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 1wkg_1_B DATA FIRST_RESID 9 DATA SEQUENCE WRALLEAEKT LDSGVYNKHD LLIVRGQGAR VWDAEGNEYI DCVGGYGVAN DATA SEQUENCE LGHGNPEVVE AVKRQAETLM AMPQTLPTPM RGEFYRTLTA ILPPELNRVF DATA SEQUENCE PVNSGTEANE AALKFARAHT GRKKFVAAMR GFSGRTMGSL SVTWEPKYRE DATA SEQUENCE PFLPLVEPVE FIPYNDVEAL KRAVDEETAA VILEPVQGEG GVRPATPEFL DATA SEQUENCE RAAREITQEK GALLILDEIQ TGMGRTGKRF AFEHFGIVPD ILTLAKALGG DATA SEQUENCE GVPLGVAVMR EEVARSMPKG GHGTTFGGNP LAMAAGVAAI RYLERTRLWE DATA SEQUENCE RAAELGPWFM EKLRAIPSPK IREVRGMGLM VGLELKEKAA PYIARLEKEH DATA SEQUENCE RVLALQAGPT VIRFLPPLVI EKEDLERVVE AVRAVLA 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 9 W HA 0.000 nan 4.660 nan 0.000 0.303 9 W C 0.000 176.528 176.519 0.016 0.000 1.175 9 W CA 0.000 57.354 57.345 0.015 0.000 1.226 9 W CB 0.000 29.472 29.460 0.020 0.000 1.126 10 R N 1.857 121.899 120.500 -0.763 0.000 2.170 10 R HA -0.032 4.306 4.340 -0.003 0.000 0.242 10 R C 2.475 178.622 176.300 -0.255 0.000 1.145 10 R CA 2.292 57.974 56.100 -0.696 0.000 0.984 10 R CB -0.427 29.395 30.300 -0.796 0.000 0.869 10 R HN 0.240 nan 8.270 nan 0.000 0.455 11 A N 1.345 124.070 122.820 -0.158 0.000 1.858 11 A HA -0.115 4.203 4.320 -0.003 0.000 0.216 11 A C 2.144 179.717 177.584 -0.018 0.000 1.190 11 A CA 1.052 53.046 52.037 -0.071 0.000 0.617 11 A CB -0.514 18.460 19.000 -0.044 0.000 0.827 11 A HN 0.192 nan 8.150 nan 0.000 0.443 12 L N -0.994 120.244 121.223 0.025 0.000 2.191 12 L HA -0.162 4.176 4.340 -0.003 0.000 0.212 12 L C 2.532 179.440 176.870 0.063 0.000 1.103 12 L CA 0.948 55.822 54.840 0.056 0.000 0.769 12 L CB -0.406 41.707 42.059 0.090 0.000 0.908 12 L HN 0.488 nan 8.230 nan 0.000 0.438 13 L N -0.196 121.072 121.223 0.074 0.000 2.034 13 L HA -0.133 4.205 4.340 -0.003 0.000 0.203 13 L C 2.333 179.227 176.870 0.040 0.000 1.074 13 L CA 1.682 56.572 54.840 0.084 0.000 0.748 13 L CB -0.445 41.694 42.059 0.132 0.000 0.905 13 L HN 0.120 nan 8.230 nan 0.000 0.439 14 E N -0.266 119.935 120.200 0.002 0.000 2.118 14 E HA -0.249 4.099 4.350 -0.003 0.000 0.195 14 E C 2.118 178.724 176.600 0.009 0.000 0.992 14 E CA 1.156 57.554 56.400 -0.003 0.000 0.804 14 E CB -0.287 29.394 29.700 -0.031 0.000 0.741 14 E HN 0.663 nan 8.360 nan 0.000 0.458 15 A N 1.436 124.262 122.820 0.010 0.000 1.858 15 A HA -0.284 4.034 4.320 -0.003 0.000 0.216 15 A C 2.090 179.690 177.584 0.027 0.000 1.190 15 A CA 1.826 53.872 52.037 0.016 0.000 0.617 15 A CB -0.545 18.465 19.000 0.016 0.000 0.827 15 A HN 0.320 nan 8.150 nan 0.000 0.443 16 E N -0.040 120.180 120.200 0.034 0.000 2.077 16 E HA -0.229 4.119 4.350 -0.003 0.000 0.193 16 E C 1.957 178.585 176.600 0.047 0.000 0.989 16 E CA 1.554 57.977 56.400 0.039 0.000 0.800 16 E CB -0.137 29.588 29.700 0.040 0.000 0.746 16 E HN 0.623 nan 8.360 nan 0.000 0.452 17 K N -0.332 120.097 120.400 0.047 0.000 2.057 17 K HA -0.072 4.246 4.320 -0.003 0.000 0.206 17 K C 2.300 178.929 176.600 0.047 0.000 1.050 17 K CA 1.709 58.028 56.287 0.054 0.000 0.935 17 K CB -0.130 32.400 32.500 0.049 0.000 0.715 17 K HN 0.104 nan 8.250 nan 0.000 0.439 18 T N 1.658 116.232 114.554 0.034 0.000 2.777 18 T HA -0.027 4.321 4.350 -0.003 0.000 0.266 18 T C 1.666 176.385 174.700 0.031 0.000 1.040 18 T CA 0.980 63.096 62.100 0.028 0.000 1.141 18 T CB -0.009 68.869 68.868 0.017 0.000 0.868 18 T HN 0.095 nan 8.240 nan 0.000 0.444 19 L N 0.538 121.781 121.223 0.033 0.000 2.558 19 L HA 0.236 4.574 4.340 -0.003 0.000 0.225 19 L C 0.832 177.730 176.870 0.046 0.000 1.128 19 L CA -0.165 54.696 54.840 0.034 0.000 0.868 19 L CB -0.238 41.839 42.059 0.029 0.000 1.006 19 L HN 0.192 nan 8.230 nan 0.000 0.454 20 D N -0.486 119.950 120.400 0.060 0.000 2.360 20 D HA -0.045 4.593 4.640 -0.003 0.000 0.242 20 D C 1.495 177.842 176.300 0.079 0.000 1.184 20 D CA 0.475 54.528 54.000 0.088 0.000 0.930 20 D CB 1.089 41.962 40.800 0.122 0.000 1.161 20 D HN 0.041 nan 8.370 nan 0.000 0.447 21 S N 1.611 117.363 115.700 0.087 0.000 2.419 21 S HA 0.010 4.479 4.470 -0.003 0.000 0.233 21 S C 1.787 176.405 174.600 0.030 0.000 1.016 21 S CA 0.770 58.996 58.200 0.044 0.000 0.974 21 S CB -0.458 62.753 63.200 0.018 0.000 0.786 21 S HN 1.119 nan 8.310 nan 0.000 0.492 22 G N -0.241 108.593 108.800 0.057 0.000 2.141 22 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.231 22 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.231 22 G C 0.508 175.407 174.900 -0.000 0.000 0.984 22 G CA 0.239 45.367 45.100 0.046 0.000 0.660 22 G HN 1.001 nan 8.290 nan 0.000 0.525 23 V N -0.148 119.705 119.914 -0.102 0.000 3.649 23 V HA 0.467 4.585 4.120 -0.003 0.000 0.275 23 V C 0.574 176.507 176.094 -0.270 0.000 1.281 23 V CA 0.328 62.490 62.300 -0.228 0.000 1.143 23 V CB -0.433 31.166 31.823 -0.375 0.000 0.892 23 V HN 0.370 nan 8.190 nan 0.000 0.441 24 Y N 0.145 120.467 120.300 0.037 0.000 2.409 24 Y HA 0.437 4.985 4.550 -0.003 0.000 0.339 24 Y C 0.422 176.360 175.900 0.063 0.000 1.033 24 Y CA -0.703 57.427 58.100 0.050 0.000 1.094 24 Y CB 1.015 39.503 38.460 0.047 0.000 1.210 24 Y HN -0.005 nan 8.280 nan 0.000 0.456 25 N N 3.133 121.987 118.700 0.256 0.000 2.437 25 N HA 0.194 4.932 4.740 -0.003 0.000 0.243 25 N C -1.112 174.532 175.510 0.223 0.000 1.041 25 N CA -0.534 52.625 53.050 0.181 0.000 0.940 25 N CB 0.547 39.120 38.487 0.145 0.000 1.133 25 N HN 0.401 nan 8.380 nan 0.000 0.506 26 K N 1.699 122.212 120.400 0.188 0.000 2.143 26 K HA 0.258 4.576 4.320 -0.003 0.000 0.272 26 K C -0.324 176.414 176.600 0.229 0.000 1.001 26 K CA -0.566 55.842 56.287 0.202 0.000 0.915 26 K CB 1.206 33.784 32.500 0.130 0.000 1.047 26 K HN 0.471 nan 8.250 nan 0.000 0.458 27 H N 0.366 119.451 119.070 0.025 0.000 2.551 27 H HA 0.047 4.601 4.556 -0.003 0.000 0.358 27 H C 0.068 175.418 175.328 0.037 0.000 1.151 27 H CA -0.303 55.758 56.048 0.022 0.000 1.374 27 H CB 0.818 30.577 29.762 -0.005 0.000 1.473 27 H HN 0.852 nan 8.280 nan 0.000 0.574 28 D N 4.195 124.679 120.400 0.138 0.000 2.508 28 D HA 0.392 5.030 4.640 -0.003 0.000 0.224 28 D C -0.044 176.354 176.300 0.163 0.000 1.171 28 D CA -0.188 53.891 54.000 0.131 0.000 1.006 28 D CB -0.688 40.170 40.800 0.096 0.000 1.073 28 D HN 0.413 nan 8.370 nan 0.000 0.513 29 L N -1.606 119.719 121.223 0.170 0.000 3.167 29 L HA 0.701 5.039 4.340 -0.003 0.000 0.273 29 L C -1.669 175.270 176.870 0.115 0.000 0.969 29 L CA -1.528 53.402 54.840 0.149 0.000 1.033 29 L CB 0.963 43.050 42.059 0.046 0.000 1.544 29 L HN 0.287 nan 8.230 nan 0.000 0.393 30 L N 1.644 122.898 121.223 0.051 0.000 2.446 30 L HA 0.756 5.094 4.340 -0.003 0.000 0.268 30 L C -1.261 175.577 176.870 -0.053 0.000 0.975 30 L CA -0.298 54.567 54.840 0.042 0.000 0.848 30 L CB 1.361 43.524 42.059 0.172 0.000 1.225 30 L HN 0.562 nan 8.230 nan 0.000 0.410 31 I N 5.936 126.463 120.570 -0.072 0.000 2.441 31 I HA 0.193 4.361 4.170 -0.003 0.000 0.287 31 I C 1.202 177.296 176.117 -0.039 0.000 1.049 31 I CA 0.018 61.266 61.300 -0.087 0.000 1.381 31 I CB 1.412 39.331 38.000 -0.136 0.000 1.409 31 I HN 0.619 nan 8.210 nan 0.000 0.523 32 V N 4.284 124.193 119.914 -0.007 0.000 3.151 32 V HA 0.349 4.467 4.120 -0.003 0.000 0.241 32 V C 0.562 176.656 176.094 -0.000 0.000 1.173 32 V CA 0.118 62.416 62.300 -0.004 0.000 1.154 32 V CB 0.031 31.847 31.823 -0.013 0.000 0.898 32 V HN 0.885 nan 8.190 nan 0.000 0.473 33 R N -0.151 120.379 120.500 0.050 0.000 2.734 33 R HA 0.761 5.099 4.340 -0.003 0.000 0.271 33 R C -0.621 175.768 176.300 0.148 0.000 1.021 33 R CA -0.110 56.018 56.100 0.046 0.000 0.893 33 R CB 1.605 31.889 30.300 -0.027 0.000 1.244 33 R HN 0.371 nan 8.270 nan 0.000 0.464 34 G N 0.459 109.297 108.800 0.063 0.000 2.660 34 G HA2 0.511 4.469 3.960 -0.003 0.000 0.294 34 G HA3 0.511 4.469 3.960 -0.003 0.000 0.294 34 G C -1.882 173.144 174.900 0.210 0.000 1.369 34 G CA -0.418 44.688 45.100 0.011 0.000 0.912 34 G HN 0.473 nan 8.290 nan 0.000 0.479 35 Q N -0.459 119.531 119.800 0.315 0.000 2.313 35 Q HA 0.547 4.885 4.340 -0.003 0.000 0.255 35 Q C 0.526 176.663 176.000 0.230 0.000 0.944 35 Q CA 0.931 56.906 55.803 0.287 0.000 0.881 35 Q CB 1.503 30.444 28.738 0.338 0.000 1.375 35 Q HN 2.064 nan 8.270 nan 0.000 0.422 36 G N 2.833 111.737 108.800 0.173 0.000 2.602 36 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.310 36 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.310 36 G C 0.379 175.349 174.900 0.117 0.000 1.183 36 G CA 0.604 45.762 45.100 0.097 0.000 0.979 36 G HN 1.499 nan 8.290 nan 0.000 0.545 37 A N -0.039 122.827 122.820 0.077 0.000 2.574 37 A HA 0.627 4.945 4.320 -0.003 0.000 0.283 37 A C 0.895 178.501 177.584 0.037 0.000 1.270 37 A CA 0.363 52.442 52.037 0.070 0.000 0.945 37 A CB 0.219 19.222 19.000 0.004 0.000 1.127 37 A HN 0.442 nan 8.150 nan 0.000 0.522 38 R N 0.033 120.531 120.500 -0.004 0.000 2.589 38 R HA 0.633 4.971 4.340 -0.003 0.000 0.293 38 R C -0.637 175.461 176.300 -0.338 0.000 0.963 38 R CA -0.328 55.627 56.100 -0.242 0.000 0.905 38 R CB 1.721 31.783 30.300 -0.395 0.000 1.144 38 R HN 0.333 nan 8.270 nan 0.000 0.459 39 V N -1.893 117.734 119.914 -0.477 0.000 3.130 39 V HA 0.695 4.813 4.120 -0.003 0.000 0.310 39 V C -1.101 174.775 176.094 -0.364 0.000 1.158 39 V CA -1.149 60.974 62.300 -0.295 0.000 1.029 39 V CB 3.254 34.957 31.823 -0.199 0.000 1.057 39 V HN 0.618 nan 8.190 nan 0.000 0.436 40 W N 1.400 122.707 121.300 0.012 0.000 2.739 40 W HA 0.491 5.148 4.660 -0.005 0.000 0.331 40 W C -0.800 175.721 176.519 0.003 0.000 1.049 40 W CA -0.324 57.057 57.345 0.060 0.000 1.234 40 W CB 2.374 31.825 29.460 -0.014 0.000 1.404 40 W HN 0.980 nan 8.180 nan 0.000 0.477 41 D N 0.252 120.806 120.400 0.257 0.000 2.433 41 D HA 0.340 4.978 4.640 -0.003 0.000 0.255 41 D C 1.067 177.311 176.300 -0.094 0.000 1.226 41 D CA -0.468 53.553 54.000 0.036 0.000 1.015 41 D CB 0.366 41.205 40.800 0.065 0.000 1.091 41 D HN 0.259 nan 8.370 nan 0.000 0.527 42 A N -0.772 121.839 122.820 -0.348 0.000 2.168 42 A HA -0.109 4.209 4.320 -0.003 0.000 0.215 42 A C 1.578 178.730 177.584 -0.721 0.000 1.152 42 A CA 0.804 52.504 52.037 -0.563 0.000 0.716 42 A CB -0.685 17.842 19.000 -0.789 0.000 0.794 42 A HN 0.630 nan 8.150 nan 0.000 0.465 43 E N -1.602 118.237 120.200 -0.601 0.000 2.479 43 E HA 0.263 4.611 4.350 -0.003 0.000 0.193 43 E C 1.160 177.683 176.600 -0.129 0.000 1.049 43 E CA 0.279 56.459 56.400 -0.367 0.000 0.870 43 E CB 0.068 29.615 29.700 -0.255 0.000 0.944 43 E HN 0.690 nan 8.360 nan 0.000 0.492 44 G N 1.633 110.397 108.800 -0.059 0.000 2.194 44 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.236 44 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.236 44 G C 0.125 175.128 174.900 0.171 0.000 0.987 44 G CA -0.362 44.777 45.100 0.065 0.000 0.635 44 G HN 0.158 nan 8.290 nan 0.000 0.520 45 N N 1.182 119.930 118.700 0.080 0.000 2.492 45 N HA 0.358 5.096 4.740 -0.003 0.000 0.260 45 N C 0.031 175.488 175.510 -0.089 0.000 1.215 45 N CA 0.395 53.419 53.050 -0.043 0.000 0.923 45 N CB 1.193 39.583 38.487 -0.162 0.000 1.092 45 N HN 0.696 nan 8.380 nan 0.000 0.448 46 E N 1.218 121.213 120.200 -0.341 0.000 2.191 46 E HA 0.332 4.680 4.350 -0.003 0.000 0.274 46 E C -1.289 174.961 176.600 -0.582 0.000 0.948 46 E CA -0.491 55.540 56.400 -0.615 0.000 0.802 46 E CB 0.770 30.097 29.700 -0.622 0.000 1.137 46 E HN 0.417 nan 8.360 nan 0.000 0.397 47 Y N 2.193 122.230 120.300 -0.437 0.000 2.536 47 Y HA 0.431 4.980 4.550 -0.003 0.000 0.347 47 Y C -0.048 175.715 175.900 -0.229 0.000 1.000 47 Y CA -1.088 56.867 58.100 -0.243 0.000 1.051 47 Y CB 1.581 39.941 38.460 -0.166 0.000 1.259 47 Y HN 0.387 nan 8.280 nan 0.000 0.468 48 I N 2.055 122.648 120.570 0.038 0.000 2.312 48 I HA 0.087 4.255 4.170 -0.003 0.000 0.291 48 I C -0.575 175.578 176.117 0.060 0.000 1.031 48 I CA -0.236 61.069 61.300 0.009 0.000 1.293 48 I CB 0.735 38.745 38.000 0.017 0.000 1.403 48 I HN 0.581 nan 8.210 nan 0.000 0.484 49 D N 6.119 126.544 120.400 0.042 0.000 2.453 49 D HA 0.154 4.792 4.640 -0.003 0.000 0.223 49 D C 0.516 176.856 176.300 0.066 0.000 1.183 49 D CA -0.269 53.767 54.000 0.060 0.000 0.933 49 D CB 0.545 41.407 40.800 0.103 0.000 1.038 49 D HN 0.495 nan 8.370 nan 0.000 0.513 50 C N 2.651 122.005 119.300 0.090 0.000 2.576 50 C HA 0.084 4.542 4.460 -0.003 0.000 0.267 50 C C 2.234 177.259 174.990 0.058 0.000 1.364 50 C CA -0.302 58.797 59.018 0.136 0.000 1.723 50 C CB -0.878 27.057 27.740 0.325 0.000 1.778 50 C HN 0.551 nan 8.230 nan 0.000 0.572 51 V N 0.582 120.497 119.914 0.002 0.000 2.685 51 V HA 0.224 4.342 4.120 -0.003 0.000 0.244 51 V C 1.891 177.972 176.094 -0.022 0.000 1.054 51 V CA 1.496 63.753 62.300 -0.072 0.000 1.076 51 V CB -1.117 30.640 31.823 -0.110 0.000 0.725 51 V HN 0.494 nan 8.190 nan 0.000 0.467 52 G N 0.998 109.819 108.800 0.035 0.000 2.369 52 G HA2 -0.057 3.901 3.960 -0.003 0.000 0.286 52 G HA3 -0.057 3.901 3.960 -0.003 0.000 0.286 52 G C 1.062 175.984 174.900 0.038 0.000 0.938 52 G CA 0.467 45.580 45.100 0.021 0.000 1.271 52 G HN 1.554 nan 8.290 nan 0.000 0.488 53 G N -0.036 108.827 108.800 0.106 0.000 2.269 53 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.277 53 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.277 53 G C 0.612 175.625 174.900 0.188 0.000 1.008 53 G CA 1.299 46.472 45.100 0.121 0.000 0.774 53 G HN 2.432 nan 8.290 nan 0.000 0.511 54 Y N -2.203 118.091 120.300 -0.010 0.000 3.661 54 Y HA -0.123 4.426 4.550 -0.003 0.000 0.224 54 Y C 1.698 177.599 175.900 0.001 0.000 1.342 54 Y CA 1.822 59.914 58.100 -0.014 0.000 1.723 54 Y CB -1.041 37.404 38.460 -0.024 0.000 1.546 54 Y HN 1.981 nan 8.280 nan 0.000 0.631 55 G N -1.284 107.602 108.800 0.145 0.000 2.141 55 