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 1pp4_1_B DATA FIRST_RESID 1 DATA SEQUENCE TTVYLAGDST MAKNGGGSGT NGWGEYLASY LSATVVNDAV AGRSARSYTR DATA SEQUENCE EGRFENIADV VTAGDYVIVE FGHNDGGSLS TDNGRTDcSG TGAEVcYSVY DATA SEQUENCE DGVNETILTF PAYLENAAKL FTAKGAKVIL SSQTPNNPWE TGTFVNSPTR DATA SEQUENCE FVEYAELAAE VAGVEYVDHW SYVDSIYETL GNATVNSYFP IDHTHTSPAG DATA SEQUENCE AEVVAEAFLK AVVcTGTSLK SVLTTTSFEG TcL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.724 174.700 0.040 0.000 1.109 1 T CA 0.000 62.142 62.100 0.070 0.000 1.349 1 T CB 0.000 68.946 68.868 0.130 0.000 0.612 2 T N 1.401 115.978 114.554 0.038 0.000 2.893 2 T HA 0.734 5.084 4.350 0.001 0.000 0.291 2 T C -0.805 173.844 174.700 -0.084 0.000 1.028 2 T CA -0.718 61.325 62.100 -0.096 0.000 0.995 2 T CB 1.835 70.581 68.868 -0.203 0.000 1.051 2 T HN 0.454 nan 8.240 nan 0.000 0.470 3 V N 2.843 122.615 119.914 -0.236 0.000 2.407 3 V HA 0.417 4.537 4.120 0.001 0.000 0.291 3 V C -1.412 174.486 176.094 -0.326 0.000 1.018 3 V CA -0.884 61.339 62.300 -0.129 0.000 0.842 3 V CB 0.837 32.624 31.823 -0.060 0.000 0.996 3 V HN 0.822 nan 8.190 nan 0.000 0.426 4 Y N 4.990 125.276 120.300 -0.024 0.000 2.330 4 Y HA 0.635 5.186 4.550 0.001 0.000 0.336 4 Y C 0.119 175.970 175.900 -0.081 0.000 1.036 4 Y CA -0.655 57.409 58.100 -0.060 0.000 1.125 4 Y CB 1.486 39.896 38.460 -0.083 0.000 1.194 4 Y HN 0.416 nan 8.280 nan 0.000 0.469 5 L N 3.775 125.007 121.223 0.015 0.000 2.296 5 L HA 0.802 5.143 4.340 0.001 0.000 0.286 5 L C -0.297 176.536 176.870 -0.063 0.000 1.023 5 L CA -0.925 53.850 54.840 -0.109 0.000 0.812 5 L CB 1.428 43.317 42.059 -0.283 0.000 1.223 5 L HN 0.706 nan 8.230 nan 0.000 0.421 6 A N 2.551 125.312 122.820 -0.097 0.000 2.319 6 A HA 0.935 5.256 4.320 0.001 0.000 0.310 6 A C -0.039 177.193 177.584 -0.587 0.000 1.152 6 A CA -0.039 51.890 52.037 -0.179 0.000 0.783 6 A CB 1.473 20.538 19.000 0.108 0.000 1.184 6 A HN 0.837 nan 8.150 nan 0.000 0.474 7 G N 1.584 109.919 108.800 -0.775 0.000 2.494 7 G HA2 0.557 4.517 3.960 0.001 0.000 0.308 7 G HA3 0.557 4.517 3.960 0.001 0.000 0.308 7 G C -1.255 173.336 174.900 -0.515 0.000 1.263 7 G CA 0.125 44.605 45.100 -1.034 0.000 0.840 7 G HN 0.829 nan 8.290 nan 0.000 0.479 8 D N -1.699 118.548 120.400 -0.256 0.000 2.636 8 D HA 0.444 5.084 4.640 0.001 0.000 0.236 8 D C 1.851 178.163 176.300 0.020 0.000 1.176 8 D CA 0.682 54.692 54.000 0.016 0.000 1.081 8 D CB 0.044 40.939 40.800 0.158 0.000 1.213 8 D HN 0.648 nan 8.370 nan 0.000 0.633 9 S N -1.601 114.156 115.700 0.094 0.000 2.469 9 S HA -0.169 4.302 4.470 0.001 0.000 0.238 9 S C 1.670 176.354 174.600 0.138 0.000 0.998 9 S CA 1.414 59.685 58.200 0.120 0.000 0.957 9 S CB -1.444 61.887 63.200 0.219 0.000 0.764 9 S HN 0.674 nan 8.310 nan 0.000 0.514 10 T N -1.906 112.708 114.554 0.099 0.000 3.113 10 T HA 0.284 4.634 4.350 0.001 0.000 0.256 10 T C 1.354 176.133 174.700 0.132 0.000 1.131 10 T CA 0.476 62.659 62.100 0.139 0.000 1.074 10 T CB -0.107 68.850 68.868 0.149 0.000 0.944 10 T HN 0.478 nan 8.240 nan 0.000 0.516 11 M N 0.334 119.883 119.600 -0.085 0.000 2.470 11 M HA 0.548 5.028 4.480 0.001 0.000 0.262 11 M C 0.941 177.037 176.300 -0.340 0.000 1.211 11 M CA -0.106 54.915 55.300 -0.464 0.000 1.125 11 M CB 0.488 32.706 32.600 -0.636 0.000 1.480 11 M HN 0.249 nan 8.290 nan 0.000 0.541 12 A N 2.256 124.972 122.820 -0.173 0.000 2.448 12 A HA 0.109 4.430 4.320 0.001 0.000 0.239 12 A C 0.054 177.584 177.584 -0.090 0.000 1.080 12 A CA -0.048 51.918 52.037 -0.118 0.000 0.779 12 A CB 0.065 19.035 19.000 -0.049 0.000 1.026 12 A HN 0.484 nan 8.150 nan 0.000 0.499 13 K N 0.982 121.330 120.400 -0.088 0.000 2.401 13 K HA 0.029 4.349 4.320 0.001 0.000 0.278 13 K C -0.034 176.539 176.600 -0.045 0.000 1.018 13 K CA 0.411 56.652 56.287 -0.077 0.000 0.981 13 K CB 0.001 32.452 32.500 -0.081 0.000 0.933 13 K HN 0.751 nan 8.250 nan 0.000 0.477 14 N N 1.808 120.489 118.700 -0.031 0.000 2.936 14 N HA -0.207 4.534 4.740 0.001 0.000 0.236 14 N C 0.737 176.238 175.510 -0.015 0.000 0.930 14 N CA 1.073 54.111 53.050 -0.019 0.000 0.966 14 N CB -1.737 36.734 38.487 -0.026 0.000 1.090 14 N HN 1.019 nan 8.380 nan 0.000 0.592 15 G N 0.048 108.847 108.800 -0.000 0.000 2.699 15 G HA2 -0.347 3.613 3.960 0.001 0.000 0.347 15 G HA3 -0.347 3.613 3.960 0.001 0.000 0.347 15 G C 0.838 175.716 174.900 -0.037 0.000 1.225 15 G CA 1.504 46.619 45.100 0.025 0.000 0.973 15 G HN 1.106 nan 8.290 nan 0.000 0.551 16 G N 0.454 109.152 108.800 -0.170 0.000 3.605 16 G HA2 0.610 4.570 3.960 0.001 0.000 0.277 16 G HA3 0.610 4.570 3.960 0.001 0.000 0.277 16 G C 1.142 175.873 174.900 -0.282 0.000 1.093 16 G CA 1.304 46.112 45.100 -0.488 0.000 0.821 16 G HN 2.404 nan 8.290 nan 0.000 0.532 17 G N -0.097 108.622 108.800 -0.134 0.000 2.796 17 G HA2 0.098 4.058 3.960 0.001 0.000 0.226 17 G HA3 0.098 