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 1vfg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVGQIAKEMG LRAYIVGGVV RDILLGKEVW DVDFVVEGNA IELAKELARR DATA SEQUENCE HGVNVHPFPE FGTAHLKIGK LKLEFATARR ETXXXXXXXX XVEPASLKED DATA SEQUENCE LIRRDFTINA MAISVNLEDY GTLIDYFGGL RDLKDKVIRV LHPVSFIEDP DATA SEQUENCE VRILRALRFA GRLNFKLSRS TEKLLKQAVN LGLLKEAPRG RLINEIKLAL DATA SEQUENCE REDRFLEILE LYRKYRVLEE IIEGFQWNEK VLQKLYALRK VVDWHALEFS DATA SEQUENCE EERIDYGWLY LLILISNLDY ERGKHFLEEM SAPSWVRETY KFMKFKLGSL DATA SEQUENCE KEELKKAKEN YEVYRLLKPL HTSVLLLLML EEELKEKIKL YLEKLRKVKL DATA SEQUENCE P 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 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.373 55.300 0.122 0.000 0.988 1 M CB 0.000 32.680 32.600 0.133 0.000 1.302 2 V N 1.068 121.064 119.914 0.137 0.000 2.358 2 V HA -0.103 3.649 4.120 -0.613 0.000 0.246 2 V C 2.436 178.597 176.094 0.112 0.000 1.047 2 V CA 2.930 65.294 62.300 0.107 0.000 1.035 2 V CB -0.624 31.300 31.823 0.170 0.000 0.658 2 V HN 0.680 nan 8.190 nan 0.000 0.452 3 G N -1.325 107.591 108.800 0.194 0.000 2.469 3 G HA2 -0.323 3.269 3.960 -0.613 0.000 0.220 3 G HA3 -0.323 3.269 3.960 -0.613 0.000 0.220 3 G C 1.542 176.490 174.900 0.079 0.000 1.136 3 G CA 0.830 46.055 45.100 0.208 0.000 0.759 3 G HN 0.415 nan 8.290 nan 0.000 0.562 4 Q N 0.324 120.149 119.800 0.041 0.000 1.965 4 Q HA -0.001 3.971 4.340 -0.613 0.000 0.200 4 Q C 2.807 178.809 176.000 0.004 0.000 0.981 4 Q CA 0.872 56.680 55.803 0.009 0.000 0.834 4 Q CB -0.519 28.218 28.738 -0.000 0.000 0.900 4 Q HN 0.529 nan 8.270 nan 0.000 0.426 5 I N 0.644 121.214 120.570 0.000 0.000 2.087 5 I HA -0.377 3.425 4.170 -0.613 0.000 0.240 5 I C 2.303 178.404 176.117 -0.027 0.000 1.054 5 I CA 1.420 62.706 61.300 -0.023 0.000 1.311 5 I CB -0.606 37.365 38.000 -0.049 0.000 1.024 5 I HN 0.180 nan 8.210 nan 0.000 0.402 6 A N 0.412 123.219 122.820 -0.022 0.000 1.958 6 A HA -0.333 3.619 4.320 -0.613 0.000 0.221 6 A C 2.230 179.811 177.584 -0.006 0.000 1.178 6 A CA 2.474 54.500 52.037 -0.019 0.000 0.642 6 A CB -0.539 18.455 19.000 -0.009 0.000 0.816 6 A HN 0.340 nan 8.150 nan 0.000 0.453 7 K N 0.152 120.553 120.400 0.002 0.000 2.007 7 K HA -0.109 3.843 4.320 -0.613 0.000 0.206 7 K C 1.859 178.458 176.600 -0.001 0.000 1.047 7 K CA 1.795 58.085 56.287 0.005 0.000 0.937 7 K CB -0.404 32.101 32.500 0.007 0.000 0.718 7 K HN 0.629 nan 8.250 nan 0.000 0.438 8 E N 0.395 120.590 120.200 -0.007 0.000 2.108 8 E HA -0.238 3.745 4.350 -0.613 0.000 0.203 8 E C 1.243 177.837 176.600 -0.010 0.000 1.022 8 E CA 1.901 58.294 56.400 -0.010 0.000 0.823 8 E CB -0.439 29.251 29.700 -0.016 0.000 0.744 8 E HN 0.529 nan 8.360 nan 0.000 0.456 9 M N -0.585 119.007 119.600 -0.014 0.000 2.853 9 M HA 0.413 4.526 4.480 -0.613 0.000 0.274 9 M C 0.679 176.977 176.300 -0.003 0.000 1.289 9 M CA 0.133 55.426 55.300 -0.012 0.000 1.031 9 M CB 0.179 32.765 32.600 -0.024 0.000 1.352 9 M HN 0.001 nan 8.290 nan 0.000 0.485 10 G N 2.035 110.837 108.800 0.003 0.000 2.424 10 G HA2 -0.203 3.389 3.960 -0.613 0.000 0.290 10 G HA3 -0.203 3.389 3.960 -0.613 0.000 0.290 10 G C -0.328 174.584 174.900 0.020 0.000 0.912 10 G CA 0.495 45.603 45.100 0.012 0.000 1.142 10 G HN 0.631 nan 8.290 nan 0.000 0.501 11 L N -1.182 120.051 121.223 0.017 0.000 2.279 11 L HA 0.742 4.715 4.340 -0.613 0.000 0.262 11 L C 0.605 177.492 176.870 0.029 0.000 1.019 11 L CA -1.280 53.578 54.840 0.030 0.000 0.823 11 L CB 1.862 43.931 42.059 0.018 0.000 1.358 11 L HN 0.141 nan 8.230 nan 0.000 0.432 12 R N 0.820 121.360 120.500 0.066 0.000 2.476 12 R HA 0.742 4.715 4.340 -0.613 0.000 0.305 12 R C -1.144 175.178 176.300 0.037 0.000 0.965 12 R CA -0.553 55.559 56.100 0.019 0.000 0.867 12 R CB 2.105 32.519 30.300 0.190 0.000 1.176 12 R HN 0.689 nan 8.270 nan 0.000 0.447 13 A N 2.833 125.498 122.820 -0.258 0.000 2.384 13 A HA 0.868 4.821 4.320 -0.613 0.000 0.312 13 A C -1.559 175.745 177.584 -0.467 0.000 1.113 13 A CA -0.600 51.413 52.037 -0.040 0.000 0.779 13 A CB 1.211 20.292 19.000 0.135 0.000 1.307 13 A HN 0.614 nan 8.150 nan 0.000 0.436 14 Y N -0.749 119.657 120.300 0.177 0.000 2.552 14 Y HA 0.488 4.685 4.550 -0.589 0.000 0.337 14 Y C -0.137 175.763 175.900 -0.001 0.000 1.094 14 Y CA -1.238 56.899 58.100 0.061 0.000 1.028 14 Y CB 0.913 39.391 38.460 0.030 0.000 1.321 14 Y HN 0.771 nan 8.280 nan 0.000 0.456 15 I N 0.143 120.696 120.570 -0.029 0.000 2.662 15 I HA 0.736 4.538 4.170 -0.613 0.000 0.291 15 I C -0.378 175.661 176.117 -0.130 0.000 1.046 15 I CA -0.708 60.401 61.300 -0.319 0.000 1.361 15 I CB 0.869 38.626 38.000 -0.405 0.000 1.429 15 I HN 0.373 nan 8.210 nan 0.000 0.558 16 V N 3.884 123.699 119.914 -0.166 0.000 3.078 16 V HA 0.731 4.483 4.120 -0.613 0.000 0.311 16 V C 0.941 176.981 176.094 -0.089 0.000 1.138 16 V CA 0.322 62.576 62.300 -0.077 0.000 1.007 16 V CB 1.396 33.209 31.823 -0.015 0.000 1.045 16 V HN 1.248 nan 8.190 nan 0.000 0.432 17 G N 3.785 112.546 108.800 -0.066 0.000 2.693 17 G HA2 -0.363 3.230 3.960 -0.613 0.000 0.354 17 G HA3 -0.363 3.230 3.960 -0.613 0.000 0.354 17 G C 1.380 176.222 174.900 -0.098 0.000 1.207 17 G CA 1.319 46.374 45.100 -0.075 0.000 0.958 17 G HN 2.112 nan 8.290 nan 0.000 0.560 18 G N -0.465 108.280 108.800 -0.092 0.000 2.843 18 G HA2 -0.242 3.350 3.960 -0.613 0.000 0.232 18 G HA3 -0.242 3.350 3.960 -0.613 0.000 0.232 18 G C 1.923 176.746 174.900 -0.127 0.000 1.186 18 G CA 3.284 48.319 45.100 -0.108 0.000 0.766 18 G HN 1.659 nan 8.290 nan 0.000 0.647 19 V N 0.368 120.205 119.914 -0.128 0.000 2.343 19 V HA -0.166 3.586 4.120 -0.613 0.000 0.247 19 V C 3.093 179.103 176.094 -0.140 0.000 1.051 19 V CA 2.303 64.517 62.300 -0.143 0.000 1.036 19 V CB -0.321 31.394 31.823 -0.179 0.000 0.654 19 V HN 0.253 nan 8.190 nan 0.000 0.451 20 V N 0.590 120.424 119.914 -0.132 0.000 2.332 20 V HA -0.286 3.467 4.120 -0.613 0.000 0.248 20 V C 2.585 178.620 176.094 -0.099 0.000 1.055 20 V CA 2.565 64.799 62.300 -0.110 0.000 1.038 20 V CB -0.992 30.778 31.823 -0.088 0.000 0.651 20 V HN 0.603 nan 8.190 nan 0.000 0.450 21 R N 0.384 120.817 120.500 -0.112 0.000 2.103 21 R HA -0.228 3.744 4.340 -0.613 0.000 0.234 21 R C 2.134 178.364 176.300 -0.118 0.000 1.132 21 R CA 2.485 58.512 56.100 -0.121 0.000 0.925 21 R CB -0.579 29.610 30.300 -0.185 0.000 0.842 21 R HN 0.491 nan 8.270 nan 0.000 0.430 22 D N 0.361 120.680 120.400 -0.135 0.000 2.172 22 D HA -0.197 4.075 4.640 -0.613 0.000 0.196 22 D C 1.941 178.182 176.300 -0.097 0.000 0.999 22 D CA 1.458 55.387 54.000 -0.118 0.000 0.856 22 D CB -0.285 40.445 40.800 -0.116 0.000 0.934 22 D HN 0.338 nan 8.370 nan 0.000 0.453 23 I N 0.452 120.962 120.570 -0.101 0.000 2.099 23 I HA -0.265 3.538 4.170 -0.613 0.000 0.239 23 I C 2.267 178.344 176.117 -0.066 0.000 1.066 23 I CA 0.711 61.957 61.300 -0.090 0.000 1.324 23 I CB -0.191 37.751 38.000 -0.096 0.000 1.037 23 I HN 0.018 nan 8.210 nan 0.000 0.401 24 L N 0.207 121.396 121.223 -0.057 0.000 2.043 24 L HA -0.212 3.761 4.340 -0.613 0.000 0.212 24 L C 2.199 179.054 176.870 -0.025 0.000 1.075 24 L CA 1.931 56.751 54.840 -0.034 0.000 0.752 24 L CB -1.338 40.708 42.059 -0.022 0.000 0.891 24 L HN 0.328 nan 8.230 nan 0.000 0.432 25 L N -0.017 121.186 121.223 -0.034 0.000 2.675 25 L HA 0.079 4.051 4.340 -0.613 0.000 0.239 25 L C 0.988 177.839 176.870 -0.032 0.000 1.151 25 L CA 0.263 55.088 54.840 -0.025 0.000 0.905 25 L CB -1.225 40.804 42.059 -0.051 0.000 1.057 25 L HN 0.509 nan 8.230 nan 0.000 0.435 26 G N 2.009 110.786 108.800 -0.038 0.000 2.370 26 G HA2 -0.319 3.273 3.960 -0.613 0.000 0.293 26 G HA3 -0.319 3.273 3.960 -0.613 0.000 0.293 26 G C 0.006 174.878 174.900 -0.046 0.000 0.992 26 G CA 0.407 45.483 45.100 -0.040 0.000 1.247 26 G HN 0.500 nan 8.290 nan 0.000 0.505 27 K N 0.510 120.871 120.400 -0.065 0.000 2.507 27 K HA 0.423 4.375 4.320 -0.613 0.000 0.252 27 K C 0.169 176.707 176.600 -0.103 0.000 0.943 27 K CA -0.915 55.332 56.287 -0.066 0.000 0.808 27 K CB 1.172 33.635 32.500 -0.062 0.000 1.142 27 K HN 0.293 nan 8.250 nan 0.000 0.426 28 E N 2.042 122.174 120.200 -0.114 0.000 2.415 28 E HA 0.146 4.129 4.350 -0.613 0.000 0.263 28 E C -0.312 176.123 176.600 -0.274 0.000 0.995 28 E CA -0.544 55.719 56.400 -0.228 0.000 0.915 28 E CB 0.731 30.299 29.700 -0.219 0.000 0.951 28 E HN 0.301 nan 8.360 nan 0.000 0.449 29 V N -0.207 119.461 119.914 -0.410 0.000 2.789 29 V HA 0.424 4.176 4.120 -0.613 0.000 0.311 29 V C -0.701 175.109 176.094 -0.473 0.000 1.073 29 V CA -1.075 61.038 62.300 -0.312 0.000 0.921 29 V CB 1.290 33.013 31.823 -0.168 0.000 1.009 29 V HN 0.869 nan 8.190 nan 0.000 0.426 30 W N -0.305 120.979 121.300 -0.027 0.000 3.103 30 W HA 0.440 4.735 4.660 -0.608 0.000 0.325 30 W C 0.367 176.869 176.519 -0.029 0.000 1.170 30 W CA -0.132 57.201 57.345 -0.020 0.000 1.712 30 W CB 0.535 29.988 29.460 -0.011 0.000 1.068 30 W HN 0.573 nan 8.180 nan 0.000 0.592 31 D N 0.853 121.312 120.400 0.098 0.000 2.349 31 D HA 0.365 4.637 4.640 -0.613 0.000 0.232 31 D C -0.818 175.456 176.300 -0.043 0.000 1.071 31 D CA -0.153 53.867 54.000 0.035 0.000 0.832 31 D CB 1.644 42.458 40.800 0.024 0.000 1.086 31 D HN -0.330 nan 8.370 nan 0.000 0.504 32 V N 3.779 123.660 119.914 -0.055 0.000 2.495 32 V HA 0.389 4.141 4.120 -0.613 0.000 0.298 32 V C -0.359 175.604 176.094 -0.217 0.000 1.031 32 V CA -0.920 61.274 62.300 -0.177 0.000 0.871 32 V CB 2.060 33.771 31.823 -0.185 0.000 0.988 32 V HN 0.405 nan 8.190 nan 0.000 0.432 33 D N 3.707 123.893 120.400 -0.357 0.000 2.192 33 D HA 0.670 4.943 4.640 -0.613 0.000 0.246 33 D C -0.805 175.227 176.300 -0.448 0.000 1.042 33 D CA -0.006 53.858 54.000 -0.227 0.000 0.847 33 D CB 1.900 42.636 40.800 -0.108 0.000 1.186 33 D HN 0.235 nan 8.370 nan 0.000 0.461 34 F N -0.012 119.888 119.950 -0.083 0.000 2.579 34 F HA 0.601 4.749 4.527 -0.631 0.000 0.324 34 F C -0.008 175.882 175.800 0.151 0.000 1.058 34 F CA -1.124 56.905 58.000 0.049 0.000 0.944 34 F CB 1.709 40.765 39.000 0.094 0.000 1.245 34 F HN -0.065 nan 8.300 nan 0.000 0.477 35 V N 2.580 122.745 119.914 0.419 0.000 2.525 35 V HA 0.493 4.246 4.120 -0.613 0.000 0.299 35 V C -0.931 175.398 176.094 0.391 0.000 1.034 35 V CA -0.791 61.707 62.300 0.330 0.000 0.863 35 V CB 1.888 33.839 31.823 0.213 0.000 0.999 35 V HN 0.542 nan 8.190 nan 0.000 0.423 36 V N 3.889 123.993 119.914 0.316 0.000 2.427 36 V HA 0.374 4.127 4.120 -0.613 0.000 0.286 36 V C 0.612 176.834 176.094 0.213 0.000 1.034 36 V CA -0.547 61.912 62.300 0.264 0.000 0.893 36 V CB 1.763 33.693 31.823 0.177 0.000 0.982 36 V HN 0.927 nan 8.190 nan 0.000 0.452 37 E N 3.258 123.596 120.200 0.230 0.000 2.452 37 E HA 0.447 4.429 4.350 -0.613 0.000 0.293 37 E C 0.654 177.324 176.600 0.117 0.000 1.535 37 E CA 0.100 56.602 56.400 0.170 0.000 1.816 37 E CB 0.328 30.149 29.700 0.202 0.000 1.494 37 E HN 0.933 nan 8.360 nan 0.000 0.464 38 G N 1.021 109.881 108.800 0.100 0.000 2.512 38 G HA2 -0.009 3.584 3.960 -0.613 0.000 0.186 38 G HA3 -0.009 3.584 3.960 -0.613 0.000 0.186 38 G C -1.337 173.600 174.900 0.061 0.000 1.189 38 G CA -0.879 44.261 45.100 0.067 0.000 0.994 38 G HN 0.235 nan 8.290 nan 0.000 0.506 39 N N 1.029 119.751 118.700 0.037 0.000 2.500 39 N HA 0.430 4.802 4.740 -0.613 0.000 0.236 39 N C 1.365 176.882 175.510 0.012 0.000 1.022 39 N CA 0.316 53.386 53.050 0.033 0.000 0.935 39 N CB 1.431 39.930 38.487 0.019 0.000 1.147 39 N HN 0.605 nan 8.380 nan 0.000 0.512 40 A N 5.463 128.313 122.820 0.050 0.000 1.892 40 A HA -0.198 3.755 4.320 -0.613 0.000 0.218 40 A C 2.040 179.600 177.584 -0.040 0.000 1.188 40 A CA 1.151 53.211 52.037 0.038 0.000 0.631 40 A CB -0.475 18.630 19.000 0.175 0.000 0.822 40 A HN 0.791 nan 8.150 nan 0.000 0.447 41 I N -0.209 120.368 120.570 0.012 0.000 2.087 41 I HA -0.322 3.480 4.170 -0.613 0.000 0.240 41 I C 2.248 178.319 176.117 -0.076 0.000 1.054 41 I CA 2.269 63.560 61.300 -0.015 0.000 1.311 41 I CB -2.007 35.999 38.000 0.010 0.000 1.024 41 I HN 0.446 nan 8.210 nan 0.000 0.402 42 E N 0.626 120.785 120.200 -0.068 0.000 2.097 42 E HA -0.228 3.755 4.350 -0.613 0.000 0.196 42 E C 2.295 178.803 176.600 -0.154 0.000 1.000 42 E CA 1.031 57.380 56.400 -0.086 0.000 0.804 42 E CB -0.165 29.500 29.700 -0.059 0.000 0.740 42 E HN 0.267 nan 8.360 nan 0.000 0.454 43 L N 0.900 121.987 121.223 -0.226 0.000 1.989 43 L HA -0.175 3.797 4.340 -0.613 0.000 0.211 43 L C 2.300 178.844 176.870 -0.542 0.000 1.071 43 L CA 2.242 56.849 54.840 -0.388 0.000 0.749 43 L CB -1.392 40.354 42.059 -0.522 0.000 0.890 43 L HN 0.095 nan 8.230 nan 0.000 0.431 44 A N -0.340 122.106 122.820 -0.623 0.000 1.883 44 A HA -0.275 3.677 4.320 -0.613 0.000 0.217 44 A C 2.267 179.748 177.584 -0.172 0.000 1.186 44 A CA 2.144 53.922 52.037 -0.431 0.000 0.624 44 A CB -0.476 18.498 19.000 -0.044 0.000 0.822 44 A HN 0.505 nan 8.150 nan 0.000 0.444 45 K N -0.608 119.713 120.400 -0.132 0.000 2.020 45 K HA -0.229 3.723 4.320 -0.613 0.000 0.212 45 K C 2.143 178.700 176.600 -0.071 0.000 1.050 45 K CA 1.859 58.096 56.287 -0.083 0.000 0.929 45 K CB -0.206 32.250 32.500 -0.073 0.000 0.714 45 K HN 0.609 nan 8.250 nan 0.000 0.443 46 E N 0.765 120.911 120.200 -0.091 0.000 2.110 46 E HA -0.151 3.831 4.350 -0.613 0.000 0.193 46 E C 1.880 178.460 176.600 -0.033 0.000 0.988 46 E CA 0.670 57.032 56.400 -0.063 0.000 0.804 46 E CB 0.002 29.657 29.700 -0.075 0.000 0.745 46 E HN 0.072 nan 8.360 nan 0.000 0.458 47 L N 0.506 121.688 121.223 -0.068 0.000 1.971 47 L HA -0.196 3.776 4.340 -0.613 0.000 0.215 47 L C 2.417 179.374 176.870 0.145 0.000 1.072 47 L CA 2.229 57.077 54.840 0.014 0.000 0.758 47 L CB -1.577 40.428 42.059 -0.089 0.000 0.889 47 L HN 0.340 nan 8.230 nan 0.000 0.433 48 A N -0.685 122.174 122.820 0.064 0.000 1.902 48 A HA -0.234 3.718 4.320 -0.613 0.000 0.217 48 A C 2.425 180.064 177.584 0.092 0.000 1.181 48 A CA 1.495 53.584 52.037 0.086 0.000 0.623 48 A CB -0.598 18.419 19.000 0.029 0.000 0.818 48 A HN 0.359 nan 8.150 nan 0.000 0.443 49 R N -0.131 120.392 120.500 0.038 0.000 2.115 49 R HA -0.200 3.772 4.340 -0.613 0.000 0.239 49 R C 2.025 178.334 176.300 0.015 0.000 1.133 49 R CA 1.958 58.066 56.100 0.012 0.000 0.935 49 R CB -0.465 29.828 30.300 -0.011 0.000 0.853 49 R HN 0.423 nan 8.270 nan 0.000 0.433 50 R N -0.403 120.109 120.500 0.020 0.000 2.241 50 R HA -0.124 3.849 4.340 -0.613 0.000 0.224 50 R C 1.500 177.670 176.300 -0.217 0.000 1.101 50 R CA 1.266 57.325 56.100 -0.069 0.000 0.995 50 R CB -0.458 29.802 30.300 -0.065 0.000 0.870 50 R HN 0.543 nan 8.270 nan 0.000 0.463 51 H N -1.556 117.511 119.070 -0.003 0.000 2.705 51 H HA 0.224 4.405 4.556 -0.625 0.000 0.269 51 H C 0.911 176.241 175.328 0.003 0.000 0.998 51 H CA 0.523 56.575 56.048 0.006 0.000 1.193 51 H CB 0.773 30.546 29.762 0.018 0.000 1.485 51 H HN 0.365 nan 8.280 nan 0.000 0.521 52 G N 1.010 109.853 108.800 0.072 0.000 2.246 52 G HA2 -0.243 3.349 3.960 -0.613 0.000 0.273 52 G HA3 -0.243 3.349 3.960 -0.613 0.000 0.273 52 G C -0.314 174.616 174.900 0.050 0.000 1.055 52 G CA 0.506 45.630 45.100 0.039 0.000 0.851 52 G HN 0.255 nan 8.290 nan 0.000 0.500 53 V N 0.297 120.251 119.914 0.066 0.000 2.815 53 V HA 0.465 4.217 4.120 -0.613 0.000 0.314 53 V C 0.672 176.771 176.094 0.009 0.000 1.064 53 V CA -1.408 60.918 62.300 0.043 0.000 0.952 53 V CB 1.763 33.621 31.823 0.059 0.000 1.020 53 V HN 0.413 nan 8.190 nan 0.000 0.439 54 N N 1.070 119.762 118.700 -0.013 0.000 2.444 54 N HA 0.453 4.826 4.740 -0.613 0.000 0.255 54 N C -1.015 174.453 175.510 -0.069 0.000 1.255 54 N CA -0.199 52.816 53.050 -0.057 0.000 0.933 54 N CB 1.652 40.095 38.487 -0.074 0.000 1.143 54 N HN 0.377 nan 8.380 nan 0.000 0.453 55 V N 0.645 120.477 119.914 -0.138 0.000 2.841 55 V HA 0.160 3.912 4.120 -0.613 0.000 0.310 55 V C -0.579 175.340 176.094 -0.292 0.000 1.090 55 V CA -0.711 61.505 62.300 -0.140 0.000 0.930 55 V CB 2.122 33.883 31.823 -0.103 0.000 1.014 55 V HN 0.672 nan 8.190 nan 0.000 0.425 56 H N 4.546 123.467 119.070 -0.248 0.000 2.439 56 H HA 0.354 4.542 4.556 -0.614 0.000 0.239 56 H C -2.579 172.270 175.328 -0.798 0.000 1.432 56 H CA -1.781 53.962 56.048 -0.507 0.000 1.373 56 H CB 1.537 30.950 29.762 -0.581 0.000 1.463 56 H HN 0.428 nan 8.280 nan 0.000 0.530 57 P HA 0.107 nan 4.420 nan 0.000 0.275 57 P C -0.633 176.437 177.300 -0.382 0.000 1.227 57 P CA -0.348 62.556 63.100 -0.328 0.000 0.781 57 P CB 0.932 32.550 31.700 -0.138 0.000 0.906 58 F N 3.120 122.990 119.950 -0.134 0.000 2.564 58 F HA 0.373 4.533 4.527 -0.611 0.000 0.368 58 F C -2.121 173.626 175.800 -0.089 0.000 1.127 58 F CA -2.754 55.062 58.000 -0.307 0.000 1.170 58 F CB 0.718 39.350 39.000 -0.613 0.000 1.397 58 F HN 0.096 nan 8.300 nan 0.000 0.493 59 P HA 0.072 nan 4.420 nan 0.000 0.270 59 P C 0.640 178.232 177.300 0.487 0.000 1.227 59 P CA 0.493 63.746 63.100 0.254 0.000 0.788 59 P CB 0.800 32.599 31.700 0.164 0.000 0.926 60 E N -0.464 119.940 120.200 0.340 0.000 4.562 60 E HA -0.279 3.703 4.350 -0.613 0.000 0.293 60 E C 0.514 177.213 176.600 0.165 0.000 0.724 60 E CA 1.599 58.142 56.400 0.238 0.000 1.636 60 E CB -2.170 27.672 29.700 0.236 0.000 1.797 60 E HN 0.356 nan 8.360 nan 0.000 0.420 61 F N -0.344 119.655 119.950 0.082 0.000 2.505 61 F HA 0.443 4.602 4.527 -0.614 0.000 0.289 61 F C 2.044 177.911 175.800 0.111 0.000 1.101 61 F CA 1.014 59.069 58.000 0.092 0.000 1.446 61 F CB -0.046 39.025 39.000 0.118 0.000 1.123 61 F HN 0.286 nan 8.300 nan 0.000 0.564 62 G N 1.325 110.330 108.800 0.342 0.000 2.256 62 G HA2 -0.199 3.393 3.960 -0.613 0.000 0.272 62 G HA3 -0.199 3.393 3.960 -0.613 0.000 0.272 62 G C -0.013 175.032 174.900 0.241 0.000 1.076 62 G CA 0.461 45.696 45.100 0.225 0.000 0.882 62 G HN 0.366 nan 8.290 nan 0.000 0.497 63 T N -0.730 113.991 114.554 0.278 0.000 2.896 63 T HA 0.915 4.898 4.350 -0.613 0.000 0.297 63 T C -0.218 174.582 174.700 0.165 0.000 1.108 63 T CA 0.284 62.551 62.100 0.277 0.000 1.004 63 T CB 2.203 71.291 68.868 0.368 0.000 1.159 63 T HN 1.763 nan 8.240 nan 0.000 0.499 64 A N 1.760 124.690 122.820 0.184 0.000 2.540 64 A HA 0.697 4.649 4.320 -0.613 0.000 0.297 64 A C -1.516 176.214 177.584 0.244 0.000 1.056 64 A CA -0.745 51.318 52.037 0.044 0.000 0.700 64 A CB 0.903 19.939 19.000 0.059 0.000 1.280 64 A HN 0.981 nan 8.150 nan 0.000 0.398 65 H N 1.048 120.099 119.070 -0.032 0.000 2.569 65 H HA 0.819 5.007 4.556 -0.614 0.000 0.357 65 H C -0.424 174.914 175.328 0.016 0.000 1.153 65 H CA -0.892 55.161 56.048 0.009 0.000 1.193 65 H CB 2.054 31.823 29.762 0.011 0.000 1.602 65 H HN 0.769 nan 8.280 nan 0.000 0.523 66 L N -0.924 120.389 121.223 0.150 0.000 2.720 66 L HA 0.640 4.612 4.340 -0.613 0.000 0.261 66 L C -1.503 175.400 176.870 0.055 0.000 1.046 66 L CA -1.168 53.724 54.840 0.087 0.000 0.886 66 L CB 2.520 44.626 42.059 0.078 0.000 1.493 66 L HN 0.404 nan 8.230 nan 0.000 0.407 67 K N 1.087 121.512 120.400 0.041 0.000 2.482 67 K HA 0.723 4.676 4.320 -0.613 0.000 0.251 67 K C -2.019 174.595 176.600 0.023 0.000 0.936 67 K CA -0.625 55.683 56.287 0.036 0.000 0.791 67 K CB 2.465 34.991 32.500 0.045 0.000 1.213 67 K HN 0.622 nan 8.250 nan 0.000 0.428 68 I N 3.289 123.873 120.570 0.022 0.000 2.439 68 I HA 0.304 4.106 4.170 -0.613 0.000 0.283 68 I C 0.655 176.811 176.117 0.066 0.000 1.023 68 I CA 0.336 61.648 61.300 0.020 0.000 1.100 68 I CB 1.415 39.382 38.000 -0.055 0.000 1.238 68 I HN 0.954 nan 8.210 nan 0.000 0.445 69 G N 5.975 114.815 108.800 0.067 0.000 2.583 69 G HA2 -0.305 3.288 3.960 -0.613 0.000 0.292 69 G HA3 -0.305 3.288 3.960 -0.613 0.000 0.292 69 G C 0.753 175.690 174.900 0.062 0.000 1.203 69 G CA 0.180 45.323 45.100 0.072 0.000 0.987 69 G HN 0.555 nan 8.290 nan 0.000 0.554 70 K N 0.153 120.605 120.400 0.086 0.000 2.417 70 K HA 0.316 4.268 4.320 -0.613 0.000 0.196 70 K C 0.647 177.381 176.600 0.224 0.000 1.023 70 K CA -0.156 56.144 56.287 0.021 0.000 1.122 70 K CB 0.063 32.368 32.500 -0.324 0.000 0.850 70 K HN 0.311 nan 8.250 nan 0.000 0.521 71 L N 2.669 124.038 121.223 0.243 0.000 2.325 71 L HA 0.110 4.083 4.340 -0.613 0.000 0.284 71 L C -0.126 176.820 176.870 0.126 0.000 1.089 71 L CA -0.095 54.880 54.840 0.225 0.000 0.836 71 L CB 0.424 42.578 42.059 0.158 0.000 1.184 71 L HN -0.063 nan 8.230 nan 0.000 0.444 72 K N 6.786 127.259 120.400 0.121 0.000 2.257 72 K HA 0.424 4.376 4.320 -0.613 0.000 0.270 72 K C -0.839 175.775 176.600 0.024 0.000 1.098 72 K CA -0.405 55.916 56.287 0.057 0.000 0.943 72 K CB 0.473 33.000 32.500 0.045 0.000 1.316 72 K HN 0.453 nan 8.250 nan 0.000 0.447 73 L N -0.372 120.850 121.223 -0.001 0.000 2.317 73 L HA 0.535 4.507 4.340 -0.613 0.000 0.281 73 L C -0.159 176.610 176.870 -0.168 0.000 1.024 73 L CA -0.815 54.002 54.840 -0.037 0.000 0.810 73 L CB 1.363 43.370 42.059 -0.088 0.000 1.240 73 L HN 0.491 nan 8.230 nan 0.000 0.427 74 E N 2.721 122.837 120.200 -0.139 0.000 2.199 74 E HA 0.461 4.443 4.350 -0.613 0.000 0.265 74 E C -1.882 174.661 176.600 -0.095 0.000 0.882 74 E CA -0.642 55.703 56.400 -0.091 0.000 0.759 74 E CB 1.522 31.183 29.700 -0.065 0.000 1.148 74 E HN 0.601 nan 8.360 nan 0.000 0.412 75 F N 2.019 122.080 119.950 0.185 0.000 2.443 75 F HA 0.655 4.806 4.527 -0.626 0.000 0.335 75 F C 0.312 176.225 175.800 0.187 0.000 1.104 75 F CA -0.598 57.494 58.000 0.154 0.000 1.013 75 F CB 2.161 41.150 39.000 -0.019 0.000 1.136 75 F HN 0.485 nan 8.300 nan 0.000 0.470 76 A N 1.604 124.647 122.820 0.372 0.000 2.422 76 A HA 0.693 4.645 4.320 -0.613 0.000 0.302 76 A C -0.680 177.045 177.584 0.235 0.000 1.041 76 A CA -0.756 51.446 52.037 0.275 0.000 0.708 76 A CB 0.966 20.104 19.000 0.231 0.000 1.257 76 A HN 0.615 nan 8.150 nan 0.000 0.414 77 T N 2.248 116.917 114.554 0.190 0.000 2.907 77 T HA 0.503 4.486 4.350 -0.613 0.000 0.298 77 T C 0.945 175.725 174.700 0.133 0.000 1.017 77 T CA 0.520 62.712 62.100 0.153 0.000 1.118 77 T CB 1.007 69.949 68.868 0.124 0.000 0.948 77 T HN 1.322 nan 8.240 nan 0.000 0.531 78 A N 3.781 126.673 122.820 0.120 0.000 2.536 78 A HA 0.486 4.438 4.320 -0.613 0.000 0.234 78 A C 0.819 178.444 177.584 0.069 0.000 1.076 78 A CA 0.093 52.185 52.037 0.090 0.000 0.769 78 A CB 0.089 19.134 19.000 0.075 0.000 1.020 78 A HN 1.020 nan 8.150 nan 0.000 0.508 79 R N -0.839 119.691 120.500 0.051 0.000 3.519 79 R HA 0.683 4.655 4.340 -0.613 0.000 0.259 79 R C -1.387 174.924 176.300 0.019 0.000 0.988 79 R CA -1.041 55.081 56.100 0.036 0.000 0.836 79 R CB 0.705 31.031 30.300 0.044 0.000 1.632 79 R HN 0.388 nan 8.270 nan 0.000 0.406 80 R N 0.061 120.567 120.500 0.011 0.000 2.648 80 R HA 0.288 4.260 4.340 -0.613 0.000 0.341 80 R C -0.870 175.428 176.300 -0.003 0.000 1.154 80 R CA -0.365 55.734 56.100 -0.001 0.000 1.228 80 R CB 0.687 30.982 30.300 -0.009 0.000 1.311 80 R HN 0.781 nan 8.270 nan 0.000 0.659 81 E N -0.670 119.533 120.200 0.004 0.000 4.028 81 E HA -0.177 3.805 4.350 -0.613 0.000 0.343 81 E C -0.184 176.414 176.600 -0.004 0.000 0.700 81 E CA 1.230 57.631 56.400 0.002 0.000 1.288 81 E CB -1.345 28.354 29.700 -0.002 0.000 1.677 81 E HN 0.553 nan 8.360 nan 0.000 0.424 93 E N -0.709 119.497 120.200 0.010 0.000 8.880 93 E HA -0.163 3.819 4.350 -0.613 0.000 0.183 93 E C -2.034 174.576 176.600 0.017 0.000 1.450 93 E CA 0.889 57.295 56.400 0.011 0.000 2.521 93 E CB -1.963 27.741 29.700 0.005 0.000 1.229 93 E HN 0.820 nan 8.360 nan 0.000 0.443 94 P HA 0.078 nan 4.420 nan 0.000 0.210 94 P C -0.569 176.746 177.300 0.026 0.000 1.189 94 P CA 2.336 65.451 63.100 0.025 0.000 0.920 94 P CB -0.042 31.672 31.700 0.023 0.000 0.782 95 A N -0.829 122.000 122.820 0.015 0.000 2.389 95 A HA 0.096 4.048 4.320 -0.613 0.000 0.668 95 A C 0.482 178.075 177.584 0.014 0.000 0.196 95 A CA 0.040 52.084 52.037 0.010 0.000 0.132 95 A CB -1.874 17.136 19.000 0.016 0.000 3.869 95 A HN 0.340 nan 8.150 nan 0.000 0.534 96 S N 2.132 117.829 115.700 -0.004 0.000 2.624 96 S HA 0.542 4.644 4.470 -0.613 0.000 0.263 96 S C 1.500 176.089 174.600 -0.018 0.000 1.287 96 S CA 0.102 58.296 58.200 -0.010 0.000 0.990 96 S CB 0.785 63.963 63.200 -0.036 0.000 0.950 96 S HN 2.127 nan 8.310 nan 0.000 0.561 97 L N 2.420 123.618 121.223 -0.042 0.000 2.012 97 L HA -0.014 3.959 4.340 -0.613 0.000 