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 1p5j_1_A DATA FIRST_RESID 4 DATA SEQUENCE GEPLHVKTPI RDSMALSKMA GTSVYLKMDS AQPSGSFKIR GIGHFCKRWA DATA SEQUENCE KQGCAHFVCS SAGNAGMAAA YAARQLGVPA TIVVPGTTPA LTIERLKNEG DATA SEQUENCE ATCKVVGELL DEAFELAKAL AKNNPGWVYI PPFDDPLIWE GHASIVKELK DATA SEQUENCE ETLWEKPGAI ALSVGGGGLL CGVVQGLQEC GWGDVPVIAM ETFGAHSFHA DATA SEQUENCE ATTAGKLVSL PKITSVAKAL GVKTVGSQAL KLFQEHPIFS EVISDQEAVA DATA SEQUENCE AIEKFVDDEK ILVEPACGAA LAAVYSHVIQ KLQLEGNLRT PLPSLVVIVC DATA SEQUENCE GGSNISLAQL RALKEQLGM 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.901 174.900 0.001 0.000 0.946 4 G CA 0.000 45.101 45.100 0.002 0.000 0.502 5 E N 2.346 122.542 120.200 -0.007 0.000 2.266 5 E HA 0.419 4.770 4.350 0.000 0.000 0.277 5 E C -2.084 174.502 176.600 -0.024 0.000 1.018 5 E CA -1.579 54.807 56.400 -0.024 0.000 0.840 5 E CB 2.034 31.715 29.700 -0.032 0.000 1.082 5 E HN 0.200 nan 8.360 nan 0.000 0.395 6 P HA 0.043 nan 4.420 nan 0.000 0.274 6 P C 0.455 177.716 177.300 -0.066 0.000 1.256 6 P CA -0.454 62.625 63.100 -0.035 0.000 0.795 6 P CB 1.007 32.646 31.700 -0.102 0.000 1.038 7 L N -0.366 120.885 121.223 0.046 0.000 2.131 7 L HA -0.017 4.323 4.340 0.000 0.000 0.206 7 L C 1.804 178.749 176.870 0.125 0.000 1.087 7 L CA 1.379 56.273 54.840 0.090 0.000 0.767 7 L CB -1.893 40.248 42.059 0.137 0.000 0.917 7 L HN 0.615 nan 8.230 nan 0.000 0.441 8 H N 0.234 119.384 119.070 0.134 0.000 2.730 8 H HA 0.346 4.902 4.556 0.000 0.000 0.376 8 H C -0.216 175.163 175.328 0.086 0.000 1.299 8 H CA -0.305 55.811 56.048 0.112 0.000 1.447 8 H CB 1.045 30.869 29.762 0.104 0.000 1.493 8 H HN -0.045 nan 8.280 nan 0.000 0.619 9 V N -0.968 119.018 119.914 0.120 0.000 3.019 9 V HA 0.402 4.523 4.120 0.000 0.000 0.317 9 V C 0.073 176.277 176.094 0.184 0.000 1.094 9 V CA -1.355 60.976 62.300 0.052 0.000 1.000 9 V CB 1.550 33.403 31.823 0.049 0.000 1.060 9 V HN 0.914 nan 8.190 nan 0.000 0.443 10 K N 2.512 122.981 120.400 0.115 0.000 2.273 10 K HA 0.386 4.706 4.320 0.000 0.000 0.287 10 K C 0.334 176.987 176.600 0.088 0.000 1.089 10 K CA 0.065 56.428 56.287 0.128 0.000 0.909 10 K CB 0.143 32.695 32.500 0.086 0.000 1.123 10 K HN 1.097 nan 8.250 nan 0.000 0.473 11 T N 2.299 116.908 114.554 0.091 0.000 2.813 11 T HA 0.337 4.687 4.350 0.000 0.000 0.297 11 T C -2.254 172.474 174.700 0.047 0.000 1.036 11 T CA -1.555 60.583 62.100 0.065 0.000 1.044 11 T CB 0.746 69.655 68.868 0.068 0.000 0.993 11 T HN 0.389 nan 8.240 nan 0.000 0.535 12 P HA 0.487 nan 4.420 nan 0.000 0.276 12 P C -0.721 176.594 177.300 0.025 0.000 1.244 12 P CA -0.682 62.434 63.100 0.027 0.000 0.801 12 P CB 0.460 32.176 31.700 0.027 0.000 1.006 13 I N 1.549 122.121 120.570 0.003 0.000 2.433 13 I HA 0.380 4.550 4.170 0.000 0.000 0.292 13 I C 0.588 176.718 176.117 0.022 0.000 1.001 13 I CA -0.776 60.527 61.300 0.005 0.000 1.119 13 I CB 1.518 39.476 38.000 -0.069 0.000 1.289 13 I HN 0.146 nan 8.210 nan 0.000 0.438 14 R N 3.415 123.957 120.500 0.069 0.000 2.532 14 R HA 0.289 4.629 4.340 0.000 0.000 0.295 14 R C -0.829 175.554 176.300 0.137 0.000 0.968 14 R CA -0.861 55.282 56.100 0.072 0.000 0.916 14 R CB 1.625 31.958 30.300 0.056 0.000 1.124 14 R HN 0.447 nan 8.270 nan 0.000 0.463 15 D N 1.579 122.059 120.400 0.132 0.000 2.456 15 D HA 0.008 4.649 4.640 0.000 0.000 0.219 15 D C -0.746 175.580 176.300 0.043 0.000 1.126 15 D CA 0.053 54.163 54.000 0.183 0.000 0.890 15 D CB 0.998 41.916 40.800 0.196 0.000 1.025 15 D HN 0.317 nan 8.370 nan 0.000 0.511 16 S N 4.806 120.497 115.700 -0.015 0.000 2.422 16 S HA 0.084 4.555 4.470 0.000 0.000 0.283 16 S C 1.755 176.320 174.600 -0.058 0.000 1.163 16 S CA -0.680 57.499 58.200 -0.035 0.000 1.054 16 S CB 0.282 63.462 63.200 -0.033 0.000 0.967 16 S HN 0.398 nan 8.310 nan 0.000 0.499 17 M N 4.493 124.072 119.600 -0.035 0.000 2.086 17 M HA -0.072 4.408 4.480 0.000 0.000 0.261 17 M C 2.406 178.684 176.300 -0.036 0.000 1.067 17 M CA 1.919 57.199 55.300 -0.033 0.000 1.116 17 M CB -2.030 30.560 32.600 -0.015 0.000 1.348 17 M HN 0.832 nan 8.290 nan 0.000 0.407 18 A N 0.592 123.396 122.820 -0.027 0.000 1.845 18 A HA -0.118 4.202 4.320 0.000 0.000 0.215 18 A C 2.246 179.805 177.584 -0.042 0.000 1.195 18 A CA 1.322 53.350 52.037 -0.014 0.000 0.616 18 A CB -0.992 18.015 19.000 0.012 0.000 0.832 18 A HN 0.475 nan 8.150 nan 0.000 0.443 19 L N -0.081 121.094 121.223 -0.080 0.000 2.191 19 L HA -0.144 4.196 4.340 0.000 0.000 0.212 19 L C 2.725 179.507 176.870 -0.147 0.000 1.103 19 L CA 1.445 56.190 54.840 -0.159 0.000 0.769 19 L CB -0.718 41.217 42.059 -0.208 0.000 0.908 19 L HN 0.354 nan 8.230 nan 0.000 0.438 20 S N -0.361 115.262 115.700 -0.128 0.000 2.368 20 S HA -0.151 4.319 4.470 0.000 0.000 0.224 20 S C 2.021 176.569 174.600 -0.086 0.000 1.029 20 S CA 0.989 59.109 58.200 -0.133 0.000 0.988 20 S CB -0.103 63.014 63.200 -0.138 0.000 0.838 20 S HN 0.296 nan 8.310 nan 0.000 0.462 21 K N 0.969 121.334 120.400 -0.058 0.000 2.063 21 K HA -0.038 4.283 4.320 0.000 0.000 0.208 21 K C 2.190 178.782 176.600 -0.012 0.000 1.048 21 K CA 1.245 57.515 56.287 -0.028 0.000 0.928 21 K CB -0.308 32.184 32.500 -0.013 0.000 0.713 21 K HN 0.361 nan 8.250 nan 0.000 0.442 22 M N -0.374 119.214 119.600 -0.020 0.000 2.175 22 M HA -0.107 4.373 4.480 0.000 0.000 0.264 22 M C 1.733 178.038 176.300 0.009 0.000 1.063 22 M CA 1.622 56.928 55.300 0.010 0.000 1.119 22 M CB 0.070 32.645 32.600 -0.042 0.000 1.377 22 M HN 0.111 nan 8.290 nan 0.000 0.415 23 A N -0.854 121.932 122.820 -0.056 0.000 2.147 23 A HA 0.370 4.690 4.320 0.000 0.000 0.211 23 A C 1.613 179.175 177.584 -0.036 0.000 1.160 23 A CA 0.695 52.699 52.037 -0.055 0.000 0.781 23 A CB -0.592 18.337 19.000 -0.118 0.000 0.842 23 A HN 0.752 nan 8.150 nan 0.000 0.475 24 G N -1.618 107.160 108.800 -0.038 0.000 2.143 24 G HA2 -0.141 3.819 3.960 0.000 0.000 0.248 24 G HA3 -0.141 3.819 3.960 0.000 0.000 0.248 24 G C 0.299 175.164 174.900 -0.057 0.000 0.991 24 G CA 0.970 46.048 45.100 -0.037 0.000 0.689 24 G HN 1.406 nan 8.290 nan 0.000 0.522 25 T N -1.155 113.347 114.554 -0.087 0.000 2.802 25 T HA 0.586 4.937 4.350 0.000 0.000 0.311 25 T C 0.092 174.688 174.700 -0.174 0.000 1.405 25 T CA 0.580 62.614 62.100 -0.110 0.000 1.016 25 T CB 1.244 70.046 68.868 -0.110 0.000 1.352 25 T HN 0.600 nan 8.240 nan 0.000 0.498 26 S N 1.530 117.097 115.700 -0.223 0.000 2.533 26 S HA 0.378 4.848 4.470 0.000 0.000 0.282 26 S C -0.175 174.075 174.600 -0.582 0.000 1.304 26 S CA -0.491 57.468 58.200 -0.401 0.000 1.063 26 S CB 0.464 63.383 63.200 -0.467 0.000 0.881 26 S HN 0.539 nan 8.310 nan 0.000 0.493 27 V N 4.984 124.568 119.914 -0.549 0.000 2.347 27 V HA 0.325 4.445 4.120 0.000 0.000 0.280 27 V C -0.967 174.821 176.094 -0.510 0.000 1.021 27 V CA -0.610 61.419 62.300 -0.452 0.000 0.847 27 V CB 0.388 32.058 31.823 -0.255 0.000 0.990 27 V HN 0.809 nan 8.190 nan 0.000 0.444 28 Y N 5.106 125.364 120.300 -0.070 0.000 2.331 28 Y HA 0.576 5.126 4.550 0.001 0.000 0.338 28 Y C 0.119 175.995 175.900 -0.041 0.000 0.976 28 Y CA -0.839 57.222 58.100 -0.064 0.000 1.137 28 Y CB 1.464 39.871 38.460 -0.088 0.000 1.172 28 Y HN 0.431 nan 8.280 nan 0.000 0.478 29 L N 4.775 126.074 121.223 0.127 0.000 2.255 29 L HA 0.362 4.702 4.340 0.000 0.000 0.289 29 L C -0.184 176.741 176.870 0.092 0.000 1.046 29 L CA -0.890 54.010 54.840 0.099 0.000 0.816 29 L CB 0.795 42.947 42.059 0.155 0.000 1.197 29 L HN 0.415 nan 8.230 nan 0.000 0.427 30 K N 4.757 125.194 120.400 0.061 0.000 2.292 30 K HA 0.246 4.566 4.320 0.000 0.000 0.290 30 K C -0.002 176.630 176.600 0.052 0.000 1.083 30 K CA -0.123 56.192 56.287 0.047 0.000 0.918 30 K CB 0.495 33.011 32.500 0.027 0.000 1.089 30 K HN 0.385 nan 8.250 nan 0.000 0.473 31 M N 3.961 123.603 119.600 0.069 0.000 3.596 31 M HA 0.043 4.523 4.480 0.000 0.000 0.219 31 M C -0.276 176.068 176.300 0.074 0.000 1.471 31 M CA 0.133 55.484 55.300 0.086 0.000 1.644 31 M CB -0.531 32.124 32.600 0.092 0.000 1.083 31 M HN 0.474 nan 8.290 nan 0.000 0.579 32 D N 0.451 120.893 120.400 0.069 0.000 2.378 32 D HA -0.056 4.585 4.640 0.000 0.000 0.227 32 D C 1.664 178.013 176.300 0.082 0.000 1.012 32 D CA 0.565 54.616 54.000 0.085 0.000 0.905 32 D CB 0.334 41.202 40.800 0.113 0.000 0.895 32 D HN 0.482 nan 8.370 nan 0.000 0.532 33 S N -0.815 114.932 115.700 0.079 0.000 2.507 33 S HA -0.026 4.444 4.470 0.000 0.000 0.235 33 S C 1.829 176.456 174.600 0.045 0.000 0.988 33 S CA 0.556 58.797 58.200 0.069 0.000 0.944 33 S CB 0.097 63.357 63.200 0.099 0.000 0.762 33 S HN 0.206 nan 8.310 nan 0.000 0.526 34 A N 0.397 123.244 122.820 0.045 0.000 2.275 34 A HA 0.256 4.576 4.320 0.000 0.000 0.212 34 A C 1.020 178.607 177.584 0.006 0.000 1.201 34 A CA -0.257 51.796 52.037 0.026 0.000 0.843 34 A CB -0.057 18.965 19.000 0.037 0.000 0.873 34 A HN 0.413 nan 8.150 nan 0.000 0.492 35 Q N 1.159 120.963 119.800 0.007 0.000 2.394 35 Q HA 0.208 4.549 4.340 0.000 0.000 0.248 35 Q C -2.356 173.578 176.000 -0.110 0.000 0.992 35 Q CA -1.672 54.122 55.803 -0.014 0.000 0.888 35 Q CB 0.329 29.074 28.738 0.012 0.000 1.257 35 Q HN 0.284 nan 8.270 nan 0.000 0.462 36 P HA -0.064 nan 4.420 nan 0.000 0.272 36 P C 0.170 177.169 177.300 -0.501 0.000 1.223 36 P CA 0.506 63.333 63.100 -0.456 0.000 0.784 36 P CB 0.849 32.097 31.700 -0.752 0.000 0.923 37 S N 0.406 115.826 115.700 -0.466 0.000 2.319 37 S HA -0.175 4.295 4.470 0.000 0.000 0.253 37 S C 1.226 175.735 174.600 -0.151 0.000 1.235 37 S CA 1.663 59.702 58.200 -0.268 0.000 1.388 37 S CB -2.648 60.433 63.200 -0.198 0.000 1.723 37 S HN 1.257 nan 8.310 nan 0.000 0.611 38 G N -0.090 108.629 108.800 -0.134 0.000 2.175 38 G HA2 0.123 4.084 3.960 0.000 0.000 0.244 38 G HA3 0.123 4.084 3.960 0.000 0.000 0.244 38 G C 0.455 175.327 174.900 -0.048 0.000 0.982 38 G CA 1.110 46.167 45.100 -0.072 0.000 0.641 38 G HN 2.532 nan 8.290 nan 0.000 0.527 39 S N -1.297 114.357 115.700 -0.077 0.000 2.643 39 S HA 0.648 5.118 4.470 0.000 0.000 0.270 39 S C 0.813 175.355 174.600 -0.096 0.000 1.166 39 S CA 0.079 58.242 58.200 -0.062 0.000 0.815 39 S CB 0.275 63.387 63.200 -0.146 0.000 1.139 39 S HN 1.377 nan 8.310 nan 0.000 0.472 40 F N 0.950 120.865 119.950 -0.058 0.000 2.373 40 F HA 0.200 4.727 4.527 0.000 0.000 0.300 40 F C 1.931 177.701 175.800 -0.050 0.000 1.080 40 F CA 0.801 58.750 58.000 -0.085 0.000 1.417 40 F CB -0.613 38.278 39.000 -0.181 0.000 1.070 40 F HN 0.512 nan 8.300 nan 0.000 0.546 41 K N 0.935 120.711 120.400 -1.039 0.000 2.144 41 K HA -0.257 4.063 4.320 0.000 0.000 0.209 41 K C 1.990 178.542 176.600 -0.081 0.000 1.047 41 K CA 2.022 57.942 56.287 -0.613 0.000 0.927 41 K CB -0.796 31.397 32.500 -0.513 0.000 0.716 41 K HN 0.422 nan 8.250 nan 0.000 0.454 42 I N 1.571 122.114 120.570 -0.045 0.000 2.700 42 I HA -0.215 3.955 4.170 0.000 0.000 0.261 42 I C 2.012 178.238 176.117 0.182 0.000 1.219 42 I CA 1.076 62.429 61.300 0.088 0.000 1.463 42 I CB -0.137 37.938 38.000 0.125 0.000 1.092 42 I HN 0.068 nan 8.210 nan 0.000 0.452 43 R N -0.000 120.618 120.500 0.197 0.000 2.092 43 R HA -0.069 4.271 4.340 0.000 0.000 0.226 43 R C 2.328 178.765 176.300 0.228 0.000 1.140 43 R CA 1.606 57.817 56.100 0.185 0.000 0.910 43 R