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 1ouq_1_F DATA FIRST_RESID 20 DATA SEQUENCE SDEVRKNLMD MFRDRQAFSE HTWKMLLSVC RSWAAWCKLN NRKWFPAEPE DATA SEQUENCE DVRDYLLYLQ ARGLAVKTIQ QHLGQLNMLH RRSGLPRPSD SNAVSLVMRR DATA SEQUENCE IRKENVDAGE RAKQALAFER TDFDQVRSLM ENSDRCQDIR NLAFLGIAYN DATA SEQUENCE TLLRIAEIAR IRVKDISRTD GGRMLIHIGR TKTLVSTAGV EKALSLGVTK DATA SEQUENCE LVERWISVSG VADDPNNYLF CRVRKNGVAA PSATSQLSTR ALEGIFEATH DATA SEQUENCE RLIYGAKDDS GQRYLAWSGH SARVGAARDM ARAGVSIPEI MQAGGWTNVN DATA SEQUENCE IVMNYIRNLD SETGAMVRLL ED 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.606 174.600 0.010 0.000 1.055 20 S CA 0.000 58.202 58.200 0.004 0.000 1.107 20 S CB 0.000 63.201 63.200 0.001 0.000 0.593 21 D N 1.479 121.884 120.400 0.010 0.000 2.106 21 D HA -0.046 4.593 4.640 -0.001 0.000 0.203 21 D C 1.377 177.688 176.300 0.018 0.000 0.977 21 D CA 1.253 55.260 54.000 0.012 0.000 0.844 21 D CB -0.067 40.739 40.800 0.010 0.000 1.002 21 D HN 0.695 nan 8.370 nan 0.000 0.461 22 E N 0.710 120.921 120.200 0.020 0.000 2.114 22 E HA -0.175 4.175 4.350 -0.001 0.000 0.199 22 E C 2.291 178.915 176.600 0.039 0.000 1.008 22 E CA 0.951 57.368 56.400 0.028 0.000 0.810 22 E CB -0.038 29.676 29.700 0.024 0.000 0.739 22 E HN 0.076 nan 8.360 nan 0.000 0.456 23 V N 1.581 121.518 119.914 0.039 0.000 2.427 23 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 23 V C 2.313 178.451 176.094 0.073 0.000 1.051 23 V CA 2.164 64.501 62.300 0.062 0.000 1.048 23 V CB -0.680 31.179 31.823 0.060 0.000 0.666 23 V HN 0.336 nan 8.190 nan 0.000 0.456 24 R N 0.351 120.880 120.500 0.047 0.000 2.276 24 R HA -0.037 4.303 4.340 -0.001 0.000 0.203 24 R C 2.068 178.383 176.300 0.025 0.000 1.017 24 R CA 0.854 56.970 56.100 0.026 0.000 1.010 24 R CB -0.213 30.090 30.300 0.004 0.000 0.900 24 R HN 0.276 nan 8.270 nan 0.000 0.469 25 K N 1.103 121.526 120.400 0.039 0.000 2.202 25 K HA 0.038 4.358 4.320 -0.001 0.000 0.201 25 K C 1.086 177.729 176.600 0.072 0.000 1.051 25 K CA 0.581 56.895 56.287 0.044 0.000 0.977 25 K CB 0.051 32.572 32.500 0.036 0.000 0.792 25 K HN 0.145 nan 8.250 nan 0.000 0.469 26 N N 1.461 120.212 118.700 0.084 0.000 2.084 26 N HA -0.152 4.588 4.740 -0.001 0.000 0.190 26 N C 1.736 177.346 175.510 0.167 0.000 1.030 26 N CA 0.759 53.876 53.050 0.113 0.000 0.849 26 N CB -0.237 38.314 38.487 0.106 0.000 1.012 26 N HN 0.057 nan 8.380 nan 0.000 0.423 27 L N 1.082 122.407 121.223 0.170 0.000 1.994 27 L HA 0.034 4.374 4.340 -0.001 0.000 0.208 27 L C 2.326 179.382 176.870 0.310 0.000 1.071 27 L CA 1.286 56.283 54.840 0.262 0.000 0.745 27 L CB -1.015 41.130 42.059 0.142 0.000 0.892 27 L HN 0.189 nan 8.230 nan 0.000 0.431 28 M N -0.962 118.712 119.600 0.123 0.000 2.195 28 M HA -0.276 4.204 4.480 -0.001 0.000 0.260 28 M C 1.631 178.035 176.300 0.173 0.000 1.066 28 M CA 1.747 57.097 55.300 0.083 0.000 1.089 28 M CB -0.178 32.433 32.600 0.018 0.000 1.377 28 M HN 0.209 nan 8.290 nan 0.000 0.411 29 D N -0.342 120.158 120.400 0.167 0.000 2.144 29 D HA -0.188 4.451 4.640 -0.001 0.000 0.199 29 D C 1.793 178.195 176.300 0.170 0.000 0.984 29 D CA 1.237 55.320 54.000 0.138 0.000 0.834 29 D CB -0.027 40.842 40.800 0.115 0.000 0.955 29 D HN 0.367 nan 8.370 nan 0.000 0.465 30 M N -0.859 118.906 119.600 0.276 0.000 2.077 30 M HA -0.133 4.347 4.480 -0.001 0.000 0.261 30 M C 1.374 177.803 176.300 0.215 0.000 1.070 30 M CA 1.329 56.809 55.300 0.299 0.000 1.125 30 M CB -0.080 32.767 32.600 0.412 0.000 1.339 30 M HN -0.056 nan 8.290 nan 0.000 0.409 31 F N 0.402 120.427 119.950 0.125 0.000 2.126 31 F HA -0.164 4.363 4.527 -0.001 0.000 0.299 31 F C 2.634 178.374 175.800 -0.100 0.000 1.096 31 F CA 1.795 59.785 58.000 -0.017 0.000 1.255 31 F CB -0.986 38.024 39.000 0.016 0.000 0.997 31 F HN 0.230 nan 8.300 nan 0.000 0.479 32 R N 0.235 120.824 120.500 0.147 0.000 2.193 32 R HA -0.136 4.204 4.340 -0.001 0.000 0.229 32 R C 0.230 176.506 176.300 -0.041 0.000 1.110 32 R CA 1.686 57.808 56.100 0.037 0.000 0.988 32 R CB -0.225 30.100 30.300 0.043 0.000 0.871 32 R HN 0.178 nan 8.270 nan 0.000 0.458 33 D N -0.211 120.149 120.400 -0.066 0.000 2.623 33 D HA 0.035 4.675 4.640 -0.001 0.000 0.252 33 D C 0.785 176.940 176.300 -0.241 0.000 1.294 33 D CA -0.131 53.786 54.000 -0.139 0.000 0.824 33 D CB 0.503 41.231 40.800 -0.120 0.000 1.070 33 D HN 0.365 nan 8.370 nan 0.000 0.487 34 R N 0.385 120.704 120.500 -0.301 0.000 2.154 34 R HA -0.204 4.136 4.340 -0.001 0.000 0.248 34 R C 1.062 177.145 176.300 -0.362 0.000 1.155 34 R CA 1.209 57.023 56.100 -0.477 0.000 0.979 34 R CB -0.544 29.046 30.300 -1.183 0.000 0.869 34 R HN 0.026 nan 8.270 nan 0.000 0.452 35 Q N 0.685 120.306 119.800 -0.297 0.000 2.515 35 Q HA 0.118 4.458 4.340 -0.001 0.000 0.212 35 Q C 1.778 177.673 176.000 -0.176 0.000 0.970 35 Q CA 1.010 56.699 55.803 -0.190 0.000 0.941 35 Q CB 0.250 28.901 28.738 -0.146 0.000 0.998 35 Q HN 0.543 nan 8.270 nan 0.000 0.518 36 A N -0.334 122.286 122.820 -0.333 0.000 2.067 36 A HA 0.065 4.385 4.320 -0.001 0.000 0.217 36 A C 0.250 177.618 177.584 -0.360 0.000 1.156 36 A CA 0.515 52.297 52.037 -0.426 0.000 0.683 36 A CB 0.038 18.628 19.000 -0.683 0.000 0.808 36 A HN 0.286 nan 8.150 nan 0.000 0.455 37 F N -1.011 119.009 119.950 0.116 0.000 2.497 37 F HA 0.463 4.990 4.527 -0.000 0.000 0.331 37 F C 1.029 176.925 175.800 0.160 0.000 1.060 37 F CA -0.826 57.276 58.000 0.170 0.000 0.989 37 F CB 1.254 40.438 39.000 0.308 0.000 1.245 37 F HN -0.070 nan 8.300 nan 0.000 0.486 38 S N 0.775 116.684 115.700 0.349 0.000 2.549 38 S HA 0.014 4.483 4.470 -0.001 0.000 0.283 38 S C 1.126 175.859 174.600 0.223 0.000 1.320 38 S CA -0.481 57.844 58.200 0.209 0.000 1.058 38 S CB 0.443 63.751 63.200 0.179 0.000 0.882 38 S HN 0.735 nan 8.310 nan 0.000 0.498 39 E N 3.034 123.276 120.200 0.069 0.000 2.171 39 E HA -0.268 4.082 4.350 -0.001 0.000 0.197 39 E C 1.200 177.837 176.600 0.063 0.000 0.997 39 E CA 1.964 58.392 56.400 0.047 0.000 0.810 39 E CB -0.564 29.065 29.700 -0.118 0.000 0.738 39 E HN 0.945 nan 8.360 nan 0.000 0.467 40 H N 0.076 119.221 119.070 0.125 0.000 2.495 40 H HA 0.023 4.579 4.556 -0.000 0.000 0.287 40 H C 1.689 177.043 175.328 0.044 0.000 1.033 40 H CA 1.327 57.420 56.048 0.076 0.000 1.307 40 H CB 0.323 30.118 29.762 0.055 0.000 1.401 40 H HN 0.155 nan 8.280 nan 0.000 0.555 41 T N -0.508 114.140 114.554 0.158 0.000 2.851 41 T HA -0.143 4.206 4.350 -0.001 0.000 0.262 41 T C 1.344 175.933 174.700 -0.185 0.000 1.043 41 T CA 0.880 62.969 62.100 -0.018 0.000 1.140 41 T CB -0.242 68.603 68.868 -0.038 0.000 0.872 41 T HN 0.402 nan 8.240 nan 0.000 0.446 42 W N 2.005 123.308 121.300 0.005 0.000 2.333 42 W HA -0.008 4.652 4.660 -0.000 0.000 0.316 42 W C 2.418 178.936 176.519 -0.003 0.000 1.215 42 W CA 0.871 58.206 57.345 -0.017 0.000 1.278 42 W CB -0.434 29.018 29.460 -0.013 0.000 1.154 42 W HN 0.189 nan 8.180 nan 0.000 0.486 43 K N -0.897 119.591 120.400 0.147 0.000 2.059 43 K HA -0.256 4.063 4.320 -0.001 0.000 0.212 43 K C 1.951 178.557 176.600 0.009 0.000 1.050 43 K CA 2.056 58.402 56.287 0.098 0.000 0.927 43 K CB -0.534 32.047 32.500 0.134 0.000 0.714 43 K HN 0.027 nan 8.250 nan 0.000 0.447 44 M N 0.370 119.950 119.600 -0.035 0.000 2.319 44 M HA -0.053 4.427 4.480 -0.001 0.000 0.265 44 M C 2.108 178.308 176.300 -0.167 0.000 1.068 44 M CA 1.109 56.352 55.300 -0.095 0.000 1.118 44 M CB -0.682 31.862 32.600 -0.094 0.000 1.395 44 M HN 0.246 nan 8.290 nan 0.000 0.435 45 L N -0.058 121.016 121.223 -0.249 0.000 2.072 45 L HA -0.159 4.180 4.340 -0.001 0.000 0.205 45 L C 2.092 178.850 176.870 -0.187 0.000 1.079 45 L CA 1.072 55.726 54.840 -0.309 0.000 0.752 45 L CB -0.122 41.574 42.059 -0.605 0.000 0.906 45 L HN 0.223 nan 8.230 nan 0.000 0.436 46 L N -1.182 119.964 121.223 -0.128 0.000 2.141 46 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 46 L C 2.718 179.578 176.870 -0.017 0.000 1.094 46 L CA 1.071 55.901 54.840 -0.017 0.000 0.763 46 L CB -0.516 41.584 42.059 0.069 0.000 0.908 46 L HN 0.234 nan 8.230 nan 0.000 0.437 47 S N -0.407 115.270 115.700 -0.039 0.000 2.371 47 S HA -0.100 4.370 4.470 -0.001 0.000 0.224 47 S C 1.922 176.485 174.600 -0.060 0.000 1.029 47 S CA 0.859 59.039 58.200 -0.032 0.000 0.978 47 S CB 0.001 63.181 63.200 -0.033 0.000 0.833 47 S HN 0.155 nan 8.310 nan 0.000 0.466 48 V N 0.691 120.514 119.914 -0.152 0.000 2.667 48 V HA -0.132 3.988 4.120 -0.001 0.000 0.252 48 V C 2.484 178.591 176.094 0.021 0.000 1.065 48 V CA 1.402 63.585 62.300 -0.195 0.000 1.083 48 V CB -0.689 30.929 31.823 -0.341 0.000 0.692 48 V HN 0.646 nan 8.190 nan 0.000 0.468 49 C N 0.558 119.867 119.300 0.014 0.000 2.453 49 C HA -0.118 4.341 4.460 -0.001 0.000 0.277 49 C C 2.923 177.888 174.990 -0.041 0.000 1.262 49 C CA 1.358 60.421 59.018 0.076 0.000 1.718 49 C CB -0.973 26.814 27.740 0.078 0.000 2.031 49 C HN 0.695 nan 8.230 nan 0.000 0.480 50 R N 0.561 121.028 120.500 -0.055 0.000 2.189 50 R HA -0.053 4.287 4.340 -0.001 0.000 0.218 50 R C 1.963 178.246 176.300 -0.028 0.000 1.074 50 R CA 1.801 57.840 56.100 -0.103 0.000 0.991 50 R CB -0.627 29.642 30.300 -0.053 0.000 0.883 50 R HN 0.446 nan 8.270 nan 0.000 0.457 51 S N 0.238 115.993 115.700 0.091 0.000 2.446 51 S HA -0.086 4.384 4.470 -0.001 0.000 0.225 51 S C 1.356 176.145 174.600 0.316 0.000 1.016 51 S CA 0.249 58.590 58.200 0.235 0.000 0.943 51 S CB -0.408 63.000 63.200 0.347 0.000 0.786 51 S HN 0.695 nan 8.310 nan 0.000 0.508 52 W N 1.495 122.773 121.300 -0.038 0.000 2.576 52 W HA 0.175 4.835 4.660 -0.001 0.000 0.270 52 W C 1.813 178.249 176.519 -0.139 0.000 1.255 52 W CA 0.606 57.791 57.345 -0.266 0.000 1.314 52 W CB -0.213 29.117 29.460 -0.216 0.000 1.101 52 W HN 0.428 nan 8.180 nan 0.000 0.595 53 A N 1.528 124.119 122.820 -0.383 0.000 1.874 53 A HA 0.020 4.339 4.320 -0.001 0.000 0.214 53 A C 2.160 179.503 177.584 -0.402 0.000 1.189 53 A CA 2.013 53.620 52.037 -0.717 0.000 0.615 53 A CB -1.293 17.159 19.000 -0.913 0.000 0.830 53 A HN 0.269 nan 8.150 nan 0.000 0.443 54 A N -0.145 122.563 122.820 -0.186 0.000 1.837 54 A HA -0.240 4.080 4.320 -0.001 0.000 0.216 54 A C 2.108 179.668 177.584 -0.039 0.000 1.210 54 A CA 1.836 53.829 52.037 -0.073 0.000 0.632 54 A CB -1.518 17.508 19.000 0.044 0.000 0.843 54 A HN 0.963 nan 8.150 nan 0.000 0.448 55 W N 0.453 121.696 121.300 -0.094 0.000 2.290 55 W HA -0.325 4.335 4.660 -0.001 0.000 0.328 55 W C 2.189 178.563 176.519 -0.242 0.000 1.272 55 W CA 2.270 59.556 57.345 -0.098 0.000 1.262 55 W CB -1.289 28.250 29.460 0.131 0.000 1.151 55 W HN 0.427 nan 8.180 nan 0.000 0.473 56 C N 1.418 120.588 119.300 -0.216 0.000 2.397 56 C HA -0.241 4.219 4.460 -0.001 0.000 0.282 56 C C 2.952 177.703 174.990 -0.397 0.000 1.252 56 C CA 2.034 60.764 59.018 -0.480 0.000 1.811 56 C CB -1.260 26.017 27.740 -0.772 0.000 2.027 56 C HN 0.488 nan 8.230 nan 0.000 0.503 57 K N -0.238 119.968 120.400 -0.323 0.000 2.078 57 K HA 0.020 4.339 4.320 -0.001 0.000 0.203 57 K C 1.299 177.749 176.600 -0.250 0.000 1.043 57 K CA 0.521 56.669 56.287 -0.232 0.000 0.960 57 K CB -0.355 32.038 32.500 -0.178 0.000 0.761 57 K HN 0.394 nan 8.250 nan 0.000 0.448 58 L N 2.380 123.438 121.223 -0.275 0.000 2.974 58 L HA 0.070 4.409 4.340 -0.001 0.000 0.250 58 L C -0.062 176.557 176.870 -0.419 0.000 1.376 58 L CA 0.403 55.080 54.840 -0.272 0.000 1.170 58 L CB -0.355 41.578 42.059 -0.211 0.000 1.577 58 L HN 0.321 nan 8.230 nan 0.000 0.429 59 N N 0.097 118.539 118.700 -0.431 0.000 1.837 59 N HA -0.063 4.677 4.740 -0.001 0.000 0.228 59 N C -0.307 175.016 