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.242 55 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.242 55 G C 0.437 175.393 174.900 0.093 0.000 0.982 55 G CA 0.201 45.370 45.100 0.116 0.000 0.662 55 G HN 0.763 nan 8.290 nan 0.000 0.527 56 V N -0.235 119.722 119.914 0.072 0.000 3.565 56 V HA 0.462 4.580 4.120 -0.003 0.000 0.260 56 V C 2.197 178.283 176.094 -0.013 0.000 1.231 56 V CA 1.699 64.025 62.300 0.043 0.000 1.100 56 V CB 0.708 32.560 31.823 0.048 0.000 0.807 56 V HN 1.019 nan 8.190 nan 0.000 0.454 57 A N 0.347 123.122 122.820 -0.076 0.000 2.797 57 A HA 0.199 4.517 4.320 -0.003 0.000 0.287 57 A C 1.379 178.878 177.584 -0.143 0.000 1.369 57 A CA -0.106 51.811 52.037 -0.201 0.000 0.968 57 A CB -0.709 17.979 19.000 -0.519 0.000 1.069 57 A HN 0.470 nan 8.150 nan 0.000 0.571 58 N N 0.157 118.828 118.700 -0.049 0.000 2.094 58 N HA -0.159 4.579 4.740 -0.003 0.000 0.191 58 N C 0.866 176.367 175.510 -0.015 0.000 1.023 58 N CA 1.322 54.367 53.050 -0.008 0.000 0.857 58 N CB -0.303 38.210 38.487 0.042 0.000 1.013 58 N HN 0.459 nan 8.380 nan 0.000 0.426 59 L N -0.327 120.870 121.223 -0.044 0.000 2.627 59 L HA 0.293 4.631 4.340 -0.003 0.000 0.233 59 L C 0.801 177.571 176.870 -0.168 0.000 1.144 59 L CA 0.071 54.858 54.840 -0.089 0.000 0.892 59 L CB -0.913 41.041 42.059 -0.175 0.000 1.039 59 L HN 0.202 nan 8.230 nan 0.000 0.442 60 G N -0.961 107.753 108.800 -0.143 0.000 2.895 60 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.686 60 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.686 60 G C -0.458 174.369 174.900 -0.123 0.000 1.108 60 G CA -0.977 44.046 45.100 -0.129 0.000 0.761 60 G HN 0.150 nan 8.290 nan 0.000 0.611 61 H N 0.747 119.807 119.070 -0.016 0.000 3.004 61 H HA 0.348 4.902 4.556 -0.004 0.000 0.316 61 H C 1.690 177.015 175.328 -0.005 0.000 1.014 61 H CA 2.009 58.057 56.048 0.000 0.000 1.454 61 H CB 0.917 30.701 29.762 0.037 0.000 1.472 61 H HN 2.115 nan 8.280 nan 0.000 0.571 62 G N 3.659 112.524 108.800 0.108 0.000 2.148 62 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.254 62 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.254 62 G C 0.576 175.462 174.900 -0.023 0.000 0.981 62 G CA 0.174 45.299 45.100 0.042 0.000 0.670 62 G HN 0.786 nan 8.290 nan 0.000 0.528 63 N N 1.036 119.688 118.700 -0.081 0.000 2.142 63 N HA 0.006 4.744 4.740 -0.003 0.000 0.282 63 N C -0.265 175.164 175.510 -0.135 0.000 1.342 63 N CA 0.147 53.086 53.050 -0.184 0.000 0.831 63 N CB 0.749 39.039 38.487 -0.328 0.000 1.083 63 N HN 0.136 nan 8.380 nan 0.000 0.492 64 P HA -0.170 nan 4.420 nan 0.000 0.215 64 P C 0.729 178.003 177.300 -0.043 0.000 1.163 64 P CA 1.672 64.741 63.100 -0.051 0.000 0.894 64 P CB 0.266 31.951 31.700 -0.024 0.000 0.791 65 E N -1.026 119.144 120.200 -0.051 0.000 2.077 65 E HA -0.118 4.230 4.350 -0.003 0.000 0.193 65 E C 2.019 178.609 176.600 -0.018 0.000 0.989 65 E CA 0.976 57.372 56.400 -0.007 0.000 0.800 65 E CB -0.975 28.758 29.700 0.055 0.000 0.746 65 E HN -0.014 nan 8.360 nan 0.000 0.452 66 V N 0.138 120.017 119.914 -0.057 0.000 2.261 66 V HA -0.243 3.875 4.120 -0.003 0.000 0.246 66 V C 2.234 178.310 176.094 -0.030 0.000 1.047 66 V CA 1.371 63.648 62.300 -0.039 0.000 1.015 66 V CB -0.444 31.341 31.823 -0.063 0.000 0.642 66 V HN 0.146 nan 8.190 nan 0.000 0.446 67 V N 0.127 120.018 119.914 -0.038 0.000 2.252 67 V HA -0.333 3.785 4.120 -0.003 0.000 0.249 67 V C 2.605 178.687 176.094 -0.020 0.000 1.056 67 V CA 2.528 64.812 62.300 -0.027 0.000 1.022 67 V CB -0.666 31.142 31.823 -0.026 0.000 0.641 67 V HN 0.658 nan 8.190 nan 0.000 0.445 68 E N 0.613 120.803 120.200 -0.016 0.000 2.058 68 E HA -0.221 4.127 4.350 -0.003 0.000 0.194 68 E C 2.111 178.707 176.600 -0.006 0.000 0.997 68 E CA 1.950 58.345 56.400 -0.009 0.000 0.801 68 E CB -0.609 29.090 29.700 -0.002 0.000 0.746 68 E HN 0.524 nan 8.360 nan 0.000 0.450 69 A N 0.023 122.841 122.820 -0.002 0.000 1.902 69 A HA -0.149 4.170 4.320 -0.003 0.000 0.217 69 A C 2.546 180.125 177.584 -0.009 0.000 1.181 69 A CA 1.769 53.807 52.037 0.001 0.000 0.623 69 A CB -0.820 18.187 19.000 0.011 0.000 0.818 69 A HN 0.206 nan 8.150 nan 0.000 0.443 70 V N 0.095 120.000 119.914 -0.016 0.000 2.295 70 V HA -0.289 3.829 4.120 -0.003 0.000 0.246 70 V C 2.445 178.525 176.094 -0.023 0.000 1.049 70 V CA 2.421 64.706 62.300 -0.025 0.000 1.024 70 V CB -0.732 31.073 31.823 -0.029 0.000 0.648 70 V HN 0.558 nan 8.190 nan 0.000 0.447 71 K N -0.353 120.035 120.400 -0.019 0.000 2.057 71 K HA -0.141 4.177 4.320 -0.003 0.000 0.207 71 K C 2.415 179.006 176.600 -0.014 0.000 1.049 71 K CA 1.192 57.469 56.287 -0.017 0.000 0.931 71 K CB -0.207 32.284 32.500 -0.015 0.000 0.714 71 K HN 0.279 nan 8.250 nan 0.000 0.440 72 R N 0.601 121.094 120.500 -0.011 0.000 2.090 72 R HA -0.073 4.265 4.340 -0.003 0.000 0.228 72 R C 2.265 178.559 176.300 -0.011 0.000 1.110 72 R CA 1.151 57.246 56.100 -0.009 0.000 0.973 72 R CB -0.298 30.000 30.300 -0.004 0.000 0.869 72 R HN 0.214 nan 8.270 nan 0.000 0.440 73 Q N 0.765 120.556 119.800 -0.014 0.000 2.172 73 Q HA 0.080 4.418 4.340 -0.003 0.000 0.200 73 Q C 1.773 177.760 176.000 -0.022 0.000 0.964 73 Q CA 1.529 57.322 55.803 -0.018 0.000 0.855 73 Q CB -0.163 28.561 28.738 -0.023 0.000 0.918 73 Q HN 0.279 nan 8.270 nan 0.000 0.444 74 A N 0.245 123.051 122.820 -0.023 0.000 1.969 74 A HA -0.167 4.151 4.320 -0.003 0.000 0.218 74 A C 1.746 179.320 177.584 -0.018 0.000 1.169 74 A CA 1.535 53.558 52.037 -0.024 0.000 0.635 74 A CB -0.383 18.601 19.000 -0.027 0.000 0.810 74 A HN 0.519 nan 8.150 nan 0.000 0.445 75 E N -1.156 119.035 120.200 -0.015 0.000 2.371 75 E HA -0.038 4.310 4.350 -0.003 0.000 0.194 75 E C 1.629 178.223 176.600 -0.009 0.000 1.012 75 E CA 1.170 57.563 56.400 -0.011 0.000 0.860 75 E CB 0.030 29.725 29.700 -0.010 0.000 0.811 75 E HN 0.596 nan 8.360 nan 0.000 0.502 76 T N 0.506 115.054 114.554 -0.010 0.000 2.925 76 T HA 0.180 4.528 4.350 -0.003 0.000 0.245 76 T C 0.110 174.805 174.700 -0.009 0.000 1.025 76 T CA 0.352 62.447 62.100 -0.009 0.000 1.149 76 T CB 0.330 69.193 68.868 -0.009 0.000 0.866 76 T HN -0.057 nan 8.240 nan 0.000 0.437 77 L N -0.151 121.065 121.223 -0.013 0.000 2.735 77 L HA 0.429 4.767 4.340 -0.003 0.000 0.258 77 L C -0.483 176.376 176.870 -0.017 0.000 0.920 77 L CA -0.162 54.671 54.840 -0.012 0.000 0.958 77 L CB 1.271 43.323 42.059 -0.012 0.000 1.499 77 L HN 0.031 nan 8.230 nan 0.000 0.441 78 M N 2.388 121.980 119.600 -0.013 0.000 2.564 78 M HA 0.501 4.979 4.480 -0.003 0.000 0.254 78 M C 0.416 176.716 176.300 -0.001 0.000 1.299 78 M CA 0.469 55.757 55.300 -0.019 0.000 1.143 78 M CB 1.006 33.591 32.600 -0.024 0.000 1.427 78 M HN 0.645 nan 8.290 nan 0.000 0.538 79 A N 1.687 124.517 122.820 0.016 0.000 2.287 79 A HA 0.787 5.105 4.320 -0.003 0.000 0.317 79 A C -0.796 176.802 177.584 0.024 0.000 1.220 79 A CA -0.259 51.803 52.037 0.042 0.000 0.835 79 A CB 0.813 19.848 19.000 0.059 0.000 1.180 79 A HN 0.341 nan 8.150 nan 0.000 0.500 80 M N 4.646 124.260 119.600 0.022 0.000 2.342 80 M HA 0.408 4.886 4.480 -0.003 0.000 0.260 80 M C -2.932 173.370 176.300 0.004 0.000 1.023 80 M CA -1.210 54.094 55.300 0.006 0.000 0.919 80 M CB 2.018 34.614 32.600 -0.006 0.000 2.048 80 M HN 0.476 nan 8.290 nan 0.000 0.479 81 P HA 0.260 nan 4.420 nan 0.000 0.277 81 P C -0.388 176.908 177.300 -0.006 0.000 1.271 81 P CA -0.103 62.994 63.100 -0.005 0.000 0.795 81 P CB 0.703 32.398 31.700 -0.008 0.000 1.101 82 Q N -0.209 119.590 119.800 -0.003 0.000 2.364 82 Q HA -0.071 4.267 4.340 -0.003 0.000 0.209 82 Q C 1.756 177.773 176.000 0.029 0.000 0.977 82 Q CA 1.953 57.764 55.803 0.012 0.000 0.885 82 Q CB -0.850 27.901 28.738 0.021 0.000 0.941 82 Q HN 0.660 nan 8.270 nan 0.000 0.464 83 T N -2.512 112.056 114.554 0.023 0.000 3.023 83 T HA 0.071 4.419 4.350 -0.003 0.000 0.266 83 T C 1.023 175.735 174.700 0.020 0.000 1.093 83 T CA 0.234 62.350 62.100 0.027 0.000 1.129 83 T CB 0.062 68.942 68.868 0.021 0.000 0.899 83 T HN 0.032 nan 8.240 nan 0.000 0.491 84 L N 2.333 123.562 121.223 0.010 0.000 2.313 84 L HA 0.452 4.790 4.340 -0.003 0.000 0.273 84 L C -2.636 174.232 176.870 -0.005 0.000 1.028 84 L CA -2.445 52.398 54.840 0.004 0.000 0.871 84 L CB 1.197 43.257 42.059 0.001 0.000 1.242 84 L HN -0.111 nan 8.230 nan 0.000 0.434 85 P HA -0.027 nan 4.420 nan 0.000 0.266 85 P C -0.320 176.963 177.300 -0.028 0.000 1.186 85 P CA 0.408 63.497 63.100 -0.017 0.000 0.767 85 P CB 0.621 32.319 31.700 -0.002 0.000 0.820 86 T N 2.642 117.165 114.554 -0.052 0.000 3.032 86 T HA 0.338 4.686 4.350 -0.003 0.000 0.312 86 T C -1.859 172.806 174.700 -0.059 0.000 1.078 86 T CA -1.964 60.108 62.100 -0.047 0.000 1.028 86 T CB 0.995 69.836 68.868 -0.046 0.000 1.091 86 T HN 0.151 nan 8.240 nan 0.000 0.457 87 P HA -0.233 nan 4.420 nan 0.000 0.218 87 P C 1.692 178.974 177.300 -0.031 0.000 1.165 87 P CA 1.649 64.732 63.100 -0.027 0.000 0.922 87 P CB 0.034 31.727 31.700 -0.012 0.000 0.794 88 M N -1.196 118.386 119.600 -0.029 0.000 2.202 88 M HA -0.127 4.351 4.480 -0.003 0.000 0.262 88 M C 2.494 178.779 176.300 -0.026 0.000 1.063 88 M CA 1.412 56.705 55.300 -0.013 0.000 1.097 88 M CB -1.348 31.240 32.600 -0.020 0.000 1.382 88 M HN 0.012 nan 8.290 nan 0.000 0.413 89 R N -0.100 120.334 120.500 -0.111 0.000 2.066 89 R HA -0.090 4.248 4.340 -0.003 0.000 0.232 89 R C 2.263 178.345 176.300 -0.362 0.000 1.131 89 R CA 1.659 57.607 56.100 -0.253 0.000 0.955 89 R CB -0.566 29.529 30.300 -0.341 0.000 0.851 89 R HN 0.414 nan 8.270 nan 0.000 0.432 90 G N 0.453 109.106 108.800 -0.245 0.000 2.442 90 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.219 90 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.219 90 G C 1.301 176.194 174.900 -0.011 0.000 1.141 90 G CA 1.077 46.094 45.100 -0.140 0.000 0.763 90 G HN 0.379 nan 8.290 nan 0.000 0.554 91 E N 0.092 120.301 120.200 0.015 0.000 2.047 91 E HA -0.096 4.252 4.350 -0.003 0.000 0.191 91 E C 2.012 178.685 176.600 0.121 0.000 0.987 91 E CA 0.673 57.113 56.400 0.066 0.000 0.799 91 E CB -0.591 29.148 29.700 0.064 0.000 0.752 91 E HN 0.308 nan 8.360 nan 0.000 0.449 92 F N 0.265 120.220 119.950 0.008 0.000 2.091 92 F HA -0.267 4.258 4.527 -0.004 0.000 0.299 92 F C 1.963 177.879 175.800 0.194 0.000 1.103 92 F CA 1.859 59.904 58.000 0.076 0.000 1.228 92 F CB -0.743 38.287 39.000 0.050 0.000 0.984 92 F HN 0.161 nan 8.300 nan 0.000 0.477 93 Y N 0.711 121.007 120.300 -0.006 0.000 2.081 93 Y HA -0.350 4.198 4.550 -0.003 0.000 0.280 93 Y C 2.790 178.608 175.900 -0.136 0.000 1.163 93 Y CA 1.317 59.356 58.100 -0.102 0.000 1.135 93 Y CB -0.501 37.971 38.460 0.019 0.000 0.970 93 Y HN 0.126 nan 8.280 nan 0.000 0.498 94 R N -0.450 120.119 120.500 0.115 0.000 2.115 94 R HA -0.081 4.257 4.340 -0.003 0.000 0.226 94 R C 1.829 178.128 176.300 -0.003 0.000 1.100 94 R CA 1.704 57.831 56.100 0.046 0.000 0.980 94 R CB -1.018 29.316 30.300 0.057 0.000 0.875 94 R HN 0.051 nan 8.270 nan 0.000 0.445 95 T N 1.552 116.093 114.554 -0.022 0.000 2.867 95 T HA -0.044 4.304 4.350 -0.003 0.000 0.268 95 T C 1.609 176.264 174.700 -0.074 0.000 1.057 95 T CA 1.064 63.149 62.100 -0.025 0.000 1.136 95 T CB -0.081 68.794 68.868 0.011 0.000 0.874 95 T HN 0.133 nan 8.240 nan 0.000 0.466 96 L N 1.703 122.795 121.223 -0.219 0.000 2.049 96 L HA 0.019 4.357 4.340 -0.003 0.000 0.203 96 L C 2.711 179.524 176.870 -0.095 0.000 1.074 96 L CA 2.117 56.820 54.840 -0.229 0.000 0.749 96 L CB -1.384 40.338 42.059 -0.561 0.000 0.907 96 L HN 0.328 nan 8.230 nan 0.000 0.439 97 T N -2.470 112.019 114.554 -0.107 0.000 2.881 97 T HA -0.117 4.231 4.350 -0.003 0.000 0.270 97 T C 1.853 176.545 174.700 -0.014 0.000 1.068 97 T CA 0.998 63.059 62.100 -0.065 0.000 1.131 97 T CB -0.897 67.929 68.868 -0.070 0.000 0.871 97 T HN 0.366 nan 8.240 nan 0.000 0.479 98 A N 2.119 124.938 122.820 -0.002 0.000 2.015 98 A HA 0.233 4.551 4.320 -0.003 0.000 0.219 98 A C 2.217 179.834 177.584 0.054 0.000 1.163 98 A CA 1.125 53.177 52.037 0.024 0.000 0.646 98 A CB -0.800 18.215 19.000 0.024 0.000 0.806 98 A HN 0.879 nan 8.150 nan 0.000 0.448 99 I N -3.205 117.415 120.570 0.082 0.000 3.855 99 I HA 0.442 4.610 4.170 -0.003 0.000 0.327 99 I C -0.348 175.894 176.117 0.210 0.000 1.359 99 I CA -0.188 61.194 61.300 0.137 0.000 1.142 99 I CB -0.112 37.990 38.000 0.169 0.000 1.041 99 I HN -0.006 nan 8.210 nan 0.000 0.403 100 L N 1.317 122.626 121.223 0.143 0.000 2.309 100 L HA 0.656 4.994 4.340 -0.003 0.000 0.261 100 L C -2.258 174.663 176.870 0.086 0.000 1.021 100 L CA -2.116 52.813 54.840 0.149 0.000 0.823 100 L CB 1.858 43.935 42.059 0.031 0.000 1.366 100 L HN -0.099 nan 8.230 nan 0.000 0.423 101 P HA 0.089 nan 4.420 nan 0.000 0.269 101 P C -2.221 175.064 177.300 -0.024 0.000 1.215 101 P CA -1.170 61.946 63.100 0.026 0.000 0.780 101 P CB 0.073 31.774 31.700 0.002 0.000 0.898 102 P HA -0.185 nan 4.420 nan 0.000 0.220 102 P C 0.907 178.175 177.300 -0.053 0.000 1.144 102 P CA 1.560 64.641 63.100 -0.030 0.000 0.800 102 P CB 0.190 31.879 31.700 -0.018 0.000 0.772 103 E N -0.113 120.043 120.200 -0.073 0.000 2.152 103 E HA 0.008 4.356 4.350 -0.003 0.000 0.192 103 E C 0.924 177.454 176.600 -0.116 0.000 0.983 103 E CA 0.444 56.789 56.400 -0.091 0.000 0.818 103 E CB -0.445 29.192 29.700 -0.106 0.000 0.758 103 E HN 0.308 nan 8.360 nan 0.000 0.467 104 L N 2.943 124.085 121.223 -0.136 0.000 2.387 104 L HA 0.182 4.520 4.340 -0.003 0.000 0.267 104 L C 0.363 177.155 176.870 -0.130 0.000 1.197 104 L CA -0.404 54.341 54.840 -0.159 0.000 1.070 104 L CB -0.139 41.798 42.059 -0.203 0.000 1.349 104 L HN 0.190 nan 8.230 nan 0.000 0.422 105 N N 0.817 119.446 118.700 -0.118 