4.058 3.960 0.001 0.000 0.226 17 G C 0.584 175.449 174.900 -0.059 0.000 1.381 17 G CA -0.068 44.986 45.100 -0.078 0.000 0.867 17 G HN 1.306 nan 8.290 nan 0.000 0.552 18 S N -1.577 114.104 115.700 -0.031 0.000 3.635 18 S HA 0.137 4.607 4.470 0.001 0.000 0.328 18 S C 2.607 177.207 174.600 0.001 0.000 1.135 18 S CA 2.090 60.282 58.200 -0.013 0.000 0.942 18 S CB -1.444 61.749 63.200 -0.010 0.000 0.930 18 S HN 2.952 nan 8.310 nan 0.000 0.512 19 G N -0.348 108.453 108.800 0.001 0.000 2.141 19 G HA2 -0.261 3.700 3.960 0.001 0.000 0.242 19 G HA3 -0.261 3.700 3.960 0.001 0.000 0.242 19 G C 0.135 175.049 174.900 0.023 0.000 0.982 19 G CA 0.777 45.885 45.100 0.014 0.000 0.662 19 G HN 1.640 nan 8.290 nan 0.000 0.527 20 T N -2.416 112.149 114.554 0.019 0.000 2.897 20 T HA 0.683 5.033 4.350 0.001 0.000 0.278 20 T C -0.175 174.553 174.700 0.045 0.000 0.981 20 T CA -0.072 62.050 62.100 0.036 0.000 0.973 20 T CB 2.646 71.546 68.868 0.054 0.000 1.092 20 T HN 0.471 nan 8.240 nan 0.000 0.543 21 N N -1.798 116.946 118.700 0.074 0.000 2.708 21 N HA 0.544 5.284 4.740 0.001 0.000 0.257 21 N C -0.805 174.784 175.510 0.132 0.000 1.373 21 N CA -1.058 52.054 53.050 0.103 0.000 0.843 21 N CB 1.832 40.423 38.487 0.174 0.000 1.503 21 N HN 0.993 nan 8.380 nan 0.000 0.504 22 G N -0.006 108.858 108.800 0.105 0.000 2.437 22 G HA2 0.178 4.138 3.960 0.001 0.000 0.319 22 G HA3 0.178 4.138 3.960 0.001 0.000 0.319 22 G C 0.769 175.772 174.900 0.172 0.000 1.158 22 G CA -0.607 44.541 45.100 0.079 0.000 0.899 22 G HN 0.804 nan 8.290 nan 0.000 0.502 23 W N 1.004 122.364 121.300 0.100 0.000 2.595 23 W HA 0.055 4.715 4.660 0.001 0.000 0.257 23 W C 1.233 177.814 176.519 0.104 0.000 1.267 23 W CA 0.474 57.902 57.345 0.139 0.000 1.300 23 W CB -0.604 28.901 29.460 0.074 0.000 1.120 23 W HN 0.585 nan 8.180 nan 0.000 0.618 24 G N 1.509 109.974 108.800 -0.558 0.000 2.509 24 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 24 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 24 G C 1.405 176.152 174.900 -0.255 0.000 1.124 24 G CA 0.490 45.232 45.100 -0.597 0.000 0.776 24 G HN 0.164 nan 8.290 nan 0.000 0.547 25 E N -0.169 119.913 120.200 -0.198 0.000 2.482 25 E HA 0.013 4.363 4.350 0.001 0.000 0.196 25 E C 0.204 176.464 176.600 -0.567 0.000 1.047 25 E CA 0.315 56.484 56.400 -0.384 0.000 0.869 25 E CB -0.002 29.402 29.700 -0.493 0.000 0.836 25 E HN 0.688 nan 8.360 nan 0.000 0.520 26 Y N -0.588 119.738 120.300 0.045 0.000 2.720 26 Y HA 0.263 4.814 4.550 0.001 0.000 0.268 26 Y C 1.558 177.575 175.900 0.194 0.000 1.142 26 Y CA -0.110 58.059 58.100 0.116 0.000 1.193 26 Y CB 0.341 38.889 38.460 0.147 0.000 1.176 26 Y HN -0.086 nan 8.280 nan 0.000 0.542 27 L N -1.256 120.081 121.223 0.190 0.000 2.388 27 L HA 0.145 4.485 4.340 0.001 0.000 0.209 27 L C 2.471 179.426 176.870 0.142 0.000 1.061 27 L CA 0.738 55.708 54.840 0.216 0.000 0.834 27 L CB -0.325 41.807 42.059 0.120 0.000 1.029 27 L HN 0.315 nan 8.230 nan 0.000 0.473 28 A N 1.020 123.851 122.820 0.018 0.000 1.940 28 A HA -0.293 4.027 4.320 0.001 0.000 0.221 28 A C 2.381 179.930 177.584 -0.058 0.000 1.190 28 A CA 2.469 54.486 52.037 -0.033 0.000 0.647 28 A CB -0.861 18.092 19.000 -0.078 0.000 0.821 28 A HN 0.537 nan 8.150 nan 0.000 0.457 29 S N -2.310 113.309 115.700 -0.134 0.000 2.547 29 S HA -0.060 4.410 4.470 0.001 0.000 0.235 29 S C 1.127 175.441 174.600 -0.476 0.000 0.980 29 S CA 1.146 59.151 58.200 -0.325 0.000 0.941 29 S CB -0.598 62.338 63.200 -0.440 0.000 0.763 29 S HN 0.678 nan 8.310 nan 0.000 0.532 30 Y N 0.315 120.665 120.300 0.084 0.000 2.500 30 Y HA 0.532 5.082 4.550 0.001 0.000 0.246 30 Y C 0.353 176.301 175.900 0.081 0.000 1.146 30 Y CA -0.716 57.458 58.100 0.123 0.000 1.230 30 Y CB 0.545 39.142 38.460 0.229 0.000 1.214 30 Y HN 0.140 nan 8.280 nan 0.000 0.526 31 L N 0.434 121.736 121.223 0.132 0.000 2.346 31 L HA 0.379 4.720 4.340 0.001 0.000 0.274 31 L C 0.338 177.222 176.870 0.025 0.000 1.007 31 L CA -0.793 54.089 54.840 0.069 0.000 0.818 31 L CB 1.854 43.935 42.059 0.037 0.000 1.284 31 L HN -0.048 nan 8.230 nan 0.000 0.424 32 S N 1.219 116.932 115.700 0.021 0.000 2.945 32 S HA 0.722 5.192 4.470 0.001 0.000 0.227 32 S C -0.181 174.425 174.600 0.010 0.000 1.353 32 S CA -0.417 57.790 58.200 0.012 0.000 1.236 32 S CB 0.134 63.346 63.200 0.020 0.000 1.069 32 S HN 0.672 nan 8.310 nan 0.000 0.509 33 A N 0.778 123.597 122.820 -0.003 0.000 2.608 33 A HA 0.701 5.021 4.320 0.001 0.000 0.292 33 A C -0.221 177.341 177.584 -0.037 0.000 1.066 33 A CA -0.852 51.181 52.037 -0.005 0.000 0.676 33 A CB 0.468 19.476 19.000 0.014 0.000 1.277 33 A HN 0.297 nan 8.150 nan 0.000 0.413 34 T N 1.118 115.638 114.554 -0.055 0.000 2.851 34 T HA 0.445 4.795 4.350 0.001 0.000 0.298 34 T C -0.136 174.477 174.700 -0.146 0.000 0.977 34 T CA 0.034 62.078 62.100 -0.093 0.000 1.126 34 T CB 