175.510 -0.312 0.000 1.442 59 N CA -0.053 52.700 53.050 -0.496 0.000 0.706 59 N CB 0.332 38.266 38.487 -0.921 0.000 1.030 59 N HN 0.263 nan 8.380 nan 0.000 0.553 60 N N 1.215 119.768 118.700 -0.245 0.000 2.681 60 N HA -0.172 4.568 4.740 -0.001 0.000 0.259 60 N C -1.116 174.326 175.510 -0.114 0.000 1.066 60 N CA 0.806 53.767 53.050 -0.148 0.000 0.717 60 N CB -0.473 37.948 38.487 -0.111 0.000 0.885 60 N HN 0.244 nan 8.380 nan 0.000 0.547 61 R N 0.396 120.822 120.500 -0.123 0.000 2.795 61 R HA 0.497 4.837 4.340 -0.001 0.000 0.275 61 R C -0.324 175.973 176.300 -0.005 0.000 0.981 61 R CA -0.682 55.387 56.100 -0.052 0.000 0.917 61 R CB 0.934 31.206 30.300 -0.046 0.000 1.202 61 R HN 0.162 nan 8.270 nan 0.000 0.469 62 K N 2.025 122.463 120.400 0.063 0.000 2.298 62 K HA 0.119 4.438 4.320 -0.001 0.000 0.280 62 K C 0.404 177.133 176.600 0.215 0.000 1.032 62 K CA -0.166 56.191 56.287 0.118 0.000 0.958 62 K CB 0.787 33.342 32.500 0.090 0.000 0.978 62 K HN 0.686 nan 8.250 nan 0.000 0.472 63 W N 3.856 125.189 121.300 0.055 0.000 3.211 63 W HA 0.248 4.908 4.660 -0.001 0.000 0.292 63 W C -0.841 176.042 176.519 0.607 0.000 1.268 63 W CA -0.222 57.217 57.345 0.156 0.000 1.702 63 W CB 0.029 29.380 29.460 -0.181 0.000 1.092 63 W HN 0.407 nan 8.180 nan 0.000 0.643 64 F N 3.619 123.482 119.950 -0.146 0.000 2.656 64 F HA 0.390 4.917 4.527 -0.001 0.000 0.326 64 F C -2.433 173.237 175.800 -0.217 0.000 1.109 64 F CA -1.737 56.116 58.000 -0.246 0.000 1.086 64 F CB 0.470 38.967 39.000 -0.839 0.000 1.324 64 F HN -0.308 nan 8.300 nan 0.000 0.511 65 P HA 0.355 nan 4.420 nan 0.000 0.268 65 P C -0.789 176.488 177.300 -0.038 0.000 1.204 65 P CA -0.259 62.438 63.100 -0.672 0.000 0.768 65 P CB 1.113 32.512 31.700 -0.501 0.000 0.842 66 A N 2.393 125.370 122.820 0.262 0.000 2.450 66 A HA 0.149 4.469 4.320 -0.001 0.000 0.255 66 A C 0.464 178.109 177.584 0.102 0.000 1.096 66 A CA -0.228 51.976 52.037 0.279 0.000 0.778 66 A CB -0.222 18.881 19.000 0.172 0.000 1.031 66 A HN 0.607 nan 8.150 nan 0.000 0.494 67 E N 3.938 124.239 120.200 0.168 0.000 2.289 67 E HA 0.274 4.623 4.350 -0.001 0.000 0.278 67 E C -1.317 175.333 176.600 0.083 0.000 1.032 67 E CA -1.786 54.673 56.400 0.099 0.000 0.854 67 E CB 0.831 30.602 29.700 0.119 0.000 1.046 67 E HN 0.424 nan 8.360 nan 0.000 0.409 68 P HA -0.277 nan 4.420 nan 0.000 0.217 68 P C 0.460 177.793 177.300 0.054 0.000 1.162 68 P CA 1.532 64.637 63.100 0.009 0.000 0.901 68 P CB 0.301 32.000 31.700 -0.002 0.000 0.793 69 E N -0.152 120.096 120.200 0.080 0.000 2.077 69 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 69 E C 1.835 178.542 176.600 0.179 0.000 0.989 69 E CA 1.051 57.515 56.400 0.107 0.000 0.800 69 E CB -0.655 29.101 29.700 0.093 0.000 0.746 69 E HN 0.380 nan 8.360 nan 0.000 0.452 70 D N 0.569 121.113 120.400 0.239 0.000 2.144 70 D HA -0.105 4.535 4.640 -0.001 0.000 0.199 70 D C 2.156 178.756 176.300 0.500 0.000 0.984 70 D CA 0.565 54.801 54.000 0.393 0.000 0.834 70 D CB -0.219 40.850 40.800 0.448 0.000 0.955 70 D HN 0.002 nan 8.370 nan 0.000 0.465 71 V N 1.172 121.288 119.914 0.338 0.000 2.295 71 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 71 V C 2.647 178.832 176.094 0.151 0.000 1.049 71 V CA 1.793 64.180 62.300 0.146 0.000 1.024 71 V CB -0.408 31.345 31.823 -0.117 0.000 0.648 71 V HN 0.131 nan 8.190 nan 0.000 0.447 72 R N 0.029 120.593 120.500 0.106 0.000 2.117 72 R HA -0.224 4.116 4.340 -0.001 0.000 0.243 72 R C 1.894 178.251 176.300 0.096 0.000 1.143 72 R CA 2.358 58.499 56.100 0.069 0.000 0.968 72 R CB -0.437 29.898 30.300 0.058 0.000 0.863 72 R HN 0.523 nan 8.270 nan 0.000 0.444 73 D N -0.252 120.261 120.400 0.187 0.000 2.077 73 D HA -0.213 4.427 4.640 -0.001 0.000 0.193 73 D C 1.594 177.950 176.300 0.093 0.000 0.989 73 D CA 1.519 55.654 54.000 0.225 0.000 0.831 73 D CB -0.852 40.202 40.800 0.424 0.000 0.979 73 D HN 0.240 nan 8.370 nan 0.000 0.449 74 Y N 1.592 121.825 120.300 -0.112 0.000 2.096 74 Y HA -0.289 4.261 4.550 -0.000 0.000 0.276 74 Y C 2.225 177.930 175.900 -0.324 0.000 1.209 74 Y CA 1.505 59.282 58.100 -0.538 0.000 1.137 74 Y CB -0.708 37.653 38.460 -0.165 0.000 0.956 74 Y HN -0.020 nan 8.280 nan 0.000 0.506 75 L N -0.747 120.353 121.223 -0.205 0.000 2.043 75 L HA -0.292 4.048 4.340 -0.001 0.000 0.212 75 L C 2.605 179.289 176.870 -0.310 0.000 1.075 75 L CA 1.656 56.307 54.840 -0.314 0.000 0.752 75 L CB -0.690 41.283 42.059 -0.143 0.000 0.891 75 L HN 0.307 nan 8.230 nan 0.000 0.432 76 L N -1.546 119.574 121.223 -0.173 0.000 2.141 76 L HA -0.249 4.091 4.340 -0.001 0.000 0.209 76 L C 2.562 179.372 176.870 -0.100 0.000 1.094 76 L CA 0.839 55.615 54.840 -0.107 0.000 0.763 76 L CB -0.441 41.610 42.059 -0.013 0.000 0.908 76 L HN 0.285 nan 8.230 nan 0.000 0.437 77 Y N 0.313 120.438 120.300 -0.293 0.000 2.242 77 Y HA -0.202 4.348 4.550 -0.001 0.000 0.291 77 Y C 2.070 177.797 175.900 -0.289 0.000 1.137 77 Y CA 1.302 59.247 58.100 -0.259 0.000 1.181 77 Y CB -0.450 37.711 38.460 -0.499 0.000 0.989 77 Y HN 0.035 nan 8.280 nan 0.000 0.527 78 L N 0.345 121.111 121.223 -0.761 0.000 2.131 78 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 78 L C 2.717 179.300 176.870 -0.478 0.000 1.092 78 L CA 1.791 56.145 54.840 -0.811 0.000 0.759 78 L CB -0.550 41.004 42.059 -0.842 0.000 0.903 78 L HN 0.329 nan 8.230 nan 0.000 0.435 79 Q N -0.001 119.605 119.800 -0.323 0.000 2.083 79 Q HA -0.178 4.162 4.340 -0.001 0.000 0.198 79 Q C 2.327 178.235 176.000 -0.154 0.000 0.969 79 Q CA 1.449 57.130 55.803 -0.203 0.000 0.838 79 Q CB 0.002 28.656 28.738 -0.139 0.000 0.900 79 Q HN 0.494 nan 8.270 nan 0.000 0.436 80 A N 1.159 123.907 122.820 -0.121 0.000 1.877 80 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 80 A C 2.065 179.608 177.584 -0.069 0.000 1.186 80 A CA 1.153 53.164 52.037 -0.043 0.000 0.620 80 A CB -0.571 18.467 19.000 0.062 0.000 0.822 80 A HN 0.242 nan 8.150 nan 0.000 0.443 81 R N -0.806 119.592 120.500 -0.171 0.000 2.355 81 R HA -0.108 4.231 4.340 -0.001 0.000 0.219 81 R C 1.295 177.513 176.300 -0.136 0.000 1.107 81 R CA 0.893 56.889 56.100 -0.173 0.000 1.021 81 R CB -0.914 29.155 30.300 -0.385 0.000 0.852 81 R HN 0.959 nan 8.270 nan 0.000 0.475 82 G N 0.631 109.349 108.800 -0.136 0.000 2.160 82 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.244 82 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.244 82 G C 0.050 174.878 174.900 -0.120 0.000 1.022 82 G CA 0.010 45.047 45.100 -0.104 0.000 0.741 82 G HN 0.239 nan 8.290 nan 0.000 0.508 83 L N 0.446 121.565 121.223 -0.173 0.000 2.417 83 L HA 0.612 4.951 4.340 -0.001 0.000 0.268 83 L C 1.409 178.193 176.870 -0.144 0.000 1.158 83 L CA -0.258 54.477 54.840 -0.174 0.000 0.819 83 L CB 0.966 42.867 42.059 -0.263 0.000 1.112 83 L HN 0.398 nan 8.230 nan 0.000 0.458 84 A N 2.644 125.397 122.820 -0.111 0.000 2.520 84 A HA 0.170 4.489 4.320 -0.001 0.000 0.235 84 A C 1.264 178.789 177.584 -0.099 0.000 1.065 84 A CA -0.373 51.613 52.037 -0.086 0.000 0.764 84 A CB 0.372 19.335 19.000 -0.061 0.000 1.002 84 A HN 0.619 nan 8.150 nan 0.000 0.502 85 V N 2.829 122.692 119.914 -0.085 0.000 2.219 85 V HA -0.290 3.830 4.120 -0.001 0.000 0.248 85 V C 2.458 178.503 176.094 -0.081 0.000 1.053 85 V CA 2.558 64.806 62.300 -0.087 0.000 1.009 85 V CB -0.909 30.872 31.823 -0.071 0.000 0.636 85 V HN 1.009 nan 8.190 nan 0.000 0.445 86 K N -0.683 119.679 120.400 -0.064 0.000 2.366 86 K HA -0.186 4.133 4.320 -0.001 0.000 0.202 86 K C 2.036 178.612 176.600 -0.039 0.000 1.045 86 K CA 1.725 57.981 56.287 -0.052 0.000 0.934 86 K CB -0.236 32.236 32.500 -0.047 0.000 0.746 86 K HN 0.555 nan 8.250 nan 0.000 0.470 87 T N 0.424 114.946 114.554 -0.053 0.000 2.976 87 T HA 0.077 4.426 4.350 -0.001 0.000 0.257 87 T C 1.657 176.326 174.700 -0.051 0.000 1.051 87 T CA 0.533 62.619 62.100 -0.023 0.000 1.141 87 T CB 0.053 68.880 68.868 -0.068 0.000 0.881 87 T HN 0.117 nan 8.240 nan 0.000 0.461 88 I N 1.304 121.784 120.570 -0.150 0.000 2.179 88 I HA -0.226 3.943 4.170 -0.001 0.000 0.242 88 I C 2.719 178.785 176.117 -0.085 0.000 1.088 88 I CA 1.311 62.486 61.300 -0.207 0.000 1.357 88 I CB -0.465 37.407 38.000 -0.214 0.000 1.051 88 I HN 0.297 nan 8.210 nan 0.000 0.409 89 Q N 0.496 120.260 119.800 -0.059 0.000 1.895 89 Q HA -0.357 3.982 4.340 -0.001 0.000 0.217 89 Q C 2.169 178.170 176.000 0.002 0.000 1.003 89 Q CA 2.327 58.109 55.803 -0.036 0.000 0.871 89 Q CB -0.497 28.216 28.738 -0.042 0.000 0.941 89 Q HN 0.394 nan 8.270 nan 0.000 0.421 90 Q N 0.182 119.990 119.800 0.013 0.000 2.274 90 Q HA -0.293 4.047 4.340 -0.001 0.000 0.217 90 Q C 1.679 177.695 176.000 0.028 0.000 1.008 90 Q CA 2.162 57.973 55.803 0.013 0.000 0.925 90 Q CB -0.316 28.435 28.738 0.022 0.000 0.957 90 Q HN 0.530 nan 8.270 nan 0.000 0.416 91 H N -1.113 117.925 119.070 -0.053 0.000 2.326 91 H HA -0.098 4.458 4.556 -0.000 0.000 0.301 91 H C 2.047 177.356 175.328 -0.032 0.000 1.081 91 H CA 1.353 57.394 56.048 -0.012 0.000 1.334 91 H CB -0.058 29.714 29.762 0.017 0.000 1.385 91 H HN 0.388 nan 8.280 nan 0.000 0.504 92 L N 1.098 122.364 121.223 0.072 0.000 2.191 92 L HA -0.014 4.325 4.340 -0.001 0.000 0.212 92 L C 2.382 179.219 176.870 -0.055 0.000 1.103 92 L CA 1.729 56.553 54.840 -0.025 0.000 0.769 92 L CB -0.673 41.357 42.059 -0.048 0.000 0.908 92 L HN 0.170 nan 8.230 nan 0.000 0.438 93 G N -1.381 107.395 108.800 -0.040 0.000 2.394 93 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.215 93 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.215 93 G C 1.399 176.252 174.900 -0.078 0.000 1.165 93 G CA 0.415 45.479 45.100 -0.059 0.000 0.784 93 G HN 0.454 nan 8.290 nan 0.000 0.535 94 Q N -0.148 119.598 119.800 -0.091 0.000 2.245 94 Q HA 0.171 4.510 4.340 -0.001 0.000 0.201 94 Q C 2.567 178.525 176.000 -0.071 0.000 0.955 94 Q CA 0.201 55.933 55.803 -0.118 0.000 0.870 94 Q CB -0.143 28.502 28.738 -0.155 0.000 0.945 94 Q HN 0.376 nan 8.270 nan 0.000 0.461 95 L N 0.841 122.024 121.223 -0.067 0.000 2.217 95 L HA -0.134 4.206 4.340 -0.001 0.000 0.211 95 L C 1.565 178.467 176.870 0.054 0.000 1.107 95 L CA 1.037 55.852 54.840 -0.042 0.000 0.783 95 L CB -0.529 41.377 42.059 -0.255 0.000 0.919 95 L HN 0.224 nan 8.230 nan 0.000 0.442 96 N N -0.101 118.580 118.700 -0.032 0.000 2.080 96 N HA -0.190 4.550 4.740 -0.001 0.000 0.189 96 N C 1.818 177.351 175.510 0.038 0.000 1.036 96 N CA 1.244 54.280 53.050 -0.023 0.000 0.846 96 N CB -0.210 38.243 38.487 -0.057 0.000 1.015 96 N HN 0.226 nan 8.380 nan 0.000 0.423 97 M N -0.061 119.529 119.600 -0.017 0.000 2.132 97 M HA -0.097 4.382 4.480 -0.001 0.000 0.263 97 M C 1.817 178.111 176.300 -0.010 0.000 1.065 97 M CA 1.285 56.552 55.300 -0.055 0.000 1.122 97 M CB -0.150 32.347 32.600 -0.171 0.000 1.365 97 M HN 0.173 nan 8.290 nan 0.000 0.411 98 L N 0.527 121.762 121.223 0.020 0.000 2.089 98 L HA -0.247 4.092 4.340 -0.001 0.000 0.213 98 L C 1.814 178.743 176.870 0.098 0.000 1.079 98 L CA 2.185 57.056 54.840 0.053 0.000 0.758 98 L CB -0.987 41.137 42.059 0.109 0.000 0.891 98 L HN 0.400 nan 8.230 nan 0.000 0.433 99 H N -1.239 117.893 119.070 0.102 0.000 2.306 99 H HA 0.051 4.607 4.556 -0.000 0.000 0.307 99 H C 2.367 177.731 175.328 0.059 0.000 1.061 99 H CA 1.593 57.698 56.048 0.095 0.000 1.359 99 H CB -0.244 29.525 29.762 0.011 0.000 1.407 99 H HN 0.176 nan 8.280 nan 0.000 0.517 100 R N 0.669 121.261 120.500 0.154 0.000 2.133 100 R HA -0.204 4.136 4.340 -0.001 0.000 0.247 100 R C 2.037 178.386 176.300 0.082 0.000 1.151 100 R CA 1.504 57.657 56.100 0.088 0.000 