CB -1.334 29.064 30.300 0.165 0.000 0.822 43 R HN 0.467 nan 8.270 nan 0.000 0.433 44 G N 0.847 109.804 108.800 0.262 0.000 2.421 44 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 44 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 44 G C 1.488 176.401 174.900 0.023 0.000 1.171 44 G CA 0.675 45.692 45.100 -0.139 0.000 0.775 44 G HN 0.165 nan 8.290 nan 0.000 0.543 45 I N 1.119 121.707 120.570 0.029 0.000 2.286 45 I HA -0.040 4.131 4.170 0.000 0.000 0.245 45 I C 3.062 179.221 176.117 0.071 0.000 1.104 45 I CA 0.848 62.133 61.300 -0.025 0.000 1.397 45 I CB -0.394 37.537 38.000 -0.115 0.000 1.072 45 I HN 0.258 nan 8.210 nan 0.000 0.417 46 G N -0.317 108.550 108.800 0.112 0.000 2.418 46 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 46 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 46 G C 1.615 176.623 174.900 0.179 0.000 1.158 46 G CA 0.762 45.940 45.100 0.129 0.000 0.771 46 G HN 0.445 nan 8.290 nan 0.000 0.545 47 H N -0.768 118.377 119.070 0.124 0.000 2.357 47 H HA -0.093 4.463 4.556 0.000 0.000 0.301 47 H C 2.250 177.648 175.328 0.117 0.000 1.082 47 H CA 1.305 57.418 56.048 0.108 0.000 1.342 47 H CB -0.125 29.690 29.762 0.089 0.000 1.389 47 H HN 0.344 nan 8.280 nan 0.000 0.511 48 F N 1.097 121.006 119.950 -0.068 0.000 2.095 48 F HA -0.287 4.240 4.527 0.001 0.000 0.298 48 F C 2.690 178.524 175.800 0.056 0.000 1.104 48 F CA 1.856 59.823 58.000 -0.056 0.000 1.232 48 F CB -0.786 38.197 39.000 -0.028 0.000 0.987 48 F HN 0.215 nan 8.300 nan 0.000 0.475 49 C N 0.684 120.115 119.300 0.218 0.000 2.446 49 C HA -0.135 4.325 4.460 0.000 0.000 0.277 49 C C 2.754 177.842 174.990 0.164 0.000 1.275 49 C CA 1.315 60.350 59.018 0.029 0.000 1.727 49 C CB -1.079 26.461 27.740 -0.334 0.000 2.010 49 C HN 0.513 nan 8.230 nan 0.000 0.486 50 K N 0.558 120.992 120.400 0.057 0.000 2.032 50 K HA -0.200 4.120 4.320 0.000 0.000 0.209 50 K C 2.292 178.877 176.600 -0.025 0.000 1.048 50 K CA 1.553 57.862 56.287 0.036 0.000 0.927 50 K CB -0.173 32.346 32.500 0.032 0.000 0.712 50 K HN 0.179 nan 8.250 nan 0.000 0.441 51 R N -0.225 120.172 120.500 -0.173 0.000 2.081 51 R HA -0.131 4.210 4.340 0.000 0.000 0.235 51 R C 1.785 177.909 176.300 -0.293 0.000 1.131 51 R CA 1.958 57.871 56.100 -0.311 0.000 0.960 51 R CB -0.558 29.414 30.300 -0.547 0.000 0.856 51 R HN 0.366 nan 8.270 nan 0.000 0.436 52 W N -0.465 120.727 121.300 -0.181 0.000 2.436 52 W HA 0.040 4.700 4.660 0.000 0.000 0.284 52 W C 2.204 178.682 176.519 -0.068 0.000 1.225 52 W CA 0.940 58.207 57.345 -0.131 0.000 1.271 52 W CB -0.196 29.217 29.460 -0.078 0.000 1.114 52 W HN 0.202 nan 8.180 nan 0.000 0.559 53 A N 0.164 123.130 122.820 0.244 0.000 1.930 53 A HA -0.180 4.141 4.320 0.000 0.000 0.217 53 A C 1.807 179.409 177.584 0.031 0.000 1.175 53 A CA 1.578 53.685 52.037 0.117 0.000 0.627 53 A CB -0.442 18.645 19.000 0.144 0.000 0.815 53 A HN 0.056 nan 8.150 nan 0.000 0.443 54 K N 0.003 120.400 120.400 -0.006 0.000 2.217 54 K HA 0.012 4.332 4.320 0.000 0.000 0.202 54 K C 1.804 178.370 176.600 -0.057 0.000 1.051 54 K CA 0.856 57.118 56.287 -0.042 0.000 0.952 54 K CB -0.072 32.385 32.500 -0.072 0.000 0.736 54 K HN 0.421 nan 8.250 nan 0.000 0.453 55 Q N -0.448 119.310 119.800 -0.071 0.000 2.415 55 Q HA 0.109 4.449 4.340 0.000 0.000 0.206 55 Q C 0.338 176.350 176.000 0.020 0.000 0.946 55 Q CA 0.756 56.515 55.803 -0.073 0.000 0.951 55 Q CB 0.497 29.111 28.738 -0.207 0.000 1.026 55 Q HN 0.467 nan 8.270 nan 0.000 0.510 56 G N 1.153 109.964 108.800 0.019 0.000 2.142 56 G HA2 -0.275 3.685 3.960 0.000 0.000 0.225 56 G HA3 -0.275 3.685 3.960 0.000 0.000 0.225 56 G C 0.262 175.162 174.900 -0.001 0.000 1.015 56 G CA 0.077 45.183 45.100 0.009 0.000 0.716 56 G HN 0.438 nan 8.290 nan 0.000 0.508 57 C N 0.472 119.764 119.300 -0.013 0.000 2.634 57 C HA 0.565 5.026 4.460 0.000 0.000 0.417 57 C C 2.018 176.849 174.990 -0.265 0.000 1.334 57 C CA 0.857 59.768 59.018 -0.180 0.000 1.829 57 C CB 0.338 27.813 27.740 -0.442 0.000 2.665 57 C HN 1.410 nan 8.230 nan 0.000 0.614 58 A N 3.643 126.311 122.820 -0.253 0.000 2.115 58 A HA 0.278 4.599 4.320 0.000 0.000 0.211 58 A C 0.645 178.038 177.584 -0.319 0.000 1.169 58 A CA 0.802 52.724 52.037 -0.191 0.000 0.787 58 A CB -0.103 18.887 19.000 -0.016 0.000 0.858 58 A HN 0.998 nan 8.150 nan 0.000 0.474 59 H N -1.987 116.631 119.070 -0.754 0.000 3.139 59 H HA 0.386 4.943 4.556 0.000 0.000 0.325 59 H C -2.172 172.575 175.328 -0.967 0.000 1.146 59 H CA -0.928 54.540 56.048 -0.965 0.000 1.351 59 H CB 0.571 29.393 29.762 -1.566 0.000 2.005 59 H HN 0.091 nan 8.280 nan 0.000 0.517 60 F N 3.332 123.039 119.950 -0.405 0.000 2.436 60 F HA 0.459 4.986 4.527 0.001 0.000 0.340 60 F C 0.245 175.968 175.800 -0.127 0.000 1.113 60 F CA -0.877 56.990 58.000 -0.222 0.000 1.022 60 F CB 1.949 40.838 39.000 -0.185 0.000 1.128 60 F HN 0.169 nan 8.300 nan 0.000 0.466 61 V N 3.913 123.931 119.914 0.174 0.000 2.680 61 V HA 0.705 4.825 4.120 0.000 0.000 0.309 61 V C -1.460 174.663 176.094 0.048 0.000 1.052 61 V CA -0.603 61.793 62.300 0.161 0.000 0.908 61 V CB 1.785 33.785 31.823 0.294 0.000 1.001 61 V HN 0.936 nan 8.190 nan 0.000 0.431 62 C N 4.399 123.709 119.300 0.016 0.000 2.782 62 C HA 0.643 5.103 4.460 0.000 0.000 0.328 62 C C 0.825 175.836 174.990 0.035 0.000 1.145 62 C CA 0.161 59.118 59.018 -0.103 0.000 1.358 62 C CB 1.485 29.138 27.740 -0.146 0.000 1.841 62 C HN 1.081 nan 8.230 nan 0.000 0.477 63 S N 2.156 117.920 115.700 0.106 0.000 2.574 63 S HA 0.208 4.678 4.470 0.000 0.000 0.242 63 S C 0.241 174.924 174.600 0.138 0.000 0.982 63 S CA -0.038 58.272 58.200 0.184 0.000 0.977 63 S CB 0.071 63.474 63.200 0.340 0.000 0.814 63 S HN 0.981 nan 8.310 nan 0.000 0.464 64 S N 1.112 116.849 115.700 0.061 0.000 2.420 64 S HA 0.667 5.137 4.470 0.000 0.000 0.313 64 S C 0.903 175.520 174.600 0.027 0.000 1.079 64 S CA -0.264 57.961 58.200 0.043 0.000 1.104 64 S CB 0.882 64.082 63.200 0.001 0.000 0.969 64 S HN 0.513 nan 8.310 nan 0.000 0.471 65 A N 4.499 127.342 122.820 0.039 0.000 2.208 65 A HA 0.406 4.726 4.320 0.000 0.000 0.209 65 A C 1.285 178.878 177.584 0.016 0.000 1.161 65 A CA 0.665 52.719 52.037 0.029 0.000 0.782 65 A CB -0.661 18.361 19.000 0.036 0.000 0.816 65 A HN 0.882 nan 8.150 nan 0.000 0.477 66 G N -0.328 108.480 108.800 0.014 0.000 2.829 66 G HA2 0.179 4.139 3.960 0.000 0.000 0.173 66 G HA3 0.179 4.139 3.960 0.000 0.000 0.173 66 G C 0.648 175.537 174.900 -0.019 0.000 1.476 66 G CA 0.276 45.378 45.100 0.003 0.000 1.072 66 G HN 0.397 nan 8.290 nan 0.000 0.577 67 N N 0.266 118.946 118.700 -0.033 0.000 2.120 67 N HA -0.078 4.662 4.740 0.000 0.000 0.188 67 N C 2.362 177.814 175.510 -0.097 0.000 1.024 67 N CA 1.356 54.361 53.050 -0.075 0.000 0.852 67 N CB -0.109 38.312 38.487 -0.110 0.000 1.003 67 N HN 0.425 nan 8.380 nan 0.000 0.424 68 A N 0.571 123.340 122.820 -0.084 0.000 1.940 68 A HA -0.065 4.256 4.320 0.000 0.000 0.219 68 A C 2.352 179.877 177.584 -0.099 0.000 1.176 68 A CA 1.875 53.852 52.037 -0.100 0.000 0.631 68 A CB -1.285 17.671 19.000 -0.074 0.000 0.814 68 A HN 0.403 nan 8.150 nan 0.000 0.446 69 G N -1.121 107.640 108.800 -0.066 0.000 2.404 69 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 69 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 69 G C 1.510 176.385 174.900 -0.041 0.000 1.174 69 G CA 1.163 46.231 45.100 -0.053 0.000 0.780 69 G HN 0.320 nan 8.290 nan 0.000 0.537 70 M N 1.219 120.799 119.600 -0.033 0.000 2.159 70 M HA 0.030 4.511 4.480 0.000 0.000 0.263 70 M C 2.970 179.272 176.300 0.004 0.000 1.063 70 M CA 1.305 56.596 55.300 -0.015 0.000 1.110 70 M CB -1.135 31.447 32.600 -0.031 0.000 1.374 70 M HN 0.331 nan 8.290 nan 0.000 0.411 71 A N -0.036 122.765 122.820 -0.033 0.000 1.898 71 A HA 0.043 4.363 4.320 0.000 0.000 0.216 71 A C 2.427 180.005 177.584 -0.010 0.000 1.181 71 A CA 1.929 53.965 52.037 -0.001 0.000 0.620 71 A CB -0.857 18.107 19.000 -0.061 0.000 0.819 71 A HN 0.459 nan 8.150 nan 0.000 0.442 72 A N 0.110 122.876 122.820 -0.089 0.000 1.858 72 A HA 0.122 4.442 4.320 0.000 0.000 0.216 72 A C 2.560 180.076 177.584 -0.113 0.000 1.190 72 A CA 2.371 54.310 52.037 -0.162 0.000 0.617 72 A CB -1.254 17.633 19.000 -0.188 0.000 0.827 72 A HN 1.107 nan 8.150 nan 0.000 0.443 73 A N -1.351 121.440 122.820 -0.049 0.000 1.873 73 A HA -0.195 4.125 4.320 0.000 0.000 0.218 73 A C 2.191 179.773 177.584 -0.003 0.000 1.193 73 A CA 1.997 54.020 52.037 -0.023 0.000 0.629 73 A CB -1.037 17.967 19.000 0.007 0.000 0.826 73 A HN 0.815 nan 8.150 nan 0.000 0.447 74 Y N 0.619 120.882 120.300 -0.062 0.000 2.097 74 Y HA -0.147 4.404 4.550 0.001 0.000 0.282 74 Y C 2.711 178.584 175.900 -0.046 0.000 1.152 74 Y CA 1.544 59.617 58.100 -0.045 0.000 1.136 74 Y CB -0.795 37.642 38.460 -0.038 0.000 0.975 74 Y HN 0.311 nan 8.280 nan 0.000 0.498 75 A N 0.551 123.264 122.820 -0.178 0.000 1.908 75 A HA -0.154 4.166 4.320 0.000 0.000 0.218 75 A C 2.443 179.893 177.584 -0.223 0.000 1.181 75 A CA 2.177 54.069 52.037 -0.242 0.000 0.627 75 A CB -1.567 17.356 19.000 -0.129 0.000 0.818 75 A HN 0.656 nan 8.150 nan 0.000 0.445 76 A N -0.660 122.059 122.820 -0.169 0.000 1.933 76 A HA -0.151 4.169 4.320 0.000 0.000 0.218 76 A C 2.257 179.785 177.584 -0.093 0.000 1.175 76 A CA 1.629 53.633 52.037 -0.055 0.000 0.628 76 A CB -0.484 18.509 19.000 -0.011 0.000 0.814 76 A HN 0.539 nan 8.150 nan 0.000 0.444 77 R N -0.885 119.522 120.500 -0.155 0.000 2.070 77 R HA -0.157 4.184 4.340 0.000 0.000 0.233 77 R C 2.349 178.538 176.300 -0.185 0.000 1.137 77 R CA 1.636 57.645 56.100 -0.153 0.000 0.945 77 R CB -0.241 29.968 30.300 -0.152 0.000 0.845 77 R HN 0.497 nan 8.270 nan 0.000 0.430 78 Q N 0.366 119.978 119.800 -0.312 0.000 2.135 78 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 78 Q C 2.103 178.021 176.000 -0.136 0.000 0.981 78 Q CA 1.294 56.941 55.803 -0.260 0.000 0.856 78 Q CB -0.116 28.398 28.738 -0.373 0.000 0.902 78 Q HN 0.421 nan 8.270 nan 0.000 0.425 79 L N -0.943 120.218 121.223 -0.103 0.000 2.554 79 L HA 0.108 4.448 4.340 0.000 0.000 0.226 79 L C 1.157 178.010 176.870 -0.027 0.000 1.137 79 L CA 0.480 55.300 54.840 -0.034 0.000 0.863 79 L CB -0.207 41.872 42.059 0.033 0.000 0.985 79 L HN 0.341 nan 8.230 nan 0.000 0.451 80 G N 0.470 109.241 108.800 -0.048 0.000 2.147 80 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 80 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 80 G C -0.004 174.861 174.900 -0.058 0.000 1.005 80 G CA 0.106 45.176 45.100 -0.049 0.000 0.713 80 G HN 0.128 nan 8.290 nan 0.000 0.515 81 V N 0.898 120.781 119.914 -0.051 0.000 2.459 81 V HA 0.512 4.632 4.120 0.000 0.000 0.295 81 V C -1.640 174.349 176.094 -0.174 0.000 1.029 81 V CA -1.806 60.429 62.300 -0.108 0.000 0.874 81 V CB 2.004 33.774 31.823 -0.088 0.000 0.985 81 V HN 0.093 nan 8.190 nan 0.000 0.438 82 P HA 0.346 nan 4.420 nan 0.000 0.267 82 P C -0.879 175.979 177.300 -0.736 0.000 1.200 82 P CA 0.156 62.966 63.100 -0.483 0.000 0.772 82 P CB 0.612 31.991 31.700 -0.534 0.000 0.855 83 A N 1.607 124.107 122.820 -0.534 0.000 2.449 83 A HA 0.678 4.998 4.320 0.000 0.000 0.302 83 A C -0.796 176.678 177.584 -0.184 0.000 1.048 83 A CA -0.340 51.487 