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 3dnf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVDIIIAEHA GFCFGVKRAV KLAEESLKES QGKVYTLGPI IHNPQEVNRL DATA SEQUENCE KNLGVFPSQG EEFKEGDTVI IRSHGIPPEK EEALRKKGLK VIDATCPYVK DATA SEQUENCE AVHEAVcQLT REGYFVVLVG EKNHPEVIGT LGYLRAcNGK GIVVETLEDI DATA SEQUENCE GEALKHERVG IVAQTTQNEE FFKEVVGEIA LWVKEVKVIN TICNATSLRQ DATA SEQUENCE ESVKKLAPEV DVMIIIGGKN SGNTRRLYYI SKELNPNTYH IETAEELQPE DATA SEQUENCE WFRGVKRVGI SAGASTPDWI IEQVKSRIQE I 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 V N 2.628 122.548 119.914 0.010 0.000 2.673 2 V HA 0.425 4.544 4.120 -0.002 0.000 0.303 2 V C -0.953 175.148 176.094 0.010 0.000 1.046 2 V CA 0.144 62.451 62.300 0.013 0.000 1.126 2 V CB 0.326 32.156 31.823 0.012 0.000 0.934 2 V HN 0.423 nan 8.190 nan 0.000 0.487 3 D N 2.699 123.108 120.400 0.014 0.000 2.927 3 D HA 0.503 5.142 4.640 -0.002 0.000 0.219 3 D C -1.105 175.205 176.300 0.016 0.000 1.248 3 D CA -0.367 53.640 54.000 0.012 0.000 0.861 3 D CB 2.352 43.159 40.800 0.012 0.000 1.677 3 D HN 0.778 nan 8.370 nan 0.000 0.511 4 I N 2.351 122.925 120.570 0.006 0.000 2.405 4 I HA 0.488 4.657 4.170 -0.002 0.000 0.280 4 I C -1.419 174.701 176.117 0.005 0.000 1.027 4 I CA -0.289 61.014 61.300 0.007 0.000 1.161 4 I CB 0.256 38.245 38.000 -0.019 0.000 1.300 4 I HN 0.288 nan 8.210 nan 0.000 0.463 5 I N 7.301 127.881 120.570 0.016 0.000 2.404 5 I HA 0.451 4.620 4.170 -0.002 0.000 0.293 5 I C -0.363 175.761 176.117 0.011 0.000 0.992 5 I CA -0.834 60.472 61.300 0.010 0.000 1.149 5 I CB 1.680 39.687 38.000 0.012 0.000 1.315 5 I HN 0.399 nan 8.210 nan 0.000 0.446 6 I N 5.011 125.580 120.570 -0.001 0.000 2.352 6 I HA 0.333 4.502 4.170 -0.002 0.000 0.290 6 I C 0.877 176.989 176.117 -0.010 0.000 1.036 6 I CA -0.322 60.975 61.300 -0.005 0.000 1.336 6 I CB 1.247 39.236 38.000 -0.018 0.000 1.407 6 I HN 0.693 nan 8.210 nan 0.000 0.497 7 A N 6.044 128.864 122.820 -0.000 0.000 2.540 7 A HA 0.036 4.355 4.320 -0.002 0.000 0.239 7 A C 0.469 178.041 177.584 -0.021 0.000 1.061 7 A CA -0.085 51.953 52.037 0.002 0.000 0.758 7 A CB 0.068 19.081 19.000 0.021 0.000 0.991 7 A HN 0.805 nan 8.150 nan 0.000 0.502 8 E N 0.953 121.125 120.200 -0.047 0.000 2.437 8 E HA 0.040 4.388 4.350 -0.002 0.000 0.263 8 E C -0.063 176.476 176.600 -0.103 0.000 1.030 8 E CA 0.235 56.528 56.400 -0.178 0.000 0.934 8 E CB 0.043 29.585 29.700 -0.262 0.000 0.943 8 E HN 0.829 nan 8.360 nan 0.000 0.444 9 H N -1.130 117.956 119.070 0.026 0.000 3.237 9 H HA -0.188 4.367 4.556 -0.002 0.000 0.231 9 H C -0.256 175.085 175.328 0.022 0.000 1.148 9 H CA 0.648 56.716 56.048 0.034 0.000 1.155 9 H CB -2.102 27.676 29.762 0.028 0.000 1.210 9 H HN 0.509 nan 8.280 nan 0.000 0.317 10 A N 1.131 123.986 122.820 0.059 0.000 2.477 10 A HA 0.484 4.803 4.320 -0.002 0.000 0.246 10 A C 1.528 179.109 177.584 -0.004 0.000 1.078 10 A CA 1.564 53.613 52.037 0.020 0.000 0.770 10 A CB 0.180 19.171 19.000 -0.014 0.000 1.011 10 A HN 1.336 nan 8.150 nan 0.000 0.494 11 G N 1.296 110.087 108.800 -0.016 0.000 2.498 11 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.251 11 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.251 11 G C -0.139 174.819 174.900 0.096 0.000 1.170 11 G CA -0.095 44.960 45.100 -0.074 0.000 0.944 11 G HN 0.996 nan 8.290 nan 0.000 0.567 12 F N 2.467 122.423 119.950 0.011 0.000 2.563 12 F HA 0.403 4.929 4.527 -0.002 0.000 0.363 12 F C 2.088 177.918 175.800 0.050 0.000 1.123 12 F CA -0.790 57.222 58.000 0.021 0.000 1.307 12 F CB -0.586 38.421 39.000 0.013 0.000 1.115 12 F HN 0.864 nan 8.300 nan 0.000 0.592 13 C N 2.917 122.365 119.300 0.246 0.000 2.705 13 C HA 0.154 4.613 4.460 -0.002 0.000 0.365 13 C C 2.028 177.142 174.990 0.207 0.000 1.353 13 C CA -1.108 58.021 59.018 0.184 0.000 2.339 13 C CB -0.742 27.058 27.740 0.101 0.000 2.576 13 C HN 0.884 nan 8.230 nan 0.000 0.716 14 F N 2.398 122.413 119.950 0.108 0.000 2.045 14 F HA -0.031 4.495 4.527 -0.002 0.000 0.297 14 F C 2.221 178.082 175.800 0.101 0.000 1.114 14 F CA 2.755 60.829 58.000 0.123 0.000 1.207 14 F CB -1.040 38.052 39.000 0.154 0.000 0.964 14 F HN 0.751 nan 8.300 nan 0.000 0.486 15 G N -0.308 108.406 108.800 -0.144 0.000 2.442 15 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.219 15 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.219 15 G C 1.702 176.459 174.900 -0.238 0.000 1.141 15 G CA 1.263 46.197 45.100 -0.276 0.000 0.763 15 G HN 0.420 nan 8.290 nan 0.000 0.554 16 V N 0.255 120.083 119.914 -0.144 0.000 2.407 16 V HA -0.046 4.073 4.120 -0.002 0.000 0.245 16 V C 2.719 178.745 176.094 -0.112 0.000 1.041 16 V CA 1.811 64.006 62.300 -0.175 0.000 1.040 16 V CB -0.303 31.355 31.823 -0.276 0.000 0.671 16 V HN 0.297 nan 8.190 nan 0.000 0.455 17 K N -0.002 120.396 120.400 -0.003 0.000 2.044 17 K HA -0.264 4.055 4.320 -0.002 0.000 0.210 17 K C 2.389 178.956 176.600 -0.054 0.000 1.049 17 K CA 2.020 58.347 56.287 0.066 0.000 0.927 17 K CB -0.259 32.302 32.500 0.102 0.000 0.713 17 K HN 0.309 nan 8.250 nan 0.000 0.443 18 R N 0.599 120.967 120.500 -0.220 0.000 2.066 18 R HA -0.126 4.213 4.340 -0.002 0.000 0.232 18 R C 2.228 178.435 176.300 -0.154 0.000 1.131 18 R CA 1.419 57.370 56.100 -0.248 0.000 0.955 18 R CB -0.264 29.725 30.300 -0.519 0.000 0.851 18 R HN 0.184 nan 8.270 nan 0.000 0.432 19 A N 0.487 123.210 122.820 -0.161 0.000 1.908 19 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 19 A C 2.290 179.829 177.584 -0.076 0.000 1.181 19 A CA 1.811 53.778 52.037 -0.117 0.000 0.627 19 A CB -0.683 18.235 19.000 -0.136 0.000 0.818 19 A HN 0.249 nan 8.150 nan 0.000 0.445 20 V N 0.074 119.956 119.914 -0.053 0.000 2.343 20 V HA -0.250 3.869 4.120 -0.002 0.000 0.247 20 V C 2.581 178.676 176.094 0.002 0.000 1.051 20 V CA 2.458 64.757 62.300 -0.002 0.000 1.036 20 V CB -0.633 31.238 31.823 0.081 0.000 0.654 20 V HN 0.594 nan 8.190 nan 0.000 0.451 21 K N 0.439 120.838 120.400 -0.002 0.000 2.032 21 K HA -0.137 4.181 4.320 -0.002 0.000 0.209 21 K C 1.925 178.516 176.600 -0.015 0.000 1.048 21 K CA 1.725 58.010 56.287 -0.002 0.000 0.927 21 K CB -0.715 31.780 32.500 -0.007 0.000 0.712 21 K HN 0.397 nan 8.250 nan 0.000 0.441 22 L N -0.220 120.985 121.223 -0.030 0.000 2.083 22 L HA -0.178 4.161 4.340 -0.002 0.000 0.209 22 L C 2.404 179.260 176.870 -0.024 0.000 1.083 22 L CA 1.310 56.133 54.840 -0.028 0.000 0.752 22 L CB -0.596 41.440 42.059 -0.040 0.000 0.899 22 L HN 0.277 nan 8.230 nan 0.000 0.433 23 A N -0.027 122.775 122.820 -0.029 0.000 1.858 23 A HA -0.224 4.095 4.320 -0.002 0.000 0.216 23 A C 2.161 179.729 177.584 -0.028 0.000 1.190 23 A CA 1.683 53.702 52.037 -0.029 0.000 0.617 23 A CB -0.475 18.504 19.000 -0.035 0.000 0.827 23 A HN 0.426 nan 8.150 nan 0.000 0.443 24 E N -0.251 119.935 120.200 -0.023 0.000 2.085 24 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 24 E C 1.970 178.558 176.600 -0.020 0.000 0.994 24 E CA 1.405 57.790 56.400 -0.024 0.000 0.801 24 E CB -0.185 29.507 29.700 -0.013 0.000 0.743 24 E HN 0.719 nan 8.360 nan 0.000 0.453 25 E N 0.404 120.596 120.200 -0.014 0.000 2.208 25 E HA -0.119 4.229 4.350 -0.002 0.000 0.193 25 E C 2.159 178.753 176.600 -0.009 0.000 0.988 25 E CA 1.015 57.410 56.400 -0.010 0.000 0.828 25 E CB -0.016 29.680 29.700 -0.006 0.000 0.763 25 E HN 0.187 nan 8.360 nan 0.000 0.478 26 S N 0.846 116.540 115.700 -0.011 0.000 2.442 26 S HA -0.093 4.376 4.470 -0.002 0.000 0.236 26 S C 1.995 176.591 174.600 -0.006 0.000 1.007 26 S CA 0.522 58.718 58.200 -0.007 0.000 0.965 26 S CB -0.329 62.867 63.200 -0.007 0.000 0.773 26 S HN 0.176 nan 8.310 nan 0.000 0.504 27 L N 0.727 121.943 121.223 -0.013 0.000 2.109 27 L HA 0.100 4.439 4.340 -0.002 0.000 0.207 27 L C 1.640 178.505 176.870 -0.007 0.000 1.086 27 L CA 0.804 55.637 54.840 -0.013 0.000 0.760 27 L CB -0.416 41.627 42.059 -0.026 0.000 0.910 27 L HN 0.269 nan 8.230 nan 0.000 0.437 28 K N 1.641 122.037 120.400 -0.008 0.000 2.453 28 K HA -0.093 4.226 4.320 -0.002 0.000 0.280 28 K C 0.050 176.650 176.600 -0.000 0.000 1.045 28 K CA 0.365 56.650 56.287 -0.004 0.000 1.059 28 K CB 0.185 32.682 32.500 -0.005 0.000 0.901 28 K HN 0.210 nan 8.250 nan 0.000 0.475 29 E N 0.606 120.807 120.200 0.001 0.000 2.971 29 E HA -0.196 4.153 4.350 -0.002 0.000 0.278 29 E C -0.763 175.841 176.600 0.007 0.000 1.009 29 E CA 0.864 57.266 56.400 0.004 0.000 0.862 29 E CB -1.635 28.067 29.700 0.004 0.000 1.436 29 E HN 0.738 nan 8.360 nan 0.000 0.434 30 S N -0.165 115.540 115.700 0.008 0.000 2.481 30 S HA 0.250 4.719 4.470 -0.002 0.000 0.276 30 S C 0.853 175.463 174.600 0.016 0.000 1.247 30 S CA -0.400 57.809 58.200 0.014 0.000 1.053 30 S CB 1.611 64.820 63.200 0.015 0.000 0.925 30 S HN 0.230 nan 8.310 nan 0.000 0.491 31 Q N 2.598 122.410 119.800 0.019 0.000 2.354 31 Q HA 0.199 4.537 4.340 -0.002 0.000 0.203 31 Q C 1.181 177.196 176.000 0.025 0.000 0.933 31 Q CA 0.655 56.469 55.803 0.020 0.000 0.901 31 Q CB 0.135 28.884 28.738 0.018 0.000 1.007 31 Q HN 0.886 nan 8.270 nan 0.000 0.495 32 G N 0.473 109.294 108.800 0.035 0.000 2.795 32 G HA2 0.360 4.319 3.960 -0.002 0.000 0.267 32 G HA3 0.360 4.319 3.960 -0.002 0.000 0.267 32 G C -1.205 173.721 174.900 0.042 0.000 1.362 32 G CA -0.676 44.452 45.100 0.047 0.000 1.048 32 G HN -0.060 nan 8.290 nan 0.000 0.547 33 K N -0.815 119.614 120.400 0.048 0.000 2.237 33 K HA 0.455 4.774 4.320 -0.002 0.000 0.270 33 K C -0.719 175.874 176.600 -0.011 0.000 1.015 33 K CA -0.339 55.931 56.287 -0.028 0.000 0.949 33 K CB 1.067 33.479 32.500 -0.147 0.000 0.976 33 K HN 0.095 nan 8.250 nan 0.000 0.472 34 V N 5.198 125.085 119.914 -0.044 0.000 2.370 34 V HA 0.299 4.418 4.120 -0.002 0.000 0.283 34 V C -1.101 174.963 176.094 -0.050 0.000 1.023 34 V CA -0.581 61.723 62.300 0.007 0.000 0.857 34 V CB 0.473 32.305 31.823 0.015 0.000 0.985 34 V HN 0.639 nan 8.190 nan 0.000 0.443 35 Y N 1.840 122.210 120.300 0.117 0.000 2.446 35 Y HA 0.577 5.126 4.550 -0.002 0.000 0.345 35 Y C 0.796 