0.659 69.467 68.868 -0.099 0.000 0.916 34 T HN 0.602 nan 8.240 nan 0.000 0.529 35 V N 4.625 124.453 119.914 -0.145 0.000 2.347 35 V HA 0.312 4.433 4.120 0.001 0.000 0.280 35 V C -0.089 175.883 176.094 -0.202 0.000 1.021 35 V CA -0.653 61.542 62.300 -0.175 0.000 0.847 35 V CB 1.564 33.309 31.823 -0.130 0.000 0.990 35 V HN 0.700 nan 8.190 nan 0.000 0.444 36 V N 4.908 124.655 119.914 -0.278 0.000 2.328 36 V HA 0.355 4.476 4.120 0.001 0.000 0.278 36 V C 0.243 176.259 176.094 -0.129 0.000 1.021 36 V CA -0.680 61.494 62.300 -0.209 0.000 0.838 36 V CB 1.537 33.184 31.823 -0.292 0.000 0.999 36 V HN 0.823 nan 8.190 nan 0.000 0.447 37 N N 3.856 122.489 118.700 -0.112 0.000 2.602 37 N HA 0.156 4.896 4.740 0.001 0.000 0.238 37 N C 0.171 175.650 175.510 -0.051 0.000 1.084 37 N CA -0.197 52.779 53.050 -0.124 0.000 0.952 37 N CB 0.778 39.161 38.487 -0.172 0.000 1.244 37 N HN 0.518 nan 8.380 nan 0.000 0.512 38 D N 1.111 121.519 120.400 0.013 0.000 2.370 38 D HA 0.112 4.753 4.640 0.001 0.000 0.230 38 D C 0.188 176.563 176.300 0.125 0.000 1.143 38 D CA -0.039 54.017 54.000 0.093 0.000 0.834 38 D CB 0.145 41.055 40.800 0.185 0.000 0.944 38 D HN 0.521 nan 8.370 nan 0.000 0.504 39 A N 0.344 123.160 122.820 -0.006 0.000 2.425 39 A HA 0.428 4.748 4.320 0.001 0.000 0.249 39 A C 0.140 177.755 177.584 0.052 0.000 1.084 39 A CA -0.117 51.898 52.037 -0.037 0.000 0.781 39 A CB 0.734 19.616 19.000 -0.197 0.000 1.019 39 A HN 0.016 nan 8.150 nan 0.000 0.490 40 V N 1.432 121.426 119.914 0.132 0.000 2.638 40 V HA 0.596 4.716 4.120 0.001 0.000 0.306 40 V C 0.598 176.760 176.094 0.114 0.000 1.052 40 V CA -0.535 61.837 62.300 0.121 0.000 0.885 40 V CB 1.319 33.236 31.823 0.156 0.000 0.999 40 V HN 1.300 nan 8.190 nan 0.000 0.424 41 A N 2.841 125.705 122.820 0.073 0.000 2.540 41 A HA 0.522 4.843 4.320 0.001 0.000 0.239 41 A C 1.517 179.160 177.584 0.099 0.000 1.061 41 A CA 0.874 52.959 52.037 0.080 0.000 0.758 41 A CB -0.388 18.635 19.000 0.039 0.000 0.991 41 A HN 2.428 nan 8.150 nan 0.000 0.502 42 G N 1.257 110.131 108.800 0.124 0.000 2.179 42 G HA2 -0.230 3.731 3.960 0.001 0.000 0.260 42 G HA3 -0.230 3.731 3.960 0.001 0.000 0.260 42 G C 0.357 175.327 174.900 0.116 0.000 0.977 42 G CA 0.684 45.853 45.100 0.116 0.000 0.641 42 G HN 0.889 nan 8.290 nan 0.000 0.533 43 R N 0.800 121.399 120.500 0.166 0.000 2.500 43 R HA 0.728 5.068 4.340 0.001 0.000 0.275 43 R C 0.801 177.193 176.300 0.153 0.000 1.051 43 R CA 0.373 56.573 56.100 0.167 0.000 1.088 43 R CB 1.283 31.771 30.300 0.312 0.000 1.063 43 R HN 0.576 nan 8.270 nan 0.000 0.511 44 S N -0.220 115.437 115.700 -0.072 0.000 2.709 44 S HA 0.621 5.091 4.470 0.001 0.000 0.302 44 S C 0.772 174.977 174.600 -0.659 0.000 1.127 44 S CA -0.343 57.739 58.200 -0.197 0.000 0.905 44 S CB 1.705 64.827 63.200 -0.130 0.000 1.151 44 S HN 0.491 nan 8.310 nan 0.000 0.510 45 A N 0.836 123.260 122.820 -0.660 0.000 1.940 45 A HA -0.097 4.224 4.320 0.001 0.000 0.219 45 A C 2.225 179.332 177.584 -0.795 0.000 1.176 45 A CA 1.742 53.328 52.037 -0.752 0.000 0.631 45 A CB -0.903 17.888 19.000 -0.349 0.000 0.814 45 A HN 0.871 nan 8.150 nan 0.000 0.446 46 R N -0.640 119.373 120.500 -0.812 0.000 2.061 46 R HA -0.101 4.240 4.340 0.001 0.000 0.230 46 R C 2.523 178.522 176.300 -0.502 0.000 1.140 46 R CA 1.785 57.301 56.100 -0.974 0.000 0.940 46 R CB -0.589 29.437 30.300 -0.457 0.000 0.839 46 R HN 0.459 nan 8.270 nan 0.000 0.429 47 S N -0.391 115.111 115.700 -0.332 0.000 2.359 47 S HA -0.247 4.223 4.470 0.001 0.000 0.223 47 S C 1.868 176.359 174.600 -0.182 0.000 1.039 47 S CA 1.615 59.693 58.200 -0.204 0.000 1.042 47 S CB -0.553 62.564 63.200 -0.137 0.000 0.915 47 S HN 0.549 nan 8.310 nan 0.000 0.439 48 Y N 1.755 121.807 120.300 -0.414 0.000 2.224 48 Y HA -0.106 4.445 4.550 0.001 0.000 0.289 48 Y C 2.691 178.329 175.900 -0.436 0.000 1.146 48 Y CA 2.138 59.958 58.100 -0.466 0.000 1.182 48 Y CB -0.767 37.240 38.460 -0.756 0.000 0.983 48 Y HN 0.303 nan 8.280 nan 0.000 0.524 49 T N -0.109 114.322 114.554 -0.204 0.000 2.737 49 T HA -0.183 4.167 4.350 0.001 0.000 0.265 49 T C 1.935 176.609 174.700 -0.045 0.000 1.038 49 T CA 1.604 63.707 62.100 0.004 0.000 1.144 49 T CB -0.276 68.619 68.868 0.044 0.000 0.866 49 T HN 0.310 nan 8.240 nan 0.000 0.434 50 R N 1.316 121.760 120.500 -0.095 0.000 2.120 50 R HA -0.053 4.287 4.340 0.001 0.000 0.234 50 R C 1.817 178.084 176.300 -0.054 0.000 1.123 50 R CA 1.451 57.526 56.100 -0.042 0.000 0.975 50 R CB -0.115 30.166 30.300 -0.032 0.000 0.866 50 R HN 0.427 nan 8.270 nan 0.000 0.446 51 E N -0.814 119.318 120.200 -0.113 0.000 2.511 51 E HA 0.033 4.383 4.350 0.001 0.000 0.196 51 E C 0.712 177.222 176.600 -0.150 0.000 1.066 51 E CA 0.411 56.736 56.400 -0.125 0.000 0.871 51 E CB 0.290 29.894 29.700 -0.161 0.000 0.863 51 E HN 0.683 nan 8.360 nan 0.000 0.520 52 G N 1.757 110.475 