0.210 97 L C 2.386 179.261 176.870 0.009 0.000 1.073 97 L CA 2.372 57.175 54.840 -0.061 0.000 0.748 97 L CB -1.327 40.587 42.059 -0.241 0.000 0.891 97 L HN 0.934 nan 8.230 nan 0.000 0.431 98 K N -0.336 120.047 120.400 -0.028 0.000 2.089 98 K HA -0.253 3.699 4.320 -0.613 0.000 0.210 98 K C 1.942 178.532 176.600 -0.016 0.000 1.048 98 K CA 2.233 58.459 56.287 -0.102 0.000 0.926 98 K CB -0.217 31.964 32.500 -0.531 0.000 0.714 98 K HN 0.668 nan 8.250 nan 0.000 0.448 99 E N 0.359 120.532 120.200 -0.044 0.000 2.085 99 E HA -0.224 3.758 4.350 -0.613 0.000 0.194 99 E C 1.912 178.514 176.600 0.004 0.000 0.994 99 E CA 1.273 57.659 56.400 -0.025 0.000 0.801 99 E CB -0.195 29.488 29.700 -0.030 0.000 0.743 99 E HN 0.441 nan 8.360 nan 0.000 0.453 100 D N 0.879 121.289 120.400 0.016 0.000 2.183 100 D HA -0.132 4.140 4.640 -0.613 0.000 0.203 100 D C 1.918 178.232 176.300 0.023 0.000 0.969 100 D CA 0.544 54.558 54.000 0.024 0.000 0.842 100 D CB 0.157 40.979 40.800 0.037 0.000 0.957 100 D HN 0.082 nan 8.370 nan 0.000 0.484 101 L N 0.907 122.166 121.223 0.061 0.000 2.313 101 L HA 0.137 4.109 4.340 -0.613 0.000 0.214 101 L C 2.232 179.073 176.870 -0.049 0.000 1.119 101 L CA 0.539 55.414 54.840 0.059 0.000 0.809 101 L CB -0.346 41.888 42.059 0.292 0.000 0.933 101 L HN 0.084 nan 8.230 nan 0.000 0.449 102 I N -0.334 120.268 120.570 0.053 0.000 3.059 102 I HA -0.154 3.648 4.170 -0.613 0.000 0.270 102 I C 1.503 177.594 176.117 -0.042 0.000 1.238 102 I CA 0.278 61.599 61.300 0.034 0.000 1.478 102 I CB -0.015 38.043 38.000 0.097 0.000 1.097 102 I HN 0.289 nan 8.210 nan 0.000 0.455 103 R N 0.331 120.806 120.500 -0.043 0.000 2.555 103 R HA 0.230 4.203 4.340 -0.613 0.000 0.272 103 R C 0.429 176.688 176.300 -0.068 0.000 1.089 103 R CA -0.343 55.737 56.100 -0.032 0.000 1.126 103 R CB -0.264 30.025 30.300 -0.019 0.000 1.250 103 R HN 0.080 nan 8.270 nan 0.000 0.551 104 R N 0.701 121.121 120.500 -0.133 0.000 2.541 104 R HA 0.142 4.114 4.340 -0.613 0.000 0.254 104 R C 0.311 176.469 176.300 -0.237 0.000 1.130 104 R CA -0.708 55.292 56.100 -0.166 0.000 1.152 104 R CB 0.388 30.560 30.300 -0.214 0.000 1.222 104 R HN -0.002 nan 8.270 nan 0.000 0.579 105 D N 0.361 120.626 120.400 -0.224 0.000 2.003 105 D HA -0.042 4.230 4.640 -0.613 0.000 0.251 105 D C 0.027 175.882 176.300 -0.743 0.000 1.063 105 D CA 1.477 55.212 54.000 -0.440 0.000 0.968 105 D CB -0.086 40.712 40.800 -0.003 0.000 1.349 105 D HN 0.164 nan 8.370 nan 0.000 0.514 106 F N -1.309 118.621 119.950 -0.033 0.000 2.579 106 F HA 0.221 4.380 4.527 -0.614 0.000 0.324 106 F C 1.811 177.559 175.800 -0.088 0.000 1.058 106 F CA -0.580 57.397 58.000 -0.038 0.000 0.944 106 F CB 0.783 39.818 39.000 0.058 0.000 1.245 106 F HN -0.003 nan 8.300 nan 0.000 0.477 107 T N -1.183 113.443 114.554 0.121 0.000 2.680 107 T HA -0.303 3.679 4.350 -0.613 0.000 0.268 107 T C 1.646 176.382 174.700 0.060 0.000 1.033 107 T CA 2.225 64.361 62.100 0.060 0.000 1.152 107 T CB -0.984 67.969 68.868 0.141 0.000 0.859 107 T HN 0.678 nan 8.240 nan 0.000 0.452 108 I N -0.746 119.880 120.570 0.094 0.000 3.176 108 I HA 0.078 3.881 4.170 -0.613 0.000 0.275 108 I C 1.224 177.321 176.117 -0.033 0.000 1.298 108 I CA 1.006 62.330 61.300 0.039 0.000 1.445 108 I CB -0.457 37.564 38.000 0.036 0.000 1.075 108 I HN 0.125 nan 8.210 nan 0.000 0.482 109 N N 1.634 120.322 118.700 -0.019 0.000 2.187 109 N HA 0.278 4.650 4.740 -0.613 0.000 0.212 109 N C 0.673 176.124 175.510 -0.098 0.000 1.152 109 N CA 0.500 53.514 53.050 -0.059 0.000 0.872 109 N CB 1.399 39.892 38.487 0.011 0.000 1.025 109 N HN 0.445 nan 8.380 nan 0.000 0.514 110 A N 0.757 123.483 122.820 -0.157 0.000 2.911 110 A HA 0.472 4.425 4.320 -0.613 0.000 0.304 110 A C 0.250 177.773 177.584 -0.101 0.000 1.144 110 A CA -0.262 51.586 52.037 -0.316 0.000 0.988 110 A CB 0.049 18.546 19.000 -0.839 0.000 1.141 110 A HN 0.021 nan 8.150 nan 0.000 0.552 111 M N 0.009 119.610 119.600 0.001 0.000 2.664 111 M HA 0.736 4.848 4.480 -0.613 0.000 0.314 111 M C -0.272 176.038 176.300 0.017 0.000 1.200 111 M CA -0.420 54.921 55.300 0.068 0.000 0.916 111 M CB 2.328 34.950 32.600 0.036 0.000 1.717 111 M HN 0.331 nan 8.290 nan 0.000 0.470 112 A N 2.003 124.827 122.820 0.006 0.000 2.556 112 A HA 0.918 4.870 4.320 -0.613 0.000 0.294 112 A C -1.441 176.148 177.584 0.008 0.000 1.091 112 A CA -0.685 51.354 52.037 0.003 0.000 0.704 112 A CB 1.543 20.551 19.000 0.014 0.000 1.300 112 A HN 0.820 nan 8.150 nan 0.000 0.406 113 I N 1.062 121.646 120.570 0.023 0.000 2.466 113 I HA 0.327 4.130 4.170 -0.613 0.000 0.289 113 I C 0.439 176.570 176.117 0.024 0.000 1.026 113 I CA -0.564 60.732 61.300 -0.008 0.000 1.078 113 I CB 2.085 40.035 38.000 -0.083 0.000 1.249 113 I HN 0.579 nan 8.210 nan 0.000 0.429 114 S N 4.483 120.201 115.700 0.029 0.000 2.531 114 S HA 0.173 4.275 4.470 -0.613 0.000 0.279 114 S C 0.552 174.887 174.600 -0.442 0.000 1.305 114 S CA -0.496 57.627 58.200 -0.129 0.000 1.058 114 S CB 0.834 64.007 63.200 -0.046 0.000 0.899 114 S HN 0.539 nan 8.310 nan 0.000 0.493 115 V N 2.927 122.540 119.914 -0.502 0.000 3.043 115 V HA 0.459 4.212 4.120 -0.613 0.000 0.357 115 V C -0.148 175.824 176.094 -0.202 0.000 1.372 115 V CA -0.597 61.305 62.300 -0.664 0.000 1.214 115 V CB -1.003 30.708 31.823 -0.186 0.000 1.224 115 V HN 0.764 nan 8.190 nan 0.000 0.507 116 N N 1.146 119.733 118.700 -0.188 0.000 2.419 116 N HA 0.466 4.839 4.740 -0.613 0.000 0.264 116 N C 0.903 176.571 175.510 0.264 0.000 1.031 116 N CA -0.518 52.545 53.050 0.021 0.000 0.951 116 N CB 1.941 40.355 38.487 -0.123 0.000 1.101 116 N HN 0.243 nan 8.380 nan 0.000 0.488 117 L N 2.254 123.647 121.223 0.282 0.000 2.034 117 L HA -0.332 3.640 4.340 -0.613 0.000 0.217 117 L C 2.121 179.069 176.870 0.130 0.000 1.077 117 L CA 1.742 56.686 54.840 0.174 0.000 0.769 117 L CB -0.640 41.441 42.059 0.036 0.000 0.890 117 L HN 0.683 nan 8.230 nan 0.000 0.435 118 E N 0.563 120.817 120.200 0.090 0.000 2.086 118 E HA -0.253 3.730 4.350 -0.613 0.000 0.205 118 E C 0.615 177.262 176.600 0.078 0.000 1.027 118 E CA 1.635 58.075 56.400 0.066 0.000 0.830 118 E CB -0.438 29.294 29.700 0.053 0.000 0.751 118 E HN 0.664 nan 8.360 nan 0.000 0.456 119 D N -0.684 119.770 120.400 0.090 0.000 2.861 119 D HA 0.025 4.297 4.640 -0.613 0.000 0.357 119 D C -1.037 175.320 176.300 0.094 0.000 1.250 119 D CA -0.692 53.357 54.000 0.083 0.000 0.802 119 D CB -0.650 40.186 40.800 0.060 0.000 1.141 119 D HN 0.075 nan 8.370 nan 0.000 0.489 120 Y N 0.996 121.293 120.300 -0.004 0.000 2.683 120 Y HA 0.263 4.824 4.550 0.018 0.000 0.340 120 Y C 2.024 177.924 175.900 -0.000 0.000 1.245 120 Y CA 2.714 60.810 58.100 -0.006 0.000 1.485 120 Y CB 0.748 39.205 38.460 -0.005 0.000 1.328 120 Y HN 0.500 nan 8.280 nan 0.000 0.603 121 G N 2.021 110.695 108.800 -0.211 0.000 2.347 121 G HA2 -0.342 3.250 3.960 -0.613 0.000 0.247 121 G HA3 -0.342 3.250 3.960 -0.613 0.000 0.247 121 G C 0.493 175.352 174.900 -0.068 0.000 1.037 121 G CA 0.346 45.395 45.100 -0.084 0.000 0.622 121 G HN 0.764 nan 8.290 nan 0.000 0.521 122 T N 1.929 116.458 114.554 -0.042 0.000 2.849 122 T HA 0.281 4.264 4.350 -0.613 0.000 0.289 122 T C 0.368 175.048 174.700 -0.033 0.000 1.010 122 T CA 0.705 62.791 62.100 -0.023 0.000 1.161 122 T CB 0.959 69.828 68.868 0.001 0.000 0.989 122 T HN 0.824 nan 8.240 nan 0.000 0.523 123 L N 5.505 126.705 121.223 -0.039 0.000 2.305 123 L HA 0.546 4.518 4.340 -0.613 0.000 0.281 123 L C -0.787 176.034 176.870 -0.081 0.000 1.085 123 L CA -0.234 54.576 54.840 -0.051 0.000 0.813 123 L CB 0.465 42.495 42.059 -0.047 0.000 1.157 123 L HN 0.460 nan 8.230 nan 0.000 0.436 124 I N 5.065 125.572 120.570 -0.104 0.000 2.354 124 I HA 0.406 4.208 4.170 -0.613 0.000 0.286 124 I C -0.900 175.046 176.117 -0.285 0.000 1.007 124 I CA -0.056 61.100 61.300 -0.240 0.000 1.167 124 I CB 1.289 39.142 38.000 -0.244 0.000 1.320 124 I HN 0.559 nan 8.210 nan 0.000 0.458 125 D N 4.592 124.767 120.400 -0.375 0.000 2.686 125 D HA 0.313 4.585 4.640 -0.613 0.000 0.249 125 D C -0.259 175.781 176.300 -0.433 0.000 1.260 125 D CA -0.231 53.629 54.000 -0.233 0.000 0.910 125 D CB 0.926 41.701 40.800 -0.042 0.000 1.323 125 D HN 0.353 nan 8.370 nan 0.000 0.561 126 Y N 1.967 121.949 120.300 -0.530 0.000 2.524 126 Y HA 0.164 4.347 4.550 -0.612 0.000 0.270 126 Y C 1.100 176.547 175.900 -0.755 0.000 1.094 126 Y CA -0.182 57.422 58.100 -0.827 0.000 1.276 126 Y CB 0.187 37.900 38.460 -1.245 0.000 1.130 126 Y HN 0.317 nan 8.280 nan 0.000 0.536 127 F N -0.683 119.357 119.950 0.150 0.000 2.645 127 F HA 0.509 4.667 4.527 -0.615 0.000 0.300 127 F C 1.541 177.374 175.800 0.055 0.000 1.115 127 F CA -0.585 57.470 58.000 0.090 0.000 1.355 127 F CB -0.542 38.509 39.000 0.086 0.000 1.026 127 F HN 0.030 nan 8.300 nan 0.000 0.536 128 G N 0.756 109.649 108.800 0.156 0.000 2.249 128 G HA2 -0.280 3.312 3.960 -0.613 0.000 0.273 128 G HA3 -0.280 3.312 3.960 -0.613 0.000 0.273 128 G C 1.395 176.373 174.900 0.131 0.000 1.036 128 G CA 0.279 45.443 45.100 0.106 0.000 0.824 128 G HN 0.750 nan 8.290 nan 0.000 0.504 129 G N -0.175 108.738 108.800 0.189 0.000 2.442 129 G HA2 -0.056 3.536 3.960 -0.613 0.000 0.219 129 G HA3 -0.056 3.536 3.960 -0.613 0.000 0.219 129 G C 1.712 176.664 174.900 0.088 0.000 1.141 129 G CA 1.486 46.672 45.100 0.143 0.000 0.763 129 G HN 0.906 nan 8.290 nan 0.000 0.554 130 L N 0.423 121.684 121.223 0.063 0.000 2.083 130 L HA 0.042 4.014 4.340 -0.613 0.000 0.209 130 L C 2.775 179.662 176.870 0.028 0.000 1.083 130 L CA 2.110 56.971 54.840 0.035 0.000 0.752 130 L CB -0.395 41.672 42.059 0.013 0.000 0.899 130 L HN 0.275 nan 8.230 nan 0.000 0.433 131 R N -0.546 119.971 120.500 0.028 0.000 2.062 131 R HA -0.169 3.803 4.340 -0.613 0.000 0.231 131 R C 1.836 178.138 176.300 0.003 0.000 1.136 131 R CA 2.032 58.139 56.100 0.011 0.000 0.948 131 R CB -0.379 29.930 30.300 0.015 0.000 0.845 131 R HN 0.357 nan 8.270 nan 0.000 0.430 132 D N 0.620 121.038 120.400 0.030 0.000 2.182 132 D HA -0.182 4.090 4.640 -0.613 0.000 0.201 132 D C 1.684 177.991 176.300 0.012 0.000 0.986 132 D CA 0.853 54.868 54.000 0.025 0.000 0.847 132 D CB -0.078 40.771 40.800 0.081 0.000 0.942 132 D HN 0.157 nan 8.370 nan 0.000 0.467 133 L N 0.569 121.832 121.223 0.068 0.000 2.109 133 L HA -0.075 3.897 4.340 -0.613 0.000 0.207 133 L C 1.944 178.825 176.870 0.018 0.000 1.086 133 L CA 1.589 56.514 54.840 0.142 0.000 0.760 133 L CB -0.298 41.834 42.059 0.121 0.000 0.910 133 L HN -0.103 nan 8.230 nan 0.000 0.437 134 K N -0.844 119.541 120.400 -0.026 0.000 2.062 134 K HA -0.119 3.833 4.320 -0.613 0.000 0.205 134 K C 1.017 177.537 176.600 -0.133 0.000 1.051 134 K CA 1.624 57.877 56.287 -0.056 0.000 0.941 134 K CB -0.127 32.354 32.500 -0.032 0.000 0.719 134 K HN 0.342 nan 8.250 nan 0.000 0.440 135 D N 1.472 121.780 120.400 -0.154 0.000 2.328 135 D HA -0.015 4.258 4.640 -0.613 0.000 0.226 135 D C -0.609 175.477 176.300 -0.357 0.000 1.066 135 D CA 0.250 54.136 54.000 -0.190 0.000 0.861 135 D CB 0.219 40.949 40.800 -0.116 0.000 0.912 135 D HN 0.199 nan 8.370 nan 0.000 0.521 136 K N 0.263 120.270 120.400 -0.655 0.000 4.361 136 K HA -0.122 3.831 4.320 -0.613 0.000 0.294 136 K C -1.121 174.998 176.600 -0.801 0.000 0.970 136 K CA 0.069 55.449 56.287 -1.511 0.000 0.913 136 K CB -1.369 30.433 32.500 -1.162 0.000 1.583 136 K HN 0.019 nan 8.250 nan 0.000 0.438 137 V N 3.325 123.016 119.914 -0.372 0.000 2.733 137 V HA 0.338 4.090 4.120 -0.613 0.000 0.306 137 V C -0.103 176.092 176.094 0.168 0.000 1.084 137 V CA -0.955 61.333 62.300 -0.020 0.000 0.905 137 V CB 2.102 33.910 31.823 -0.025 0.000 1.010 137 V HN 0.301 nan 8.190 nan 0.000 0.424 138 I N 5.284 125.949 120.570 0.158 0.000 2.291 138 I HA 0.465 4.267 4.170 -0.613 0.000 0.292 138 I C 0.244 176.470 176.117 0.181 0.000 1.064 138 I CA 0.180 61.535 61.300 0.091 0.000 1.269 138 I CB 0.715 38.690 38.000 -0.042 0.000 1.418 138 I HN 0.578 nan 8.210 nan 0.000 0.485 139 R N 6.051 126.714 120.500 0.272 0.000 2.575 139 R HA 0.531 4.503 4.340 -0.613 0.000 0.293 139 R C -0.772 175.701 176.300 