176.716 175.900 0.033 0.000 0.984 35 Y CA -0.838 57.339 58.100 0.129 0.000 1.058 35 Y CB 2.191 40.744 38.460 0.154 0.000 1.220 35 Y HN 0.688 nan 8.280 nan 0.000 0.455 36 T N 0.235 114.915 114.554 0.210 0.000 2.909 36 T HA 0.487 4.836 4.350 -0.002 0.000 0.286 36 T C -0.323 174.449 174.700 0.119 0.000 1.002 36 T CA -0.901 61.256 62.100 0.096 0.000 1.074 36 T CB 0.673 69.560 68.868 0.031 0.000 0.984 36 T HN 0.534 nan 8.240 nan 0.000 0.495 37 L N 3.614 124.862 121.223 0.043 0.000 2.462 37 L HA 0.450 4.789 4.340 -0.002 0.000 0.283 37 L C 1.429 178.343 176.870 0.073 0.000 1.166 37 L CA 0.300 55.178 54.840 0.062 0.000 0.964 37 L CB -1.203 40.868 42.059 0.020 0.000 1.294 37 L HN 1.287 nan 8.230 nan 0.000 0.449 38 G N 4.560 113.422 108.800 0.104 0.000 2.877 38 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.279 38 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.279 38 G C -2.765 172.152 174.900 0.029 0.000 1.431 38 G CA -1.122 44.018 45.100 0.067 0.000 0.883 38 G HN 0.452 nan 8.290 nan 0.000 0.547 39 P HA 0.175 nan 4.420 nan 0.000 0.268 39 P C 1.161 178.402 177.300 -0.097 0.000 1.204 39 P CA -0.162 62.909 63.100 -0.049 0.000 0.768 39 P CB 0.853 32.500 31.700 -0.088 0.000 0.842 40 I N 2.638 123.156 120.570 -0.086 0.000 2.493 40 I HA -0.121 4.048 4.170 -0.002 0.000 0.254 40 I C 0.812 176.832 176.117 -0.161 0.000 1.160 40 I CA 1.119 62.349 61.300 -0.118 0.000 1.445 40 I CB 0.111 38.054 38.000 -0.096 0.000 1.086 40 I HN 0.255 nan 8.210 nan 0.000 0.433 41 I N -3.364 117.111 120.570 -0.159 0.000 3.263 41 I HA 0.277 4.446 4.170 -0.002 0.000 0.314 41 I C -0.748 175.280 176.117 -0.148 0.000 1.269 41 I CA -0.923 60.284 61.300 -0.155 0.000 0.942 41 I CB 0.860 38.724 38.000 -0.225 0.000 1.305 41 I HN -0.096 nan 8.210 nan 0.000 0.474 42 H N 2.305 121.358 119.070 -0.028 0.000 3.014 42 H HA 0.412 4.967 4.556 -0.002 0.000 0.266 42 H C -0.690 174.653 175.328 0.024 0.000 1.455 42 H CA 0.111 56.165 56.048 0.010 0.000 1.402 42 H CB 0.074 29.850 29.762 0.023 0.000 1.626 42 H HN 0.611 nan 8.280 nan 0.000 0.520 43 N N 3.465 122.230 118.700 0.109 0.000 2.812 43 N HA 0.092 4.831 4.740 -0.002 0.000 0.262 43 N C -2.402 173.177 175.510 0.116 0.000 1.241 43 N CA -1.118 52.010 53.050 0.131 0.000 0.854 43 N CB 1.531 40.124 38.487 0.176 0.000 1.506 43 N HN 0.033 nan 8.380 nan 0.000 0.576 44 P HA -0.142 nan 4.420 nan 0.000 0.217 44 P C 0.856 178.225 177.300 0.114 0.000 1.150 44 P CA 1.186 64.341 63.100 0.091 0.000 0.832 44 P CB 0.303 32.053 31.700 0.084 0.000 0.787 45 Q N -0.562 119.336 119.800 0.162 0.000 2.084 45 Q HA -0.216 4.123 4.340 -0.002 0.000 0.202 45 Q C 2.238 178.408 176.000 0.284 0.000 0.978 45 Q CA 1.434 57.376 55.803 0.232 0.000 0.844 45 Q CB -0.389 28.544 28.738 0.325 0.000 0.898 45 Q HN 0.215 nan 8.270 nan 0.000 0.426 46 E N 0.191 120.578 120.200 0.312 0.000 2.072 46 E HA -0.117 4.232 4.350 -0.002 0.000 0.190 46 E C 1.830 178.523 176.600 0.154 0.000 0.982 46 E CA 0.792 57.390 56.400 0.330 0.000 0.803 46 E CB -0.041 29.895 29.700 0.392 0.000 0.755 46 E HN 0.089 nan 8.360 nan 0.000 0.453 47 V N 1.271 121.242 119.914 0.095 0.000 2.343 47 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 47 V C 2.265 178.360 176.094 0.000 0.000 1.051 47 V CA 2.034 64.351 62.300 0.028 0.000 1.036 47 V CB -0.848 30.985 31.823 0.017 0.000 0.654 47 V HN 0.395 nan 8.190 nan 0.000 0.451 48 N N 0.293 119.007 118.700 0.024 0.000 2.120 48 N HA -0.208 4.531 4.740 -0.002 0.000 0.188 48 N C 2.017 177.491 175.510 -0.059 0.000 1.024 48 N CA 1.572 54.617 53.050 -0.010 0.000 0.852 48 N CB -0.267 38.233 38.487 0.020 0.000 1.003 48 N HN 0.349 nan 8.380 nan 0.000 0.424 49 R N 0.055 120.528 120.500 -0.044 0.000 2.081 49 R HA -0.059 4.280 4.340 -0.002 0.000 0.235 49 R C 2.023 178.243 176.300 -0.134 0.000 1.131 49 R CA 1.260 57.282 56.100 -0.130 0.000 0.960 49 R CB -0.304 29.903 30.300 -0.155 0.000 0.856 49 R HN 0.305 nan 8.270 nan 0.000 0.436 50 L N 0.542 121.707 121.223 -0.096 0.000 2.093 50 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 50 L C 2.658 179.376 176.870 -0.255 0.000 1.085 50 L CA 1.382 56.141 54.840 -0.136 0.000 0.755 50 L CB -0.382 41.624 42.059 -0.088 0.000 0.904 50 L HN 0.198 nan 8.230 nan 0.000 0.435 51 K N 0.371 120.605 120.400 -0.277 0.000 2.032 51 K HA -0.191 4.128 4.320 -0.002 0.000 0.209 51 K C 1.907 178.238 176.600 -0.448 0.000 1.048 51 K CA 1.619 57.621 56.287 -0.474 0.000 0.927 51 K CB 0.018 32.357 32.500 -0.270 0.000 0.712 51 K HN 0.219 nan 8.250 nan 0.000 0.441 52 N N 0.657 119.209 118.700 -0.246 0.000 2.272 52 N HA -0.153 4.586 4.740 -0.002 0.000 0.185 52 N C 1.445 176.849 175.510 -0.176 0.000 1.014 52 N CA 1.009 53.953 53.050 -0.176 0.000 0.870 52 N CB -0.057 38.346 38.487 -0.140 0.000 0.975 52 N HN 0.276 nan 8.380 nan 0.000 0.433 53 L N -1.434 119.665 121.223 -0.207 0.000 2.446 53 L HA 0.184 4.523 4.340 -0.002 0.000 0.219 53 L C 1.142 177.902 176.870 -0.184 0.000 1.116 53 L CA 0.481 55.222 54.840 -0.165 0.000 0.844 53 L CB 0.007 41.982 42.059 -0.141 0.000 0.970 53 L HN 0.252 nan 8.230 nan 0.000 0.457 54 G N 0.010 108.603 108.800 -0.345 0.000 2.148 54 G HA2 -0.177 3.781 3.960 -0.002 0.000 0.157 54 G HA3 -0.177 3.781 3.960 -0.002 0.000 0.157 54 G C -0.117 174.515 174.900 -0.448 0.000 1.012 54 G CA -0.412 44.472 45.100 -0.360 0.000 0.677 54 G HN 0.016 nan 8.290 nan 0.000 0.506 55 V N 1.681 121.278 119.914 -0.528 0.000 2.311 55 V HA 0.627 4.746 4.120 -0.002 0.000 0.275 55 V C -0.136 175.690 176.094 -0.446 0.000 1.022 55 V CA -0.603 61.505 62.300 -0.319 0.000 0.830 55 V CB 0.457 32.178 31.823 -0.168 0.000 1.012 55 V HN 0.227 nan 8.190 nan 0.000 0.452 56 F N 6.913 126.789 119.950 -0.124 0.000 2.408 56 F HA 0.489 5.015 4.527 -0.002 0.000 0.344 56 F C -1.896 173.955 175.800 0.085 0.000 1.112 56 F CA -2.807 55.150 58.000 -0.072 0.000 1.096 56 F CB 1.568 40.432 39.000 -0.226 0.000 1.129 56 F HN 0.294 nan 8.300 nan 0.000 0.486 57 P HA 0.080 nan 4.420 nan 0.000 0.276 57 P C -0.481 177.007 177.300 0.314 0.000 1.264 57 P CA -0.313 62.918 63.100 0.219 0.000 0.769 57 P CB 0.924 32.693 31.700 0.116 0.000 0.840 58 S N 2.978 118.892 115.700 0.358 0.000 2.572 58 S HA 0.075 4.543 4.470 -0.002 0.000 0.279 58 S C 1.066 175.760 174.600 0.155 0.000 1.341 58 S CA -0.158 58.227 58.200 0.308 0.000 1.043 58 S CB 0.861 64.247 63.200 0.311 0.000 0.887 58 S HN 0.453 nan 8.310 nan 0.000 0.516 59 Q N 2.136 121.983 119.800 0.078 0.000 2.349 59 Q HA 0.312 4.651 4.340 -0.002 0.000 0.209 59 Q C 1.230 177.215 176.000 -0.025 0.000 0.920 59 Q CA 0.525 56.345 55.803 0.029 0.000 0.901 59 Q CB 0.190 28.937 28.738 0.015 0.000 1.021 59 Q HN 0.912 nan 8.270 nan 0.000 0.519 60 G N 0.423 109.158 108.800 -0.109 0.000 3.535 60 G HA2 0.098 4.057 3.960 -0.002 0.000 0.169 60 G HA3 0.098 4.057 3.960 -0.002 0.000 0.169 60 G C -0.959 173.725 174.900 -0.360 0.000 1.241 60 G CA -0.294 44.709 45.100 -0.162 0.000 1.334 60 G HN 0.006 nan 8.290 nan 0.000 0.717 61 E N 1.030 120.929 120.200 -0.500 0.000 3.385 61 E HA 0.206 4.555 4.350 -0.002 0.000 0.206 61 E C 1.254 177.296 176.600 -0.929 0.000 0.997 61 E CA 0.070 55.979 56.400 -0.818 0.000 1.278 61 E CB 0.230 29.708 29.700 -0.370 0.000 1.165 61 E HN 0.498 nan 8.360 nan 0.000 0.452 62 E N 0.198 119.818 120.200 -0.966 0.000 2.385 62 E HA -0.041 4.308 4.350 -0.002 0.000 0.194 62 E C 0.104 176.398 176.600 -0.509 0.000 1.013 62 E CA -0.096 55.969 56.400 -0.559 0.000 0.866 62 E CB -0.473 29.045 29.700 -0.304 0.000 0.832 62 E HN 0.258 nan 8.360 nan 0.000 0.500 63 F N 3.068 122.771 119.950 -0.411 0.000 2.459 63 F HA 0.373 4.899 4.527 -0.002 0.000 0.346 63 F C 0.658 176.392 175.800 -0.111 0.000 1.128 63 F CA -1.027 56.765 58.000 -0.347 0.000 1.268 63 F CB 0.290 38.979 39.000 -0.518 0.000 1.161 63 F HN -0.170 nan 8.300 nan 0.000 0.583 64 K N 0.303 120.823 120.400 0.201 0.000 2.346 64 K HA 0.385 4.704 4.320 -0.002 0.000 0.238 64 K C -0.767 175.909 176.600 0.127 0.000 1.039 64 K CA -1.046 55.316 56.287 0.126 0.000 0.861 64 K CB 1.348 33.890 32.500 0.070 0.000 1.278 64 K HN 0.745 nan 8.250 nan 0.000 0.460 65 E N -0.221 120.029 120.200 0.084 0.000 2.765 65 E HA -0.082 4.267 4.350 -0.002 0.000 0.256 65 E C 0.470 177.108 176.600 0.064 0.000 0.935 65 E CA 1.894 58.332 56.400 0.064 0.000 0.954 65 E CB -0.243 29.483 29.700 0.043 0.000 0.908 65 E HN 0.851 nan 8.360 nan 0.000 0.500 66 G N 4.070 112.905 108.800 0.057 0.000 2.241 66 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.244 66 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.244 66 G C 0.008 174.950 174.900 0.070 0.000 0.998 66 G CA 0.165 45.296 45.100 0.052 0.000 0.621 66 G HN 0.639 nan 8.290 nan 0.000 0.519 67 D N 1.016 121.480 120.400 0.107 0.000 2.360 67 D HA 0.523 5.162 4.640 -0.002 0.000 0.242 67 D C 0.488 176.852 176.300 0.107 0.000 1.184 67 D CA 0.696 54.791 54.000 0.158 0.000 0.930 67 D CB 0.816 41.799 40.800 0.307 0.000 1.161 67 D HN 0.096 nan 8.370 nan 0.000 0.447 68 T N 0.324 114.952 114.554 0.124 0.000 2.794 68 T HA 0.492 4.841 4.350 -0.002 0.000 0.280 68 T C -0.267 174.469 174.700 0.060 0.000 0.987 68 T CA -0.742 61.393 62.100 0.059 0.000 0.993 68 T CB 1.093 69.989 68.868 0.047 0.000 0.939 68 T HN 0.214 nan 8.240 nan 0.000 0.449 69 V N 1.814 121.690 119.914 -0.062 0.000 2.487 69 V HA 0.716 4.835 4.120 -0.002 0.000 0.298 69 V C -0.669 175.372 176.094 -0.088 0.000 1.028 69 V CA -1.051 61.160 62.300 -0.148 0.000 0.860 69 V CB 1.152 32.684 31.823 -0.485 0.000 0.991 69 V HN 0.819 nan 8.190 nan 0.000 0.427 70 I N 5.557 126.099 120.570 -0.046 0.000 2.339 70 I HA 0.453 4.622 4.170 -0.002 0.000 0.290 70 I C 0.051 176.139 176.117 -0.048 0.000 0.994 70 I CA -0.488 60.789 61.300 -0.038 0.000 1.191 70 I CB 1.597 39.583 38.000 -0.024 0.000 1.343 70 I HN 0.535 nan 8.210 nan 0.000 0.458 71 I N 6.478 127.023 120.570 -0.042 0.000 2.556 71 I HA 0.168 4.336 4.170 -0.002 0.000 0.284 71 I C 0.921 176.995 176.117 -0.070 0.000 1.114 71 I CA -0.257 61.026 61.300 -0.028 