 1.175 210 L HN 0.077 nan 8.230 nan 0.000 0.448 211 G N 0.476 108.539 108.800 -1.227 0.000 2.606 211 G HA2 0.157 4.119 3.960 0.003 0.000 0.252 211 G HA3 0.157 4.119 3.960 0.003 0.000 0.252 211 G C -0.485 174.289 174.900 -0.210 0.000 1.206 211 G CA -0.515 44.298 45.100 -0.477 0.000 0.861 211 G HN 0.620 nan 8.290 nan 0.000 0.561 212 K N -0.294 120.060 120.400 -0.076 0.000 2.448 212 K HA 0.386 4.708 4.320 0.003 0.000 0.278 212 K C 1.340 177.943 176.600 0.005 0.000 1.009 212 K CA 1.054 57.319 56.287 -0.037 0.000 0.995 212 K CB 0.201 32.691 32.500 -0.017 0.000 0.917 212 K HN 1.028 nan 8.250 nan 0.000 0.481 213 G N 1.889 110.690 108.800 0.001 0.000 2.258 213 G HA2 -0.282 3.680 3.960 0.003 0.000 0.233 213 G HA3 -0.282 3.680 3.960 0.003 0.000 0.233 213 G C 0.110 175.033 174.900 0.039 0.000 1.006 213 G CA 0.002 45.117 45.100 0.025 0.000 0.620 213 G HN 0.921 nan 8.290 nan 0.000 0.511 214 A N 0.704 123.552 122.820 0.046 0.000 2.407 214 A HA 0.695 5.016 4.320 0.003 0.000 0.248 214 A C 0.817 178.406 177.584 0.007 0.000 1.082 214 A CA 1.462 53.540 52.037 0.069 0.000 0.785 214 A CB 0.275 19.342 19.000 0.112 0.000 1.020 214 A HN 1.838 nan 8.150 nan 0.000 0.489 215 T N -0.600 113.957 114.554 0.005 0.000 2.932 215 T HA 0.705 5.057 4.350 0.003 0.000 0.289 215 T C -0.445 174.231 174.700 -0.040 0.000 1.039 215 T CA -0.595 61.495 62.100 -0.018 0.000 1.024 215 T CB 1.306 70.166 68.868 -0.013 0.000 1.090 215 T HN 0.951 nan 8.240 nan 0.000 0.496 216 I N 0.979 121.529 120.570 -0.034 0.000 2.610 216 I HA 0.615 4.787 4.170 0.003 0.000 0.289 216 I C -1.101 175.048 176.117 0.052 0.000 1.163 216 I CA -1.110 60.165 61.300 -0.041 0.000 1.044 216 I CB 1.507 39.437 38.000 -0.118 0.000 1.251 216 I HN 1.050 nan 8.210 nan 0.000 0.424 217 A N 6.426 129.244 122.820 -0.002 0.000 2.252 217 A HA 0.744 5.065 4.320 0.003 0.000 0.309 217 A C -0.853 176.709 177.584 -0.036 0.000 1.285 217 A CA 0.021 52.040 52.037 -0.031 0.000 0.900 217 A CB -0.066 18.875 19.000 -0.098 0.000 1.157 217 A HN 0.980 nan 8.150 nan 0.000 0.536 218 H N -0.316 118.641 119.070 -0.189 0.000 2.948 218 H HA 0.828 5.385 4.556 0.003 0.000 0.315 218 H C -1.193 174.037 175.328 -0.165 0.000 1.360 218 H CA -1.024 54.895 56.048 -0.216 0.000 1.125 218 H CB 1.226 30.897 29.762 -0.152 0.000 1.844 218 H HN 0.419 nan 8.280 nan 0.000 0.529 219 K N 1.153 121.406 120.400 -0.244 0.000 2.565 219 K HA 0.357 4.679 4.320 0.003 0.000 0.249 219 K C -0.973 175.614 176.600 -0.023 0.000 0.958 219 K CA -0.061 56.115 56.287 -0.184 0.000 0.806 219 K CB 1.744 34.195 32.500 -0.081 