0.287 0.000 0.983 139 R CA -0.498 55.757 56.100 0.258 0.000 0.887 139 R CB 2.493 32.885 30.300 0.152 0.000 1.184 139 R HN 0.416 nan 8.270 nan 0.000 0.445 140 V N 2.683 122.667 119.914 0.116 0.000 3.133 140 V HA 0.206 3.958 4.120 -0.613 0.000 0.305 140 V C 1.164 177.175 176.094 -0.138 0.000 1.084 140 V CA -0.195 61.989 62.300 -0.195 0.000 1.089 140 V CB 0.891 32.377 31.823 -0.562 0.000 1.073 140 V HN 0.887 nan 8.190 nan 0.000 0.477 141 L N 1.570 122.676 121.223 -0.194 0.000 2.240 141 L HA 0.183 4.155 4.340 -0.613 0.000 0.211 141 L C 1.023 177.953 176.870 0.100 0.000 1.106 141 L CA 0.991 55.823 54.840 -0.012 0.000 0.793 141 L CB -0.343 41.721 42.059 0.007 0.000 0.927 141 L HN 1.038 nan 8.230 nan 0.000 0.446 142 H N -5.048 113.941 119.070 -0.135 0.000 3.003 142 H HA 0.200 4.388 4.556 -0.613 0.000 0.327 142 H C -2.724 172.527 175.328 -0.129 0.000 1.353 142 H CA -1.673 54.317 56.048 -0.097 0.000 1.142 142 H CB 0.746 30.467 29.762 -0.068 0.000 1.864 142 H HN -0.334 nan 8.280 nan 0.000 0.529 143 P HA -0.190 nan 4.420 nan 0.000 0.217 143 P C 1.519 178.737 177.300 -0.136 0.000 1.158 143 P CA 1.854 64.912 63.100 -0.070 0.000 0.887 143 P CB 0.109 31.823 31.700 0.022 0.000 0.792 144 V N -1.014 118.847 119.914 -0.088 0.000 3.510 144 V HA -0.081 3.671 4.120 -0.613 0.000 0.270 144 V C 2.304 178.232 176.094 -0.277 0.000 1.201 144 V CA 1.233 63.481 62.300 -0.086 0.000 1.166 144 V CB -1.405 30.472 31.823 0.090 0.000 0.825 144 V HN 0.150 nan 8.190 nan 0.000 0.484 145 S N 0.873 116.171 115.700 -0.670 0.000 2.380 145 S HA -0.253 3.849 4.470 -0.613 0.000 0.229 145 S C 1.706 176.085 174.600 -0.368 0.000 1.050 145 S CA 2.194 59.972 58.200 -0.704 0.000 1.100 145 S CB -0.439 62.191 63.200 -0.951 0.000 0.984 145 S HN 0.673 nan 8.310 nan 0.000 0.434 146 F N 0.740 120.591 119.950 -0.165 0.000 2.293 146 F HA -0.006 4.154 4.527 -0.613 0.000 0.300 146 F C 1.989 177.752 175.800 -0.062 0.000 1.086 146 F CA 0.425 58.369 58.000 -0.092 0.000 1.375 146 F CB -0.326 38.637 39.000 -0.061 0.000 1.045 146 F HN 0.212 nan 8.300 nan 0.000 0.516 147 I N 0.046 120.678 120.570 0.102 0.000 2.286 147 I HA -0.204 3.599 4.170 -0.613 0.000 0.245 147 I C 2.041 178.182 176.117 0.039 0.000 1.104 147 I CA 1.187 62.526 61.300 0.064 0.000 1.397 147 I CB -0.508 37.517 38.000 0.042 0.000 1.072 147 I HN 0.128 nan 8.210 nan 0.000 0.417 148 E N 0.233 120.439 120.200 0.009 0.000 2.077 148 E HA -0.204 3.778 4.350 -0.613 0.000 0.193 148 E C 0.453 177.062 176.600 0.014 0.000 0.989 148 E CA 0.996 57.402 56.400 0.009 0.000 0.800 148 E CB 0.019 29.717 29.700 -0.003 0.000 0.746 148 E HN 0.249 nan 8.360 nan 0.000 0.452 149 D N -0.929 119.483 120.400 0.020 0.000 2.330 149 D HA 0.088 4.360 4.640 -0.613 0.000 0.249 149 D C -2.230 174.118 176.300 0.080 0.000 1.306 149 D CA -2.119 51.903 54.000 0.035 0.000 0.956 149 D CB 1.122 41.930 40.800 0.013 0.000 1.261 149 D HN -0.191 nan 8.370 nan 0.000 0.544 150 P HA -0.096 nan 4.420 nan 0.000 0.236 150 P C 1.319 178.664 177.300 0.074 0.000 1.172 150 P CA 0.197 63.347 63.100 0.084 0.000 0.759 150 P CB 0.571 32.303 31.700 0.053 0.000 0.843 151 V N 0.386 120.345 119.914 0.075 0.000 2.591 151 V HA -0.094 3.658 4.120 -0.613 0.000 0.249 151 V C 2.415 178.568 176.094 0.098 0.000 1.053 151 V CA 1.164 63.506 62.300 0.069 0.000 1.068 151 V CB -0.774 31.082 31.823 0.054 0.000 0.689 151 V HN -0.008 nan 8.190 nan 0.000 0.462 152 R N -0.203 120.385 120.500 0.147 0.000 2.211 152 R HA -0.152 3.820 4.340 -0.613 0.000 0.240 152 R C 2.023 178.517 176.300 0.324 0.000 1.144 152 R CA 1.873 58.127 56.100 0.256 0.000 0.992 152 R CB -0.495 29.934 30.300 0.215 0.000 0.869 152 R HN 0.529 nan 8.270 nan 0.000 0.462 153 I N 0.666 121.314 120.570 0.130 0.000 2.076 153 I HA -0.342 3.461 4.170 -0.613 0.000 0.237 153 I C 2.096 178.215 176.117 0.004 0.000 1.059 153 I CA 1.319 62.570 61.300 -0.082 0.000 1.317 153 I CB -0.442 37.490 38.000 -0.113 0.000 1.037 153 I HN 0.133 nan 8.210 nan 0.000 0.398 154 L N 0.385 121.637 121.223 0.048 0.000 2.081 154 L HA -0.215 3.758 4.340 -0.613 0.000 0.212 154 L C 2.729 179.542 176.870 -0.096 0.000 1.080 154 L CA 1.816 56.690 54.840 0.057 0.000 0.754 154 L CB -1.631 40.504 42.059 0.128 0.000 0.893 154 L HN 0.373 nan 8.230 nan 0.000 0.433 155 R N 0.339 120.789 120.500 -0.084 0.000 2.070 155 R HA -0.120 3.853 4.340 -0.613 0.000 0.232 155 R C 2.382 178.372 176.300 -0.516 0.000 1.138 155 R CA 1.477 57.374 56.100 -0.338 0.000 0.936 155 R CB -0.836 29.462 30.300 -0.003 0.000 0.839 155 R HN 0.359 nan 8.270 nan 0.000 0.429 156 A N 1.688 124.478 122.820 -0.051 0.000 1.896 156 A HA -0.216 3.737 4.320 -0.613 0.000 0.220 156 A C 2.219 179.655 177.584 -0.246 0.000 1.206 156 A CA 1.738 53.669 52.037 -0.178 0.000 0.647 156 A CB -0.625 18.506 19.000 0.219 0.000 0.828 156 A HN 0.126 nan 8.150 nan 0.000 0.455 157 L N -0.628 120.477 121.223 -0.196 0.000 2.046 157 L HA -0.096 3.876 4.340 -0.613 0.000 0.208 157 L C 2.489 179.174 176.870 -0.308 0.000 1.077 157 L CA 2.151 56.849 54.840 -0.236 0.000 0.747 157 L CB -1.212 40.637 42.059 -0.349 0.000 0.896 157 L HN 0.559 nan 8.230 nan 0.000 0.432 158 R N -0.245 120.022 120.500 -0.389 0.000 2.103 158 R HA -0.217 3.755 4.340 -0.613 0.000 0.234 158 R C 2.460 178.629 176.300 -0.219 0.000 1.132 158 R CA 2.019 57.909 56.100 -0.350 0.000 0.925 158 R CB -0.564 29.447 30.300 -0.481 0.000 0.842 158 R HN 0.272 nan 8.270 nan 0.000 0.430 159 F N 0.471 120.300 119.950 -0.202 0.000 2.134 159 F HA -0.162 3.998 4.527 -0.611 0.000 0.299 159 F C 2.713 178.356 175.800 -0.262 0.000 1.097 159 F CA 0.368 58.206 58.000 -0.270 0.000 1.264 159 F CB -0.430 38.354 39.000 -0.359 0.000 1.001 159 F HN 0.280 nan 8.300 nan 0.000 0.479 160 A N 0.718 123.525 122.820 -0.021 0.000 1.940 160 A HA -0.122 3.830 4.320 -0.613 0.000 0.219 160 A C 2.441 180.015 177.584 -0.016 0.000 1.176 160 A CA 1.962 54.007 52.037 0.013 0.000 0.631 160 A CB -1.535 17.465 19.000 0.000 0.000 0.814 160 A HN 0.422 nan 8.150 nan 0.000 0.446 161 G N -0.320 108.431 108.800 -0.083 0.000 2.404 161 G HA2 -0.184 3.408 3.960 -0.613 0.000 0.214 161 G HA3 -0.184 3.408 3.960 -0.613 0.000 0.214 161 G C 1.705 176.565 174.900 -0.066 0.000 1.189 161 G CA 0.920 45.963 45.100 -0.096 0.000 0.789 161 G HN 0.666 nan 8.290 nan 0.000 0.533 162 R N 0.252 120.717 120.500 -0.058 0.000 2.148 162 R HA 0.140 4.113 4.340 -0.613 0.000 0.227 162 R C 1.751 177.993 176.300 -0.096 0.000 1.103 162 R CA 1.049 57.118 56.100 -0.051 0.000 0.983 162 R CB -0.325 29.969 30.300 -0.010 0.000 0.874 162 R HN 0.410 nan 8.270 nan 0.000 0.451 163 L N 0.115 121.233 121.223 -0.175 0.000 2.616 163 L HA 0.212 4.184 4.340 -0.613 0.000 0.229 163 L C 0.173 177.064 176.870 0.036 0.000 1.110 163 L CA -0.076 54.573 54.840 -0.318 0.000 0.884 163 L CB -0.142 41.236 42.059 -1.136 0.000 1.115 163 L HN 0.247 nan 8.230 nan 0.000 0.481 164 N N -0.019 118.736 118.700 0.091 0.000 2.754 164 N HA -0.228 4.145 4.740 -0.613 0.000 0.248 164 N C -0.664 175.069 175.510 0.372 0.000 1.093 164 N CA 0.328 53.480 53.050 0.170 0.000 0.699 164 N CB -1.121 37.444 38.487 0.129 0.000 1.016 164 N HN 0.073 nan 8.380 nan 0.000 0.552 165 F N 0.563 120.496 119.950 -0.027 0.000 2.450 165 F HA 0.586 4.744 4.527 -0.614 0.000 0.328 165 F C 1.144 176.932 175.800 -0.020 0.000 1.068 165 F CA -0.651 57.334 58.000 -0.024 0.000 1.007 165 F CB 1.212 40.194 39.000 -0.030 0.000 1.251 165 F HN -0.115 nan 8.300 nan 0.000 0.492 166 K N 1.520 121.995 120.400 0.125 0.000 2.328 166 K HA 0.601 4.553 4.320 -0.613 0.000 0.246 166 K C -1.152 175.499 176.600 0.084 0.000 0.955 166 K CA -0.892 55.444 56.287 0.081 0.000 0.817 166 K CB 2.280 34.801 32.500 0.035 0.000 1.208 166 K HN 0.399 nan 8.250 nan 0.000 0.432 167 L N 1.815 123.094 121.223 0.094 0.000 2.397 167 L HA 0.162 4.134 4.340 -0.613 0.000 0.271 167 L C 0.806 177.723 176.870 0.078 0.000 1.148 167 L CA -0.479 54.421 54.840 0.099 0.000 0.825 167 L CB 0.797 42.919 42.059 0.104 0.000 1.117 167 L HN 0.738 nan 8.230 nan 0.000 0.456 168 S N 2.022 117.773 115.700 0.085 0.000 2.584 168 S HA 0.151 4.253 4.470 -0.613 0.000 0.270 168 S C 1.093 175.727 174.600 0.057 0.000 1.346 168 S CA -0.546 57.692 58.200 0.063 0.000 1.018 168 S CB 1.042 64.283 63.200 0.069 0.000 0.899 168 S HN 0.627 nan 8.310 nan 0.000 0.542 169 R N 1.124 121.648 120.500 0.040 0.000 2.112 169 R HA -0.156 3.816 4.340 -0.613 0.000 0.242 169 R C 2.810 179.132 176.300 0.037 0.000 1.137 169 R CA 2.102 58.222 56.100 0.033 0.000 0.944 169 R CB -0.907 29.408 30.300 0.025 0.000 0.857 169 R HN 0.937 nan 8.270 nan 0.000 0.435 170 S N -0.214 115.512 115.700 0.043 0.000 2.348 170 S HA -0.145 3.958 4.470 -0.613 0.000 0.221 170 S C 2.060 176.707 174.600 0.078 0.000 1.033 170 S CA 1.794 60.023 58.200 0.048 0.000 1.010 170 S CB -0.766 62.458 63.200 0.040 0.000 0.891 170 S HN 0.229 nan 8.310 nan 0.000 0.442 171 T N 2.024 116.641 114.554 0.106 0.000 2.684 171 T HA -0.104 3.878 4.350 -0.613 0.000 0.267 171 T C 1.869 176.697 174.700 0.213 0.000 1.036 171 T CA 1.585 63.812 62.100 0.211 0.000 1.148 171 T CB -0.462 68.544 68.868 0.231 0.000 0.863 171 T HN 0.406 nan 8.240 nan 0.000 0.436 172 E N 0.820 121.061 120.200 0.068 0.000 2.077 172 E HA -0.117 3.866 4.350 -0.613 0.000 0.193 172 E C 2.318 178.856 176.600 -0.103 0.000 0.989 172 E CA 1.093 57.443 56.400 -0.084 0.000 0.800 172 E CB -0.122 29.546 29.700 -0.053 0.000 0.746 172 E HN 0.408 nan 8.360 nan 0.000 0.452 173 K N 0.306 120.697 120.400 -0.015 0.000 2.032 173 K HA -0.119 3.834 4.320 -0.613 0.000 0.209 173 K C 2.385 178.991 176.600 0.009 0.000 1.048 173 K CA 0.982 57.264 56.287 -0.008 0.000 0.927 173 K CB -0.109 32.401 32.500 0.017 0.000 0.712 173 K HN 0.049 nan 8.250 nan 0.000 0.441 174 L N 0.733 122.009 121.223 0.087 0.000 1.994 174 L HA -0.206 3.767 4.340 -0.613 0.000 0.208 174 L C 2.446 179.384 176.870 0.113 0.000 1.071 174 L CA 0.983 55.924 54.840 0.168 0.000 0.745 174 L CB -0.407 41.831 42.059 0.298 0.000 0.892 174 L HN 0.283 nan 8.230 nan 0.000 0.431 175 L N -0.041 121.171 121.223 -0.017 0.000 2.021 175 L HA -0.340 3.633 4.340 -0.613 0.000 0.215 175 L C 2.682 179.324 176.870 -0.381 0.000 1.074 175 L CA 1.766 56.236 54.840 -0.616 0.000 0.760 175 L CB -0.173 41.442 42.059 -0.739 0.000 0.889 175 L HN 0.221 nan 8.230 nan 0.000 0.433 176 K N -0.808 119.422 120.400 -0.284 0.000 2.026 176 K HA -0.224 3.728 4.320 -0.613 0.000 0.208 176 K C 2.092 178.636 176.600 -0.094 0.000 1.048 176 K CA 1.879 58.052 56.287 -0.191 0.000 0.929 176 K CB -0.200 32.213 32.500 -0.145 0.000 0.713 176 K HN 0.469 nan 8.250 nan 0.000 0.439 177 Q N 0.155 119.923 119.800 -0.054 0.000 2.045 177 Q HA -0.229 3.744 4.340 -0.613 0.000 0.206 177 Q C 2.266 178.258 176.000 -0.013 0.000 0.991 177 Q CA 1.747 57.542 55.803 -0.013 0.000 0.851 177 Q CB -0.350 28.399 28.738 0.017 0.000 0.911 177 Q HN 0.383 nan 8.270 nan 0.000 0.418 178 A N 0.547 123.353 122.820 -0.023 0.000 1.892 178 A HA -0.199 3.753 4.320 -0.613 0.000 0.218 178 A C 2.386 179.952 177.584 -0.030 0.000 1.188 178 A CA 1.931 53.956 52.037 -0.019 0.000 0.631 178 A CB -0.933 18.042 19.000 -0.042 0.000 0.822 178 A HN 0.239 nan 8.150 nan 0.000 0.447 179 V N 0.825 120.704 119.914 -0.059 0.000 2.261 179 V HA -0.247 3.506 4.120 -0.613 0.000 0.246 179 V C 2.260 178.358 176.094 0.006 0.000 1.047 179 V CA 2.073 64.360 62.300 -0.021 0.000 1.015 179 V CB -1.006 30.811 31.823 -0.010 0.000 0.642 179 V HN 0.704 nan 8.190 nan 0.000 0.446 180 N N -0.047 118.656 118.700 0.005 0.000 2.571 180 N HA -0.058 4.314 4.740 -0.613 0.000 0.189 180 N C 1.223 176.742 175.510 0.015 0.000 1.154 180 N CA 0.392 53.451 53.050 0.016 0.000 0.907 180 N CB 0.166 38.662 38.487 0.015 0.000 0.977 180 N HN 0.350 nan 8.380 nan 0.000 0.449 181 L N -0.245 120.985 121.223 0.013 0.000 2.607 181 L HA 0.278 4.250 4.340 -0.613 0.000 0.228 181 L C 1.435 178.317 176.870 0.020 0.000 1.123 181 L CA 0.528 55.378 54.840 0.017 0.000 0.890 181 L CB -0.299 41.772 42.059 0.019 0.000 1.103 181 L HN 0.252 nan 8.230 nan 0.000 0.468 182 G N -0.797 108.015 108.800 0.021 0.000 2.220 