0.971 100 R CB 0.035 30.367 30.300 0.053 0.000 0.866 100 R HN 0.065 nan 8.270 nan 0.000 0.447 101 R N -0.353 120.196 120.500 0.081 0.000 2.115 101 R HA 0.046 4.386 4.340 -0.001 0.000 0.230 101 R C 2.155 178.527 176.300 0.121 0.000 1.111 101 R CA 1.529 57.689 56.100 0.100 0.000 0.976 101 R CB -0.213 30.135 30.300 0.079 0.000 0.870 101 R HN 0.086 nan 8.270 nan 0.000 0.445 102 S N -1.340 114.431 115.700 0.118 0.000 2.489 102 S HA 0.111 4.580 4.470 -0.001 0.000 0.228 102 S C 1.091 175.744 174.600 0.088 0.000 0.995 102 S CA 0.932 59.208 58.200 0.126 0.000 0.934 102 S CB 0.297 63.590 63.200 0.154 0.000 0.771 102 S HN 0.648 nan 8.310 nan 0.000 0.522 103 G N 0.649 109.495 108.800 0.077 0.000 2.141 103 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.242 103 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.242 103 G C -0.131 174.793 174.900 0.039 0.000 0.982 103 G CA -0.016 45.118 45.100 0.057 0.000 0.662 103 G HN 0.415 nan 8.290 nan 0.000 0.527 104 L N 1.552 122.800 121.223 0.041 0.000 2.334 104 L HA 0.606 4.946 4.340 -0.001 0.000 0.272 104 L C -1.463 175.440 176.870 0.055 0.000 1.020 104 L CA -2.521 52.333 54.840 0.024 0.000 0.812 104 L CB 1.491 43.539 42.059 -0.019 0.000 1.264 104 L HN -0.063 nan 8.230 nan 0.000 0.439 105 P HA 0.128 nan 4.420 nan 0.000 0.271 105 P C -1.073 176.221 177.300 -0.010 0.000 1.216 105 P CA -0.355 62.750 63.100 0.009 0.000 0.776 105 P CB 0.646 32.340 31.700 -0.011 0.000 0.881 106 R N 3.619 124.096 120.500 -0.037 0.000 2.637 106 R HA 0.213 4.552 4.340 -0.001 0.000 0.269 106 R C -1.505 174.678 176.300 -0.195 0.000 1.089 106 R CA -1.272 54.751 56.100 -0.129 0.000 1.177 106 R CB -0.939 29.316 30.300 -0.076 0.000 1.091 106 R HN 0.309 nan 8.270 nan 0.000 0.540 107 P HA -0.058 nan 4.420 nan 0.000 0.216 107 P C 0.305 177.526 177.300 -0.133 0.000 1.153 107 P CA 1.201 64.165 63.100 -0.226 0.000 0.844 107 P CB 0.241 31.770 31.700 -0.285 0.000 0.787 108 S N -0.333 115.296 115.700 -0.118 0.000 2.723 108 S HA -0.070 4.400 4.470 -0.001 0.000 0.231 108 S C 0.864 175.428 174.600 -0.060 0.000 0.967 108 S CA 0.815 58.968 58.200 -0.078 0.000 0.958 108 S CB -0.895 62.264 63.200 -0.068 0.000 0.778 108 S HN 0.178 nan 8.310 nan 0.000 0.537 109 D N 0.771 121.133 120.400 -0.063 0.000 2.379 109 D HA 0.163 4.803 4.640 -0.001 0.000 0.208 109 D C 0.016 176.294 176.300 -0.037 0.000 1.065 109 D CA 0.255 54.229 54.000 -0.044 0.000 0.848 109 D CB 0.547 41.322 40.800 -0.042 0.000 0.949 109 D HN 0.195 nan 8.370 nan 0.000 0.509 110 S N 0.507 116.182 115.700 -0.042 0.000 2.509 110 S HA 0.209 4.679 4.470 -0.001 0.000 0.297 110 S C 1.056 175.641 174.600 -0.024 0.000 1.118 110 S CA -0.715 57.467 58.200 -0.029 0.000 1.074 110 S CB 2.032 65.215 63.200 -0.028 0.000 1.038 110 S HN -0.048 nan 8.310 nan 0.000 0.498 111 N N 2.454 121.144 118.700 -0.016 0.000 2.094 111 N HA -0.138 4.602 4.740 -0.001 0.000 0.191 111 N C 1.878 177.381 175.510 -0.012 0.000 1.023 111 N CA 1.544 54.585 53.050 -0.014 0.000 0.857 111 N CB -0.601 37.881 38.487 -0.009 0.000 1.013 111 N HN 0.743 nan 8.380 nan 0.000 0.426 112 A N 0.222 123.038 122.820 -0.007 0.000 1.883 112 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 112 A C 2.487 180.067 177.584 -0.008 0.000 1.186 112 A CA 1.733 53.770 52.037 -0.001 0.000 0.624 112 A CB -0.858 18.148 19.000 0.011 0.000 0.822 112 A HN 0.129 nan 8.150 nan 0.000 0.444 113 V N -0.820 119.083 119.914 -0.018 0.000 2.346 113 V HA -0.162 3.957 4.120 -0.001 0.000 0.244 113 V C 2.755 178.828 176.094 -0.036 0.000 1.037 113 V CA 2.058 64.340 62.300 -0.031 0.000 1.029 113 V CB -0.666 31.126 31.823 -0.053 0.000 0.663 113 V HN 0.671 nan 8.190 nan 0.000 0.454 114 S N -0.248 115.431 115.700 -0.036 0.000 2.372 114 S HA -0.233 4.237 4.470 -0.001 0.000 0.227 114 S C 1.863 176.445 174.600 -0.030 0.000 1.044 114 S CA 2.212 60.392 58.200 -0.034 0.000 1.050 114 S CB -0.285 62.898 63.200 -0.029 0.000 0.901 114 S HN 0.475 nan 8.310 nan 0.000 0.447 115 L N 0.352 121.560 121.223 -0.024 0.000 2.062 115 L HA 0.075 4.415 4.340 -0.001 0.000 0.202 115 L C 2.541 179.396 176.870 -0.025 0.000 1.079 115 L CA 1.092 55.919 54.840 -0.022 0.000 0.755 115 L CB -0.980 41.069 42.059 -0.015 0.000 0.913 115 L HN 0.280 nan 8.230 nan 0.000 0.445 116 V N 0.371 120.272 119.914 -0.022 0.000 2.363 116 V HA -0.391 3.729 4.120 -0.001 0.000 0.254 116 V C 2.590 178.661 176.094 -0.039 0.000 1.074 116 V CA 2.409 64.694 62.300 -0.025 0.000 1.069 116 V CB -0.222 31.589 31.823 -0.020 0.000 0.659 116 V HN 0.484 nan 8.190 nan 0.000 0.455 117 M N 0.449 120.024 119.600 -0.043 0.000 2.108 117 M HA -0.156 4.324 4.480 -0.001 0.000 0.261 117 M C 2.146 178.416 176.300 -0.049 0.000 1.066 117 M CA 1.994 57.261 55.300 -0.053 0.000 1.107 117 M CB -0.727 31.841 32.600 -0.053 0.000 1.356 117 M HN 0.354 nan 8.290 nan 0.000 0.406 118 R N -1.063 119.413 120.500 -0.040 0.000 2.075 118 R HA -0.117 4.223 4.340 -0.001 0.000 0.232 118 R C 2.407 178.685 176.300 -0.037 0.000 1.126 118 R CA 1.621 57.699 56.100 -0.037 0.000 0.963 118 R CB -0.614 29.668 30.300 -0.031 0.000 0.858 118 R HN 0.451 nan 8.270 nan 0.000 0.435 119 R N 1.605 122.085 120.500 -0.034 0.000 2.097 119 R HA -0.166 4.174 4.340 -0.001 0.000 0.236 119 R C 2.173 178.449 176.300 -0.040 0.000 1.135 119 R CA 1.891 57.972 56.100 -0.032 0.000 0.934 119 R CB -0.477 29.807 30.300 -0.027 0.000 0.846 119 R HN 0.149 nan 8.270 nan 0.000 0.431 120 I N 0.730 121.270 120.570 -0.049 0.000 2.236 120 I HA -0.319 3.851 4.170 -0.001 0.000 0.249 120 I C 2.833 178.914 176.117 -0.060 0.000 1.102 120 I CA 1.236 62.499 61.300 -0.062 0.000 1.365 120 I CB -0.448 37.503 38.000 -0.082 0.000 1.051 120 I HN 0.304 nan 8.210 nan 0.000 0.420 121 R N 0.987 121.454 120.500 -0.055 0.000 2.148 121 R HA -0.105 4.234 4.340 -0.001 0.000 0.223 121 R C 2.089 178.362 176.300 -0.045 0.000 1.088 121 R CA 1.101 57.169 56.100 -0.053 0.000 0.985 121 R CB 0.066 30.336 30.300 -0.050 0.000 0.880 121 R HN 0.241 nan 8.270 nan 0.000 0.451 122 K N 0.858 121.234 120.400 -0.040 0.000 2.029 122 K HA -0.031 4.288 4.320 -0.001 0.000 0.205 122 K C 1.954 178.534 176.600 -0.033 0.000 1.042 122 K CA 1.046 57.312 56.287 -0.034 0.000 0.949 122 K CB -0.223 32.259 32.500 -0.029 0.000 0.740 122 K HN 0.240 nan 8.250 nan 0.000 0.442 123 E N 1.002 121.182 120.200 -0.034 0.000 2.026 123 E HA -0.228 4.122 4.350 -0.001 0.000 0.206 123 E C 1.776 178.355 176.600 -0.035 0.000 1.028 123 E CA 1.698 58.079 56.400 -0.032 0.000 0.845 123 E CB -0.293 29.387 29.700 -0.032 0.000 0.772 123 E HN 0.223 nan 8.360 nan 0.000 0.462 124 N N 0.183 118.857 118.700 -0.043 0.000 2.334 124 N HA -0.140 4.600 4.740 -0.001 0.000 0.187 124 N C 1.625 177.111 175.510 -0.040 0.000 1.016 124 N CA 0.556 53.579 53.050 -0.045 0.000 0.879 124 N CB -0.159 38.294 38.487 -0.057 0.000 0.965 124 N HN -0.021 nan 8.380 nan 0.000 0.438 125 V N 0.918 120.809 119.914 -0.039 0.000 2.358 125 V HA -0.176 3.944 4.120 -0.001 0.000 0.246 125 V C 1.358 177.434 176.094 -0.031 0.000 1.047 125 V CA 1.657 63.936 62.300 -0.036 0.000 1.035 125 V CB -0.311 31.491 31.823 -0.036 0.000 0.658 125 V HN 0.302 nan 8.190 nan 0.000 0.452 126 D N 0.660 121.043 120.400 -0.028 0.000 2.194 126 D HA -0.034 4.606 4.640 -0.001 0.000 0.204 126 D C 2.110 178.396 176.300 -0.022 0.000 0.964 126 D CA 1.304 55.290 54.000 -0.023 0.000 0.846 126 D CB -0.389 40.398 40.800 -0.021 0.000 0.962 126 D HN 0.424 nan 8.370 nan 0.000 0.490 127 A N 0.480 123.286 122.820 -0.024 0.000 2.285 127 A HA 0.173 4.493 4.320 -0.001 0.000 0.214 127 A C 1.596 179.167 177.584 -0.021 0.000 1.188 127 A CA 1.458 53.481 52.037 -0.022 0.000 0.707 127 A CB -0.661 18.324 19.000 -0.025 0.000 0.771 127 A HN 0.351 nan 8.150 nan 0.000 0.488 128 G N -1.279 107.508 108.800 -0.022 0.000 2.392 128 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.215 128 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.215 128 G C -0.391 174.495 174.900 -0.023 0.000 1.097 128 G CA 0.169 45.257 45.100 -0.021 0.000 0.840 128 G HN 0.684 nan 8.290 nan 0.000 0.492 129 E N 0.274 120.457 120.200 -0.028 0.000 2.224 129 E HA 0.632 4.982 4.350 -0.001 0.000 0.265 129 E C 0.449 177.029 176.600 -0.034 0.000 0.878 129 E CA -0.975 55.407 56.400 -0.030 0.000 0.759 129 E CB 1.258 30.937 29.700 -0.035 0.000 1.164 129 E HN 0.661 nan 8.360 nan 0.000 0.414 130 R N 1.464 121.944 120.500 -0.034 0.000 2.869 130 R HA 0.770 5.109 4.340 -0.001 0.000 0.263 130 R C -1.113 175.161 176.300 -0.043 0.000 1.066 130 R CA -0.970 55.106 56.100 -0.041 0.000 0.960 130 R CB 1.110 31.386 30.300 -0.041 0.000 1.221 130 R HN 0.299 nan 8.270 nan 0.000 0.474 131 A N 1.782 124.569 122.820 -0.056 0.000 2.362 131 A HA 0.322 4.642 4.320 -0.001 0.000 0.276 131 A C -0.246 177.293 177.584 -0.075 0.000 1.153 131 A CA -0.623 51.377 52.037 -0.062 0.000 0.813 131 A CB 0.332 19.283 19.000 -0.081 0.000 1.081 131 A HN 0.632 nan 8.150 nan 0.000 0.507 132 K N 0.975 121.340 120.400 -0.059 0.000 2.102 132 K HA 0.458 4.778 4.320 -0.001 0.000 0.244 132 K C -0.143 176.306 176.600 -0.252 0.000 1.021 132 K CA -0.379 55.848 56.287 -0.101 0.000 0.913 132 K CB 0.620 33.132 32.500 0.020 0.000 1.062 132 K HN 0.868 nan 8.250 nan 0.000 0.485 133 Q N -0.562 118.962 119.800 -0.460 0.000 2.327 133 Q HA 0.451 4.790 4.340 -0.001 0.000 0.265 133 Q C -1.399 174.116 176.000 -0.807 0.000 0.993 133 Q CA -0.840 54.615 55.803 -0.581 0.000 0.885 133 Q CB 1.651 30.223 28.738 -0.276 0.000 1.379 133 Q HN 0.686 nan 8.270 nan 0.000 0.408 134 A N 3.064 125.268 122.820 -1.027 0.000 2.617 134 A HA -0.021 4.299 4.320 -0.001 0.000 0.232 134 A C 0.111 177.622 177.584 -0.122 0.000 1.027 134 A CA 0.024 51.782 52.037 -0.466 0.000 0.806 134 A CB 0.018 19.039 19.000 0.034 0.000 0.908 134 A HN 0.725 nan 8.150 nan 0.000 0.484 135 L N 1.464 122.738 121.223 0.085 0.000 2.461 135 L HA 0.400 4.740 4.340 -0.001 0.000 0.272 135 L C 0.918 177.910 176.870 0.203 0.000 1.197 135 L CA 0.994 55.924 54.840 0.149 0.000 0.836 135 L CB 0.397 42.576 42.059 0.200 0.000 1.105 135 L HN 0.937 nan 8.230 nan 0.000 0.477 136 A N 4.982 127.923 122.820 0.202 0.000 2.327 136 A HA 0.326 4.646 4.320 -0.001 0.000 0.283 136 A C -0.720 177.011 177.584 0.245 0.000 1.127 136 A CA -0.386 51.761 52.037 0.182 0.000 0.810 136 A CB 0.014 19.093 19.000 0.131 0.000 1.066 136 A HN 0.582 nan 8.150 nan 0.000 0.492 137 F N 2.365 122.250 119.950 -0.108 0.000 2.307 137 F HA 0.397 4.924 4.527 -0.000 0.000 0.369 137 F C 0.223 175.946 175.800 -0.127 0.000 1.076 137 F CA -0.282 57.503 58.000 -0.358 0.000 1.149 137 F CB 0.452 38.984 39.000 -0.780 0.000 1.410 137 F HN 0.737 nan 8.300 nan 0.000 0.481 138 E N 2.413 122.424 120.200 -0.314 0.000 2.292 138 E HA 0.256 4.606 4.350 -0.001 0.000 0.258 138 E C 0.916 177.232 176.600 -0.474 0.000 1.115 138 E CA -0.752 55.522 56.400 -0.210 0.000 0.929 138 E CB 0.906 30.577 29.700 -0.048 0.000 1.161 138 E HN 0.506 nan 8.360 nan 0.000 0.453 139 R N 0.512 120.818 120.500 -0.323 0.000 2.119 139 R HA -0.192 4.148 4.340 -0.001 0.000 0.246 139 R C 1.641 177.819 176.300 -0.204 0.000 1.146 139 R CA 2.661 58.556 56.100 -0.341 0.000 0.962 139 R CB -1.130 29.141 30.300 -0.048 0.000 0.863 139 R HN 0.646 nan 8.270 nan 0.000 0.442 140 T N 0.838 115.311 114.554 -0.135 0.000 2.536 140 T HA -0.220 4.129 4.350 -0.001 0.000 0.263 140 T C 1.212 175.839 174.700 -0.122 0.000 1.115 140 T CA 2.276 64.329 62.100 -0.078 0.000 1.180 140 T CB -0.752 68.099 68.868 -0.029 0.000 0.864 140 T HN 0.520 nan 8.240 nan 0.000 0.419 141 D N 0.441 120.710 120.400 -0.218 