108.800 -0.135 0.000 2.162 52 G HA2 -0.389 3.571 3.960 0.001 0.000 0.260 52 G HA3 -0.389 3.571 3.960 0.001 0.000 0.260 52 G C 0.924 175.724 174.900 -0.167 0.000 0.976 52 G CA 0.591 45.630 45.100 -0.101 0.000 0.655 52 G HN 0.292 nan 8.290 nan 0.000 0.533 53 R N -0.843 119.415 120.500 -0.402 0.000 2.152 53 R HA 0.114 4.454 4.340 0.001 0.000 0.232 53 R C 2.129 178.247 176.300 -0.303 0.000 1.117 53 R CA 1.399 57.123 56.100 -0.626 0.000 0.981 53 R CB -0.306 29.079 30.300 -1.525 0.000 0.870 53 R HN 0.526 nan 8.270 nan 0.000 0.451 54 F N 0.772 120.705 119.950 -0.027 0.000 2.325 54 F HA -0.088 4.439 4.527 0.001 0.000 0.299 54 F C 2.509 178.410 175.800 0.168 0.000 1.090 54 F CA 0.407 58.562 58.000 0.258 0.000 1.392 54 F CB 0.204 39.316 39.000 0.186 0.000 1.053 54 F HN -0.033 nan 8.300 nan 0.000 0.521 55 E N 0.416 120.743 120.200 0.212 0.000 2.072 55 E HA -0.153 4.197 4.350 0.001 0.000 0.191 55 E C 1.808 178.465 176.600 0.095 0.000 0.985 55 E CA 0.713 57.183 56.400 0.116 0.000 0.801 55 E CB -0.467 29.262 29.700 0.048 0.000 0.750 55 E HN 0.361 nan 8.360 nan 0.000 0.452 56 N N 0.895 119.625 118.700 0.051 0.000 2.149 56 N HA -0.128 4.613 4.740 0.001 0.000 0.188 56 N C 2.044 177.559 175.510 0.007 0.000 1.019 56 N CA 0.807 53.866 53.050 0.015 0.000 0.857 56 N CB -0.254 38.219 38.487 -0.022 0.000 0.997 56 N HN 0.247 nan 8.380 nan 0.000 0.426 57 I N 0.733 121.340 120.570 0.061 0.000 2.233 57 I HA -0.152 4.018 4.170 0.001 0.000 0.243 57 I C 2.219 178.311 176.117 -0.043 0.000 1.093 57 I CA 0.766 62.006 61.300 -0.100 0.000 1.380 57 I CB -0.309 37.681 38.000 -0.017 0.000 1.067 57 I HN 0.031 nan 8.210 nan 0.000 0.413 58 A N 0.411 123.402 122.820 0.284 0.000 2.019 58 A HA -0.223 4.097 4.320 0.001 0.000 0.219 58 A C 1.837 179.471 177.584 0.084 0.000 1.164 58 A CA 1.899 54.099 52.037 0.271 0.000 0.644 58 A CB -0.491 18.643 19.000 0.224 0.000 0.805 58 A HN 0.352 nan 8.150 nan 0.000 0.449 59 D N -0.552 119.870 120.400 0.037 0.000 2.162 59 D HA -0.075 4.565 4.640 0.001 0.000 0.203 59 D C 2.083 178.377 176.300 -0.009 0.000 0.967 59 D CA 1.823 55.831 54.000 0.012 0.000 0.840 59 D CB -0.193 40.613 40.800 0.010 0.000 0.972 59 D HN 0.485 nan 8.370 nan 0.000 0.482 60 V N -1.421 118.459 119.914 -0.057 0.000 3.590 60 V HA 0.160 4.281 4.120 0.001 0.000 0.265 60 V C 1.109 177.161 176.094 -0.070 0.000 1.239 60 V CA -0.286 61.983 62.300 -0.052 0.000 1.117 60 V CB -0.135 31.669 31.823 -0.031 0.000 0.818 60 V HN -0.104 nan 8.190 nan 0.000 0.451 61 V N 1.735 121.547 119.914 -0.170 0.000 2.655 61 V HA 0.407 4.528 4.120 0.001 0.000 0.300 61 V C 0.349 176.453 176.094 0.016 0.000 1.044 61 V CA 1.240 63.475 62.300 -0.109 0.000 1.095 61 V CB 1.217 32.937 31.823 -0.172 0.000 0.952 61 V HN 0.702 nan 8.190 nan 0.000 0.485 62 T N 5.225 119.818 114.554 0.066 0.000 2.908 62 T HA 0.696 5.047 4.350 0.001 0.000 0.290 62 T C -0.083 174.637 174.700 0.033 0.000 1.034 62 T CA -0.071 62.058 62.100 0.049 0.000 1.010 62 T CB 1.313 70.214 68.868 0.056 0.000 1.068 62 T HN 1.410 nan 8.240 nan 0.000 0.481 63 A N 1.489 124.319 122.820 0.017 0.000 2.584 63 A HA 0.455 4.775 4.320 0.001 0.000 0.239 63 A C 1.623 179.193 177.584 -0.024 0.000 1.043 63 A CA 0.908 52.943 52.037 -0.004 0.000 0.756 63 A CB -1.206 17.793 19.000 -0.001 0.000 0.963 63 A HN 2.094 nan 8.150 nan 0.000 0.511 64 G N 2.120 110.876 108.800 -0.074 0.000 2.213 64 G HA2 -0.195 3.765 3.960 0.001 0.000 0.236 64 G HA3 -0.195 3.765 3.960 0.001 0.000 0.236 64 G C 0.075 174.851 174.900 -0.207 0.000 0.991 64 G CA 0.395 45.418 45.100 -0.128 0.000 0.629 64 G HN 0.833 nan 8.290 nan 0.000 0.517 65 D N -0.387 119.947 120.400 -0.110 0.000 2.384 65 D HA 0.575 5.215 4.640 0.001 0.000 0.244 65 D C 0.009 176.204 176.300 -0.176 0.000 1.251 65 D CA 0.363 54.349 54.000 -0.023 0.000 0.961 65 D CB 0.298 41.182 40.800 0.139 0.000 1.116 65 D HN 0.241 nan 8.370 nan 0.000 0.484 66 Y N -1.028 119.317 120.300 0.074 0.000 2.409 66 Y HA 0.466 5.016 4.550 0.001 0.000 0.343 66 Y C -0.258 175.677 175.900 0.058 0.000 0.973 66 Y CA -0.887 57.249 58.100 0.060 0.000 1.064 66 Y CB 1.901 40.394 38.460 0.054 0.000 1.207 66 Y HN -0.101 nan 8.280 nan 0.000 0.452 67 V N 5.184 125.194 119.914 0.161 0.000 2.443 67 V HA 0.437 4.558 4.120 0.001 0.000 0.293 67 V C -0.478 175.680 176.094 0.108 0.000 1.021 67 V CA -0.830 61.485 62.300 0.026 0.000 0.848 67 V CB 1.495 33.102 31.823 -0.360 0.000 0.998 67 V HN 0.594 nan 8.190 nan 0.000 0.424 68 I N 5.173 125.805 120.570 0.103 0.000 2.330 68 I HA 0.501 4.671 4.170 0.001 0.000 0.289 68 I C -0.586 175.589 176.117 0.097 0.000 1.001 68 I CA -0.742 60.632 61.300 0.123 0.000 1.193 68 I CB 1.866 39.904 38.000 0.064 0.000 1.345 68 I HN 0.281 nan 8.210 nan 0.000 0.461 69 V N 5.966 125.985 119.914 0.176 0.000 2.417 69 V HA 0.434 4.555 4.120 0.001 0.000 0.291 69 V C -0.227 175.962 176.094 0.158 