0.000 1.194 219 K HN 0.961 nan 8.250 nan 0.000 0.434 220 T N -0.004 114.546 114.554 -0.007 0.000 2.847 220 T HA 0.809 5.161 4.350 0.003 0.000 0.279 220 T C 0.356 175.063 174.700 0.012 0.000 0.984 220 T CA -0.482 61.641 62.100 0.039 0.000 0.988 220 T CB 1.442 70.344 68.868 0.057 0.000 1.040 220 T HN 0.595 nan 8.240 nan 0.000 0.528 221 G N 0.060 108.865 108.800 0.008 0.000 2.719 221 G HA2 0.533 4.495 3.960 0.003 0.000 0.298 221 G HA3 0.533 4.495 3.960 0.003 0.000 0.298 221 G C -2.070 172.827 174.900 -0.005 0.000 1.411 221 G CA -0.610 44.492 45.100 0.004 0.000 0.991 221 G HN 0.789 nan 8.290 nan 0.000 0.509 222 D N 0.852 121.246 120.400 -0.011 0.000 2.764 222 D HA 0.441 5.083 4.640 0.003 0.000 0.227 222 D C -0.121 176.159 176.300 -0.034 0.000 1.347 222 D CA -0.304 53.677 54.000 -0.032 0.000 0.953 222 D CB 1.590 42.364 40.800 -0.043 0.000 1.476 222 D HN 0.612 nan 8.370 nan 0.000 0.585 223 I N -0.933 119.616 120.570 -0.035 0.000 3.457 223 I HA 0.768 4.939 4.170 0.003 0.000 0.307 223 I C 1.433 177.506 176.117 -0.073 0.000 1.138 223 I CA -1.075 60.210 61.300 -0.024 0.000 0.974 223 I CB 1.152 39.168 38.000 0.026 0.000 1.324 223 I HN 0.284 nan 8.210 nan 0.000 0.485 224 G N 1.243 110.045 108.800 0.003 0.000 2.514 224 G HA2 -0.218 3.744 3.960 0.003 0.000 0.217 224 G HA3 -0.218 3.744 3.960 0.003 0.000 0.217 224 G C 1.352 176.276 174.900 0.040 0.000 1.198 224 G CA 1.717 46.847 45.100 0.050 0.000 0.780 224 G HN 0.797 nan 8.290 nan 0.000 0.565 225 I N -1.473 119.143 120.570 0.077 0.000 2.439 225 I HA 0.197 4.369 4.170 0.003 0.000 0.251 225 I C 0.012 176.166 176.117 0.062 0.000 1.139 225 I CA 0.299 61.646 61.300 0.078 0.000 1.438 225 I CB -0.333 37.716 38.000 0.082 0.000 1.085 225 I HN -0.047 nan 8.210 nan 0.000 0.427 226 V N 1.021 120.961 119.914 0.043 0.000 2.971 226 V HA 0.572 4.694 4.120 0.003 0.000 0.309 226 V C -0.653 175.446 176.094 0.010 0.000 1.130 226 V CA -0.813 61.522 62.300 0.057 0.000 0.964 226 V CB 2.392 34.282 31.823 0.111 0.000 1.029 226 V HN 0.078 nan 8.190 nan 0.000 0.427 227 V N 1.875 121.789 119.914 0.000 0.000 2.789 227 V HA 1.063 5.184 4.120 0.003 0.000 0.311 227 V C -0.025 176.047 176.094 -0.037 0.000 1.073 227 V CA 0.690 62.977 62.300 -0.022 0.000 0.921 227 V CB 1.823 33.627 31.823 -0.030 0.000 1.009 227 V HN 1.375 nan 8.190 nan 0.000 0.426 228 G N 3.482 112.260 108.800 -0.037 0.000 2.559 228 G HA2 0.602 4.564 3.960 0.003 0.000 0.291 228 G HA3 0.602 4.564 3.960 0.003 0.000 0.291 228 G C -2.303 172.580 174.900 -0.028 0.000 1.424 228 G CA -0.258 44.805 45.100 -0.060 0.000 