0.000 2.190 141 D HA -0.094 4.545 4.640 -0.001 0.000 0.200 141 D C 1.649 177.720 176.300 -0.381 0.000 0.992 141 D CA 0.723 54.554 54.000 -0.282 0.000 0.854 141 D CB -0.341 40.146 40.800 -0.523 0.000 0.936 141 D HN 0.320 nan 8.370 nan 0.000 0.462 142 F N 1.802 121.356 119.950 -0.661 0.000 2.060 142 F HA -0.153 4.374 4.527 -0.001 0.000 0.295 142 F C 1.797 177.525 175.800 -0.120 0.000 1.120 142 F CA 1.321 59.129 58.000 -0.320 0.000 1.205 142 F CB -0.351 38.383 39.000 -0.442 0.000 0.986 142 F HN -0.206 nan 8.300 nan 0.000 0.470 143 D N 0.169 120.470 120.400 -0.165 0.000 2.149 143 D HA -0.278 4.361 4.640 -0.001 0.000 0.194 143 D C 2.187 178.392 176.300 -0.158 0.000 1.001 143 D CA 1.701 55.594 54.000 -0.179 0.000 0.849 143 D CB -0.526 40.242 40.800 -0.054 0.000 0.939 143 D HN 0.504 nan 8.370 nan 0.000 0.449 144 Q N 0.323 120.073 119.800 -0.084 0.000 1.967 144 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 144 Q C 2.358 178.353 176.000 -0.009 0.000 0.985 144 Q CA 1.321 57.115 55.803 -0.014 0.000 0.839 144 Q CB 0.004 28.778 28.738 0.061 0.000 0.906 144 Q HN 0.068 nan 8.270 nan 0.000 0.423 145 V N 1.367 121.302 119.914 0.036 0.000 2.380 145 V HA -0.330 3.790 4.120 -0.001 0.000 0.251 145 V C 2.468 178.533 176.094 -0.048 0.000 1.063 145 V CA 2.316 64.662 62.300 0.077 0.000 1.055 145 V CB -0.857 31.102 31.823 0.227 0.000 0.657 145 V HN 0.416 nan 8.190 nan 0.000 0.455 146 R N 1.475 121.840 120.500 -0.226 0.000 2.062 146 R HA -0.168 4.172 4.340 -0.001 0.000 0.231 146 R C 2.483 178.698 176.300 -0.142 0.000 1.136 146 R CA 2.139 58.065 56.100 -0.291 0.000 0.948 146 R CB -0.633 29.320 30.300 -0.578 0.000 0.845 146 R HN 0.603 nan 8.270 nan 0.000 0.430 147 S N 0.134 115.765 115.700 -0.116 0.000 2.474 147 S HA -0.094 4.375 4.470 -0.001 0.000 0.235 147 S C 1.892 176.478 174.600 -0.023 0.000 0.997 147 S CA 0.889 59.055 58.200 -0.057 0.000 0.949 147 S CB -0.241 62.933 63.200 -0.045 0.000 0.766 147 S HN 0.488 nan 8.310 nan 0.000 0.517 148 L N -0.653 120.563 121.223 -0.012 0.000 2.307 148 L HA 0.379 4.719 4.340 -0.001 0.000 0.211 148 L C 1.706 178.587 176.870 0.018 0.000 1.099 148 L CA 0.762 55.611 54.840 0.014 0.000 0.816 148 L CB 0.018 42.100 42.059 0.039 0.000 0.952 148 L HN 0.352 nan 8.230 nan 0.000 0.455 149 M N -2.016 117.590 119.600 0.010 0.000 2.340 149 M HA 0.091 4.571 4.480 -0.001 0.000 0.345 149 M C 1.227 177.532 176.300 0.009 0.000 1.008 149 M CA 0.004 55.315 55.300 0.019 0.000 0.987 149 M CB 0.848 33.467 32.600 0.032 0.000 1.598 149 M HN 0.023 nan 8.290 nan 0.000 0.569 150 E N 2.021 122.216 120.200 -0.009 0.000 2.049 150 E HA -0.181 4.168 4.350 -0.001 0.000 0.198 150 E C 1.241 177.847 176.600 0.010 0.000 1.007 150 E CA 1.421 57.815 56.400 -0.010 0.000 0.809 150 E CB 0.225 29.910 29.700 -0.024 0.000 0.749 150 E HN 0.434 nan 8.360 nan 0.000 0.450 151 N N 0.623 119.329 118.700 0.010 0.000 2.434 151 N HA -0.029 4.711 4.740 -0.001 0.000 0.196 151 N C 0.142 175.665 175.510 0.021 0.000 1.183 151 N CA 0.044 53.103 53.050 0.016 0.000 0.849 151 N CB 0.314 38.808 38.487 0.012 0.000 0.992 151 N HN 0.007 nan 8.380 nan 0.000 0.460 152 S N -0.018 115.697 115.700 0.026 0.000 2.617 152 S HA 0.062 4.532 4.470 -0.001 0.000 0.255 152 S C 0.601 175.222 174.600 0.035 0.000 1.318 152 S CA 0.120 58.339 58.200 0.031 0.000 0.978 152 S CB 0.937 64.159 63.200 0.036 0.000 0.961 152 S HN 0.137 nan 8.310 nan 0.000 0.582 153 D N -0.059 120.364 120.400 0.037 0.000 2.538 153 D HA 0.201 4.841 4.640 -0.001 0.000 0.241 153 D C -0.378 175.949 176.300 0.045 0.000 1.297 153 D CA -0.076 53.946 54.000 0.038 0.000 0.804 153 D CB 0.518 41.334 40.800 0.027 0.000 1.122 153 D HN 0.418 nan 8.370 nan 0.000 0.519 154 R N 0.204 120.734 120.500 0.051 0.000 2.441 154 R HA 0.253 4.592 4.340 -0.001 0.000 0.284 154 R C 1.146 177.499 176.300 0.088 0.000 1.070 154 R CA -0.443 55.691 56.100 0.058 0.000 1.047 154 R CB 1.550 31.880 30.300 0.050 0.000 1.016 154 R HN -0.019 nan 8.270 nan 0.000 0.477 155 C N 1.441 120.803 119.300 0.103 0.000 2.436 155 C HA -0.149 4.310 4.460 -0.001 0.000 0.277 155 C C 2.732 177.828 174.990 0.176 0.000 1.241 155 C CA 0.927 60.051 59.018 0.177 0.000 1.721 155 C CB -0.641 27.204 27.740 0.175 0.000 2.043 155 C HN 0.865 nan 8.230 nan 0.000 0.472 156 Q N 0.558 120.422 119.800 0.107 0.000 2.029 156 Q HA -0.272 4.067 4.340 -0.001 0.000 0.209 156 Q C 1.768 177.785 176.000 0.029 0.000 0.999 156 Q CA 2.415 58.251 55.803 0.056 0.000 0.857 156 Q CB -0.326 28.434 28.738 0.037 0.000 0.926 156 Q HN 0.634 nan 8.270 nan 0.000 0.415 157 D N 0.264 120.690 120.400 0.044 0.000 2.084 157 D HA -0.163 4.476 4.640 -0.001 0.000 0.194 157 D C 2.083 178.410 176.300 0.045 0.000 0.990 157 D CA 1.341 55.364 54.000 0.038 0.000 0.826 157 D CB -0.395 40.432 40.800 0.045 0.000 0.971 157 D HN 0.369 nan 8.370 nan 0.000 0.453 158 I N 0.925 121.546 120.570 0.084 0.000 2.181 158 I HA -0.332 3.838 4.170 -0.001 0.000 0.247 158 I C 2.691 178.863 176.117 0.091 0.000 1.081 158 I CA 1.172 62.546 61.300 0.123 0.000 1.340 158 I CB -0.183 37.936 38.000 0.198 0.000 1.036 158 I HN 0.001 nan 8.210 nan 0.000 0.417 159 R N 1.146 121.639 120.500 -0.012 0.000 2.070 159 R HA -0.176 4.164 4.340 -0.001 0.000 0.227 159 R C 2.086 178.256 176.300 -0.216 0.000 1.147 159 R CA 2.149 57.971 56.100 -0.464 0.000 0.924 159 R CB -0.268 29.575 30.300 -0.762 0.000 0.827 159 R HN 0.283 nan 8.270 nan 0.000 0.431 160 N N 0.981 119.616 118.700 -0.109 0.000 2.247 160 N HA -0.204 4.536 4.740 -0.001 0.000 0.189 160 N C 1.374 176.921 175.510 0.061 0.000 1.009 160 N CA 0.915 53.958 53.050 -0.011 0.000 0.872 160 N CB -0.281 38.181 38.487 -0.040 0.000 0.980 160 N HN 0.231 nan 8.380 nan 0.000 0.436 161 L N -0.687 120.567 121.223 0.052 0.000 2.599 161 L HA 0.274 4.614 4.340 -0.001 0.000 0.230 161 L C 1.556 178.503 176.870 0.128 0.000 1.141 161 L CA 0.447 55.338 54.840 0.085 0.000 0.877 161 L CB -0.209 41.884 42.059 0.057 0.000 1.009 161 L HN 0.106 nan 8.230 nan 0.000 0.447 162 A N -1.515 121.369 122.820 0.107 0.000 2.035 162 A HA 0.024 4.343 4.320 -0.001 0.000 0.208 162 A C 1.915 179.621 177.584 0.204 0.000 1.206 162 A CA 0.391 52.511 52.037 0.139 0.000 0.773 162 A CB -0.686 18.337 19.000 0.038 0.000 0.878 162 A HN 0.424 nan 8.150 nan 0.000 0.469 163 F N 0.793 120.810 119.950 0.113 0.000 2.325 163 F HA 0.016 4.543 4.527 -0.001 0.000 0.299 163 F C 1.584 177.255 175.800 -0.216 0.000 1.090 163 F CA 1.276 59.230 58.000 -0.075 0.000 1.392 163 F CB -0.052 38.804 39.000 -0.240 0.000 1.053 163 F HN 0.117 nan 8.300 nan 0.000 0.521 164 L N -0.378 120.724 121.223 -0.202 0.000 2.095 164 L HA 0.036 4.375 4.340 -0.001 0.000 0.204 164 L C 2.824 179.616 176.870 -0.130 0.000 1.080 164 L CA 1.064 55.731 54.840 -0.289 0.000 0.759 164 L CB -1.519 40.499 42.059 -0.067 0.000 0.914 164 L HN 0.257 nan 8.230 nan 0.000 0.439 165 G N 0.371 109.245 108.800 0.123 0.000 2.442 165 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.219 165 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.219 165 G C 1.609 176.420 174.900 -0.149 0.000 1.141 165 G CA 0.678 45.796 45.100 0.031 0.000 0.763 165 G HN 0.223 nan 8.290 nan 0.000 0.554 166 I N 1.103 121.565 120.570 -0.180 0.000 2.163 166 I HA -0.160 4.010 4.170 -0.001 0.000 0.240 166 I C 3.303 179.215 176.117 -0.341 0.000 1.081 166 I CA 1.026 62.188 61.300 -0.231 0.000 1.353 166 I CB -0.213 37.645 38.000 -0.236 0.000 1.054 166 I HN 0.252 nan 8.210 nan 0.000 0.407 167 A N -0.181 122.325 122.820 -0.523 0.000 1.948 167 A HA -0.308 4.011 4.320 -0.001 0.000 0.220 167 A C 2.243 179.660 177.584 -0.278 0.000 1.177 167 A CA 1.897 53.649 52.037 -0.476 0.000 0.636 167 A CB -0.963 17.650 19.000 -0.644 0.000 0.815 167 A HN 0.578 nan 8.150 nan 0.000 0.449 168 Y N 0.322 120.422 120.300 -0.334 0.000 2.206 168 Y HA -0.075 4.475 4.550 -0.001 0.000 0.292 168 Y C 2.177 177.911 175.900 -0.276 0.000 1.123 168 Y CA 1.631 59.574 58.100 -0.262 0.000 1.142 168 Y CB -0.605 37.660 38.460 -0.325 0.000 1.006 168 Y HN 0.470 nan 8.280 nan 0.000 0.518 169 N N -1.217 117.231 118.700 -0.420 0.000 2.142 169 N HA -0.173 4.567 4.740 -0.001 0.000 0.186 169 N C 1.608 176.911 175.510 -0.345 0.000 1.023 169 N CA 1.761 54.573 53.050 -0.398 0.000 0.852 169 N CB -0.128 38.224 38.487 -0.224 0.000 0.998 169 N HN 0.491 nan 8.380 nan 0.000 0.424 170 T N -1.801 112.574 114.554 -0.298 0.000 3.057 170 T HA 0.129 4.478 4.350 -0.001 0.000 0.254 170 T C 1.102 175.613 174.700 -0.315 0.000 1.094 170 T CA 0.112 62.050 62.100 -0.269 0.000 1.088 170 T CB 0.004 68.738 68.868 -0.223 0.000 0.934 170 T HN 0.249 nan 8.240 nan 0.000 0.497 171 L N -0.402 120.611 121.223 -0.350 0.000 4.232 171 L HA -0.129 4.211 4.340 -0.001 0.000 0.415 171 L C 0.160 176.813 176.870 -0.361 0.000 1.168 171 L CA 0.090 54.709 54.840 -0.368 0.000 0.966 171 L CB -1.727 40.087 42.059 -0.408 0.000 2.052 171 L HN 0.418 nan 8.230 nan 0.000 0.887 172 L N -0.275 120.764 121.223 -0.307 0.000 2.472 172 L HA 0.262 4.601 4.340 -0.001 0.000 0.260 172 L C 1.328 178.055 176.870 -0.239 0.000 1.209 172 L CA -0.147 54.535 54.840 -0.264 0.000 0.817 172 L CB 0.380 42.307 42.059 -0.220 0.000 1.106 172 L HN 0.098 nan 8.230 nan 0.000 0.479 173 R N 1.034 121.425 120.500 -0.182 0.000 2.577 173 R HA 0.198 4.538 4.340 -0.001 0.000 0.269 173 R C 1.337 177.609 176.300 -0.046 0.000 1.084 173 R CA -0.405 55.624 56.100 -0.119 0.000 1.163 173 R CB 0.601 30.882 30.300 -0.031 0.000 1.100 173 R HN 0.629 nan 8.270 nan 0.000 0.547 174 I N -1.101 119.496 120.570 0.044 0.000 2.286 174 I HA -0.162 4.008 4.170 -0.001 0.000 0.248 174 I C 2.011 178.146 176.117 0.030 0.000 1.115 174 I CA 1.649 63.003 61.300 0.090 0.000 1.392 174 I CB -0.519 37.578 38.000 0.161 0.000 1.065 174 I HN 0.578 nan 8.210 nan 0.000 0.418 175 A N 1.427 124.266 122.820 0.031 0.000 1.898 175 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 175 A C 2.190 179.764 177.584 -0.016 0.000 1.181 175 A CA 1.838 53.885 52.037 0.017 0.000 0.620 175 A CB -0.700 18.337 19.000 0.063 0.000 0.819 175 A HN 0.532 nan 8.150 nan 0.000 0.442 176 E N -0.237 119.949 120.200 -0.023 0.000 2.160 176 E HA -0.141 4.208 4.350 -0.001 0.000 0.195 176 E C 1.708 178.269 176.600 -0.065 0.000 0.991 176 E CA 1.330 57.703 56.400 -0.044 0.000 0.810 176 E CB -0.253 29.406 29.700 -0.068 0.000 0.742 176 E HN 0.744 nan 8.360 nan 0.000 0.466 177 I N 0.289 120.807 120.570 -0.087 0.000 2.406 177 I HA -0.130 4.040 4.170 -0.001 0.000 0.249 177 I C 2.338 178.374 176.117 -0.134 0.000 1.122 177 I CA 0.582 61.803 61.300 -0.133 0.000 1.431 177 I CB -0.198 37.681 38.000 -0.203 0.000 1.087 177 I HN 0.068 nan 8.210 nan 0.000 0.424 178 A N 0.748 123.495 122.820 -0.122 0.000 2.024 178 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 178 A C 2.375 179.819 177.584 -0.233 0.000 1.164 178 A CA 1.470 53.409 52.037 -0.164 0.000 0.643 178 A CB -0.582 18.325 19.000 -0.155 0.000 0.806 178 A HN 0.322 nan 8.150 nan 0.000 0.451 179 R N -0.766 119.640 120.500 -0.157 0.000 2.275 179 R HA 0.182 4.522 4.340 -0.001 0.000 0.199 179 R C -0.142 176.213 176.300 0.090 0.000 0.989 179 R CA -0.110 55.927 56.100 -0.105 0.000 1.016 179 R CB -0.202 30.089 30.300 -0.014 0.000 0.918 179 R HN 0.508 nan 8.270 nan 0.000 0.473 180 I N 2.204 122.836 120.570 0.104 0.000 2.683 180 I HA -0.079 4.091 4.170 -0.001 0.000 0.286 180 I C 0.519 176.822 176.117 0.310 0.000 1.175 180 I CA 0.759 62.172 61.300 0.188 0.000 1.429 180 I CB 0.326 38.433 38.000 0.178 0.000 1.371 180 I HN -0.013 nan 8.210 nan 0.000 0.569 181 R N 4.188 124.852 