0.000 2.200 105 N HA 0.074 4.812 4.740 -0.003 0.000 0.224 105 N C 0.089 175.525 175.510 -0.124 0.000 1.179 105 N CA -0.403 52.586 53.050 -0.102 0.000 0.877 105 N CB 0.634 39.081 38.487 -0.068 0.000 1.072 105 N HN 0.212 nan 8.380 nan 0.000 0.519 106 R N 0.445 120.851 120.500 -0.156 0.000 2.621 106 R HA 0.528 4.866 4.340 -0.003 0.000 0.292 106 R C -1.099 175.051 176.300 -0.250 0.000 0.969 106 R CA -0.744 55.245 56.100 -0.185 0.000 0.887 106 R CB 2.311 32.533 30.300 -0.129 0.000 1.180 106 R HN -0.089 nan 8.270 nan 0.000 0.450 107 V N 3.347 123.035 119.914 -0.377 0.000 2.495 107 V HA 0.475 4.593 4.120 -0.003 0.000 0.298 107 V C -0.806 175.151 176.094 -0.229 0.000 1.031 107 V CA -0.835 61.233 62.300 -0.386 0.000 0.871 107 V CB 1.820 33.249 31.823 -0.657 0.000 0.988 107 V HN 0.626 nan 8.190 nan 0.000 0.432 108 F N 7.970 127.817 119.950 -0.172 0.000 2.434 108 F HA 0.611 5.136 4.527 -0.003 0.000 0.367 108 F C -2.347 173.503 175.800 0.083 0.000 1.093 108 F CA -2.465 55.521 58.000 -0.023 0.000 1.085 108 F CB 1.780 40.731 39.000 -0.082 0.000 1.322 108 F HN 0.334 nan 8.300 nan 0.000 0.452 109 P HA 0.324 nan 4.420 nan 0.000 0.278 109 P C -0.937 176.258 177.300 -0.174 0.000 1.238 109 P CA 0.041 63.110 63.100 -0.051 0.000 0.794 109 P CB 2.273 34.014 31.700 0.068 0.000 0.955 110 V N -0.354 119.560 119.914 0.000 0.000 3.069 110 V HA 0.539 4.657 4.120 -0.003 0.000 0.312 110 V C 0.384 176.509 176.094 0.052 0.000 1.369 110 V CA -0.697 61.636 62.300 0.056 0.000 1.047 110 V CB 1.699 33.634 31.823 0.186 0.000 1.098 110 V HN 0.412 nan 8.190 nan 0.000 0.473 111 N N 0.801 119.553 118.700 0.087 0.000 2.177 111 N HA 0.303 5.041 4.740 -0.003 0.000 0.218 111 N C 0.093 175.638 175.510 0.059 0.000 1.182 111 N CA 0.840 53.928 53.050 0.064 0.000 0.882 111 N CB 1.009 39.563 38.487 0.111 0.000 1.052 111 N HN 1.011 nan 8.380 nan 0.000 0.519 112 S N -2.610 113.137 115.700 0.078 0.000 2.627 112 S HA 0.429 4.897 4.470 -0.003 0.000 0.268 112 S C 0.827 175.481 174.600 0.091 0.000 1.130 112 S CA -0.359 57.885 58.200 0.073 0.000 0.819 112 S CB 0.834 64.075 63.200 0.068 0.000 1.100 112 S HN -0.045 nan 8.310 nan 0.000 0.465 113 G N 0.730 109.583 108.800 0.089 0.000 2.421 113 G HA2 -0.101 3.857 3.960 -0.003 0.000 0.216 113 G HA3 -0.101 3.857 3.960 -0.003 0.000 0.216 113 G C 1.314 176.269 174.900 0.091 0.000 1.171 113 G CA 1.565 46.725 45.100 0.101 0.000 0.775 113 G HN 0.991 nan 8.290 nan 0.000 0.543 114 T N 0.293 114.895 114.554 0.080 0.000 2.720 114 T HA -0.130 4.218 4.350 -0.003 0.000 0.268 114 T C 2.207 176.946 174.700 0.064 0.000 1.037 114 T CA 1.996 64.125 62.100 0.049 0.000 1.144 114 T CB -0.285 68.599 68.868 0.027 0.000 0.864 114 T HN 0.490 nan 8.240 nan 0.000 0.444 115 E N 0.216 120.475 120.200 0.097 0.000 2.110 115 E HA -0.072 4.276 4.350 -0.003 0.000 0.193 115 E C 2.514 179.223 176.600 0.181 0.000 0.988 115 E CA 0.921 57.411 56.400 0.149 0.000 0.804 115 E CB -0.236 29.564 29.700 0.167 0.000 0.745 115 E HN 0.611 nan 8.360 nan 0.000 0.458 116 A N 1.923 124.831 122.820 0.147 0.000 1.877 116 A HA -0.209 4.109 4.320 -0.003 0.000 0.216 116 A C 1.906 179.536 177.584 0.078 0.000 1.186 116 A CA 1.449 53.569 52.037 0.138 0.000 0.620 116 A CB -0.413 18.653 19.000 0.111 0.000 0.822 116 A HN 0.146 nan 8.150 nan 0.000 0.443 117 N N -0.171 118.553 118.700 0.040 0.000 2.188 117 N HA -0.102 4.636 4.740 -0.003 0.000 0.184 117 N C 1.620 177.099 175.510 -0.052 0.000 1.018 117 N CA 1.131 54.166 53.050 -0.025 0.000 0.858 117 N CB -0.327 38.134 38.487 -0.044 0.000 0.989 117 N HN 0.499 nan 8.380 nan 0.000 0.426 118 E N 1.228 121.425 120.200 -0.005 0.000 2.058 118 E HA -0.111 4.237 4.350 -0.003 0.000 0.194 118 E C 1.892 178.461 176.600 -0.051 0.000 0.997 118 E CA 0.933 57.325 56.400 -0.013 0.000 0.801 118 E CB -0.222 29.515 29.700 0.062 0.000 0.746 118 E HN 0.310 nan 8.360 nan 0.000 0.450 119 A N 1.508 124.341 122.820 0.023 0.000 1.933 119 A HA -0.099 4.219 4.320 -0.003 0.000 0.218 119 A C 2.420 180.013 177.584 0.015 0.000 1.175 119 A CA 1.986 53.985 52.037 -0.062 0.000 0.628 119 A CB -0.516 18.571 19.000 0.144 0.000 0.814 119 A HN 0.277 nan 8.150 nan 0.000 0.444 120 A N -0.116 122.688 122.820 -0.028 0.000 1.877 120 A HA -0.041 4.277 4.320 -0.003 0.000 0.216 120 A C 2.173 179.731 177.584 -0.044 0.000 1.186 120 A CA 1.495 53.499 52.037 -0.055 0.000 0.620 120 A CB -0.621 18.325 19.000 -0.089 0.000 0.822 120 A HN 0.475 nan 8.150 nan 0.000 0.443 121 L N -0.710 120.436 121.223 -0.127 0.000 2.017 121 L HA -0.221 4.117 4.340 -0.003 0.000 0.208 121 L C 2.634 179.556 176.870 0.086 0.000 1.073 121 L CA 1.825 56.565 54.840 -0.165 0.000 0.745 121 L CB -0.547 41.289 42.059 -0.372 0.000 0.894 121 L HN 0.370 nan 8.230 nan 0.000 0.432 122 K N -0.220 120.164 120.400 -0.027 0.000 1.985 122 K HA -0.163 4.155 4.320 -0.003 0.000 0.210 122 K C 2.071 178.616 176.600 -0.092 0.000 1.047 122 K CA 1.533 57.754 56.287 -0.110 0.000 0.932 122 K CB -0.372 31.898 32.500 -0.382 0.000 0.716 122 K HN 0.033 nan 8.250 nan 0.000 0.439 123 F N 1.223 121.057 119.950 -0.194 0.000 2.192 123 F HA -0.236 4.289 4.527 -0.003 0.000 0.301 123 F C 2.456 178.242 175.800 -0.022 0.000 1.079 123 F CA 1.304 59.229 58.000 -0.125 0.000 1.303 123 F CB -0.468 38.439 39.000 -0.155 0.000 1.024 123 F HN 0.099 nan 8.300 nan 0.000 0.494 124 A N -0.018 122.912 122.820 0.183 0.000 1.873 124 A HA -0.151 4.167 4.320 -0.003 0.000 0.215 124 A C 2.337 180.022 177.584 0.168 0.000 1.186 124 A CA 1.344 53.492 52.037 0.185 0.000 0.616 124 A CB -0.533 18.598 19.000 0.219 0.000 0.823 124 A HN 0.276 nan 8.150 nan 0.000 0.442 125 R N -0.605 119.976 120.500 0.135 0.000 2.075 125 R HA -0.050 4.288 4.340 -0.003 0.000 0.232 125 R C 2.458 178.757 176.300 -0.001 0.000 1.126 125 R CA 1.132 57.251 56.100 0.032 0.000 0.963 125 R CB -0.434 29.865 30.300 -0.002 0.000 0.858 125 R HN 0.505 nan 8.270 nan 0.000 0.435 126 A N 0.241 123.052 122.820 -0.014 0.000 1.972 126 A HA -0.228 4.090 4.320 -0.003 0.000 0.219 126 A C 1.883 179.471 177.584 0.005 0.000 1.169 126 A CA 1.769 53.778 52.037 -0.046 0.000 0.635 126 A CB -0.560 18.360 19.000 -0.133 0.000 0.810 126 A HN 0.425 nan 8.150 nan 0.000 0.446 127 H N 0.000 119.060 119.070 -0.017 0.000 2.343 127 H HA -0.056 4.498 4.556 -0.003 0.000 0.303 127 H C 2.280 177.603 175.328 -0.009 0.000 1.068 127 H CA 2.379 58.428 56.048 0.001 0.000 1.359 127 H CB -0.090 29.692 29.762 0.033 0.000 1.402 127 H HN 0.483 nan 8.280 nan 0.000 0.515 128 T N -3.554 110.984 114.554 -0.027 0.000 3.067 128 T HA 0.174 4.522 4.350 -0.003 0.000 0.257 128 T C 1.872 176.514 174.700 -0.096 0.000 1.105 128 T CA 0.654 62.704 62.100 -0.083 0.000 1.104 128 T CB -0.276 68.607 68.868 0.026 0.000 0.925 128 T HN 0.601 nan 8.240 nan 0.000 0.498 129 G N 1.837 110.589 108.800 -0.080 0.000 2.189 129 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.267 129 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.267 129 G C 0.294 175.146 174.900 -0.080 0.000 0.975 129 G CA 0.349 45.401 45.100 -0.080 0.000 0.644 129 G HN 0.710 nan 8.290 nan 0.000 0.537 130 R N -0.876 119.576 120.500 -0.081 0.000 2.541 130 R HA 0.718 5.056 4.340 -0.003 0.000 0.254 130 R C 0.873 177.072 176.300 -0.168 0.000 1.130 130 R CA -0.544 55.493 56.100 -0.105 0.000 1.152 130 R CB 0.450 30.698 30.300 -0.086 0.000 1.222 130 R HN 0.028 nan 8.270 nan 0.000 0.579 131 K N 0.389 120.654 120.400 -0.225 0.000 2.504 131 K HA 0.092 4.410 4.320 -0.003 0.000 0.203 131 K C 0.191 176.444 176.600 -0.579 0.000 1.350 131 K CA 0.070 56.141 56.287 -0.359 0.000 0.953 131 K CB 0.329 32.686 32.500 -0.237 0.000 1.243 131 K HN 0.319 nan 8.250 nan 0.000 0.534 132 K N 1.121 121.296 120.400 -0.375 0.000 2.401 132 K HA 0.153 4.471 4.320 -0.003 0.000 0.278 132 K C -1.030 175.379 176.600 -0.318 0.000 1.018 132 K CA 0.131 56.227 56.287 -0.318 0.000 0.981 132 K CB 0.270 32.688 32.500 -0.137 0.000 0.933 132 K HN -0.183 nan 8.250 nan 0.000 0.477 133 F N 3.138 123.052 119.950 -0.061 0.000 2.495 133 F HA 0.369 4.894 4.527 -0.003 0.000 0.327 133 F C -0.305 175.427 175.800 -0.113 0.000 1.103 133 F CA -1.343 56.608 58.000 -0.081 0.000 0.949 133 F CB 2.070 41.013 39.000 -0.094 0.000 1.142 133 F HN 0.081 nan 8.300 nan 0.000 0.457 134 V N 3.044 123.030 119.914 0.120 0.000 2.409 134 V HA 0.798 4.916 4.120 -0.003 0.000 0.291 134 V C -0.296 175.785 176.094 -0.022 0.000 1.020 134 V CA -0.445 61.862 62.300 0.013 0.000 0.848 134 V CB 1.315 33.158 31.823 0.034 0.000 0.990 134 V HN 0.893 nan 8.190 nan 0.000 0.430 135 A N 3.962 126.721 122.820 -0.103 0.000 2.437 135 A HA 1.038 5.356 4.320 -0.003 0.000 0.292 135 A C -0.333 177.336 177.584 0.141 0.000 1.173 135 A CA -0.331 51.690 52.037 -0.027 0.000 0.785 135 A CB 1.767 20.683 19.000 -0.138 0.000 1.351 135 A HN 1.239 nan 8.150 nan 0.000 0.431 136 A N 0.090 123.064 122.820 0.258 0.000 2.320 136 A HA 0.697 5.015 4.320 -0.003 0.000 0.334 136 A C 0.047 177.800 177.584 0.282 0.000 1.147 136 A CA -0.553 51.666 52.037 0.302 0.000 0.820 136 A CB 0.322 19.566 19.000 0.406 0.000 1.218 136 A HN 0.831 nan 8.150 nan 0.000 0.482 137 M N 1.366 120.981 119.600 0.025 0.000 2.252 137 M HA 0.186 4.664 4.480 -0.003 0.000 0.333 137 M C 0.955 177.027 176.300 -0.381 0.000 1.111 137 M CA 0.834 55.816 55.300 -0.529 0.000 1.140 137 M CB 0.254 32.279 32.600 -0.957 0.000 1.538 137 M HN 0.863 nan 8.290 nan 0.000 0.448 138 R N -0.614 119.607 120.500 -0.464 0.000 3.922 138 R HA -0.139 4.199 4.340 -0.003 0.000 0.447 138 R C 0.297 176.649 176.300 0.086 0.000 1.035 138 R CA 0.514 56.564 56.100 -0.082 0.000 1.289 138 R CB -2.593 27.600 30.300 -0.178 0.000 1.906 138 R HN 0.970 nan 8.270 nan 0.000 0.540 139 G N 0.705 109.609 108.800 0.173 0.000 2.527 139 G HA2 0.405 4.363 3.960 -0.003 0.000 0.248 139 G HA3 0.405 4.363 3.960 -0.003 0.000 0.248 139 G C -0.860 174.248 174.900 0.346 0.000 1.231 139 G CA -0.213 45.013 45.100 0.209 0.000 0.838 139 G HN 0.105 nan 8.290 nan 0.000 0.570 140 F N 0.731 120.765 119.950 0.141 0.000 2.539 140 F HA 0.503 5.028 4.527 -0.003 0.000 0.318 140 F C 0.708 176.579 175.800 0.118 0.000 1.135 140 F CA -0.659 57.437 58.000 0.160 0.000 0.915 140 F CB 2.514 41.608 39.000 0.157 0.000 1.176 140 F HN 0.384 nan 8.300 nan 0.000 0.440 141 S N 2.352 117.893 115.700 -0.266 0.000 2.631 141 S HA 0.610 5.078 4.470 -0.003 0.000 0.246 141 S C 0.133 174.607 174.600 -0.209 0.000 1.068 141 S CA 0.162 58.285 58.200 -0.128 0.000 0.995 141 S CB 0.957 64.095 63.200 -0.104 0.000 0.944 141 S HN 1.146 nan 8.310 nan 0.000 0.529 142 G N 0.606 109.066 108.800 -0.566 0.000 2.352 142 G HA2 0.218 4.176 3.960 -0.003 0.000 0.302 142 G HA3 0.218 4.176 3.960 -0.003 0.000 0.302 142 G C -0.800 173.902 174.900 -0.330 0.000 1.370 142 G CA -0.775 44.139 45.100 -0.309 0.000 0.918 142 G HN -0.090 nan 8.290 nan 0.000 0.610 143 R N -0.506 119.901 120.500 -0.155 0.000 2.265 143 R HA 0.145 4.483 4.340 -0.003 0.000 0.194 143 R C 1.486 177.689 176.300 -0.162 0.000 0.931 143 R CA 1.064 57.065 56.100 -0.164 0.000 1.032 143 R CB -0.133 30.096 30.300 -0.118 0.000 0.980 143 R HN 0.832 nan 8.270 nan 0.000 0.497 144 T N -0.954 113.537 114.554 -0.105 0.000 2.930 144 T HA 0.127 4.475 4.350 -0.003 0.000 0.306 144 T C 1.680 176.330 174.700 -0.084 0.000 1.045 144 T CA -0.284 61.767 62.100 -0.082 0.000 1.134 144 T CB 1.010 69.861 68.868 -0.029 0.000 0.961 144 T HN -0.059 nan 8.240 nan 0.000 0.545 145 M N 2.108 121.664 119.600 -0.073 0.000 2.146 145 M HA -0.153 4.325 4.480 -0.003 0.000 0.256 145 M C 2.532 178.824 176.300 -0.014 0.000 1.075 145 M CA 2.202 57.477 55.300 -0.043 0.000 1.082 145 M CB -1.125 31.465 32.600 -0.017 0.000 1.355 145 M HN 0.967 nan 8.290 nan 0.000 0.402 146 G N -0.574 108.219 108.800 -0.012 0.000 2.424 146 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.214 146 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.214 146 G C 1.548 176.421 174.900 -0.046 0.000 1.202 146 G CA 0.942 46.038 45.100 -0.006 0.000 0.793 146 G HN 0.459 nan 8.290 nan 0.000 0.534 147 S N 0.479 116.135 115.700 -0.072 0.000 2.399 147 S HA -0.096 4.372 4.470 -0.003 0.000 0.231 147 S C 2.133 176.663 174.600 -0.116 0.000 1.022 147 S CA 0.968 59.101 58.200 -0.111 0.000 0.983 147 S CB -0.253 62.880 63.200 -0.112 0.000 0.803 147 S HN 0.213 nan 8.310 nan 0.000 0.480 148 L N 1.895 123.060 121.223 -0.097 0.000 2.191 148 L HA -0.015 4.323 4.340 -0.003 0.000 0.212 148 L C 2.038 178.925 176.870 0.028 0.000 1.103 148 L CA 1.373 56.172 54.840 -0.069 0.000 0.769 148 L CB -0.738 41.279 42.059 -0.071 0.000 0.908 148 L HN 0.129 nan 8.230 nan 0.000 0.438 149 S N -1.149 114.574 115.700 0.039 0.000 2.423 149 S HA -0.083 4.385 4.470 -0.003 0.000 0.231 149 S C 1.553 176.221 174.600 0.112 0.000 1.014 149 S CA 1.248 59.508 58.200 0.099 0.000 0.965 149 S CB -0.281 62.976 63.200 0.095 0.000 0.785 149 S HN 0.497 nan 8.310 nan 0.000 0.495 150 V N -1.438 118.493 119.914 0.029 0.000 3.483 150 V HA 0.299 4.417 4.120 -0.003 0.000 0.301 150 V C 0.266 176.455 176.094 0.159 0.000 1.389 150 V CA -0.286 61.990 62.300 -0.039 0.000 1.101 150 V CB -0.413 31.315 31.823 -0.158 0.000 0.971 150 V HN 0.096 nan 8.190 nan 0.000 0.434 151 T N 1.501 116.179 114.554 0.206 0.000 2.806 151 T HA 0.161 4.509 4.350 -0.003 0.000 0.290 151 T C 0.366 175.310 174.700 0.407 0.000 0.966 151 T CA -0.175 62.048 62.100 0.205 0.000 1.060 151 T CB 1.353 70.179 68.868 -0.071 0.000 0.927 151 T HN 0.630 nan 8.240 nan 0.000 0.485 152 W N 2.987 124.424 121.300 0.229 0.000 2.418 152 W HA -0.025 4.633 4.660 -0.003 0.000 0.319 152 W C 0.760 177.163 176.519 -0.194 0.000 1.183 152 W CA 0.593 57.882 57.345 -0.092 0.000 1.327 152 W CB -0.184 