0.786 228 G HN 0.873 nan 8.290 nan 0.000 0.485 229 D N -1.286 119.092 120.400 -0.036 0.000 2.706 229 D HA 0.720 5.362 4.640 0.003 0.000 0.225 229 D C -0.739 175.541 176.300 -0.034 0.000 1.241 229 D CA 0.464 54.467 54.000 0.005 0.000 0.784 229 D CB 2.058 42.870 40.800 0.019 0.000 1.521 229 D HN 1.128 nan 8.370 nan 0.000 0.461 230 A N 0.911 123.720 122.820 -0.018 0.000 2.547 230 A HA 0.934 5.256 4.320 0.003 0.000 0.297 230 A C -0.199 177.317 177.584 -0.112 0.000 1.056 230 A CA 0.170 52.164 52.037 -0.073 0.000 0.688 230 A CB 1.665 20.642 19.000 -0.039 0.000 1.282 230 A HN 0.970 nan 8.150 nan 0.000 0.400 231 G N -0.267 108.446 108.800 -0.144 0.000 2.335 231 G HA2 0.555 4.516 3.960 0.003 0.000 0.291 231 G HA3 0.555 4.516 3.960 0.003 0.000 0.291 231 G C -1.459 173.347 174.900 -0.156 0.000 1.261 231 G CA -0.041 44.939 45.100 -0.200 0.000 0.871 231 G HN 1.286 nan 8.290 nan 0.000 0.491 232 M N 1.153 120.657 119.600 -0.161 0.000 2.190 232 M HA 0.673 5.155 4.480 0.003 0.000 0.312 232 M C -1.267 174.913 176.300 -0.200 0.000 0.990 232 M CA -0.697 54.510 55.300 -0.154 0.000 0.927 232 M CB 1.868 34.400 32.600 -0.113 0.000 1.571 232 M HN 0.326 nan 8.290 nan 0.000 0.427 233 V N 4.535 124.234 119.914 -0.358 0.000 2.394 233 V HA 0.399 4.520 4.120 0.003 0.000 0.282 233 V C -0.543 175.390 176.094 -0.268 0.000 1.031 233 V CA -0.659 61.402 62.300 -0.399 0.000 0.881 233 V CB 1.632 32.960 31.823 -0.825 0.000 0.982 233 V HN 0.746 nan 8.190 nan 0.000 0.451 234 D N 5.563 125.897 120.400 -0.110 0.000 2.303 234 D HA 0.465 5.107 4.640 0.003 0.000 0.236 234 D C -0.320 176.005 176.300 0.042 0.000 1.068 234 D CA -0.194 53.785 54.000 -0.035 0.000 0.830 234 D CB 1.918 42.702 40.800 -0.027 0.000 1.109 234 D HN 0.396 nan 8.370 nan 0.000 0.496 235 M N 2.354 121.997 119.600 0.072 0.000 2.367 235 M HA 0.213 4.695 4.480 0.003 0.000 0.339 235 M C -1.517 174.829 176.300 0.077 0.000 1.177 235 M CA -1.826 53.550 55.300 0.127 0.000 1.068 235 M CB 1.547 34.189 32.600 0.071 0.000 1.602 235 M HN -0.013 nan 8.290 nan 0.000 0.457 236 P HA -0.158 nan 4.420 nan 0.000 0.219 236 P C 0.509 177.828 177.300 0.031 0.000 1.146 236 P CA 1.293 64.429 63.100 0.060 0.000 0.808 236 P CB -0.222 31.522 31.700 0.074 0.000 0.779 237 N N -1.091 117.622 118.700 0.022 0.000 2.550 237 N HA 0.008 4.750 4.740 0.003 0.000 0.186 237 N C 1.283 176.786 175.510 -0.012 0.000 1.110 237 N CA 1.280 54.329 53.050 -0.002 0.000 0.912 237 N CB -1.008 37.467 38.487 -0.019 0.000 0.968 237 N HN 0.217 nan 8.380 nan 0.000 0.448 238 G N -1.548 107.248 108.800 -0.007 0.000 