120.500 0.274 0.000 2.668 181 R HA 0.355 4.695 4.340 -0.001 0.000 0.279 181 R C 0.891 177.288 176.300 0.163 0.000 0.976 181 R CA -0.816 55.431 56.100 0.245 0.000 0.978 181 R CB 1.858 32.249 30.300 0.152 0.000 1.133 181 R HN 0.421 nan 8.270 nan 0.000 0.484 182 V N 2.161 122.148 119.914 0.121 0.000 2.490 182 V HA -0.276 3.844 4.120 -0.001 0.000 0.250 182 V C 2.095 178.224 176.094 0.059 0.000 1.061 182 V CA 1.933 64.284 62.300 0.086 0.000 1.064 182 V CB -0.764 31.089 31.823 0.049 0.000 0.670 182 V HN 0.780 nan 8.190 nan 0.000 0.461 183 K N 0.102 120.527 120.400 0.042 0.000 2.515 183 K HA -0.135 4.184 4.320 -0.001 0.000 0.196 183 K C 0.880 177.497 176.600 0.028 0.000 1.038 183 K CA 1.438 57.737 56.287 0.021 0.000 0.967 183 K CB -0.239 32.262 32.500 0.002 0.000 0.780 183 K HN 0.369 nan 8.250 nan 0.000 0.483 184 D N 1.184 121.624 120.400 0.066 0.000 2.348 184 D HA 0.107 4.747 4.640 -0.001 0.000 0.211 184 D C 0.609 176.964 176.300 0.091 0.000 0.998 184 D CA 0.361 54.415 54.000 0.090 0.000 0.873 184 D CB 0.207 41.095 40.800 0.147 0.000 0.925 184 D HN 0.291 nan 8.370 nan 0.000 0.524 185 I N 1.306 121.921 120.570 0.075 0.000 2.365 185 I HA 0.147 4.317 4.170 -0.001 0.000 0.291 185 I C 0.567 176.709 176.117 0.043 0.000 1.004 185 I CA -0.237 61.103 61.300 0.067 0.000 1.311 185 I CB 1.281 39.323 38.000 0.071 0.000 1.401 185 I HN -0.162 nan 8.210 nan 0.000 0.491 186 S N 6.222 121.945 115.700 0.039 0.000 2.851 186 S HA 0.710 5.179 4.470 -0.001 0.000 0.313 186 S C -0.575 174.039 174.600 0.025 0.000 1.163 186 S CA -1.172 57.043 58.200 0.024 0.000 0.850 186 S CB 2.391 65.602 63.200 0.018 0.000 1.245 186 S HN 0.545 nan 8.310 nan 0.000 0.558 187 R N 0.260 120.770 120.500 0.018 0.000 2.795 187 R HA 0.642 4.982 4.340 -0.001 0.000 0.275 187 R C -0.418 175.890 176.300 0.013 0.000 0.981 187 R CA -0.589 55.521 56.100 0.017 0.000 0.917 187 R CB 2.116 32.425 30.300 0.015 0.000 1.202 187 R HN 0.936 nan 8.270 nan 0.000 0.469 188 T N -2.466 112.096 114.554 0.012 0.000 2.754 188 T HA 0.101 4.451 4.350 -0.001 0.000 0.286 188 T C 0.745 175.450 174.700 0.008 0.000 0.997 188 T CA -0.562 61.544 62.100 0.009 0.000 0.982 188 T CB 0.730 69.603 68.868 0.008 0.000 1.027 188 T HN 0.412 nan 8.240 nan 0.000 0.529 189 D N 0.837 121.241 120.400 0.007 0.000 2.123 189 D HA -0.009 4.630 4.640 -0.001 0.000 0.200 189 D C 2.155 178.459 176.300 0.007 0.000 0.976 189 D CA 1.282 55.286 54.000 0.006 0.000 0.831 189 D CB -0.566 40.237 40.800 0.005 0.000 0.974 189 D HN 0.825 nan 8.370 nan 0.000 0.469 190 G N -0.355 108.450 108.800 0.007 0.000 2.776 190 G HA2 0.138 4.097 3.960 -0.001 0.000 0.209 190 G HA3 0.138 4.097 3.960 -0.001 0.000 0.209 190 G C 1.205 176.112 174.900 0.011 0.000 1.145 190 G CA 0.878 45.983 45.100 0.009 0.000 0.791 190 G HN 0.465 nan 8.290 nan 0.000 0.530 191 G N -0.494 108.313 108.800 0.012 0.000 2.339 191 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.209 191 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.209 191 G C 0.666 175.576 174.900 0.018 0.000 1.015 191 G CA -0.114 44.995 45.100 0.015 0.000 0.635 191 G HN 0.618 nan 8.290 nan 0.000 0.499 192 R N 0.376 120.886 120.500 0.016 0.000 2.756 192 R HA 0.552 4.892 4.340 -0.001 0.000 0.264 192 R C 1.011 177.322 176.300 0.018 0.000 1.026 192 R CA 0.267 56.377 56.100 0.017 0.000 1.121 192 R CB 0.323 30.630 30.300 0.011 0.000 0.999 192 R HN 0.438 nan 8.270 nan 0.000 0.449 193 M N 1.345 120.959 119.600 0.022 0.000 2.114 193 M HA 0.374 4.854 4.480 -0.001 0.000 0.280 193 M C -0.789 175.524 176.300 0.021 0.000 1.209 193 M CA 0.075 55.391 55.300 0.027 0.000 1.044 193 M CB 0.704 33.327 32.600 0.038 0.000 1.404 193 M HN 0.357 nan 8.290 nan 0.000 0.499 194 L N 2.072 123.313 121.223 0.029 0.000 2.676 194 L HA 0.428 4.768 4.340 -0.001 0.000 0.262 194 L C -1.436 175.462 176.870 0.047 0.000 0.965 194 L CA -0.276 54.581 54.840 0.028 0.000 0.920 194 L CB 1.399 43.476 42.059 0.030 0.000 1.260 194 L HN 0.604 nan 8.230 nan 0.000 0.422 195 I N 2.320 122.912 120.570 0.037 0.000 2.499 195 I HA 0.292 4.461 4.170 -0.001 0.000 0.296 195 I C 0.021 176.184 176.117 0.076 0.000 0.992 195 I CA -0.553 60.783 61.300 0.060 0.000 1.297 195 I CB 1.245 39.266 38.000 0.036 0.000 1.410 195 I HN 0.537 nan 8.210 nan 0.000 0.507 196 H N 6.905 125.980 119.070 0.009 0.000 2.551 196 H HA 0.382 4.938 4.556 -0.000 0.000 0.321 196 H C -1.231 174.098 175.328 0.003 0.000 1.028 196 H CA -0.691 55.357 56.048 0.001 0.000 1.215 196 H CB 1.150 30.916 29.762 0.007 0.000 1.414 196 H HN 0.318 nan 8.280 nan 0.000 0.480 197 I N 5.173 125.502 120.570 -0.402 0.000 2.336 197 I HA 0.137 4.307 4.170 -0.001 0.000 0.292 197 I C 1.407 177.322 176.117 -0.337 0.000 0.991 197 I CA -0.097 61.047 61.300 -0.260 0.000 1.227 197 I CB 0.993 38.882 38.000 -0.184 0.000 1.366 197 I HN 0.805 nan 8.210 nan 0.000 0.466 198 G N 6.763 115.494 108.800 -0.116 0.000 2.615 198 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.213 198 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.213 198 G C 0.707 175.590 174.900 -0.027 0.000 1.215 198 G CA -0.033 45.045 45.100 -0.035 0.000 0.843 198 G HN 0.514 nan 8.290 nan 0.000 0.571 199 R N 0.721 121.219 120.500 -0.004 0.000 2.393 199 R HA 0.538 4.877 4.340 -0.001 0.000 0.310 199 R C -0.307 175.987 176.300 -0.009 0.000 0.968 199 R CA 0.023 56.124 56.100 0.002 0.000 0.867 199 R CB 1.336 31.649 30.300 0.023 0.000 1.124 199 R HN 0.400 nan 8.270 nan 0.000 0.450 200 T N -0.422 114.125 114.554 -0.013 0.000 2.724 200 T HA 0.220 4.569 4.350 -0.001 0.000 0.274 200 T C 0.888 175.597 174.700 0.015 0.000 0.984 200 T CA -0.854 61.236 62.100 -0.017 0.000 1.024 200 T CB 1.293 70.128 68.868 -0.056 0.000 1.320 200 T HN 0.644 nan 8.240 nan 0.000 0.555 201 K N -0.070 120.345 120.400 0.024 0.000 2.211 201 K HA -0.098 4.221 4.320 -0.001 0.000 0.204 201 K C 1.051 177.686 176.600 0.058 0.000 1.047 201 K CA 1.964 58.286 56.287 0.058 0.000 0.935 201 K CB -0.494 32.054 32.500 0.080 0.000 0.728 201 K HN 0.817 nan 8.250 nan 0.000 0.452 202 T N -1.949 112.628 114.554 0.038 0.000 3.262 202 T HA 0.245 4.595 4.350 -0.001 0.000 0.300 202 T C -0.361 174.356 174.700 0.028 0.000 0.959 202 T CA -0.687 61.439 62.100 0.044 0.000 0.936 202 T CB 0.377 69.279 68.868 0.056 0.000 1.169 202 T HN 0.075 nan 8.240 nan 0.000 0.532 203 L N 1.024 122.255 121.223 0.014 0.000 2.528 203 L HA 0.798 5.137 4.340 -0.001 0.000 0.267 203 L C -1.649 175.224 176.870 0.004 0.000 0.961 203 L CA -0.905 53.938 54.840 0.005 0.000 0.866 203 L CB 2.208 44.257 42.059 -0.015 0.000 1.248 203 L HN 0.029 nan 8.230 nan 0.000 0.404 204 V N 5.214 125.136 119.914 0.014 0.000 2.357 204 V HA 0.908 5.027 4.120 -0.001 0.000 0.281 204 V C -0.710 175.394 176.094 0.016 0.000 1.015 204 V CA 0.827 63.137 62.300 0.016 0.000 0.827 204 V CB 1.230 33.068 31.823 0.024 0.000 1.018 204 V HN 1.089 nan 8.190 nan 0.000 0.432 205 S N 3.366 119.075 115.700 0.016 0.000 2.671 205 S HA 0.502 4.972 4.470 -0.001 0.000 0.277 205 S C 0.643 175.265 174.600 0.037 0.000 1.165 205 S CA 0.197 58.410 58.200 0.022 0.000 0.822 205 S CB 1.959 65.169 63.200 0.016 0.000 1.150 205 S HN 0.926 nan 8.310 nan 0.000 0.479 206 T N -0.711 113.868 114.554 0.042 0.000 3.081 206 T HA 0.338 4.687 4.350 -0.001 0.000 0.255 206 T C 1.706 176.455 174.700 0.083 0.000 1.113 206 T CA 0.550 62.686 62.100 0.059 0.000 1.082 206 T CB -0.278 68.612 68.868 0.038 0.000 0.939 206 T HN 0.910 nan 8.240 nan 0.000 0.506 207 A N 1.410 124.271 122.820 0.068 0.000 2.021 207 A HA 0.564 4.883 4.320 -0.001 0.000 0.216 207 A C 1.852 179.510 177.584 0.124 0.000 1.163 207 A CA 0.777 52.861 52.037 0.078 0.000 0.676 207 A CB -1.201 17.823 19.000 0.041 0.000 0.818 207 A HN 1.019 nan 8.150 nan 0.000 0.453 208 G N -1.545 107.295 108.800 0.066 0.000 2.564 208 G HA2 0.021 3.981 3.960 -0.001 0.000 0.273 208 G HA3 0.021 3.981 3.960 -0.001 0.000 0.273 208 G C 0.114 174.928 174.900 -0.144 0.000 1.242 208 G CA 0.718 45.765 45.100 -0.089 0.000 0.951 208 G HN 1.952 nan 8.290 nan 0.000 0.564 209 V N -0.694 119.036 119.914 -0.306 0.000 3.108 209 V HA 0.636 4.756 4.120 -0.001 0.000 0.287 209 V C -1.653 174.322 176.094 -0.197 0.000 1.436 209 V CA -0.284 61.908 62.300 -0.181 0.000 1.001 209 V CB 1.991 33.719 31.823 -0.160 0.000 1.141 209 V HN 1.077 nan 8.190 nan 0.000 0.443 210 E N 4.636 124.786 120.200 -0.083 0.000 2.129 210 E HA 0.458 4.807 4.350 -0.001 0.000 0.268 210 E C -1.226 175.336 176.600 -0.063 0.000 0.900 210 E CA -0.821 55.554 56.400 -0.042 0.000 0.755 210 E CB 1.930 31.643 29.700 0.022 0.000 1.117 210 E HN 0.423 nan 8.360 nan 0.000 0.410 211 K N 1.610 121.964 120.400 -0.076 0.000 2.263 211 K HA 0.461 4.781 4.320 -0.001 0.000 0.272 211 K C -0.466 176.096 176.600 -0.063 0.000 1.033 211 K CA -0.540 55.691 56.287 -0.092 0.000 0.884 211 K CB 1.737 34.161 32.500 -0.126 0.000 1.107 211 K HN 0.521 nan 8.250 nan 0.000 0.460 212 A N 4.866 127.651 122.820 -0.059 0.000 2.309 212 A HA 0.513 4.833 4.320 -0.001 0.000 0.298 212 A C 0.048 177.602 177.584 -0.049 0.000 1.165 212 A CA -0.564 51.450 52.037 -0.039 0.000 0.821 212 A CB 0.284 19.266 19.000 -0.030 0.000 1.102 212 A HN 0.671 nan 8.150 nan 0.000 0.500 213 L N 1.625 122.831 121.223 -0.028 0.000 2.488 213 L HA 0.494 4.834 4.340 -0.001 0.000 0.249 213 L C 1.243 178.106 176.870 -0.012 0.000 1.151 213 L CA -0.404 54.419 54.840 -0.028 0.000 0.806 213 L CB 0.985 43.044 42.059 0.000 0.000 1.261 213 L HN 0.871 nan 8.230 nan 0.000 0.484 214 S N -0.774 114.926 115.700 -0.000 0.000 2.690 214 S HA 0.429 4.899 4.470 -0.001 0.000 0.285 214 S C 0.855 175.477 174.600 0.036 0.000 1.135 214 S CA -0.764 57.446 58.200 0.016 0.000 1.020 214 S CB 0.592 63.808 63.200 0.026 0.000 1.159 214 S HN 0.503 nan 8.310 nan 0.000 0.534 215 L N 0.475 121.723 121.223 0.042 0.000 2.072 215 L HA 0.134 4.473 4.340 -0.001 0.000 0.205 215 L C 2.865 179.775 176.870 0.066 0.000 1.079 215 L CA 1.289 56.157 54.840 0.047 0.000 0.752 215 L CB -1.234 40.849 42.059 0.040 0.000 0.906 215 L HN 0.966 nan 8.230 nan 0.000 0.436 216 G N -0.191 108.659 108.800 0.083 0.000 2.459 216 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.217 216 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.217 216 G C 1.509 176.494 174.900 0.140 0.000 1.183 216 G CA 1.162 46.333 45.100 0.118 0.000 0.776 216 G HN 0.212 nan 8.290 nan 0.000 0.552 217 V N 0.206 120.202 119.914 0.137 0.000 2.591 217 V HA -0.093 4.027 4.120 -0.001 0.000 0.249 217 V C 2.903 179.061 176.094 0.107 0.000 1.053 217 V CA 1.966 64.351 62.300 0.143 0.000 1.068 217 V CB -0.576 31.304 31.823 0.094 0.000 0.689 217 V HN 0.437 nan 8.190 nan 0.000 0.462 218 T N -0.229 114.373 114.554 0.080 0.000 2.699 218 T HA -0.232 4.118 4.350 -0.001 0.000 0.268 218 T C 2.045 176.791 174.700 0.078 0.000 1.036 218 T CA 1.558 63.700 62.100 0.070 0.000 1.147 218 T CB -0.184 68.715 68.868 0.052 0.000 0.862 218 T HN 0.294 nan 8.240 nan 0.000 0.446 219 K N 0.729 121.176 120.400 0.078 0.000 2.211 219 K HA 0.105 4.425 4.320 -0.001 0.000 0.203 219 K C 2.187 178.841 176.600 0.091 0.000 1.050 219 K CA 0.728 57.059 56.287 0.074 0.000 0.945 219 K CB -0.559 31.980 32.500 0.065 0.000 0.732 219 K HN 0.404 nan 8.250 nan 0.000 0.451 220 L N 0.460 121.751 121.223 0.113 0.000 2.313 220 L HA -0.107 4.233 4.340 -0.001 0.000 0.214 220 L C 2.088 179.050 176.870 0.154 0.000 1.119 220 L CA 0.346 55.264 54.840 0.131 0.000 0.809 220 L CB -0.101 42.051 42.059 0.155 0.000 0.933 220 L HN -0.140 nan 8.230 nan 0.000 0.449 221 V N -1.226 118.777 119.914 0.148 0.000 