182 G HA2 -0.359 3.234 3.960 -0.613 0.000 0.269 182 G HA3 -0.359 3.234 3.960 -0.613 0.000 0.269 182 G C 1.264 176.180 174.900 0.026 0.000 0.977 182 G CA 0.694 45.809 45.100 0.025 0.000 0.634 182 G HN 0.361 nan 8.290 nan 0.000 0.539 183 L N -0.137 121.100 121.223 0.024 0.000 2.197 183 L HA -0.131 3.842 4.340 -0.613 0.000 0.215 183 L C 2.955 179.842 176.870 0.029 0.000 1.095 183 L CA 1.602 56.458 54.840 0.027 0.000 0.764 183 L CB -0.530 41.547 42.059 0.031 0.000 0.897 183 L HN 0.394 nan 8.230 nan 0.000 0.436 184 L N -0.327 120.912 121.223 0.027 0.000 2.187 184 L HA -0.203 3.769 4.340 -0.613 0.000 0.213 184 L C 2.210 179.101 176.870 0.035 0.000 1.100 184 L CA 1.247 56.106 54.840 0.032 0.000 0.765 184 L CB -0.335 41.745 42.059 0.035 0.000 0.904 184 L HN 0.222 nan 8.230 nan 0.000 0.437 185 K N -0.108 120.314 120.400 0.035 0.000 2.469 185 K HA 0.018 3.971 4.320 -0.613 0.000 0.201 185 K C 0.589 177.210 176.600 0.036 0.000 1.028 185 K CA 0.170 56.480 56.287 0.038 0.000 1.170 185 K CB 0.416 32.940 32.500 0.039 0.000 0.874 185 K HN 0.346 nan 8.250 nan 0.000 0.507 186 E N -1.088 119.131 120.200 0.033 0.000 2.536 186 E HA 0.112 4.094 4.350 -0.613 0.000 0.220 186 E C 0.238 176.855 176.600 0.029 0.000 0.876 186 E CA -0.073 56.345 56.400 0.030 0.000 1.190 186 E CB 0.445 30.162 29.700 0.028 0.000 1.191 186 E HN 0.098 nan 8.360 nan 0.000 0.557 187 A N 3.118 125.957 122.820 0.031 0.000 2.386 187 A HA 0.384 4.337 4.320 -0.613 0.000 0.248 187 A C -2.222 175.378 177.584 0.027 0.000 1.082 187 A CA -1.126 50.929 52.037 0.030 0.000 0.789 187 A CB -0.363 18.657 19.000 0.033 0.000 1.025 187 A HN -0.187 nan 8.150 nan 0.000 0.490 188 P HA 0.037 nan 4.420 nan 0.000 0.252 188 P C 0.928 178.240 177.300 0.019 0.000 1.183 188 P CA 0.194 63.306 63.100 0.020 0.000 0.973 188 P CB 0.153 31.862 31.700 0.016 0.000 0.990 189 R N 3.920 124.433 120.500 0.022 0.000 2.227 189 R HA -0.282 3.690 4.340 -0.613 0.000 0.259 189 R C 2.256 178.560 176.300 0.007 0.000 1.139 189 R CA 2.585 58.697 56.100 0.020 0.000 0.969 189 R CB -1.163 29.152 30.300 0.025 0.000 0.903 189 R HN 0.564 nan 8.270 nan 0.000 0.452 190 G N 0.317 109.119 108.800 0.003 0.000 2.491 190 G HA2 -0.322 3.271 3.960 -0.613 0.000 0.218 190 G HA3 -0.322 3.271 3.960 -0.613 0.000 0.218 190 G C 1.243 176.141 174.900 -0.004 0.000 1.180 190 G CA 1.077 46.172 45.100 -0.007 0.000 0.774 190 G HN 0.271 nan 8.290 nan 0.000 0.562 191 R N 0.237 120.741 120.500 0.006 0.000 2.097 191 R HA -0.041 3.931 4.340 -0.613 0.000 0.236 191 R C 2.753 179.060 176.300 0.011 0.000 1.135 191 R CA 1.224 57.331 56.100 0.012 0.000 0.934 191 R CB -1.264 29.048 30.300 0.020 0.000 0.846 191 R HN 0.424 nan 8.270 nan 0.000 0.431 192 L N 0.653 121.886 121.223 0.016 0.000 1.990 192 L HA -0.239 3.733 4.340 -0.613 0.000 0.213 192 L C 2.510 179.384 176.870 0.007 0.000 1.072 192 L CA 1.122 55.975 54.840 0.021 0.000 0.755 192 L CB -0.658 41.417 42.059 0.027 0.000 0.889 192 L HN 0.079 nan 8.230 nan 0.000 0.432 193 I N 0.263 120.828 120.570 -0.007 0.000 2.069 193 I HA -0.327 3.475 4.170 -0.613 0.000 0.237 193 I C 2.277 178.361 176.117 -0.056 0.000 1.053 193 I CA 1.765 63.041 61.300 -0.041 0.000 1.311 193 I CB -1.621 36.336 38.000 -0.072 0.000 1.030 193 I HN 0.303 nan 8.210 nan 0.000 0.398 194 N N 0.448 119.122 118.700 -0.042 0.000 2.149 194 N HA -0.227 4.145 4.740 -0.613 0.000 0.188 194 N C 1.791 177.278 175.510 -0.039 0.000 1.019 194 N CA 1.226 54.252 53.050 -0.041 0.000 0.857 194 N CB -0.186 38.288 38.487 -0.021 0.000 0.997 194 N HN 0.322 nan 8.380 nan 0.000 0.426 195 E N 0.750 120.940 120.200 -0.017 0.000 2.058 195 E HA -0.085 3.897 4.350 -0.613 0.000 0.194 195 E C 1.777 178.366 176.600 -0.017 0.000 0.997 195 E CA 1.074 57.468 56.400 -0.009 0.000 0.801 195 E CB -0.337 29.372 29.700 0.015 0.000 0.746 195 E HN 0.399 nan 8.360 nan 0.000 0.450 196 I N 0.226 120.785 120.570 -0.019 0.000 2.226 196 I HA -0.292 3.510 4.170 -0.613 0.000 0.245 196 I C 2.384 178.397 176.117 -0.173 0.000 1.100 196 I CA 1.290 62.567 61.300 -0.038 0.000 1.374 196 I CB -0.278 37.692 38.000 -0.049 0.000 1.057 196 I HN 0.101 nan 8.210 nan 0.000 0.413 197 K N 0.618 120.896 120.400 -0.204 0.000 2.152 197 K HA -0.191 3.762 4.320 -0.613 0.000 0.206 197 K C 2.137 178.576 176.600 -0.269 0.000 1.048 197 K CA 1.211 57.315 56.287 -0.305 0.000 0.933 197 K CB -0.141 32.259 32.500 -0.166 0.000 0.721 197 K HN 0.290 nan 8.250 nan 0.000 0.447 198 L N 0.246 121.376 121.223 -0.154 0.000 1.994 198 L HA -0.234 3.738 4.340 -0.613 0.000 0.208 198 L C 2.367 179.150 176.870 -0.145 0.000 1.071 198 L CA 1.501 56.275 54.840 -0.109 0.000 0.745 198 L CB -0.376 41.652 42.059 -0.052 0.000 0.892 198 L HN 0.202 nan 8.230 nan 0.000 0.431 199 A N -0.428 122.319 122.820 -0.122 0.000 1.902 199 A HA -0.262 3.690 4.320 -0.613 0.000 0.217 199 A C 2.229 179.579 177.584 -0.390 0.000 1.181 199 A CA 1.824 53.822 52.037 -0.065 0.000 0.623 199 A CB -0.909 18.200 19.000 0.181 0.000 0.818 199 A HN 0.524 nan 8.150 nan 0.000 0.443 200 L N -1.122 119.650 121.223 -0.751 0.000 2.127 200 L HA -0.200 3.772 4.340 -0.613 0.000 0.211 200 L C 2.484 178.815 176.870 -0.898 0.000 1.089 200 L CA 1.707 55.700 54.840 -1.411 0.000 0.757 200 L CB -0.133 41.207 42.059 -1.199 0.000 0.899 200 L HN 0.284 nan 8.230 nan 0.000 0.434 201 R N -0.153 120.060 120.500 -0.478 0.000 2.193 201 R HA 0.015 3.987 4.340 -0.613 0.000 0.213 201 R C 0.610 176.831 176.300 -0.131 0.000 1.055 201 R CA 0.024 55.984 56.100 -0.232 0.000 0.995 201 R CB -0.130 30.095 30.300 -0.124 0.000 0.893 201 R HN 0.268 nan 8.270 nan 0.000 0.459 202 E N 0.607 120.728 120.200 -0.130 0.000 2.459 202 E HA -0.123 3.859 4.350 -0.613 0.000 0.264 202 E C 0.109 176.721 176.600 0.021 0.000 1.055 202 E CA 0.575 56.964 56.400 -0.017 0.000 0.957 202 E CB 0.688 30.413 29.700 0.041 0.000 0.952 202 E HN 0.054 nan 8.360 nan 0.000 0.448 203 D N 1.242 121.653 120.400 0.018 0.000 2.305 203 D HA 0.019 4.292 4.640 -0.613 0.000 0.206 203 D C 0.706 176.996 176.300 -0.017 0.000 0.974 203 D CA 0.563 54.569 54.000 0.009 0.000 0.871 203 D CB 0.333 41.135 40.800 0.003 0.000 0.947 203 D HN 0.142 nan 8.370 nan 0.000 0.516 204 R N -0.126 120.366 120.500 -0.014 0.000 2.694 204 R HA 0.102 4.074 4.340 -0.613 0.000 0.334 204 R C 0.822 177.088 176.300 -0.058 0.000 1.143 204 R CA -0.324 55.740 56.100 -0.060 0.000 1.073 204 R CB -0.043 30.223 30.300 -0.056 0.000 1.366 204 R HN 0.085 nan 8.270 nan 0.000 0.577 205 F N 1.308 121.139 119.950 -0.199 0.000 2.120 205 F HA -0.293 3.866 4.527 -0.613 0.000 0.300 205 F C 1.694 177.346 175.800 -0.246 0.000 1.095 205 F CA 1.467 59.343 58.000 -0.208 0.000 1.249 205 F CB -0.176 38.689 39.000 -0.225 0.000 0.995 205 F HN 0.114 nan 8.300 nan 0.000 0.480 206 L N 1.056 121.893 121.223 -0.643 0.000 1.989 206 L HA -0.222 3.750 4.340 -0.613 0.000 0.211 206 L C 2.232 178.832 176.870 -0.449 0.000 1.071 206 L CA 2.220 56.633 54.840 -0.711 0.000 0.749 206 L CB -1.339 40.318 42.059 -0.671 0.000 0.890 206 L HN 0.226 nan 8.230 nan 0.000 0.431 207 E N -0.719 119.283 120.200 -0.331 0.000 2.267 207 E HA -0.215 3.768 4.350 -0.613 0.000 0.197 207 E C 2.170 178.628 176.600 -0.237 0.000 0.998 207 E CA 1.424 57.685 56.400 -0.232 0.000 0.830 207 E CB -0.163 29.439 29.700 -0.164 0.000 0.751 207 E HN 0.583 nan 8.360 nan 0.000 0.491 208 I N -0.045 120.367 120.570 -0.264 0.000 2.193 208 I HA -0.219 3.583 4.170 -0.613 0.000 0.240 208 I C 1.709 177.602 176.117 -0.374 0.000 1.084 208 I CA 0.379 61.497 61.300 -0.304 0.000 1.365 208 I CB -0.095 37.805 38.000 -0.168 0.000 1.064 208 I HN 0.151 nan 8.210 nan 0.000 0.410 209 L N 0.533 121.583 121.223 -0.287 0.000 2.081 209 L HA -0.237 3.735 4.340 -0.613 0.000 0.212 209 L C 2.554 179.386 176.870 -0.063 0.000 1.080 209 L CA 1.786 56.626 54.840 0.000 0.000 0.754 209 L CB -1.487 40.454 42.059 -0.196 0.000 0.893 209 L HN 0.300 nan 8.230 nan 0.000 0.433 210 E N -0.305 119.774 120.200 -0.203 0.000 2.118 210 E HA -0.176 3.806 4.350 -0.613 0.000 0.195 210 E C 2.416 178.808 176.600 -0.346 0.000 0.992 210 E CA 0.872 57.120 56.400 -0.253 0.000 0.804 210 E CB -0.154 29.449 29.700 -0.161 0.000 0.741 210 E HN 0.455 nan 8.360 nan 0.000 0.458 211 L N -0.390 120.614 121.223 -0.365 0.000 2.156 211 L HA -0.162 3.811 4.340 -0.613 0.000 0.208 211 L C 2.273 178.862 176.870 -0.468 0.000 1.095 211 L CA 0.704 55.237 54.840 -0.512 0.000 0.770 211 L CB -0.354 41.436 42.059 -0.448 0.000 0.914 211 L HN 0.126 nan 8.230 nan 0.000 0.439 212 Y N -0.382 119.778 120.300 -0.232 0.000 2.274 212 Y HA -0.195 3.987 4.550 -0.613 0.000 0.290 212 Y C 2.798 178.620 175.900 -0.129 0.000 1.145 212 Y CA 1.033 59.085 58.100 -0.080 0.000 1.203 212 Y CB -0.363 38.134 38.460 0.061 0.000 0.984 212 Y HN 0.042 nan 8.280 nan 0.000 0.533 213 R N 0.566 120.899 120.500 -0.278 0.000 2.057 213 R HA -0.148 3.824 4.340 -0.613 0.000 0.229 213 R C 2.309 178.361 176.300 -0.414 0.000 1.136 213 R CA 1.341 57.011 56.100 -0.717 0.000 0.952 213 R CB -0.309 29.254 30.300 -1.228 0.000 0.848 213 R HN 0.255 nan 8.270 nan 0.000 0.430 214 K N -0.324 119.795 120.400 -0.469 0.000 2.286 214 K HA -0.183 3.769 4.320 -0.613 0.000 0.203 214 K C 0.522 176.927 176.600 -0.324 0.000 1.045 214 K CA 1.591 57.592 56.287 -0.477 0.000 0.935 214 K CB 0.042 32.112 32.500 -0.717 0.000 0.737 214 K HN 0.365 nan 8.250 nan 0.000 0.460 215 Y N -0.714 119.557 120.300 -0.048 0.000 2.682 215 Y HA 0.292 4.474 4.550 -0.613 0.000 0.251 215 Y C -0.183 175.738 175.900 0.035 0.000 1.172 215 Y CA -0.930 57.160 58.100 -0.017 0.000 1.186 215 Y CB 0.728 39.166 38.460 -0.037 0.000 1.216 215 Y HN -0.068 nan 8.280 nan 0.000 0.540 216 R N 0.741 121.338 120.500 0.162 0.000 3.322 216 R HA -0.202 3.771 4.340 -0.613 0.000 0.253 216 R C 0.218 176.655 176.300 0.227 0.000 0.987 216 R CA 0.195 56.422 56.100 0.211 0.000 0.666 216 R CB -1.280 29.119 30.300 0.164 0.000 1.072 216 R HN 0.329 nan 8.270 nan 0.000 0.447 217 V N -0.015 120.055 119.914 0.261 0.000 2.446 217 V HA -0.199 3.553 4.120 -0.613 0.000 0.244 217 V C 1.996 178.169 176.094 0.132 0.000 1.039 217 V CA 1.576 64.005 62.300 0.215 0.000 1.045 217 V CB -0.198 31.820 31.823 0.324 0.000 0.681 217 V HN 0.328 nan 8.190 nan 0.000 0.459 218 L N 0.078 121.374 121.223 0.121 0.000 2.079 218 L HA -0.168 3.805 4.340 -0.613 0.000 0.210 218 L C 2.312 179.221 176.870 0.065 0.000 1.081 218 L CA 1.695 56.469 54.840 -0.109 0.000 0.752 218 L CB -1.074 40.749 42.059 -0.392 0.000 0.896 218 L HN 0.337 nan 8.230 nan 0.000 0.433 219 E N -0.941 119.442 120.200 0.304 0.000 2.396 219 E HA -0.189 3.793 4.350 -0.613 0.000 0.200 219 E C 2.036 178.721 176.600 0.142 0.000 1.023 219 E CA 0.723 57.293 56.400 0.283 0.000 0.857 219 E CB 0.048 29.903 29.700 0.258 0.000 0.775 219 E HN 0.471 nan 8.360 nan 0.000 0.525 220 E N -1.139 119.120 120.200 0.098 0.000 2.330 220 E HA 0.018 4.001 4.350 -0.613 0.000 0.200 220 E C 1.287 177.910 176.600 0.037 0.000 0.922 220 E CA 0.063 56.501 56.400 0.065 0.000 0.935 220 E CB 0.377 30.115 29.700 0.063 0.000 0.917 220 E HN 0.150 nan 8.360 nan 0.000 0.491 221 I N 1.073 121.644 120.570 0.002 0.000 2.296 221 I HA -0.043 3.759 4.170 -0.613 0.000 0.242 221 I C 1.102 177.195 176.117 -0.039 0.000 1.087 221 I CA 0.778 62.067 61.300 -0.018 0.000 1.393 221 I CB 0.166 38.133 38.000 -0.056 0.000 1.093 221 I HN -0.033 nan 8.210 nan 0.000 0.421 222 I N 1.310 121.799 120.570 -0.135 0.000 2.322 222 I HA 0.023 3.825 4.170 -0.613 0.000 0.292 222 I C 1.493 177.601 176.117 -0.013 0.000 1.060 222 I CA -0.138 61.050 61.300 -0.187 0.000 1.309 222 I CB 1.266 38.985 38.000 -0.469 0.000 1.415 222 I HN 0.125 nan 8.210 nan 0.000 0.492 223 E N 5.383 125.608 120.200 0.042 0.000 2.026 223 E HA -0.193 3.789 4.350 -0.613 0.000 0.206 223 E C 1.868 178.508 176.600 0.067 0.000 1.028 223 E CA 2.016 58.465 56.400 0.081 0.000 0.845 223 E CB -0.315 29.469 29.700 0.141 0.000 0.772 223 E HN 0.704 nan 8.360 nan 0.000 0.462 224 G N -0.653 108.192 108.800 0.075 0.000 3.234 224 G HA2 0.000 3.592 3.960 -0.613 0.000 0.221 224 G HA3 0.000 3.592 3.960 -0.613 0.000 0.221 224 