2.195 238 G HA2 -0.249 3.713 3.960 0.003 0.000 0.224 238 G HA3 -0.249 3.713 3.960 0.003 0.000 0.224 238 G C -0.295 174.590 174.900 -0.026 0.000 0.990 238 G CA -0.033 45.058 45.100 -0.014 0.000 0.639 238 G HN 0.458 nan 8.290 nan 0.000 0.514 239 Q N -0.116 119.664 119.800 -0.033 0.000 2.312 239 Q HA 0.616 4.957 4.340 0.003 0.000 0.236 239 Q C 0.238 176.225 176.000 -0.021 0.000 0.965 239 Q CA -0.285 55.485 55.803 -0.054 0.000 0.894 239 Q CB 1.435 30.112 28.738 -0.101 0.000 1.225 239 Q HN 0.423 nan 8.270 nan 0.000 0.478 240 R N 1.167 121.648 120.500 -0.032 0.000 2.750 240 R HA 0.472 4.814 4.340 0.003 0.000 0.281 240 R C -1.801 174.525 176.300 0.043 0.000 0.972 240 R CA -0.477 55.615 56.100 -0.014 0.000 0.912 240 R CB 1.275 31.561 30.300 -0.024 0.000 1.187 240 R HN 0.688 nan 8.270 nan 0.000 0.464 241 Y N 0.668 120.955 120.300 -0.021 0.000 2.562 241 Y HA 0.573 5.124 4.550 0.002 0.000 0.345 241 Y C -1.061 174.904 175.900 0.108 0.000 1.045 241 Y CA -1.321 56.789 58.100 0.016 0.000 1.028 241 Y CB 0.995 39.488 38.460 0.054 0.000 1.297 241 Y HN 0.302 nan 8.280 nan 0.000 0.463 242 V N 0.244 120.340 119.914 0.303 0.000 2.716 242 V HA 1.019 5.140 4.120 0.003 0.000 0.304 242 V C -0.183 176.052 176.094 0.236 0.000 1.053 242 V CA -0.354 62.062 62.300 0.193 0.000 0.984 242 V CB 0.833 32.775 31.823 0.198 0.000 1.021 242 V HN 1.497 nan 8.190 nan 0.000 0.467 243 A N 2.594 125.412 122.820 -0.003 0.000 2.488 243 A HA 1.009 5.331 4.320 0.003 0.000 0.298 243 A C -0.414 176.948 177.584 -0.370 0.000 1.044 243 A CA -0.158 51.642 52.037 -0.396 0.000 0.693 243 A CB 1.646 20.536 19.000 -0.183 0.000 1.272 243 A HN 2.500 nan 8.150 nan 0.000 0.402 244 A N 1.787 124.292 122.820 -0.525 0.000 2.488 244 A HA 0.811 5.133 4.320 0.003 0.000 0.295 244 A C -0.955 176.471 177.584 -0.263 0.000 1.045 244 A CA -0.076 51.806 52.037 -0.257 0.000 0.703 244 A CB 1.278 20.221 19.000 -0.094 0.000 1.271 244 A HN 1.813 nan 8.150 nan 0.000 0.400 245 M N 3.371 122.861 119.600 -0.183 0.000 2.371 245 M HA 0.693 5.175 4.480 0.003 0.000 0.287 245 M C -2.100 174.075 176.300 -0.207 0.000 1.149 245 M CA -0.483 54.730 55.300 -0.146 0.000 0.929 245 M CB 1.777 34.361 32.600 -0.026 0.000 1.683 245 M HN 0.663 nan 8.290 nan 0.000 0.470 246 M N 4.552 123.928 119.600 -0.373 0.000 2.395 246 M HA 0.630 5.112 4.480 0.003 0.000 0.307 246 M C -1.442 174.634 176.300 -0.374 0.000 1.091 246 M CA -0.802 54.199 55.300 -0.498 0.000 0.919 246 M CB 1.901 33.900 32.600 -1.002 0.000 1.662 246 M HN 0.486 nan 8.290 nan 0.000 0.440 247 V N 2.901 122.743 119.914 -0.119 