52.037 -0.351 0.000 0.708 83 A CB 1.152 20.081 19.000 -0.118 0.000 1.274 83 A HN 0.383 nan 8.150 nan 0.000 0.410 84 T N 3.444 118.004 114.554 0.009 0.000 2.809 84 T HA 0.508 4.858 4.350 0.000 0.000 0.284 84 T C -0.501 174.261 174.700 0.103 0.000 0.992 84 T CA -0.213 61.973 62.100 0.145 0.000 0.957 84 T CB 0.380 69.446 68.868 0.330 0.000 0.942 84 T HN 0.441 nan 8.240 nan 0.000 0.439 85 I N 4.123 124.736 120.570 0.073 0.000 2.354 85 I HA 0.478 4.649 4.170 0.000 0.000 0.292 85 I C 0.209 176.370 176.117 0.074 0.000 0.989 85 I CA -1.134 60.201 61.300 0.059 0.000 1.188 85 I CB 1.332 39.351 38.000 0.031 0.000 1.342 85 I HN 0.340 nan 8.210 nan 0.000 0.457 86 V N 7.945 127.909 119.914 0.084 0.000 2.417 86 V HA 0.812 4.933 4.120 0.000 0.000 0.291 86 V C -0.489 175.652 176.094 0.078 0.000 1.024 86 V CA -0.362 61.988 62.300 0.083 0.000 0.861 86 V CB 1.723 33.602 31.823 0.092 0.000 0.985 86 V HN 0.568 nan 8.190 nan 0.000 0.436 87 V N 4.088 124.040 119.914 0.065 0.000 2.962 87 V HA 0.836 4.957 4.120 0.000 0.000 0.313 87 V C -2.709 173.417 176.094 0.054 0.000 1.099 87 V CA -2.269 60.067 62.300 0.059 0.000 0.971 87 V CB 1.983 33.834 31.823 0.047 0.000 1.028 87 V HN 0.803 nan 8.190 nan 0.000 0.430 88 P HA 0.180 nan 4.420 nan 0.000 0.272 88 P C 1.072 178.394 177.300 0.036 0.000 1.240 88 P CA 0.606 63.733 63.100 0.045 0.000 0.791 88 P CB 1.040 32.767 31.700 0.045 0.000 0.978 89 G N 0.838 109.657 108.800 0.032 0.000 2.485 89 G HA2 -0.227 3.733 3.960 0.000 0.000 0.221 89 G HA3 -0.227 3.733 3.960 0.000 0.000 0.221 89 G C 1.047 175.962 174.900 0.024 0.000 1.115 89 G CA 1.269 46.385 45.100 0.026 0.000 0.751 89 G HN 0.677 nan 8.290 nan 0.000 0.567 90 T N -0.833 113.736 114.554 0.025 0.000 3.393 90 T HA 0.331 4.681 4.350 0.000 0.000 0.248 90 T C 0.318 175.032 174.700 0.023 0.000 0.992 90 T CA -0.171 61.942 62.100 0.023 0.000 0.929 90 T CB -0.095 68.786 68.868 0.022 0.000 1.065 90 T HN -0.024 nan 8.240 nan 0.000 0.597 91 T N 4.170 118.738 114.554 0.024 0.000 2.767 91 T HA 0.446 4.796 4.350 0.000 0.000 0.284 91 T C -2.471 172.241 174.700 0.020 0.000 0.973 91 T CA -1.223 60.891 62.100 0.024 0.000 0.996 91 T CB 1.122 70.007 68.868 0.027 0.000 0.927 91 T HN 0.153 nan 8.240 nan 0.000 0.456 92 P HA 0.105 nan 4.420 nan 0.000 0.264 92 P C 0.688 177.998 177.300 0.016 0.000 1.179 92 P CA -0.121 62.989 63.100 0.016 0.000 0.763 92 P CB 0.392 32.101 31.700 0.014 0.000 0.806 93 A N 3.612 126.441 122.820 0.015 0.000 1.948 93 A HA -0.202 4.118 4.320 0.000 0.000 0.220 93 A C 2.008 179.600 177.584 0.014 0.000 1.177 93 A CA 1.490 53.536 52.037 0.014 0.000 0.636 93 A CB -1.290 17.717 19.000 0.013 0.000 0.815 93 A HN 0.643 nan 8.150 nan 0.000 0.449 94 L N -0.660 120.570 121.223 0.013 0.000 1.994 94 L HA -0.183 4.157 4.340 0.000 0.000 0.208 94 L C 2.705 179.582 176.870 0.012 0.000 1.071 94 L CA 2.272 57.119 54.840 0.011 0.000 0.745 94 L CB -0.761 41.304 42.059 0.010 0.000 0.892 94 L HN 0.435 nan 8.230 nan 0.000 0.431 95 T N 0.456 115.017 114.554 0.013 0.000 2.699 95 T HA -0.251 4.099 4.350 0.000 0.000 0.268 95 T C 1.816 176.525 174.700 0.014 0.000 1.036 95 T CA 1.878 63.986 62.100 0.013 0.000 1.147 95 T CB -0.329 68.548 68.868 0.015 0.000 0.862 95 T HN 0.311 nan 8.240 nan 0.000 0.446 96 I N 0.706 121.286 120.570 0.017 0.000 2.394 96 I HA -0.124 4.046 4.170 0.000 0.000 0.251 96 I C 2.725 178.852 176.117 0.017 0.000 1.136 96 I CA 1.241 62.552 61.300 0.019 0.000 1.425 96 I CB -0.409 37.603 38.000 0.020 0.000 1.079 96 I HN 0.356 nan 8.210 nan 0.000 0.425 97 E N 1.537 121.746 120.200 0.015 0.000 2.072 97 E HA -0.218 4.132 4.350 0.000 0.000 0.191 97 E C 2.345 178.954 176.600 0.014 0.000 0.985 97 E CA 1.085 57.494 56.400 0.014 0.000 0.801 97 E CB 0.112 29.820 29.700 0.013 0.000 0.750 97 E HN 0.390 nan 8.360 nan 0.000 0.452 98 R N 0.040 120.548 120.500 0.013 0.000 2.092 98 R HA -0.047 4.293 4.340 0.000 0.000 0.231 98 R C 2.551 178.861 176.300 0.017 0.000 1.119 98 R CA 1.084 57.192 56.100 0.013 0.000 0.970 98 R CB -0.176 30.128 30.300 0.007 0.000 0.864 98 R HN 0.241 nan 8.270 nan 0.000 0.440 99 L N 0.607 121.839 121.223 0.015 0.000 2.005 99 L HA -0.168 4.172 4.340 0.000 0.000 0.207 99 L C 2.324 179.204 176.870 0.017 0.000 1.072 99 L CA 1.466 56.316 54.840 0.016 0.000 0.744 99 L CB -0.361 41.708 42.059 0.015 0.000 0.895 99 L HN 0.102 nan 8.230 nan 0.000 0.433 100 K N -0.092 120.319 120.400 0.017 0.000 2.103 100 K HA -0.167 4.153 4.320 0.000 0.000 0.207 100 K C 1.875 178.485 176.600 0.017 0.000 1.048 100 K CA 1.280 57.577 56.287 0.017 0.000 0.930 100 K CB -0.126 32.385 32.500 0.017 0.000 0.716 100 K HN 0.247 nan 8.250 nan 0.000 0.444 101 N N 0.976 119.687 118.700 0.019 0.000 2.289 101 N HA -0.123 4.618 4.740 0.000 0.000 0.184 101 N C 0.953 176.481 175.510 0.029 0.000 1.016 101 N CA 0.901 53.965 53.050 0.022 0.000 0.872 101 N CB 0.044 38.544 38.487 0.023 0.000 0.973 101 N HN 0.176 nan 8.380 nan 0.000 0.433 102 E N -0.038 120.183 120.200 0.034 0.000 2.494 102 E HA 0.085 4.435 4.350 0.000 0.000 0.193 102 E C 0.733 177.340 176.600 0.013 0.000 1.074 102 E CA 0.033 56.460 56.400 0.045 0.000 0.867 102 E CB -0.379 29.360 29.700 0.066 0.000 0.924 102 E HN 0.349 nan 8.360 nan 0.000 0.502 103 G N 1.188 109.991 108.800 0.006 0.000 2.198 103 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 103 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 103 G C 0.335 175.222 174.900 -0.022 0.000 1.025 103 G CA 0.412 45.507 45.100 -0.008 0.000 0.769 103 G HN 0.493 nan 8.290 nan 0.000 0.507 104 A N -0.464 122.347 122.820 -0.016 0.000 2.312 104 A HA 0.906 5.227 4.320 0.000 0.000 0.328 104 A C 0.559 178.142 177.584 -0.001 0.000 1.158 104 A CA 0.653 52.673 52.037 -0.028 0.000 0.821 104 A CB 1.166 20.150 19.000 -0.027 0.000 1.170 104 A HN 1.659 nan 8.150 nan 0.000 0.490 105 T N -0.853 113.708 114.554 0.012 0.000 2.910 105 T HA 0.362 4.712 4.350 0.000 0.000 0.293 105 T C -0.290 174.443 174.700 0.056 0.000 1.015 105 T CA -0.321 61.806 62.100 0.046 0.000 1.094 105 T CB 0.461 69.379 68.868 0.083 0.000 0.968 105 T HN 1.174 nan 8.240 nan 0.000 0.521 106 C N 5.691 125.023 119.300 0.053 0.000 2.316 106 C HA 0.687 5.147 4.460 0.000 0.000 0.324 106 C C -0.275 174.750 174.990 0.058 0.000 1.226 106 C CA -0.914 58.136 59.018 0.052 0.000 1.450 106 C CB -0.511 27.252 27.740 0.038 0.000 2.123 106 C HN 1.077 nan 8.230 nan 0.000 0.454 107 K N 4.617 125.058 120.400 0.069 0.000 2.276 107 K HA 0.576 4.896 4.320 0.000 0.000 0.285 107 K C -0.738 175.894 176.600 0.054 0.000 1.062 107 K CA -0.202 56.123 56.287 0.064 0.000 0.918 107 K CB 0.774 33.321 32.500 0.078 0.000 1.055 107 K HN 0.578 nan 8.250 nan 0.000 0.477 108 V N 6.461 126.401 119.914 0.044 0.000 2.350 108 V HA 0.326 4.447 4.120 0.000 0.000 0.276 108 V C 0.253 176.369 176.094 0.035 0.000 1.028 108 V CA -0.877 61.446 62.300 0.039 0.000 0.860 108 V CB 0.606 32.448 31.823 0.032 0.000 0.990 108 V HN 0.637 nan 8.190 nan 0.000 0.453 109 V N 2.680 122.617 119.914 0.038 0.000 3.406 109 V HA 0.955 5.076 4.120 0.000 0.000 0.305 109 V C 0.960 177.073 176.094 0.032 0.000 1.136 109 V CA -0.193 62.127 62.300 0.034 0.000 1.011 109 V CB 0.839 32.686 31.823 0.040 0.000 1.221 109 V HN 0.800 nan 8.190 nan 0.000 0.454 110 G N -0.418 108.399 108.800 0.029 0.000 2.611 110 G HA2 0.333 4.293 3.960 0.000 0.000 0.273 110 G HA3 0.333 4.293 3.960 0.000 0.000 0.273 110 G C -0.239 174.679 174.900 0.030 0.000 1.305 110 G CA -0.689 44.426 45.100 0.026 0.000 1.010 110 G HN 0.862 nan 8.290 nan 0.000 0.509 111 E N -0.502 119.714 120.200 0.026 0.000 2.299 111 E HA 0.390 4.740 4.350 0.000 0.000 0.272 111 E C -0.570 176.048 176.600 0.030 0.000 1.043 111 E CA 0.283 56.699 56.400 0.027 0.000 0.895 111 E CB 0.601 30.314 29.700 0.022 0.000 1.011 111 E HN 0.273 nan 8.360 nan 0.000 0.432 112 L N 3.892 125.136 121.223 0.035 0.000 5.624 112 L HA -0.122 4.218 4.340 0.000 0.000 0.236 112 L C 0.188 177.091 176.870 0.056 0.000 1.222 112 L CA -0.146 54.718 54.840 0.040 0.000 0.818 112 L CB 0.270 42.353 42.059 0.040 0.000 1.495 112 L HN 0.677 nan 8.230 nan 0.000 0.292 113 L N 1.993 123.250 121.223 0.057 0.000 2.465 113 L HA -0.046 4.294 4.340 0.000 0.000 0.224 113 L C 1.547 178.485 176.870 0.113 0.000 1.145 113 L CA 1.116 56.003 54.840 0.079 0.000 0.834 113 L CB 0.005 42.104 42.059 0.066 0.000 0.944 113 L HN 0.649 nan 8.230 nan 0.000 0.451 114 D N -0.570 119.887 120.400 0.095 0.000 2.349 114 D HA -0.143 4.497 4.640 0.000 0.000 0.215 114 D C 1.689 178.086 176.300 0.163 0.000 1.016 114 D CA 0.408 54.485 54.000 0.129 0.000 0.870 114 D CB 0.567 41.408 40.800 0.068 0.000 0.917 114 D HN 0.458 nan 8.370 nan 0.000 0.524 115 E N 0.166 120.435 120.200 0.114 0.000 2.102 115 E HA -0.040 4.310 4.350 0.000 0.000 0.190 115 E C 1.990 178.646 176.600 0.093 0.000 0.971 115 E CA 0.421 56.873 56.400 0.087 0.000 0.821 115 E CB 0.226 29.961 29.700 0.058 0.000 0.777 115 E HN 0.102 nan 8.360 nan 0.000 0.460 116 A N 1.126 124.014 122.820 0.113 0.000 1.865 116 A HA -0.206 4.114 4.320 0.000 0.000 0.217 116 A C 2.012 179.681 177.584 0.141 0.000 1.191 116 A CA 1.473 53.579 52.037 0.115 0.000 0.623 116 A CB -1.047 18.027 19.000 0.123 0.000 0.826 116 A HN 0.507 nan 8.150 nan 0.000 0.444 117 F N 0.930 120.917 119.950 0.061 0.000 2.091 117 F HA -0.236 4.291 4.527 0.000 0.000 0.299 117 F C 2.120 177.923 175.800 0.005 0.000 1.103 117 F CA 2.449 60.485 58.000 0.060 0.000 1.228 117 F CB -0.398 38.624 39.000 0.037 0.000 0.984 117 F HN 0.289 nan 8.300 nan 0.000 0.477 118 E N 0.390 120.566 120.200 -0.040 0.000 2.070 118 E HA -0.234 4.116 4.350 0.000 0.000 0.197 118 E C 2.046 178.535 176.600 -0.184 0.000 1.004 118 E CA 1.612 57.930 56.400 -0.137 0.000 0.805 118 E CB -0.795 28.914 29.700 0.016 0.000 0.744 118 E HN 0.442 nan 8.360 nan 0.000 0.451 119 L N -0.129 121.040 121.223 -0.089 0.000 2.093 119 L HA 0.017 4.357 4.340 0.000 0.000 0.208 119 L C 2.023 178.851 176.870 -0.070 0.000 1.085 119 L CA 2.062 56.863 54.840 -0.065 0.000 0.755 119 L CB -0.904 41.149 42.059 -0.009 0.000 0.904 119 L HN 0.137 nan 8.230 nan 0.000 0.435 120 A N -0.696 122.089 122.820 -0.059 0.000 1.877 120 A HA -0.164 4.156 4.320 0.000 0.000 0.216 120 A C 2.234 179.768 177.584 -0.084 0.000 1.186 120 A CA 1.523 53.579 52.037 0.032 0.000 0.620 120 A CB -0.473 18.628 19.000 0.170 0.000 0.822 120 A HN 0.337 nan 8.150 nan 0.000 0.443 121 K N 0.005 120.154 120.400 -0.419 0.000 2.097 121 K HA -0.037 4.283 4.320 0.000 0.000 0.206 121 K C 2.200 178.629 176.600 -0.284 0.000 1.049 121 K CA 1.371 57.331 56.287 -0.546 0.000 0.933 121 K CB -0.788 31.194 32.500 -0.863 0.000 0.717 121 K HN 0.467 nan 8.250 nan 0.000 0.442 122 A N 1.146 123.830 122.820 -0.226 0.000 1.897 122 A HA -0.057 4.263 4.320 0.000 0.000 0.215 122 A C 2.318 179.810 177.584 -0.154 0.000 1.181 122 A CA 0.927 52.865 52.037 -0.166 0.000 0.620 122 A CB -0.537 18.378 19.000 -0.142 0.000 0.821 122 A HN 0.174 nan 8.150 nan 0.000 0.443 123 L N -0.684 120.463 121.223 -0.125 0.000 2.083 123 L HA -0.201 4.139 4.340 0.000 0.000 0.209 123 L C 3.060 179.858 176.870 -0.121 0.000 1.083 123 L CA 1.023 55.758 54.840 -0.175 0.000 0.752 123 L CB -0.554 41.492 42.059 -0.021 0.000 0.899 