G C 0.081 174.993 174.900 0.020 0.000 1.229 224 G CA -0.326 44.797 45.100 0.040 0.000 0.909 224 G HN 0.150 nan 8.290 nan 0.000 0.510 225 F N 0.074 119.949 119.950 -0.124 0.000 2.370 225 F HA 0.689 4.848 4.527 -0.612 0.000 0.324 225 F C 0.002 175.714 175.800 -0.147 0.000 1.116 225 F CA -0.892 56.993 58.000 -0.192 0.000 1.123 225 F CB 1.746 40.578 39.000 -0.280 0.000 1.238 225 F HN 0.087 nan 8.300 nan 0.000 0.536 226 Q N 2.799 121.691 119.800 -1.514 0.000 2.599 226 Q HA 0.173 4.145 4.340 -0.613 0.000 0.248 226 Q C -2.038 173.279 176.000 -1.138 0.000 0.964 226 Q CA -0.392 54.881 55.803 -0.883 0.000 1.011 226 Q CB 0.511 29.017 28.738 -0.387 0.000 1.592 226 Q HN 0.666 nan 8.270 nan 0.000 0.443 227 W N 2.634 123.587 121.300 -0.578 0.000 2.216 227 W HA 0.446 4.738 4.660 -0.613 0.000 0.326 227 W C 0.612 177.023 176.519 -0.179 0.000 1.319 227 W CA 0.400 57.574 57.345 -0.285 0.000 1.213 227 W CB 0.656 30.102 29.460 -0.023 0.000 1.171 227 W HN 0.626 nan 8.180 nan 0.000 0.557 228 N N 1.261 120.031 118.700 0.117 0.000 2.260 228 N HA 0.101 4.473 4.740 -0.613 0.000 0.293 228 N C 0.525 176.118 175.510 0.138 0.000 1.058 228 N CA -0.485 52.607 53.050 0.071 0.000 0.824 228 N CB 1.644 40.120 38.487 -0.018 0.000 1.551 228 N HN 0.360 nan 8.380 nan 0.000 0.475 229 E N 2.689 122.945 120.200 0.094 0.000 2.130 229 E HA -0.261 3.721 4.350 -0.613 0.000 0.196 229 E C 1.347 177.992 176.600 0.075 0.000 0.998 229 E CA 1.869 58.316 56.400 0.078 0.000 0.806 229 E CB 0.037 29.753 29.700 0.027 0.000 0.738 229 E HN 0.720 nan 8.360 nan 0.000 0.459 230 K N -0.275 120.160 120.400 0.058 0.000 2.020 230 K HA -0.169 3.784 4.320 -0.613 0.000 0.212 230 K C 1.928 178.581 176.600 0.088 0.000 1.050 230 K CA 2.132 58.451 56.287 0.055 0.000 0.929 230 K CB -0.441 32.081 32.500 0.037 0.000 0.714 230 K HN 0.088 nan 8.250 nan 0.000 0.443 231 V N 1.504 121.482 119.914 0.105 0.000 2.332 231 V HA -0.255 3.498 4.120 -0.613 0.000 0.248 231 V C 2.376 178.611 176.094 0.237 0.000 1.055 231 V CA 1.815 64.199 62.300 0.140 0.000 1.038 231 V CB -0.853 31.033 31.823 0.105 0.000 0.651 231 V HN 0.431 nan 8.190 nan 0.000 0.450 232 L N 1.443 122.846 121.223 0.299 0.000 1.944 232 L HA -0.274 3.698 4.340 -0.613 0.000 0.218 232 L C 2.722 179.763 176.870 0.286 0.000 1.075 232 L CA 2.665 57.721 54.840 0.360 0.000 0.767 232 L CB -1.010 41.189 42.059 0.233 0.000 0.890 232 L HN 0.593 nan 8.230 nan 0.000 0.434 233 Q N -1.205 118.666 119.800 0.119 0.000 2.364 233 Q HA -0.229 3.743 4.340 -0.613 0.000 0.207 233 Q C 1.928 178.026 176.000 0.163 0.000 0.970 233 Q CA 1.342 57.192 55.803 0.077 0.000 0.888 233 Q CB -0.413 28.313 28.738 -0.021 0.000 0.951 233 Q HN 0.339 nan 8.270 nan 0.000 0.469 234 K N 1.347 121.841 120.400 0.158 0.000 2.217 234 K HA 0.038 3.990 4.320 -0.613 0.000 0.202 234 K C 1.663 178.347 176.600 0.140 0.000 1.051 234 K CA 0.801 57.162 56.287 0.122 0.000 0.952 234 K CB -0.066 32.493 32.500 0.099 0.000 0.736 234 K HN 0.289 nan 8.250 nan 0.000 0.453 235 L N -0.893 120.482 121.223 0.254 0.000 2.023 235 L HA -0.144 3.828 4.340 -0.613 0.000 0.205 235 L C 1.903 178.969 176.870 0.326 0.000 1.073 235 L CA 1.178 56.194 54.840 0.294 0.000 0.745 235 L CB -0.591 41.751 42.059 0.471 0.000 0.900 235 L HN 0.126 nan 8.230 nan 0.000 0.435 236 Y N 0.305 120.710 120.300 0.175 0.000 2.207 236 Y HA -0.264 3.919 4.550 -0.612 0.000 0.287 236 Y C 2.642 178.604 175.900 0.105 0.000 1.156 236 Y CA 1.002 59.189 58.100 0.146 0.000 1.182 236 Y CB -0.989 37.522 38.460 0.086 0.000 0.979 236 Y HN 0.160 nan 8.280 nan 0.000 0.521 237 A N -0.218 122.740 122.820 0.230 0.000 1.883 237 A HA -0.203 3.749 4.320 -0.613 0.000 0.217 237 A C 2.209 179.837 177.584 0.075 0.000 1.186 237 A CA 1.793 53.904 52.037 0.123 0.000 0.624 237 A CB -1.083 17.970 19.000 0.088 0.000 0.822 237 A HN 0.409 nan 8.150 nan 0.000 0.444 238 L N -0.270 120.956 121.223 0.004 0.000 2.201 238 L HA -0.048 3.924 4.340 -0.613 0.000 0.212 238 L C 2.296 179.180 176.870 0.024 0.000 1.105 238 L CA 2.032 56.813 54.840 -0.098 0.000 0.775 238 L CB -0.697 41.088 42.059 -0.457 0.000 0.913 238 L HN 0.457 nan 8.230 nan 0.000 0.440 239 R N -0.280 120.313 120.500 0.155 0.000 2.083 239 R HA -0.185 3.788 4.340 -0.613 0.000 0.237 239 R C 2.251 178.636 176.300 0.141 0.000 1.137 239 R CA 1.819 58.063 56.100 0.240 0.000 0.951 239 R CB -0.095 30.291 30.300 0.143 0.000 0.851 239 R HN 0.387 nan 8.270 nan 0.000 0.434 240 K N -0.183 120.288 120.400 0.118 0.000 2.032 240 K HA -0.144 3.808 4.320 -0.613 0.000 0.209 240 K C 2.094 178.779 176.600 0.142 0.000 1.048 240 K CA 1.816 58.163 56.287 0.100 0.000 0.927 240 K CB -0.271 32.268 32.500 0.064 0.000 0.712 240 K HN 0.065 nan 8.250 nan 0.000 0.441 241 V N 1.478 121.481 119.914 0.149 0.000 2.214 241 V HA -0.257 3.495 4.120 -0.613 0.000 0.245 241 V C 2.443 178.703 176.094 0.277 0.000 1.047 241 V CA 1.758 64.188 62.300 0.217 0.000 0.998 241 V CB -0.636 31.291 31.823 0.173 0.000 0.633 241 V HN 0.066 nan 8.190 nan 0.000 0.446 242 V N 0.620 120.662 119.914 0.212 0.000 2.311 242 V HA -0.374 3.378 4.120 -0.613 0.000 0.256 242 V C 2.269 178.348 176.094 -0.025 0.000 1.077 242 V CA 2.465 64.824 62.300 0.099 0.000 1.067 242 V CB -0.895 30.949 31.823 0.036 0.000 0.659 242 V HN 0.617 nan 8.190 nan 0.000 0.451 243 D N -1.620 118.824 120.400 0.073 0.000 2.081 243 D HA -0.200 4.073 4.640 -0.613 0.000 0.194 243 D C 1.669 178.100 176.300 0.218 0.000 0.986 243 D CA 1.528 55.585 54.000 0.095 0.000 0.837 243 D CB -0.457 40.417 40.800 0.123 0.000 0.985 243 D HN 0.544 nan 8.370 nan 0.000 0.448 244 W N 1.689 123.036 121.300 0.078 0.000 2.332 244 W HA -0.203 4.089 4.660 -0.613 0.000 0.321 244 W C 2.571 179.179 176.519 0.148 0.000 1.219 244 W CA 1.616 59.016 57.345 0.092 0.000 1.277 244 W CB -0.986 28.522 29.460 0.080 0.000 1.161 244 W HN 0.204 nan 8.180 nan 0.000 0.476 245 H N 0.095 119.328 119.070 0.271 0.000 2.292 245 H HA -0.268 3.920 4.556 -0.613 0.000 0.292 245 H C 1.997 177.424 175.328 0.164 0.000 1.100 245 H CA 2.751 58.922 56.048 0.204 0.000 1.238 245 H CB -0.893 29.055 29.762 0.311 0.000 1.355 245 H HN 0.146 nan 8.280 nan 0.000 0.484 246 A N 1.191 124.258 122.820 0.413 0.000 1.948 246 A HA -0.167 3.785 4.320 -0.613 0.000 0.220 246 A C 3.003 180.662 177.584 0.126 0.000 1.177 246 A CA 1.891 54.093 52.037 0.275 0.000 0.636 246 A CB -0.867 18.166 19.000 0.056 0.000 0.815 246 A HN 0.484 nan 8.150 nan 0.000 0.449 247 L N -0.981 120.263 121.223 0.035 0.000 2.023 247 L HA -0.123 3.849 4.340 -0.613 0.000 0.205 247 L C 2.568 179.363 176.870 -0.126 0.000 1.073 247 L CA 1.262 56.066 54.840 -0.061 0.000 0.745 247 L CB -0.915 41.067 42.059 -0.128 0.000 0.900 247 L HN 0.315 nan 8.230 nan 0.000 0.435 248 E N 0.672 120.727 120.200 -0.242 0.000 2.012 248 E HA -0.120 3.862 4.350 -0.613 0.000 0.192 248 E C 1.783 178.359 176.600 -0.040 0.000 0.977 248 E CA 0.903 57.150 56.400 -0.254 0.000 0.832 248 E CB -0.765 28.642 29.700 -0.489 0.000 0.790 248 E HN 0.364 nan 8.360 nan 0.000 0.466 249 F N 3.469 123.239 119.950 -0.301 0.000 2.712 249 F HA -0.079 4.080 4.527 -0.613 0.000 0.297 249 F C 1.733 177.500 175.800 -0.054 0.000 1.278 249 F CA -0.205 57.648 58.000 -0.245 0.000 1.441 249 F CB -0.075 38.601 39.000 -0.540 0.000 1.063 249 F HN 0.015 nan 8.300 nan 0.000 0.511 250 S N -0.971 114.781 115.700 0.085 0.000 2.420 250 S HA -0.252 3.850 4.470 -0.613 0.000 0.237 250 S C 1.779 176.369 174.600 -0.016 0.000 1.023 250 S CA 1.228 59.465 58.200 0.062 0.000 0.991 250 S CB -0.275 62.946 63.200 0.036 0.000 0.792 250 S HN 0.516 nan 8.310 nan 0.000 0.488 251 E N 2.372 122.524 120.200 -0.080 0.000 2.086 251 E HA -0.195 3.787 4.350 -0.613 0.000 0.205 251 E C 1.070 177.549 176.600 -0.201 0.000 1.027 251 E CA 1.703 58.013 56.400 -0.149 0.000 0.830 251 E CB -0.589 28.982 29.700 -0.214 0.000 0.751 251 E HN 0.932 nan 8.360 nan 0.000 0.456 252 E N 1.597 121.594 120.200 -0.337 0.000 2.224 252 E HA 0.220 4.203 4.350 -0.613 0.000 0.265 252 E C 0.035 176.532 176.600 -0.171 0.000 0.878 252 E CA -0.655 55.571 56.400 -0.290 0.000 0.759 252 E CB 2.022 31.467 29.700 -0.425 0.000 1.164 252 E HN 0.090 nan 8.360 nan 0.000 0.414 253 R N 4.227 124.658 120.500 -0.115 0.000 3.149 253 R HA 0.763 4.736 4.340 -0.613 0.000 0.213 253 R C 0.237 176.343 176.300 -0.323 0.000 1.639 253 R CA -0.796 55.241 56.100 -0.105 0.000 0.930 253 R CB 0.645 31.000 30.300 0.091 0.000 2.313 253 R HN 0.608 nan 8.270 nan 0.000 0.533 254 I N -0.824 119.516 120.570 -0.383 0.000 2.450 254 I HA 0.021 3.824 4.170 -0.613 0.000 0.311 254 I C -1.797 174.208 176.117 -0.186 0.000 2.135 254 I CA -0.585 60.445 61.300 -0.451 0.000 0.919 254 I CB 2.378 39.904 38.000 -0.789 0.000 1.590 254 I HN 0.547 nan 8.210 nan 0.000 0.660 255 D N 4.755 125.278 120.400 0.206 0.000 2.541 255 D HA 0.153 4.425 4.640 -0.613 0.000 0.231 255 D C 0.591 177.144 176.300 0.423 0.000 1.163 255 D CA 0.435 54.703 54.000 0.446 0.000 1.077 255 D CB -0.224 41.006 40.800 0.717 0.000 1.110 255 D HN 0.325 nan 8.370 nan 0.000 0.499 256 Y N 0.850 121.298 120.300 0.245 0.000 2.173 256 Y HA -0.280 3.902 4.550 -0.613 0.000 0.282 256 Y C 2.622 178.745 175.900 0.373 0.000 1.192 256 Y CA 1.453 59.708 58.100 0.258 0.000 1.176 256 Y CB -0.631 37.963 38.460 0.224 0.000 0.969 256 Y HN 0.398 nan 8.280 nan 0.000 0.519 257 G N -0.664 108.395 108.800 0.432 0.000 2.556 257 G HA2 -0.325 3.267 3.960 -0.613 0.000 0.220 257 G HA3 -0.325 3.267 3.960 -0.613 0.000 0.220 257 G C 1.241 176.290 174.900 0.248 0.000 1.156 257 G CA 1.296 46.532 45.100 0.227 0.000 0.766 257 G HN 0.578 nan 8.290 nan 0.000 0.583 258 W N -0.250 121.176 121.300 0.210 0.000 2.392 258 W HA 0.074 4.366 4.660 -0.613 0.000 0.279 258 W C 2.403 179.067 176.519 0.241 0.000 1.225 258 W CA -0.020 57.428 57.345 0.170 0.000 1.233 258 W CB -0.384 29.140 29.460 0.107 0.000 1.122 258 W HN 0.126 nan 8.180 nan 0.000 0.561 259 L N -0.781 120.732 121.223 0.484 0.000 2.042 259 L HA -0.240 3.732 4.340 -0.613 0.000 0.210 259 L C 1.990 179.013 176.870 0.255 0.000 1.076 259 L CA 1.801 56.828 54.840 0.311 0.000 0.749 259 L CB -1.534 40.647 42.059 0.204 0.000 0.893 259 L HN 0.063 nan 8.230 nan 0.000 0.432 260 Y N -1.556 118.916 120.300 0.286 0.000 2.145 260 Y HA -0.281 3.901 4.550 -0.612 0.000 0.286 260 Y C 2.382 178.423 175.900 0.235 0.000 1.145 260 Y CA 1.656 59.912 58.100 0.260 0.000 1.148 260 Y CB -0.623 38.035 38.460 0.330 0.000 0.981 260 Y HN 0.155 nan 8.280 nan 0.000 0.507 261 L N 0.009 121.503 121.223 0.452 0.000 2.013 261 L HA -0.240 3.733 4.340 -0.613 0.000 0.212 261 L C 2.082 179.063 176.870 0.185 0.000 1.073 261 L CA 1.614 56.622 54.840 0.280 0.000 0.753 261 L CB -1.053 41.144 42.059 0.230 0.000 0.890 261 L HN 0.258 nan 8.230 nan 0.000 0.432 262 L N -0.950 120.401 121.223 0.213 0.000 1.990 262 L HA -0.310 3.662 4.340 -0.613 0.000 0.213 262 L C 2.526 179.469 176.870 0.123 0.000 1.072 262 L CA 2.066 56.990 54.840 0.140 0.000 0.755 262 L CB -0.545 41.628 42.059 0.189 0.000 0.889 262 L HN 0.295 nan 8.230 nan 0.000 0.432 263 I N -0.673 119.973 120.570 0.126 0.000 2.194 263 I HA -0.347 3.456 4.170 -0.613 0.000 0.246 263 I C 2.399 178.566 176.117 0.084 0.000 1.093 263 I CA 1.344 62.703 61.300 0.099 0.000 1.355 263 I CB -0.339 37.706 38.000 0.075 0.000 1.046 263 I HN 0.207 nan 8.210 nan 0.000 0.413 264 L N 0.157 121.423 121.223 0.071 0.000 2.027 264 L HA -0.190 3.783 4.340 -0.613 0.000 0.206 264 L C 2.369 179.252 176.870 0.021 0.000 1.074 264 L CA 1.381 56.227 54.840 0.010 0.000 0.745 264 L CB -0.550 41.439 42.059 -0.117 0.000 0.898 264 L HN 0.171 nan 8.230 nan 0.000 0.433 265 I N -1.219 119.346 120.570 -0.009 0.000 2.454 265 I HA -0.159 3.643 4.170 -0.613 0.000 0.254 265 I C 1.632 177.799 176.117 0.083 0.000 1.156 265 I CA 0.553 61.838 61.300 -0.025 0.000 1.433 265 I CB -1.466 36.455 38.000 -0.131 0.000 1.082 265 I HN 0.178 nan 8.210 nan 0.000 0.432 266 S N 1.822 117.592 115.700 0.117 0.000 2.553 266 S HA -0.135 3.968 4.470 -0.613 0.000 0.271 266 S C 0.733 175.390 174.600 0.095 0.000 1.362 266 S CA 0.306 58.594 58.200 0.147 0.000 1.010 266 