0.000 1.024 69 V CA -0.518 61.897 62.300 0.192 0.000 0.861 69 V CB 1.694 33.738 31.823 0.367 0.000 0.985 69 V HN 0.765 nan 8.190 nan 0.000 0.436 70 E N 4.231 124.384 120.200 -0.077 0.000 2.317 70 E HA 0.602 4.953 4.350 0.001 0.000 0.270 70 E C -2.015 174.420 176.600 -0.275 0.000 0.899 70 E CA -0.322 56.098 56.400 0.033 0.000 0.814 70 E CB 1.319 31.134 29.700 0.191 0.000 1.296 70 E HN 0.519 nan 8.360 nan 0.000 0.404 71 F N 1.296 121.430 119.950 0.307 0.000 2.650 71 F HA 0.748 5.275 4.527 0.001 0.000 0.320 71 F C 1.135 177.092 175.800 0.260 0.000 1.091 71 F CA 0.137 58.297 58.000 0.267 0.000 0.962 71 F CB 2.545 41.703 39.000 0.264 0.000 1.363 71 F HN 0.599 nan 8.300 nan 0.000 0.482 72 G N -0.612 108.328 108.800 0.233 0.000 3.967 72 G HA2 -0.164 3.797 3.960 0.001 0.000 0.210 72 G HA3 -0.164 3.797 3.960 0.001 0.000 0.210 72 G C 0.725 175.428 174.900 -0.329 0.000 1.127 72 G CA -0.190 44.717 45.100 -0.323 0.000 0.887 72 G HN 0.705 nan 8.290 nan 0.000 0.367 73 H N 1.159 120.221 119.070 -0.013 0.000 2.390 73 H HA 0.002 4.559 4.556 0.001 0.000 0.298 73 H C 1.890 177.213 175.328 -0.008 0.000 1.106 73 H CA 1.920 57.979 56.048 0.018 0.000 1.297 73 H CB 0.259 30.059 29.762 0.063 0.000 1.375 73 H HN 0.306 nan 8.280 nan 0.000 0.509 74 N N 0.327 119.091 118.700 0.107 0.000 2.214 74 N HA -0.019 4.722 4.740 0.001 0.000 0.214 74 N C -0.080 175.404 175.510 -0.044 0.000 1.132 74 N CA 0.299 53.384 53.050 0.059 0.000 0.856 74 N CB 0.778 39.324 38.487 0.099 0.000 1.020 74 N HN 0.454 nan 8.380 nan 0.000 0.509 75 D N 0.001 120.261 120.400 -0.232 0.000 2.349 75 D HA 0.062 4.703 4.640 0.001 0.000 0.215 75 D C 1.406 177.660 176.300 -0.076 0.000 1.016 75 D CA 0.230 54.044 54.000 -0.311 0.000 0.870 75 D CB 0.407 40.760 40.800 -0.745 0.000 0.917 75 D HN 0.179 nan 8.370 nan 0.000 0.524 76 G N -0.721 108.112 108.800 0.054 0.000 2.543 76 G HA2 0.595 4.556 3.960 0.001 0.000 0.267 76 G HA3 0.595 4.556 3.960 0.001 0.000 0.267 76 G C 0.474 175.451 174.900 0.129 0.000 1.406 76 G CA -0.125 45.113 45.100 0.230 0.000 1.048 76 G HN 0.376 nan 8.290 nan 0.000 0.548 77 G N -1.956 106.913 108.800 0.115 0.000 2.483 77 G HA2 0.324 4.285 3.960 0.001 0.000 0.521 77 G HA3 0.324 4.285 3.960 0.001 0.000 0.521 77 G C -0.340 174.604 174.900 0.074 0.000 1.278 77 G CA 0.335 45.484 45.100 0.081 0.000 0.965 77 G HN 1.514 nan 8.290 nan 0.000 0.504 78 S N -1.297 114.439 115.700 0.061 0.000 2.500 78 S HA 0.602 5.073 4.470 0.001 0.000 0.301 78 S C 0.767 175.401 174.600 0.056 0.000 1.092 78 S CA -0.543 57.691 58.200 0.057 0.000 1.030 78 S CB 1.399 64.629 63.200 0.050 0.000 1.031 78 S HN 0.962 nan 8.310 nan 0.000 0.483 79 L N 3.989 125.247 121.223 0.058 0.000 2.552 79 L HA 0.173 4.514 4.340 0.001 0.000 0.227 79 L C 2.190 179.100 176.870 0.066 0.000 1.146 79 L CA 1.143 56.019 54.840 0.061 0.000 0.858 79 L CB -0.928 41.169 42.059 0.062 0.000 0.969 79 L HN 0.659 nan 8.230 nan 0.000 0.451 80 S N -0.850 114.886 115.700 0.059 0.000 2.368 80 S HA -0.099 4.372 4.470 0.001 0.000 0.225 80 S C 1.091 175.729 174.600 0.063 0.000 1.030 80 S CA 1.619 59.853 58.200 0.056 0.000 0.999 80 S CB -0.392 62.836 63.200 0.047 0.000 0.844 80 S HN 0.609 nan 8.310 nan 0.000 0.459 81 T N 0.815 115.407 114.554 0.064 0.000 3.390 81 T HA 0.300 4.651 4.350 0.001 0.000 0.351 81 T C -0.931 173.820 174.700 0.085 0.000 1.759 81 T CA -0.774 61.370 62.100 0.073 0.000 1.561 81 T CB 0.413 69.319 68.868 0.063 0.000 1.011 81 T HN -0.086 nan 8.240 nan 0.000 0.689 82 D N 3.198 123.660 120.400 0.104 0.000 2.502 82 D HA -0.048 4.593 4.640 0.001 0.000 0.249 82 D C 0.993 177.357 176.300 0.107 0.000 1.188 82 D CA 0.171 54.229 54.000 0.097 0.000 0.890 82 D CB 0.619 41.508 40.800 0.149 0.000 1.140 82 D HN 0.647 nan 8.370 nan 0.000 0.505 83 N N 3.193 121.902 118.700 0.015 0.000 2.336 83 N HA 0.064 4.805 4.740 0.001 0.000 0.189 83 N C 1.368 176.768 175.510 -0.183 0.000 1.113 83 N CA 0.492 53.552 53.050 0.016 0.000 0.858 83 N CB 0.379 38.881 38.487 0.025 0.000 0.970 83 N HN 0.518 nan 8.380 nan 0.000 0.471 84 G N 0.241 108.711 108.800 -0.550 0.000 2.225 84 G HA2 -0.360 3.600 3.960 0.001 0.000 0.254 84 G HA3 -0.360 3.600 3.960 0.001 0.000 0.254 84 G C 1.255 175.868 174.900 -0.478 0.000 0.988 84 G CA 0.465 44.909 45.100 -1.094 0.000 0.625 84 G HN 0.464 nan 8.290 nan 0.000 0.527 85 R N 0.011 120.363 120.500 -0.246 0.000 2.257 85 R HA 0.272 4.613 4.340 0.001 0.000 0.195 85 R C 1.063 177.312 176.300 -0.085 0.000 0.921 85 R CA 0.879 56.890 56.100 -0.149 0.000 1.069 85 R CB -0.226 30.025 30.300 -0.081 0.000 1.115 85 R HN 0.301 nan 8.270 nan 0.000 0.571 86 T N 2.455 116.984 114.554 -0.042 0.000 2.866 86 T HA -0.022 4.328 4.350 0.001 0.000 0.293 86 T C -0.168 174.578 174.700 0.077 0.000 1.005 86 T CA 0.511 62.630 62.100 0.033 0.000 1.162 86 T CB 0.201 69.096 68.868 0.046 0.000 0.968 86 T HN 0.071 nan 