123 L HN 0.446 nan 8.230 nan 0.000 0.433 124 A N 0.158 123.004 122.820 0.044 0.000 1.873 124 A HA -0.240 4.080 4.320 0.000 0.000 0.215 124 A C 2.393 179.970 177.584 -0.012 0.000 1.186 124 A CA 1.907 54.015 52.037 0.118 0.000 0.616 124 A CB -0.376 18.694 19.000 0.116 0.000 0.823 124 A HN 0.304 nan 8.150 nan 0.000 0.442 125 K N -0.039 120.313 120.400 -0.080 0.000 2.025 125 K HA -0.099 4.221 4.320 0.000 0.000 0.207 125 K C 1.392 177.916 176.600 -0.127 0.000 1.049 125 K CA 1.738 57.969 56.287 -0.094 0.000 0.933 125 K CB -0.261 32.176 32.500 -0.105 0.000 0.714 125 K HN 0.617 nan 8.250 nan 0.000 0.438 126 N N 0.320 118.909 118.700 -0.184 0.000 2.521 126 N HA -0.015 4.725 4.740 0.000 0.000 0.188 126 N C -0.707 174.606 175.510 -0.327 0.000 1.146 126 N CA -0.090 52.824 53.050 -0.227 0.000 0.893 126 N CB 0.206 38.554 38.487 -0.231 0.000 0.975 126 N HN 0.131 nan 8.380 nan 0.000 0.451 127 N N 1.075 119.527 118.700 -0.414 0.000 2.461 127 N HA 0.251 4.991 4.740 0.000 0.000 0.284 127 N C -2.908 172.448 175.510 -0.257 0.000 1.049 127 N CA -1.243 51.453 53.050 -0.590 0.000 0.889 127 N CB 2.058 39.587 38.487 -1.597 0.000 1.365 127 N HN -0.148 nan 8.380 nan 0.000 0.499 128 P HA 0.063 nan 4.420 nan 0.000 0.261 128 P C 0.943 178.315 177.300 0.121 0.000 1.183 128 P CA 0.817 63.917 63.100 0.001 0.000 0.761 128 P CB 0.400 32.093 31.700 -0.011 0.000 0.785 129 G N 0.988 109.852 108.800 0.107 0.000 2.176 129 G HA2 -0.221 3.739 3.960 0.000 0.000 0.253 129 G HA3 -0.221 3.739 3.960 0.000 0.000 0.253 129 G C -0.372 174.594 174.900 0.111 0.000 0.979 129 G CA -0.639 44.521 45.100 0.101 0.000 0.641 129 G HN 0.342 nan 8.290 nan 0.000 0.530 130 W N -0.011 121.201 121.300 -0.146 0.000 2.261 130 W HA 0.621 5.282 4.660 0.000 0.000 0.323 130 W C 0.236 176.633 176.519 -0.205 0.000 1.243 130 W CA -0.600 56.653 57.345 -0.153 0.000 1.210 130 W CB 1.339 30.720 29.460 -0.131 0.000 1.149 130 W HN 0.161 nan 8.180 nan 0.000 0.562 131 V N 4.175 124.034 119.914 -0.091 0.000 2.638 131 V HA 0.183 4.303 4.120 0.000 0.000 0.306 131 V C -1.063 175.095 176.094 0.106 0.000 1.052 131 V CA -1.426 60.771 62.300 -0.171 0.000 0.885 131 V CB 1.297 32.807 31.823 -0.521 0.000 0.999 131 V HN 0.300 nan 8.190 nan 0.000 0.424 132 Y N 5.583 125.883 120.300 -0.001 0.000 2.316 132 Y HA 0.623 5.173 4.550 0.000 0.000 0.331 132 Y C -0.115 175.829 175.900 0.073 0.000 1.083 132 Y CA -0.516 57.611 58.100 0.045 0.000 1.206 132 Y CB 0.918 39.373 38.460 -0.008 0.000 1.195 132 Y HN 0.544 nan 8.280 nan 0.000 0.497 133 I N 9.734 129.888 120.570 -0.693 0.000 2.328 133 I HA 0.310 4.480 4.170 0.000 0.000 0.287 133 I C -2.251 173.215 176.117 -1.085 0.000 1.012 133 I CA -2.080 58.751 61.300 -0.781 0.000 1.195 133 I CB 1.280 38.962 38.000 -0.530 0.000 1.350 133 I HN 0.495 nan 8.210 nan 0.000 0.464 134 P HA 0.297 nan 4.420 nan 0.000 0.282 134 P C -2.337 174.730 177.300 -0.388 0.000 1.259 134 P CA -1.737 61.085 63.100 -0.463 0.000 0.826 134 P CB 1.149 32.725 31.700 -0.207 0.000 1.064 135 P HA -0.012 nan 4.420 nan 0.000 0.224 135 P C 0.680 178.063 177.300 0.137 0.000 1.157 135 P CA 1.159 64.239 63.100 -0.032 0.000 0.799 135 P CB -0.057 31.724 31.700 0.135 0.000 0.809 136 F N -3.106 116.877 119.950 0.054 0.000 2.801 136 F HA 0.430 4.957 4.527 0.000 0.000 0.381 136 F C 0.190 176.149 175.800 0.264 0.000 0.861 136 F CA -0.484 57.621 58.000 0.175 0.000 1.039 136 F CB -0.773 38.360 39.000 0.221 0.000 1.041 136 F HN -0.362 nan 8.300 nan 0.000 0.596 137 D N 2.844 123.000 120.400 -0.407 0.000 2.608 137 D HA 0.174 4.815 4.640 0.000 0.000 0.224 137 D C -1.052 175.229 176.300 -0.032 0.000 1.123 137 D CA 0.684 54.685 54.000 0.003 0.000 1.030 137 D CB -0.328 40.365 40.800 -0.178 0.000 1.093 137 D HN 0.432 nan 8.370 nan 0.000 0.497 138 D N 1.352 121.609 120.400 -0.238 0.000 2.937 138 D HA 0.106 4.746 4.640 0.000 0.000 0.215 138 D C -2.224 173.311 176.300 -1.275 0.000 1.274 138 D CA -1.521 52.182 54.000 -0.494 0.000 0.869 138 D CB 2.383 43.100 40.800 -0.138 0.000 1.675 138 D HN -0.101 nan 8.370 nan 0.000 0.538 139 P HA -0.067 nan 4.420 nan 0.000 0.216 139 P C 1.744 178.742 177.300 -0.503 0.000 1.150 139 P CA 0.912 63.283 63.100 -1.216 0.000 0.843 139 P CB 0.387 31.783 31.700 -0.507 0.000 0.787 140 L N -1.676 119.396 121.223 -0.252 0.000 2.141 140 L HA -0.123 4.217 4.340 0.000 0.000 0.209 140 L C 2.374 179.276 176.870 0.054 0.000 1.094 140 L CA 1.125 55.966 54.840 0.002 0.000 0.763 140 L CB -0.608 41.474 42.059 0.040 0.000 0.908 140 L HN -0.047 nan 8.230 nan 0.000 0.437 141 I N -1.294 119.193 120.570 -0.138 0.000 2.252 141 I HA -0.270 3.901 4.170 0.000 0.000 0.245 141 I C 2.339 178.304 176.117 -0.253 0.000 1.102 141 I CA 1.149 62.313 61.300 -0.227 0.000 1.385 141 I CB -0.351 37.493 38.000 -0.261 0.000 1.064 141 I HN 0.371 nan 8.210 nan 0.000 0.414 142 W N 1.172 122.431 121.300 -0.070 0.000 2.355 142 W HA -0.188 4.472 4.660 0.000 0.000 0.309 142 W C 2.465 178.985 176.519 0.001 0.000 1.206 142 W CA 0.997 58.336 57.345 -0.010 0.000 1.284 142 W CB -1.384 28.110 29.460 0.058 0.000 1.145 142 W HN 0.267 nan 8.180 nan 0.000 0.502 143 E N 0.001 120.317 120.200 0.193 0.000 2.085 143 E HA -0.144 4.207 4.350 0.000 0.000 0.194 143 E C 2.487 179.066 176.600 -0.035 0.000 0.994 143 E CA 1.800 58.258 56.400 0.097 0.000 0.801 143 E CB -0.642 29.124 29.700 0.111 0.000 0.743 143 E HN 0.154 nan 8.360 nan 0.000 0.453 144 G N -0.133 108.652 108.800 -0.025 0.000 2.418 144 G HA2 -0.262 3.699 3.960 0.000 0.000 0.217 144 G HA3 -0.262 3.699 3.960 0.000 0.000 0.217 144 G C 1.232 176.145 174.900 0.021 0.000 1.158 144 G CA 0.995 46.044 45.100 -0.084 0.000 0.771 144 G HN 0.296 nan 8.290 nan 0.000 0.545 145 H N 0.965 120.081 119.070 0.077 0.000 2.421 145 H HA 0.070 4.626 4.556 0.001 0.000 0.298 145 H C 2.848 178.176 175.328 -0.001 0.000 1.087 145 H CA 0.710 56.803 56.048 0.076 0.000 1.330 145 H CB -0.721 29.146 29.762 0.176 0.000 1.388 145 H HN 0.367 nan 8.280 nan 0.000 0.526 146 A N 0.835 123.732 122.820 0.129 0.000 2.139 146 A HA -0.199 4.121 4.320 0.000 0.000 0.221 146 A C 2.568 180.144 177.584 -0.013 0.000 1.159 146 A CA 1.639 53.704 52.037 0.046 0.000 0.662 146 A CB -0.704 18.318 19.000 0.038 0.000 0.796 146 A HN 0.563 nan 8.150 nan 0.000 0.463 147 S N -0.200 115.469 115.700 -0.052 0.000 2.419 147 S HA -0.143 4.328 4.470 0.000 0.000 0.235 147 S C 1.817 176.378 174.600 -0.065 0.000 1.019 147 S CA 1.193 59.342 58.200 -0.086 0.000 0.982 147 S CB -0.673 62.400 63.200 -0.211 0.000 0.789 147 S HN 0.586 nan 8.310 nan 0.000 0.490 148 I N 1.222 121.759 120.570 -0.056 0.000 2.394 148 I HA -0.101 4.069 4.170 0.000 0.000 0.251 148 I C 1.840 177.954 176.117 -0.005 0.000 1.136 148 I CA 0.986 62.269 61.300 -0.027 0.000 1.425 148 I CB 0.010 37.991 38.000 -0.031 0.000 1.079 148 I HN 0.216 nan 8.210 nan 0.000 0.425 149 V N 0.566 120.473 119.914 -0.012 0.000 2.788 149 V HA -0.189 3.931 4.120 0.000 0.000 0.251 149 V C 2.347 178.388 176.094 -0.089 0.000 1.068 149 V CA 1.452 63.747 62.300 -0.009 0.000 1.090 149 V CB -0.710 31.107 31.823 -0.009 0.000 0.710 149 V HN 0.384 nan 8.190 nan 0.000 0.467 150 K N 0.506 120.856 120.400 -0.082 0.000 2.148 150 K HA -0.175 4.146 4.320 0.000 0.000 0.204 150 K C 2.041 178.601 176.600 -0.067 0.000 1.050 150 K CA 1.500 57.724 56.287 -0.105 0.000 0.942 150 K CB 0.023 32.485 32.500 -0.064 0.000 0.724 150 K HN 0.582 nan 8.250 nan 0.000 0.446 151 E N 0.398 120.588 120.200 -0.016 0.000 2.072 151 E HA -0.166 4.184 4.350 0.000 0.000 0.190 151 E C 1.951 178.561 176.600 0.016 0.000 0.982 151 E CA 0.631 57.039 56.400 0.014 0.000 0.803 151 E CB 0.019 29.743 29.700 0.040 0.000 0.755 151 E HN 0.112 nan 8.360 nan 0.000 0.453 152 L N 1.499 122.742 121.223 0.033 0.000 2.012 152 L HA -0.208 4.132 4.340 0.000 0.000 0.210 152 L C 2.304 179.262 176.870 0.147 0.000 1.073 152 L CA 1.711 56.622 54.840 0.118 0.000 0.748 152 L CB -0.635 41.561 42.059 0.229 0.000 0.891 152 L HN -0.025 nan 8.230 nan 0.000 0.431 153 K N 0.162 120.493 120.400 -0.115 0.000 2.097 153 K HA -0.170 4.150 4.320 0.000 0.000 0.206 153 K C 1.900 178.486 176.600 -0.025 0.000 1.049 153 K CA 1.552 57.658 56.287 -0.301 0.000 0.933 153 K CB -0.103 32.033 32.500 -0.607 0.000 0.717 153 K HN 0.465 nan 8.250 nan 0.000 0.442 154 E N -1.111 119.083 120.200 -0.011 0.000 2.152 154 E HA -0.082 4.268 4.350 0.000 0.000 0.192 154 E C 1.588 178.249 176.600 0.101 0.000 0.983 154 E CA 1.499 57.924 56.400 0.041 0.000 0.818 154 E CB 0.080 29.796 29.700 0.026 0.000 0.758 154 E HN 0.314 nan 8.360 nan 0.000 0.467 155 T N 1.242 115.839 114.554 0.073 0.000 2.953 155 T HA 0.099 4.449 4.350 0.000 0.000 0.247 155 T C 0.923 175.573 174.700 -0.084 0.000 1.029 155 T CA 0.071 62.188 62.100 0.029 0.000 1.144 155 T CB 0.038 68.873 68.868 -0.055 0.000 0.870 155 T HN -0.048 nan 8.240 nan 0.000 0.446 156 L N 0.973 122.143 121.223 -0.088 0.000 2.461 156 L HA 0.111 4.451 4.340 0.000 0.000 0.272 156 L C 1.076 178.017 176.870 0.119 0.000 1.197 156 L CA -0.223 54.468 54.840 -0.248 0.000 0.836 156 L CB 0.523 42.508 42.059 -0.125 0.000 1.105 156 L HN 0.424 nan 8.230 nan 0.000 0.477 157 W N 0.512 121.796 121.300 -0.027 0.000 2.418 157 W HA 0.004 4.664 4.660 0.001 0.000 0.292 157 W C 0.744 177.287 176.519 0.041 0.000 1.213 157 W CA -0.404 56.947 57.345 0.011 0.000 1.283 157 W CB 0.217 29.674 29.460 -0.006 0.000 1.119 157 W HN 0.537 nan 8.180 nan 0.000 0.542 158 E N -0.155 120.169 120.200 0.207 0.000 2.359 158 E HA 0.187 4.537 4.350 0.000 0.000 0.266 158 E C -0.808 175.733 176.600 -0.098 0.000 0.920 158 E CA -1.057 55.401 56.400 0.096 0.000 0.788 158 E CB 1.738 31.474 29.700 0.059 0.000 1.279 158 E HN -0.293 nan 8.360 nan 0.000 0.438 159 K N 2.945 123.208 120.400 -0.230 0.000 2.447 159 K HA 0.102 4.422 4.320 0.000 0.000 0.281 159 K C -2.084 174.142 176.600 -0.623 0.000 1.031 159 K CA -1.167 54.622 56.287 -0.830 0.000 1.019 159 K CB 0.275 32.386 32.500 -0.649 0.000 0.918 159 K HN 0.176 nan 8.250 nan 0.000 0.476 160 P HA 0.009 nan 4.420 nan 0.000 0.270 160 P C 0.259 177.408 177.300 -0.251 0.000 1.223 160 P CA -0.165 62.728 63.100 -0.345 0.000 0.785 160 P CB 0.998 32.534 31.700 -0.272 0.000 0.923 161 G N 0.221 108.941 108.800 -0.133 0.000 2.494 161 G HA2 0.320 4.280 3.960 0.000 0.000 0.216 161 G HA3 0.320 4.280 3.960 0.000 0.000 0.216 161 G C 0.348 175.211 174.900 -0.062 0.000 1.140 161 G CA 0.799 45.842 45.100 -0.095 0.000 0.801 161 G HN 0.904 nan 8.290 nan 0.000 0.536 162 A N -1.105 121.684 122.820 -0.051 0.000 2.586 162 A HA 0.655 4.976 4.320 0.000 0.000 0.291 162 A C -1.800 175.784 177.584 -0.000 0.000 1.062 162 A CA -0.664 51.371 52.037 -0.003 0.000 0.666 162 A CB 0.616 19.622 19.000 0.010 0.000 1.281 162 A HN 0.143 nan 8.150 nan 0.000 0.421 163 I N 0.808 121.396 120.570 0.031 0.000 2.466 163 I HA 0.608 4.779 4.170 0.000 0.000 0.289 163 I C 0.324 176.446 176.117 0.008 0.000 1.026 163 I CA -0.644 60.666 61.300 0.017 0.000 1.078 163 I CB 2.032 40.051 38.000 0.032 0.000 1.249 163 I HN 0.839 nan 8.210 nan 0.000 0.429 164 A N 8.199 131.004 122.820 -0.025 0.000 2.288 164 A HA 0.888 5.208 4.320 0.000 0.000 0.320 164 A C -0.678 176.859 177.584 -0.079 0.000 1.217 164 A CA -0.407 51.607 