0.000 2.525 247 V HA 0.399 4.521 4.120 0.003 0.000 0.299 247 V C -0.033 176.144 176.094 0.137 0.000 1.034 247 V CA -1.064 61.267 62.300 0.052 0.000 0.863 247 V CB 2.205 34.046 31.823 0.031 0.000 0.999 247 V HN 0.721 nan 8.190 nan 0.000 0.423 248 K N 5.200 125.749 120.400 0.249 0.000 2.298 248 K HA 0.690 5.011 4.320 0.003 0.000 0.280 248 K C -0.096 176.567 176.600 0.105 0.000 1.032 248 K CA -0.477 55.915 56.287 0.174 0.000 0.958 248 K CB 1.051 33.647 32.500 0.160 0.000 0.978 248 K HN 0.850 nan 8.250 nan 0.000 0.472 249 R N 1.082 121.628 120.500 0.076 0.000 2.690 249 R HA 0.371 4.713 4.340 0.003 0.000 0.269 249 R C -3.226 173.111 176.300 0.061 0.000 1.037 249 R CA -1.971 54.163 56.100 0.057 0.000 0.877 249 R CB 0.265 30.586 30.300 0.035 0.000 1.255 249 R HN 0.231 nan 8.270 nan 0.000 0.467 250 P HA -0.126 nan 4.420 nan 0.000 0.265 250 P C -1.119 176.247 177.300 0.110 0.000 1.187 250 P CA 0.076 63.228 63.100 0.088 0.000 0.766 250 P CB 0.112 31.855 31.700 0.072 0.000 0.820 251 Y N 3.939 124.253 120.300 0.023 0.000 2.804 251 Y HA -0.147 4.403 4.550 0.000 0.000 0.338 251 Y C 1.222 177.135 175.900 0.021 0.000 1.252 251 Y CA 0.658 58.772 58.100 0.022 0.000 1.576 251 Y CB -0.840 37.632 38.460 0.019 0.000 1.223 251 Y HN 0.505 nan 8.280 nan 0.000 0.536 252 N N 3.171 121.656 118.700 -0.357 0.000 2.708 252 N HA -0.340 4.402 4.740 0.003 0.000 0.249 252 N C -0.909 174.564 175.510 -0.061 0.000 1.097 252 N CA 1.001 53.901 53.050 -0.250 0.000 0.710 252 N CB -0.775 37.514 38.487 -0.331 0.000 1.032 252 N HN 0.703 nan 8.380 nan 0.000 0.551 253 D N 1.036 121.425 120.400 -0.018 0.000 2.451 253 D HA 0.021 4.663 4.640 0.003 0.000 0.254 253 D C -1.085 175.211 176.300 -0.006 0.000 1.204 253 D CA -1.300 52.705 54.000 0.009 0.000 0.896 253 D CB 0.930 41.743 40.800 0.022 0.000 1.136 253 D HN 0.182 nan 8.370 nan 0.000 0.499 254 P HA -0.106 nan 4.420 nan 0.000 0.221 254 P C 1.238 178.537 177.300 -0.001 0.000 1.145 254 P CA 0.814 63.911 63.100 -0.004 0.000 0.795 254 P CB 0.226 31.927 31.700 0.001 0.000 0.775 255 R N -0.506 119.997 120.500 0.005 0.000 2.117 255 R HA -0.103 4.239 4.340 0.003 0.000 0.243 255 R C 2.530 178.835 176.300 0.008 0.000 1.143 255 R CA 1.701 57.805 56.100 0.008 0.000 0.968 255 R CB -1.387 28.921 30.300 0.014 0.000 0.863 255 R HN 0.267 nan 8.270 nan 0.000 0.444 256 G N 0.547 109.351 108.800 0.006 0.000 2.421 256 G HA2 -0.290 3.672 3.960 0.003 0.000 0.216 256 G HA3 -0.290 3.672 3.960 0.003 0.000 0.216 256 G C 1.550 176.450 174.900 -0.000 0.000 1.171 256 G CA 1.002 46.106 45.100 0.007 0.000 