8.240 nan 0.000 0.530 87 D N 0.962 121.460 120.400 0.163 0.000 2.411 87 D HA 0.157 4.798 4.640 0.001 0.000 0.251 87 D C 0.357 176.779 176.300 0.203 0.000 1.201 87 D CA -0.570 53.586 54.000 0.259 0.000 0.996 87 D CB 0.732 41.780 40.800 0.414 0.000 1.101 87 D HN 0.548 nan 8.370 nan 0.000 0.504 88 c N 0.781 119.481 118.600 0.166 0.000 2.527 88 c HA 0.223 4.793 4.570 0.001 0.000 0.396 88 c C 0.721 174.874 174.090 0.103 0.000 1.289 88 c CA -0.295 56.083 56.329 0.083 0.000 2.047 88 c CB -0.604 41.903 42.510 -0.005 0.000 2.568 88 c HN 0.422 nan 8.230 nan 0.000 0.573 89 S N 3.338 119.088 115.700 0.085 0.000 2.568 89 S HA 0.589 5.059 4.470 0.001 0.000 0.282 89 S C 0.425 175.044 174.600 0.032 0.000 1.338 89 S CA 0.688 58.940 58.200 0.086 0.000 1.045 89 S CB 0.603 63.841 63.200 0.063 0.000 0.873 89 S HN 1.699 nan 8.310 nan 0.000 0.516 90 G N 0.983 109.791 108.800 0.013 0.000 2.371 90 G HA2 0.102 4.062 3.960 0.001 0.000 0.663 90 G HA3 0.102 4.062 3.960 0.001 0.000 0.663 90 G C 0.084 174.836 174.900 -0.247 0.000 1.311 90 G CA -0.046 45.005 45.100 -0.081 0.000 0.985 90 G HN 1.013 nan 8.290 nan 0.000 0.566 91 T N -2.778 111.609 114.554 -0.278 0.000 3.058 91 T HA 0.617 4.968 4.350 0.001 0.000 0.278 91 T C 1.213 175.784 174.700 -0.214 0.000 0.974 91 T CA 1.173 63.041 62.100 -0.386 0.000 0.893 91 T CB 0.674 69.284 68.868 -0.429 0.000 1.138 91 T HN 1.919 nan 8.240 nan 0.000 0.529 92 G N 0.942 109.649 108.800 -0.155 0.000 3.356 92 G HA2 0.594 4.554 3.960 0.001 0.000 0.178 92 G HA3 0.594 4.554 3.960 0.001 0.000 0.178 92 G C 0.963 175.791 174.900 -0.120 0.000 1.175 92 G CA -0.119 44.908 45.100 -0.122 0.000 0.840 92 G HN 0.334 nan 8.290 nan 0.000 0.658 93 A N -0.378 122.382 122.820 -0.100 0.000 2.252 93 A HA 0.340 4.660 4.320 0.001 0.000 0.207 93 A C 0.695 178.218 177.584 -0.102 0.000 1.194 93 A CA 0.377 52.353 52.037 -0.100 0.000 0.809 93 A CB -0.542 18.412 19.000 -0.076 0.000 0.814 93 A HN 0.486 nan 8.150 nan 0.000 0.482 94 E N -0.840 119.300 120.200 -0.100 0.000 2.442 94 E HA 0.267 4.617 4.350 0.001 0.000 0.262 94 E C -0.505 176.016 176.600 -0.131 0.000 1.004 94 E CA 0.575 56.920 56.400 -0.093 0.000 0.928 94 E CB 1.008 30.664 29.700 -0.074 0.000 0.937 94 E HN 0.113 nan 8.360 nan 0.000 0.446 95 V N 4.232 124.060 119.914 -0.143 0.000 2.569 95 V HA 0.330 4.450 4.120 0.001 0.000 0.301 95 V C -1.069 174.840 176.094 -0.309 0.000 1.044 95 V CA -0.592 61.561 62.300 -0.245 0.000 0.874 95 V CB 1.072 32.733 31.823 -0.268 0.000 1.002 95 V HN 0.848 nan 8.190 nan 0.000 0.424 96 c N 5.818 124.223 118.600 -0.324 0.000 2.397 96 c HA 0.740 5.310 4.570 0.001 0.000 0.343 96 c C -0.738 173.090 174.090 -0.436 0.000 1.188 96 c CA -0.653 55.526 56.329 -0.251 0.000 1.992 96 c CB 1.277 43.740 42.510 -0.079 0.000 2.358 96 c HN 0.840 nan 8.230 nan 0.000 0.518 97 Y N 0.688 121.011 120.300 0.039 0.000 2.409 97 Y HA 0.603 5.153 4.550 0.000 0.000 0.343 97 Y C 0.334 176.267 175.900 0.054 0.000 0.973 97 Y CA -0.164 57.962 58.100 0.044 0.000 1.064 97 Y CB 1.923 40.403 38.460 0.034 0.000 1.207 97 Y HN 0.638 nan 8.280 nan 0.000 0.452 98 S N 1.504 117.336 115.700 0.220 0.000 2.543 98 S HA 0.501 4.972 4.470 0.001 0.000 0.273 98 S C -1.860 172.845 174.600 0.175 0.000 1.152 98 S CA -0.682 57.619 58.200 0.168 0.000 0.910 98 S CB 1.008 64.289 63.200 0.134 0.000 1.105 98 S HN 0.363 nan 8.310 nan 0.000 0.465 99 V N 5.632 125.635 119.914 0.147 0.000 2.372 99 V HA 0.354 4.475 4.120 0.001 0.000 0.261 99 V C -0.744 175.450 176.094 0.165 0.000 1.055 99 V CA -0.184 62.192 62.300 0.127 0.000 0.930 99 V CB -0.091 31.778 31.823 0.076 0.000 1.031 99 V HN 0.751 nan 8.190 nan 0.000 0.479 100 Y N 4.361 124.690 120.300 0.048 0.000 2.338 100 Y HA 0.483 5.033 4.550 0.000 0.000 0.333 100 Y C 0.363 176.281 175.900 0.031 0.000 0.968 100 Y CA -1.117 57.006 58.100 0.039 0.000 1.123 100 Y CB 1.316 39.801 38.460 0.041 0.000 1.165 100 Y HN 0.791 nan 8.280 nan 0.000 0.452 101 D N 4.476 124.430 120.400 -0.743 0.000 2.800 101 D HA -0.170 4.470 4.640 0.001 0.000 0.232 101 D C 0.941 177.112 176.300 -0.215 0.000 1.137 101 D CA 2.092 55.764 54.000 -0.547 0.000 0.718 101 D CB -1.184 39.223 40.800 -0.654 0.000 1.084 101 D HN 1.455 nan 8.370 nan 0.000 0.432 102 G N -1.871 106.850 108.800 -0.132 0.000 2.153 102 G HA2 -0.196 3.764 3.960 0.001 0.000 0.252 102 G HA3 -0.196 3.764 3.960 0.001 0.000 0.252 102 G C 0.250 175.139 174.900 -0.018 0.000 0.994 102 G CA 0.292 45.358 45.100 -0.057 0.000 0.698 102 G HN 1.001 nan 8.290 nan 0.000 0.521 103 V N 0.302 120.220 119.914 0.006 0.000 2.588 103 V HA 0.499 4.619 4.120 0.001 0.000 0.304 103 V C 0.055 176.199 176.094 0.083 0.000 1.042 103 V CA -1.238 61.089 62.300 0.045 0.000 0.877 103 V CB 1.897 33.756 31.823 0.060 0.000 0.996 103 V HN 0.294 nan 8.190 nan 0.000 0.425 104 N N 3.767 122.515 118.700 0.080 0.000 2.421 104 N HA 0.067 