0.000 1.418 71 I CB 0.257 38.265 38.000 0.014 0.000 1.394 71 I HN 0.555 nan 8.210 nan 0.000 0.552 72 R N 3.306 123.721 120.500 -0.142 0.000 2.801 72 R HA 0.030 4.369 4.340 -0.002 0.000 0.273 72 R C 1.548 177.688 176.300 -0.266 0.000 1.080 72 R CA 0.189 56.114 56.100 -0.292 0.000 1.197 72 R CB 0.365 30.325 30.300 -0.567 0.000 1.109 72 R HN 0.799 nan 8.270 nan 0.000 0.535 73 S N 0.418 115.971 115.700 -0.245 0.000 2.419 73 S HA -0.200 4.269 4.470 -0.002 0.000 0.235 73 S C 1.637 176.226 174.600 -0.018 0.000 1.019 73 S CA 1.544 59.675 58.200 -0.116 0.000 0.982 73 S CB -0.654 62.487 63.200 -0.098 0.000 0.789 73 S HN 0.861 nan 8.310 nan 0.000 0.490 74 H N 0.940 120.047 119.070 0.062 0.000 2.555 74 H HA 0.405 4.960 4.556 -0.002 0.000 0.269 74 H C 1.282 176.688 175.328 0.129 0.000 0.988 74 H CA -0.105 56.009 56.048 0.110 0.000 1.178 74 H CB -0.794 29.067 29.762 0.166 0.000 1.373 74 H HN 0.579 nan 8.280 nan 0.000 0.588 75 G N 1.736 110.743 108.800 0.346 0.000 2.804 75 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.230 75 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.230 75 G C -0.327 174.811 174.900 0.398 0.000 1.386 75 G CA 0.087 45.398 45.100 0.351 0.000 0.875 75 G HN 0.793 nan 8.290 nan 0.000 0.557 76 I N -3.853 116.902 120.570 0.307 0.000 3.093 76 I HA 0.702 4.871 4.170 -0.002 0.000 0.308 76 I C -2.865 173.342 176.117 0.151 0.000 1.303 76 I CA -2.885 58.532 61.300 0.196 0.000 0.975 76 I CB 2.025 40.108 38.000 0.138 0.000 1.286 76 I HN 0.469 nan 8.210 nan 0.000 0.459 77 P HA 0.152 nan 4.420 nan 0.000 0.267 77 P C -2.080 175.094 177.300 -0.209 0.000 1.200 77 P CA -0.970 62.057 63.100 -0.123 0.000 0.772 77 P CB 0.018 31.657 31.700 -0.101 0.000 0.855 78 P HA -0.197 nan 4.420 nan 0.000 0.218 78 P C 1.132 178.319 177.300 -0.189 0.000 1.149 78 P CA 1.525 64.386 63.100 -0.399 0.000 0.817 78 P CB -0.019 31.273 31.700 -0.681 0.000 0.785 79 E N 1.318 121.411 120.200 -0.177 0.000 2.204 79 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 79 E C 1.954 178.519 176.600 -0.058 0.000 0.989 79 E CA 1.042 57.382 56.400 -0.100 0.000 0.824 79 E CB -0.612 29.034 29.700 -0.090 0.000 0.756 79 E HN 0.272 nan 8.360 nan 0.000 0.477 80 K N 1.098 121.466 120.400 -0.052 0.000 2.076 80 K HA -0.149 4.170 4.320 -0.002 0.000 0.204 80 K C 2.282 178.879 176.600 -0.006 0.000 1.051 80 K CA 1.227 57.505 56.287 -0.015 0.000 0.949 80 K CB 0.016 32.516 32.500 0.001 0.000 0.726 80 K HN 0.160 nan 8.250 nan 0.000 0.443 81 E N 0.593 120.788 120.200 -0.007 0.000 2.085 81 E HA -0.270 4.079 4.350 -0.002 0.000 0.194 81 E C 1.810 178.407 176.600 -0.005 0.000 0.994 81 E CA 1.560 57.963 56.400 0.005 0.000 0.801 81 E CB 0.005 29.724 29.700 0.032 0.000 0.743 81 E HN 0.213 nan 8.360 nan 0.000 0.453 82 E N 0.498 120.689 120.200 -0.015 0.000 2.077 82 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 82 E C 1.761 178.356 176.600 -0.007 0.000 0.989 82 E CA 1.529 57.921 56.400 -0.013 0.000 0.800 82 E CB -0.443 29.243 29.700 -0.023 0.000 0.746 82 E HN 0.370 nan 8.360 nan 0.000 0.452 83 A N 0.348 123.165 122.820 -0.006 0.000 1.940 83 A HA -0.155 4.164 4.320 -0.002 0.000 0.219 83 A C 2.321 179.915 177.584 0.017 0.000 1.176 83 A CA 1.527 53.568 52.037 0.006 0.000 0.631 83 A CB -0.732 18.274 19.000 0.010 0.000 0.814 83 A HN 0.343 nan 8.150 nan 0.000 0.446 84 L N -1.256 119.972 121.223 0.009 0.000 2.056 84 L HA -0.169 4.170 4.340 -0.002 0.000 0.207 84 L C 2.852 179.715 176.870 -0.011 0.000 1.078 84 L CA 1.404 56.241 54.840 -0.005 0.000 0.749 84 L CB -0.467 41.557 42.059 -0.058 0.000 0.901 84 L HN 0.336 nan 8.230 nan 0.000 0.433 85 R N 0.280 120.774 120.500 -0.010 0.000 2.081 85 R HA -0.163 4.176 4.340 -0.002 0.000 0.235 85 R C 2.248 178.551 176.300 0.005 0.000 1.131 85 R CA 1.273 57.371 56.100 -0.004 0.000 0.960 85 R CB -0.232 30.067 30.300 -0.001 0.000 0.856 85 R HN 0.324 nan 8.270 nan 0.000 0.436 86 K N 0.536 120.941 120.400 0.008 0.000 2.283 86 K HA -0.127 4.192 4.320 -0.002 0.000 0.202 86 K C 1.824 178.435 176.600 0.018 0.000 1.048 86 K CA 0.862 57.156 56.287 0.011 0.000 0.948 86 K CB 0.028 32.533 32.500 0.008 0.000 0.742 86 K HN 0.040 nan 8.250 nan 0.000 0.458 87 K N -0.063 120.354 120.400 0.027 0.000 2.486 87 K HA -0.055 4.264 4.320 -0.002 0.000 0.194 87 K C 0.507 177.131 176.600 0.040 0.000 1.033 87 K CA 0.665 56.978 56.287 0.042 0.000 1.004 87 K CB 0.257 32.802 32.500 0.076 0.000 0.798 87 K HN 0.306 nan 8.250 nan 0.000 0.495 88 G N 1.088 109.904 108.800 0.027 0.000 2.132 88 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.228 88 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.228 88 G C -0.194 174.722 174.900 0.026 0.000 1.000 88 G CA -0.057 45.057 45.100 0.025 0.000 0.693 88 G HN 0.172 nan 8.290 nan 0.000 0.515 89 L N 0.031 121.262 121.223 0.014 0.000 2.375 89 L HA 0.453 4.792 4.340 -0.002 0.000 0.271 89 L C 1.014 177.876 176.870 -0.014 0.000 1.107 89 L CA -0.753 54.083 54.840 -0.006 0.000 0.806 89 L CB 1.228 43.244 42.059 -0.071 0.000 1.146 89 L HN 0.117 nan 8.230 nan 0.000 0.447 90 K N 2.458 122.854 120.400 -0.007 0.000 2.310 90 K HA 0.301 4.620 4.320 -0.002 0.000 0.290 90 K C -1.091 175.493 176.600 -0.026 0.000 1.077 90 K CA -0.410 55.873 56.287 -0.007 0.000 0.922 90 K CB 0.728 33.231 32.500 0.006 0.000 1.057 90 K HN 0.356 nan 8.250 nan 0.000 0.479 91 V N 7.058 126.956 119.914 -0.027 0.000 2.383 91 V HA 0.284 4.403 4.120 -0.002 0.000 0.275 91 V C 0.202 176.284 176.094 -0.021 0.000 1.036 91 V CA -0.600 61.677 62.300 -0.038 0.000 0.889 91 V CB 1.103 32.905 31.823 -0.035 0.000 0.985 91 V HN 0.677 nan 8.190 nan 0.000 0.459 92 I N 4.081 124.636 120.570 -0.025 0.000 2.330 92 I HA 0.300 4.469 4.170 -0.002 0.000 0.289 92 I C -0.303 175.805 176.117 -0.015 0.000 1.001 92 I CA -0.361 60.929 61.300 -0.016 0.000 1.193 92 I CB 1.539 39.529 38.000 -0.016 0.000 1.345 92 I HN 0.520 nan 8.210 nan 0.000 0.461 93 D N 6.254 126.652 120.400 -0.004 0.000 2.441 93 D HA 0.308 4.947 4.640 -0.002 0.000 0.221 93 D C 0.569 176.864 176.300 -0.009 0.000 1.156 93 D CA -0.201 53.803 54.000 0.006 0.000 0.896 93 D CB 1.392 42.210 40.800 0.029 0.000 1.028 93 D HN 0.607 nan 8.370 nan 0.000 0.509 94 A N 3.307 126.111 122.820 -0.026 0.000 2.370 94 A HA 0.150 4.469 4.320 -0.002 0.000 0.238 94 A C 0.915 178.467 177.584 -0.054 0.000 1.289 94 A CA -0.325 51.681 52.037 -0.052 0.000 0.885 94 A CB -0.366 18.590 19.000 -0.073 0.000 0.961 94 A HN 0.446 nan 8.150 nan 0.000 0.499 95 T N 0.673 115.216 114.554 -0.017 0.000 2.905 95 T HA 0.038 4.387 4.350 -0.002 0.000 0.299 95 T C 0.544 175.228 174.700 -0.027 0.000 1.024 95 T CA 0.220 62.317 62.100 -0.004 0.000 1.151 95 T CB -0.078 68.814 68.868 0.041 0.000 0.987 95 T HN 0.473 nan 8.240 nan 0.000 0.535 96 C N 6.873 126.162 119.300 -0.018 0.000 2.596 96 C HA 0.111 4.570 4.460 -0.002 0.000 0.414 96 C C -0.635 174.383 174.990 0.047 0.000 1.396 96 C CA -1.606 57.428 59.018 0.026 0.000 1.698 96 C CB -0.070 27.722 27.740 0.087 0.000 2.572 96 C HN 0.718 nan 8.230 nan 0.000 0.604 97 P HA -0.126 nan 4.420 nan 0.000 0.217 97 P C 0.714 177.964 177.300 -0.084 0.000 1.148 97 P CA 1.790 64.903 63.100 0.021 0.000 0.828 97 P CB -0.095 31.668 31.700 0.104 0.000 0.783 98 Y N -1.295 119.024 120.300 0.031 0.000 2.293 98 Y HA -0.148 4.401 4.550 -0.002 0.000 0.291 98 Y C 2.343 178.177 175.900 -0.110 0.000 1.137 98 Y CA 0.852 58.931 58.100 -0.035 0.000 1.202 98 Y CB -1.163 37.293 38.460 -0.006 0.000 0.990 98 Y HN -0.220 nan 8.280 nan 0.000 0.537 99 V N -0.126 119.793 119.914 0.008 0.000 2.358 99 V HA -0.248 3.871 4.120 -0.002 0.000 0.246 99 V C 2.243 178.031 176.094 -0.511 0.000 1.047 99 V CA 1.533 63.723 62.300 -0.184 0.000 1.035 99 V CB -0.398 31.346 31.823 -0.132 0.000 0.658 99 V HN 0.255 nan 8.190 nan 0.000 0.452 100 K N 0.672 120.811 120.400 -0.436 0.000 2.103 100 K HA -0.080 4.239 4.320 -0.002 0.000 0.207 100 K C 2.229 178.653 176.600 -0.294 0.000 1.048 100 K CA 1.581 57.596 56.287 -0.452 0.000 0.930 100 K CB -0.933 31.439 32.500 -0.214 0.000 0.716 100 K HN 0.486 nan 8.250 nan 0.000 0.444 101 A N 0.767 123.464 122.820 -0.205 0.000 1.972 101 A HA -0.101 4.218 4.320 -0.002 0.000 0.219 101 A C 2.432 179.960 177.584 -0.093 0.000 1.169 101 A CA 1.429 53.386 52.037 -0.134 0.000 0.635 101 A CB -0.436 18.484 19.000 -0.133 0.000 0.810 101 A HN 0.066 nan 8.150 nan 0.000 0.446 102 V N -0.506 119.341 119.914 -0.111 0.000 2.323 102 V HA -0.260 3.858 4.120 -0.002 0.000 0.244 102 V C 2.202 178.315 176.094 0.032 0.000 1.041 102 V CA 2.057 64.335 62.300 -0.036 0.000 1.025 102 V CB -1.357 30.456 31.823 -0.016 0.000 0.656 102 V HN 0.734 nan 8.190 nan 0.000 0.451 103 H N 0.016 119.001 119.070 -0.141 0.000 2.321 103 H HA -0.187 4.368 4.556 -0.002 0.000 0.295 103 H C 2.489 177.738 175.328 -0.131 0.000 1.102 103 H CA 1.506 57.410 56.048 -0.241 0.000 1.266 103 H CB 0.088 29.434 29.762 -0.692 0.000 1.363 103 H HN 0.392 nan 8.280 nan 0.000 0.492 104 E N 0.652 120.855 120.200 0.006 0.000 2.077 104 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 104 E C 2.504 179.116 176.600 0.020 0.000 0.989 104 E CA 0.844 57.247 56.400 0.006 0.000 0.800 104 E CB -0.274 29.412 29.700 -0.024 0.000 0.746 104 E HN 0.492 nan 8.360 nan 0.000 0.452 105 A N 1.283 124.109 122.820 0.010 0.000 1.969 105 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 105 A C 2.510 180.108 177.584 0.023 0.000 1.169 105 A CA 1.675 53.718 52.037 0.009 0.000 0.635 105 A CB -0.612 18.388 19.000 -0.001 0.000 0.810 105 A HN 0.211 nan 8.150 nan 0.000 0.445 106 V N -3.433 116.504 119.914 0.040 0.000 2.719 106 V HA -0.158 3.961 4.120 -0.002 0.000 0.252 106 V C 2.192 178.313 176.094 0.046 0.000 1.065 106 V CA 1.555 63.877 62.300 0.037 0.000 1.086 106 V CB -1.537 30.312 31.823 0.044 0.000 0.700 106 V HN 0.514 nan 8.190 nan 0.000 0.467 107 c N 0.031 118.668 118.600 0.061 0.000 2.466 107 c HA -0.090 4.479 4.570 -0.002 0.000 0.278 107 c C 2.786 176.912 174.090 0.060 0.000 1.288 107 c CA 1.484 