2.331 221 V HA -0.155 3.965 4.120 -0.001 0.000 0.242 221 V C 2.195 178.388 176.094 0.165 0.000 1.034 221 V CA 1.185 63.592 62.300 0.179 0.000 1.027 221 V CB -0.565 31.351 31.823 0.156 0.000 0.667 221 V HN 0.339 nan 8.190 nan 0.000 0.457 222 E N 0.499 120.760 120.200 0.103 0.000 2.086 222 E HA -0.361 3.988 4.350 -0.001 0.000 0.205 222 E C 2.368 178.996 176.600 0.045 0.000 1.027 222 E CA 2.209 58.643 56.400 0.057 0.000 0.830 222 E CB -0.268 29.459 29.700 0.044 0.000 0.751 222 E HN 0.414 nan 8.360 nan 0.000 0.456 223 R N 0.732 121.276 120.500 0.073 0.000 2.096 223 R HA -0.185 4.155 4.340 -0.001 0.000 0.240 223 R C 2.233 178.583 176.300 0.084 0.000 1.139 223 R CA 1.971 58.111 56.100 0.067 0.000 0.952 223 R CB -0.542 29.810 30.300 0.086 0.000 0.854 223 R HN 0.501 nan 8.270 nan 0.000 0.436 224 W N 0.672 121.946 121.300 -0.043 0.000 2.425 224 W HA -0.141 4.518 4.660 -0.000 0.000 0.277 224 W C 1.321 177.780 176.519 -0.101 0.000 1.231 224 W CA 0.854 58.150 57.345 -0.082 0.000 1.248 224 W CB -0.176 29.202 29.460 -0.135 0.000 1.117 224 W HN 0.174 nan 8.180 nan 0.000 0.568 225 I N 1.844 122.231 120.570 -0.305 0.000 2.076 225 I HA -0.390 3.779 4.170 -0.001 0.000 0.237 225 I C 2.982 178.843 176.117 -0.427 0.000 1.059 225 I CA 2.310 63.345 61.300 -0.442 0.000 1.317 225 I CB -0.737 37.172 38.000 -0.152 0.000 1.037 225 I HN 0.001 nan 8.210 nan 0.000 0.398 226 S N 0.528 116.086 115.700 -0.237 0.000 2.354 226 S HA -0.173 4.296 4.470 -0.001 0.000 0.219 226 S C 1.959 176.424 174.600 -0.225 0.000 1.035 226 S CA 1.419 59.507 58.200 -0.187 0.000 1.037 226 S CB -1.211 61.927 63.200 -0.102 0.000 0.956 226 S HN 0.225 nan 8.310 nan 0.000 0.428 227 V N 2.629 122.430 119.914 -0.190 0.000 3.061 227 V HA -0.148 3.972 4.120 -0.001 0.000 0.269 227 V C 2.637 178.570 176.094 -0.268 0.000 1.154 227 V CA 1.810 64.016 62.300 -0.157 0.000 1.168 227 V CB -1.121 30.676 31.823 -0.043 0.000 0.758 227 V HN 0.902 nan 8.190 nan 0.000 0.530 228 S N -1.960 113.426 115.700 -0.523 0.000 2.741 228 S HA 0.402 4.872 4.470 -0.001 0.000 0.245 228 S C 1.219 175.563 174.600 -0.428 0.000 1.083 228 S CA 0.562 58.379 58.200 -0.637 0.000 0.873 228 S CB 0.944 63.213 63.200 -1.552 0.000 0.814 228 S HN 1.431 nan 8.310 nan 0.000 0.476 229 G N 1.120 109.672 108.800 -0.414 0.000 2.788 229 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.249 229 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.249 229 G C 0.179 174.941 174.900 -0.229 0.000 1.008 229 G CA 0.081 45.027 45.100 -0.257 0.000 1.220 229 G HN 1.491 nan 8.290 nan 0.000 0.506 230 V N -1.567 118.213 119.914 -0.223 0.000 3.392 230 V HA 0.684 4.803 4.120 -0.001 0.000 0.285 230 V C 1.895 177.936 176.094 -0.089 0.000 1.582 230 V CA 1.301 63.519 62.300 -0.136 0.000 1.034 230 V CB 0.224 31.975 31.823 -0.120 0.000 0.846 230 V HN 1.898 nan 8.190 nan 0.000 0.431 231 A N 0.418 123.176 122.820 -0.104 0.000 2.261 231 A HA 0.111 4.430 4.320 -0.001 0.000 0.208 231 A C 1.445 178.995 177.584 -0.057 0.000 1.223 231 A CA 1.074 53.071 52.037 -0.067 0.000 0.833 231 A CB -0.609 18.350 19.000 -0.069 0.000 0.830 231 A HN 0.490 nan 8.150 nan 0.000 0.483 232 D N 0.330 120.693 120.400 -0.062 0.000 2.091 232 D HA -0.040 4.600 4.640 -0.001 0.000 0.199 232 D C 0.308 176.584 176.300 -0.041 0.000 0.980 232 D CA 1.269 55.239 54.000 -0.051 0.000 0.831 232 D CB 0.095 40.862 40.800 -0.054 0.000 0.987 232 D HN 0.391 nan 8.370 nan 0.000 0.460 233 D N -0.800 119.576 120.400 -0.040 0.000 2.440 233 D HA 0.122 4.761 4.640 -0.001 0.000 0.239 233 D C -1.867 174.411 176.300 -0.036 0.000 1.084 233 D CA -2.268 51.709 54.000 -0.038 0.000 0.843 233 D CB 2.031 42.806 40.800 -0.042 0.000 1.097 233 D HN -0.103 nan 8.370 nan 0.000 0.531 234 P HA -0.156 nan 4.420 nan 0.000 0.218 234 P C 0.529 177.813 177.300 -0.027 0.000 1.146 234 P CA 0.751 63.838 63.100 -0.021 0.000 0.813 234 P CB 0.399 32.088 31.700 -0.019 0.000 0.778 235 N N 0.009 118.679 118.700 -0.050 0.000 2.485 235 N HA 0.027 4.767 4.740 -0.001 0.000 0.199 235 N C 0.271 175.693 175.510 -0.146 0.000 1.236 235 N CA 0.212 53.209 53.050 -0.088 0.000 0.852 235 N CB -0.212 38.221 38.487 -0.091 0.000 1.018 235 N HN 0.207 nan 8.380 nan 0.000 0.457 236 N N 0.277 118.927 118.700 -0.084 0.000 2.515 236 N HA 0.133 4.872 4.740 -0.001 0.000 0.279 236 N C -0.477 175.042 175.510 0.015 0.000 1.164 236 N CA -0.118 52.889 53.050 -0.071 0.000 0.982 236 N CB 0.773 39.257 38.487 -0.006 0.000 1.170 236 N HN 0.077 nan 8.380 nan 0.000 0.474 237 Y N 1.068 121.424 120.300 0.094 0.000 2.319 237 Y HA 0.008 4.557 4.550 -0.000 0.000 0.328 237 Y C 1.554 177.570 175.900 0.193 0.000 1.133 237 Y CA -0.766 57.418 58.100 0.141 0.000 1.265 237 Y CB 1.065 39.611 38.460 0.143 0.000 1.218 237 Y HN 0.417 nan 8.280 nan 0.000 0.508 238 L N 3.089 124.566 121.223 0.424 0.000 2.191 238 L HA -0.041 4.298 4.340 -0.001 0.000 0.212 238 L C -0.531 176.599 176.870 0.433 0.000 1.103 238 L CA 1.570 56.642 54.840 0.387 0.000 0.769 238 L CB -0.424 41.885 42.059 0.417 0.000 0.908 238 L HN 0.340 nan 8.230 nan 0.000 0.438 239 F N -0.716 119.423 119.950 0.315 0.000 2.508 239 F HA 0.538 5.064 4.527 -0.001 0.000 0.325 239 F C 0.362 176.295 175.800 0.222 0.000 1.090 239 F CA -0.757 57.390 58.000 0.244 0.000 0.945 239 F CB 1.190 40.204 39.000 0.023 0.000 1.156 239 F HN 0.069 nan 8.300 nan 0.000 0.463 240 C N 0.311 119.845 119.300 0.391 0.000 3.321 240 C HA 0.709 5.169 4.460 -0.001 0.000 0.329 240 C C -0.535 174.583 174.990 0.213 0.000 1.394 240 C CA -1.799 57.385 59.018 0.277 0.000 1.291 240 C CB 1.553 29.464 27.740 0.285 0.000 1.606 240 C HN 0.917 nan 8.230 nan 0.000 0.463 241 R N 0.680 121.267 120.500 0.145 0.000 2.811 241 R HA 0.474 4.814 4.340 -0.001 0.000 0.265 241 R C -0.364 176.015 176.300 0.132 0.000 1.026 241 R CA 0.076 56.238 56.100 0.103 0.000 1.142 241 R CB 0.093 30.437 30.300 0.073 0.000 1.027 241 R HN 1.301 nan 8.270 nan 0.000 0.465 242 V N -1.103 118.869 119.914 0.096 0.000 2.559 242 V HA 0.403 4.523 4.120 -0.001 0.000 0.289 242 V C -0.366 175.765 176.094 0.062 0.000 1.036 242 V CA -1.271 61.090 62.300 0.102 0.000 0.887 242 V CB 1.333 33.236 31.823 0.133 0.000 1.022 242 V HN 0.646 nan 8.190 nan 0.000 0.442 243 R N 2.832 123.363 120.500 0.052 0.000 2.707 243 R HA 0.319 4.659 4.340 -0.001 0.000 0.270 243 R C 1.654 177.974 176.300 0.033 0.000 1.083 243 R CA 0.073 56.195 56.100 0.037 0.000 1.182 243 R CB 0.733 31.052 30.300 0.033 0.000 1.084 243 R HN 0.918 nan 8.270 nan 0.000 0.528 244 K N 0.860 121.275 120.400 0.026 0.000 2.242 244 K HA -0.272 4.048 4.320 -0.001 0.000 0.206 244 K C 0.912 177.527 176.600 0.023 0.000 1.045 244 K CA 2.220 58.521 56.287 0.023 0.000 0.930 244 K CB -0.337 32.174 32.500 0.019 0.000 0.726 244 K HN 0.605 nan 8.250 nan 0.000 0.462 245 N N 0.535 119.249 118.700 0.024 0.000 2.521 245 N HA -0.000 4.739 4.740 -0.001 0.000 0.188 245 N C 0.966 176.491 175.510 0.025 0.000 1.146 245 N CA 0.846 53.909 53.050 0.022 0.000 0.893 245 N CB 0.177 38.675 38.487 0.018 0.000 0.975 245 N HN 0.476 nan 8.380 nan 0.000 0.451 246 G N -0.935 107.885 108.800 0.033 0.000 2.171 246 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.238 246 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.238 246 G C -0.650 174.275 174.900 0.043 0.000 1.039 246 G CA 0.283 45.408 45.100 0.041 0.000 0.759 246 G HN 0.395 nan 8.290 nan 0.000 0.501 247 V N -0.321 119.618 119.914 0.042 0.000 2.444 247 V HA 0.824 4.944 4.120 -0.001 0.000 0.294 247 V C 0.692 176.817 176.094 0.050 0.000 1.022 247 V CA -0.799 61.521 62.300 0.033 0.000 0.850 247 V CB 1.494 33.328 31.823 0.017 0.000 0.992 247 V HN 1.315 nan 8.190 nan 0.000 0.426 248 A N 3.580 126.430 122.820 0.050 0.000 2.492 248 A HA 0.641 4.961 4.320 -0.001 0.000 0.254 248 A C 0.740 178.349 177.584 0.041 0.000 1.091 248 A CA 0.339 52.425 52.037 0.082 0.000 0.768 248 A CB 0.299 19.303 19.000 0.007 0.000 1.028 248 A HN 1.570 nan 8.150 nan 0.000 0.498 249 A N 5.869 128.734 122.820 0.074 0.000 3.079 249 A HA 0.577 4.896 4.320 -0.001 0.000 0.315 249 A C -1.809 175.815 177.584 0.067 0.000 1.334 249 A CA -1.454 50.615 52.037 0.053 0.000 1.048 249 A CB -0.568 18.464 19.000 0.054 0.000 1.156 249 A HN 0.732 nan 8.150 nan 0.000 0.523 250 P HA 0.125 nan 4.420 nan 0.000 0.270 250 P C 0.136 177.473 177.300 0.062 0.000 1.216 250 P CA 0.510 63.644 63.100 0.057 0.000 0.788 250 P CB 0.929 32.628 31.700 -0.002 0.000 0.883 251 S N -0.891 114.858 115.700 0.083 0.000 2.672 251 S HA 0.651 5.120 4.470 -0.001 0.000 0.271 251 S C -1.053 173.557 174.600 0.017 0.000 1.171 251 S CA -0.008 58.231 58.200 0.065 0.000 0.817 251 S CB 0.824 64.091 63.200 0.112 0.000 1.150 251 S HN 0.570 nan 8.310 nan 0.000 0.478 252 A N 0.246 123.034 122.820 -0.053 0.000 2.554 252 A HA 0.415 4.735 4.320 -0.001 0.000 0.266 252 A C 0.563 177.988 177.584 -0.265 0.000 0.938 252 A CA 0.724 52.611 52.037 -0.250 0.000 1.045 252 A CB -0.438 18.451 19.000 -0.185 0.000 1.198 252 A HN 1.106 nan 8.150 nan 0.000 0.528 253 T N -3.857 110.660 114.554 -0.061 0.000 3.010 253 T HA 0.349 4.699 4.350 -0.001 0.000 0.253 253 T C 0.517 175.335 174.700 0.195 0.000 0.939 253 T CA 0.658 62.775 62.100 0.028 0.000 0.910 253 T CB 0.278 69.161 68.868 0.024 0.000 1.226 253 T HN 0.255 nan 8.240 nan 0.000 0.508 254 S N 2.196 118.043 115.700 0.245 0.000 2.519 254 S HA 0.517 4.987 4.470 -0.001 0.000 0.309 254 S C -0.772 174.024 174.600 0.327 0.000 1.100 254 S CA -0.829 57.518 58.200 0.244 0.000 1.059 254 S CB 1.043 64.323 63.200 0.133 0.000 1.008 254 S HN 0.538 nan 8.310 nan 0.000 0.478 255 Q N 2.898 122.786 119.800 0.146 0.000 2.204 255 Q HA 0.617 4.957 4.340 -0.001 0.000 0.254 255 Q C -0.614 175.348 176.000 -0.063 0.000 0.981 255 Q CA -1.122 54.589 55.803 -0.153 0.000 0.897 255 Q CB 0.735 28.995 28.738 -0.796 0.000 1.273 255 Q HN 0.452 nan 8.270 nan 0.000 0.464 256 L N 2.350 123.536 121.223 -0.062 0.000 2.455 256 L HA 0.093 4.433 4.340 -0.001 0.000 0.272 256 L C -0.088 176.736 176.870 -0.076 0.000 1.174 256 L CA 0.754 55.570 54.840 -0.040 0.000 0.869 256 L CB 0.783 42.824 42.059 -0.031 0.000 1.130 256 L HN 0.897 nan 8.230 nan 0.000 0.474 257 S N 2.202 117.871 115.700 -0.052 0.000 2.576 257 S HA 0.063 4.532 4.470 -0.001 0.000 0.272 257 S C 1.350 175.911 174.600 -0.065 0.000 1.352 257 S CA 0.131 58.305 58.200 -0.043 0.000 1.021 257 S CB 0.405 63.592 63.200 -0.021 0.000 0.887 257 S HN 0.821 nan 8.310 nan 0.000 0.542 258 T N 0.063 114.596 114.554 -0.034 0.000 2.857 258 T HA -0.089 4.260 4.350 -0.001 0.000 0.266 258 T C 1.768 176.444 174.700 -0.040 0.000 1.048 258 T CA 0.918 62.998 62.100 -0.033 0.000 1.139 258 T CB -0.454 68.424 68.868 0.016 0.000 0.874 258 T HN 0.637 nan 8.240 nan 0.000 0.455 259 R N 2.183 122.669 120.500 -0.024 0.000 2.154 259 R HA 0.002 4.342 4.340 -0.001 0.000 0.248 259 R C 2.358 178.624 176.300 -0.055 0.000 1.155 259 R CA 1.623 57.709 56.100 -0.024 0.000 0.979 259 R CB -1.054 29.238 30.300 -0.013 0.000 0.869 259 R HN 0.553 nan 8.270 nan 0.000 0.452 260 A N -0.116 122.649 122.820 -0.092 0.000 1.874 260 A HA 0.018 4.337 4.320 -0.001 0.000 0.214 260 A C 2.145 179.572 177.584 -0.263 0.000 1.189 260 A CA 1.084 53.035 52.037 -0.143 0.000 0.615 260 A CB -0.423 18.496 19.000 -0.135 0.000 0.830 260 A HN 0.311 nan 8.150 nan 0.000 0.443 261 L N -0.382 120.626 121.223 -0.359 0.000 2.131 261 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 261 L C 2.470 179.098 176.870 -0.404 0.000 1.092 261 L CA 1.408 55.822 54.840 -0.710 0.000 0.759 261 L CB -0.742 40.902 42.059 -0.692 0.000 