0.775 256 G HN 0.459 nan 8.290 nan 0.000 0.543 257 S N 0.815 116.510 115.700 -0.008 0.000 2.368 257 S HA -0.086 4.386 4.470 0.003 0.000 0.224 257 S C 2.049 176.645 174.600 -0.007 0.000 1.029 257 S CA 1.670 59.864 58.200 -0.010 0.000 0.988 257 S CB -0.241 62.950 63.200 -0.015 0.000 0.838 257 S HN 0.332 nan 8.310 nan 0.000 0.462 258 E N 1.510 121.707 120.200 -0.005 0.000 2.110 258 E HA -0.066 4.286 4.350 0.003 0.000 0.193 258 E C 1.814 178.413 176.600 -0.002 0.000 0.988 258 E CA 0.791 57.188 56.400 -0.006 0.000 0.804 258 E CB -0.673 29.024 29.700 -0.005 0.000 0.745 258 E HN 0.463 nan 8.360 nan 0.000 0.458 259 L N 0.244 121.469 121.223 0.003 0.000 2.046 259 L HA -0.079 4.263 4.340 0.003 0.000 0.208 259 L C 2.185 179.063 176.870 0.014 0.000 1.077 259 L CA 1.576 56.422 54.840 0.009 0.000 0.747 259 L CB -0.415 41.654 42.059 0.017 0.000 0.896 259 L HN 0.243 nan 8.230 nan 0.000 0.432 260 I N -0.892 119.687 120.570 0.016 0.000 2.163 260 I HA -0.331 3.841 4.170 0.003 0.000 0.243 260 I C 2.617 178.751 176.117 0.029 0.000 1.085 260 I CA 1.318 62.636 61.300 0.030 0.000 1.347 260 I CB -0.430 37.578 38.000 0.014 0.000 1.044 260 I HN 0.239 nan 8.210 nan 0.000 0.408 261 R N 0.309 120.812 120.500 0.005 0.000 2.091 261 R HA -0.249 4.093 4.340 0.003 0.000 0.238 261 R C 2.321 178.613 176.300 -0.013 0.000 1.136 261 R CA 1.733 57.829 56.100 -0.008 0.000 0.959 261 R CB -0.450 29.838 30.300 -0.019 0.000 0.856 261 R HN 0.501 nan 8.270 nan 0.000 0.437 262 Q N 0.690 120.481 119.800 -0.014 0.000 2.046 262 Q HA -0.129 4.213 4.340 0.003 0.000 0.200 262 Q C 2.039 178.013 176.000 -0.044 0.000 0.975 262 Q CA 1.538 57.324 55.803 -0.027 0.000 0.836 262 Q CB 0.159 28.883 28.738 -0.022 0.000 0.896 262 Q HN 0.164 nan 8.270 nan 0.000 0.428 263 V N 0.384 120.281 119.914 -0.029 0.000 2.358 263 V HA -0.222 3.900 4.120 0.003 0.000 0.246 263 V C 2.389 178.413 176.094 -0.116 0.000 1.047 263 V CA 1.763 64.021 62.300 -0.070 0.000 1.035 263 V CB -0.641 31.184 31.823 0.004 0.000 0.658 263 V HN 0.417 nan 8.190 nan 0.000 0.452 264 S N -0.218 115.490 115.700 0.014 0.000 2.370 264 S HA -0.292 4.180 4.470 0.003 0.000 0.226 264 S C 2.214 176.809 174.600 -0.009 0.000 1.033 264 S CA 2.229 60.471 58.200 0.069 0.000 1.011 264 S CB -0.276 62.993 63.200 0.115 0.000 0.852 264 S HN 0.565 nan 8.310 nan 0.000 0.457 265 R N 0.035 120.514 120.500 -0.036 0.000 2.075 265 R HA 0.043 4.384 4.340 0.003 0.000 0.232 265 R C 2.473 178.729 176.300 -0.074 0.000 1.126 265 R CA 1.839 57.917 56.100 -0.037 0.000 0.963 265 R CB -0.298 29.974 30.300 -0.046 