57.852 56.329 0.065 0.000 1.722 107 c CB -0.841 41.717 42.510 0.081 0.000 2.017 107 c HN 0.731 nan 8.230 nan 0.000 0.488 108 Q N 0.624 120.456 119.800 0.054 0.000 2.030 108 Q HA -0.209 4.130 4.340 -0.002 0.000 0.204 108 Q C 2.146 178.202 176.000 0.094 0.000 0.986 108 Q CA 1.724 57.563 55.803 0.059 0.000 0.843 108 Q CB -0.242 28.520 28.738 0.041 0.000 0.904 108 Q HN 0.653 nan 8.270 nan 0.000 0.420 109 L N 0.022 121.300 121.223 0.092 0.000 2.079 109 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 109 L C 2.554 179.560 176.870 0.227 0.000 1.081 109 L CA 1.630 56.574 54.840 0.174 0.000 0.752 109 L CB -0.600 41.492 42.059 0.055 0.000 0.896 109 L HN 0.298 nan 8.230 nan 0.000 0.433 110 T N -0.832 113.792 114.554 0.117 0.000 2.746 110 T HA -0.161 4.187 4.350 -0.002 0.000 0.267 110 T C 2.016 176.761 174.700 0.074 0.000 1.039 110 T CA 1.137 63.285 62.100 0.081 0.000 1.142 110 T CB -0.145 68.748 68.868 0.043 0.000 0.866 110 T HN 0.282 nan 8.240 nan 0.000 0.444 111 R N 0.914 121.459 120.500 0.075 0.000 2.120 111 R HA -0.027 4.312 4.340 -0.002 0.000 0.234 111 R C 2.090 178.423 176.300 0.055 0.000 1.123 111 R CA 1.078 57.212 56.100 0.057 0.000 0.975 111 R CB -0.118 30.214 30.300 0.053 0.000 0.866 111 R HN 0.520 nan 8.270 nan 0.000 0.446 112 E N -0.645 119.615 120.200 0.099 0.000 2.489 112 E HA 0.052 4.401 4.350 -0.002 0.000 0.193 112 E C 0.515 177.060 176.600 -0.092 0.000 1.057 112 E CA 0.288 56.736 56.400 0.080 0.000 0.866 112 E CB 0.629 30.488 29.700 0.266 0.000 0.916 112 E HN 0.501 nan 8.360 nan 0.000 0.500 113 G N 1.019 109.786 108.800 -0.056 0.000 2.142 113 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.225 113 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.225 113 G C -0.475 174.300 174.900 -0.209 0.000 1.015 113 G CA -0.272 44.749 45.100 -0.130 0.000 0.716 113 G HN 0.192 nan 8.290 nan 0.000 0.508 114 Y N -0.749 119.578 120.300 0.046 0.000 2.334 114 Y HA 0.608 5.157 4.550 -0.002 0.000 0.328 114 Y C 0.635 176.562 175.900 0.046 0.000 1.130 114 Y CA -1.307 56.830 58.100 0.061 0.000 1.163 114 Y CB 0.906 39.393 38.460 0.045 0.000 1.207 114 Y HN 0.213 nan 8.280 nan 0.000 0.471 115 F N 3.144 123.128 119.950 0.058 0.000 2.456 115 F HA 0.471 4.997 4.527 -0.002 0.000 0.358 115 F C -0.586 175.207 175.800 -0.012 0.000 1.095 115 F CA -0.581 57.345 58.000 -0.122 0.000 1.216 115 F CB 0.387 39.083 39.000 -0.507 0.000 1.125 115 F HN 0.144 nan 8.300 nan 0.000 0.549 116 V N 7.176 126.730 119.914 -0.599 0.000 2.427 116 V HA 0.363 4.481 4.120 -0.002 0.000 0.286 116 V C -0.447 175.472 176.094 -0.291 0.000 1.034 116 V CA -0.764 61.358 62.300 -0.298 0.000 0.893 116 V CB 1.363 33.059 31.823 -0.212 0.000 0.982 116 V HN 0.586 nan 8.190 nan 0.000 0.452 117 V N 6.117 126.000 119.914 -0.052 0.000 2.417 117 V HA 0.438 4.556 4.120 -0.002 0.000 0.291 117 V C -0.471 175.646 176.094 0.039 0.000 1.024 117 V CA -0.569 61.745 62.300 0.023 0.000 0.861 117 V CB 1.658 33.537 31.823 0.093 0.000 0.985 117 V HN 0.649 nan 8.190 nan 0.000 0.436 118 L N 7.443 128.696 121.223 0.049 0.000 2.294 118 L HA 0.596 4.935 4.340 -0.002 0.000 0.283 118 L C -0.362 176.580 176.870 0.120 0.000 1.015 118 L CA -0.003 54.883 54.840 0.076 0.000 0.831 118 L CB 1.589 43.679 42.059 0.052 0.000 1.217 118 L HN 0.415 nan 8.230 nan 0.000 0.420 119 V N 5.986 126.004 119.914 0.173 0.000 2.408 119 V HA 0.883 5.002 4.120 -0.002 0.000 0.267 119 V C 0.814 177.026 176.094 0.196 0.000 1.047 119 V CA 0.507 62.949 62.300 0.235 0.000 0.937 119 V CB -0.015 32.019 31.823 0.353 0.000 0.999 119 V HN 1.043 nan 8.190 nan 0.000 0.472 120 G N 3.997 112.910 108.800 0.189 0.000 2.317 120 G HA2 0.297 4.256 3.960 -0.002 0.000 0.293 120 G HA3 0.297 4.256 3.960 -0.002 0.000 0.293 120 G C -1.459 173.493 174.900 0.086 0.000 1.287 120 G CA -0.711 44.452 45.100 0.105 0.000 0.850 120 G HN 0.536 nan 8.290 nan 0.000 0.515 121 E N 0.318 120.550 120.200 0.053 0.000 2.115 121 E HA 0.301 4.650 4.350 -0.002 0.000 0.282 121 E C 1.066 177.719 176.600 0.087 0.000 0.987 121 E CA -0.536 55.901 56.400 0.062 0.000 0.797 121 E CB 0.803 30.548 29.700 0.074 0.000 1.086 121 E HN 0.470 nan 8.360 nan 0.000 0.397 122 K N 2.769 123.210 120.400 0.068 0.000 2.089 122 K HA -0.213 4.106 4.320 -0.002 0.000 0.210 122 K C 1.038 177.673 176.600 0.059 0.000 1.048 122 K CA 1.750 58.074 56.287 0.061 0.000 0.926 122 K CB -0.060 32.468 32.500 0.047 0.000 0.714 122 K HN 0.516 nan 8.250 nan 0.000 0.448 123 N N -0.161 118.572 118.700 0.056 0.000 2.398 123 N HA -0.055 4.684 4.740 -0.002 0.000 0.188 123 N C 0.010 175.535 175.510 0.025 0.000 1.122 123 N CA -0.245 52.824 53.050 0.032 0.000 0.866 123 N CB 0.106 38.603 38.487 0.017 0.000 0.970 123 N HN 0.201 nan 8.380 nan 0.000 0.462 124 H N 1.164 120.227 119.070 -0.012 0.000 2.683 124 H HA 0.089 4.644 4.556 -0.002 0.000 0.339 124 H C -1.608 173.676 175.328 -0.074 0.000 1.081 124 H CA -1.570 54.461 56.048 -0.028 0.000 1.432 124 H CB 1.252 31.010 29.762 -0.006 0.000 1.462 124 H HN -0.068 nan 8.280 nan 0.000 0.557 125 P HA -0.218 nan 4.420 nan 0.000 0.216 125 P C 1.161 178.384 177.300 -0.129 0.000 1.150 125 P CA 1.419 64.272 63.100 -0.411 0.000 0.843 125 P CB 0.230 31.303 31.700 -1.046 0.000 0.787 126 E N -0.324 120.013 120.200 0.228 0.000 2.077 126 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 126 E C 1.802 178.522 176.600 0.201 0.000 0.989 126 E CA 1.195 57.757 56.400 0.270 0.000 0.800 126 E CB -0.280 29.577 29.700 0.262 0.000 0.746 126 E HN -0.021 nan 8.360 nan 0.000 0.452 127 V N 1.366 121.389 119.914 0.181 0.000 2.358 127 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 127 V C 2.383 178.536 176.094 0.099 0.000 1.047 127 V CA 1.553 63.928 62.300 0.124 0.000 1.035 127 V CB -0.387 31.502 31.823 0.111 0.000 0.658 127 V HN 0.326 nan 8.190 nan 0.000 0.452 128 I N 0.781 121.394 120.570 0.072 0.000 2.208 128 I HA -0.191 3.978 4.170 -0.002 0.000 0.245 128 I C 2.615 178.764 176.117 0.054 0.000 1.097 128 I CA 1.732 63.055 61.300 0.039 0.000 1.363 128 I CB -1.001 36.999 38.000 -0.000 0.000 1.051 128 I HN 0.414 nan 8.210 nan 0.000 0.413 129 G N 0.294 109.153 108.800 0.099 0.000 2.446 129 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.217 129 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.217 129 G C 1.662 176.656 174.900 0.157 0.000 1.168 129 G CA 1.523 46.716 45.100 0.156 0.000 0.771 129 G HN 0.296 nan 8.290 nan 0.000 0.551 130 T N 1.322 115.996 114.554 0.200 0.000 2.821 130 T HA 0.023 4.371 4.350 -0.002 0.000 0.267 130 T C 2.423 177.191 174.700 0.113 0.000 1.046 130 T CA 0.666 62.885 62.100 0.199 0.000 1.139 130 T CB -0.177 68.825 68.868 0.223 0.000 0.871 130 T HN 0.141 nan 8.240 nan 0.000 0.454 131 L N 0.761 122.025 121.223 0.067 0.000 2.079 131 L HA -0.078 4.261 4.340 -0.002 0.000 0.210 131 L C 2.947 179.808 176.870 -0.015 0.000 1.081 131 L CA 1.365 56.217 54.840 0.020 0.000 0.752 131 L CB -0.961 41.105 42.059 0.011 0.000 0.896 131 L HN 0.363 nan 8.230 nan 0.000 0.433 132 G N -1.225 107.551 108.800 -0.040 0.000 2.422 132 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.218 132 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.218 132 G C 1.310 176.061 174.900 -0.249 0.000 1.146 132 G CA 0.471 45.482 45.100 -0.149 0.000 0.769 132 G HN 0.267 nan 8.290 nan 0.000 0.547 133 Y N -0.180 120.022 120.300 -0.163 0.000 2.200 133 Y HA -0.000 4.549 4.550 -0.002 0.000 0.290 133 Y C 2.605 178.458 175.900 -0.078 0.000 1.137 133 Y CA 1.046 59.052 58.100 -0.156 0.000 1.163 133 Y CB -0.355 37.947 38.460 -0.264 0.000 0.988 133 Y HN 0.203 nan 8.280 nan 0.000 0.518 134 L N 0.601 121.864 121.223 0.067 0.000 2.012 134 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 134 L C 2.547 179.406 176.870 -0.017 0.000 1.073 134 L CA 1.844 56.695 54.840 0.018 0.000 0.748 134 L CB -0.601 41.451 42.059 -0.011 0.000 0.891 134 L HN 0.110 nan 8.230 nan 0.000 0.431 135 R N -0.487 119.989 120.500 -0.041 0.000 2.083 135 R HA -0.179 4.160 4.340 -0.002 0.000 0.237 135 R C 2.146 178.414 176.300 -0.055 0.000 1.137 135 R CA 1.569 57.639 56.100 -0.050 0.000 0.951 135 R CB -0.495 29.769 30.300 -0.061 0.000 0.851 135 R HN 0.517 nan 8.270 nan 0.000 0.434 136 A N 0.010 122.778 122.820 -0.087 0.000 1.972 136 A HA -0.133 4.186 4.320 -0.002 0.000 0.219 136 A C 2.088 179.652 177.584 -0.033 0.000 1.169 136 A CA 1.394 53.378 52.037 -0.089 0.000 0.635 136 A CB -0.540 18.356 19.000 -0.172 0.000 0.810 136 A HN 0.583 nan 8.150 nan 0.000 0.446 137 c N 0.172 118.769 118.600 -0.005 0.000 2.613 137 c HA 0.171 4.740 4.570 -0.002 0.000 0.273 137 c C 0.545 174.641 174.090 0.010 0.000 1.304 137 c CA -0.130 56.210 56.329 0.019 0.000 1.702 137 c CB -1.775 40.763 42.510 0.046 0.000 1.792 137 c HN 0.696 nan 8.230 nan 0.000 0.588 138 N N 0.642 119.341 118.700 -0.003 0.000 2.735 138 N HA -0.131 4.607 4.740 -0.002 0.000 0.248 138 N C 0.214 175.725 175.510 0.001 0.000 1.083 138 N CA 1.194 54.243 53.050 -0.001 0.000 0.703 138 N CB -1.246 37.245 38.487 0.006 0.000 1.005 138 N HN 0.704 nan 8.380 nan 0.000 0.550 139 G N -0.058 108.736 108.800 -0.011 0.000 2.488 139 G HA2 0.636 4.595 3.960 -0.002 0.000 0.318 139 G HA3 0.636 4.595 3.960 -0.002 0.000 0.318 139 G C -0.015 174.848 174.900 -0.061 0.000 1.188 139 G CA -0.630 44.453 45.100 -0.028 0.000 0.944 139 G HN 0.303 nan 8.290 nan 0.000 0.495 140 K N -0.842 119.483 120.400 -0.125 0.000 2.469 140 K HA 0.843 5.162 4.320 -0.002 0.000 0.254 140 K C -0.444 175.813 176.600 -0.571 0.000 0.939 140 K CA -0.850 55.322 56.287 -0.191 0.000 0.812 140 K CB 2.454 34.941 32.500 -0.023 0.000 1.301 140 K HN 1.157 nan 8.250 nan 0.000 0.433 141 G N 1.418 109.837 108.800 -0.636 0.000 2.320 141 G HA2 0.432 4.391 3.960 -0.002 0.000 0.296 141 G HA3 0.432 4.391 3.960 -0.002 0.000 0.296 141 G C -1.595 173.070 174.900 -0.392 0.000 1.306 141 G CA -0.776 43.704 45.100 -1.033 0.000 0.836 141 G HN 0.905 nan 8.290 nan 0.000 0.517 142 I N -2.670 117.764 120.570 -0.227 0.000 3.074 142 I