52.037 -0.038 0.000 0.840 164 A CB 0.996 19.964 19.000 -0.054 0.000 1.179 164 A HN 0.618 nan 8.150 nan 0.000 0.504 165 L N 0.308 121.476 121.223 -0.092 0.000 2.491 165 L HA 0.876 5.216 4.340 0.000 0.000 0.254 165 L C -0.298 176.484 176.870 -0.146 0.000 1.048 165 L CA -0.548 54.200 54.840 -0.154 0.000 0.855 165 L CB 0.809 42.738 42.059 -0.215 0.000 1.466 165 L HN 0.736 nan 8.230 nan 0.000 0.409 166 S N 0.076 115.667 115.700 -0.181 0.000 2.651 166 S HA 0.875 5.345 4.470 0.000 0.000 0.291 166 S C -0.369 174.117 174.600 -0.189 0.000 1.141 166 S CA -0.642 57.473 58.200 -0.142 0.000 1.027 166 S CB 1.957 65.094 63.200 -0.106 0.000 1.043 166 S HN 0.593 nan 8.310 nan 0.000 0.530 167 V N 1.950 121.769 119.914 -0.158 0.000 2.483 167 V HA 0.645 4.765 4.120 0.000 0.000 0.297 167 V C 0.918 176.915 176.094 -0.162 0.000 1.027 167 V CA -0.172 61.998 62.300 -0.217 0.000 0.855 167 V CB 1.064 32.697 31.823 -0.317 0.000 0.995 167 V HN 1.147 nan 8.190 nan 0.000 0.424 168 G N 3.234 111.918 108.800 -0.194 0.000 2.571 168 G HA2 0.306 4.266 3.960 0.000 0.000 0.225 168 G HA3 0.306 4.266 3.960 0.000 0.000 0.225 168 G C 1.211 175.856 174.900 -0.425 0.000 1.731 168 G CA 0.740 45.715 45.100 -0.209 0.000 0.858 168 G HN 0.865 nan 8.290 nan 0.000 0.611 169 G N -0.944 107.356 108.800 -0.833 0.000 2.662 169 G HA2 0.387 4.347 3.960 0.000 0.000 0.212 169 G HA3 0.387 4.347 3.960 0.000 0.000 0.212 169 G C 1.131 175.552 174.900 -0.798 0.000 1.141 169 G CA 0.916 44.992 45.100 -1.707 0.000 0.797 169 G HN 1.797 nan 8.290 nan 0.000 0.531 170 G N -1.016 107.516 108.800 -0.446 0.000 2.168 170 G HA2 -0.083 3.877 3.960 0.000 0.000 0.197 170 G HA3 -0.083 3.877 3.960 0.000 0.000 0.197 170 G C 1.268 176.129 174.900 -0.065 0.000 0.997 170 G CA 0.636 45.575 45.100 -0.268 0.000 0.658 170 G HN 0.916 nan 8.290 nan 0.000 0.513 171 G N 0.731 109.650 108.800 0.198 0.000 2.459 171 G HA2 0.039 3.999 3.960 0.000 0.000 0.217 171 G HA3 0.039 3.999 3.960 0.000 0.000 0.217 171 G C 1.785 176.970 174.900 0.476 0.000 1.183 171 G CA 1.727 47.137 45.100 0.517 0.000 0.776 171 G HN 1.104 nan 8.290 nan 0.000 0.552 172 L N 0.482 121.861 121.223 0.261 0.000 2.012 172 L HA 0.007 4.347 4.340 0.000 0.000 0.210 172 L C 2.468 179.266 176.870 -0.120 0.000 1.073 172 L CA 1.485 56.263 54.840 -0.103 0.000 0.748 172 L CB -0.553 41.097 42.059 -0.682 0.000 0.891 172 L HN 0.183 nan 8.230 nan 0.000 0.431 173 L N -0.652 120.455 121.223 -0.195 0.000 2.043 173 L HA -0.300 4.041 4.340 0.000 0.000 0.212 173 L C 2.463 179.211 176.870 -0.203 0.000 1.075 173 L CA 2.397 57.088 54.840 -0.247 0.000 0.752 173 L CB -1.157 40.664 42.059 -0.397 0.000 0.891 173 L HN 0.503 nan 8.230 nan 0.000 0.432 174 C N -0.116 119.060 119.300 -0.208 0.000 2.440 174 C HA -0.022 4.439 4.460 0.000 0.000 0.278 174 C C 2.842 177.772 174.990 -0.099 0.000 1.295 174 C CA 0.589 59.428 59.018 -0.297 0.000 1.738 174 C CB -1.573 25.687 27.740 -0.799 0.000 1.987 174 C HN 0.742 nan 8.230 nan 0.000 0.492 175 G N 0.427 109.270 108.800 0.073 0.000 2.394 175 G HA2 -0.121 3.839 3.960 0.000 0.000 0.215 175 G HA3 -0.121 3.839 3.960 0.000 0.000 0.215 175 G C 1.792 176.716 174.900 0.040 0.000 1.165 175 G CA 1.205 46.398 45.100 0.155 0.000 0.784 175 G HN 0.501 nan 8.290 nan 0.000 0.535 176 V N -0.086 119.813 119.914 -0.025 0.000 2.515 176 V HA -0.092 4.028 4.120 0.000 0.000 0.250 176 V C 2.577 178.610 176.094 -0.102 0.000 1.058 176 V CA 1.895 64.162 62.300 -0.054 0.000 1.064 176 V CB -0.389 31.388 31.823 -0.078 0.000 0.675 176 V HN 0.131 nan 8.190 nan 0.000 0.461 177 V N 1.096 120.901 119.914 -0.182 0.000 2.270 177 V HA -0.298 3.822 4.120 0.000 0.000 0.245 177 V C 2.783 178.753 176.094 -0.207 0.000 1.043 177 V CA 2.677 64.766 62.300 -0.351 0.000 1.014 177 V CB -0.850 30.740 31.823 -0.388 0.000 0.645 177 V HN 0.796 nan 8.190 nan 0.000 0.447 178 Q N 0.535 120.276 119.800 -0.099 0.000 2.096 178 Q HA -0.185 4.156 4.340 0.000 0.000 0.204 178 Q C 2.159 178.148 176.000 -0.018 0.000 0.982 178 Q CA 2.378 58.167 55.803 -0.023 0.000 0.850 178 Q CB -0.635 28.131 28.738 0.048 0.000 0.901 178 Q HN 0.586 nan 8.270 nan 0.000 0.422 179 G N 1.074 109.862 108.800 -0.021 0.000 2.408 179 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 179 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 179 G C 1.406 176.285 174.900 -0.034 0.000 1.150 179 G CA 0.780 45.863 45.100 -0.029 0.000 0.776 179 G HN 0.326 nan 8.290 nan 0.000 0.542 180 L N -0.293 120.928 121.223 -0.002 0.000 2.056 180 L HA -0.088 4.252 4.340 0.000 0.000 0.207 180 L C 3.144 180.073 176.870 0.098 0.000 1.078 180 L CA 1.081 55.983 54.840 0.103 0.000 0.749 180 L CB -0.401 41.757 42.059 0.164 0.000 0.901 180 L HN 0.264 nan 8.230 nan 0.000 0.433 181 Q N -0.124 119.709 119.800 0.056 0.000 2.079 181 Q HA -0.211 4.129 4.340 0.000 0.000 0.200 181 Q C 2.049 178.061 176.000 0.020 0.000 0.974 181 Q CA 1.390 57.234 55.803 0.069 0.000 0.840 181 Q CB -0.080 28.693 28.738 0.058 0.000 0.898 181 Q HN 0.509 nan 8.270 nan 0.000 0.430 182 E N -0.299 119.892 120.200 -0.015 0.000 2.204 182 E HA -0.159 4.192 4.350 0.000 0.000 0.195 182 E C 1.470 178.015 176.600 -0.092 0.000 0.990 182 E CA 0.888 57.263 56.400 -0.041 0.000 0.821 182 E CB 0.033 29.706 29.700 -0.045 0.000 0.750 182 E HN 0.348 nan 8.360 nan 0.000 0.477 183 C N -0.168 119.035 119.300 -0.162 0.000 2.791 183 C HA 0.296 4.756 4.460 0.000 0.000 0.270 183 C C 1.554 176.381 174.990 -0.273 0.000 1.257 183 C CA 0.265 59.091 59.018 -0.321 0.000 1.699 183 C CB -0.535 26.804 27.740 -0.668 0.000 1.904 183 C HN 0.671 nan 8.230 nan 0.000 0.603 184 G N -0.502 108.258 108.800 -0.066 0.000 2.132 184 G HA2 -0.246 3.714 3.960 0.000 0.000 0.234 184 G HA3 -0.246 3.714 3.960 0.000 0.000 0.234 184 G C 0.026 175.096 174.900 0.283 0.000 0.989 184 G CA 0.022 45.164 45.100 0.071 0.000 0.676 184 G HN 0.529 nan 8.290 nan 0.000 0.522 185 W N 1.225 122.557 121.300 0.053 0.000 3.151 185 W HA 0.529 5.189 4.660 0.000 0.000 0.424 185 W C 1.712 178.292 176.519 0.102 0.000 1.012 185 W CA -0.902 56.481 57.345 0.064 0.000 2.018 185 W CB -0.365 29.131 29.460 0.059 0.000 1.087 185 W HN 0.288 nan 8.180 nan 0.000 0.740 186 G N 1.226 110.199 108.800 0.289 0.000 2.517 186 G HA2 -0.319 3.642 3.960 0.000 0.000 0.222 186 G HA3 -0.319 3.642 3.960 0.000 0.000 0.222 186 G C 1.107 176.070 174.900 0.104 0.000 1.109 186 G CA 1.598 46.845 45.100 0.245 0.000 0.746 186 G HN 0.320 nan 8.290 nan 0.000 0.576 187 D N -0.088 120.352 120.400 0.067 0.000 2.342 187 D HA 0.073 4.713 4.640 0.000 0.000 0.221 187 D C 0.468 176.745 176.300 -0.038 0.000 1.101 187 D CA -0.365 53.609 54.000 -0.044 0.000 0.837 187 D CB -0.184 40.604 40.800 -0.021 0.000 0.938 187 D HN 0.092 nan 8.370 nan 0.000 0.508 188 V N 3.381 123.323 119.914 0.047 0.000 2.427 188 V HA 0.232 4.352 4.120 0.000 0.000 0.268 188 V C -1.879 174.278 176.094 0.105 0.000 1.046 188 V CA -1.275 61.057 62.300 0.052 0.000 0.970 188 V CB 1.049 32.920 31.823 0.081 0.000 1.001 188 V HN 0.137 nan 8.190 nan 0.000 0.476 189 P HA 0.207 nan 4.420 nan 0.000 0.275 189 P C -0.743 176.668 177.300 0.185 0.000 1.228 189 P CA -0.101 63.080 63.100 0.135 0.000 0.786 189 P CB 1.513 33.364 31.700 0.251 0.000 0.927 190 V N 4.775 124.808 119.914 0.199 0.000 2.398 190 V HA 0.285 4.405 4.120 0.000 0.000 0.286 190 V C 0.661 176.872 176.094 0.195 0.000 1.026 190 V CA -0.612 61.781 62.300 0.154 0.000 0.868 190 V CB 1.188 33.075 31.823 0.106 0.000 0.982 190 V HN 0.386 nan 8.190 nan 0.000 0.443 191 I N 4.763 125.428 120.570 0.157 0.000 2.287 191 I HA 0.419 4.590 4.170 0.000 0.000 0.290 191 I C 0.711 176.897 176.117 0.116 0.000 1.069 191 I CA -0.243 61.170 61.300 0.188 0.000 1.237 191 I CB 1.141 39.212 38.000 0.117 0.000 1.418 191 I HN 0.664 nan 8.210 nan 0.000 0.481 192 A N 8.615 131.532 122.820 0.161 0.000 2.437 192 A HA 0.543 4.864 4.320 0.000 0.000 0.303 192 A C 0.170 177.821 177.584 0.112 0.000 1.324 192 A CA -0.408 51.675 52.037 0.076 0.000 0.983 192 A CB -0.001 19.042 19.000 0.072 0.000 1.142 192 A HN 0.571 nan 8.150 nan 0.000 0.541 193 M N 2.021 121.641 119.600 0.034 0.000 2.277 193 M HA 0.461 4.941 4.480 0.000 0.000 0.350 193 M C 0.096 176.416 176.300 0.034 0.000 1.180 193 M CA 0.355 55.680 55.300 0.041 0.000 1.103 193 M CB 0.595 33.197 32.600 0.003 0.000 1.577 193 M HN 0.736 nan 8.290 nan 0.000 0.459 194 E N 0.202 120.439 120.200 0.062 0.000 2.433 194 E HA 0.456 4.807 4.350 0.000 0.000 0.278 194 E C -0.871 175.770 176.600 0.069 0.000 0.976 194 E CA -0.810 55.629 56.400 0.065 0.000 0.793 194 E CB 2.074 31.846 29.700 0.120 0.000 1.311 194 E HN 0.672 nan 8.360 nan 0.000 0.460 195 T N -1.122 113.475 114.554 0.072 0.000 2.909 195 T HA 0.405 4.755 4.350 0.000 0.000 0.286 195 T C -0.173 174.618 174.700 0.153 0.000 1.002 195 T CA -0.683 61.473 62.100 0.093 0.000 1.074 195 T CB 0.508 69.417 68.868 0.069 0.000 0.984 195 T HN 0.354 nan 8.240 nan 0.000 0.495 196 F N 2.261 122.217 119.950 0.009 0.000 2.541 196 F HA 0.436 4.963 4.527 -0.000 0.000 0.378 196 F C 1.345 177.238 175.800 0.156 0.000 1.068 196 F CA 1.105 59.098 58.000 -0.010 0.000 1.199 196 F CB -0.372 38.554 39.000 -0.123 0.000 1.091 196 F HN 1.058 nan 8.300 nan 0.000 0.555 197 G N 3.450 112.181 108.800 -0.116 0.000 2.255 197 G HA2 -0.069 3.891 3.960 0.000 0.000 0.196 197 G HA3 -0.069 3.891 3.960 0.000 0.000 0.196 197 G C 0.330 175.158 174.900 -0.120 0.000 0.998 197 G CA -0.125 44.886 45.100 -0.149 0.000 0.656 197 G HN 1.511 nan 8.290 nan 0.000 0.490 198 A N 0.744 123.540 122.820 -0.039 0.000 2.630 198 A HA 0.510 4.830 4.320 0.000 0.000 0.287 198 A C 0.829 178.365 177.584 -0.079 0.000 1.040 198 A CA 0.692 52.675 52.037 -0.089 0.000 0.971 198 A CB -0.353 18.630 19.000 -0.028 0.000 1.241 198 A HN 1.025 nan 8.150 nan 0.000 0.558 199 H N 0.718 119.728 119.070 -0.100 0.000 3.262 199 H HA 0.141 4.697 4.556 0.000 0.000 0.270 199 H C 0.946 176.282 175.328 0.013 0.000 1.431 199 H CA 0.613 56.645 56.048 -0.027 0.000 1.237 199 H CB -0.890 28.841 29.762 -0.053 0.000 1.443 199 H HN 0.373 nan 8.280 nan 0.000 0.609 200 S N -0.387 115.254 115.700 -0.098 0.000 2.453 200 S HA -0.153 4.317 4.470 0.000 0.000 0.231 200 S C 1.653 176.263 174.600 0.016 0.000 1.005 200 S CA 0.071 58.220 58.200 -0.085 0.000 0.949 200 S CB -0.483 62.660 63.200 -0.095 0.000 0.774 200 S HN 0.461 nan 8.310 nan 0.000 0.510 201 F N 2.941 122.849 119.950 -0.070 0.000 2.187 201 F HA 0.032 4.559 4.527 0.000 0.000 0.295 201 F C 2.551 178.283 175.800 -0.113 0.000 1.091 201 F CA 1.473 59.412 58.000 -0.100 0.000 1.308 201 F CB -0.667 38.283 39.000 -0.084 0.000 1.030 201 F HN 0.310 nan 8.300 nan 0.000 0.487 202 H N 0.309 119.321 119.070 -0.096 0.000 2.387 202 H HA -0.101 4.456 4.556 0.001 0.000 0.299 202 H C 2.050 177.259 175.328 -0.199 0.000 1.090 202 H CA 1.457 57.396 56.048 -0.182 0.000 1.332 202 H CB -0.168 29.621 29.762 0.045 0.000 1.386 202 H HN 0.373 nan 8.280 nan 0.000 0.516 203 A N 1.045 123.844 122.820 -0.034 0.000 1.873 203 A HA -0.051 4.269 4.320 0.000 0.000 0.215 203 A C 2.727 180.185 177.584 -0.209 0.000 1.186 203 A CA 1.746 53.740 52.037 -0.071 0.000 0.616 203 A CB -1.019 17.955 19.000 -0.044 0.000 0.823 203 A HN 0.548 nan 8.150 nan 