0.903 261 L HN 0.502 nan 8.230 nan 0.000 0.435 262 E N 0.321 120.456 120.200 -0.108 0.000 2.077 262 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 262 E C 2.244 178.883 176.600 0.064 0.000 0.989 262 E CA 1.104 57.555 56.400 0.085 0.000 0.800 262 E CB -0.234 29.502 29.700 0.061 0.000 0.746 262 E HN 0.568 nan 8.360 nan 0.000 0.452 263 G N 1.526 110.300 108.800 -0.043 0.000 2.418 263 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.217 263 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.217 263 G C 1.579 176.449 174.900 -0.050 0.000 1.158 263 G CA 0.461 45.542 45.100 -0.031 0.000 0.771 263 G HN 0.143 nan 8.290 nan 0.000 0.545 264 I N -0.362 120.084 120.570 -0.208 0.000 2.530 264 I HA -0.149 4.021 4.170 -0.001 0.000 0.257 264 I C 2.339 178.384 176.117 -0.121 0.000 1.179 264 I CA 0.758 61.904 61.300 -0.256 0.000 1.440 264 I CB -0.220 37.438 38.000 -0.570 0.000 1.087 264 I HN 0.159 nan 8.210 nan 0.000 0.440 265 F N 0.841 120.799 119.950 0.012 0.000 2.059 265 F HA -0.166 4.360 4.527 -0.000 0.000 0.289 265 F C 2.689 178.631 175.800 0.237 0.000 1.128 265 F CA 1.197 59.285 58.000 0.147 0.000 1.181 265 F CB -0.339 38.742 39.000 0.135 0.000 1.012 265 F HN -0.059 nan 8.300 nan 0.000 0.473 266 E N 0.623 121.041 120.200 0.362 0.000 2.136 266 E HA -0.352 3.998 4.350 -0.001 0.000 0.208 266 E C 2.122 178.845 176.600 0.205 0.000 1.035 266 E CA 1.474 58.008 56.400 0.223 0.000 0.838 266 E CB -0.222 29.552 29.700 0.124 0.000 0.748 266 E HN 0.401 nan 8.360 nan 0.000 0.459 267 A N -0.016 122.901 122.820 0.163 0.000 1.858 267 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 267 A C 2.348 180.028 177.584 0.159 0.000 1.190 267 A CA 2.068 54.178 52.037 0.122 0.000 0.617 267 A CB -0.968 18.073 19.000 0.068 0.000 0.827 267 A HN 0.355 nan 8.150 nan 0.000 0.443 268 T N -0.997 113.698 114.554 0.235 0.000 3.139 268 T HA -0.074 4.276 4.350 -0.001 0.000 0.267 268 T C 1.370 176.266 174.700 0.327 0.000 1.164 268 T CA 1.286 63.564 62.100 0.297 0.000 1.075 268 T CB -0.360 68.728 68.868 0.365 0.000 0.904 268 T HN 0.694 nan 8.240 nan 0.000 0.540 269 H N 0.281 119.389 119.070 0.063 0.000 3.017 269 H HA 0.263 4.818 4.556 -0.001 0.000 0.255 269 H C 1.811 176.996 175.328 -0.238 0.000 0.990 269 H CA 0.024 55.840 56.048 -0.387 0.000 1.205 269 H CB 0.383 29.761 29.762 -0.640 0.000 1.460 269 H HN 0.013 nan 8.280 nan 0.000 0.478 270 R N 1.550 122.065 120.500 0.024 0.000 2.391 270 R HA 0.020 4.359 4.340 -0.001 0.000 0.249 270 R C 1.158 177.460 176.300 0.003 0.000 0.957 270 R CA -0.060 56.050 56.100 0.016 0.000 1.093 270 R CB -0.061 30.279 30.300 0.068 0.000 1.156 270 R HN 0.343 nan 8.270 nan 0.000 0.526 271 L N -0.329 120.888 121.223 -0.011 0.000 2.630 271 L HA 0.168 4.507 4.340 -0.001 0.000 0.180 271 L C 1.770 178.650 176.870 0.017 0.000 1.221 271 L CA 1.055 55.909 54.840 0.023 0.000 0.853 271 L CB -0.834 41.264 42.059 0.065 0.000 1.172 271 L HN -0.003 nan 8.230 nan 0.000 0.508 272 I N -0.081 120.491 120.570 0.004 0.000 2.286 272 I HA -0.286 3.883 4.170 -0.001 0.000 0.248 272 I C 1.529 177.825 176.117 0.299 0.000 1.115 272 I CA 1.316 62.691 61.300 0.125 0.000 1.392 272 I CB -0.261 37.823 38.000 0.140 0.000 1.065 272 I HN 0.340 nan 8.210 nan 0.000 0.418 273 Y N 0.687 120.788 120.300 -0.332 0.000 2.500 273 Y HA 0.453 5.002 4.550 -0.000 0.000 0.246 273 Y C 1.430 177.192 175.900 -0.230 0.000 1.146 273 Y CA -0.624 57.275 58.100 -0.335 0.000 1.230 273 Y CB -0.872 37.250 38.460 -0.563 0.000 1.214 273 Y HN 0.145 nan 8.280 nan 0.000 0.526 274 G N 1.650 110.433 108.800 -0.027 0.000 3.032 274 G HA2 0.014 3.974 3.960 -0.001 0.000 0.348 274 G HA3 0.014 3.974 3.960 -0.001 0.000 0.348 274 G C 0.375 175.285 174.900 0.017 0.000 1.541 274 G CA 0.183 45.282 45.100 -0.002 0.000 1.020 274 G HN 1.083 nan 8.290 nan 0.000 0.562 275 A N -0.253 122.583 122.820 0.027 0.000 1.871 275 A HA 0.195 4.515 4.320 -0.001 0.000 0.339 275 A C 0.910 178.523 177.584 0.048 0.000 0.797 275 A CA 2.400 54.457 52.037 0.033 0.000 1.529 275 A CB -0.660 18.353 19.000 0.022 0.000 0.619 275 A HN 2.113 nan 8.150 nan 0.000 0.204 276 K N 3.459 123.893 120.400 0.057 0.000 2.098 276 K HA 0.508 4.827 4.320 -0.001 0.000 0.261 276 K C 0.170 176.793 176.600 0.039 0.000 0.987 276 K CA -0.686 55.639 56.287 0.064 0.000 0.916 276 K CB 0.969 33.508 32.500 0.064 0.000 1.039 276 K HN 0.614 nan 8.250 nan 0.000 0.455 277 D N 1.090 121.513 120.400 0.038 0.000 2.257 277 D HA -0.172 4.467 4.640 -0.001 0.000 0.231 277 D C -0.063 176.247 176.300 0.017 0.000 1.361 277 D CA 1.231 55.246 54.000 0.026 0.000 0.887 277 D CB 0.413 41.229 40.800 0.026 0.000 1.263 277 D HN 0.832 nan 8.370 nan 0.000 0.531 278 D N -1.745 118.663 120.400 0.013 0.000 2.479 278 D HA 0.075 4.715 4.640 -0.001 0.000 0.218 278 D C 1.104 177.408 176.300 0.006 0.000 1.177 278 D CA -0.306 53.699 54.000 0.009 0.000 0.830 278 D CB 0.402 41.206 40.800 0.008 0.000 1.014 278 D HN 0.078 nan 8.370 nan 0.000 0.503 279 S N 0.329 116.034 115.700 0.008 0.000 2.402 279 S HA 0.098 4.567 4.470 -0.001 0.000 0.229 279 S C 2.048 176.650 174.600 0.002 0.000 1.021 279 S CA 1.343 59.547 58.200 0.007 0.000 0.974 279 S CB -0.747 62.459 63.200 0.011 0.000 0.800 279 S HN 0.631 nan 8.310 nan 0.000 0.484 280 G N 0.610 109.410 108.800 -0.001 0.000 2.168 280 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.263 280 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.263 280 G C -0.010 174.882 174.900 -0.013 0.000 0.977 280 G CA 0.559 45.654 45.100 -0.009 0.000 0.659 280 G HN 0.600 nan 8.290 nan 0.000 0.533 281 Q N -0.363 119.435 119.800 -0.004 0.000 2.382 281 Q HA 0.457 4.796 4.340 -0.001 0.000 0.229 281 Q C 0.894 176.887 176.000 -0.010 0.000 1.006 281 Q CA -0.382 55.422 55.803 0.003 0.000 0.916 281 Q CB 0.543 29.294 28.738 0.021 0.000 1.235 281 Q HN 0.390 nan 8.270 nan 0.000 0.512 282 R N 0.803 121.303 120.500 -0.000 0.000 2.500 282 R HA 0.153 4.493 4.340 -0.001 0.000 0.275 282 R C -0.874 175.460 176.300 0.056 0.000 1.051 282 R CA -0.381 55.676 56.100 -0.071 0.000 1.088 282 R CB 0.557 30.786 30.300 -0.119 0.000 1.063 282 R HN 0.665 nan 8.270 nan 0.000 0.511 283 Y N 0.589 120.880 120.300 -0.015 0.000 2.970 283 Y HA -0.231 4.319 4.550 -0.001 0.000 0.164 283 Y C 0.734 176.617 175.900 -0.029 0.000 1.661 283 Y CA 0.005 58.094 58.100 -0.018 0.000 0.895 283 Y CB -1.410 37.047 38.460 -0.005 0.000 1.437 283 Y HN 0.644 nan 8.280 nan 0.000 0.371 284 L N -0.185 121.060 121.223 0.036 0.000 2.609 284 L HA 0.534 4.874 4.340 -0.001 0.000 0.230 284 L C 1.266 178.073 176.870 -0.106 0.000 1.087 284 L CA 0.832 55.677 54.840 0.008 0.000 0.874 284 L CB 0.438 42.505 42.059 0.014 0.000 1.114 284 L HN 0.554 nan 8.230 nan 0.000 0.488 285 A N -2.021 120.681 122.820 -0.198 0.000 2.566 285 A HA 0.491 4.811 4.320 -0.001 0.000 0.292 285 A C -1.598 175.825 177.584 -0.268 0.000 1.112 285 A CA -0.612 51.062 52.037 -0.606 0.000 0.707 285 A CB 0.489 19.241 19.000 -0.413 0.000 1.302 285 A HN -0.002 nan 8.150 nan 0.000 0.409 286 W N 1.417 122.476 121.300 -0.402 0.000 2.364 286 W HA 0.343 5.003 4.660 -0.001 0.000 0.343 286 W C 0.835 177.277 176.519 -0.129 0.000 1.237 286 W CA 0.813 58.041 57.345 -0.193 0.000 1.319 286 W CB -0.138 29.296 29.460 -0.043 0.000 1.179 286 W HN 0.959 nan 8.180 nan 0.000 0.578 287 S N -0.258 115.419 115.700 -0.038 0.000 2.819 287 S HA 0.643 5.112 4.470 -0.001 0.000 0.299 287 S C 0.876 175.352 174.600 -0.206 0.000 1.192 287 S CA -0.387 57.821 58.200 0.012 0.000 0.847 287 S CB 1.162 64.417 63.200 0.092 0.000 1.224 287 S HN 0.520 nan 8.310 nan 0.000 0.537 288 G N 0.268 109.161 108.800 0.155 0.000 2.513 288 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.219 288 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.219 288 G C 0.997 175.971 174.900 0.124 0.000 1.160 288 G CA 1.439 46.699 45.100 0.268 0.000 0.767 288 G HN 0.816 nan 8.290 nan 0.000 0.571 289 H N 0.299 119.371 119.070 0.005 0.000 2.555 289 H HA 0.204 4.759 4.556 -0.001 0.000 0.269 289 H C 2.803 178.090 175.328 -0.068 0.000 0.988 289 H CA 0.692 56.754 56.048 0.023 0.000 1.178 289 H CB 0.230 30.074 29.762 0.137 0.000 1.373 289 H HN 0.302 nan 8.280 nan 0.000 0.588 290 S N 0.254 115.854 115.700 -0.167 0.000 2.368 290 S HA -0.300 4.170 4.470 -0.001 0.000 0.226 290 S C 2.492 177.016 174.600 -0.126 0.000 1.044 290 S CA 1.309 59.389 58.200 -0.200 0.000 1.062 290 S CB -0.575 62.346 63.200 -0.464 0.000 0.931 290 S HN 0.627 nan 8.310 nan 0.000 0.440 291 A N 1.386 124.079 122.820 -0.211 0.000 1.933 291 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 291 A C 2.119 179.692 177.584 -0.019 0.000 1.175 291 A CA 1.580 53.645 52.037 0.046 0.000 0.628 291 A CB -0.518 18.504 19.000 0.036 0.000 0.814 291 A HN 0.418 nan 8.150 nan 0.000 0.444 292 R N -0.724 119.692 120.500 -0.139 0.000 2.075 292 R HA -0.105 4.235 4.340 -0.001 0.000 0.230 292 R C 2.158 178.365 176.300 -0.156 0.000 1.140 292 R CA 1.839 57.800 56.100 -0.232 0.000 0.928 292 R CB -0.613 29.456 30.300 -0.385 0.000 0.834 292 R HN 0.366 nan 8.270 nan 0.000 0.429 293 V N 0.701 120.593 119.914 -0.035 0.000 2.594 293 V HA -0.082 4.038 4.120 -0.001 0.000 0.253 293 V C 1.887 178.018 176.094 0.062 0.000 1.069 293 V CA 2.280 64.621 62.300 0.069 0.000 1.082 293 V CB -0.585 31.375 31.823 0.228 0.000 0.680 293 V HN 0.596 nan 8.190 nan 0.000 0.469 294 G N -0.181 108.664 108.800 0.075 0.000 2.511 294 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.216 294 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.216 294 G C 1.804 176.787 174.900 0.138 0.000 1.218 294 G CA 1.167 46.345 45.100 0.130 0.000 0.788 294 G HN 0.817 nan 8.290 nan 0.000 0.560 295 A N 1.060 123.935 122.820 0.093 0.000 1.933 295 A HA 0.239 4.559 4.320 -0.001 0.000 0.218 295 A C 2.825 180.389 177.584 -0.032 0.000 1.175 295 A CA 2.317 54.322 52.037 -0.053 0.000 0.628 295 A CB -0.834 17.893 19.000 -0.455 0.000 0.814 295 A HN 0.949 nan 8.150 nan 0.000 0.444 296 A N -0.369 122.437 122.820 -0.022 0.000 1.948 296 A HA -0.221 4.099 4.320 -0.001 0.000 0.220 296 A C 2.216 179.814 177.584 0.023 0.000 1.177 296 A CA 2.106 54.153 52.037 0.017 0.000 0.636 296 A CB -0.398 18.601 19.000 -0.002 0.000 0.815 296 A HN 0.510 nan 8.150 nan 0.000 0.449 297 R N -0.186 120.337 120.500 0.039 0.000 2.060 297 R HA -0.059 4.281 4.340 -0.001 0.000 0.225 297 R C 1.775 178.099 176.300 0.040 0.000 1.155 297 R CA 1.513 57.638 56.100 0.041 0.000 0.930 297 R CB -0.521 29.812 30.300 0.054 0.000 0.829 297 R HN 0.445 nan 8.270 nan 0.000 0.433 298 D N 0.029 120.465 120.400 0.060 0.000 2.276 298 D HA -0.252 4.387 4.640 -0.001 0.000 0.200 298 D C 1.736 178.060 176.300 0.041 0.000 1.004 298 D CA 1.490 55.529 54.000 0.064 0.000 0.898 298 D CB -0.068 40.803 40.800 0.118 0.000 0.906 298 D HN 0.332 nan 8.370 nan 0.000 0.457 299 M N 0.068 119.682 119.600 0.024 0.000 2.102 299 M HA -0.047 4.433 4.480 -0.001 0.000 0.259 299 M C 2.480 178.788 176.300 0.013 0.000 1.083 299 M CA 1.163 56.470 55.300 0.012 0.000 1.141 299 M CB -0.297 32.304 32.600 0.002 0.000 1.318 299 M HN -0.017 nan 8.290 nan 0.000 0.421 300 A N 0.557 123.385 122.820 0.012 0.000 1.903 300 A HA -0.263 4.057 4.320 -0.001 0.000 0.219 300 A C 2.170 179.760 177.584 0.010 0.000 1.191 300 A CA 2.270 54.311 52.037 0.007 0.000 0.638 300 A CB -1.000 18.001 19.000 0.001 0.000 0.823 300 A HN 0.498 nan 8.150 nan 0.000 0.451 301 R N -0.553 119.957 120.500 0.015 0.000 2.159 301 R HA -0.077 4.263 4.340 -0.001 0.000 0.237 301 R C 1.856 178.166 176.300 0.016 0.000 1.131 301 R CA 