HA 0.848 5.017 4.170 -0.002 0.000 0.310 142 I C -0.852 175.283 176.117 0.030 0.000 1.153 142 I CA -1.473 59.836 61.300 0.015 0.000 0.993 142 I CB 2.067 40.170 38.000 0.173 0.000 1.237 142 I HN 0.380 nan 8.210 nan 0.000 0.443 143 V N 3.481 123.431 119.914 0.060 0.000 2.465 143 V HA 0.338 4.457 4.120 -0.002 0.000 0.279 143 V C 0.031 176.190 176.094 0.109 0.000 1.045 143 V CA -0.552 61.796 62.300 0.079 0.000 0.938 143 V CB 1.427 33.293 31.823 0.072 0.000 0.986 143 V HN 0.493 nan 8.190 nan 0.000 0.467 144 V N 4.682 124.679 119.914 0.139 0.000 2.313 144 V HA 0.296 4.414 4.120 -0.002 0.000 0.278 144 V C 0.803 177.062 176.094 0.274 0.000 1.017 144 V CA -0.051 62.361 62.300 0.186 0.000 0.823 144 V CB 1.195 33.118 31.823 0.167 0.000 1.010 144 V HN 1.051 nan 8.190 nan 0.000 0.443 145 E N 3.125 123.447 120.200 0.202 0.000 2.290 145 E HA 0.069 4.418 4.350 -0.002 0.000 0.197 145 E C 0.781 177.353 176.600 -0.047 0.000 0.948 145 E CA 0.704 57.171 56.400 0.111 0.000 0.895 145 E CB 0.723 30.444 29.700 0.035 0.000 0.865 145 E HN 0.806 nan 8.360 nan 0.000 0.486 146 T N -2.320 112.276 114.554 0.071 0.000 2.901 146 T HA 0.226 4.575 4.350 -0.002 0.000 0.293 146 T C 0.700 175.587 174.700 0.312 0.000 1.084 146 T CA -0.802 61.324 62.100 0.043 0.000 1.008 146 T CB 1.291 70.138 68.868 -0.036 0.000 1.170 146 T HN -0.031 nan 8.240 nan 0.000 0.509 147 L N 0.807 122.234 121.223 0.341 0.000 2.187 147 L HA 0.054 4.393 4.340 -0.002 0.000 0.213 147 L C 2.604 179.536 176.870 0.103 0.000 1.100 147 L CA 1.813 56.800 54.840 0.245 0.000 0.765 147 L CB -0.979 41.199 42.059 0.199 0.000 0.904 147 L HN 0.966 nan 8.230 nan 0.000 0.437 148 E N -0.770 119.475 120.200 0.075 0.000 2.209 148 E HA -0.241 4.108 4.350 -0.002 0.000 0.196 148 E C 1.174 177.788 176.600 0.024 0.000 0.993 148 E CA 1.155 57.571 56.400 0.026 0.000 0.819 148 E CB 0.076 29.787 29.700 0.019 0.000 0.745 148 E HN 0.541 nan 8.360 nan 0.000 0.477 149 D N 0.255 120.693 120.400 0.063 0.000 2.348 149 D HA -0.122 4.517 4.640 -0.002 0.000 0.216 149 D C 1.897 178.232 176.300 0.059 0.000 0.970 149 D CA 0.589 54.631 54.000 0.069 0.000 0.889 149 D CB -0.178 40.685 40.800 0.106 0.000 0.912 149 D HN 0.518 nan 8.370 nan 0.000 0.524 150 I N -2.349 118.238 120.570 0.029 0.000 2.928 150 I HA 0.087 4.255 4.170 -0.002 0.000 0.266 150 I C 2.114 178.207 176.117 -0.040 0.000 1.234 150 I CA 0.712 62.014 61.300 0.005 0.000 1.483 150 I CB -0.519 37.460 38.000 -0.034 0.000 1.097 150 I HN -0.189 nan 8.210 nan 0.000 0.455 151 G N 1.733 110.490 108.800 -0.073 0.000 2.513 151 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.219 151 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.219 151 G C 1.467 176.315 174.900 -0.087 0.000 1.160 151 G CA 1.433 46.463 45.100 -0.117 0.000 0.767 151 G HN 0.517 nan 8.290 nan 0.000 0.571 152 E N 0.903 121.087 120.200 -0.027 0.000 2.085 152 E HA -0.011 4.338 4.350 -0.002 0.000 0.194 152 E C 2.664 179.196 176.600 -0.113 0.000 0.994 152 E CA 1.526 57.908 56.400 -0.030 0.000 0.801 152 E CB -0.593 29.157 29.700 0.084 0.000 0.743 152 E HN 0.336 nan 8.360 nan 0.000 0.453 153 A N 0.260 123.068 122.820 -0.021 0.000 2.015 153 A HA -0.065 4.254 4.320 -0.002 0.000 0.219 153 A C 2.112 179.679 177.584 -0.028 0.000 1.163 153 A CA 1.062 53.080 52.037 -0.031 0.000 0.646 153 A CB -0.555 18.568 19.000 0.205 0.000 0.806 153 A HN 0.343 nan 8.150 nan 0.000 0.448 154 L N -1.003 120.186 121.223 -0.057 0.000 2.465 154 L HA -0.089 4.250 4.340 -0.002 0.000 0.224 154 L C 1.904 178.729 176.870 -0.075 0.000 1.145 154 L CA 0.908 55.720 54.840 -0.046 0.000 0.834 154 L CB -0.415 41.561 42.059 -0.138 0.000 0.944 154 L HN 0.359 nan 8.230 nan 0.000 0.451 155 K N -0.937 119.354 120.400 -0.181 0.000 2.432 155 K HA 0.003 4.322 4.320 -0.002 0.000 0.196 155 K C -0.092 176.223 176.600 -0.476 0.000 1.038 155 K CA 0.392 56.488 56.287 -0.318 0.000 0.986 155 K CB 0.013 32.260 32.500 -0.422 0.000 0.782 155 K HN 0.356 nan 8.250 nan 0.000 0.485 156 H N -0.079 118.885 119.070 -0.176 0.000 2.472 156 H HA 0.154 4.709 4.556 -0.002 0.000 0.338 156 H C 0.430 175.748 175.328 -0.016 0.000 1.133 156 H CA -0.422 55.554 56.048 -0.120 0.000 1.216 156 H CB 1.643 31.287 29.762 -0.197 0.000 1.497 156 H HN -0.009 nan 8.280 nan 0.000 0.500 157 E N 1.640 121.904 120.200 0.105 0.000 2.216 157 E HA 0.007 4.356 4.350 -0.002 0.000 0.192 157 E C -0.107 176.567 176.600 0.123 0.000 0.988 157 E CA 0.690 57.142 56.400 0.086 0.000 0.834 157 E CB 0.417 30.145 29.700 0.047 0.000 0.772 157 E HN 0.393 nan 8.360 nan 0.000 0.479 158 R N 0.928 121.526 120.500 0.164 0.000 2.422 158 R HA 0.365 4.704 4.340 -0.002 0.000 0.307 158 R C -1.278 175.258 176.300 0.393 0.000 1.004 158 R CA -0.331 55.896 56.100 0.212 0.000 0.882 158 R CB 2.175 32.454 30.300 -0.035 0.000 1.164 158 R HN -0.155 nan 8.270 nan 0.000 0.489 159 V N 1.822 121.987 119.914 0.418 0.000 2.459 159 V HA 0.593 4.712 4.120 -0.002 0.000 0.295 159 V C 0.476 176.691 176.094 0.202 0.000 1.029 159 V CA -0.774 61.741 62.300 0.358 0.000 0.874 159 V CB 1.937 33.912 31.823 0.252 0.000 0.985 159 V HN 0.882 nan 8.190 nan 0.000 0.438 160 G N 4.837 113.689 108.800 0.086 0.000 2.368 160 G HA2 0.735 4.694 3.960 -0.002 0.000 0.320 160 G HA3 0.735 4.694 3.960 -0.002 0.000 0.320 160 G C -0.883 173.968 174.900 -0.081 0.000 1.158 160 G CA -0.466 44.486 45.100 -0.247 0.000 0.912 160 G HN 0.614 nan 8.290 nan 0.000 0.456 161 I N 2.436 122.957 120.570 -0.081 0.000 2.406 161 I HA 0.476 4.645 4.170 -0.002 0.000 0.290 161 I C 0.161 176.339 176.117 0.102 0.000 0.999 161 I CA -1.025 60.283 61.300 0.013 0.000 1.124 161 I CB 1.884 39.864 38.000 -0.033 0.000 1.289 161 I HN 0.394 nan 8.210 nan 0.000 0.441 162 V N 2.565 122.564 119.914 0.142 0.000 3.155 162 V HA 1.014 5.133 4.120 -0.002 0.000 0.313 162 V C -0.489 175.715 176.094 0.183 0.000 1.162 162 V CA -0.779 61.606 62.300 0.142 0.000 1.048 162 V CB 1.864 33.717 31.823 0.050 0.000 1.092 162 V HN 0.782 nan 8.190 nan 0.000 0.447 163 A N 0.554 123.368 122.820 -0.010 0.000 2.371 163 A HA 0.658 4.977 4.320 -0.002 0.000 0.311 163 A C -0.323 177.209 177.584 -0.087 0.000 1.068 163 A CA -0.745 51.220 52.037 -0.120 0.000 0.744 163 A CB 1.511 20.149 19.000 -0.604 0.000 1.239 163 A HN 1.078 nan 8.150 nan 0.000 0.435 164 Q N 0.991 120.766 119.800 -0.042 0.000 2.348 164 Q HA -0.019 4.320 4.340 -0.002 0.000 0.331 164 Q C 1.477 177.407 176.000 -0.116 0.000 1.099 164 Q CA 1.025 56.788 55.803 -0.066 0.000 1.021 164 Q CB 0.556 29.250 28.738 -0.073 0.000 1.166 164 Q HN 0.969 nan 8.270 nan 0.000 0.393 165 T N -0.882 113.612 114.554 -0.100 0.000 2.849 165 T HA -0.171 4.178 4.350 -0.002 0.000 0.270 165 T C 1.342 175.957 174.700 -0.142 0.000 1.066 165 T CA 1.691 63.725 62.100 -0.109 0.000 1.130 165 T CB -0.355 68.476 68.868 -0.063 0.000 0.864 165 T HN 0.748 nan 8.240 nan 0.000 0.481 166 T N -2.149 112.323 114.554 -0.136 0.000 3.092 166 T HA 0.293 4.642 4.350 -0.002 0.000 0.258 166 T C 0.470 175.111 174.700 -0.099 0.000 1.031 166 T CA -0.563 61.464 62.100 -0.121 0.000 0.925 166 T CB -0.051 68.746 68.868 -0.117 0.000 1.036 166 T HN 0.319 nan 8.240 nan 0.000 0.544 167 Q N 3.601 123.340 119.800 -0.102 0.000 2.283 167 Q HA 0.012 4.351 4.340 -0.002 0.000 0.301 167 Q C 0.290 176.281 176.000 -0.016 0.000 1.063 167 Q CA 0.121 55.900 55.803 -0.040 0.000 0.952 167 Q CB 0.110 28.820 28.738 -0.047 0.000 1.166 167 Q HN 0.550 nan 8.270 nan 0.000 0.381 168 N N 3.801 122.535 118.700 0.056 0.000 2.447 168 N HA -0.102 4.637 4.740 -0.002 0.000 0.263 168 N C 0.010 175.602 175.510 0.137 0.000 1.226 168 N CA 0.310 53.409 53.050 0.081 0.000 0.906 168 N CB 0.586 39.133 38.487 0.101 0.000 1.060 168 N HN 0.741 nan 8.380 nan 0.000 0.468 169 E N 2.652 122.908 120.200 0.094 0.000 2.110 169 E HA -0.256 4.093 4.350 -0.002 0.000 0.193 169 E C 1.266 177.973 176.600 0.178 0.000 0.988 169 E CA 1.167 57.647 56.400 0.134 0.000 0.804 169 E CB 0.089 29.835 29.700 0.077 0.000 0.745 169 E HN 0.762 nan 8.360 nan 0.000 0.458 170 E N 0.229 120.518 120.200 0.148 0.000 2.051 170 E HA -0.208 4.141 4.350 -0.002 0.000 0.192 170 E C 1.847 178.557 176.600 0.183 0.000 0.991 170 E CA 0.938 57.420 56.400 0.137 0.000 0.799 170 E CB -0.123 29.647 29.700 0.117 0.000 0.748 170 E HN 0.171 nan 8.360 nan 0.000 0.449 171 F N 0.210 120.209 119.950 0.082 0.000 2.186 171 F HA -0.099 4.427 4.527 -0.002 0.000 0.299 171 F C 1.811 177.678 175.800 0.111 0.000 1.090 171 F CA 1.014 59.061 58.000 0.078 0.000 1.307 171 F CB -0.437 38.607 39.000 0.074 0.000 1.019 171 F HN 0.104 nan 8.300 nan 0.000 0.489 172 F N 1.531 121.444 119.950 -0.062 0.000 2.102 172 F HA -0.174 4.352 4.527 -0.002 0.000 0.298 172 F C 2.575 178.275 175.800 -0.166 0.000 1.105 172 F CA 2.300 60.209 58.000 -0.153 0.000 1.239 172 F CB -0.769 38.206 39.000 -0.041 0.000 0.991 172 F HN -0.025 nan 8.300 nan 0.000 0.474 173 K N 0.062 120.417 120.400 -0.075 0.000 2.063 173 K HA -0.288 4.030 4.320 -0.002 0.000 0.208 173 K C 2.147 178.623 176.600 -0.207 0.000 1.048 173 K CA 1.901 58.104 56.287 -0.141 0.000 0.928 173 K CB -0.319 32.177 32.500 -0.007 0.000 0.713 173 K HN 0.305 nan 8.250 nan 0.000 0.442 174 E N 0.423 120.510 120.200 -0.188 0.000 2.047 174 E HA -0.135 4.213 4.350 -0.002 0.000 0.191 174 E C 1.820 178.253 176.600 -0.279 0.000 0.987 174 E CA 1.546 57.840 56.400 -0.176 0.000 0.799 174 E CB -0.215 29.429 29.700 -0.092 0.000 0.752 174 E HN 0.150 nan 8.360 nan 0.000 0.449 175 V N -0.004 119.605 119.914 -0.508 0.000 2.287 175 V HA -0.264 3.854 4.120 -0.002 0.000 0.248 175 V C 2.457 178.347 176.094 -0.340 0.000 1.053 175 V CA 1.706 63.722 62.300 -0.473 0.000 1.027 175 V CB -0.541 30.896 31.823 -0.643 0.000 0.646 175 V HN 0.209 nan 8.190 nan 0.000 0.447 176 V N 0.841 120.476 119.914 -0.463 0.000 2.287 176 V HA -0.213 3.906 4.120 -0.002 0.000 0.248 176 V C 2.598 178.570 176.094 -0.203 0.000 1.053 176 V CA 2.337 64.405 62.300 -0.387 0.000 1.027 176 V CB -1.374 30.108 31.823 -0.567 0.000 0.646 