29.225 29.460 -0.085 0.000 1.163 152 W HN 0.582 nan 8.180 nan 0.000 0.479 153 E N 2.411 122.417 120.200 -0.323 0.000 3.471 153 E HA -0.186 4.162 4.350 -0.003 0.000 0.240 153 E C -1.376 174.844 176.600 -0.634 0.000 0.916 153 E CA 0.077 56.122 56.400 -0.592 0.000 0.943 153 E CB 0.436 29.593 29.700 -0.904 0.000 0.889 153 E HN 0.078 nan 8.360 nan 0.000 0.575 154 P HA -0.258 nan 4.420 nan 0.000 0.215 154 P C 0.508 177.660 177.300 -0.246 0.000 1.153 154 P CA 1.799 64.575 63.100 -0.540 0.000 0.853 154 P CB -0.025 31.357 31.700 -0.531 0.000 0.788 155 K N -1.133 119.156 120.400 -0.184 0.000 2.442 155 K HA -0.098 4.220 4.320 -0.003 0.000 0.198 155 K C 2.024 178.771 176.600 0.246 0.000 1.042 155 K CA 0.997 57.280 56.287 -0.006 0.000 0.958 155 K CB -0.815 31.698 32.500 0.022 0.000 0.766 155 K HN 0.295 nan 8.250 nan 0.000 0.474 156 Y N 0.791 121.113 120.300 0.036 0.000 2.448 156 Y HA 0.113 4.661 4.550 -0.003 0.000 0.289 156 Y C 2.224 178.289 175.900 0.275 0.000 1.114 156 Y CA -0.199 58.001 58.100 0.165 0.000 1.235 156 Y CB 0.336 38.865 38.460 0.115 0.000 1.045 156 Y HN 0.046 nan 8.280 nan 0.000 0.554 157 R N 0.030 120.693 120.500 0.272 0.000 2.121 157 R HA -0.007 4.331 4.340 -0.003 0.000 0.206 157 R C 1.707 178.066 176.300 0.098 0.000 1.094 157 R CA 0.259 56.498 56.100 0.231 0.000 1.055 157 R CB -0.094 30.253 30.300 0.078 0.000 0.964 157 R HN 0.266 nan 8.270 nan 0.000 0.473 158 E N 1.217 121.394 120.200 -0.037 0.000 2.239 158 E HA -0.252 4.096 4.350 -0.003 0.000 0.240 158 E C -1.018 175.465 176.600 -0.195 0.000 1.079 158 E CA 2.100 58.431 56.400 -0.116 0.000 0.991 158 E CB -0.967 28.656 29.700 -0.128 0.000 0.863 158 E HN 0.304 nan 8.360 nan 0.000 0.491 159 P HA -0.081 nan 4.420 nan 0.000 0.242 159 P C 0.280 177.137 177.300 -0.739 0.000 1.197 159 P CA 1.039 63.778 63.100 -0.601 0.000 0.765 159 P CB 0.004 31.255 31.700 -0.748 0.000 0.936 160 F N -0.981 118.967 119.950 -0.003 0.000 2.706 160 F HA 0.259 4.784 4.527 -0.003 0.000 0.308 160 F C 1.433 177.234 175.800 0.002 0.000 1.095 160 F CA -0.620 57.380 58.000 -0.001 0.000 1.244 160 F CB -0.503 38.497 39.000 0.000 0.000 1.063 160 F HN -0.283 nan 8.300 nan 0.000 0.582 161 L N 2.994 124.270 121.223 0.088 0.000 2.492 161 L HA 0.101 4.439 4.340 -0.003 0.000 0.280 161 L C -1.552 175.347 176.870 0.048 0.000 1.240 161 L CA -1.552 53.327 54.840 0.065 0.000 0.831 161 L CB -0.274 41.799 42.059 0.024 0.000 1.100 161 L HN -0.069 nan 8.230 nan 0.000 0.505 162 P HA 0.346 nan 4.420 nan 0.000 0.282 162 P C -0.698 176.642 177.300 0.067 0.000 1.249 162 P CA -0.392 62.738 63.100 0.050 0.000 0.806 162 P CB 1.556 33.278 31.700 0.036 0.000 0.984 163 L N 1.088 122.356 121.223 0.075 0.000 2.793 163 L HA 0.448 4.786 4.340 -0.003 0.000 0.242 163 L C 0.338 177.251 176.870 0.070 0.000 1.315 163 L CA -1.502 53.386 54.840 0.080 0.000 1.263 163 L CB 0.356 42.474 42.059 0.098 0.000 2.076 163 L HN 0.052 nan 8.230 nan 0.000 0.575 164 V N 0.635 120.596 119.914 0.079 0.000 2.555 164 V HA 0.109 4.227 4.120 -0.003 0.000 0.286 164 V C -0.208 175.938 176.094 0.087 0.000 1.044 164 V CA -0.038 62.312 62.300 0.083 0.000 1.026 164 V CB 0.655 32.548 31.823 0.117 0.000 0.981 164 V HN 0.593 nan 8.190 nan 0.000 0.480 165 E N 6.010 126.239 120.200 0.048 0.000 2.359 165 E HA 0.588 4.936 4.350 -0.003 0.000 0.266 165 E C -2.628 173.949 176.600 -0.038 0.000 0.920 165 E CA -1.862 54.553 56.400 0.026 0.000 0.788 165 E CB 2.017 31.731 29.700 0.024 0.000 1.279 165 E HN 0.527 nan 8.360 nan 0.000 0.438 166 P HA 0.324 nan 4.420 nan 0.000 0.296 166 P C -1.064 176.224 177.300 -0.020 0.000 1.301 166 P CA -0.534 62.548 63.100 -0.029 0.000 0.862 166 P CB 1.306 32.980 31.700 -0.043 0.000 1.046 167 V N 2.344 122.273 119.914 0.025 0.000 2.588 167 V HA 0.373 4.491 4.120 -0.003 0.000 0.304 167 V C -0.038 176.035 176.094 -0.035 0.000 1.042 167 V CA -0.537 61.757 62.300 -0.011 0.000 0.877 167 V CB 1.901 33.699 31.823 -0.042 0.000 0.996 167 V HN 0.668 nan 8.190 nan 0.000 0.425 168 E N 3.596 123.744 120.200 -0.087 0.000 2.176 168 E HA 0.595 4.943 4.350 -0.003 0.000 0.267 168 E C -1.724 174.835 176.600 -0.068 0.000 0.893 168 E CA -0.534 55.870 56.400 0.007 0.000 0.761 168 E CB 1.291 31.021 29.700 0.051 0.000 1.133 168 E HN 0.481 nan 8.360 nan 0.000 0.409 169 F N 4.271 124.328 119.950 0.178 0.000 2.422 169 F HA 0.430 4.955 4.527 -0.003 0.000 0.333 169 F C 0.135 175.999 175.800 0.107 0.000 1.095 169 F CA -0.856 57.253 58.000 0.183 0.000 1.038 169 F CB 0.989 40.177 39.000 0.314 0.000 1.156 169 F HN 0.379 nan 8.300 nan 0.000 0.483 170 I N 0.290 121.012 120.570 0.254 0.000 2.785 170 I HA 0.672 4.840 4.170 -0.003 0.000 0.302 170 I C -3.069 173.099 176.117 0.085 0.000 1.069 170 I CA -3.367 58.024 61.300 0.152 0.000 1.045 170 I CB 1.345 39.438 38.000 0.157 0.000 1.236 170 I HN 0.163 nan 8.210 nan 0.000 0.429 171 P HA 0.026 nan 4.420 nan 0.000 0.267 171 P C -1.127 176.135 177.300 -0.064 0.000 1.205 171 P CA 0.304 63.364 63.100 -0.067 0.000 0.765 171 P CB 0.037 31.688 31.700 -0.081 0.000 0.828 172 Y N 4.360 124.523 120.300 -0.227 0.000 2.717 172 Y HA -0.083 4.465 4.550 -0.003 0.000 0.330 172 Y C 1.339 176.839 175.900 -0.666 0.000 1.217 172 Y CA 0.944 58.838 58.100 -0.343 0.000 1.506 172 Y CB -0.286 38.045 38.460 -0.215 0.000 1.268 172 Y HN 0.513 nan 8.280 nan 0.000 0.561 173 N N 1.842 119.266 118.700 -2.127 0.000 2.909 173 N HA -0.257 4.481 4.740 -0.003 0.000 0.242 173 N C -1.167 173.722 175.510 -1.035 0.000 0.975 173 N CA 1.258 53.040 53.050 -2.114 0.000 0.921 173 N CB -1.188 36.727 38.487 -0.952 0.000 1.112 173 N HN 0.674 nan 8.380 nan 0.000 0.581 174 D N 1.174 121.193 120.400 -0.635 0.000 2.456 174 D HA 0.333 4.971 4.640 -0.003 0.000 0.219 174 D C 1.413 177.836 176.300 0.206 0.000 1.126 174 D CA -0.280 53.657 54.000 -0.104 0.000 0.890 174 D CB 0.821 41.587 40.800 -0.057 0.000 1.025 174 D HN -0.109 nan 8.370 nan 0.000 0.511 175 V N 4.096 124.157 119.914 0.245 0.000 2.255 175 V HA -0.224 3.894 4.120 -0.003 0.000 0.247 175 V C 2.206 178.377 176.094 0.128 0.000 1.051 175 V CA 1.522 63.968 62.300 0.245 0.000 1.018 175 V CB -0.209 31.708 31.823 0.157 0.000 0.641 175 V HN 0.539 nan 8.190 nan 0.000 0.445 176 E N 0.166 120.416 120.200 0.084 0.000 2.150 176 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 176 E C 2.295 178.931 176.600 0.060 0.000 0.985 176 E CA 1.321 57.754 56.400 0.056 0.000 0.814 176 E CB -0.502 29.221 29.700 0.038 0.000 0.752 176 E HN 0.593 nan 8.360 nan 0.000 0.466 177 A N 1.684 124.550 122.820 0.076 0.000 1.858 177 A HA -0.160 4.158 4.320 -0.003 0.000 0.216 177 A C 2.287 179.925 177.584 0.090 0.000 1.190 177 A CA 1.429 53.511 52.037 0.075 0.000 0.617 177 A CB -0.746 18.298 19.000 0.074 0.000 0.827 177 A HN 0.261 nan 8.150 nan 0.000 0.443 178 L N 0.141 121.442 121.223 0.131 0.000 2.042 178 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 178 L C 2.295 179.191 176.870 0.042 0.000 1.076 178 L CA 2.793 57.693 54.840 0.101 0.000 0.749 178 L CB -0.552 41.569 42.059 0.102 0.000 0.893 178 L HN 0.483 nan 8.230 nan 0.000 0.432 179 K N -0.505 119.917 120.400 0.035 0.000 2.063 179 K HA -0.190 4.128 4.320 -0.003 0.000 0.208 179 K C 2.161 178.772 176.600 0.018 0.000 1.048 179 K CA 1.635 57.931 56.287 0.015 0.000 0.928 179 K CB -0.099 32.411 32.500 0.016 0.000 0.713 179 K HN 0.387 nan 8.250 nan 0.000 0.442 180 R N -0.384 120.133 120.500 0.029 0.000 2.189 180 R HA 0.008 4.346 4.340 -0.003 0.000 0.218 180 R C 2.176 178.492 176.300 0.028 0.000 1.074 180 R CA 0.769 56.885 56.100 0.026 0.000 0.991 180 R CB -0.035 30.283 30.300 0.031 0.000 0.883 180 R HN 0.201 nan 8.270 nan 0.000 0.457 181 A N 1.052 123.893 122.820 0.035 0.000 1.935 181 A HA 0.052 4.370 4.320 -0.003 0.000 0.214 181 A C 1.052 178.649 177.584 0.022 0.000 1.178 181 A CA 0.322 52.380 52.037 0.036 0.000 0.640 181 A CB 0.289 19.321 19.000 0.054 0.000 0.825 181 A HN 0.029 nan 8.150 nan 0.000 0.447 182 V N 2.796 122.718 119.914 0.014 0.000 2.389 182 V HA 0.354 4.472 4.120 -0.003 0.000 0.264 182 V C -0.544 175.549 176.094 -0.001 0.000 1.049 182 V CA -0.239 62.063 62.300 0.004 0.000 0.932 182 V CB 0.293 32.112 31.823 -0.006 0.000 1.011 182 V HN 0.700 nan 8.190 nan 0.000 0.475 183 D N 3.649 124.046 120.400 -0.004 0.000 2.758 183 D HA 0.518 5.156 4.640 -0.003 0.000 0.262 183 D C 1.008 177.300 176.300 -0.013 0.000 1.113 183 D CA -0.071 53.924 54.000 -0.008 0.000 1.114 183 D CB 0.763 41.558 40.800 -0.007 0.000 1.363 183 D HN 0.251 nan 8.370 nan 0.000 0.617 184 E N -0.612 119.578 120.200 -0.016 0.000 2.515 184 E HA -0.085 4.263 4.350 -0.003 0.000 0.201 184 E C 1.161 177.743 176.600 -0.030 0.000 1.071 184 E CA 0.877 57.264 56.400 -0.020 0.000 0.880 184 E CB -0.789 28.899 29.700 -0.020 0.000 0.828 184 E HN 0.464 nan 8.360 nan 0.000 0.540 185 E N -0.018 120.163 120.200 -0.032 0.000 2.400 185 E HA 0.013 4.361 4.350 -0.003 0.000 0.195 185 E C 0.270 176.832 176.600 -0.062 0.000 1.012 185 E CA 0.331 56.702 56.400 -0.048 0.000 0.875 185 E CB 0.444 30.117 29.700 -0.045 0.000 0.859 185 E HN 0.398 nan 8.360 nan 0.000 0.498 186 T N 1.397 115.927 114.554 -0.040 0.000 2.779 186 T HA 0.286 4.634 4.350 -0.003 0.000 0.296 186 T C 1.022 175.712 174.700 -0.017 0.000 0.938 186 T CA 0.096 62.176 62.100 -0.032 0.000 1.119 186 T CB 1.560 70.427 68.868 -0.002 0.000 0.891 186 T HN 0.047 nan 8.240 nan 0.000 0.526 187 A N 2.988 125.789 122.820 -0.032 0.000 1.930 187 A HA 0.624 4.942 4.320 -0.003 0.000 0.215 187 A C 1.162 178.825 177.584 0.131 0.000 1.176 187 A CA 0.788 52.841 52.037 0.026 0.000 0.632 187 A CB -0.035 18.938 19.000 -0.045 0.000 0.819 187 A HN 1.094 nan 8.150 nan 0.000 0.445 188 A N -2.449 120.487 122.820 0.194 0.000 2.567 188 A HA 0.538 4.856 4.320 -0.003 0.000 0.291 188 A C -1.403 176.262 177.584 0.134 0.000 1.048 188 A CA -0.313 51.819 52.037 0.158 0.000 0.661 188 A CB 0.377 19.471 19.000 0.158 0.000 1.288 188 A HN 0.515 nan 8.150 nan 0.000 0.424 189 V N 1.393 121.331 119.914 0.041 0.000 2.513 189 V HA 0.648 4.766 4.120 -0.003 0.000 0.299 189 V C -0.432 175.648 176.094 -0.023 0.000 1.035 189 V CA -0.365 61.940 62.300 0.009 0.000 0.889 189 V CB 1.587 33.394 31.823 -0.027 0.000 0.988 189 V HN 0.781 nan 8.190 nan 0.000 0.440 190 I N 5.978 126.533 120.570 -0.025 0.000 2.447 190 I HA 0.669 4.837 4.170 -0.003 0.000 0.287 190 I C -1.372 174.762 176.117 0.030 0.000 1.023 190 I CA -0.312 60.966 61.300 -0.037 0.000 1.083 190 I CB 1.065 39.002 38.000 -0.105 0.000 1.245 190 I HN 0.532 nan 8.210 nan 0.000 0.434 191 L N 6.104 127.356 121.223 0.049 0.000 2.469 191 L HA 0.525 4.863 4.340 -0.003 0.000 0.256 191 L C -1.051 175.895 176.870 0.126 0.000 1.006 191 L CA -0.824 54.096 54.840 0.133 0.000 0.832 191 L CB 2.426 44.590 42.059 0.176 0.000 1.421 191 L HN 0.488 nan 8.230 nan 0.000 0.410 192 E N 1.405 121.707 120.200 0.170 0.000 2.191 192 E HA 0.265 4.613 4.350 -0.003 0.000 0.278 192 E C -1.956 174.762 176.600 0.197 0.000 0.972 192 E CA -1.633 54.856 56.400 0.148 0.000 0.804 192 E CB 1.715 31.482 29.700 0.111 0.000 1.110 192 E HN 0.295 nan 8.360 nan 0.000 0.394 193 P HA -0.091 nan 4.420 nan 0.000 0.220 193 P C -0.453 176.988 177.300 0.235 0.000 1.148 193 P CA 0.837 64.006 63.100 0.115 0.000 0.803 193 P CB 0.378 32.166 31.700 0.147 0.000 0.782 194 V N -0.248 119.799 119.914 0.220 0.000 2.577 194 V HA 0.126 4.245 4.120 -0.003 0.000 0.294 194 V C -0.432 175.712 176.094 0.083 0.000 1.052 194 V CA -0.864 61.553 62.300 0.196 0.000 0.891 194 V CB 1.705 33.635 31.823 0.178 0.000 1.017 194 V HN -0.113 nan 8.190 nan 0.000 0.436 195 Q N 2.430 122.190 119.800 -0.068 0.000 2.271 195 Q HA 0.290 4.628 4.340 -0.003 0.000 0.273 195 Q C 1.176 177.164 176.000 -0.020 0.000 1.051 195 Q CA 0.597 56.323 55.803 -0.129 0.000 0.901 195 Q CB 1.572 30.090 28.738 -0.365 0.000 1.174 195 Q HN 0.932 nan 8.270 nan 0.000 0.385 196 G N 2.559 111.376 108.800 0.029 0.000 2.655 196 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.217 196 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.217 196 G C 0.913 175.819 174.900 0.010 0.000 1.279 196 G CA -0.024 45.099 45.100 0.038 0.000 0.870 196 G HN 0.510 nan 8.290 nan 0.000 0.560 197 E N 1.092 121.281 120.200 -0.019 0.000 2.171 197 E HA -0.100 4.248 4.350 -0.003 0.000 0.197 197 E C 2.440 179.053 176.600 0.022 0.000 0.997 197 E CA 0.987 57.360 56.400 -0.045 0.000 0.810 197 E CB -0.963 28.598 29.700 -0.232 0.000 0.738 197 E HN 0.347 nan 8.360 nan 0.000 0.467 198 G N -0.176 108.642 108.800 0.030 0.000 3.186 198 G HA2 0.170 4.128 3.960 -0.003 0.000 0.214 198 G HA3 0.170 4.128 3.960 -0.003 0.000 0.214 198 G C 0.913 175.802 174.900 -0.018 0.000 1.222 198 G CA 0.416 45.520 45.100 0.007 0.000 0.921 198 G HN 0.401 nan 8.290 nan 0.000 0.504 199 G N -1.033 107.764 108.800 -0.005 0.000 2.142 199 G HA2 -0.065 3.893 3.960 -0.003 0.000 0.225 199 G HA3 -0.065 3.893 3.960 -0.003 0.000 0.225 199 G C 0.452 175.353 174.900 0.001 0.000 1.015 199 G CA -0.120 44.977 45.100 -0.006 0.000 0.716 199 G HN 1.433 nan 8.290 nan 0.000 0.508 200 V N -1.386 118.532 119.914 0.007 0.000 5.775 200 V HA -0.235 3.883 4.120 -0.003 0.000 0.276 200 V C 0.636 176.756 176.094 0.042 0.000 0.650 200 V CA 1.841 64.161 62.300 0.033 0.000 0.954 200 V CB -1.271 30.581 31.823 0.049 0.000 1.077 200 V HN 0.906 nan 8.190 nan 0.000 0.455 201 R N 4.225 124.748 120.500 0.038 0.000 2.412 201 R HA 0.420 4.758 4.340 -0.003 0.000 0.304 201 R C -2.517 173.926 176.300 0.239 0.000 1.066 201 R CA -1.699 54.463 56.100 0.103 0.000 0.923 201 R CB 2.617 32.956 30.300 0.066 0.000 1.156 201 R HN 0.388 nan 8.270 nan 0.000 0.513 202 P HA 0.072 nan 4.420 nan 0.000 0.275 202 P C -0.388 