0.000 0.442 204 A N -1.577 121.089 122.820 -0.257 0.000 1.898 204 A HA -0.057 4.263 4.320 0.000 0.000 0.216 204 A C 2.331 179.657 177.584 -0.430 0.000 1.181 204 A CA 2.253 54.124 52.037 -0.277 0.000 0.620 204 A CB -1.281 17.583 19.000 -0.227 0.000 0.819 204 A HN 0.401 nan 8.150 nan 0.000 0.442 205 T N -0.433 113.673 114.554 -0.747 0.000 2.652 205 T HA -0.132 4.218 4.350 0.000 0.000 0.267 205 T C 2.044 176.337 174.700 -0.677 0.000 1.039 205 T CA 2.200 63.640 62.100 -1.100 0.000 1.153 205 T CB -0.469 67.280 68.868 -1.865 0.000 0.863 205 T HN 0.556 nan 8.240 nan 0.000 0.428 206 T N 1.488 115.690 114.554 -0.587 0.000 2.788 206 T HA 0.012 4.362 4.350 0.000 0.000 0.268 206 T C 2.103 176.672 174.700 -0.218 0.000 1.044 206 T CA 1.194 63.070 62.100 -0.374 0.000 1.139 206 T CB -0.356 68.278 68.868 -0.389 0.000 0.867 206 T HN 0.405 nan 8.240 nan 0.000 0.454 207 A N 0.118 122.814 122.820 -0.207 0.000 2.123 207 A HA 0.492 4.812 4.320 0.000 0.000 0.214 207 A C 2.033 179.556 177.584 -0.102 0.000 1.152 207 A CA 1.051 53.014 52.037 -0.124 0.000 0.728 207 A CB -0.635 18.304 19.000 -0.101 0.000 0.814 207 A HN 0.731 nan 8.150 nan 0.000 0.464 208 G N -0.522 108.199 108.800 -0.133 0.000 2.143 208 G HA2 -0.264 3.696 3.960 0.000 0.000 0.249 208 G HA3 -0.264 3.696 3.960 0.000 0.000 0.249 208 G C 0.044 174.907 174.900 -0.063 0.000 0.981 208 G CA 0.771 45.823 45.100 -0.080 0.000 0.665 208 G HN 1.249 nan 8.290 nan 0.000 0.528 209 K N -0.963 119.388 120.400 -0.081 0.000 2.625 209 K HA 0.580 4.900 4.320 0.000 0.000 0.284 209 K C -0.223 176.342 176.600 -0.058 0.000 0.984 209 K CA -1.360 54.896 56.287 -0.051 0.000 0.865 209 K CB 0.892 33.374 32.500 -0.030 0.000 1.468 209 K HN 0.158 nan 8.250 nan 0.000 0.407 210 L N 1.689 122.894 121.223 -0.030 0.000 2.578 210 L HA 0.094 4.434 4.340 0.000 0.000 0.279 210 L C -0.383 176.468 176.870 -0.031 0.000 1.227 210 L CA -0.012 54.815 54.840 -0.023 0.000 0.900 210 L CB 0.367 42.432 42.059 0.010 0.000 1.144 210 L HN 0.326 nan 8.230 nan 0.000 0.496 211 V N 2.714 122.602 119.914 -0.044 0.000 2.760 211 V HA 0.331 4.451 4.120 0.000 0.000 0.309 211 V C -0.362 175.705 176.094 -0.047 0.000 1.077 211 V CA -0.495 61.777 62.300 -0.047 0.000 0.910 211 V CB 2.483 34.267 31.823 -0.065 0.000 1.008 211 V HN 0.788 nan 8.190 nan 0.000 0.424 212 S N 5.309 120.984 115.700 -0.042 0.000 2.433 212 S HA 0.616 5.086 4.470 0.000 0.000 0.310 212 S C -0.533 174.027 174.600 -0.067 0.000 1.097 212 S CA -0.587 57.586 58.200 -0.046 0.000 1.103 212 S CB 1.183 64.365 63.200 -0.029 0.000 0.992 212 S HN 0.443 nan 8.310 nan 0.000 0.469 213 L N 5.646 126.810 121.223 -0.098 0.000 2.490 213 L HA 0.180 4.520 4.340 0.000 0.000 0.274 213 L C -0.675 176.143 176.870 -0.087 0.000 1.201 213 L CA -1.222 53.541 54.840 -0.127 0.000 0.869 213 L CB -0.461 41.478 42.059 -0.200 0.000 1.123 213 L HN 0.414 nan 8.230 nan 0.000 0.484 214 P HA -0.146 nan 4.420 nan 0.000 0.215 214 P C -0.316 176.955 177.300 -0.049 0.000 1.153 214 P CA 1.317 64.388 63.100 -0.048 0.000 0.853 214 P CB 0.242 31.920 31.700 -0.036 0.000 0.788 215 K N -1.701 118.660 120.400 -0.064 0.000 2.551 215 K HA 0.427 4.748 4.320 0.000 0.000 0.269 215 K C -1.016 175.536 176.600 -0.079 0.000 0.949 215 K CA -1.008 55.245 56.287 -0.056 0.000 0.849 215 K CB 1.327 33.806 32.500 -0.035 0.000 1.411 215 K HN -0.335 nan 8.250 nan 0.000 0.432 216 I N 3.601 124.132 120.570 -0.064 0.000 2.322 216 I HA 0.079 4.249 4.170 0.000 0.000 0.292 216 I C 1.055 177.144 176.117 -0.047 0.000 1.060 216 I CA -0.224 61.035 61.300 -0.069 0.000 1.309 216 I CB 0.428 38.400 38.000 -0.047 0.000 1.415 216 I HN 1.000 nan 8.210 nan 0.000 0.492 217 T N 0.682 115.203 114.554 -0.055 0.000 3.054 217 T HA 0.090 4.441 4.350 0.000 0.000 0.255 217 T C 0.865 175.568 174.700 0.004 0.000 1.035 217 T CA -0.244 61.845 62.100 -0.018 0.000 0.941 217 T CB 0.209 69.073 68.868 -0.008 0.000 1.026 217 T HN 0.415 nan 8.240 nan 0.000 0.533 218 S N 0.117 115.814 115.700 -0.005 0.000 2.592 218 S HA 0.346 4.816 4.470 0.000 0.000 0.271 218 S C 1.237 175.849 174.600 0.020 0.000 1.326 218 S CA -0.610 57.603 58.200 0.023 0.000 1.024 218 S CB 1.296 64.510 63.200 0.023 0.000 0.921 218 S HN 0.129 nan 8.310 nan 0.000 0.527 219 V N 3.755 123.686 119.914 0.029 0.000 2.871 219 V HA 0.192 4.312 4.120 0.000 0.000 0.256 219 V C 1.490 177.595 176.094 0.018 0.000 1.082 219 V CA 1.326 63.640 62.300 0.022 0.000 1.105 219 V CB -0.673 31.165 31.823 0.025 0.000 0.713 219 V HN 0.935 nan 8.190 nan 0.000 0.473 220 A N 0.327 123.159 122.820 0.019 0.000 2.981 220 A HA 0.092 4.413 4.320 0.000 0.000 0.280 220 A C 1.615 179.206 177.584 0.012 0.000 1.797 220 A CA 0.285 52.331 52.037 0.015 0.000 1.456 220 A CB -0.499 18.511 19.000 0.016 0.000 1.057 220 A HN 0.519 nan 8.150 nan 0.000 0.602 221 K N 1.946 122.355 120.400 0.014 0.000 2.089 221 K HA -0.237 4.083 4.320 0.000 0.000 0.210 221 K C 1.896 178.506 176.600 0.017 0.000 1.048 221 K CA 1.801 58.097 56.287 0.015 0.000 0.926 221 K CB -0.153 32.357 32.500 0.017 0.000 0.714 221 K HN 0.687 nan 8.250 nan 0.000 0.448 222 A N 0.421 123.254 122.820 0.021 0.000 2.178 222 A HA -0.055 4.265 4.320 0.000 0.000 0.218 222 A C 1.718 179.314 177.584 0.019 0.000 1.157 222 A CA 1.027 53.082 52.037 0.030 0.000 0.689 222 A CB -0.286 18.740 19.000 0.043 0.000 0.787 222 A HN 0.334 nan 8.150 nan 0.000 0.465 223 L N -1.315 119.909 121.223 0.002 0.000 2.616 223 L HA 0.161 4.501 4.340 0.000 0.000 0.229 223 L C 1.635 178.484 176.870 -0.035 0.000 1.110 223 L CA 0.191 55.018 54.840 -0.023 0.000 0.884 223 L CB -0.019 42.030 42.059 -0.016 0.000 1.115 223 L HN 0.396 nan 8.230 nan 0.000 0.481 224 G N 1.464 110.253 108.800 -0.018 0.000 3.090 224 G HA2 0.268 4.228 3.960 0.000 0.000 0.259 224 G HA3 0.268 4.228 3.960 0.000 0.000 0.259 224 G C -0.134 174.753 174.900 -0.022 0.000 0.797 224 G CA 0.013 45.098 45.100 -0.025 0.000 2.032 224 G HN 0.015 nan 8.290 nan 0.000 0.614 225 V N 1.779 121.665 119.914 -0.047 0.000 2.328 225 V HA 0.164 4.284 4.120 0.000 0.000 0.278 225 V C 1.163 177.232 176.094 -0.042 0.000 1.021 225 V CA -0.629 61.654 62.300 -0.029 0.000 0.838 225 V CB 1.465 33.219 31.823 -0.115 0.000 0.999 225 V HN 0.613 nan 8.190 nan 0.000 0.447 226 K N 2.142 122.527 120.400 -0.025 0.000 2.152 226 K HA -0.055 4.265 4.320 0.000 0.000 0.206 226 K C 0.323 176.900 176.600 -0.037 0.000 1.048 226 K CA 1.111 57.369 56.287 -0.048 0.000 0.933 226 K CB 0.048 32.523 32.500 -0.043 0.000 0.721 226 K HN 0.650 nan 8.250 nan 0.000 0.447 227 T N 0.986 115.546 114.554 0.010 0.000 2.906 227 T HA 0.211 4.561 4.350 0.000 0.000 0.302 227 T C -0.392 174.359 174.700 0.085 0.000 1.002 227 T CA -0.577 61.542 62.100 0.032 0.000 0.988 227 T CB 2.049 70.944 68.868 0.044 0.000 0.972 227 T HN -0.218 nan 8.240 nan 0.000 0.447 228 V N 2.787 122.725 119.914 0.039 0.000 3.178 228 V HA 0.353 4.473 4.120 0.000 0.000 0.306 228 V C 1.372 177.566 176.094 0.166 0.000 1.107 228 V CA 0.392 62.713 62.300 0.035 0.000 1.195 228 V CB 0.723 32.593 31.823 0.079 0.000 0.993 228 V HN 1.028 nan 8.190 nan 0.000 0.493 229 G N 1.895 110.832 108.800 0.227 0.000 2.442 229 G HA2 0.244 4.204 3.960 0.000 0.000 0.249 229 G HA3 0.244 4.204 3.960 0.000 0.000 0.249 229 G C 1.053 176.071 174.900 0.196 0.000 1.263 229 G CA 0.451 45.774 45.100 0.372 0.000 0.846 229 G HN 0.898 nan 8.290 nan 0.000 0.555 230 S N 0.826 116.640 115.700 0.189 0.000 2.382 230 S HA -0.194 4.276 4.470 0.000 0.000 0.228 230 S C 2.250 176.888 174.600 0.064 0.000 1.027 230 S CA 2.001 60.273 58.200 0.121 0.000 0.991 230 S CB -0.250 63.029 63.200 0.132 0.000 0.823 230 S HN 0.660 nan 8.310 nan 0.000 0.469 231 Q N 0.896 120.699 119.800 0.005 0.000 2.170 231 Q HA 0.076 4.416 4.340 0.000 0.000 0.203 231 Q C 1.984 177.877 176.000 -0.180 0.000 0.976 231 Q CA 1.747 57.431 55.803 -0.198 0.000 0.858 231 Q CB -0.695 27.585 28.738 -0.763 0.000 0.907 231 Q HN 0.625 nan 8.270 nan 0.000 0.433 232 A N -0.065 122.692 122.820 -0.105 0.000 1.898 232 A HA -0.104 4.216 4.320 0.000 0.000 0.216 232 A C 1.949 179.681 177.584 0.245 0.000 1.181 232 A CA 1.322 53.368 52.037 0.015 0.000 0.620 232 A CB -0.733 18.270 19.000 0.005 0.000 0.819 232 A HN 0.488 nan 8.150 nan 0.000 0.442 233 L N -0.038 121.288 121.223 0.172 0.000 2.141 233 L HA -0.081 4.259 4.340 0.000 0.000 0.209 233 L C 2.205 179.152 176.870 0.128 0.000 1.094 233 L CA 2.513 57.417 54.840 0.106 0.000 0.763 233 L CB -0.450 41.615 42.059 0.010 0.000 0.908 233 L HN 0.434 nan 8.230 nan 0.000 0.437 234 K N -0.382 120.069 120.400 0.086 0.000 2.026 234 K HA -0.139 4.181 4.320 0.000 0.000 0.208 234 K C 1.983 178.634 176.600 0.086 0.000 1.048 234 K CA 1.776 58.105 56.287 0.070 0.000 0.929 234 K CB -0.244 32.275 32.500 0.032 0.000 0.713 234 K HN 0.451 nan 8.250 nan 0.000 0.439 235 L N 0.471 121.740 121.223 0.076 0.000 2.376 235 L HA -0.084 4.257 4.340 0.000 0.000 0.219 235 L C 2.181 179.139 176.870 0.147 0.000 1.133 235 L CA 0.282 55.165 54.840 0.072 0.000 0.816 235 L CB -0.360 41.695 42.059 -0.007 0.000 0.933 235 L HN 0.181 nan 8.230 nan 0.000 0.449 236 F N 1.091 121.085 119.950 0.073 0.000 2.293 236 F HA -0.189 4.339 4.527 0.001 0.000 0.300 236 F C 2.484 178.280 175.800 -0.007 0.000 1.086 236 F CA 1.321 59.361 58.000 0.066 0.000 1.375 236 F CB 0.032 39.034 39.000 0.004 0.000 1.045 236 F HN 0.104 nan 8.300 nan 0.000 0.516 237 Q N 0.164 119.992 119.800 0.046 0.000 2.389 237 Q HA -0.025 4.315 4.340 0.000 0.000 0.204 237 Q C 1.005 176.962 176.000 -0.072 0.000 0.944 237 Q CA 1.017 56.794 55.803 -0.044 0.000 0.908 237 Q CB -0.195 28.565 28.738 0.036 0.000 1.002 237 Q HN 0.609 nan 8.270 nan 0.000 0.493 238 E N -0.252 119.932 120.200 -0.027 0.000 2.583 238 E HA 0.131 4.481 4.350 0.000 0.000 0.213 238 E C -0.101 176.518 176.600 0.032 0.000 0.989 238 E CA -0.066 56.331 56.400 -0.004 0.000 0.991 238 E CB 0.766 30.484 29.700 0.030 0.000 1.040 238 E HN 0.136 nan 8.360 nan 0.000 0.481 239 H N 0.848 119.841 119.070 -0.128 0.000 3.038 239 H HA 0.186 4.743 4.556 0.000 0.000 0.362 239 H C -2.847 172.349 175.328 -0.220 0.000 1.167 239 H CA -1.958 54.017 56.048 -0.122 0.000 1.197 239 H CB 2.382 32.103 29.762 -0.067 0.000 1.840 239 H HN -0.159 nan 8.280 nan 0.000 0.540 240 P HA 0.202 nan 4.420 nan 0.000 0.269 240 P C -0.542 176.538 177.300 -0.365 0.000 1.263 240 P CA 0.299 63.101 63.100 -0.497 0.000 0.813 240 P CB 0.160 31.614 31.700 -0.409 0.000 0.868 241 I N 4.313 124.579 120.570 -0.507 0.000 2.499 241 I HA 0.350 4.520 4.170 0.000 0.000 0.288 241 I C -0.239 175.664 176.117 -0.358 0.000 1.048 241 I CA -0.925 60.238 61.300 -0.227 0.000 1.062 241 I CB 1.630 39.727 38.000 0.160 0.000 1.238 241 I HN 0.104 nan 8.210 nan 0.000 0.426 242 F N 3.801 123.876 119.950 0.207 0.000 2.388 242 F HA 0.299 4.826 4.527 0.000 0.000 0.358 242 F C 0.823 176.805 175.800 0.305 0.000 1.122 242 F CA -0.619 57.519 58.000 0.229 0.000 1.056 242 F CB 1.783 40.857 39.000 0.123 0.000 1.155 242 F HN 0.334 nan 8.300 nan 0.000 0.461 243 S N 3.812 119.822 115.700 0.516 0.000 2.448 243 S HA 0.275 4.745 4.470 0.000 0.000 0.279 243 S C -0.421 174.407 174.600 0.380 0.000 1.195 243 S CA -0.487 57.986 58.200 0.455 0.000 1.051 243 S CB -0.038 