176 V HN 0.626 nan 8.190 nan 0.000 0.447 177 G N -0.813 107.884 108.800 -0.171 0.000 2.403 177 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.216 177 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.216 177 G C 1.509 176.391 174.900 -0.030 0.000 1.154 177 G CA 0.918 45.966 45.100 -0.087 0.000 0.784 177 G HN 0.524 nan 8.290 nan 0.000 0.538 178 E N 0.686 120.872 120.200 -0.023 0.000 2.047 178 E HA -0.016 4.333 4.350 -0.002 0.000 0.191 178 E C 2.447 179.157 176.600 0.184 0.000 0.987 178 E CA 0.664 57.118 56.400 0.089 0.000 0.799 178 E CB -0.359 29.379 29.700 0.063 0.000 0.752 178 E HN 0.460 nan 8.360 nan 0.000 0.449 179 I N 0.518 121.133 120.570 0.076 0.000 2.208 179 I HA -0.299 3.870 4.170 -0.002 0.000 0.245 179 I C 2.356 178.552 176.117 0.133 0.000 1.097 179 I CA 1.078 62.444 61.300 0.110 0.000 1.363 179 I CB -0.485 37.533 38.000 0.030 0.000 1.051 179 I HN 0.191 nan 8.210 nan 0.000 0.413 180 A N 0.946 123.798 122.820 0.054 0.000 1.986 180 A HA -0.197 4.122 4.320 -0.002 0.000 0.220 180 A C 2.271 179.870 177.584 0.024 0.000 1.171 180 A CA 1.546 53.602 52.037 0.031 0.000 0.640 180 A CB -0.859 18.134 19.000 -0.011 0.000 0.811 180 A HN 0.448 nan 8.150 nan 0.000 0.451 181 L N -3.438 117.799 121.223 0.022 0.000 2.217 181 L HA -0.140 4.199 4.340 -0.002 0.000 0.211 181 L C 2.257 178.984 176.870 -0.237 0.000 1.107 181 L CA 0.862 55.628 54.840 -0.123 0.000 0.783 181 L CB -0.306 41.644 42.059 -0.182 0.000 0.919 181 L HN 0.627 nan 8.230 nan 0.000 0.442 182 W N -1.001 120.291 121.300 -0.013 0.000 2.907 182 W HA 0.176 4.836 4.660 -0.001 0.000 0.271 182 W C 0.717 177.234 176.519 -0.004 0.000 1.253 182 W CA -0.152 57.187 57.345 -0.010 0.000 1.501 182 W CB 0.386 29.840 29.460 -0.011 0.000 1.047 182 W HN -0.180 nan 8.180 nan 0.000 0.610 183 V N -1.603 118.432 119.914 0.200 0.000 3.019 183 V HA 0.457 4.576 4.120 -0.002 0.000 0.317 183 V C 0.945 177.092 176.094 0.087 0.000 1.094 183 V CA -1.124 61.260 62.300 0.141 0.000 1.000 183 V CB 2.082 33.994 31.823 0.149 0.000 1.060 183 V HN -0.001 nan 8.190 nan 0.000 0.443 184 K N 0.515 120.961 120.400 0.077 0.000 2.057 184 K HA 0.052 4.371 4.320 -0.002 0.000 0.206 184 K C 0.695 177.335 176.600 0.067 0.000 1.050 184 K CA 1.772 58.091 56.287 0.054 0.000 0.935 184 K CB 0.151 32.679 32.500 0.047 0.000 0.715 184 K HN 0.899 nan 8.250 nan 0.000 0.439 185 E N 0.042 120.304 120.200 0.103 0.000 2.290 185 E HA 0.270 4.619 4.350 -0.002 0.000 0.274 185 E C -1.909 174.803 176.600 0.188 0.000 0.889 185 E CA -0.772 55.709 56.400 0.135 0.000 0.760 185 E CB 2.191 31.981 29.700 0.151 0.000 1.206 185 E HN -0.086 nan 8.360 nan 0.000 0.419 186 V N 4.135 124.133 119.914 0.139 0.000 2.588 186 V HA 0.445 4.564 4.120 -0.002 0.000 0.304 186 V C -0.614 175.479 176.094 -0.001 0.000 1.042 186 V CA -0.806 61.543 62.300 0.081 0.000 0.877 186 V CB 1.948 33.788 31.823 0.028 0.000 0.996 186 V HN 0.602 nan 8.190 nan 0.000 0.425 187 K N 3.436 123.720 120.400 -0.194 0.000 2.323 187 K HA 0.774 5.093 4.320 -0.002 0.000 0.259 187 K C -1.589 174.868 176.600 -0.238 0.000 0.947 187 K CA -0.476 55.639 56.287 -0.287 0.000 0.819 187 K CB 2.024 34.151 32.500 -0.622 0.000 1.109 187 K HN 0.484 nan 8.250 nan 0.000 0.429 188 V N 6.072 125.917 119.914 -0.115 0.000 2.417 188 V HA 0.434 4.552 4.120 -0.002 0.000 0.291 188 V C -0.221 175.874 176.094 0.002 0.000 1.024 188 V CA -0.753 61.527 62.300 -0.034 0.000 0.861 188 V CB 1.393 33.213 31.823 -0.005 0.000 0.985 188 V HN 0.702 nan 8.190 nan 0.000 0.436 189 I N 4.274 124.862 120.570 0.030 0.000 2.405 189 I HA 0.310 4.479 4.170 -0.002 0.000 0.280 189 I C 0.100 176.257 176.117 0.068 0.000 1.027 189 I CA -0.426 60.891 61.300 0.029 0.000 1.161 189 I CB 1.264 39.260 38.000 -0.008 0.000 1.300 189 I HN 0.527 nan 8.210 nan 0.000 0.463 190 N N 4.814 123.557 118.700 0.072 0.000 2.400 190 N HA 0.031 4.770 4.740 -0.002 0.000 0.267 190 N C 0.793 176.257 175.510 -0.076 0.000 1.208 190 N CA 0.086 53.136 53.050 0.001 0.000 0.951 190 N CB 0.727 39.245 38.487 0.052 0.000 1.227 190 N HN 0.641 nan 8.380 nan 0.000 0.488 191 T N 0.771 115.239 114.554 -0.143 0.000 3.145 191 T HA 0.285 4.634 4.350 -0.002 0.000 0.255 191 T C 1.085 175.712 174.700 -0.120 0.000 1.039 191 T CA -0.383 61.668 62.100 -0.082 0.000 0.928 191 T CB -0.359 68.476 68.868 -0.056 0.000 1.029 191 T HN 0.351 nan 8.240 nan 0.000 0.554 192 I N 2.381 122.806 120.570 -0.242 0.000 2.668 192 I HA 0.070 4.239 4.170 -0.002 0.000 0.285 192 I C 1.325 177.339 176.117 -0.172 0.000 1.168 192 I CA -0.645 60.513 61.300 -0.238 0.000 1.424 192 I CB 0.153 37.968 38.000 -0.307 0.000 1.377 192 I HN 0.383 nan 8.210 nan 0.000 0.560 193 C N 7.283 126.440 119.300 -0.239 0.000 2.656 193 C HA 0.140 4.599 4.460 -0.002 0.000 0.391 193 C C 1.516 176.270 174.990 -0.393 0.000 1.300 193 C CA -0.558 58.163 59.018 -0.495 0.000 2.302 193 C CB 0.102 27.450 27.740 -0.653 0.000 2.655 193 C HN 0.938 nan 8.230 nan 0.000 0.656 194 N N 2.893 121.313 118.700 -0.467 0.000 2.276 194 N HA 0.116 4.855 4.740 -0.002 0.000 0.212 194 N C 1.008 176.371 175.510 -0.246 0.000 1.127 194 N CA 0.601 53.493 53.050 -0.264 0.000 0.834 194 N CB -0.435 37.946 38.487 -0.177 0.000 1.014 194 N HN 0.768 nan 8.380 nan 0.000 0.491 195 A N 0.981 123.645 122.820 -0.260 0.000 1.865 195 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 195 A C 2.181 179.699 177.584 -0.110 0.000 1.191 195 A CA 2.226 54.166 52.037 -0.161 0.000 0.623 195 A CB -1.304 17.628 19.000 -0.113 0.000 0.826 195 A HN 0.370 nan 8.150 nan 0.000 0.444 196 T N 0.451 114.948 114.554 -0.095 0.000 2.777 196 T HA -0.127 4.222 4.350 -0.002 0.000 0.266 196 T C 2.343 177.004 174.700 -0.064 0.000 1.040 196 T CA 1.889 63.954 62.100 -0.059 0.000 1.141 196 T CB -0.461 68.379 68.868 -0.048 0.000 0.868 196 T HN 0.794 nan 8.240 nan 0.000 0.444 197 S N 1.817 117.465 115.700 -0.087 0.000 2.368 197 S HA -0.048 4.421 4.470 -0.002 0.000 0.225 197 S C 1.995 176.535 174.600 -0.100 0.000 1.030 197 S CA 0.613 58.765 58.200 -0.080 0.000 0.999 197 S CB -0.725 62.425 63.200 -0.082 0.000 0.844 197 S HN 0.148 nan 8.310 nan 0.000 0.459 198 L N 2.019 123.138 121.223 -0.173 0.000 2.012 198 L HA 0.064 4.403 4.340 -0.002 0.000 0.210 198 L C 2.902 179.692 176.870 -0.134 0.000 1.073 198 L CA 1.764 56.426 54.840 -0.298 0.000 0.748 198 L CB -1.184 40.478 42.059 -0.662 0.000 0.891 198 L HN 0.369 nan 8.230 nan 0.000 0.431 199 R N -0.958 119.509 120.500 -0.055 0.000 2.073 199 R HA -0.185 4.154 4.340 -0.002 0.000 0.234 199 R C 2.248 178.563 176.300 0.025 0.000 1.134 199 R CA 1.637 57.763 56.100 0.043 0.000 0.952 199 R CB -0.055 30.268 30.300 0.038 0.000 0.850 199 R HN 0.497 nan 8.270 nan 0.000 0.433 200 Q N -0.423 119.375 119.800 -0.004 0.000 2.083 200 Q HA -0.119 4.220 4.340 -0.002 0.000 0.198 200 Q C 1.945 177.945 176.000 -0.000 0.000 0.969 200 Q CA 0.963 56.764 55.803 -0.003 0.000 0.838 200 Q CB 0.084 28.816 28.738 -0.009 0.000 0.900 200 Q HN 0.266 nan 8.270 nan 0.000 0.436 201 E N 0.450 120.646 120.200 -0.007 0.000 2.153 201 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 201 E C 2.009 178.621 176.600 0.020 0.000 0.988 201 E CA 0.923 57.323 56.400 -0.000 0.000 0.811 201 E CB -0.281 29.412 29.700 -0.011 0.000 0.746 201 E HN 0.149 nan 8.360 nan 0.000 0.466 202 S N 0.070 115.797 115.700 0.045 0.000 2.368 202 S HA -0.097 4.371 4.470 -0.002 0.000 0.224 202 S C 2.134 176.757 174.600 0.039 0.000 1.029 202 S CA 1.001 59.242 58.200 0.069 0.000 0.988 202 S CB -0.077 63.206 63.200 0.138 0.000 0.838 202 S HN 0.063 nan 8.310 nan 0.000 0.462 203 V N 2.035 121.966 119.914 0.028 0.000 2.332 203 V HA -0.163 3.956 4.120 -0.002 0.000 0.248 203 V C 2.423 178.517 176.094 -0.000 0.000 1.055 203 V CA 1.962 64.268 62.300 0.011 0.000 1.038 203 V CB -0.599 31.225 31.823 0.001 0.000 0.651 203 V HN 0.488 nan 8.190 nan 0.000 0.450 204 K N -0.269 120.130 120.400 -0.002 0.000 2.209 204 K HA -0.206 4.113 4.320 -0.002 0.000 0.204 204 K C 2.224 178.823 176.600 -0.003 0.000 1.048 204 K CA 1.295 57.577 56.287 -0.008 0.000 0.940 204 K CB -0.125 32.370 32.500 -0.008 0.000 0.729 204 K HN 0.362 nan 8.250 nan 0.000 0.451 205 K N 0.508 120.912 120.400 0.006 0.000 2.098 205 K HA -0.055 4.264 4.320 -0.002 0.000 0.203 205 K C 1.981 178.587 176.600 0.009 0.000 1.051 205 K CA 0.432 56.724 56.287 0.009 0.000 0.957 205 K CB 0.115 32.626 32.500 0.018 0.000 0.738 205 K HN -0.042 nan 8.250 nan 0.000 0.447 206 L N 0.885 122.114 121.223 0.011 0.000 2.068 206 L HA 0.071 4.410 4.340 -0.002 0.000 0.204 206 L C 2.134 179.009 176.870 0.009 0.000 1.076 206 L CA 1.813 56.661 54.840 0.013 0.000 0.753 206 L CB -0.759 41.311 42.059 0.018 0.000 0.910 206 L HN 0.163 nan 8.230 nan 0.000 0.439 207 A N 0.470 123.291 122.820 0.000 0.000 1.903 207 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 207 A C -0.280 177.298 177.584 -0.010 0.000 1.191 207 A CA 2.277 54.308 52.037 -0.009 0.000 0.638 207 A CB -2.180 16.802 19.000 -0.031 0.000 0.823 207 A HN 0.479 nan 8.150 nan 0.000 0.451 208 P HA 0.017 nan 4.420 nan 0.000 0.241 208 P C 0.486 177.786 177.300 0.000 0.000 1.191 208 P CA 0.648 63.742 63.100 -0.009 0.000 0.771 208 P CB 0.244 31.938 31.700 -0.010 0.000 0.929 209 E N -0.628 119.576 120.200 0.006 0.000 2.481 209 E HA 0.107 4.456 4.350 -0.002 0.000 0.198 209 E C 0.759 177.371 176.600 0.020 0.000 1.027 209 E CA 0.104 56.511 56.400 0.012 0.000 0.900 209 E CB 0.502 30.209 29.700 0.011 0.000 0.993 209 E HN 0.184 nan 8.360 nan 0.000 0.482 210 V N -2.119 117.810 119.914 0.024 0.000 3.046 210 V HA 0.409 4.528 4.120 -0.002 0.000 0.316 210 V C 0.592 176.712 176.094 0.044 0.000 1.104 210 V CA -0.826 61.499 62.300 0.041 0.000 1.006 210 V CB 2.151 34.007 31.823 0.055 0.000 1.058 210 V HN -0.304 nan 8.190 nan 0.000 0.440 211 D N 0.444 120.883 120.400 0.065 0.000 2.137 211 D HA 0.097 4.736 4.640 -0.002 0.000 0.202 211 D C 0.475 176.818 176.300 0.071 0.000 0.970 211 D CA 1.655 55.695 54.000 0.066 0.000 0.837 211 D CB 