177.111 177.300 0.332 0.000 1.227 202 P CA -0.119 63.148 63.100 0.279 0.000 0.781 202 P CB 1.140 32.951 31.700 0.185 0.000 0.906 203 A N 3.241 126.275 122.820 0.358 0.000 2.346 203 A HA 0.514 4.832 4.320 -0.003 0.000 0.252 203 A C 0.671 178.442 177.584 0.311 0.000 1.089 203 A CA -0.025 52.107 52.037 0.157 0.000 0.797 203 A CB -0.410 18.633 19.000 0.072 0.000 1.047 203 A HN 0.659 nan 8.150 nan 0.000 0.494 204 T N -1.690 113.006 114.554 0.236 0.000 2.929 204 T HA 0.543 4.891 4.350 -0.003 0.000 0.284 204 T C -2.183 172.798 174.700 0.470 0.000 1.014 204 T CA -1.724 60.544 62.100 0.280 0.000 1.051 204 T CB 1.442 70.382 68.868 0.120 0.000 1.028 204 T HN 0.271 nan 8.240 nan 0.000 0.485 205 P HA -0.208 nan 4.420 nan 0.000 0.215 205 P C 1.762 179.234 177.300 0.288 0.000 1.163 205 P CA 1.322 64.663 63.100 0.401 0.000 0.894 205 P CB 0.058 31.831 31.700 0.121 0.000 0.791 206 E N -0.833 119.479 120.200 0.185 0.000 2.118 206 E HA -0.229 4.119 4.350 -0.003 0.000 0.195 206 E C 2.045 178.731 176.600 0.143 0.000 0.992 206 E CA 1.291 57.771 56.400 0.133 0.000 0.804 206 E CB -1.518 28.243 29.700 0.101 0.000 0.741 206 E HN 0.263 nan 8.360 nan 0.000 0.458 207 F N 1.796 121.748 119.950 0.002 0.000 2.098 207 F HA 0.022 4.547 4.527 -0.003 0.000 0.294 207 F C 2.336 178.090 175.800 -0.077 0.000 1.107 207 F CA 1.011 58.969 58.000 -0.069 0.000 1.234 207 F CB -0.354 38.547 39.000 -0.165 0.000 1.002 207 F HN -0.117 nan 8.300 nan 0.000 0.472 208 L N 0.076 121.210 121.223 -0.148 0.000 2.131 208 L HA -0.197 4.141 4.340 -0.003 0.000 0.210 208 L C 2.705 179.464 176.870 -0.184 0.000 1.092 208 L CA 1.379 56.039 54.840 -0.301 0.000 0.759 208 L CB -0.651 41.153 42.059 -0.426 0.000 0.903 208 L HN 0.155 nan 8.230 nan 0.000 0.435 209 R N 0.481 120.954 120.500 -0.044 0.000 2.081 209 R HA -0.180 4.158 4.340 -0.003 0.000 0.235 209 R C 2.302 178.558 176.300 -0.072 0.000 1.131 209 R CA 1.519 57.613 56.100 -0.010 0.000 0.960 209 R CB -0.191 30.141 30.300 0.053 0.000 0.856 209 R HN 0.316 nan 8.270 nan 0.000 0.436 210 A N 0.788 123.541 122.820 -0.111 0.000 1.898 210 A HA -0.045 4.273 4.320 -0.003 0.000 0.216 210 A C 2.371 179.843 177.584 -0.187 0.000 1.181 210 A CA 1.506 53.468 52.037 -0.123 0.000 0.620 210 A CB -0.710 18.226 19.000 -0.106 0.000 0.819 210 A HN 0.540 nan 8.150 nan 0.000 0.442 211 A N -0.128 122.500 122.820 -0.320 0.000 1.940 211 A HA -0.187 4.131 4.320 -0.003 0.000 0.219 211 A C 2.189 179.664 177.584 -0.181 0.000 1.176 211 A CA 2.247 54.100 52.037 -0.308 0.000 0.631 211 A CB -0.426 18.312 19.000 -0.435 0.000 0.814 211 A HN 0.475 nan 8.150 nan 0.000 0.446 212 R N 0.302 120.711 120.500 -0.152 0.000 2.062 212 R HA -0.082 4.256 4.340 -0.003 0.000 0.231 212 R C 1.927 178.180 176.300 -0.078 0.000 1.136 212 R CA 2.116 58.153 56.100 -0.105 0.000 0.948 212 R CB -0.668 29.583 30.300 -0.082 0.000 0.845 212 R HN 0.678 nan 8.270 nan 0.000 0.430 213 E N -0.027 120.131 120.200 -0.069 0.000 2.051 213 E HA -0.175 4.173 4.350 -0.003 0.000 0.192 213 E C 2.073 178.645 176.600 -0.047 0.000 0.991 213 E CA 1.748 58.119 56.400 -0.048 0.000 0.799 213 E CB -0.263 29.414 29.700 -0.037 0.000 0.748 213 E HN 0.365 nan 8.360 nan 0.000 0.449 214 I N 1.588 122.123 120.570 -0.059 0.000 2.179 214 I HA -0.272 3.896 4.170 -0.003 0.000 0.242 214 I C 2.850 178.942 176.117 -0.042 0.000 1.088 214 I CA 1.618 62.889 61.300 -0.048 0.000 1.357 214 I CB -0.981 36.984 38.000 -0.058 0.000 1.051 214 I HN 0.241 nan 8.210 nan 0.000 0.409 215 T N -0.637 113.885 114.554 -0.054 0.000 2.684 215 T HA -0.258 4.090 4.350 -0.003 0.000 0.267 215 T C 1.788 176.471 174.700 -0.028 0.000 1.036 215 T CA 1.415 63.491 62.100 -0.040 0.000 1.148 215 T CB -0.671 68.165 68.868 -0.054 0.000 0.863 215 T HN 0.441 nan 8.240 nan 0.000 0.436 216 Q N 0.976 120.756 119.800 -0.034 0.000 2.050 216 Q HA -0.136 4.202 4.340 -0.003 0.000 0.202 216 Q C 2.504 178.495 176.000 -0.016 0.000 0.980 216 Q CA 1.700 57.488 55.803 -0.024 0.000 0.840 216 Q CB -0.285 28.436 28.738 -0.029 0.000 0.898 216 Q HN 0.782 nan 8.270 nan 0.000 0.424 217 E N 1.041 121.230 120.200 -0.019 0.000 2.070 217 E HA -0.214 4.134 4.350 -0.003 0.000 0.197 217 E C 1.378 177.972 176.600 -0.011 0.000 1.004 217 E CA 1.088 57.479 56.400 -0.014 0.000 0.805 217 E CB 0.218 29.909 29.700 -0.015 0.000 0.744 217 E HN 0.040 nan 8.360 nan 0.000 0.451 218 K N -0.735 119.658 120.400 -0.012 0.000 2.444 218 K HA 0.078 4.396 4.320 -0.003 0.000 0.193 218 K C 1.044 177.641 176.600 -0.004 0.000 1.024 218 K CA 0.757 57.038 56.287 -0.009 0.000 1.077 218 K CB 0.607 33.101 32.500 -0.010 0.000 0.833 218 K HN 0.365 nan 8.250 nan 0.000 0.517 219 G N 1.308 110.109 108.800 0.001 0.000 2.160 219 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.251 219 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.251 219 G C 0.222 175.139 174.900 0.028 0.000 1.008 219 G CA 0.467 45.576 45.100 0.014 0.000 0.724 219 G HN 0.543 nan 8.290 nan 0.000 0.514 220 A N -0.675 122.156 122.820 0.019 0.000 2.281 220 A HA 0.891 5.209 4.320 -0.003 0.000 0.329 220 A C 0.347 177.946 177.584 0.026 0.000 1.122 220 A CA -0.681 51.374 52.037 0.030 0.000 0.850 220 A CB 0.986 19.996 19.000 0.017 0.000 1.207 220 A HN 0.708 nan 8.150 nan 0.000 0.495 221 L N 0.689 121.935 121.223 0.037 0.000 2.343 221 L HA 0.408 4.746 4.340 -0.003 0.000 0.275 221 L C -0.695 176.160 176.870 -0.025 0.000 1.056 221 L CA -0.822 54.017 54.840 -0.003 0.000 0.804 221 L CB 1.398 43.455 42.059 -0.004 0.000 1.203 221 L HN 0.616 nan 8.230 nan 0.000 0.440 222 L N 4.175 125.359 121.223 -0.064 0.000 2.262 222 L HA 0.457 4.795 4.340 -0.003 0.000 0.288 222 L C -0.445 176.368 176.870 -0.095 0.000 1.035 222 L CA 0.155 54.946 54.840 -0.082 0.000 0.820 222 L CB 0.671 42.666 42.059 -0.106 0.000 1.204 222 L HN 0.325 nan 8.230 nan 0.000 0.424 223 I N 6.319 126.841 120.570 -0.080 0.000 2.307 223 I HA 0.260 4.428 4.170 -0.003 0.000 0.289 223 I C -0.453 175.625 176.117 -0.065 0.000 1.021 223 I CA -0.291 60.959 61.300 -0.085 0.000 1.224 223 I CB 1.146 39.092 38.000 -0.089 0.000 1.376 223 I HN 0.429 nan 8.210 nan 0.000 0.470 224 L N 6.261 127.442 121.223 -0.070 0.000 2.262 224 L HA 0.305 4.643 4.340 -0.003 0.000 0.288 224 L C -0.351 176.525 176.870 0.010 0.000 1.035 224 L CA -0.447 54.377 54.840 -0.027 0.000 0.820 224 L CB 1.064 43.099 42.059 -0.040 0.000 1.204 224 L HN 0.547 nan 8.230 nan 0.000 0.424 225 D N 4.718 125.145 120.400 0.045 0.000 2.393 225 D HA 0.053 4.691 4.640 -0.003 0.000 0.232 225 D C 0.227 176.598 176.300 0.118 0.000 1.192 225 D CA 0.123 54.166 54.000 0.072 0.000 0.882 225 D CB 0.775 41.623 40.800 0.080 0.000 1.038 225 D HN 0.494 nan 8.370 nan 0.000 0.499 226 E N 3.610 123.890 120.200 0.133 0.000 2.496 226 E HA 0.110 4.458 4.350 -0.003 0.000 0.202 226 E C 1.533 178.251 176.600 0.197 0.000 1.021 226 E CA -0.220 56.294 56.400 0.191 0.000 1.015 226 E CB 0.558 30.410 29.700 0.253 0.000 1.102 226 E HN 0.607 nan 8.360 nan 0.000 0.452 227 I N 0.869 121.537 120.570 0.163 0.000 2.208 227 I HA -0.338 3.830 4.170 -0.003 0.000 0.245 227 I C 2.635 178.851 176.117 0.164 0.000 1.097 227 I CA 1.623 63.020 61.300 0.160 0.000 1.363 227 I CB 0.021 38.108 38.000 0.145 0.000 1.051 227 I HN 0.178 nan 8.210 nan 0.000 0.413 228 Q N 0.091 119.989 119.800 0.163 0.000 2.297 228 Q HA -0.098 4.240 4.340 -0.003 0.000 0.203 228 Q C 2.025 178.122 176.000 0.162 0.000 0.931 228 Q CA 1.389 57.285 55.803 0.156 0.000 0.885 228 Q CB 0.222 29.048 28.738 0.147 0.000 0.991 228 Q HN 0.545 nan 8.270 nan 0.000 0.498 229 T N -2.424 112.237 114.554 0.178 0.000 3.088 229 T HA 0.210 4.558 4.350 -0.003 0.000 0.259 229 T C 0.924 175.748 174.700 0.206 0.000 1.122 229 T CA 0.188 62.401 62.100 0.189 0.000 1.095 229 T CB 0.108 69.100 68.868 0.208 0.000 0.930 229 T HN 0.251 nan 8.240 nan 0.000 0.508 230 G N 1.051 109.997 108.800 0.243 0.000 2.616 230 G HA2 0.454 4.412 3.960 -0.003 0.000 0.268 230 G HA3 0.454 4.412 3.960 -0.003 0.000 0.268 230 G C 0.227 175.214 174.900 0.145 0.000 1.213 230 G CA -0.794 44.487 45.100 0.302 0.000 0.926 230 G HN 0.283 nan 8.290 nan 0.000 0.523 231 M N -0.537 119.058 119.600 -0.008 0.000 2.347 231 M HA -0.198 4.280 4.480 -0.003 0.000 0.198 231 M C 1.440 177.752 176.300 0.021 0.000 0.549 231 M CA 1.064 56.346 55.300 -0.030 0.000 0.481 231 M CB -2.174 30.484 32.600 0.096 0.000 1.393 231 M HN 2.252 nan 8.290 nan 0.000 0.905 232 G N -0.372 108.412 108.800 -0.027 0.000 2.189 232 G HA2 -0.428 3.530 3.960 -0.003 0.000 0.267 232 G HA3 -0.428 3.530 3.960 -0.003 0.000 0.267 232 G C 0.771 175.753 174.900 0.136 0.000 0.975 232 G CA 1.382 46.563 45.100 0.135 0.000 0.644 232 G HN 0.625 nan 8.290 nan 0.000 0.537 233 R N 1.295 121.860 120.500 0.108 0.000 2.103 233 R HA -0.096 4.242 4.340 -0.003 0.000 0.242 233 R C 2.704 179.093 176.300 0.149 0.000 1.142 233 R CA 3.034 59.209 56.100 0.125 0.000 0.960 233 R CB -1.029 29.347 30.300 0.126 0.000 0.858 233 R HN 0.788 nan 8.270 nan 0.000 0.439 234 T N -3.892 110.767 114.554 0.175 0.000 3.144 234 T HA 0.335 4.683 4.350 -0.003 0.000 0.249 234 T C 1.201 176.076 174.700 0.291 0.000 1.089 234 T CA 0.352 62.589 62.100 0.228 0.000 0.989 234 T CB 0.425 69.466 68.868 0.289 0.000 0.992 234 T HN 0.463 nan 8.240 nan 0.000 0.540 235 G N 0.563 109.502 108.800 0.231 0.000 2.253 235 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.209 235 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.209 235 G C -0.113 174.864 174.900 0.128 0.000 0.997 235 G CA -0.235 45.007 45.100 0.237 0.000 0.640 235 G HN 0.650 nan 8.290 nan 0.000 0.496 236 K N -0.450 119.879 120.400 -0.118 0.000 2.443 236 K HA 0.590 4.908 4.320 -0.003 0.000 0.251 236 K C 1.154 177.337 176.600 -0.695 0.000 0.972 236 K CA -0.749 55.175 56.287 -0.605 0.000 0.833 236 K CB 2.086 34.089 32.500 -0.828 0.000 1.317 236 K HN 0.075 nan 8.250 nan 0.000 0.441 237 R N 0.630 120.352 120.500 -1.297 0.000 2.162 237 R HA -0.150 4.188 4.340 -0.003 0.000 0.245 237 R C -0.331 175.326 176.300 -1.072 0.000 1.129 237 R CA 1.897 57.294 56.100 -1.171 0.000 0.940 237 R CB -0.006 29.520 30.300 -1.290 0.000 0.875 237 R HN 0.364 nan 8.270 nan 0.000 0.437 238 F N -2.693 116.918 119.950 -0.566 0.000 2.565 238 F HA 0.430 4.955 4.527 -0.003 0.000 0.313 238 F C 0.790 176.294 175.800 -0.495 0.000 1.091 238 F CA -0.465 57.235 58.000 -0.501 0.000 0.915 238 F CB 1.793 40.336 39.000 -0.761 0.000 1.208 238 F HN 0.003 nan 8.300 nan 0.000 0.453 239 A N 2.315 125.183 122.820 0.081 0.000 2.024 239 A HA -0.198 4.120 4.320 -0.003 0.000 0.220 239 A C 1.886 179.690 177.584 0.366 0.000 1.164 239 A CA 2.003 54.223 52.037 0.304 0.000 0.643 239 A CB -1.243 17.980 19.000 0.373 0.000 0.806 239 A HN 0.774 nan 8.150 nan 0.000 0.451 240 F N 0.436 120.555 119.950 0.282 0.000 2.333 240 F HA -0.041 4.484 4.527 -0.003 0.000 0.300 240 F C 1.615 177.560 175.800 0.242 0.000 1.083 240 F CA 1.146 59.290 58.000 0.240 0.000 1.395 240 F CB -0.859 38.191 39.000 0.083 0.000 1.056 240 F HN 0.309 nan 8.300 nan 0.000 0.529 241 E N 0.155 120.205 120.200 -0.250 0.000 2.153 241 E HA -0.221 4.127 4.350 -0.003 0.000 0.194 241 E C 1.762 178.321 176.600 -0.067 0.000 0.988 241 E CA 1.688 57.972 56.400 -0.193 0.000 0.811 241 E CB -0.545 28.861 29.700 -0.490 0.000 0.746 241 E HN 0.664 nan 8.360 nan 0.000 0.466 242 H N -0.737 118.354 119.070 0.035 0.000 2.387 242 H HA -0.093 4.461 4.556 -0.003 0.000 0.299 242 H C 1.360 176.585 175.328 -0.171 0.000 1.090 242 H CA 1.335 57.320 56.048 -0.104 0.000 1.332 242 H CB -0.003 29.621 29.762 -0.229 0.000 1.386 242 H HN 0.130 nan 8.280 nan 0.000 0.516 243 F N -0.839 119.227 119.950 0.194 0.000 2.754 243 F HA 0.238 4.763 4.527 -0.003 0.000 0.297 243 F C 1.656 177.523 175.800 0.112 0.000 1.122 243 F CA 0.555 58.641 58.000 0.143 0.000 1.400 243 F CB 0.111 39.199 39.000 0.145 0.000 1.117 243 F HN 0.173 nan 8.300 nan 0.000 0.587 244 G N 2.185 111.155 108.800 0.283 0.000 2.314 244 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.292 244 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.292 244 G C -0.106 174.896 174.900 0.171 0.000 1.059 244 G CA 0.510 45.725 45.100 0.192 0.000 0.982 244 G HN 0.551 nan 8.290 nan 0.000 0.505 245 I N -3.668 117.024 120.570 0.202 0.000 2.865 245 I HA 0.861 5.029 4.170 -0.003 0.000 0.302 245 I C -0.422 175.664 176.117 -0.053 0.000 1.140 245 I CA -1.750 59.591 61.300 0.069 0.000 1.021 245 I CB 2.542 40.569 38.000 0.046 0.000 1.233 245 I HN -0.057 nan 8.210 nan 0.000 0.427 246 V N 4.859 124.674 119.914 -0.165 0.000 2.443 246 V HA 0.506 4.624 4.120 -0.003 0.000 0.293 246 V C -1.980 173.936 176.094 -0.296 0.000 1.021 246 V CA -1.193 60.895 62.300 -0.353 0.000 0.848 246 V CB 1.647 33.309 31.823 -0.268 0.000 0.998 246 V HN 0.752 nan 8.190 nan 0.000 0.424 247 P HA 0.283 nan 4.420 nan 0.000 0.277 247 P C -0.258 176.904 177.300 -0.230 0.000 1.276 247 P CA -0.139 62.808 63.100 -0.254 0.000 0.788 247 P CB 1.484 33.032 31.700 -0.252 0.000 1.114 248 D N -0.830 119.459 120.400 -0.184 0.000 2.240 248 D HA 0.173 4.811 4.640 -0.003 0.000 0.206 248 D C 0.657 176.841 176.300 -0.193 0.000 0.963 248 D CA 1.137 55.030 54.000 -0.178 0.000 0.863 248 D CB 0.439 41.148 40.800 -0.153 0.000 0.973 248 D HN 0.321 nan 8.370 nan 0.000 0.501 249 I N 1.025 121.485 120.570 -0.183 0.000 2.607 249 I HA 0.231 4.399 4.170 -0.003 0.000 0.290 249 I C -1.393 174.620 176.117 -0.174 0.000 1.129 249 I CA -1.002 60.188 61.300 -0.183 0.000 1.042 249 I CB 3.026 40.931 38.000 -0.159 0.000 1.242 249 I HN -0.236 nan 8.210 nan 0.000 0.421 250 L N 6.339 127.453 121.223 -0.181 0.000 2.325 250 L HA 0.611 4.949 4.340 -0.003 0.000 0.281 250 L C -0.070 176.740 