S CB -0.211 63.056 63.200 0.112 0.000 0.865 266 S HN 0.602 nan 8.310 nan 0.000 0.543 267 N N -0.719 118.032 118.700 0.085 0.000 2.756 267 N HA -0.170 4.203 4.740 -0.613 0.000 0.248 267 N C -0.203 175.342 175.510 0.058 0.000 1.062 267 N CA 0.921 53.997 53.050 0.044 0.000 0.696 267 N CB -2.392 36.093 38.487 -0.002 0.000 0.946 267 N HN 0.733 nan 8.380 nan 0.000 0.548 268 L N -2.599 118.695 121.223 0.118 0.000 2.552 268 L HA -0.019 3.953 4.340 -0.613 0.000 0.315 268 L C 0.997 177.932 176.870 0.108 0.000 1.301 268 L CA 0.928 55.862 54.840 0.158 0.000 0.840 268 L CB 0.572 42.763 42.059 0.220 0.000 1.067 268 L HN 0.205 nan 8.230 nan 0.000 0.558 269 D N -0.584 119.898 120.400 0.137 0.000 3.040 269 D HA 0.006 4.278 4.640 -0.613 0.000 0.221 269 D C 0.178 176.583 176.300 0.174 0.000 1.515 269 D CA 0.220 54.289 54.000 0.115 0.000 1.379 269 D CB -0.369 40.490 40.800 0.099 0.000 0.992 269 D HN 0.561 nan 8.370 nan 0.000 0.234 270 Y N 2.474 122.829 120.300 0.092 0.000 2.518 270 Y HA 0.148 4.330 4.550 -0.613 0.000 0.337 270 Y C 0.204 176.175 175.900 0.118 0.000 1.261 270 Y CA -0.254 57.911 58.100 0.108 0.000 1.856 270 Y CB -1.319 37.235 38.460 0.156 0.000 1.798 270 Y HN 0.246 nan 8.280 nan 0.000 0.440 271 E N 3.710 124.110 120.200 0.334 0.000 2.240 271 E HA -0.347 3.635 4.350 -0.613 0.000 0.194 271 E C 0.249 176.983 176.600 0.224 0.000 1.385 271 E CA 0.826 57.377 56.400 0.251 0.000 0.686 271 E CB -0.561 29.320 29.700 0.302 0.000 1.125 271 E HN 0.836 nan 8.360 nan 0.000 0.359 272 R N -0.330 120.296 120.500 0.209 0.000 3.205 272 R HA -0.169 3.803 4.340 -0.613 0.000 0.249 272 R C 0.440 176.941 176.300 0.334 0.000 0.937 272 R CA 0.706 56.946 56.100 0.233 0.000 0.641 272 R CB -2.018 28.360 30.300 0.129 0.000 1.114 272 R HN 0.662 nan 8.270 nan 0.000 0.451 273 G N 2.198 111.191 108.800 0.321 0.000 2.471 273 G HA2 -0.282 3.310 3.960 -0.613 0.000 0.264 273 G HA3 -0.282 3.310 3.960 -0.613 0.000 0.264 273 G C 0.863 175.920 174.900 0.263 0.000 0.633 273 G CA 0.762 46.029 45.100 0.279 0.000 1.994 273 G HN 0.624 nan 8.290 nan 0.000 0.561 274 K N -0.170 120.410 120.400 0.301 0.000 2.296 274 K HA -0.138 3.814 4.320 -0.613 0.000 0.200 274 K C 2.003 178.687 176.600 0.139 0.000 1.048 274 K CA 0.766 57.207 56.287 0.258 0.000 0.966 274 K CB -0.097 32.560 32.500 0.262 0.000 0.754 274 K HN 0.540 nan 8.250 nan 0.000 0.466 275 H N 0.061 119.136 119.070 0.008 0.000 2.460 275 H HA -0.194 3.994 4.556 -0.613 0.000 0.297 275 H C 1.489 176.811 175.328 -0.010 0.000 1.103 275 H CA 1.938 57.943 56.048 -0.072 0.000 1.292 275 H CB -0.311 29.301 29.762 -0.250 0.000 1.376 275 H HN 0.306 nan 8.280 nan 0.000 0.531 276 F N 0.111 119.927 119.950 -0.223 0.000 2.149 276 F HA 0.013 4.173 4.527 -0.613 0.000 0.294 276 F C 1.754 177.463 175.800 -0.153 0.000 1.095 276 F CA 0.688 58.531 58.000 -0.263 0.000 1.276 276 F CB -0.466 38.423 39.000 -0.185 0.000 1.023 276 F HN 0.163 nan 8.300 nan 0.000 0.480 277 L N 0.693 121.836 121.223 -0.133 0.000 2.353 277 L HA -0.148 3.824 4.340 -0.613 0.000 0.220 277 L C 2.180 178.903 176.870 -0.245 0.000 1.133 277 L CA 1.277 55.989 54.840 -0.214 0.000 0.798 277 L CB -0.878 41.085 42.059 -0.159 0.000 0.922 277 L HN 0.204 nan 8.230 nan 0.000 0.445 278 E N -0.293 119.797 120.200 -0.184 0.000 2.060 278 E HA -0.144 3.839 4.350 -0.613 0.000 0.189 278 E C 1.967 178.458 176.600 -0.182 0.000 0.974 278 E CA 0.829 57.149 56.400 -0.134 0.000 0.808 278 E CB -0.022 29.666 29.700 -0.020 0.000 0.768 278 E HN 0.596 nan 8.360 nan 0.000 0.453 279 E N 0.580 120.622 120.200 -0.264 0.000 2.058 279 E HA -0.110 3.872 4.350 -0.613 0.000 0.194 279 E C 0.631 177.060 176.600 -0.285 0.000 0.997 279 E CA 0.611 56.848 56.400 -0.270 0.000 0.801 279 E CB -0.019 29.463 29.700 -0.363 0.000 0.746 279 E HN 0.119 nan 8.360 nan 0.000 0.450 280 M N 1.287 120.633 119.600 -0.424 0.000 2.246 280 M HA 0.019 4.131 4.480 -0.613 0.000 0.350 280 M C 0.193 176.415 176.300 -0.130 0.000 1.406 280 M CA 0.476 55.642 55.300 -0.223 0.000 1.089 280 M CB 0.729 33.256 32.600 -0.122 0.000 1.782 280 M HN -0.164 nan 8.290 nan 0.000 0.457 281 S N 3.054 118.725 115.700 -0.048 0.000 3.870 281 S HA 0.238 4.340 4.470 -0.613 0.000 0.198 281 S C 0.710 175.141 174.600 -0.281 0.000 1.336 281 S CA -0.501 57.624 58.200 -0.124 0.000 1.049 281 S CB -0.855 62.307 63.200 -0.064 0.000 1.412 281 S HN 0.706 nan 8.310 nan 0.000 0.448 282 A N 3.261 125.764 122.820 -0.530 0.000 2.491 282 A HA 0.400 4.352 4.320 -0.613 0.000 0.261 282 A C -1.870 175.151 177.584 -0.938 0.000 1.101 282 A CA -1.132 50.196 52.037 -1.182 0.000 0.772 282 A CB -0.124 18.285 19.000 -0.985 0.000 1.043 282 A HN 0.288 nan 8.150 nan 0.000 0.501 283 P HA 0.011 nan 4.420 nan 0.000 0.272 283 P C 1.239 178.076 177.300 -0.771 0.000 1.248 283 P CA 0.460 62.981 63.100 -0.965 0.000 0.799 283 P CB 0.451 31.276 31.700 -1.459 0.000 0.997 284 S N -0.397 114.995 115.700 -0.513 0.000 2.348 284 S HA -0.210 3.892 4.470 -0.613 0.000 0.221 284 S C 1.772 176.203 174.600 -0.282 0.000 1.033 284 S CA 1.365 59.390 58.200 -0.290 0.000 1.010 284 S CB -1.874 61.258 63.200 -0.112 0.000 0.891 284 S HN 0.712 nan 8.310 nan 0.000 0.442 285 W N 2.784 123.802 121.300 -0.470 0.000 2.331 285 W HA -0.015 4.277 4.660 -0.613 0.000 0.291 285 W C 1.519 177.747 176.519 -0.486 0.000 1.214 285 W CA 0.719 57.582 57.345 -0.804 0.000 1.228 285 W CB -1.120 27.163 29.460 -1.962 0.000 1.135 285 W HN 0.125 nan 8.180 nan 0.000 0.537 286 V N 2.294 121.881 119.914 -0.545 0.000 2.239 286 V HA -0.198 3.554 4.120 -0.613 0.000 0.242 286 V C 2.721 178.706 176.094 -0.180 0.000 1.038 286 V CA 2.152 64.240 62.300 -0.353 0.000 1.002 286 V CB -1.077 30.264 31.823 -0.804 0.000 0.641 286 V HN 0.110 nan 8.190 nan 0.000 0.449 287 R N -0.217 120.118 120.500 -0.274 0.000 2.261 287 R HA -0.177 3.796 4.340 -0.613 0.000 0.236 287 R C 2.099 178.394 176.300 -0.008 0.000 1.141 287 R CA 1.236 57.272 56.100 -0.107 0.000 1.001 287 R CB -0.177 30.027 30.300 -0.160 0.000 0.866 287 R HN 0.646 nan 8.270 nan 0.000 0.468 288 E N -0.317 119.856 120.200 -0.045 0.000 2.052 288 E HA -0.025 3.958 4.350 -0.613 0.000 0.192 288 E C 1.659 178.273 176.600 0.024 0.000 0.958 288 E CA 0.927 57.318 56.400 -0.015 0.000 0.835 288 E CB 0.142 29.823 29.700 -0.032 0.000 0.811 288 E HN 0.128 nan 8.360 nan 0.000 0.462 289 T N 1.259 115.841 114.554 0.048 0.000 2.969 289 T HA -0.199 3.783 4.350 -0.613 0.000 0.271 289 T C 1.391 176.193 174.700 0.169 0.000 1.127 289 T CA 1.070 63.234 62.100 0.106 0.000 1.102 289 T CB -0.339 68.607 68.868 0.129 0.000 0.855 289 T HN 0.216 nan 8.240 nan 0.000 0.536 290 Y N 2.112 122.408 120.300 -0.006 0.000 2.176 290 Y HA 0.028 4.210 4.550 -0.613 0.000 0.291 290 Y C 2.065 177.903 175.900 -0.103 0.000 1.122 290 Y CA 0.814 58.903 58.100 -0.018 0.000 1.128 290 Y CB -0.342 38.111 38.460 -0.012 0.000 1.005 290 Y HN 0.061 nan 8.280 nan 0.000 0.509 291 K N -0.867 119.338 120.400 -0.324 0.000 2.103 291 K HA -0.226 3.726 4.320 -0.613 0.000 0.207 291 K C 1.980 177.927 176.600 -1.088 0.000 1.048 291 K CA 1.763 57.650 56.287 -0.667 0.000 0.930 291 K CB -0.658 31.612 32.500 -0.384 0.000 0.716 291 K HN 0.284 nan 8.250 nan 0.000 0.444 292 F N 2.036 121.570 119.950 -0.694 0.000 2.494 292 F HA -0.123 4.036 4.527 -0.613 0.000 0.298 292 F C 2.121 177.706 175.800 -0.357 0.000 1.106 292 F CA 0.709 58.389 58.000 -0.534 0.000 1.452 292 F CB -0.044 38.832 39.000 -0.207 0.000 1.085 292 F HN 0.009 nan 8.300 nan 0.000 0.569 293 M N 0.800 120.212 119.600 -0.313 0.000 2.064 293 M HA -0.207 3.905 4.480 -0.613 0.000 0.260 293 M C 1.839 178.010 176.300 -0.216 0.000 1.073 293 M CA 1.974 57.158 55.300 -0.193 0.000 1.124 293 M CB -0.648 31.910 32.600 -0.070 0.000 1.326 293 M HN 0.124 nan 8.290 nan 0.000 0.410 294 K N -0.150 120.121 120.400 -0.214 0.000 2.057 294 K HA -0.121 3.831 4.320 -0.613 0.000 0.207 294 K C 1.918 178.638 176.600 0.199 0.000 1.049 294 K CA 1.930 58.242 56.287 0.041 0.000 0.931 294 K CB -0.566 32.057 32.500 0.206 0.000 0.714 294 K HN 0.452 nan 8.250 nan 0.000 0.440 295 F N 0.770 120.583 119.950 -0.228 0.000 2.293 295 F HA 0.020 4.180 4.527 -0.613 0.000 0.297 295 F C 1.949 177.530 175.800 -0.365 0.000 1.089 295 F CA 0.124 57.978 58.000 -0.244 0.000 1.377 295 F CB 0.074 38.959 39.000 -0.191 0.000 1.051 295 F HN -0.101 nan 8.300 nan 0.000 0.511 296 K N 0.080 120.178 120.400 -0.504 0.000 2.491 296 K HA 0.198 4.150 4.320 -0.613 0.000 0.211 296 K C 1.591 177.991 176.600 -0.332 0.000 1.210 296 K CA -0.015 55.936 56.287 -0.560 0.000 1.003 296 K CB -0.003 31.811 32.500 -1.144 0.000 1.009 296 K HN 0.249 nan 8.250 nan 0.000 0.577 297 L N 0.775 121.833 121.223 -0.276 0.000 2.089 297 L HA -0.179 3.794 4.340 -0.613 0.000 0.213 297 L C 1.695 178.538 176.870 -0.046 0.000 1.079 297 L CA 2.152 56.936 54.840 -0.094 0.000 0.758 297 L CB -0.319 41.710 42.059 -0.051 0.000 0.891 297 L HN 0.232 nan 8.230 nan 0.000 0.433 298 G N -1.845 106.923 108.800 -0.054 0.000 2.447 298 G HA2 -0.124 3.468 3.960 -0.613 0.000 0.211 298 G HA3 -0.124 3.468 3.960 -0.613 0.000 0.211 298 G C 1.482 176.374 174.900 -0.012 0.000 1.184 298 G CA 0.558 45.645 45.100 -0.021 0.000 0.813 298 G HN 0.417 nan 8.290 nan 0.000 0.540 299 S N 0.645 116.330 115.700 -0.024 0.000 2.343 299 S HA -0.089 4.014 4.470 -0.613 0.000 0.219 299 S C 2.274 176.892 174.600 0.030 0.000 1.033 299 S CA 0.983 59.185 58.200 0.003 0.000 1.014 299 S CB -0.447 62.755 63.200 0.003 0.000 0.915 299 S HN 0.139 nan 8.310 nan 0.000 0.435 300 L N 1.838 123.080 121.223 0.031 0.000 1.991 300 L HA -0.247 3.725 4.340 -0.613 0.000 0.221 300 L C 2.228 179.149 176.870 0.084 0.000 1.079 300 L CA 1.873 56.769 54.840 0.093 0.000 0.778 300 L CB -0.683 41.452 42.059 0.126 0.000 0.893 300 L HN 0.262 nan 8.230 nan 0.000 0.437 301 K N -1.172 119.262 120.400 0.057 0.000 1.985 301 K HA -0.192 3.760 4.320 -0.613 0.000 0.210 301 K C 2.002 178.628 176.600 0.043 0.000 1.047 301 K CA 1.581 57.900 56.287 0.052 0.000 0.932 301 K CB -0.281 32.242 32.500 0.039 0.000 0.716 301 K HN 0.161 nan 8.250 nan 0.000 0.439 302 E N 1.241 121.459 120.200 0.031 0.000 2.058 302 E HA -0.181 3.801 4.350 -0.613 0.000 0.194 302 E C 1.685 178.300 176.600 0.026 0.000 0.997 302 E CA 1.482 57.896 56.400 0.023 0.000 0.801 302 E CB -0.082 29.627 29.700 0.014 0.000 0.746 302 E HN 0.345 nan 8.360 nan 0.000 0.450 303 E N -0.080 120.143 120.200 0.037 0.000 2.427 303 E HA -0.048 3.935 4.350 -0.613 0.000 0.196 303 E C 1.908 178.537 176.600 0.049 0.000 1.028 303 E CA 0.071 56.495 56.400 0.040 0.000 0.864 303 E CB 0.011 29.749 29.700 0.062 0.000 0.813 303 E HN 0.229 nan 8.360 nan 0.000 0.514 304 L N 0.943 122.204 121.223 0.064 0.000 2.240 304 L HA -0.053 3.919 4.340 -0.613 0.000 0.211 304 L C 2.063 178.962 176.870 0.048 0.000 1.106 304 L CA 0.767 55.654 54.840 0.079 0.000 0.793 304 L CB 0.112 42.227 42.059 0.092 0.000 0.927 304 L HN -0.068 nan 8.230 nan 0.000 0.446 305 K N 0.273 120.691 120.400 0.029 0.000 2.520 305 K HA -0.147 3.805 4.320 -0.613 0.000 0.197 305 K C 1.418 178.017 176.600 -0.002 0.000 1.043 305 K CA 0.975 57.271 56.287 0.016 0.000 0.944 305 K CB 0.164 32.670 32.500 0.011 0.000 0.770 305 K HN 0.414 nan 8.250 nan 0.000 0.480 306 K N -1.050 119.338 120.400 -0.021 0.000 2.367 306 K HA 0.208 4.161 4.320 -0.613 0.000 0.194 306 K C 0.250 176.809 176.600 -0.069 0.000 1.027 306 K CA -0.043 56.212 56.287 -0.054 0.000 1.075 306 K CB 0.669 33.115 32.500 -0.091 0.000 0.845 306 K HN -0.051 nan 8.250 nan 0.000 0.529 307 A N 2.204 125.003 122.820 -0.035 0.000 2.440 307 A HA 0.129 4.081 4.320 -0.613 0.000 0.251 307 A C 0.972 178.563 177.584 0.012 0.000 1.089 307 A CA -0.186 51.844 52.037 -0.012 0.000 0.779 307 A CB 0.798 19.837 19.000 0.066 0.000 1.022 307 A HN 0.150 nan 8.150 nan 0.000 0.492 308 K N 1.280 121.689 120.400 0.014 0.000 2.102 308 K HA 0.219 4.171 4.320 -0.613 0.000 0.206 308 K C 0.801 177.428 176.600 0.045 0.000 1.031 308 K CA 1.900 58.200 56.287 0.022 0.000 0.962 308 K CB 0.041 32.550 32.500 0.015 0.000 0.811 308 K HN 0.867 nan 8.250 nan 0.000 0.453 309 E N -2.459 