0.000 0.858 265 R HN 0.466 nan 8.270 nan 0.000 0.435 266 M N -0.489 119.026 119.600 -0.141 0.000 2.117 266 M HA -0.169 4.313 4.480 0.003 0.000 0.262 266 M C 2.120 178.216 176.300 -0.339 0.000 1.065 266 M CA 1.399 56.578 55.300 -0.201 0.000 1.114 266 M CB -0.046 32.437 32.600 -0.196 0.000 1.361 266 M HN 0.042 nan 8.290 nan 0.000 0.408 267 V N -0.948 118.668 119.914 -0.496 0.000 2.307 267 V HA -0.274 3.847 4.120 0.003 0.000 0.245 267 V C 2.106 177.734 176.094 -0.778 0.000 1.045 267 V CA 1.815 63.596 62.300 -0.865 0.000 1.024 267 V CB -0.836 30.209 31.823 -1.297 0.000 0.651 267 V HN 0.394 nan 8.190 nan 0.000 0.449 268 Y N 0.985 121.021 120.300 -0.440 0.000 2.114 268 Y HA -0.326 4.226 4.550 0.004 0.000 0.282 268 Y C 2.721 178.519 175.900 -0.170 0.000 1.165 268 Y CA 2.215 60.205 58.100 -0.183 0.000 1.148 268 Y CB -0.187 38.279 38.460 0.010 0.000 0.972 268 Y HN 0.299 nan 8.280 nan 0.000 0.504 269 Q N -0.621 119.175 119.800 -0.008 0.000 2.124 269 Q HA -0.178 4.164 4.340 0.003 0.000 0.202 269 Q C 2.519 178.423 176.000 -0.160 0.000 0.977 269 Q CA 1.184 56.964 55.803 -0.039 0.000 0.850 269 Q CB -0.350 28.376 28.738 -0.020 0.000 0.901 269 Q HN 0.616 nan 8.270 nan 0.000 0.429 270 A N 0.541 123.190 122.820 -0.285 0.000 1.902 270 A HA -0.173 4.148 4.320 0.003 0.000 0.217 270 A C 1.667 179.147 177.584 -0.174 0.000 1.181 270 A CA 1.246 53.113 52.037 -0.284 0.000 0.623 270 A CB -0.569 18.176 19.000 -0.424 0.000 0.818 270 A HN 0.280 nan 8.150 nan 0.000 0.443 271 F N 0.121 119.885 119.950 -0.310 0.000 2.259 271 F HA 0.006 4.535 4.527 0.004 0.000 0.298 271 F C 2.287 177.917 175.800 -0.284 0.000 1.088 271 F CA 0.716 58.519 58.000 -0.327 0.000 1.358 271 F CB -0.986 37.746 39.000 -0.446 0.000 1.040 271 F HN 0.341 nan 8.300 nan 0.000 0.505 272 E N 0.499 120.613 120.200 -0.144 0.000 2.118 272 E HA -0.225 4.127 4.350 0.003 0.000 0.195 272 E C 1.947 178.509 176.600 -0.064 0.000 0.992 272 E CA 1.461 57.783 56.400 -0.130 0.000 0.804 272 E CB -0.021 29.615 29.700 -0.108 0.000 0.741 272 E HN 0.464 nan 8.360 nan 0.000 0.458 273 K N 0.656 121.023 120.400 -0.056 0.000 1.979 273 K HA -0.014 4.308 4.320 0.003 0.000 0.213 273 K C 1.414 177.992 176.600 -0.036 0.000 1.036 273 K CA 0.222 56.484 56.287 -0.041 0.000 0.954 273 K CB -0.667 31.807 32.500 -0.044 0.000 0.743 273 K HN -0.037 nan 8.250 nan 0.000 0.443 274 L N 0.000 121.207 121.223 -0.027 0.000 2.949 274 L HA 0.000 4.342 4.340 0.003 0.000 0.249 274 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 274 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502