63.355 63.200 0.322 0.000 0.948 243 S HN 0.504 nan 8.310 nan 0.000 0.493 244 E N 3.519 123.881 120.200 0.271 0.000 2.234 244 E HA 0.427 4.777 4.350 0.000 0.000 0.266 244 E C -1.074 175.573 176.600 0.078 0.000 0.877 244 E CA -0.627 55.862 56.400 0.149 0.000 0.758 244 E CB 2.057 31.829 29.700 0.119 0.000 1.170 244 E HN 0.443 nan 8.360 nan 0.000 0.415 245 V N 3.881 123.789 119.914 -0.010 0.000 2.513 245 V HA 0.541 4.662 4.120 0.000 0.000 0.299 245 V C 0.022 176.106 176.094 -0.016 0.000 1.035 245 V CA -0.810 61.470 62.300 -0.032 0.000 0.889 245 V CB 1.255 32.986 31.823 -0.153 0.000 0.988 245 V HN 0.558 nan 8.190 nan 0.000 0.440 246 I N 1.145 121.725 120.570 0.017 0.000 3.074 246 I HA 0.829 4.999 4.170 0.000 0.000 0.310 246 I C 0.193 176.333 176.117 0.038 0.000 1.153 246 I CA -0.823 60.483 61.300 0.010 0.000 0.993 246 I CB 1.990 39.998 38.000 0.013 0.000 1.237 246 I HN 0.581 nan 8.210 nan 0.000 0.443 247 S N 0.486 116.195 115.700 0.016 0.000 2.603 247 S HA 0.273 4.743 4.470 0.000 0.000 0.268 247 S C 0.406 175.035 174.600 0.047 0.000 1.317 247 S CA -0.173 58.049 58.200 0.037 0.000 1.012 247 S CB 0.831 64.024 63.200 -0.011 0.000 0.926 247 S HN 0.695 nan 8.310 nan 0.000 0.539 248 D N 1.117 121.557 120.400 0.067 0.000 2.104 248 D HA -0.114 4.526 4.640 0.000 0.000 0.194 248 D C 2.057 178.371 176.300 0.023 0.000 0.994 248 D CA 1.670 55.699 54.000 0.049 0.000 0.830 248 D CB -0.418 40.416 40.800 0.057 0.000 0.959 248 D HN 0.650 nan 8.370 nan 0.000 0.452 249 Q N 0.655 120.465 119.800 0.016 0.000 2.077 249 Q HA -0.142 4.198 4.340 0.000 0.000 0.206 249 Q C 2.079 178.074 176.000 -0.008 0.000 0.989 249 Q CA 1.267 57.070 55.803 0.000 0.000 0.853 249 Q CB -0.297 28.438 28.738 -0.005 0.000 0.907 249 Q HN 0.469 nan 8.270 nan 0.000 0.418 250 E N -0.084 120.113 120.200 -0.004 0.000 2.153 250 E HA -0.149 4.201 4.350 0.000 0.000 0.194 250 E C 1.841 178.438 176.600 -0.007 0.000 0.988 250 E CA 0.902 57.299 56.400 -0.006 0.000 0.811 250 E CB -0.162 29.541 29.700 0.005 0.000 0.746 250 E HN 0.409 nan 8.360 nan 0.000 0.466 251 A N 0.707 123.528 122.820 0.002 0.000 1.929 251 A HA -0.071 4.249 4.320 0.000 0.000 0.216 251 A C 2.418 179.995 177.584 -0.011 0.000 1.176 251 A CA 0.731 52.769 52.037 0.001 0.000 0.628 251 A CB -0.272 18.733 19.000 0.009 0.000 0.816 251 A HN 0.101 nan 8.150 nan 0.000 0.444 252 V N -0.215 119.693 119.914 -0.012 0.000 2.453 252 V HA -0.150 3.971 4.120 0.000 0.000 0.247 252 V C 2.988 179.059 176.094 -0.039 0.000 1.048 252 V CA 1.605 63.895 62.300 -0.016 0.000 1.049 252 V CB -0.924 30.895 31.823 -0.008 0.000 0.672 252 V HN 0.579 nan 8.190 nan 0.000 0.457 253 A N 0.102 122.888 122.820 -0.056 0.000 1.972 253 A HA -0.092 4.228 4.320 0.000 0.000 0.219 253 A C 2.416 179.893 177.584 -0.178 0.000 1.169 253 A CA 1.920 53.898 52.037 -0.100 0.000 0.635 253 A CB -0.629 18.313 19.000 -0.097 0.000 0.810 253 A HN 0.543 nan 8.150 nan 0.000 0.446 254 A N 0.214 122.941 122.820 -0.155 0.000 1.877 254 A HA -0.107 4.213 4.320 0.000 0.000 0.216 254 A C 2.105 179.639 177.584 -0.084 0.000 1.186 254 A CA 1.499 53.416 52.037 -0.199 0.000 0.620 254 A CB -0.649 18.366 19.000 0.026 0.000 0.822 254 A HN 0.487 nan 8.150 nan 0.000 0.443 255 I N -0.365 120.193 120.570 -0.020 0.000 2.151 255 I HA -0.336 3.834 4.170 0.000 0.000 0.243 255 I C 2.615 178.767 176.117 0.058 0.000 1.080 255 I CA 1.952 63.277 61.300 0.042 0.000 1.339 255 I CB -0.523 37.490 38.000 0.021 0.000 1.039 255 I HN 0.477 nan 8.210 nan 0.000 0.409 256 E N 0.762 120.954 120.200 -0.014 0.000 2.038 256 E HA -0.263 4.087 4.350 0.000 0.000 0.195 256 E C 2.216 178.794 176.600 -0.037 0.000 1.000 256 E CA 1.398 57.783 56.400 -0.025 0.000 0.803 256 E CB -0.074 29.593 29.700 -0.055 0.000 0.750 256 E HN 0.454 nan 8.360 nan 0.000 0.448 257 K N -0.086 120.235 120.400 -0.133 0.000 2.147 257 K HA -0.132 4.188 4.320 0.000 0.000 0.205 257 K C 1.904 178.538 176.600 0.056 0.000 1.049 257 K CA 0.960 57.146 56.287 -0.169 0.000 0.936 257 K CB -0.160 31.961 32.500 -0.631 0.000 0.722 257 K HN 0.085 nan 8.250 nan 0.000 0.446 258 F N 0.344 120.284 119.950 -0.016 0.000 2.293 258 F HA -0.122 4.405 4.527 -0.000 0.000 0.297 258 F C 2.018 177.847 175.800 0.049 0.000 1.089 258 F CA 0.553 58.616 58.000 0.106 0.000 1.377 258 F CB 0.115 39.203 39.000 0.147 0.000 1.051 258 F HN -0.223 nan 8.300 nan 0.000 0.511 259 V N -0.108 119.877 119.914 0.117 0.000 2.667 259 V HA -0.208 3.912 4.120 0.000 0.000 0.252 259 V C 1.502 177.567 176.094 -0.049 0.000 1.065 259 V CA 2.357 64.668 62.300 0.017 0.000 1.083 259 V CB -0.436 31.414 31.823 0.045 0.000 0.692 259 V HN 0.261 nan 8.190 nan 0.000 0.468 260 D N -0.327 120.051 120.400 -0.036 0.000 2.183 260 D HA -0.056 4.585 4.640 0.000 0.000 0.205 260 D C 1.780 178.041 176.300 -0.064 0.000 0.962 260 D CA 1.187 55.162 54.000 -0.042 0.000 0.849 260 D CB -0.109 40.676 40.800 -0.024 0.000 0.978 260 D HN 0.478 nan 8.370 nan 0.000 0.488 261 D N 0.565 120.917 120.400 -0.079 0.000 2.149 261 D HA -0.049 4.592 4.640 0.000 0.000 0.206 261 D C 1.525 177.708 176.300 -0.195 0.000 0.967 261 D CA 0.830 54.774 54.000 -0.093 0.000 0.848 261 D CB 0.133 40.918 40.800 -0.026 0.000 0.998 261 D HN 0.128 nan 8.370 nan 0.000 0.474 262 E N 0.337 120.295 120.200 -0.403 0.000 2.498 262 E HA 0.036 4.386 4.350 0.000 0.000 0.203 262 E C 0.051 176.433 176.600 -0.364 0.000 1.013 262 E CA 0.014 56.118 56.400 -0.492 0.000 0.927 262 E CB 0.646 29.769 29.700 -0.962 0.000 1.012 262 E HN 0.049 nan 8.360 nan 0.000 0.482 263 K N 0.620 120.860 120.400 -0.266 0.000 3.069 263 K HA -0.171 4.149 4.320 0.000 0.000 0.267 263 K C -0.082 176.465 176.600 -0.089 0.000 1.082 263 K CA 0.644 56.850 56.287 -0.135 0.000 0.782 263 K CB -1.882 30.564 32.500 -0.090 0.000 1.230 263 K HN 0.212 nan 8.250 nan 0.000 0.488 264 I N 0.655 121.171 120.570 -0.089 0.000 2.498 264 I HA 0.282 4.452 4.170 0.000 0.000 0.290 264 I C 0.077 176.297 176.117 0.172 0.000 1.032 264 I CA -1.195 60.144 61.300 0.066 0.000 1.073 264 I CB 1.738 39.840 38.000 0.170 0.000 1.251 264 I HN -0.062 nan 8.210 nan 0.000 0.426 265 L N 8.204 129.502 121.223 0.126 0.000 2.264 265 L HA 0.596 4.936 4.340 0.000 0.000 0.289 265 L C -0.222 176.719 176.870 0.119 0.000 1.044 265 L CA -0.149 54.763 54.840 0.120 0.000 0.807 265 L CB 1.253 43.351 42.059 0.065 0.000 1.192 265 L HN 0.457 nan 8.230 nan 0.000 0.425 266 V N 1.409 121.394 119.914 0.119 0.000 3.074 266 V HA 0.646 4.767 4.120 0.000 0.000 0.314 266 V C -0.093 176.021 176.094 0.033 0.000 1.117 266 V CA -0.936 61.403 62.300 0.064 0.000 1.014 266 V CB 1.725 33.561 31.823 0.023 0.000 1.057 266 V HN 0.774 nan 8.190 nan 0.000 0.438 267 E N 2.185 122.396 120.200 0.019 0.000 2.392 267 E HA 0.238 4.588 4.350 0.000 0.000 0.259 267 E C -1.890 174.712 176.600 0.003 0.000 1.108 267 E CA -1.393 55.016 56.400 0.014 0.000 0.916 267 E CB 1.188 30.899 29.700 0.018 0.000 0.989 267 E HN 0.580 nan 8.360 nan 0.000 0.432 268 P HA -0.236 nan 4.420 nan 0.000 0.217 268 P C 0.866 178.164 177.300 -0.004 0.000 1.148 268 P CA 1.658 64.759 63.100 0.002 0.000 0.828 268 P CB 0.135 31.840 31.700 0.009 0.000 0.783 269 A N -1.117 121.704 122.820 0.002 0.000 1.940 269 A HA -0.288 4.032 4.320 0.000 0.000 0.219 269 A C 2.454 180.024 177.584 -0.023 0.000 1.176 269 A CA 2.023 54.059 52.037 -0.002 0.000 0.631 269 A CB -1.837 17.174 19.000 0.018 0.000 0.814 269 A HN 0.344 nan 8.150 nan 0.000 0.446 270 C N -0.793 118.488 119.300 -0.032 0.000 2.464 270 C HA 0.214 4.674 4.460 0.000 0.000 0.278 270 C C 2.841 177.765 174.990 -0.110 0.000 1.375 270 C CA 0.698 59.669 59.018 -0.079 0.000 1.761 270 C CB -1.580 26.108 27.740 -0.086 0.000 1.944 270 C HN 0.609 nan 8.230 nan 0.000 0.509 271 G N 0.396 109.154 108.800 -0.070 0.000 2.432 271 G HA2 -0.027 3.934 3.960 0.000 0.000 0.219 271 G HA3 -0.027 3.934 3.960 0.000 0.000 0.219 271 G C 1.947 176.829 174.900 -0.030 0.000 1.135 271 G CA 1.058 46.128 45.100 -0.050 0.000 0.767 271 G HN 0.702 nan 8.290 nan 0.000 0.550 272 A N 1.368 124.170 122.820 -0.029 0.000 1.865 272 A HA 0.198 4.518 4.320 0.000 0.000 0.217 272 A C 2.862 180.425 177.584 -0.035 0.000 1.191 272 A CA 2.485 54.511 52.037 -0.018 0.000 0.623 272 A CB -0.990 18.002 19.000 -0.014 0.000 0.826 272 A HN 0.814 nan 8.150 nan 0.000 0.444 273 A N -0.387 122.392 122.820 -0.069 0.000 1.865 273 A HA -0.087 4.234 4.320 0.000 0.000 0.217 273 A C 2.172 179.695 177.584 -0.101 0.000 1.191 273 A CA 1.632 53.614 52.037 -0.092 0.000 0.623 273 A CB -0.750 18.173 19.000 -0.129 0.000 0.826 273 A HN 0.476 nan 8.150 nan 0.000 0.444 274 L N -0.600 120.548 121.223 -0.125 0.000 2.187 274 L HA -0.207 4.134 4.340 0.000 0.000 0.213 274 L C 2.932 179.782 176.870 -0.033 0.000 1.100 274 L CA 0.899 55.661 54.840 -0.130 0.000 0.765 274 L CB -0.426 41.553 42.059 -0.134 0.000 0.904 274 L HN 0.442 nan 8.230 nan 0.000 0.437 275 A N -0.064 122.774 122.820 0.030 0.000 2.125 275 A HA -0.140 4.181 4.320 0.000 0.000 0.219 275 A C 2.512 180.088 177.584 -0.015 0.000 1.156 275 A CA 1.370 53.443 52.037 0.060 0.000 0.671 275 A CB -0.583 18.441 19.000 0.041 0.000 0.794 275 A HN 0.407 nan 8.150 nan 0.000 0.459 276 A N -0.753 122.036 122.820 -0.052 0.000 2.024 276 A HA 0.033 4.353 4.320 0.000 0.000 0.220 276 A C 2.080 179.600 177.584 -0.108 0.000 1.164 276 A CA 1.974 53.974 52.037 -0.061 0.000 0.643 276 A CB -0.429 18.535 19.000 -0.059 0.000 0.806 276 A HN 0.373 nan 8.150 nan 0.000 0.451 277 V N -2.476 117.331 119.914 -0.178 0.000 2.502 277 V HA -0.092 4.029 4.120 0.000 0.000 0.234 277 V C 2.085 177.975 176.094 -0.340 0.000 1.072 277 V CA 1.023 63.157 62.300 -0.277 0.000 1.094 277 V CB -1.195 30.400 31.823 -0.381 0.000 0.761 277 V HN 0.613 nan 8.190 nan 0.000 0.489 278 Y N 0.861 121.031 120.300 -0.216 0.000 2.181 278 Y HA -0.256 4.295 4.550 0.002 0.000 0.284 278 Y C 2.544 178.256 175.900 -0.313 0.000 1.179 278 Y CA 1.630 59.586 58.100 -0.239 0.000 1.179 278 Y CB -0.153 38.240 38.460 -0.110 0.000 0.973 278 Y HN 0.209 nan 8.280 nan 0.000 0.519 279 S N -1.894 113.778 115.700 -0.048 0.000 2.605 279 S HA 0.037 4.507 4.470 0.000 0.000 0.217 279 S C -0.460 174.162 174.600 0.037 0.000 0.958 279 S CA 0.104 58.304 58.200 -0.001 0.000 0.919 279 S CB -0.423 62.797 63.200 0.033 0.000 0.780 279 S HN 0.569 nan 8.310 nan 0.000 0.507 280 H N -1.434 117.644 119.070 0.013 0.000 2.862 280 H HA -0.119 4.437 4.556 0.000 0.000 0.290 280 H C 0.891 176.202 175.328 -0.028 0.000 1.211 280 H CA 0.448 56.487 56.048 -0.015 0.000 1.140 280 H CB -2.364 27.390 29.762 -0.012 0.000 1.341 280 H HN 0.209 nan 8.280 nan 0.000 0.392 281 V N -0.069 119.859 119.914 0.024 0.000 2.720 281 V HA -0.235 3.885 4.120 0.000 0.000 0.256 281 V C 2.423 178.505 176.094 -0.021 0.000 1.082 281 V CA 1.639 63.942 62.300 0.005 0.000 1.101 281 V CB -0.349 31.471 31.823 -0.004 0.000 0.693 281 V HN 0.482 nan 8.190 nan 0.000 0.479 282 I N 0.180 120.734 120.570 -0.027 0.000 2.142 282 I HA -0.234 3.936 4.170 0.000 0.000 0.240 282 I C 2.570 178.662 176.117 -0.043 0.000 1.078 282 I CA 1.694 62.964 61.300 -0.049 0.000 1.343 282 I CB -1.193 36.775 38.000 -0.053 0.000 1.046 282 I HN 0.346 nan 8.210 nan 0.000 0.405 283 Q N 0.545 120.345 119.800 0.000 