117.782 120.200 0.069 0.000 1.869 309 E HA 0.206 4.188 4.350 -0.613 0.000 0.121 309 E C -0.339 176.337 176.600 0.127 0.000 1.708 309 E CA -0.124 56.322 56.400 0.078 0.000 1.029 309 E CB 0.249 29.976 29.700 0.046 0.000 1.888 309 E HN 0.042 nan 8.360 nan 0.000 0.649 310 N N -0.322 118.436 118.700 0.098 0.000 2.560 310 N HA -0.301 4.071 4.740 -0.613 0.000 0.224 310 N C 1.039 176.646 175.510 0.161 0.000 0.871 310 N CA 2.186 55.303 53.050 0.111 0.000 1.381 310 N CB -0.739 37.819 38.487 0.117 0.000 1.020 310 N HN 0.328 nan 8.380 nan 0.000 0.688 311 Y N 1.574 121.915 120.300 0.069 0.000 2.502 311 Y HA 0.015 4.197 4.550 -0.613 0.000 0.295 311 Y C 2.231 178.221 175.900 0.151 0.000 1.193 311 Y CA 0.491 58.657 58.100 0.110 0.000 1.295 311 Y CB 0.010 38.513 38.460 0.073 0.000 1.059 311 Y HN 0.205 nan 8.280 nan 0.000 0.514 312 E N -0.320 120.005 120.200 0.208 0.000 2.158 312 E HA -0.103 3.880 4.350 -0.613 0.000 0.191 312 E C 1.808 178.508 176.600 0.167 0.000 0.982 312 E CA 1.192 57.713 56.400 0.202 0.000 0.823 312 E CB -0.188 29.573 29.700 0.101 0.000 0.766 312 E HN 0.299 nan 8.360 nan 0.000 0.468 313 V N 0.585 120.543 119.914 0.074 0.000 2.490 313 V HA -0.220 3.533 4.120 -0.613 0.000 0.250 313 V C 2.061 178.173 176.094 0.030 0.000 1.061 313 V CA 1.641 63.957 62.300 0.027 0.000 1.064 313 V CB -0.854 30.974 31.823 0.008 0.000 0.670 313 V HN 0.252 nan 8.190 nan 0.000 0.461 314 Y N 0.196 120.439 120.300 -0.094 0.000 2.519 314 Y HA 0.064 4.247 4.550 -0.613 0.000 0.287 314 Y C 2.518 178.430 175.900 0.021 0.000 1.128 314 Y CA 0.693 58.731 58.100 -0.103 0.000 1.282 314 Y CB 0.121 38.406 38.460 -0.291 0.000 1.027 314 Y HN 0.084 nan 8.280 nan 0.000 0.551 315 R N -0.371 120.238 120.500 0.181 0.000 2.210 315 R HA 0.013 3.986 4.340 -0.613 0.000 0.203 315 R C 2.107 178.488 176.300 0.135 0.000 1.010 315 R CA 0.413 56.619 56.100 0.177 0.000 1.008 315 R CB -0.899 29.531 30.300 0.217 0.000 0.923 315 R HN 0.392 nan 8.270 nan 0.000 0.469 316 L N 1.144 122.484 121.223 0.196 0.000 2.450 316 L HA -0.052 3.920 4.340 -0.613 0.000 0.224 316 L C 1.601 178.505 176.870 0.055 0.000 1.149 316 L CA 0.905 55.885 54.840 0.234 0.000 0.816 316 L CB -0.088 42.132 42.059 0.268 0.000 0.932 316 L HN 0.102 nan 8.230 nan 0.000 0.449 317 L N -0.792 120.412 121.223 -0.031 0.000 2.313 317 L HA -0.065 3.907 4.340 -0.613 0.000 0.214 317 L C 2.268 179.083 176.870 -0.092 0.000 1.119 317 L CA 0.295 55.079 54.840 -0.094 0.000 0.809 317 L CB -0.490 41.459 42.059 -0.184 0.000 0.933 317 L HN 0.201 nan 8.230 nan 0.000 0.449 318 K N 0.143 120.497 120.400 -0.078 0.000 2.228 318 K HA 0.001 3.953 4.320 -0.613 0.000 0.202 318 K C -0.617 175.888 176.600 -0.157 0.000 1.051 318 K CA 0.517 56.704 56.287 -0.167 0.000 0.960 318 K CB -1.201 31.222 32.500 -0.127 0.000 0.743 318 K HN 0.218 nan 8.250 nan 0.000 0.458 319 P HA -0.025 nan 4.420 nan 0.000 0.236 319 P C 1.037 178.269 177.300 -0.114 0.000 1.172 319 P CA 0.471 63.516 63.100 -0.093 0.000 0.759 319 P CB -0.092 31.576 31.700 -0.054 0.000 0.843 320 L N -1.823 119.329 121.223 -0.117 0.000 2.357 320 L HA -0.183 3.789 4.340 -0.613 0.000 0.220 320 L C 0.790 177.557 176.870 -0.172 0.000 1.123 320 L CA 1.294 56.060 54.840 -0.124 0.000 0.782 320 L CB -0.359 41.640 42.059 -0.100 0.000 0.910 320 L HN 0.231 nan 8.230 nan 0.000 0.442 321 H N -1.455 117.527 119.070 -0.147 0.000 3.059 321 H HA 0.101 4.290 4.556 -0.613 0.000 0.302 321 H C 0.931 176.134 175.328 -0.209 0.000 1.264 321 H CA -0.137 55.809 56.048 -0.169 0.000 1.615 321 H CB 0.696 30.393 29.762 -0.109 0.000 1.795 321 H HN -0.054 nan 8.280 nan 0.000 0.556 322 T N 2.094 116.545 114.554 -0.172 0.000 2.412 322 T HA -0.371 3.611 4.350 -0.613 0.000 0.228 322 T C 2.201 176.843 174.700 -0.096 0.000 1.426 322 T CA 3.562 65.585 62.100 -0.129 0.000 1.096 322 T CB -0.562 68.190 68.868 -0.194 0.000 0.834 322 T HN 0.794 nan 8.240 nan 0.000 0.439 323 S N 1.378 116.987 115.700 -0.152 0.000 2.570 323 S HA -0.320 3.782 4.470 -0.613 0.000 0.328 323 S C 1.919 176.505 174.600 -0.022 0.000 1.282 323 S CA 2.901 61.033 58.200 -0.113 0.000 1.204 323 S CB -1.682 61.467 63.200 -0.085 0.000 1.271 323 S HN 0.447 nan 8.310 nan 0.000 0.449 324 V N 3.685 123.603 119.914 0.006 0.000 2.278 324 V HA -0.229 3.524 4.120 -0.613 0.000 0.251 324 V C 2.576 178.696 176.094 0.044 0.000 1.062 324 V CA 2.286 64.623 62.300 0.061 0.000 1.038 324 V CB -1.326 30.526 31.823 0.049 0.000 0.646 324 V HN 0.701 nan 8.190 nan 0.000 0.447 325 L N -1.123 120.097 121.223 -0.004 0.000 2.263 325 L HA -0.186 3.786 4.340 -0.613 0.000 0.216 325 L C 2.125 179.011 176.870 0.027 0.000 1.111 325 L CA 1.636 56.463 54.840 -0.022 0.000 0.773 325 L CB -0.104 41.915 42.059 -0.067 0.000 0.906 325 L HN 0.240 nan 8.230 nan 0.000 0.439 326 L N -0.630 120.612 121.223 0.032 0.000 2.298 326 L HA 0.022 3.995 4.340 -0.613 0.000 0.209 326 L C 2.006 178.909 176.870 0.056 0.000 1.084 326 L CA 0.605 55.478 54.840 0.055 0.000 0.816 326 L CB -0.143 41.918 42.059 0.003 0.000 0.967 326 L HN 0.174 nan 8.230 nan 0.000 0.460 327 L N -0.475 120.780 121.223 0.053 0.000 2.610 327 L HA -0.052 3.920 4.340 -0.613 0.000 0.232 327 L C 1.713 178.621 176.870 0.064 0.000 1.149 327 L CA 0.388 55.263 54.840 0.059 0.000 0.872 327 L CB -0.357 41.750 42.059 0.080 0.000 0.992 327 L HN 0.322 nan 8.230 nan 0.000 0.447 328 L N -1.406 119.855 121.223 0.064 0.000 2.200 328 L HA -0.014 3.958 4.340 -0.613 0.000 0.200 328 L C 2.385 179.288 176.870 0.056 0.000 1.072 328 L CA 0.306 55.183 54.840 0.062 0.000 0.787 328 L CB -0.358 41.738 42.059 0.061 0.000 0.957 328 L HN 0.248 nan 8.230 nan 0.000 0.459 329 M N 0.583 120.220 119.600 0.060 0.000 2.426 329 M HA -0.150 3.962 4.480 -0.613 0.000 0.261 329 M C 1.721 178.051 176.300 0.050 0.000 1.068 329 M CA 1.326 56.662 55.300 0.060 0.000 1.066 329 M CB -1.036 31.614 32.600 0.083 0.000 1.399 329 M HN 0.254 nan 8.290 nan 0.000 0.449 330 L N 0.163 121.415 121.223 0.048 0.000 2.801 330 L HA -0.004 3.969 4.340 -0.613 0.000 0.250 330 L C -0.120 176.773 176.870 0.038 0.000 1.222 330 L CA 0.241 55.106 54.840 0.041 0.000 1.054 330 L CB -0.594 41.486 42.059 0.036 0.000 1.330 330 L HN 0.258 nan 8.230 nan 0.000 0.426 331 E N -0.493 119.730 120.200 0.037 0.000 3.079 331 E HA 0.068 4.051 4.350 -0.613 0.000 0.329 331 E C 0.381 176.999 176.600 0.029 0.000 1.166 331 E CA -0.120 56.299 56.400 0.032 0.000 0.876 331 E CB 0.563 30.283 29.700 0.034 0.000 1.479 331 E HN 0.212 nan 8.360 nan 0.000 0.384 332 E N 0.903 121.117 120.200 0.023 0.000 2.722 332 E HA -0.443 3.539 4.350 -0.613 0.000 0.245 332 E C 1.168 177.779 176.600 0.019 0.000 1.004 332 E CA 2.368 58.778 56.400 0.017 0.000 1.405 332 E CB -0.120 29.586 29.700 0.011 0.000 1.325 332 E HN 0.514 nan 8.360 nan 0.000 0.479 333 E N -0.104 120.108 120.200 0.019 0.000 2.110 333 E HA -0.248 3.734 4.350 -0.613 0.000 0.225 333 E C 1.542 178.159 176.600 0.028 0.000 1.063 333 E CA 2.004 58.417 56.400 0.021 0.000 0.906 333 E CB -0.387 29.326 29.700 0.021 0.000 0.795 333 E HN 0.295 nan 8.360 nan 0.000 0.479 334 L N -0.322 120.922 121.223 0.036 0.000 2.968 334 L HA 0.273 4.245 4.340 -0.613 0.000 0.235 334 L C 1.114 178.013 176.870 0.048 0.000 1.323 334 L CA 0.512 55.380 54.840 0.046 0.000 1.159 334 L CB 0.095 42.186 42.059 0.054 0.000 1.523 334 L HN -0.077 nan 8.230 nan 0.000 0.468 335 K N 0.669 121.094 120.400 0.040 0.000 2.054 335 K HA -0.042 3.910 4.320 -0.613 0.000 0.207 335 K C 1.802 178.432 176.600 0.050 0.000 1.031 335 K CA 0.768 57.081 56.287 0.042 0.000 0.952 335 K CB 0.043 32.559 32.500 0.026 0.000 0.775 335 K HN 0.524 nan 8.250 nan 0.000 0.447 336 E N 1.093 121.317 120.200 0.040 0.000 2.219 336 E HA -0.239 3.743 4.350 -0.613 0.000 0.198 336 E C 1.819 178.459 176.600 0.067 0.000 0.998 336 E CA 1.261 57.691 56.400 0.050 0.000 0.818 336 E CB 0.171 29.892 29.700 0.034 0.000 0.741 336 E HN 0.200 nan 8.360 nan 0.000 0.477 337 K N 0.006 120.446 120.400 0.066 0.000 2.001 337 K HA -0.206 3.746 4.320 -0.613 0.000 0.214 337 K C 2.034 178.700 176.600 0.111 0.000 1.050 337 K CA 1.761 58.098 56.287 0.083 0.000 0.934 337 K CB -0.129 32.419 32.500 0.081 0.000 0.718 337 K HN 0.104 nan 8.250 nan 0.000 0.443 338 I N 1.280 121.905 120.570 0.092 0.000 2.394 338 I HA -0.205 3.597 4.170 -0.613 0.000 0.251 338 I C 2.193 178.357 176.117 0.077 0.000 1.136 338 I CA 1.226 62.569 61.300 0.072 0.000 1.425 338 I CB -0.341 37.665 38.000 0.008 0.000 1.079 338 I HN 0.122 nan 8.210 nan 0.000 0.425 339 K N 0.884 121.339 120.400 0.091 0.000 2.063 339 K HA -0.152 3.800 4.320 -0.613 0.000 0.208 339 K C 1.971 178.628 176.600 0.096 0.000 1.048 339 K CA 1.448 57.805 56.287 0.117 0.000 0.928 339 K CB -0.110 32.482 32.500 0.154 0.000 0.713 339 K HN 0.299 nan 8.250 nan 0.000 0.442 340 L N -0.163 121.120 121.223 0.099 0.000 2.240 340 L HA -0.101 3.871 4.340 -0.613 0.000 0.211 340 L C 2.342 179.270 176.870 0.097 0.000 1.106 340 L CA 0.466 55.354 54.840 0.080 0.000 0.793 340 L CB -0.628 41.472 42.059 0.068 0.000 0.927 340 L HN 0.220 nan 8.230 nan 0.000 0.446 341 Y N 1.612 121.897 120.300 -0.026 0.000 2.030 341 Y HA -0.305 3.877 4.550 -0.613 0.000 0.274 341 Y C 2.380 178.220 175.900 -0.099 0.000 1.153 341 Y CA 1.573 59.650 58.100 -0.040 0.000 1.115 341 Y CB -0.580 37.866 38.460 -0.024 0.000 0.969 341 Y HN -0.047 nan 8.280 nan 0.000 0.488 342 L N 0.120 121.525 121.223 0.303 0.000 2.021 342 L HA -0.289 3.684 4.340 -0.613 0.000 0.215 342 L C 2.567 179.379 176.870 -0.098 0.000 1.074 342 L CA 2.138 56.952 54.840 -0.042 0.000 0.760 342 L CB -0.732 41.030 42.059 -0.495 0.000 0.889 342 L HN 0.383 nan 8.230 nan 0.000 0.433 343 E N -0.020 120.138 120.200 -0.069 0.000 2.077 343 E HA -0.271 3.711 4.350 -0.613 0.000 0.193 343 E C 2.091 178.663 176.600 -0.047 0.000 0.989 343 E CA 1.315 57.681 56.400 -0.056 0.000 0.800 343 E CB -0.033 29.653 29.700 -0.023 0.000 0.746 343 E HN 0.399 nan 8.360 nan 0.000 0.452 344 K N 1.114 121.485 120.400 -0.048 0.000 1.977 344 K HA -0.230 3.722 4.320 -0.613 0.000 0.218 344 K C 2.077 178.614 176.600 -0.106 0.000 1.051 344 K CA 1.591 57.830 56.287 -0.079 0.000 0.953 344 K CB -0.289 32.139 32.500 -0.119 0.000 0.727 344 K HN -0.042 nan 8.250 nan 0.000 0.445 345 L N 1.659 122.781 121.223 -0.169 0.000 2.189 345 L HA -0.150 3.822 4.340 -0.613 0.000 0.214 345 L C 2.399 179.232 176.870 -0.062 0.000 1.097 345 L CA 1.603 56.358 54.840 -0.142 0.000 0.764 345 L CB -0.566 41.399 42.059 -0.156 0.000 0.900 345 L HN 0.245 nan 8.230 nan 0.000 0.436 346 R N -0.623 119.848 120.500 -0.048 0.000 2.285 346 R HA -0.136 3.836 4.340 -0.613 0.000 0.213 346 R C 1.708 177.995 176.300 -0.023 0.000 1.068 346 R CA 0.727 56.813 56.100 -0.023 0.000 1.004 346 R CB -0.133 30.150 30.300 -0.028 0.000 0.873 346 R HN 0.290 nan 8.270 nan 0.000 0.467 347 K N -0.567 119.813 120.400 -0.034 0.000 2.334 347 K HA 0.049 4.002 4.320 -0.613 0.000 0.195 347 K C 1.727 178.310 176.600 -0.028 0.000 1.045 347 K CA 0.290 56.560 56.287 -0.027 0.000 1.004 347 K CB 0.500 32.984 32.500 -0.028 0.000 0.837 347 K HN -0.076 nan 8.250 nan 0.000 0.510 348 V N 0.608 120.500 119.914 -0.038 0.000 2.407 348 V HA -0.112 3.640 4.120 -0.613 0.000 0.245 348 V C 1.477 177.557 176.094 -0.023 0.000 1.041 348 V CA 1.323 63.602 62.300 -0.036 0.000 1.040 348 V CB -0.289 31.503 31.823 -0.052 0.000 0.671 348 V HN 0.070 nan 8.190 nan 0.000 0.455 349 K N 0.068 120.457 120.400 -0.018 0.000 2.365 349 K HA 0.170 4.123 4.320 -0.613 0.000 0.199 349 K C 0.880 177.476 176.600 -0.007 0.000 1.045 349 K CA 0.700 56.982 56.287 -0.008 0.000 0.962 349 K CB -0.023 32.478 32.500 0.003 0.000 0.759 349 K HN 0.354 nan 8.250 nan 0.000 0.469 350 L N 1.315 122.532 121.223 -0.009 0.000 2.637 350 L HA 0.301 4.273 4.340 -0.613 0.000 0.241 350 L C -2.435 174.429 176.870 -0.010 0.000 1.398 350 L CA -2.148 52.688 54.840 -0.007 0.000 0.895 350 L CB 0.773 42.829 42.059 -0.005 0.000 1.183 350 L HN -0.043 nan 8.230 nan 0.000 0.497 351 P HA 0.000 nan 4.420 nan 0.000 0.216 351 P CA 0.000 63.094 63.100 -0.011 0.000 0.800 351 P CB 0.000 31.695 31.700 -0.009 0.000 0.726