0.831 41.682 40.800 0.086 0.000 0.981 211 D HN 0.428 nan 8.370 nan 0.000 0.475 212 V N 0.734 120.717 119.914 0.115 0.000 2.789 212 V HA 0.392 4.511 4.120 -0.002 0.000 0.311 212 V C -1.488 174.695 176.094 0.147 0.000 1.073 212 V CA -0.747 61.632 62.300 0.132 0.000 0.921 212 V CB 2.295 34.222 31.823 0.174 0.000 1.009 212 V HN -0.120 nan 8.190 nan 0.000 0.426 213 M N 6.183 125.853 119.600 0.116 0.000 2.167 213 M HA 0.539 5.018 4.480 -0.002 0.000 0.333 213 M C -1.009 175.400 176.300 0.183 0.000 1.030 213 M CA -0.379 54.989 55.300 0.113 0.000 0.963 213 M CB 1.151 33.769 32.600 0.030 0.000 1.589 213 M HN 0.483 nan 8.290 nan 0.000 0.431 214 I N 4.821 125.515 120.570 0.207 0.000 2.304 214 I HA 0.325 4.494 4.170 -0.002 0.000 0.291 214 I C -0.164 176.050 176.117 0.162 0.000 1.018 214 I CA -0.013 61.427 61.300 0.233 0.000 1.260 214 I CB 0.659 38.816 38.000 0.262 0.000 1.390 214 I HN 0.384 nan 8.210 nan 0.000 0.475 215 I N 7.741 128.417 120.570 0.178 0.000 2.354 215 I HA 0.377 4.546 4.170 -0.002 0.000 0.286 215 I C 0.048 176.256 176.117 0.152 0.000 1.007 215 I CA -0.402 60.966 61.300 0.114 0.000 1.167 215 I CB 0.954 39.001 38.000 0.077 0.000 1.320 215 I HN 0.401 nan 8.210 nan 0.000 0.458 216 I N 5.454 126.080 120.570 0.093 0.000 2.353 216 I HA 0.755 4.924 4.170 -0.002 0.000 0.293 216 I C 0.674 176.835 176.117 0.074 0.000 0.992 216 I CA -0.097 61.263 61.300 0.101 0.000 1.268 216 I CB 1.712 39.726 38.000 0.023 0.000 1.387 216 I HN 0.712 nan 8.210 nan 0.000 0.478 217 G N 3.127 112.019 108.800 0.154 0.000 2.328 217 G HA2 0.396 4.354 3.960 -0.002 0.000 0.299 217 G HA3 0.396 4.354 3.960 -0.002 0.000 0.299 217 G C -0.645 174.396 174.900 0.236 0.000 1.435 217 G CA -0.517 44.660 45.100 0.128 0.000 0.865 217 G HN 0.847 nan 8.290 nan 0.000 0.601 218 G N 0.161 109.041 108.800 0.134 0.000 2.391 218 G HA2 0.366 4.325 3.960 -0.002 0.000 0.234 218 G HA3 0.366 4.325 3.960 -0.002 0.000 0.234 218 G C 0.999 175.989 174.900 0.150 0.000 1.284 218 G CA 0.090 45.250 45.100 0.100 0.000 0.873 218 G HN 0.566 nan 8.290 nan 0.000 0.549 219 K N 1.376 121.788 120.400 0.020 0.000 2.063 219 K HA -0.089 4.230 4.320 -0.002 0.000 0.208 219 K C 1.574 178.221 176.600 0.078 0.000 1.048 219 K CA 1.127 57.393 56.287 -0.036 0.000 0.928 219 K CB -0.048 32.386 32.500 -0.110 0.000 0.713 219 K HN 0.539 nan 8.250 nan 0.000 0.442 220 N N 0.664 119.397 118.700 0.055 0.000 2.276 220 N HA -0.041 4.698 4.740 -0.002 0.000 0.212 220 N C -0.165 175.380 175.510 0.057 0.000 1.127 220 N CA 0.038 53.119 53.050 0.052 0.000 0.834 220 N CB 0.531 39.037 38.487 0.032 0.000 1.014 220 N HN -0.041 nan 8.380 nan 0.000 0.491 221 S N 0.061 115.806 115.700 0.074 0.000 2.430 221 S HA 0.268 4.737 4.470 -0.002 0.000 0.282 221 S C 1.586 176.208 174.600 0.037 0.000 1.186 221 S CA -0.570 57.662 58.200 0.053 0.000 1.060 221 S CB 0.636 63.870 63.200 0.056 0.000 0.966 221 S HN 0.383 nan 8.310 nan 0.000 0.501 222 G N 4.919 113.740 108.800 0.034 0.000 2.446 222 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.217 222 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.217 222 G C 1.269 176.187 174.900 0.031 0.000 1.168 222 G CA 1.230 46.353 45.100 0.038 0.000 0.771 222 G HN 0.889 nan 8.290 nan 0.000 0.551 223 N N -0.587 118.123 118.700 0.017 0.000 2.331 223 N HA -0.026 4.713 4.740 -0.002 0.000 0.180 223 N C 1.820 177.319 175.510 -0.017 0.000 1.019 223 N CA 1.810 54.865 53.050 0.010 0.000 0.881 223 N CB -0.507 37.987 38.487 0.012 0.000 0.972 223 N HN 0.179 nan 8.380 nan 0.000 0.435 224 T N 0.143 114.667 114.554 -0.051 0.000 2.821 224 T HA 0.019 4.368 4.350 -0.002 0.000 0.267 224 T C 1.749 176.300 174.700 -0.250 0.000 1.046 224 T CA 0.634 62.642 62.100 -0.153 0.000 1.139 224 T CB -0.101 68.657 68.868 -0.183 0.000 0.871 224 T HN 0.213 nan 8.240 nan 0.000 0.454 225 R N 1.152 121.550 120.500 -0.171 0.000 2.091 225 R HA 0.013 4.352 4.340 -0.002 0.000 0.238 225 R C 2.629 178.942 176.300 0.022 0.000 1.136 225 R CA 1.228 57.251 56.100 -0.128 0.000 0.959 225 R CB -0.348 29.971 30.300 0.032 0.000 0.856 225 R HN 0.411 nan 8.270 nan 0.000 0.437 226 R N 0.482 121.040 120.500 0.097 0.000 2.083 226 R HA -0.067 4.272 4.340 -0.002 0.000 0.237 226 R C 2.518 178.864 176.300 0.076 0.000 1.137 226 R CA 1.170 57.356 56.100 0.143 0.000 0.951 226 R CB -0.465 29.884 30.300 0.082 0.000 0.851 226 R HN 0.177 nan 8.270 nan 0.000 0.434 227 L N -0.380 120.847 121.223 0.007 0.000 2.013 227 L HA -0.272 4.067 4.340 -0.002 0.000 0.212 227 L C 2.468 179.311 176.870 -0.045 0.000 1.073 227 L CA 1.630 56.457 54.840 -0.021 0.000 0.753 227 L CB -0.539 41.497 42.059 -0.039 0.000 0.890 227 L HN 0.275 nan 8.230 nan 0.000 0.432 228 Y N -0.382 119.782 120.300 -0.226 0.000 2.165 228 Y HA -0.325 4.224 4.550 -0.002 0.000 0.286 228 Y C 2.356 178.120 175.900 -0.227 0.000 1.155 228 Y CA 1.686 59.609 58.100 -0.296 0.000 1.164 228 Y CB -0.586 37.579 38.460 -0.492 0.000 0.978 228 Y HN 0.088 nan 8.280 nan 0.000 0.513 229 Y N -0.671 119.561 120.300 -0.114 0.000 2.314 229 Y HA -0.166 4.383 4.550 -0.002 0.000 0.293 229 Y C 2.392 178.182 175.900 -0.184 0.000 1.129 229 Y CA 1.021 59.017 58.100 -0.175 0.000 1.201 229 Y CB -0.116 38.337 38.460 -0.012 0.000 0.999 229 Y HN 0.103 nan 8.280 nan 0.000 0.541 230 I N -1.194 119.387 120.570 0.018 0.000 2.202 230 I HA -0.330 3.839 4.170 -0.002 0.000 0.242 230 I C 2.694 178.764 176.117 -0.077 0.000 1.091 230 I CA 1.418 62.706 61.300 -0.020 0.000 1.368 230 I CB -0.411 37.584 38.000 -0.008 0.000 1.058 230 I HN 0.104 nan 8.210 nan 0.000 0.410 231 S N 0.725 116.350 115.700 -0.126 0.000 2.359 231 S HA -0.274 4.195 4.470 -0.002 0.000 0.224 231 S C 2.112 176.583 174.600 -0.214 0.000 1.035 231 S CA 1.939 60.048 58.200 -0.152 0.000 1.018 231 S CB -0.163 62.944 63.200 -0.154 0.000 0.876 231 S HN 0.207 nan 8.310 nan 0.000 0.448 232 K N 1.750 121.936 120.400 -0.357 0.000 2.063 232 K HA -0.155 4.164 4.320 -0.002 0.000 0.208 232 K C 2.049 178.536 176.600 -0.188 0.000 1.048 232 K CA 2.305 58.364 56.287 -0.379 0.000 0.928 232 K CB -0.632 31.525 32.500 -0.572 0.000 0.713 232 K HN 0.741 nan 8.250 nan 0.000 0.442 233 E N -0.651 119.477 120.200 -0.120 0.000 2.204 233 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 233 E C 1.497 178.056 176.600 -0.069 0.000 0.989 233 E CA 0.875 57.230 56.400 -0.075 0.000 0.824 233 E CB -0.074 29.596 29.700 -0.049 0.000 0.756 233 E HN 0.175 nan 8.360 nan 0.000 0.477 234 L N 0.753 121.931 121.223 -0.075 0.000 2.249 234 L HA 0.215 4.554 4.340 -0.002 0.000 0.207 234 L C 0.402 177.233 176.870 -0.065 0.000 1.090 234 L CA 1.043 55.847 54.840 -0.059 0.000 0.802 234 L CB -0.294 41.736 42.059 -0.049 0.000 0.947 234 L HN 0.168 nan 8.230 nan 0.000 0.453 235 N N -0.285 118.360 118.700 -0.092 0.000 2.640 235 N HA 0.178 4.917 4.740 -0.002 0.000 0.262 235 N C -2.094 173.333 175.510 -0.138 0.000 1.174 235 N CA -0.996 51.998 53.050 -0.093 0.000 0.791 235 N CB 1.537 39.979 38.487 -0.075 0.000 1.279 235 N HN -0.188 nan 8.380 nan 0.000 0.535 236 P HA -0.144 nan 4.420 nan 0.000 0.222 236 P C 0.099 177.274 177.300 -0.208 0.000 1.142 236 P CA 1.013 64.022 63.100 -0.152 0.000 0.788 236 P CB 0.096 31.731 31.700 -0.108 0.000 0.767 237 N N 0.520 119.108 118.700 -0.187 0.000 3.259 237 N HA 0.046 4.785 4.740 -0.002 0.000 0.308 237 N C -0.928 174.413 175.510 -0.282 0.000 1.334 237 N CA 0.157 53.070 53.050 -0.229 0.000 1.202 237 N CB -0.826 37.601 38.487 -0.100 0.000 1.485 237 N HN -0.122 nan 8.380 nan 0.000 0.549 238 T N 1.331 115.640 114.554 -0.410 0.000 2.824 238 T HA 0.343 4.692 4.350 -0.002 0.000 0.282 238 T C -1.002 173.491 174.700 -0.345 0.000 0.993 238 T CA -0.299 61.629 62.100 -0.287 0.000 0.967 238 T CB 0.717 69.410 68.868 -0.291 0.000 0.960 238 T HN 0.038 nan 8.240 nan 0.000 0.441 239 Y N 1.806 122.082 120.300 -0.040 0.000 2.364 239 Y HA 0.371 4.920 4.550 -0.002 0.000 0.340 239 Y C 0.521 176.481 175.900 0.102 0.000 0.975 239 Y CA -0.962 57.072 58.100 -0.110 0.000 1.089 239 Y CB 1.251 39.419 38.460 -0.487 0.000 1.192 239 Y HN 0.679 nan 8.280 nan 0.000 0.454 240 H N 5.276 124.361 119.070 0.025 0.000 2.556 240 H HA 0.619 5.174 4.556 -0.002 0.000 0.310 240 H C -0.925 174.395 175.328 -0.014 0.000 1.057 240 H CA -0.800 55.212 56.048 -0.060 0.000 1.264 240 H CB 0.662 30.175 29.762 -0.416 0.000 1.404 240 H HN 0.807 nan 8.280 nan 0.000 0.462 241 I N 1.092 121.769 120.570 0.178 0.000 2.957 241 I HA 0.386 4.555 4.170 -0.002 0.000 0.310 241 I C 0.044 176.191 176.117 0.050 0.000 1.063 241 I CA -0.850 60.490 61.300 0.067 0.000 1.033 241 I CB 2.726 40.839 38.000 0.189 0.000 1.230 241 I HN 0.532 nan 8.210 nan 0.000 0.447 242 E N 0.851 121.047 120.200 -0.007 0.000 2.175 242 E HA 0.121 4.470 4.350 -0.002 0.000 0.195 242 E C -0.043 176.558 176.600 0.001 0.000 0.934 242 E CA 0.909 57.308 56.400 -0.001 0.000 0.870 242 E CB 0.609 30.291 29.700 -0.029 0.000 0.838 242 E HN 0.891 nan 8.360 nan 0.000 0.474 243 T N -3.112 111.446 114.554 0.008 0.000 2.812 243 T HA 0.548 4.897 4.350 -0.002 0.000 0.294 243 T C 0.730 175.439 174.700 0.015 0.000 1.159 243 T CA -0.326 61.774 62.100 0.000 0.000 1.008 243 T CB 1.486 70.355 68.868 0.001 0.000 1.289 243 T HN -0.049 nan 8.240 nan 0.000 0.514 244 A N -0.008 122.816 122.820 0.006 0.000 2.125 244 A HA -0.046 4.273 4.320 -0.002 0.000 0.219 244 A C 2.035 179.609 177.584 -0.017 0.000 1.156 244 A CA 1.128 53.166 52.037 0.002 0.000 0.671 244 A CB -0.864 18.133 19.000 -0.005 0.000 0.794 244 A HN 0.818 nan 8.150 nan 0.000 0.459 245 E N 0.340 120.532 120.200 -0.014 0.000 2.110 245 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 245 E C 1.704 178.270 176.600 -0.057 0.000 0.988 245 E CA 1.488 57.869 56.400 -0.031 0.000 0.804 245 E CB -0.252 29.438 29.700 -0.016 0.000 0.745 245 E HN 0.820 nan 8.360 nan 0.000 0.458 246 E N 0.432 120.614 120.200 -0.030 0.000 2.216 246 E HA -0.015 4.334 4.350 -0.002 0.000 0.192 246 E C 0.477 176.945 176.600 -0.221 0.000 0.988 246 E CA -0.139 56.241 