176.870 -0.099 0.000 1.004 250 L CA 0.103 54.847 54.840 -0.160 0.000 0.823 250 L CB 1.761 43.676 42.059 -0.240 0.000 1.236 250 L HN 0.701 nan 8.230 nan 0.000 0.415 251 T N 3.735 118.263 114.554 -0.043 0.000 2.794 251 T HA 0.767 5.115 4.350 -0.003 0.000 0.280 251 T C -0.247 174.487 174.700 0.056 0.000 0.987 251 T CA -0.619 61.486 62.100 0.009 0.000 0.993 251 T CB 0.854 69.734 68.868 0.019 0.000 0.939 251 T HN 0.525 nan 8.240 nan 0.000 0.449 252 L N 1.888 123.164 121.223 0.089 0.000 2.283 252 L HA 0.975 5.313 4.340 -0.003 0.000 0.259 252 L C 0.209 177.168 176.870 0.149 0.000 1.027 252 L CA -1.236 53.689 54.840 0.143 0.000 0.828 252 L CB 1.838 44.005 42.059 0.180 0.000 1.380 252 L HN 1.053 nan 8.230 nan 0.000 0.425 253 A N -0.096 122.819 122.820 0.159 0.000 4.887 253 A HA 0.423 4.741 4.320 -0.003 0.000 0.228 253 A C -0.215 177.445 177.584 0.126 0.000 0.933 253 A CA 0.015 52.130 52.037 0.131 0.000 0.598 253 A CB 0.220 19.287 19.000 0.111 0.000 1.909 253 A HN 0.627 nan 8.150 nan 0.000 0.946 254 K N -2.272 118.186 120.400 0.097 0.000 2.331 254 K HA -0.375 3.943 4.320 -0.003 0.000 0.159 254 K C 1.611 178.261 176.600 0.083 0.000 0.830 254 K CA 2.158 58.497 56.287 0.086 0.000 0.383 254 K CB -1.654 30.908 32.500 0.104 0.000 0.742 254 K HN 1.738 nan 8.250 nan 0.000 0.782 255 A N 0.903 123.781 122.820 0.097 0.000 2.121 255 A HA -0.068 4.250 4.320 -0.003 0.000 0.218 255 A C 1.885 179.535 177.584 0.110 0.000 1.154 255 A CA 1.598 53.687 52.037 0.087 0.000 0.679 255 A CB -0.321 18.731 19.000 0.087 0.000 0.795 255 A HN 0.419 nan 8.150 nan 0.000 0.458 256 L N -0.199 121.112 121.223 0.147 0.000 2.137 256 L HA -0.144 4.194 4.340 -0.003 0.000 0.213 256 L C 1.818 178.787 176.870 0.164 0.000 1.085 256 L CA 2.145 57.102 54.840 0.197 0.000 0.760 256 L CB -0.566 41.634 42.059 0.234 0.000 0.893 256 L HN 0.284 nan 8.230 nan 0.000 0.434 257 G N -2.660 106.192 108.800 0.087 0.000 3.575 257 G HA2 0.376 4.334 3.960 -0.003 0.000 0.273 257 G HA3 0.376 4.334 3.960 -0.003 0.000 0.273 257 G C 1.052 175.965 174.900 0.021 0.000 1.053 257 G CA 0.184 45.306 45.100 0.038 0.000 0.803 257 G HN 0.760 nan 8.290 nan 0.000 0.528 258 G N -0.679 108.140 108.800 0.031 0.000 2.180 258 G HA2 0.118 4.076 3.960 -0.003 0.000 0.263 258 G HA3 0.118 4.076 3.960 -0.003 0.000 0.263 258 G C 1.196 176.088 174.900 -0.014 0.000 0.989 258 G CA 1.386 46.484 45.100 -0.003 0.000 0.692 258 G HN 1.858 nan 8.290 nan 0.000 0.526 259 G N -2.996 105.802 108.800 -0.003 0.000 2.705 259 G HA2 0.079 4.037 3.960 -0.003 0.000 0.193 259 G HA3 0.079 4.037 3.960 -0.003 0.000 0.193 259 G C 0.323 175.214 174.900 -0.015 0.000 1.015 259 G CA 0.210 45.308 45.100 -0.003 0.000 0.743 259 G HN 1.431 nan 8.290 nan 0.000 0.476 260 V N 3.184 123.081 119.914 -0.028 0.000 2.572 260 V HA 0.377 4.495 4.120 -0.003 0.000 0.291 260 V C -1.611 174.450 176.094 -0.056 0.000 1.039 260 V CA -0.944 61.325 62.300 -0.053 0.000 1.055 260 V CB 1.026 32.808 31.823 -0.069 0.000 0.969 260 V HN 0.166 nan 8.190 nan 0.000 0.482 261 P HA 0.178 nan 4.420 nan 0.000 0.255 261 P C -0.823 176.440 177.300 -0.062 0.000 1.173 261 P CA 0.434 63.498 63.100 -0.060 0.000 0.780 261 P CB 0.153 31.799 31.700 -0.090 0.000 0.758 262 L N 3.654 124.861 121.223 -0.027 0.000 2.591 262 L HA 0.799 5.137 4.340 -0.003 0.000 0.257 262 L C -0.637 176.252 176.870 0.032 0.000 0.935 262 L CA -0.026 54.795 54.840 -0.031 0.000 0.873 262 L CB 1.907 43.913 42.059 -0.089 0.000 1.397 262 L HN 0.493 nan 8.230 nan 0.000 0.414 263 G N 2.006 110.838 108.800 0.054 0.000 2.687 263 G HA2 0.958 4.916 3.960 -0.003 0.000 0.291 263 G HA3 0.958 4.916 3.960 -0.003 0.000 0.291 263 G C -1.764 173.221 174.900 0.141 0.000 1.420 263 G CA 0.070 45.236 45.100 0.110 0.000 0.796 263 G HN 1.579 nan 8.290 nan 0.000 0.485 264 V N -2.031 117.980 119.914 0.162 0.000 3.177 264 V HA 0.850 4.968 4.120 -0.003 0.000 0.287 264 V C -0.810 175.355 176.094 0.117 0.000 1.465 264 V CA -0.511 61.894 62.300 0.174 0.000 1.020 264 V CB 1.638 33.615 31.823 0.257 0.000 1.152 264 V HN 2.150 nan 8.190 nan 0.000 0.448 265 A N 2.561 125.443 122.820 0.104 0.000 2.291 265 A HA 0.837 5.155 4.320 -0.003 0.000 0.311 265 A C -0.733 176.799 177.584 -0.087 0.000 1.224 265 A CA -0.598 51.436 52.037 -0.005 0.000 0.821 265 A CB 1.113 20.097 19.000 -0.027 0.000 1.172 265 A HN 1.873 nan 8.150 nan 0.000 0.494 266 V N 4.527 124.363 119.914 -0.129 0.000 2.398 266 V HA 0.685 4.803 4.120 -0.003 0.000 0.286 266 V C 0.236 176.202 176.094 -0.212 0.000 1.026 266 V CA -0.268 61.928 62.300 -0.174 0.000 0.868 266 V CB 0.892 32.611 31.823 -0.172 0.000 0.982 266 V HN 1.028 nan 8.190 nan 0.000 0.443 267 M N 3.261 122.723 119.600 -0.229 0.000 2.667 267 M HA 0.724 5.203 4.480 -0.003 0.000 0.286 267 M C -0.752 175.435 176.300 -0.188 0.000 1.270 267 M CA -1.058 54.105 55.300 -0.228 0.000 0.826 267 M CB 2.259 34.690 32.600 -0.282 0.000 1.743 267 M HN 0.341 nan 8.290 nan 0.000 0.460 268 R N 1.247 121.640 120.500 -0.178 0.000 2.641 268 R HA 0.101 4.439 4.340 -0.003 0.000 0.269 268 R C 1.052 177.284 176.300 -0.114 0.000 1.074 268 R CA 0.123 56.139 56.100 -0.141 0.000 1.133 268 R CB 0.645 30.861 30.300 -0.141 0.000 1.029 268 R HN 0.875 nan 8.270 nan 0.000 0.488 269 E N 2.225 122.380 120.200 -0.075 0.000 2.160 269 E HA -0.261 4.087 4.350 -0.003 0.000 0.195 269 E C 1.101 177.696 176.600 -0.009 0.000 0.991 269 E CA 1.452 57.829 56.400 -0.037 0.000 0.810 269 E CB -0.067 29.620 29.700 -0.022 0.000 0.742 269 E HN 0.690 nan 8.360 nan 0.000 0.466 270 E N 1.771 121.960 120.200 -0.019 0.000 2.106 270 E HA -0.135 4.213 4.350 -0.003 0.000 0.192 270 E C 2.275 178.900 176.600 0.042 0.000 0.984 270 E CA 1.271 57.695 56.400 0.039 0.000 0.806 270 E CB -0.398 29.338 29.700 0.060 0.000 0.750 270 E HN 0.281 nan 8.360 nan 0.000 0.458 271 V N 2.028 121.850 119.914 -0.153 0.000 2.379 271 V HA -0.170 3.948 4.120 -0.003 0.000 0.245 271 V C 2.714 178.862 176.094 0.090 0.000 1.044 271 V CA 1.762 63.924 62.300 -0.229 0.000 1.036 271 V CB -0.751 30.884 31.823 -0.315 0.000 0.664 271 V HN 0.429 nan 8.190 nan 0.000 0.453 272 A N 0.386 123.246 122.820 0.066 0.000 1.898 272 A HA -0.248 4.070 4.320 -0.003 0.000 0.216 272 A C 2.320 180.030 177.584 0.210 0.000 1.181 272 A CA 2.021 54.167 52.037 0.183 0.000 0.620 272 A CB -0.560 18.475 19.000 0.059 0.000 0.819 272 A HN 0.462 nan 8.150 nan 0.000 0.442 273 R N 0.197 120.775 120.500 0.130 0.000 2.139 273 R HA -0.100 4.238 4.340 -0.003 0.000 0.243 273 R C 2.041 178.407 176.300 0.109 0.000 1.145 273 R CA 1.906 58.072 56.100 0.109 0.000 0.976 273 R CB -0.466 29.885 30.300 0.084 0.000 0.866 273 R HN 0.434 nan 8.270 nan 0.000 0.449 274 S N -0.284 115.507 115.700 0.152 0.000 2.481 274 S HA -0.030 4.438 4.470 -0.003 0.000 0.231 274 S C 0.487 175.105 174.600 0.029 0.000 0.996 274 S CA 0.296 58.560 58.200 0.107 0.000 0.942 274 S CB -0.112 63.200 63.200 0.187 0.000 0.768 274 S HN 0.261 nan 8.310 nan 0.000 0.520 275 M N 3.257 122.865 119.600 0.013 0.000 2.251 275 M HA 0.252 4.730 4.480 -0.003 0.000 0.346 275 M C -2.770 173.484 176.300 -0.077 0.000 1.499 275 M CA -2.716 52.494 55.300 -0.150 0.000 1.128 275 M CB -0.157 32.227 32.600 -0.361 0.000 1.809 275 M HN -0.195 nan 8.290 nan 0.000 0.464 276 P HA 0.070 nan 4.420 nan 0.000 0.269 276 P C -0.805 176.479 177.300 -0.027 0.000 1.209 276 P CA -0.123 62.951 63.100 -0.044 0.000 0.776 276 P CB 0.370 32.039 31.700 -0.051 0.000 0.876 277 K N 1.775 122.177 120.400 0.004 0.000 2.524 277 K HA 0.071 4.390 4.320 -0.003 0.000 0.279 277 K C 1.526 178.136 176.600 0.017 0.000 0.993 277 K CA 1.352 57.654 56.287 0.025 0.000 1.030 277 K CB -0.580 31.937 32.500 0.028 0.000 0.891 277 K HN 0.870 nan 8.250 nan 0.000 0.488 278 G N 2.311 111.134 108.800 0.038 0.000 2.180 278 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.263 278 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.263 278 G C 1.065 175.974 174.900 0.015 0.000 0.989 278 G CA 0.872 45.993 45.100 0.034 0.000 0.692 278 G HN 0.745 nan 8.290 nan 0.000 0.526 279 G N -1.147 107.644 108.800 -0.016 0.000 2.471 279 G HA2 0.291 4.249 3.960 -0.003 0.000 0.219 279 G HA3 0.291 4.249 3.960 -0.003 0.000 0.219 279 G C 0.589 175.474 174.900 -0.024 0.000 1.125 279 G CA 1.504 46.567 45.100 -0.062 0.000 0.775 279 G HN 0.966 nan 8.290 nan 0.000 0.548 280 H N -2.211 116.778 119.070 -0.134 0.000 2.990 280 H HA 0.606 5.160 4.556 -0.003 0.000 0.336 280 H C -0.009 175.383 175.328 0.106 0.000 1.306 280 H CA 0.053 56.035 56.048 -0.111 0.000 1.118 280 H CB 1.573 31.110 29.762 -0.375 0.000 1.856 280 H HN 0.340 nan 8.280 nan 0.000 0.538 281 G N -0.354 108.263 108.800 -0.306 0.000 2.342 281 G HA2 0.471 4.429 3.960 -0.003 0.000 0.297 281 G HA3 0.471 4.429 3.960 -0.003 0.000 0.297 281 G C -1.464 173.406 174.900 -0.049 0.000 1.313 281 G CA -0.008 45.108 45.100 0.027 0.000 0.830 281 G HN 0.770 nan 8.290 nan 0.000 0.506 282 T N -1.959 112.591 114.554 -0.006 0.000 3.128 282 T HA 0.497 4.845 4.350 -0.003 0.000 0.363 282 T C 0.906 175.563 174.700 -0.071 0.000 1.610 282 T CA 0.766 62.844 62.100 -0.038 0.000 1.126 282 T CB 1.140 70.012 68.868 0.006 0.000 1.416 282 T HN 0.677 nan 8.240 nan 0.000 0.480 283 T N 2.906 117.371 114.554 -0.149 0.000 2.732 283 T HA 0.131 4.479 4.350 -0.003 0.000 0.261 283 T C 1.509 176.132 174.700 -0.129 0.000 1.040 283 T CA 1.354 63.319 62.100 -0.225 0.000 1.145 283 T CB -0.363 68.226 68.868 -0.465 0.000 0.866 283 T HN 0.624 nan 8.240 nan 0.000 0.427 284 F N 1.377 121.306 119.950 -0.035 0.000 2.293 284 F HA 0.221 4.746 4.527 -0.003 0.000 0.297 284 F C 1.923 177.680 175.800 -0.072 0.000 1.089 284 F CA -0.494 57.478 58.000 -0.047 0.000 1.377 284 F CB -0.313 38.666 39.000 -0.035 0.000 1.051 284 F HN 0.150 nan 8.300 nan 0.000 0.511 285 G N 0.462 109.321 108.800 0.097 0.000 2.138 285 G HA2 0.283 4.241 3.960 -0.003 0.000 0.263 285 G HA3 0.283 4.241 3.960 -0.003 0.000 0.263 285 G C 1.020 175.871 174.900 -0.082 0.000 1.103 285 G CA 0.437 45.519 45.100 -0.031 0.000 1.014 285 G HN 0.640 nan 8.290 nan 0.000 0.418 286 G N 1.969 110.718 108.800 -0.085 0.000 2.157 286 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.239 286 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.239 286 G C 0.401 175.244 174.900 -0.095 0.000 0.982 286 G CA 0.152 45.194 45.100 -0.096 0.000 0.650 286 G HN 1.461 nan 8.290 nan 0.000 0.527 287 N N 0.762 119.426 118.700 -0.059 0.000 2.454 287 N HA 0.404 5.142 4.740 -0.003 0.000 0.254 287 N C -0.394 175.064 175.510 -0.086 0.000 1.228 287 N CA -0.667 52.360 53.050 -0.039 0.000 0.900 287 N CB 0.992 39.486 38.487 0.012 0.000 1.089 287 N HN 0.140 nan 8.380 nan 0.000 0.449 288 P HA -0.249 nan 4.420 nan 0.000 0.217 288 P C 1.351 178.605 177.300 -0.077 0.000 1.151 288 P CA 0.929 63.987 63.100 -0.071 0.000 0.849 288 P CB 0.149 31.821 31.700 -0.046 0.000 0.787 289 L N 0.069 121.246 121.223 -0.077 0.000 2.017 289 L HA -0.060 4.278 4.340 -0.003 0.000 0.208 289 L C 2.569 179.376 176.870 -0.104 0.000 1.073 289 L CA 2.277 57.069 54.840 -0.080 0.000 0.745 289 L CB -1.461 40.547 42.059 -0.085 0.000 0.894 289 L HN -0.080 nan 8.230 nan 0.000 0.432 290 A N -0.942 121.794 122.820 -0.140 0.000 1.929 290 A HA -0.143 4.175 4.320 -0.003 0.000 0.216 290 A C 2.183 179.604 177.584 -0.272 0.000 1.176 290 A CA 1.750 53.675 52.037 -0.186 0.000 0.628 290 A CB -0.484 18.395 19.000 -0.201 0.000 0.816 290 A HN 0.472 nan 8.150 nan 0.000 0.444 291 M N -0.214 119.217 119.600 -0.281 0.000 2.117 291 M HA -0.126 4.352 4.480 -0.003 0.000 0.262 291 M C 2.462 178.699 176.300 -0.106 0.000 1.065 291 M CA 1.683 56.788 55.300 -0.325 0.000 1.114 291 M CB -1.480 31.008 32.600 -0.186 0.000 1.361 291 M HN 0.482 nan 8.290 nan 0.000 0.408 292 A N -0.099 122.684 122.820 -0.062 0.000 1.969 292 A HA 0.119 4.437 4.320 -0.003 0.000 0.218 292 A C 2.377 179.968 177.584 0.012 0.000 1.169 292 A CA 1.709 53.745 52.037 -0.002 0.000 0.635 292 A CB -0.672 18.319 19.000 -0.014 0.000 0.810 292 A HN 0.478 nan 8.150 nan 0.000 0.445 293 A N -0.638 122.166 122.820 -0.026 0.000 1.970 293 A HA 0.260 4.578 4.320 -0.003 0.000 0.216 293 A C 2.270 179.879 177.584 0.042 0.000 1.170 293 A CA 1.483 53.517 52.037 -0.006 0.000 0.645 293 A CB -0.994 17.983 19.000 -0.037 0.000 0.816 293 A HN 0.625 nan 8.150 nan 0.000 0.447 294 G N -0.587 108.232 108.800 0.032 0.000 2.421 294 G HA2 -0.013 3.945 3.960 -0.003 0.000 0.217 294 G HA3 -0.013 3.945 3.960 -0.003 0.000 0.217 294 G C 1.436 176.572 174.900 0.393 0.000 1.143 294 G CA 1.136 46.365 45.100 0.215 0.000 0.784 294 G HN 0.271 nan 8.290 nan 0.000 0.541 295 V N 1.490 121.599 119.914 0.325 0.000 2.307 295 V HA -0.085 4.033 4.120 -0.003 0.000 0.245 295 V C 3.314 179.509 176.094 0.170 0.000 1.045 295 V CA 1.965 64.417 62.300 0.253 0.000 1.024 295 V CB -0.802 31.132 31.823 0.184 0.000 0.651 295 V HN 0.439 nan 8.190 nan 0.000 0.449 296 A N 0.053 122.952 122.820 0.131 0.000 1.908 296 A HA -0.151 4.167 4.320 -0.003 0.000 0.218 296 A C 2.418 180.085 177.584 0.138 0.000 1.181 296 A CA 2.209 54.312 52.037 0.110 0.000 0.627 296 A CB -0.823 18.218 19.000 0.068 0.000 0.818 296 A HN 0.576 nan 8.150 nan 0.000 0.445 297 A N -0.195 122.707 122.820 0.137 0.000 1.902 297 A HA -0.090 4.228 4.320 -0.003 0.000 0.217 297 A C 2.141 179.841 177.584 0.194 0.000 1.181 297 A CA 1.593 53.719 52.037 0.149 0.000 0.623 297 A CB -0.565 18.516 19.000 0.135 0.000 0.818 297 A HN 0.503 nan 8.150 nan 0.000 0.443 298 I N -1.233 119.451 120.570 0.190 0.000 2.286 298 I HA -0.218 3.950 4.170 -0.003 0.000 0.245 298 I C 2.787 178.985 176.117 0.135 0.000 1.104 298 I CA 1.107 62.508 61.300 0.167 0.000 1.397 298 I CB -0.294 37.800 