1.257 57.367 56.100 0.017 0.000 0.982 301 R CB -0.294 30.020 30.300 0.023 0.000 0.868 301 R HN 0.471 nan 8.270 nan 0.000 0.453 302 A N -0.452 122.378 122.820 0.018 0.000 2.251 302 A HA 0.235 4.555 4.320 -0.001 0.000 0.209 302 A C 1.111 178.702 177.584 0.012 0.000 1.187 302 A CA 0.590 52.637 52.037 0.017 0.000 0.823 302 A CB 0.062 19.074 19.000 0.020 0.000 0.846 302 A HN 0.501 nan 8.150 nan 0.000 0.486 303 G N -0.581 108.225 108.800 0.010 0.000 2.182 303 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.248 303 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.248 303 G C 0.128 175.032 174.900 0.006 0.000 1.042 303 G CA 0.106 45.209 45.100 0.007 0.000 0.775 303 G HN 0.822 nan 8.290 nan 0.000 0.501 304 V N 0.934 120.852 119.914 0.006 0.000 2.924 304 V HA 0.542 4.661 4.120 -0.001 0.000 0.305 304 V C 1.591 177.689 176.094 0.007 0.000 1.073 304 V CA 0.070 62.374 62.300 0.006 0.000 1.098 304 V CB 1.338 33.164 31.823 0.005 0.000 1.000 304 V HN 1.145 nan 8.190 nan 0.000 0.484 305 S N 3.879 119.583 115.700 0.007 0.000 2.587 305 S HA 0.175 4.644 4.470 -0.001 0.000 0.260 305 S C 1.088 175.696 174.600 0.013 0.000 1.353 305 S CA -0.415 57.790 58.200 0.008 0.000 0.995 305 S CB 0.330 63.534 63.200 0.007 0.000 0.912 305 S HN 0.445 nan 8.310 nan 0.000 0.568 306 I N 1.842 122.419 120.570 0.011 0.000 2.163 306 I HA -0.030 4.139 4.170 -0.001 0.000 0.240 306 I C -0.246 175.890 176.117 0.032 0.000 1.081 306 I CA 0.718 62.027 61.300 0.016 0.000 1.353 306 I CB -2.993 35.012 38.000 0.007 0.000 1.054 306 I HN 0.591 nan 8.210 nan 0.000 0.407 307 P HA -0.185 nan 4.420 nan 0.000 0.215 307 P C 1.441 178.763 177.300 0.037 0.000 1.153 307 P CA 1.612 64.732 63.100 0.034 0.000 0.853 307 P CB -0.082 31.631 31.700 0.021 0.000 0.788 308 E N -0.286 119.929 120.200 0.025 0.000 2.118 308 E HA -0.130 4.219 4.350 -0.001 0.000 0.195 308 E C 2.255 178.874 176.600 0.032 0.000 0.992 308 E CA 0.865 57.275 56.400 0.017 0.000 0.804 308 E CB -0.462 29.241 29.700 0.006 0.000 0.741 308 E HN 0.299 nan 8.360 nan 0.000 0.458 309 I N 0.480 121.085 120.570 0.059 0.000 2.315 309 I HA -0.255 3.915 4.170 -0.001 0.000 0.248 309 I C 2.382 178.634 176.117 0.225 0.000 1.117 309 I CA 0.886 62.254 61.300 0.114 0.000 1.404 309 I CB -0.136 37.928 38.000 0.106 0.000 1.071 309 I HN 0.166 nan 8.210 nan 0.000 0.419 310 M N -0.209 119.513 119.600 0.204 0.000 2.213 310 M HA -0.229 4.251 4.480 -0.001 0.000 0.263 310 M C 2.242 178.622 176.300 0.134 0.000 1.062 310 M CA 1.755 57.230 55.300 0.292 0.000 1.105 310 M CB -0.238 32.475 32.600 0.189 0.000 1.385 310 M HN 0.276 nan 8.290 nan 0.000 0.417 311 Q N -0.358 119.463 119.800 0.036 0.000 2.096 311 Q HA -0.019 4.321 4.340 -0.001 0.000 0.197 311 Q C 2.304 178.227 176.000 -0.129 0.000 0.964 311 Q CA 1.319 57.094 55.803 -0.047 0.000 0.838 311 Q CB -0.203 28.512 28.738 -0.038 0.000 0.906 311 Q HN 0.562 nan 8.270 nan 0.000 0.444 312 A N 1.086 123.838 122.820 -0.114 0.000 1.933 312 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 312 A C 2.198 179.563 177.584 -0.365 0.000 1.175 312 A CA 1.755 53.678 52.037 -0.190 0.000 0.628 312 A CB -0.898 18.020 19.000 -0.136 0.000 0.814 312 A HN 0.462 nan 8.150 nan 0.000 0.444 313 G N -2.103 106.392 108.800 -0.509 0.000 2.492 313 G HA2 0.342 4.302 3.960 -0.001 0.000 0.214 313 G HA3 0.342 4.302 3.960 -0.001 0.000 0.214 313 G C 1.171 175.297 174.900 -1.290 0.000 1.147 313 G CA 0.664 44.916 45.100 -1.413 0.000 0.809 313 G HN 1.718 nan 8.290 nan 0.000 0.533 314 G N -1.717 106.657 108.800 -0.711 0.000 2.131 314 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.201 314 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.201 314 G C 0.096 174.810 174.900 -0.310 0.000 1.000 314 G CA -0.152 44.680 45.100 -0.447 0.000 0.680 314 G HN 0.241 nan 8.290 nan 0.000 0.514 315 W N -0.328 120.962 121.300 -0.016 0.000 2.448 315 W HA 0.596 5.256 4.660 -0.000 0.000 0.339 315 W C 1.062 177.584 176.519 0.006 0.000 1.124 315 W CA 0.160 57.513 57.345 0.012 0.000 1.262 315 W CB 1.005 30.484 29.460 0.032 0.000 1.251 315 W HN 0.036 nan 8.180 nan 0.000 0.597 316 T N 0.813 115.524 114.554 0.262 0.000 3.037 316 T HA -0.030 4.320 4.350 -0.001 0.000 0.252 316 T C 0.183 174.950 174.700 0.112 0.000 1.073 316 T CA 0.497 62.683 62.100 0.142 0.000 1.091 316 T CB 0.107 69.035 68.868 0.100 0.000 0.935 316 T HN 0.325 nan 8.240 nan 0.000 0.488 317 N N -0.384 118.383 118.700 0.112 0.000 2.331 317 N HA 0.313 5.053 4.740 -0.001 0.000 0.280 317 N C 0.872 176.383 175.510 0.002 0.000 1.155 317 N CA -0.417 52.663 53.050 0.049 0.000 0.822 317 N CB 1.563 40.068 38.487 0.029 0.000 1.619 317 N HN -0.219 nan 8.380 nan 0.000 0.476 318 V N 1.763 121.671 119.914 -0.010 0.000 2.311 318 V HA -0.364 3.756 4.120 -0.001 0.000 0.256 318 V C 1.706 177.754 176.094 -0.077 0.000 1.077 318 V CA 2.330 64.605 62.300 -0.042 0.000 1.067 318 V CB -1.201 30.605 31.823 -0.029 0.000 0.659 318 V HN 0.723 nan 8.190 nan 0.000 0.451 319 N N 0.271 118.936 118.700 -0.059 0.000 2.089 319 N HA -0.220 4.520 4.740 -0.001 0.000 0.198 319 N C 1.397 176.833 175.510 -0.123 0.000 1.017 319 N CA 2.344 55.350 53.050 -0.073 0.000 0.880 319 N CB -0.393 38.065 38.487 -0.047 0.000 1.042 319 N HN 0.557 nan 8.380 nan 0.000 0.446 320 I N -0.895 119.578 120.570 -0.162 0.000 2.368 320 I HA -0.078 4.091 4.170 -0.001 0.000 0.238 320 I C 2.112 177.973 176.117 -0.426 0.000 1.076 320 I CA 0.422 61.554 61.300 -0.280 0.000 1.397 320 I CB -0.858 36.971 38.000 -0.285 0.000 1.141 320 I HN -0.111 nan 8.210 nan 0.000 0.430 321 V N 0.473 120.050 119.914 -0.561 0.000 2.280 321 V HA -0.419 3.700 4.120 -0.001 0.000 0.258 321 V C 2.625 178.536 176.094 -0.305 0.000 1.081 321 V CA 2.511 64.461 62.300 -0.584 0.000 1.070 321 V CB -0.624 31.019 31.823 -0.301 0.000 0.666 321 V HN 0.428 nan 8.190 nan 0.000 0.450 322 M N 0.734 120.209 119.600 -0.207 0.000 2.080 322 M HA -0.168 4.311 4.480 -0.001 0.000 0.260 322 M C 2.044 178.262 176.300 -0.137 0.000 1.068 322 M CA 2.224 57.443 55.300 -0.136 0.000 1.109 322 M CB -1.136 31.401 32.600 -0.105 0.000 1.342 322 M HN 0.706 nan 8.290 nan 0.000 0.405 323 N N -0.516 118.077 118.700 -0.178 0.000 2.002 323 N HA -0.308 4.432 4.740 -0.001 0.000 0.199 323 N C 1.733 177.147 175.510 -0.160 0.000 1.060 323 N CA 2.259 55.195 53.050 -0.190 0.000 0.867 323 N CB -1.361 36.966 38.487 -0.266 0.000 1.069 323 N HN 0.487 nan 8.380 nan 0.000 0.430 324 Y N 1.032 121.206 120.300 -0.210 0.000 2.653 324 Y HA -0.083 4.467 4.550 -0.001 0.000 0.271 324 Y C 0.549 176.384 175.900 -0.109 0.000 1.177 324 Y CA 0.274 58.281 58.100 -0.154 0.000 1.527 324 Y CB -0.142 38.202 38.460 -0.194 0.000 0.955 324 Y HN 0.202 nan 8.280 nan 0.000 0.612 325 I N 0.292 120.861 120.570 -0.002 0.000 2.321 325 I HA 0.260 4.430 4.170 -0.001 0.000 0.291 325 I C 0.866 176.970 176.117 -0.021 0.000 0.998 325 I CA -0.365 60.932 61.300 -0.006 0.000 1.227 325 I CB 1.658 39.645 38.000 -0.022 0.000 1.368 325 I HN 0.045 nan 8.210 nan 0.000 0.466 326 R N 4.463 124.959 120.500 -0.008 0.000 2.507 326 R HA 0.233 4.573 4.340 -0.001 0.000 0.230 326 R C 0.462 176.760 176.300 -0.004 0.000 0.897 326 R CA 0.024 56.116 56.100 -0.014 0.000 1.006 326 R CB 0.248 30.537 30.300 -0.018 0.000 1.341 326 R HN 0.692 nan 8.270 nan 0.000 0.604 327 N N 0.068 118.772 118.700 0.007 0.000 6.457 327 N HA -0.252 4.487 4.740 -0.001 0.000 0.399 327 N C -0.775 174.744 175.510 0.015 0.000 0.936 327 N CA 1.388 54.445 53.050 0.013 0.000 1.608 327 N CB -0.347 38.144 38.487 0.006 0.000 0.771 327 N HN 0.126 nan 8.380 nan 0.000 0.452 328 L N 0.867 122.100 121.223 0.017 0.000 2.637 328 L HA -0.182 4.157 4.340 -0.001 0.000 0.323 328 L C 1.848 178.727 176.870 0.015 0.000 1.289 328 L CA 1.612 56.463 54.840 0.018 0.000 0.847 328 L CB -0.007 42.061 42.059 0.015 0.000 1.070 328 L HN 0.593 nan 8.230 nan 0.000 0.548 329 D N -1.289 119.121 120.400 0.017 0.000 2.797 329 D HA -0.003 4.636 4.640 -0.001 0.000 0.151 329 D C 1.512 177.819 176.300 0.012 0.000 1.472 329 D CA 0.629 54.637 54.000 0.013 0.000 1.553 329 D CB 0.512 41.322 40.800 0.017 0.000 1.590 329 D HN 0.529 nan 8.370 nan 0.000 0.217 330 S N 0.814 116.523 115.700 0.014 0.000 1.803 330 S HA -0.343 4.127 4.470 -0.001 0.000 0.531 330 S C 1.464 176.068 174.600 0.007 0.000 0.919 330 S CA 2.877 61.084 58.200 0.010 0.000 3.338 330 S CB -0.674 62.533 63.200 0.012 0.000 2.326 330 S HN 0.408 nan 8.310 nan 0.000 0.574 331 E N 0.421 120.626 120.200 0.007 0.000 2.318 331 E HA 0.163 4.513 4.350 -0.001 0.000 0.193 331 E C 1.137 177.741 176.600 0.006 0.000 0.998 331 E CA 0.641 57.045 56.400 0.005 0.000 0.859 331 E CB 0.083 29.787 29.700 0.005 0.000 0.812 331 E HN 0.790 nan 8.360 nan 0.000 0.492 332 T N -0.987 113.571 114.554 0.008 0.000 14.226 332 T HA -0.161 4.188 4.350 -0.001 0.000 0.419 332 T C 0.472 175.177 174.700 0.008 0.000 1.441 332 T CA -0.039 62.066 62.100 0.008 0.000 2.330 332 T CB -1.415 67.456 68.868 0.005 0.000 2.755 332 T HN 0.604 nan 8.240 nan 0.000 0.201 333 G N -0.325 108.478 108.800 0.006 0.000 2.368 333 G HA2 0.802 4.762 3.960 -0.001 0.000 0.293 333 G HA3 0.802 4.762 3.960 -0.001 0.000 0.293 333 G C -0.136 174.766 174.900 0.003 0.000 1.467 333 G CA 1.041 46.145 45.100 0.006 0.000 0.804 333 G HN 2.428 nan 8.290 nan 0.000 0.535 334 A N -0.424 122.398 122.820 0.003 0.000 4.761 334 A HA -0.117 4.203 4.320 -0.001 0.000 0.265 334 A C 1.985 179.569 177.584 0.000 0.000 2.279 334 A CA 2.038 54.075 52.037 0.001 0.000 0.716 334 A CB -1.732 17.267 19.000 -0.001 0.000 1.057 334 A HN 1.609 nan 8.150 nan 0.000 0.318 335 M N -0.386 119.213 119.600 -0.001 0.000 2.065 335 M HA -0.100 4.380 4.480 -0.001 0.000 0.259 335 M C 2.322 178.621 176.300 -0.001 0.000 1.071 335 M CA 2.582 57.881 55.300 -0.002 0.000 1.109 335 M CB -1.821 30.777 32.600 -0.003 0.000 1.313 335 M HN 0.811 nan 8.290 nan 0.000 0.408 336 V N 0.224 120.138 119.914 -0.000 0.000 2.278 336 V HA -0.284 3.836 4.120 -0.001 0.000 0.251 336 V C 2.627 178.721 176.094 0.001 0.000 1.062 336 V CA 1.902 64.202 62.300 0.000 0.000 1.038 336 V CB -0.963 30.860 31.823 0.001 0.000 0.646 336 V HN 0.471 nan 8.190 nan 0.000 0.447 337 R N -0.500 120.001 120.500 0.002 0.000 2.189 337 R HA -0.047 4.292 4.340 -0.001 0.000 0.223 337 R C 2.121 178.422 176.300 0.002 0.000 1.092 337 R CA 1.201 57.302 56.100 0.002 0.000 0.989 337 R CB -0.214 30.088 30.300 0.003 0.000 0.876 337 R HN 0.491 nan 8.270 nan 0.000 0.457 338 L N 0.019 121.243 121.223 0.001 0.000 2.162 338 L HA -0.057 4.283 4.340 -0.001 0.000 0.205 338 L C 2.386 179.256 176.870 0.000 0.000 1.086 338 L CA 0.495 55.335 54.840 0.000 0.000 0.778 338 L CB -0.163 41.896 42.059 -0.000 0.000 0.928 338 L HN 0.210 nan 8.230 nan 0.000 0.446 339 L N -0.115 121.108 121.223 -0.000 0.000 2.056 339 L HA -0.166 4.174 4.340 -0.001 0.000 0.207 339 L C 0.724 177.594 176.870 -0.000 0.000 1.078 339 L CA 1.012 55.852 54.840 -0.001 0.000 0.749 339 L CB -0.163 41.895 42.059 -0.001 0.000 0.901 339 L HN 0.226 nan 8.230 nan 0.000 0.433 340 E N 1.247 121.447 120.200 0.000 0.000 1.858 340 E HA -0.027 4.322 4.350 -0.001 0.000 0.278 340 E C -0.138 176.462 176.600 0.001 0.000 1.172 340 E CA -0.328 56.073 56.400 0.000 0.000 1.127 340 E CB -0.151 29.549 29.700 0.001 0.000 1.084 340 E HN 0.169 nan 8.360 nan 0.000 0.455 341 D N 0.000 120.400 120.400 0.000 0.000 6.856 341 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 341 D CA 0.000 54.000 54.000 0.001 0.000 0.868 341 D CB 0.000 40.800 40.800 0.000 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683