4.807 4.740 0.001 0.000 0.260 104 N C -0.160 175.444 175.510 0.157 0.000 1.173 104 N CA 0.190 53.306 53.050 0.110 0.000 0.960 104 N CB 0.377 38.905 38.487 0.069 0.000 1.273 104 N HN 0.832 nan 8.380 nan 0.000 0.497 105 E N 1.743 122.053 120.200 0.183 0.000 2.301 105 E HA 0.197 4.547 4.350 0.001 0.000 0.275 105 E C -0.705 176.010 176.600 0.192 0.000 1.030 105 E CA -0.412 56.095 56.400 0.178 0.000 0.852 105 E CB 0.681 30.482 29.700 0.168 0.000 1.060 105 E HN 0.383 nan 8.360 nan 0.000 0.401 106 T N 5.377 120.016 114.554 0.143 0.000 2.762 106 T HA 0.349 4.700 4.350 0.001 0.000 0.303 106 T C 0.037 174.719 174.700 -0.030 0.000 0.977 106 T CA -0.310 61.792 62.100 0.004 0.000 0.961 106 T CB -0.158 68.744 68.868 0.057 0.000 0.944 106 T HN 0.326 nan 8.240 nan 0.000 0.481 107 I N 4.442 124.949 120.570 -0.105 0.000 2.336 107 I HA 0.392 4.562 4.170 0.001 0.000 0.292 107 I C 0.219 176.263 176.117 -0.121 0.000 0.991 107 I CA -0.777 60.525 61.300 0.003 0.000 1.227 107 I CB 1.068 39.094 38.000 0.044 0.000 1.366 107 I HN 0.356 nan 8.210 nan 0.000 0.466 108 L N 4.164 125.242 121.223 -0.241 0.000 2.635 108 L HA 0.542 4.882 4.340 0.001 0.000 0.250 108 L C 0.796 177.489 176.870 -0.295 0.000 1.117 108 L CA -0.768 53.786 54.840 -0.476 0.000 0.834 108 L CB 0.910 42.408 42.059 -0.935 0.000 1.544 108 L HN 0.592 nan 8.230 nan 0.000 0.511 109 T N -3.556 110.840 114.554 -0.264 0.000 2.902 109 T HA 0.183 4.533 4.350 0.001 0.000 0.280 109 T C 0.725 175.477 174.700 0.086 0.000 0.992 109 T CA -0.426 61.653 62.100 -0.034 0.000 1.015 109 T CB 0.931 69.753 68.868 -0.076 0.000 1.044 109 T HN 0.431 nan 8.240 nan 0.000 0.520 110 F N 2.647 122.701 119.950 0.172 0.000 2.065 110 F HA 0.069 4.596 4.527 0.001 0.000 0.298 110 F C -1.020 174.895 175.800 0.192 0.000 1.112 110 F CA 1.234 59.417 58.000 0.305 0.000 1.212 110 F CB -1.432 37.888 39.000 0.533 0.000 0.975 110 F HN 0.472 nan 8.300 nan 0.000 0.476 111 P HA -0.170 nan 4.420 nan 0.000 0.216 111 P C 1.537 178.764 177.300 -0.122 0.000 1.150 111 P CA 2.366 65.441 63.100 -0.042 0.000 0.837 111 P CB -0.350 31.316 31.700 -0.058 0.000 0.786 112 A N -1.435 121.294 122.820 -0.152 0.000 1.883 112 A HA -0.238 4.082 4.320 0.001 0.000 0.217 112 A C 2.119 179.576 177.584 -0.212 0.000 1.186 112 A CA 1.537 53.446 52.037 -0.213 0.000 0.624 112 A CB -1.941 16.878 19.000 -0.302 0.000 0.822 112 A HN 0.175 nan 8.150 nan 0.000 0.444 113 Y N -0.016 120.196 120.300 -0.148 0.000 2.145 113 Y HA -0.183 4.368 4.550 0.001 0.000 0.286 113 Y C 2.309 178.069 175.900 -0.234 0.000 1.145 113 Y CA 1.327 59.334 58.100 -0.156 0.000 1.148 113 Y CB -0.239 38.145 38.460 -0.127 0.000 0.981 113 Y HN 0.183 nan 8.280 nan 0.000 0.507 114 L N -0.363 120.786 121.223 -0.123 0.000 2.093 114 L HA -0.193 4.147 4.340 0.001 0.000 0.208 114 L C 2.089 178.870 176.870 -0.149 0.000 1.085 114 L CA 1.336 56.077 54.840 -0.165 0.000 0.755 114 L CB -0.510 41.443 42.059 -0.177 0.000 0.904 114 L HN 0.304 nan 8.230 nan 0.000 0.435 115 E N 0.095 120.220 120.200 -0.126 0.000 2.072 115 E HA -0.178 4.173 4.350 0.001 0.000 0.191 115 E C 1.944 178.457 176.600 -0.144 0.000 0.985 115 E CA 1.034 57.369 56.400 -0.108 0.000 0.801 115 E CB -0.038 29.605 29.700 -0.094 0.000 0.750 115 E HN 0.431 nan 8.360 nan 0.000 0.452 116 N N 0.822 119.422 118.700 -0.167 0.000 2.084 116 N HA -0.134 4.607 4.740 0.001 0.000 0.190 116 N C 1.705 177.030 175.510 -0.308 0.000 1.030 116 N CA 1.366 54.303 53.050 -0.187 0.000 0.849 116 N CB -0.451 37.952 38.487 -0.139 0.000 1.012 116 N HN 0.143 nan 8.380 nan 0.000 0.423 117 A N 1.019 123.570 122.820 -0.450 0.000 1.877 117 A HA -0.000 4.320 4.320 0.001 0.000 0.216 117 A C 2.374 179.551 177.584 -0.678 0.000 1.186 117 A CA 2.079 53.622 52.037 -0.822 0.000 0.620 117 A CB -1.003 17.224 19.000 -1.288 0.000 0.822 117 A HN 0.316 nan 8.150 nan 0.000 0.443 118 A N -0.179 122.467 122.820 -0.289 0.000 1.883 118 A HA -0.217 4.103 4.320 0.001 0.000 0.217 118 A C 2.128 179.665 177.584 -0.079 0.000 1.186 118 A CA 1.979 53.981 52.037 -0.057 0.000 0.624 118 A CB -0.505 18.496 19.000 0.003 0.000 0.822 118 A HN 0.554 nan 8.150 nan 0.000 0.444 119 K N -0.672 119.648 120.400 -0.133 0.000 2.057 119 K HA -0.048 4.272 4.320 0.001 0.000 0.207 119 K C 1.994 178.519 176.600 -0.125 0.000 1.049 119 K CA 1.228 57.456 56.287 -0.099 0.000 0.931 119 K CB -0.367 32.073 32.500 -0.099 0.000 0.714 119 K HN 0.508 nan 8.250 nan 0.000 0.440 120 L N 0.218 121.288 121.223 -0.255 0.000 2.012 120 L HA -0.204 4.136 4.340 0.001 0.000 0.210 120 L C 2.124 178.887 176.870 -0.178 0.000 1.073 120 L CA 1.624 56.288 54.840 -0.293 0.000 0.748 120 L CB -0.198 41.541 42.059 -0.534 0.000 0.891 120 L HN 0.186 nan 8.230 nan 0.000 0.431 121 F N -1.046 118.881 119.950 -0.039 0.000 2.206 121 F HA -0.173 4.355 4.527 0.001 0.000 0.298 121 F C 2.497 178.287 175.800 -0.017 0.000 