38.000 0.156 0.000 1.072 298 I HN 0.278 nan 8.210 nan 0.000 0.417 299 R N -0.249 120.328 120.500 0.128 0.000 2.081 299 R HA -0.234 4.104 4.340 -0.003 0.000 0.235 299 R C 2.397 178.737 176.300 0.066 0.000 1.131 299 R CA 1.902 58.054 56.100 0.088 0.000 0.960 299 R CB -0.589 29.764 30.300 0.088 0.000 0.856 299 R HN 0.338 nan 8.270 nan 0.000 0.436 300 Y N 1.224 121.530 120.300 0.011 0.000 2.181 300 Y HA -0.240 4.307 4.550 -0.004 0.000 0.288 300 Y C 2.088 177.957 175.900 -0.050 0.000 1.146 300 Y CA 1.485 59.574 58.100 -0.018 0.000 1.164 300 Y CB -0.270 38.184 38.460 -0.011 0.000 0.982 300 Y HN 0.001 nan 8.280 nan 0.000 0.515 301 L N 0.423 121.676 121.223 0.049 0.000 2.017 301 L HA -0.202 4.136 4.340 -0.003 0.000 0.208 301 L C 2.235 178.972 176.870 -0.222 0.000 1.073 301 L CA 2.030 56.840 54.840 -0.049 0.000 0.745 301 L CB -0.605 41.529 42.059 0.124 0.000 0.894 301 L HN 0.171 nan 8.230 nan 0.000 0.432 302 E N -0.435 119.721 120.200 -0.073 0.000 2.106 302 E HA -0.236 4.113 4.350 -0.003 0.000 0.192 302 E C 2.298 178.787 176.600 -0.185 0.000 0.984 302 E CA 1.060 57.428 56.400 -0.055 0.000 0.806 302 E CB -0.330 29.407 29.700 0.061 0.000 0.750 302 E HN 0.513 nan 8.360 nan 0.000 0.458 303 R N 0.849 121.219 120.500 -0.216 0.000 2.092 303 R HA -0.082 4.256 4.340 -0.003 0.000 0.231 303 R C 2.011 178.110 176.300 -0.335 0.000 1.119 303 R CA 1.857 57.819 56.100 -0.230 0.000 0.970 303 R CB -0.074 30.107 30.300 -0.198 0.000 0.864 303 R HN 0.214 nan 8.270 nan 0.000 0.440 304 T N -2.523 111.727 114.554 -0.508 0.000 3.086 304 T HA 0.194 4.543 4.350 -0.003 0.000 0.250 304 T C 0.398 174.741 174.700 -0.596 0.000 1.074 304 T CA -0.331 61.453 62.100 -0.526 0.000 0.988 304 T CB -0.024 68.440 68.868 -0.673 0.000 0.988 304 T HN 0.286 nan 8.240 nan 0.000 0.530 305 R N 0.149 120.168 120.500 -0.803 0.000 3.387 305 R HA -0.163 4.175 4.340 -0.003 0.000 0.254 305 R C 0.901 176.388 176.300 -1.356 0.000 1.006 305 R CA 0.436 55.636 56.100 -1.499 0.000 0.677 305 R CB -2.150 27.562 30.300 -0.981 0.000 1.063 305 R HN 0.343 nan 8.270 nan 0.000 0.453 306 L N 0.473 121.191 121.223 -0.843 0.000 2.151 306 L HA -0.214 4.124 4.340 -0.003 0.000 0.215 306 L C 2.195 178.894 176.870 -0.285 0.000 1.084 306 L CA 2.578 57.168 54.840 -0.417 0.000 0.764 306 L CB -0.382 41.579 42.059 -0.163 0.000 0.891 306 L HN 0.589 nan 8.230 nan 0.000 0.435 307 W N -0.562 120.694 121.300 -0.072 0.000 2.387 307 W HA -0.120 4.538 4.660 -0.002 0.000 0.272 307 W C 1.825 178.318 176.519 -0.042 0.000 1.224 307 W CA 0.968 58.275 57.345 -0.064 0.000 1.210 307 W CB -1.272 28.122 29.460 -0.109 0.000 1.125 307 W HN 0.229 nan 8.180 nan 0.000 0.572 308 E N 0.838 120.954 120.200 -0.139 0.000 2.204 308 E HA -0.157 4.191 4.350 -0.003 0.000 0.194 308 E C 2.200 178.798 176.600 -0.003 0.000 0.989 308 E CA 1.282 57.684 56.400 0.003 0.000 0.824 308 E CB -0.305 29.323 29.700 -0.119 0.000 0.756 308 E HN 0.414 nan 8.360 nan 0.000 0.477 309 R N 0.712 121.181 120.500 -0.052 0.000 2.073 309 R HA -0.081 4.257 4.340 -0.003 0.000 0.234 309 R C 2.449 178.762 176.300 0.022 0.000 1.134 309 R CA 1.185 57.264 56.100 -0.034 0.000 0.952 309 R CB -0.371 29.896 30.300 -0.055 0.000 0.850 309 R HN 0.108 nan 8.270 nan 0.000 0.433 310 A N 1.521 124.377 122.820 0.060 0.000 1.902 310 A HA -0.103 4.215 4.320 -0.003 0.000 0.217 310 A C 2.416 180.074 177.584 0.124 0.000 1.181 310 A CA 1.681 53.777 52.037 0.097 0.000 0.623 310 A CB -0.643 18.433 19.000 0.126 0.000 0.818 310 A HN 0.395 nan 8.150 nan 0.000 0.443 311 A N -0.584 122.320 122.820 0.140 0.000 1.972 311 A HA -0.182 4.136 4.320 -0.003 0.000 0.219 311 A C 2.028 179.681 177.584 0.116 0.000 1.169 311 A CA 1.907 54.032 52.037 0.146 0.000 0.635 311 A CB -0.400 18.700 19.000 0.168 0.000 0.810 311 A HN 0.713 nan 8.150 nan 0.000 0.446 312 E N -0.532 119.720 120.200 0.086 0.000 2.075 312 E HA 0.022 4.370 4.350 -0.003 0.000 0.190 312 E C 1.870 178.533 176.600 0.105 0.000 0.969 312 E CA 0.429 56.869 56.400 0.066 0.000 0.815 312 E CB -0.102 29.602 29.700 0.006 0.000 0.776 312 E HN 0.575 nan 8.360 nan 0.000 0.457 313 L N 0.202 121.485 121.223 0.100 0.000 2.179 313 L HA 0.092 4.431 4.340 -0.003 0.000 0.208 313 L C 2.524 179.585 176.870 0.318 0.000 1.096 313 L CA 0.718 55.669 54.840 0.185 0.000 0.779 313 L CB -0.476 41.627 42.059 0.073 0.000 0.922 313 L HN 0.272 nan 8.230 nan 0.000 0.443 314 G N 1.375 110.310 108.800 0.224 0.000 2.545 314 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.217 314 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.217 314 G C -0.726 174.318 174.900 0.240 0.000 1.218 314 G CA 0.949 46.193 45.100 0.241 0.000 0.787 314 G HN 0.294 nan 8.290 nan 0.000 0.571 315 P HA -0.104 nan 4.420 nan 0.000 0.217 315 P C 1.256 178.644 177.300 0.147 0.000 1.150 315 P CA 1.098 64.279 63.100 0.134 0.000 0.832 315 P CB -0.103 31.667 31.700 0.117 0.000 0.787 316 W N -0.733 120.606 121.300 0.066 0.000 2.402 316 W HA -0.115 4.544 4.660 -0.002 0.000 0.286 316 W C 1.859 178.439 176.519 0.102 0.000 1.221 316 W CA 0.793 58.175 57.345 0.061 0.000 1.257 316 W CB -0.724 28.769 29.460 0.055 0.000 1.120 316 W HN -0.163 nan 8.180 nan 0.000 0.551 317 F N 0.795 120.717 119.950 -0.048 0.000 2.149 317 F HA -0.061 4.464 4.527 -0.003 0.000 0.294 317 F C 2.265 177.873 175.800 -0.320 0.000 1.095 317 F CA 1.983 59.807 58.000 -0.293 0.000 1.276 317 F CB -0.797 38.188 39.000 -0.025 0.000 1.023 317 F HN -0.208 nan 8.300 nan 0.000 0.480 318 M N -0.211 119.253 119.600 -0.226 0.000 2.213 318 M HA -0.173 4.305 4.480 -0.003 0.000 0.263 318 M C 1.931 178.045 176.300 -0.310 0.000 1.062 318 M CA 1.393 56.509 55.300 -0.307 0.000 1.105 318 M CB -0.467 32.068 32.600 -0.109 0.000 1.385 318 M HN 0.052 nan 8.290 nan 0.000 0.417 319 E N 0.778 120.813 120.200 -0.274 0.000 2.152 319 E HA -0.105 4.243 4.350 -0.003 0.000 0.192 319 E C 2.386 178.785 176.600 -0.335 0.000 0.983 319 E CA 1.537 57.787 56.400 -0.250 0.000 0.818 319 E CB -0.244 29.345 29.700 -0.185 0.000 0.758 319 E HN 0.541 nan 8.360 nan 0.000 0.467 320 K N 1.240 121.337 120.400 -0.505 0.000 2.057 320 K HA -0.066 4.252 4.320 -0.003 0.000 0.207 320 K C 2.318 178.668 176.600 -0.415 0.000 1.049 320 K CA 1.264 57.246 56.287 -0.509 0.000 0.931 320 K CB -1.063 31.000 32.500 -0.730 0.000 0.714 320 K HN 0.093 nan 8.250 nan 0.000 0.440 321 L N -0.116 120.802 121.223 -0.509 0.000 2.046 321 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 321 L C 2.996 179.699 176.870 -0.278 0.000 1.077 321 L CA 1.408 55.987 54.840 -0.434 0.000 0.747 321 L CB -0.320 41.406 42.059 -0.556 0.000 0.896 321 L HN 0.366 nan 8.230 nan 0.000 0.432 322 R N 0.062 120.413 120.500 -0.249 0.000 2.120 322 R HA -0.105 4.233 4.340 -0.003 0.000 0.234 322 R C 2.158 178.370 176.300 -0.147 0.000 1.123 322 R CA 1.223 57.220 56.100 -0.170 0.000 0.975 322 R CB -0.390 29.823 30.300 -0.145 0.000 0.866 322 R HN 0.322 nan 8.270 nan 0.000 0.446 323 A N 1.037 123.758 122.820 -0.165 0.000 2.239 323 A HA 0.049 4.367 4.320 -0.003 0.000 0.209 323 A C 0.911 178.423 177.584 -0.120 0.000 1.171 323 A CA 0.173 52.131 52.037 -0.132 0.000 0.768 323 A CB -0.312 18.606 19.000 -0.137 0.000 0.790 323 A HN 0.120 nan 8.150 nan 0.000 0.478 324 I N 1.741 122.229 120.570 -0.136 0.000 2.618 324 I HA 0.081 4.249 4.170 -0.003 0.000 0.284 324 I C -1.633 174.428 176.117 -0.093 0.000 1.146 324 I CA -1.326 59.903 61.300 -0.118 0.000 1.425 324 I CB 1.017 38.936 38.000 -0.134 0.000 1.383 324 I HN 0.140 nan 8.210 nan 0.000 0.562 325 P HA 0.092 nan 4.420 nan 0.000 0.214 325 P C -0.566 176.699 177.300 -0.059 0.000 1.826 325 P CA -0.098 62.966 63.100 -0.061 0.000 0.977 325 P CB 0.312 31.984 31.700 -0.048 0.000 1.930 326 S N 2.732 118.389 115.700 -0.071 0.000 2.605 326 S HA 0.439 4.907 4.470 -0.003 0.000 0.308 326 S C -1.502 173.058 174.600 -0.068 0.000 1.113 326 S CA -1.763 56.393 58.200 -0.074 0.000 1.049 326 S CB 1.383 64.522 63.200 -0.103 0.000 1.001 326 S HN 0.066 nan 8.310 nan 0.000 0.480 327 P HA -0.041 nan 4.420 nan 0.000 0.228 327 P C 0.555 177.826 177.300 -0.048 0.000 1.151 327 P CA 0.666 63.741 63.100 -0.042 0.000 0.770 327 P CB 0.151 31.834 31.700 -0.028 0.000 0.786 328 K N -0.337 120.023 120.400 -0.067 0.000 2.288 328 K HA 0.073 4.392 4.320 -0.003 0.000 0.201 328 K C 1.136 177.686 176.600 -0.084 0.000 1.048 328 K CA 0.309 56.548 56.287 -0.079 0.000 0.956 328 K CB -0.161 32.257 32.500 -0.137 0.000 0.746 328 K HN 0.248 nan 8.250 nan 0.000 0.461 329 I N 1.358 121.875 120.570 -0.089 0.000 2.471 329 I HA -0.044 4.124 4.170 -0.003 0.000 0.286 329 I C 1.669 177.751 176.117 -0.058 0.000 1.079 329 I CA -0.012 61.239 61.300 -0.081 0.000 1.398 329 I CB 1.208 39.153 38.000 -0.091 0.000 1.403 329 I HN 0.188 nan 8.210 nan 0.000 0.530 330 R N 5.569 126.041 120.500 -0.047 0.000 2.072 330 R HA 0.301 4.639 4.340 -0.003 0.000 0.214 330 R C 0.794 177.073 176.300 -0.035 0.000 1.168 330 R CA 0.663 56.742 56.100 -0.035 0.000 1.020 330 R CB 0.033 30.318 30.300 -0.024 0.000 0.914 330 R HN 0.764 nan 8.270 nan 0.000 0.449 331 E N -0.763 119.416 120.200 -0.034 0.000 2.392 331 E HA 0.527 4.875 4.350 -0.003 0.000 0.279 331 E C -1.955 174.624 176.600 -0.034 0.000 0.964 331 E CA -0.659 55.721 56.400 -0.033 0.000 0.777 331 E CB 2.566 32.254 29.700 -0.021 0.000 1.249 331 E HN 0.071 nan 8.360 nan 0.000 0.449 332 V N 3.495 123.384 119.914 -0.042 0.000 2.604 332 V HA 0.674 4.792 4.120 -0.003 0.000 0.305 332 V C -0.323 175.757 176.094 -0.023 0.000 1.043 332 V CA -0.526 61.748 62.300 -0.044 0.000 0.888 332 V CB 1.591 33.357 31.823 -0.096 0.000 0.995 332 V HN 0.730 nan 8.190 nan 0.000 0.429 333 R N 2.748 123.251 120.500 0.004 0.000 2.766 333 R HA 0.949 5.287 4.340 -0.003 0.000 0.270 333 R C -0.195 176.136 176.300 0.052 0.000 1.035 333 R CA -0.466 55.647 56.100 0.022 0.000 0.911 333 R CB 2.039 32.355 30.300 0.026 0.000 1.243 333 R HN 1.247 nan 8.270 nan 0.000 0.460 334 G N 0.045 108.881 108.800 0.059 0.000 2.357 334 G HA2 0.244 4.202 3.960 -0.003 0.000 0.289 334 G HA3 0.244 4.202 3.960 -0.003 0.000 0.289 334 G C -1.601 173.340 174.900 0.069 0.000 1.302 334 G CA -0.878 44.271 45.100 0.082 0.000 0.936 334 G HN 0.463 nan 8.290 nan 0.000 0.513 335 M N 0.654 120.304 119.600 0.083 0.000 2.386 335 M HA 0.527 5.005 4.480 -0.003 0.000 0.293 335 M C 0.911 177.275 176.300 0.106 0.000 1.120 335 M CA 0.454 55.786 55.300 0.054 0.000 0.909 335 M CB 1.845 34.451 32.600 0.009 0.000 1.661 335 M HN 2.402 nan 8.290 nan 0.000 0.452 336 G N 2.346 111.215 108.800 0.115 0.000 2.634 336 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.309 336 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.309 336 G C 0.090 175.084 174.900 0.157 0.000 1.265 336 G CA 0.037 45.225 45.100 0.147 0.000 0.998 336 G HN 0.703 nan 8.290 nan 0.000 0.551 337 L N 0.478 121.789 121.223 0.146 0.000 2.805 337 L HA 0.435 4.773 4.340 -0.003 0.000 0.237 337 L C 1.091 178.059 176.870 0.163 0.000 1.252 337 L CA 0.010 54.937 54.840 0.145 0.000 1.064 337 L CB -0.031 42.078 42.059 0.084 0.000 1.361 337 L HN 0.484 nan 8.230 nan 0.000 0.474 338 M N 1.391 121.091 119.600 0.166 0.000 2.131 338 M HA 0.418 4.896 4.480 -0.003 0.000 0.345 338 M C -1.552 174.853 176.300 0.175 0.000 1.060 338 M CA -0.253 55.142 55.300 0.158 0.000 1.011 338 M CB 0.880 33.563 32.600 0.138 0.000 1.328 338 M HN -0.140 nan 8.290 nan 0.000 0.396 339 V N 3.012 123.069 119.914 0.237 0.000 2.735 339 V HA 0.893 5.011 4.120 -0.003 0.000 0.310 339 V C 0.146 176.397 176.094 0.262 0.000 1.061 339 V CA -0.736 61.722 62.300 0.264 0.000 0.913 339 V CB 2.138 34.178 31.823 0.363 0.000 1.005 339 V HN 0.842 nan 8.190 nan 0.000 0.428 340 G N 2.788 111.688 108.800 0.166 0.000 2.643 340 G HA2 0.626 4.584 3.960 -0.003 0.000 0.305 340 G HA3 0.626 4.584 3.960 -0.003 0.000 0.305 340 G C -1.829 173.123 174.900 0.087 0.000 1.387 340 G CA -0.566 44.590 45.100 0.093 0.000 0.982 340 G HN 0.580 nan 8.290 nan 0.000 0.501 341 L N 1.459 122.731 121.223 0.082 0.000 2.294 341 L HA 0.545 4.883 4.340 -0.003 0.000 0.283 341 L C 0.072 176.945 176.870 0.004 0.000 1.015 341 L CA -0.759 54.115 54.840 0.057 0.000 0.831 341 L CB 1.324 43.462 42.059 0.132 0.000 1.217 341 L HN 0.571 nan 8.230 nan 0.000 0.420 342 E N 5.012 125.207 120.200 -0.008 0.000 2.200 342 E HA 0.450 4.798 4.350 -0.003 0.000 0.283 342 E C -1.181 175.405 176.600 -0.024 0.000 1.015 342 E CA -0.488 55.905 56.400 -0.013 0.000 0.819 342 E CB 0.871 30.565 29.700 -0.009 0.000 1.081 342 E HN 0.697 nan 8.360 nan 0.000 0.397 343 L N 3.170 124.381 121.223 -0.020 0.000 2.347 343 L HA 0.439 4.777 4.340 -0.003 0.000 0.268 343 L C 0.564 177.428 176.870 -0.009 0.000 1.019 343 L CA -0.911 53.909 54.840 -0.033 0.000 0.806 343 L CB 0.857 42.887 42.059 -0.048 0.000 1.339 343 L HN 0.412 nan 8.230 nan 0.000 0.463 344 K N 0.519 120.913 120.400 -0.009 0.000 2.811 344 K HA 0.192 4.510 4.320 -0.003 0.000 0.217 344 K C -0.814 175.804 176.600 0.030 0.000 1.115 344 K CA -0.076 56.215 56.287 0.006 0.000 1.179 344 K CB 0.088 32.586 32.500 -0.002 0.000 0.994 344 K HN 0.616 nan 8.250 nan 0.000 0.464 345 E N -1.237 118.995 120.200 0.052 0.000 2.388 345 E HA 0.209 4.557 4.350 -0.003 0.000 0.269 345 E C -1.365 175.299 176.600 0.106 0.000 1.172 345 E CA -1.210 55.241 56.400 0.084 0.000 0.887 345 E CB 0.516 30.292 29.700 0.125 0.000 1.544 345 E HN -0.179 nan 8.360 nan 0.000 0.451 346 K N 0.154 120.618 120.400 0.107 0.000 2.368 346 K HA 0.360 4.678 4.320 -0.003 0.000 0.282 346 K C 0.489 177.183 176.600 0.157 0.000 1.035 346 K CA 0.541 56.882 56.287 0.090 0.000 0.973 346 K CB 1.282 33.805 32.500 0.038 0.000 0.957 346 K HN 0.585 nan 8.250 nan 0.000 0.474 347 A N 