56.400 -0.033 0.000 0.834 246 E CB -0.023 29.737 29.700 0.099 0.000 0.772 246 E HN 0.149 nan 8.360 nan 0.000 0.479 247 L N 3.055 124.189 121.223 -0.149 0.000 2.791 247 L HA -0.099 4.240 4.340 -0.002 0.000 0.276 247 L C 0.262 176.796 176.870 -0.559 0.000 1.136 247 L CA 0.421 55.103 54.840 -0.265 0.000 1.008 247 L CB -0.284 41.771 42.059 -0.007 0.000 1.348 247 L HN 0.076 nan 8.230 nan 0.000 0.476 248 Q N 5.483 124.443 119.800 -1.400 0.000 2.279 248 Q HA 0.139 4.478 4.340 -0.002 0.000 0.256 248 Q C -1.353 174.201 176.000 -0.743 0.000 0.937 248 Q CA -1.846 53.244 55.803 -1.188 0.000 0.933 248 Q CB 1.428 29.165 28.738 -1.667 0.000 1.189 248 Q HN 0.315 nan 8.270 nan 0.000 0.417 249 P HA -0.313 nan 4.420 nan 0.000 0.217 249 P C 0.749 178.032 177.300 -0.029 0.000 1.158 249 P CA 1.778 64.832 63.100 -0.077 0.000 0.887 249 P CB 0.166 31.814 31.700 -0.086 0.000 0.792 250 E N -1.675 118.446 120.200 -0.132 0.000 2.209 250 E HA -0.213 4.136 4.350 -0.002 0.000 0.196 250 E C 1.401 178.041 176.600 0.066 0.000 0.993 250 E CA 0.979 57.369 56.400 -0.017 0.000 0.819 250 E CB -1.195 28.510 29.700 0.009 0.000 0.745 250 E HN 0.284 nan 8.360 nan 0.000 0.477 251 W N 0.124 121.259 121.300 -0.275 0.000 2.465 251 W HA 0.071 4.730 4.660 -0.001 0.000 0.268 251 W C 0.830 176.981 176.519 -0.614 0.000 1.242 251 W CA 0.182 57.184 57.345 -0.571 0.000 1.248 251 W CB -0.681 28.054 29.460 -1.208 0.000 1.118 251 W HN 0.092 nan 8.180 nan 0.000 0.587 252 F N -0.109 119.926 119.950 0.141 0.000 2.647 252 F HA 0.278 4.804 4.527 -0.002 0.000 0.300 252 F C 1.318 177.158 175.800 0.066 0.000 1.106 252 F CA -0.611 57.446 58.000 0.095 0.000 1.313 252 F CB -0.366 38.665 39.000 0.051 0.000 1.007 252 F HN -0.428 nan 8.300 nan 0.000 0.536 253 R N 1.042 121.639 120.500 0.161 0.000 2.484 253 R HA 0.229 4.568 4.340 -0.002 0.000 0.293 253 R C 1.266 177.628 176.300 0.102 0.000 1.023 253 R CA 1.075 57.243 56.100 0.113 0.000 1.037 253 R CB 0.120 30.469 30.300 0.082 0.000 0.951 253 R HN 0.560 nan 8.270 nan 0.000 0.418 254 G N 2.798 111.652 108.800 0.090 0.000 2.175 254 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.265 254 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.265 254 G C 0.123 175.074 174.900 0.085 0.000 0.979 254 G CA 0.497 45.641 45.100 0.074 0.000 0.663 254 G HN 0.715 nan 8.290 nan 0.000 0.533 255 V N -1.552 118.435 119.914 0.121 0.000 2.498 255 V HA 0.779 4.898 4.120 -0.002 0.000 0.279 255 V C 1.150 177.311 176.094 0.111 0.000 1.048 255 V CA 0.272 62.651 62.300 0.132 0.000 0.967 255 V CB 1.568 33.513 31.823 0.203 0.000 0.988 255 V HN 0.550 nan 8.190 nan 0.000 0.473 256 K N 3.903 124.353 120.400 0.084 0.000 2.334 256 K HA 0.370 4.689 4.320 -0.002 0.000 0.195 256 K C 0.770 177.407 176.600 0.061 0.000 1.045 256 K CA -0.081 56.243 56.287 0.061 0.000 1.004 256 K CB 0.477 33.003 32.500 0.044 0.000 0.837 256 K HN 0.663 nan 8.250 nan 0.000 0.510 257 R N 0.884 121.431 120.500 0.079 0.000 2.686 257 R HA 0.490 4.829 4.340 -0.002 0.000 0.283 257 R C -1.590 174.779 176.300 0.116 0.000 0.978 257 R CA -0.898 55.247 56.100 0.075 0.000 0.897 257 R CB 2.684 33.017 30.300 0.056 0.000 1.192 257 R HN -0.099 nan 8.270 nan 0.000 0.457 258 V N 1.180 121.158 119.914 0.106 0.000 2.577 258 V HA 0.530 4.648 4.120 -0.002 0.000 0.303 258 V C 0.102 176.259 176.094 0.106 0.000 1.042 258 V CA -0.836 61.556 62.300 0.154 0.000 0.872 258 V CB 2.048 33.964 31.823 0.155 0.000 0.998 258 V HN 0.954 nan 8.190 nan 0.000 0.423 259 G N 4.298 113.167 108.800 0.115 0.000 2.388 259 G HA2 0.805 4.764 3.960 -0.002 0.000 0.330 259 G HA3 0.805 4.764 3.960 -0.002 0.000 0.330 259 G C -1.039 173.916 174.900 0.091 0.000 1.142 259 G CA -0.503 44.645 45.100 0.079 0.000 0.908 259 G HN 0.594 nan 8.290 nan 0.000 0.473 260 I N 0.871 121.478 120.570 0.061 0.000 2.533 260 I HA 0.516 4.684 4.170 -0.002 0.000 0.290 260 I C -0.013 176.124 176.117 0.033 0.000 1.056 260 I CA -0.565 60.770 61.300 0.059 0.000 1.057 260 I CB 2.361 40.388 38.000 0.044 0.000 1.240 260 I HN 0.535 nan 8.210 nan 0.000 0.423 261 S N 3.489 119.210 115.700 0.034 0.000 2.732 261 S HA 0.973 5.442 4.470 -0.002 0.000 0.293 261 S C -1.585 173.017 174.600 0.004 0.000 1.159 261 S CA -0.391 57.818 58.200 0.014 0.000 0.847 261 S CB 2.106 65.317 63.200 0.018 0.000 1.169 261 S HN 0.792 nan 8.310 nan 0.000 0.501 262 A N 0.308 123.122 122.820 -0.011 0.000 2.574 262 A HA 0.762 5.081 4.320 -0.002 0.000 0.297 262 A C 0.066 177.637 177.584 -0.021 0.000 1.062 262 A CA -0.216 51.804 52.037 -0.028 0.000 0.686 262 A CB 0.721 19.678 19.000 -0.073 0.000 1.285 262 A HN 1.205 nan 8.150 nan 0.000 0.403 263 G N -0.336 108.450 108.800 -0.022 0.000 2.699 263 G HA2 0.523 4.481 3.960 -0.002 0.000 0.246 263 G HA3 0.523 4.481 3.960 -0.002 0.000 0.246 263 G C 1.161 176.085 174.900 0.040 0.000 1.219 263 G CA 0.287 45.387 45.100 -0.000 0.000 0.866 263 G HN 1.896 nan 8.290 nan 0.000 0.572 264 A N -0.150 122.714 122.820 0.073 0.000 2.131 264 A HA 0.048 4.367 4.320 -0.002 0.000 0.220 264 A C 2.271 180.020 177.584 0.275 0.000 1.158 264 A CA 1.975 54.099 52.037 0.144 0.000 0.665 264 A CB -0.121 18.938 19.000 0.099 0.000 0.795 264 A HN 0.470 nan 8.150 nan 0.000 0.460 265 S N -0.691 115.138 115.700 0.215 0.000 2.540 265 S HA 0.097 4.565 4.470 -0.002 0.000 0.218 265 S C 0.284 175.066 174.600 0.303 0.000 0.977 265 S CA -0.044 58.345 58.200 0.315 0.000 0.918 265 S CB 0.257 63.559 63.200 0.170 0.000 0.806 265 S HN 0.515 nan 8.310 nan 0.000 0.496 266 T N 5.316 119.879 114.554 0.015 0.000 2.743 266 T HA 0.336 4.685 4.350 -0.002 0.000 0.293 266 T C -2.588 171.620 174.700 -0.820 0.000 0.945 266 T CA -1.429 60.503 62.100 -0.280 0.000 1.030 266 T CB 1.294 70.034 68.868 -0.213 0.000 0.912 266 T HN 0.090 nan 8.240 nan 0.000 0.483 267 P HA 0.275 nan 4.420 nan 0.000 0.274 267 P C 0.252 177.066 177.300 -0.811 0.000 1.237 267 P CA -0.420 61.955 63.100 -1.209 0.000 0.793 267 P CB 0.942 32.207 31.700 -0.726 0.000 0.977 268 D N 0.589 120.688 120.400 -0.502 0.000 2.178 268 D HA -0.120 4.518 4.640 -0.002 0.000 0.201 268 D C 1.826 178.043 176.300 -0.138 0.000 0.980 268 D CA 1.252 55.105 54.000 -0.244 0.000 0.842 268 D CB -0.376 40.373 40.800 -0.086 0.000 0.948 268 D HN 0.592 nan 8.370 nan 0.000 0.472 269 W N 0.741 121.981 121.300 -0.101 0.000 2.425 269 W HA 0.019 4.679 4.660 -0.002 0.000 0.277 269 W C 1.677 178.163 176.519 -0.057 0.000 1.231 269 W CA 0.155 57.462 57.345 -0.062 0.000 1.248 269 W CB -1.145 28.289 29.460 -0.043 0.000 1.117 269 W HN -0.039 nan 8.180 nan 0.000 0.568 270 I N 1.151 121.359 120.570 -0.603 0.000 2.286 270 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 270 I C 2.616 178.599 176.117 -0.223 0.000 1.104 270 I CA 1.311 62.335 61.300 -0.459 0.000 1.397 270 I CB -0.403 37.189 38.000 -0.681 0.000 1.072 270 I HN -0.205 nan 8.210 nan 0.000 0.417 271 I N 0.393 120.822 120.570 -0.234 0.000 2.264 271 I HA -0.266 3.903 4.170 -0.002 0.000 0.248 271 I C 2.488 178.565 176.117 -0.066 0.000 1.111 271 I CA 1.213 62.435 61.300 -0.130 0.000 1.382 271 I CB -0.420 37.498 38.000 -0.137 0.000 1.060 271 I HN 0.218 nan 8.210 nan 0.000 0.418 272 E N 0.672 120.847 120.200 -0.042 0.000 2.106 272 E HA -0.210 4.139 4.350 -0.002 0.000 0.192 272 E C 2.198 178.806 176.600 0.013 0.000 0.984 272 E CA 1.112 57.514 56.400 0.003 0.000 0.806 272 E CB -0.227 29.499 29.700 0.043 0.000 0.750 272 E HN 0.583 nan 8.360 nan 0.000 0.458 273 Q N 0.089 119.908 119.800 0.030 0.000 2.226 273 Q HA -0.091 4.248 4.340 -0.002 0.000 0.204 273 Q C 2.222 178.221 176.000 -0.001 0.000 0.975 273 Q CA 0.934 56.756 55.803 0.033 0.000 0.866 273 Q CB 0.110 28.890 28.738 0.070 0.000 0.915 273 Q HN 0.076 nan 8.270 nan 0.000 0.440 274 V N 0.555 120.460 119.914 -0.015 0.000 2.346 274 V HA -0.230 3.889 4.120 -0.002 0.000 0.244 274 V C 2.164 178.239 176.094 -0.031 0.000 1.037 274 V CA 1.770 64.062 62.300 -0.013 0.000 1.029 274 V CB -0.340 31.485 31.823 0.003 0.000 0.663 274 V HN 0.242 nan 8.190 nan 0.000 0.454 275 K N 1.387 121.769 120.400 -0.031 0.000 2.044 275 K HA -0.208 4.111 4.320 -0.002 0.000 0.210 275 K C 2.209 178.771 176.600 -0.062 0.000 1.049 275 K CA 2.243 58.504 56.287 -0.044 0.000 0.927 275 K CB -0.407 32.075 32.500 -0.030 0.000 0.713 275 K HN 0.606 nan 8.250 nan 0.000 0.443 276 S N -0.375 115.299 115.700 -0.045 0.000 2.436 276 S HA -0.064 4.405 4.470 -0.002 0.000 0.228 276 S C 1.996 176.557 174.600 -0.066 0.000 1.014 276 S CA 0.781 58.952 58.200 -0.047 0.000 0.950 276 S CB -0.227 62.959 63.200 -0.024 0.000 0.784 276 S HN 0.292 nan 8.310 nan 0.000 0.504 277 R N 1.428 121.887 120.500 -0.068 0.000 2.115 277 R HA 0.233 4.572 4.340 -0.002 0.000 0.230 277 R C 1.916 178.125 176.300 -0.152 0.000 1.111 277 R CA 1.168 57.216 56.100 -0.087 0.000 0.976 277 R CB -0.581 29.681 30.300 -0.064 0.000 0.870 277 R HN 0.519 nan 8.270 nan 0.000 0.445 278 I N 0.866 121.316 120.570 -0.200 0.000 2.333 278 I HA -0.223 3.946 4.170 -0.002 0.000 0.246 278 I C 2.361 178.296 176.117 -0.303 0.000 1.106 278 I CA 1.093 62.165 61.300 -0.380 0.000 1.411 278 I CB -0.396 37.339 38.000 -0.441 0.000 1.082 278 I HN 0.340 nan 8.210 nan 0.000 0.420 279 Q N 1.290 120.980 119.800 -0.183 0.000 2.291 279 Q HA -0.232 4.107 4.340 -0.002 0.000 0.206 279 Q C 1.540 177.473 176.000 -0.111 0.000 0.976 279 Q CA 1.501 57.226 55.803 -0.129 0.000 0.875 279 Q CB -0.266 28.421 28.738 -0.084 0.000 0.927 279 Q HN 0.561 nan 8.270 nan 0.000 0.450 280 E N 0.955 121.085 120.200 -0.116 0.000 2.046 280 E HA 0.014 4.363 4.350 -0.002 0.000 0.190 280 E C 0.753 177.292 176.600 -0.101 0.000 0.982 280 E CA 0.406 56.750 56.400 -0.093 0.000 0.800 280 E CB 0.068 29.719 29.700 -0.082 0.000 0.756 280 E HN 0.358 nan 8.360 nan 0.000 0.449 281 I N 0.000 120.481 120.570 -0.148 0.000 2.984 281 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 281 I CA 0.000 61.224 61.300 -0.127 0.000 1.566 281 I CB 0.000 37.885 38.000 -0.191 0.000 1.214 281 I HN 0.000 nan 8.210 nan 0.000 0.494