0.000 2.170 283 Q HA -0.155 4.185 4.340 0.000 0.000 0.203 283 Q C 2.233 178.215 176.000 -0.030 0.000 0.976 283 Q CA 1.135 56.933 55.803 -0.009 0.000 0.858 283 Q CB -0.259 28.490 28.738 0.018 0.000 0.907 283 Q HN 0.257 nan 8.270 nan 0.000 0.433 284 K N 0.837 121.224 120.400 -0.021 0.000 1.991 284 K HA -0.129 4.191 4.320 0.000 0.000 0.212 284 K C 1.884 178.440 176.600 -0.073 0.000 1.049 284 K CA 1.354 57.620 56.287 -0.035 0.000 0.932 284 K CB -0.527 31.961 32.500 -0.020 0.000 0.717 284 K HN 0.272 nan 8.250 nan 0.000 0.441 285 L N 0.887 122.044 121.223 -0.110 0.000 2.079 285 L HA -0.232 4.108 4.340 0.000 0.000 0.210 285 L C 2.746 179.505 176.870 -0.185 0.000 1.081 285 L CA 1.418 56.135 54.840 -0.205 0.000 0.752 285 L CB -0.311 41.577 42.059 -0.286 0.000 0.896 285 L HN 0.337 nan 8.230 nan 0.000 0.433 286 Q N -0.767 118.958 119.800 -0.125 0.000 2.083 286 Q HA -0.181 4.159 4.340 0.000 0.000 0.198 286 Q C 2.231 178.184 176.000 -0.077 0.000 0.969 286 Q CA 1.000 56.744 55.803 -0.098 0.000 0.838 286 Q CB -0.037 28.659 28.738 -0.071 0.000 0.900 286 Q HN 0.307 nan 8.270 nan 0.000 0.436 287 L N 1.038 122.221 121.223 -0.066 0.000 2.131 287 L HA -0.166 4.174 4.340 0.000 0.000 0.210 287 L C 1.633 178.472 176.870 -0.051 0.000 1.092 287 L CA 1.728 56.537 54.840 -0.052 0.000 0.759 287 L CB -0.360 41.672 42.059 -0.045 0.000 0.903 287 L HN 0.199 nan 8.230 nan 0.000 0.435 288 E N -1.129 119.033 120.200 -0.065 0.000 2.481 288 E HA 0.107 4.457 4.350 0.000 0.000 0.195 288 E C 1.399 177.966 176.600 -0.055 0.000 1.047 288 E CA 0.528 56.895 56.400 -0.055 0.000 0.867 288 E CB -0.053 29.608 29.700 -0.063 0.000 0.858 288 E HN 0.508 nan 8.360 nan 0.000 0.513 289 G N 1.562 110.321 108.800 -0.069 0.000 2.143 289 G HA2 -0.281 3.679 3.960 0.000 0.000 0.249 289 G HA3 -0.281 3.679 3.960 0.000 0.000 0.249 289 G C 0.792 175.648 174.900 -0.074 0.000 0.981 289 G CA 0.396 45.462 45.100 -0.057 0.000 0.665 289 G HN 0.206 nan 8.290 nan 0.000 0.528 290 N N -0.475 118.132 118.700 -0.154 0.000 2.415 290 N HA 0.170 4.910 4.740 0.000 0.000 0.176 290 N C 0.854 176.189 175.510 -0.293 0.000 1.042 290 N CA 0.668 53.560 53.050 -0.263 0.000 0.902 290 N CB 0.209 38.315 38.487 -0.635 0.000 0.986 290 N HN 0.492 nan 8.380 nan 0.000 0.447 291 L N 1.239 122.323 121.223 -0.232 0.000 2.362 291 L HA 0.404 4.744 4.340 0.000 0.000 0.271 291 L C 0.214 177.032 176.870 -0.087 0.000 1.002 291 L CA -0.805 53.946 54.840 -0.149 0.000 0.818 291 L CB 2.509 44.469 42.059 -0.165 0.000 1.298 291 L HN -0.177 nan 8.230 nan 0.000 0.420 292 R N 0.675 121.142 120.500 -0.055 0.000 2.698 292 R HA 0.224 4.564 4.340 0.000 0.000 0.266 292 R C -0.623 175.649 176.300 -0.047 0.000 1.026 292 R CA 0.282 56.357 56.100 -0.042 0.000 1.102 292 R CB 0.315 30.595 30.300 -0.033 0.000 0.978 292 R HN 0.467 nan 8.270 nan 0.000 0.436 293 T N 4.324 118.854 114.554 -0.039 0.000 2.864 293 T HA 0.296 4.646 4.350 0.000 0.000 0.299 293 T C -1.945 172.738 174.700 -0.028 0.000 1.011 293 T CA -1.255 60.823 62.100 -0.036 0.000 0.975 293 T CB 1.404 70.251 68.868 -0.036 0.000 0.962 293 T HN 0.517 nan 8.240 nan 0.000 0.448 294 P HA 0.449 nan 4.420 nan 0.000 0.276 294 P C -0.980 176.298 177.300 -0.037 0.000 1.244 294 P CA -0.816 62.265 63.100 -0.031 0.000 0.801 294 P CB 0.934 32.618 31.700 -0.026 0.000 1.006 295 L N 3.584 124.780 121.223 -0.045 0.000 2.265 295 L HA 0.277 4.617 4.340 0.000 0.000 0.288 295 L C -1.590 175.249 176.870 -0.051 0.000 1.058 295 L CA -2.232 52.577 54.840 -0.052 0.000 0.809 295 L CB 0.601 42.623 42.059 -0.062 0.000 1.179 295 L HN 0.218 nan 8.230 nan 0.000 0.429 296 P HA -0.154 nan 4.420 nan 0.000 0.217 296 P C -0.709 176.566 177.300 -0.041 0.000 1.162 296 P CA 1.708 64.785 63.100 -0.039 0.000 0.901 296 P CB 0.178 31.847 31.700 -0.052 0.000 0.793 297 S N -3.973 111.690 115.700 -0.061 0.000 2.645 297 S HA 0.483 4.953 4.470 0.000 0.000 0.268 297 S C -1.972 172.570 174.600 -0.095 0.000 1.110 297 S CA -1.069 57.077 58.200 -0.090 0.000 0.823 297 S CB 0.459 63.670 63.200 0.017 0.000 1.091 297 S HN 0.007 nan 8.310 nan 0.000 0.466 298 L N 1.241 122.377 121.223 -0.145 0.000 2.385 298 L HA 0.881 5.221 4.340 0.000 0.000 0.273 298 L C -1.550 175.278 176.870 -0.070 0.000 0.990 298 L CA -0.472 54.306 54.840 -0.103 0.000 0.821 298 L CB 1.974 43.959 42.059 -0.124 0.000 1.279 298 L HN 0.763 nan 8.230 nan 0.000 0.412 299 V N 5.521 125.429 119.914 -0.011 0.000 2.417 299 V HA 0.553 4.674 4.120 0.000 0.000 0.291 299 V C -0.499 175.587 176.094 -0.014 0.000 1.024 299 V CA -0.639 61.681 62.300 0.033 0.000 0.861 299 V CB 1.839 33.702 31.823 0.065 0.000 0.985 299 V HN 0.547 nan 8.190 nan 0.000 0.436 300 V N 5.784 125.681 119.914 -0.028 0.000 2.398 300 V HA 0.435 4.556 4.120 0.000 0.000 0.286 300 V C -0.020 176.037 176.094 -0.062 0.000 1.026 300 V CA -0.672 61.589 62.300 -0.065 0.000 0.868 300 V CB 1.769 33.533 31.823 -0.099 0.000 0.982 300 V HN 0.579 nan 8.190 nan 0.000 0.443 301 I N 5.392 125.907 120.570 -0.093 0.000 2.347 301 I HA 0.117 4.288 4.170 0.000 0.000 0.294 301 I C 0.382 176.424 176.117 -0.124 0.000 1.090 301 I CA -0.020 61.214 61.300 -0.109 0.000 1.314 301 I CB 1.123 39.014 38.000 -0.183 0.000 1.423 301 I HN 0.305 nan 8.210 nan 0.000 0.503 302 V N 7.049 126.917 119.914 -0.078 0.000 2.302 302 V HA -0.037 4.084 4.120 0.000 0.000 0.244 302 V C 1.596 177.672 176.094 -0.032 0.000 1.160 302 V CA -0.298 61.949 62.300 -0.089 0.000 1.127 302 V CB -0.317 31.494 31.823 -0.020 0.000 1.253 302 V HN 0.991 nan 8.190 nan 0.000 0.496 303 C N 1.780 121.051 119.300 -0.049 0.000 2.411 303 C HA 0.236 4.696 4.460 0.000 0.000 0.279 303 C C 1.933 177.014 174.990 0.152 0.000 1.288 303 C CA 0.275 59.351 59.018 0.096 0.000 1.764 303 C CB -1.574 26.202 27.740 0.060 0.000 1.974 303 C HN 1.179 nan 8.230 nan 0.000 0.498 304 G N 0.754 109.588 108.800 0.057 0.000 2.588 304 G HA2 0.352 4.313 3.960 0.000 0.000 0.273 304 G HA3 0.352 4.313 3.960 0.000 0.000 0.273 304 G C 0.462 175.391 174.900 0.048 0.000 1.211 304 G CA 0.717 45.850 45.100 0.056 0.000 0.958 304 G HN 2.780 nan 8.290 nan 0.000 0.543 305 G N -2.403 106.419 108.800 0.036 0.000 2.742 305 G HA2 0.462 4.423 3.960 0.000 0.000 0.686 305 G HA3 0.462 4.423 3.960 0.000 0.000 0.686 305 G C 0.560 175.464 174.900 0.007 0.000 1.220 305 G CA 0.956 46.066 45.100 0.017 0.000 0.783 305 G HN 2.332 nan 8.290 nan 0.000 0.646 306 S N -0.327 115.368 115.700 -0.007 0.000 2.524 306 S HA 0.161 4.632 4.470 0.000 0.000 0.215 306 S C 0.878 175.478 174.600 0.001 0.000 0.986 306 S CA 0.717 58.913 58.200 -0.007 0.000 0.911 306 S CB 0.362 63.550 63.200 -0.021 0.000 0.805 306 S HN 0.950 nan 8.310 nan 0.000 0.501 307 N N 1.544 120.246 118.700 0.004 0.000 3.298 307 N HA 0.483 5.224 4.740 0.000 0.000 0.292 307 N C -0.979 174.539 175.510 0.013 0.000 1.271 307 N CA -0.397 52.659 53.050 0.009 0.000 1.184 307 N CB -0.384 38.108 38.487 0.010 0.000 1.452 307 N HN 0.549 nan 8.380 nan 0.000 0.534 308 I N 0.082 120.660 120.570 0.014 0.000 2.882 308 I HA 0.567 4.737 4.170 0.000 0.000 0.298 308 I C -1.419 174.708 176.117 0.016 0.000 1.462 308 I CA -0.177 61.133 61.300 0.017 0.000 1.000 308 I CB 1.683 39.696 38.000 0.022 0.000 1.340 308 I HN 0.278 nan 8.210 nan 0.000 0.462 309 S N 5.002 120.711 115.700 0.016 0.000 2.636 309 S HA 0.504 4.974 4.470 0.000 0.000 0.268 309 S C 0.327 174.935 174.600 0.013 0.000 1.159 309 S CA -0.871 57.338 58.200 0.014 0.000 0.815 309 S CB 0.796 64.003 63.200 0.011 0.000 1.130 309 S HN 0.682 nan 8.310 nan 0.000 0.471 310 L N 0.837 122.067 121.223 0.011 0.000 2.046 310 L HA -0.019 4.321 4.340 0.000 0.000 0.208 310 L C 3.086 179.961 176.870 0.008 0.000 1.077 310 L CA 1.842 56.687 54.840 0.009 0.000 0.747 310 L CB -1.117 40.947 42.059 0.007 0.000 0.896 310 L HN 0.952 nan 8.230 nan 0.000 0.432 311 A N -0.110 122.715 122.820 0.008 0.000 1.883 311 A HA -0.276 4.044 4.320 0.000 0.000 0.217 311 A C 2.221 179.810 177.584 0.008 0.000 1.186 311 A CA 1.818 53.860 52.037 0.007 0.000 0.624 311 A CB -0.553 18.452 19.000 0.008 0.000 0.822 311 A HN 0.506 nan 8.150 nan 0.000 0.444 312 Q N -1.175 118.631 119.800 0.009 0.000 2.084 312 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 312 Q C 2.125 178.130 176.000 0.009 0.000 0.978 312 Q CA 1.362 57.171 55.803 0.010 0.000 0.844 312 Q CB -0.397 28.348 28.738 0.011 0.000 0.898 312 Q HN 0.580 nan 8.270 nan 0.000 0.426 313 L N 1.270 122.499 121.223 0.010 0.000 2.012 313 L HA -0.213 4.127 4.340 0.000 0.000 0.210 313 L C 2.409 179.282 176.870 0.005 0.000 1.073 313 L CA 1.858 56.703 54.840 0.008 0.000 0.748 313 L CB -0.506 41.559 42.059 0.009 0.000 0.891 313 L HN 0.069 nan 8.230 nan 0.000 0.431 314 R N -0.587 119.916 120.500 0.005 0.000 2.080 314 R HA -0.200 4.140 4.340 0.000 0.000 0.236 314 R C 2.209 178.512 176.300 0.004 0.000 1.137 314 R CA 1.688 57.790 56.100 0.003 0.000 0.943 314 R CB -0.571 29.731 30.300 0.003 0.000 0.846 314 R HN 0.530 nan 8.270 nan 0.000 0.431 315 A N 1.153 123.977 122.820 0.006 0.000 1.892 315 A HA -0.203 4.117 4.320 0.000 0.000 0.218 315 A C 2.259 179.847 177.584 0.007 0.000 1.188 315 A CA 1.707 53.748 52.037 0.007 0.000 0.631 315 A CB -0.754 18.251 19.000 0.008 0.000 0.822 315 A HN 0.379 nan 8.150 nan 0.000 0.447 316 L N -0.854 120.374 121.223 0.008 0.000 2.012 316 L HA -0.239 4.101 4.340 0.000 0.000 0.210 316 L C 2.672 179.546 176.870 0.006 0.000 1.073 316 L CA 1.956 56.801 54.840 0.008 0.000 0.748 316 L CB -0.484 41.580 42.059 0.008 0.000 0.891 316 L HN 0.369 nan 8.230 nan 0.000 0.431 317 K N -0.158 120.244 120.400 0.003 0.000 2.026 317 K HA -0.253 4.067 4.320 0.000 0.000 0.208 317 K C 2.054 178.655 176.600 0.001 0.000 1.048 317 K CA 1.770 58.057 56.287 -0.000 0.000 0.929 317 K CB -0.206 32.292 32.500 -0.004 0.000 0.713 317 K HN 0.321 nan 8.250 nan 0.000 0.439 318 E N 1.434 121.636 120.200 0.002 0.000 2.033 318 E HA -0.314 4.036 4.350 0.000 0.000 0.199 318 E C 2.216 178.819 176.600 0.005 0.000 1.011 318 E CA 1.656 58.058 56.400 0.003 0.000 0.815 318 E CB -0.039 29.663 29.700 0.004 0.000 0.755 318 E HN 0.281 nan 8.360 nan 0.000 0.451 319 Q N -0.342 119.463 119.800 0.007 0.000 2.297 319 Q HA -0.171 4.169 4.340 0.000 0.000 0.208 319 Q C 1.629 177.636 176.000 0.011 0.000 0.981 319 Q CA 0.981 56.790 55.803 0.010 0.000 0.876 319 Q CB 0.086 28.831 28.738 0.012 0.000 0.921 319 Q HN 0.293 nan 8.270 nan 0.000 0.446 320 L N -0.546 120.683 121.223 0.010 0.000 2.607 320 L HA 0.287 4.627 4.340 0.000 0.000 0.228 320 L C 1.000 177.873 176.870 0.006 0.000 1.123 320 L CA 1.340 56.187 54.840 0.011 0.000 0.890 320 L CB 0.105 42.170 42.059 0.010 0.000 1.103 320 L HN 0.386 nan 8.230 nan 0.000 0.468 321 G N 0.496 109.298 108.800 0.004 0.000 2.225 321 G HA2 -0.286 3.674 3.960 0.000 0.000 0.264 321 G HA3 -0.286 3.674 3.960 0.000 0.000 0.264 321 G C 0.263 175.161 174.900 -0.003 0.000 1.060 321 G CA 0.820 45.920 45.100 0.001 0.000 0.833 321 G HN 0.420 nan 8.290 nan 0.000 0.498 322 M N 0.000 119.598 119.600 -0.004 0.000 2.572 322 M HA 0.000 4.480 4.480 0.000 0.000 0.227 322 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 322 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 322 M HN 0.000 nan 8.290 nan 0.000 0.411