3.424 126.327 122.820 0.138 0.000 1.897 347 A HA -0.111 4.207 4.320 -0.003 0.000 0.215 347 A C 2.234 179.889 177.584 0.118 0.000 1.181 347 A CA 1.597 53.748 52.037 0.191 0.000 0.620 347 A CB -0.519 18.536 19.000 0.092 0.000 0.821 347 A HN 0.863 nan 8.150 nan 0.000 0.443 348 A N 0.693 123.535 122.820 0.036 0.000 1.929 348 A HA -0.204 4.114 4.320 -0.003 0.000 0.221 348 A C 0.280 177.822 177.584 -0.070 0.000 1.211 348 A CA 2.412 54.443 52.037 -0.010 0.000 0.657 348 A CB -1.948 17.041 19.000 -0.020 0.000 0.827 348 A HN 0.463 nan 8.150 nan 0.000 0.462 349 P HA -0.128 nan 4.420 nan 0.000 0.217 349 P C 0.946 178.056 177.300 -0.317 0.000 1.150 349 P CA 1.223 64.146 63.100 -0.295 0.000 0.832 349 P CB -0.184 31.244 31.700 -0.454 0.000 0.787 350 Y N -1.138 119.174 120.300 0.021 0.000 2.242 350 Y HA -0.094 4.454 4.550 -0.003 0.000 0.291 350 Y C 2.308 178.238 175.900 0.049 0.000 1.137 350 Y CA 0.616 58.738 58.100 0.035 0.000 1.181 350 Y CB -0.845 37.632 38.460 0.027 0.000 0.989 350 Y HN -0.129 nan 8.280 nan 0.000 0.527 351 I N -0.310 120.348 120.570 0.147 0.000 2.286 351 I HA -0.330 3.838 4.170 -0.003 0.000 0.248 351 I C 2.578 178.758 176.117 0.106 0.000 1.115 351 I CA 1.108 62.478 61.300 0.117 0.000 1.392 351 I CB -0.581 37.468 38.000 0.081 0.000 1.065 351 I HN 0.225 nan 8.210 nan 0.000 0.418 352 A N 1.065 123.909 122.820 0.040 0.000 1.902 352 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 352 A C 2.402 180.027 177.584 0.069 0.000 1.181 352 A CA 1.356 53.401 52.037 0.015 0.000 0.623 352 A CB -0.496 18.474 19.000 -0.050 0.000 0.818 352 A HN 0.330 nan 8.150 nan 0.000 0.443 353 R N -0.561 119.991 120.500 0.087 0.000 2.075 353 R HA 0.016 4.354 4.340 -0.003 0.000 0.232 353 R C 2.055 178.492 176.300 0.229 0.000 1.126 353 R CA 1.214 57.398 56.100 0.139 0.000 0.963 353 R CB -0.560 29.842 30.300 0.170 0.000 0.858 353 R HN 0.478 nan 8.270 nan 0.000 0.435 354 L N 0.834 122.200 121.223 0.239 0.000 2.042 354 L HA -0.240 4.098 4.340 -0.003 0.000 0.210 354 L C 2.731 179.757 176.870 0.259 0.000 1.076 354 L CA 1.610 56.611 54.840 0.269 0.000 0.749 354 L CB -0.455 41.731 42.059 0.213 0.000 0.893 354 L HN 0.351 nan 8.230 nan 0.000 0.432 355 E N 0.096 120.429 120.200 0.221 0.000 2.015 355 E HA -0.210 4.138 4.350 -0.003 0.000 0.191 355 E C 2.207 178.940 176.600 0.222 0.000 0.991 355 E CA 0.916 57.470 56.400 0.256 0.000 0.802 355 E CB 0.177 30.019 29.700 0.238 0.000 0.759 355 E HN 0.233 nan 8.360 nan 0.000 0.447 356 K N 0.425 120.913 120.400 0.147 0.000 2.057 356 K HA -0.152 4.167 4.320 -0.003 0.000 0.207 356 K C 1.922 178.527 176.600 0.008 0.000 1.049 356 K CA 1.611 57.948 56.287 0.084 0.000 0.931 356 K CB -0.112 32.422 32.500 0.057 0.000 0.714 356 K HN 0.341 nan 8.250 nan 0.000 0.440 357 E N -1.090 119.093 120.200 -0.029 0.000 2.460 357 E HA 0.029 4.377 4.350 -0.003 0.000 0.200 357 E C 0.915 177.199 176.600 -0.527 0.000 1.011 357 E CA 0.174 56.426 56.400 -0.246 0.000 0.912 357 E CB 0.400 29.936 29.700 -0.272 0.000 0.953 357 E HN 0.361 nan 8.360 nan 0.000 0.494 358 H N -0.227 118.858 119.070 0.025 0.000 3.398 358 H HA 0.249 4.803 4.556 -0.004 0.000 0.260 358 H C -0.102 175.211 175.328 -0.025 0.000 1.189 358 H CA -0.113 55.940 56.048 0.009 0.000 1.145 358 H CB 0.881 30.670 29.762 0.046 0.000 1.599 358 H HN -0.075 nan 8.280 nan 0.000 0.615 359 R N 0.596 121.109 120.500 0.022 0.000 3.416 359 R HA -0.110 4.228 4.340 -0.003 0.000 0.263 359 R C -0.775 175.610 176.300 0.143 0.000 1.053 359 R CA 0.183 56.207 56.100 -0.126 0.000 0.705 359 R CB -2.896 27.122 30.300 -0.471 0.000 1.124 359 R HN 0.055 nan 8.270 nan 0.000 0.444 360 V N 1.829 121.894 119.914 0.251 0.000 2.380 360 V HA 0.353 4.472 4.120 -0.003 0.000 0.286 360 V C 0.686 176.917 176.094 0.227 0.000 1.015 360 V CA -0.652 61.782 62.300 0.224 0.000 0.834 360 V CB 1.992 33.932 31.823 0.194 0.000 1.009 360 V HN 0.164 nan 8.190 nan 0.000 0.428 361 L N 4.864 126.194 121.223 0.179 0.000 2.281 361 L HA 0.818 5.156 4.340 -0.003 0.000 0.285 361 L C 0.500 177.410 176.870 0.067 0.000 1.074 361 L CA 0.108 54.999 54.840 0.085 0.000 0.817 361 L CB 1.093 43.128 42.059 -0.039 0.000 1.168 361 L HN 0.732 nan 8.230 nan 0.000 0.434 362 A N 4.640 127.485 122.820 0.042 0.000 2.437 362 A HA 0.949 5.267 4.320 -0.003 0.000 0.288 362 A C -0.750 176.757 177.584 -0.129 0.000 1.201 362 A CA -0.638 51.371 52.037 -0.048 0.000 0.795 362 A CB 1.533 20.485 19.000 -0.080 0.000 1.359 362 A HN 0.597 nan 8.150 nan 0.000 0.435 363 L N -0.864 120.212 121.223 -0.246 0.000 2.235 363 L HA 0.585 4.923 4.340 -0.003 0.000 0.260 363 L C -0.108 176.630 176.870 -0.219 0.000 1.025 363 L CA -0.705 53.987 54.840 -0.246 0.000 0.836 363 L CB 1.666 43.493 42.059 -0.387 0.000 1.395 363 L HN 0.799 nan 8.230 nan 0.000 0.443 364 Q N -0.495 119.214 119.800 -0.152 0.000 2.378 364 Q HA 0.731 5.069 4.340 -0.003 0.000 0.276 364 Q C -0.868 175.083 176.000 -0.082 0.000 1.083 364 Q CA -0.637 55.109 55.803 -0.095 0.000 0.856 364 Q CB 2.413 31.139 28.738 -0.020 0.000 1.383 364 Q HN 0.690 nan 8.270 nan 0.000 0.458 365 A N 0.602 123.393 122.820 -0.049 0.000 2.843 365 A HA 0.643 4.961 4.320 -0.003 0.000 0.248 365 A C -0.181 177.405 177.584 0.003 0.000 0.904 365 A CA 0.256 52.279 52.037 -0.023 0.000 1.091 365 A CB 0.177 19.156 19.000 -0.036 0.000 1.208 365 A HN 0.804 nan 8.150 nan 0.000 0.476 366 G N 0.429 109.241 108.800 0.019 0.000 2.428 366 G HA2 0.175 4.133 3.960 -0.003 0.000 0.681 366 G HA3 0.175 4.133 3.960 -0.003 0.000 0.681 366 G C -1.857 173.060 174.900 0.028 0.000 1.340 366 G CA -0.068 45.050 45.100 0.030 0.000 0.915 366 G HN 0.091 nan 8.290 nan 0.000 0.645 367 P HA -0.149 nan 4.420 nan 0.000 0.219 367 P C 1.347 178.669 177.300 0.038 0.000 1.144 367 P CA 2.506 65.628 63.100 0.036 0.000 0.806 367 P CB -0.031 31.691 31.700 0.036 0.000 0.771 368 T N -4.565 110.007 114.554 0.031 0.000 3.084 368 T HA 0.321 4.669 4.350 -0.003 0.000 0.270 368 T C 0.250 174.961 174.700 0.018 0.000 1.008 368 T CA -0.366 61.754 62.100 0.034 0.000 0.900 368 T CB -0.216 68.669 68.868 0.027 0.000 1.084 368 T HN -0.186 nan 8.240 nan 0.000 0.538 369 V N 2.227 122.143 119.914 0.003 0.000 2.444 369 V HA 0.498 4.616 4.120 -0.003 0.000 0.294 369 V C -0.338 175.717 176.094 -0.066 0.000 1.022 369 V CA -1.146 61.141 62.300 -0.023 0.000 0.850 369 V CB 1.767 33.577 31.823 -0.021 0.000 0.992 369 V HN 0.449 nan 8.190 nan 0.000 0.426 370 I N 5.181 125.687 120.570 -0.106 0.000 2.342 370 I HA 0.494 4.662 4.170 -0.003 0.000 0.291 370 I C 0.344 176.199 176.117 -0.437 0.000 1.010 370 I CA -0.214 60.930 61.300 -0.260 0.000 1.308 370 I CB 0.968 38.819 38.000 -0.249 0.000 1.400 370 I HN 0.575 nan 8.210 nan 0.000 0.488 371 R N 6.213 126.409 120.500 -0.506 0.000 2.514 371 R HA 0.585 4.923 4.340 -0.003 0.000 0.301 371 R C -1.776 174.156 176.300 -0.614 0.000 0.962 371 R CA -0.464 55.383 56.100 -0.422 0.000 0.882 371 R CB 1.150 31.325 30.300 -0.209 0.000 1.143 371 R HN 0.341 nan 8.270 nan 0.000 0.452 372 F N 4.950 124.931 119.950 0.051 0.000 2.467 372 F HA 0.419 4.944 4.527 -0.003 0.000 0.336 372 F C -0.040 175.788 175.800 0.046 0.000 1.123 372 F CA -0.746 57.298 58.000 0.075 0.000 0.964 372 F CB 1.759 40.885 39.000 0.211 0.000 1.136 372 F HN 0.255 nan 8.300 nan 0.000 0.447 373 L N 4.940 126.247 121.223 0.141 0.000 2.783 373 L HA 0.330 4.668 4.340 -0.003 0.000 0.265 373 L C -2.686 174.220 176.870 0.061 0.000 1.398 373 L CA -1.602 53.289 54.840 0.085 0.000 0.802 373 L CB 0.735 42.809 42.059 0.025 0.000 1.126 373 L HN 0.304 nan 8.230 nan 0.000 0.529 374 P HA 0.187 nan 4.420 nan 0.000 0.272 374 P C -2.413 174.880 177.300 -0.011 0.000 1.223 374 P CA -1.125 61.984 63.100 0.014 0.000 0.784 374 P CB 0.046 31.725 31.700 -0.036 0.000 0.923 375 P HA 0.059 nan 4.420 nan 0.000 0.267 375 P C 0.702 177.983 177.300 -0.031 0.000 1.200 375 P CA 0.302 63.367 63.100 -0.060 0.000 0.772 375 P CB 0.258 31.898 31.700 -0.099 0.000 0.855 376 L N 2.456 123.672 121.223 -0.011 0.000 2.456 376 L HA -0.088 4.250 4.340 -0.003 0.000 0.224 376 L C 1.764 178.628 176.870 -0.009 0.000 1.148 376 L CA 0.774 55.616 54.840 0.003 0.000 0.825 376 L CB -0.638 41.440 42.059 0.031 0.000 0.937 376 L HN 0.309 nan 8.230 nan 0.000 0.450 377 V N -2.978 116.930 119.914 -0.010 0.000 3.623 377 V HA 0.118 4.236 4.120 -0.003 0.000 0.271 377 V C 1.194 177.273 176.094 -0.026 0.000 1.248 377 V CA -0.343 61.953 62.300 -0.007 0.000 1.156 377 V CB -0.501 31.327 31.823 0.009 0.000 0.870 377 V HN 0.218 nan 8.190 nan 0.000 0.453 378 I N 1.934 122.479 120.570 -0.041 0.000 2.880 378 I HA 0.070 4.238 4.170 -0.003 0.000 0.296 378 I C 0.685 176.761 176.117 -0.069 0.000 1.220 378 I CA 0.284 61.550 61.300 -0.056 0.000 1.435 378 I CB 0.514 38.464 38.000 -0.083 0.000 1.339 378 I HN 0.300 nan 8.210 nan 0.000 0.583 379 E N 5.954 126.116 120.200 -0.063 0.000 2.373 379 E HA 0.089 4.437 4.350 -0.003 0.000 0.263 379 E C 0.921 177.466 176.600 -0.092 0.000 1.073 379 E CA 0.307 56.663 56.400 -0.073 0.000 0.894 379 E CB 0.942 30.610 29.700 -0.054 0.000 1.008 379 E HN 0.657 nan 8.360 nan 0.000 0.420 380 K N 2.120 122.440 120.400 -0.133 0.000 2.057 380 K HA -0.189 4.129 4.320 -0.003 0.000 0.207 380 K C 2.142 178.713 176.600 -0.049 0.000 1.049 380 K CA 2.233 58.406 56.287 -0.189 0.000 0.931 380 K CB -1.409 30.854 32.500 -0.396 0.000 0.714 380 K HN 0.619 nan 8.250 nan 0.000 0.440 381 E N 1.840 122.013 120.200 -0.045 0.000 2.160 381 E HA -0.246 4.102 4.350 -0.003 0.000 0.195 381 E C 1.980 178.597 176.600 0.029 0.000 0.991 381 E CA 1.558 57.965 56.400 0.010 0.000 0.810 381 E CB -0.723 28.972 29.700 -0.010 0.000 0.742 381 E HN 0.706 nan 8.360 nan 0.000 0.466 382 D N -0.233 120.164 120.400 -0.004 0.000 2.183 382 D HA 0.012 4.650 4.640 -0.003 0.000 0.203 382 D C 2.064 178.356 176.300 -0.013 0.000 0.969 382 D CA 0.533 54.525 54.000 -0.014 0.000 0.842 382 D CB -0.026 40.749 40.800 -0.041 0.000 0.957 382 D HN 0.422 nan 8.370 nan 0.000 0.484 383 L N 0.888 122.103 121.223 -0.014 0.000 2.109 383 L HA -0.106 4.232 4.340 -0.003 0.000 0.207 383 L C 2.260 179.248 176.870 0.196 0.000 1.086 383 L CA 0.935 55.749 54.840 -0.045 0.000 0.760 383 L CB -0.232 41.789 42.059 -0.064 0.000 0.910 383 L HN 0.030 nan 8.230 nan 0.000 0.437 384 E N 0.182 120.551 120.200 0.282 0.000 2.077 384 E HA -0.248 4.100 4.350 -0.003 0.000 0.193 384 E C 2.522 179.192 176.600 0.117 0.000 0.989 384 E CA 1.369 57.921 56.400 0.254 0.000 0.800 384 E CB -0.257 29.612 29.700 0.282 0.000 0.746 384 E HN 0.508 nan 8.360 nan 0.000 0.452 385 R N 1.434 121.986 120.500 0.086 0.000 2.096 385 R HA -0.084 4.254 4.340 -0.003 0.000 0.235 385 R C 2.427 178.749 176.300 0.037 0.000 1.127 385 R CA 1.490 57.620 56.100 0.050 0.000 0.968 385 R CB -1.640 28.683 30.300 0.037 0.000 0.861 385 R HN 0.064 nan 8.270 nan 0.000 0.440 386 V N 0.645 120.591 119.914 0.052 0.000 2.287 386 V HA -0.256 3.862 4.120 -0.003 0.000 0.248 386 V C 2.611 178.719 176.094 0.023 0.000 1.053 386 V CA 2.042 64.376 62.300 0.056 0.000 1.027 386 V CB -0.417 31.447 31.823 0.069 0.000 0.646 386 V HN 0.434 nan 8.190 nan 0.000 0.447 387 V N 0.213 120.149 119.914 0.037 0.000 2.287 387 V HA -0.305 3.813 4.120 -0.003 0.000 0.248 387 V C 2.581 178.621 176.094 -0.090 0.000 1.053 387 V CA 2.389 64.642 62.300 -0.078 0.000 1.027 387 V CB -0.754 30.997 31.823 -0.120 0.000 0.646 387 V HN 0.676 nan 8.190 nan 0.000 0.447 388 E N 1.071 121.236 120.200 -0.058 0.000 2.085 388 E HA -0.216 4.132 4.350 -0.003 0.000 0.194 388 E C 2.050 178.562 176.600 -0.146 0.000 0.994 388 E CA 1.902 58.261 56.400 -0.068 0.000 0.801 388 E CB -0.541 29.147 29.700 -0.020 0.000 0.743 388 E HN 0.522 nan 8.360 nan 0.000 0.453 389 A N 0.047 122.741 122.820 -0.210 0.000 1.930 389 A HA -0.100 4.218 4.320 -0.003 0.000 0.217 389 A C 2.521 179.882 177.584 -0.372 0.000 1.175 389 A CA 1.567 53.281 52.037 -0.539 0.000 0.627 389 A CB -0.678 18.103 19.000 -0.366 0.000 0.815 389 A HN 0.204 nan 8.150 nan 0.000 0.443 390 V N 0.150 119.971 119.914 -0.155 0.000 2.307 390 V HA -0.233 3.885 4.120 -0.003 0.000 0.245 390 V C 2.662 178.693 176.094 -0.106 0.000 1.045 390 V CA 2.165 64.418 62.300 -0.078 0.000 1.024 390 V CB -0.798 31.003 31.823 -0.036 0.000 0.651 390 V HN 0.653 nan 8.190 nan 0.000 0.449 391 R N 0.340 120.771 120.500 -0.115 0.000 2.083 391 R HA -0.191 4.147 4.340 -0.003 0.000 0.237 391 R C 2.316 178.575 176.300 -0.068 0.000 1.137 391 R CA 1.861 57.904 56.100 -0.095 0.000 0.951 391 R CB -0.495 29.754 30.300 -0.086 0.000 0.851 391 R HN 0.476 nan 8.270 nan 0.000 0.434 392 A N 0.803 123.577 122.820 -0.078 0.000 1.883 392 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 392 A C 2.287 179.904 177.584 0.055 0.000 1.186 392 A CA 2.052 54.085 52.037 -0.007 0.000 0.624 392 A CB -0.892 18.110 19.000 0.003 0.000 0.822 392 A HN 0.379 nan 8.150 nan 0.000 0.444 393 V N -2.206 117.730 119.914 0.037 0.000 2.626 393 V HA -0.076 4.042 4.120 -0.003 0.000 0.252 393 V C 1.981 178.175 176.094 0.166 0.000 1.067 393 V CA 1.806 64.204 62.300 0.163 0.000 1.081 393 V CB -0.859 31.091 31.823 0.212 0.000 0.686 393 V HN 0.434 nan 8.190 nan 0.000 0.468 394 L N 0.743 121.957 121.223 -0.016 0.000 2.558 394 L HA 0.437 4.775 4.340 -0.003 0.000 0.225 394 L C 1.837 178.688 176.870 -0.032 0.000 1.128 394 L CA 0.293 55.041 54.840 -0.152 0.000 0.868 394 L CB -0.684 41.211 42.059 -0.274 0.000 1.006 394 L HN 0.400 nan 8.230 nan 0.000 0.454 395 A N 0.000 122.832 122.820 0.020 0.000 2.254 395 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 395 A CA 0.000 52.053 52.037 0.026 0.000 0.836 395 A CB 0.000 19.019 19.000 0.031 0.000 0.831 395 A HN 0.000 nan 8.150 nan 0.000 0.486