1.090 121 F CA 1.073 59.060 58.000 -0.021 0.000 1.323 121 F CB -0.526 38.471 39.000 -0.006 0.000 1.028 121 F HN 0.027 nan 8.300 nan 0.000 0.492 122 T N -0.002 114.642 114.554 0.150 0.000 2.867 122 T HA -0.146 4.204 4.350 0.001 0.000 0.268 122 T C 2.186 176.915 174.700 0.047 0.000 1.057 122 T CA 1.079 63.228 62.100 0.081 0.000 1.136 122 T CB -0.386 68.512 68.868 0.050 0.000 0.874 122 T HN 0.320 nan 8.240 nan 0.000 0.466 123 A N 1.673 124.511 122.820 0.030 0.000 1.969 123 A HA -0.035 4.285 4.320 0.001 0.000 0.218 123 A C 1.951 179.551 177.584 0.028 0.000 1.169 123 A CA 1.035 53.080 52.037 0.014 0.000 0.635 123 A CB -0.218 18.777 19.000 -0.008 0.000 0.810 123 A HN 0.395 nan 8.150 nan 0.000 0.445 124 K N -0.886 119.546 120.400 0.054 0.000 2.520 124 K HA 0.259 4.579 4.320 0.001 0.000 0.205 124 K C 0.851 177.477 176.600 0.043 0.000 1.035 124 K CA 0.405 56.725 56.287 0.054 0.000 1.188 124 K CB -0.119 32.429 32.500 0.079 0.000 0.894 124 K HN 0.598 nan 8.250 nan 0.000 0.497 125 G N 1.279 110.099 108.800 0.033 0.000 2.155 125 G HA2 -0.327 3.633 3.960 0.001 0.000 0.257 125 G HA3 -0.327 3.633 3.960 0.001 0.000 0.257 125 G C 0.221 175.117 174.900 -0.007 0.000 0.983 125 G CA 0.321 45.428 45.100 0.012 0.000 0.676 125 G HN 0.503 nan 8.290 nan 0.000 0.528 126 A N -0.224 122.606 122.820 0.017 0.000 2.302 126 A HA 0.703 5.024 4.320 0.001 0.000 0.285 126 A C 0.508 178.072 177.584 -0.033 0.000 1.105 126 A CA -0.289 51.735 52.037 -0.021 0.000 0.816 126 A CB 0.561 19.568 19.000 0.010 0.000 1.067 126 A HN 0.372 nan 8.150 nan 0.000 0.489 127 K N 1.852 122.172 120.400 -0.134 0.000 2.266 127 K HA 0.397 4.717 4.320 0.001 0.000 0.274 127 K C -1.059 175.579 176.600 0.063 0.000 1.090 127 K CA -0.369 55.867 56.287 -0.086 0.000 0.925 127 K CB 1.095 33.424 32.500 -0.285 0.000 1.225 127 K HN 0.378 nan 8.250 nan 0.000 0.458 128 V N 5.063 125.048 119.914 0.118 0.000 2.583 128 V HA 0.283 4.404 4.120 0.001 0.000 0.287 128 V C 0.284 176.497 176.094 0.199 0.000 1.051 128 V CA -0.418 61.987 62.300 0.175 0.000 1.010 128 V CB 0.676 32.626 31.823 0.211 0.000 0.988 128 V HN 0.620 nan 8.190 nan 0.000 0.478 129 I N 5.877 126.582 120.570 0.226 0.000 2.448 129 I HA 0.379 4.549 4.170 0.001 0.000 0.281 129 I C -0.551 175.724 176.117 0.264 0.000 1.027 129 I CA -0.290 61.155 61.300 0.241 0.000 1.111 129 I CB 1.477 39.635 38.000 0.262 0.000 1.236 129 I HN 0.356 nan 8.210 nan 0.000 0.452 130 L N 4.776 126.173 121.223 0.289 0.000 2.312 130 L HA 0.490 4.831 4.340 0.001 0.000 0.281 130 L C 0.312 177.420 176.870 0.396 0.000 1.070 130 L CA -0.156 54.889 54.840 0.340 0.000 0.805 130 L CB 1.572 43.837 42.059 0.343 0.000 1.174 130 L HN 0.546 nan 8.230 nan 0.000 0.434 131 S N 1.306 117.238 115.700 0.387 0.000 2.526 131 S HA 0.505 4.976 4.470 0.001 0.000 0.293 131 S C -0.270 174.597 174.600 0.445 0.000 1.092 131 S CA -0.729 57.686 58.200 0.358 0.000 0.980 131 S CB 1.633 65.063 63.200 0.384 0.000 1.048 131 S HN 0.667 nan 8.310 nan 0.000 0.483 132 S N 3.717 119.689 115.700 0.453 0.000 2.576 132 S HA 0.281 4.752 4.470 0.001 0.000 0.276 132 S C 0.245 175.089 174.600 0.406 0.000 1.339 132 S CA -0.683 57.806 58.200 0.482 0.000 1.039 132 S CB 0.156 63.654 63.200 0.496 0.000 0.902 132 S HN 0.885 nan 8.310 nan 0.000 0.516 133 Q N 1.166 121.177 119.800 0.352 0.000 2.474 133 Q HA 0.301 4.642 4.340 0.001 0.000 0.256 133 Q C 0.196 176.361 176.000 0.275 0.000 1.048 133 Q CA -0.391 55.581 55.803 0.281 0.000 0.922 133 Q CB -0.247 28.560 28.738 0.114 0.000 1.288 133 Q HN 0.770 nan 8.270 nan 0.000 0.484 134 T N -0.968 113.692 114.554 0.177 0.000 2.899 134 T HA 0.488 4.838 4.350 0.001 0.000 0.295 134 T C -2.183 172.559 174.700 0.069 0.000 1.033 134 T CA -1.656 60.427 62.100 -0.029 0.000 1.084 134 T CB 0.924 69.758 68.868 -0.056 0.000 0.979 134 T HN 0.595 nan 8.240 nan 0.000 0.532 135 P HA 0.303 nan 4.420 nan 0.000 0.281 135 P C -0.605 176.678 177.300 -0.028 0.000 1.249 135 P CA -0.730 62.059 63.100 -0.517 0.000 0.810 135 P CB 0.768 31.670 31.700 -1.330 0.000 1.008 136 N N 0.963 119.647 118.700 -0.027 0.000 2.467 136 N HA 0.041 4.782 4.740 0.001 0.000 0.262 136 N C 0.466 175.761 175.510 -0.359 0.000 1.234 136 N CA -0.244 52.697 53.050 -0.183 0.000 0.952 136 N CB -0.134 38.108 38.487 -0.408 0.000 1.158 136 N HN 0.487 nan 8.380 nan 0.000 0.463 137 N N 2.150 120.361 118.700 -0.815 0.000 2.291 137 N HA -0.091 4.649 4.740 0.001 0.000 0.281 137 N C -1.407 173.867 175.510 -0.393 0.000 1.388 137 N CA -0.941 51.583 53.050 -0.876 0.000 0.920 137 N CB 0.750 38.506 38.487 -1.218 0.000 1.276 137 N HN 0.356 nan 8.380 nan 0.000 0.493 138 P HA -0.076 nan 4.420 nan 0.000 0.229 138 P C 0.045 177.069 177.300 -0.460 0.000 1.160 138 P CA 0.913 63.739 63.100 -0.456 0.000 0.777 138 P CB -0.001 31.304 31.700 -0.659 0.000 0.814 139 W N 0.680 121.877 121.300 -0.171 0.000 3.330 139 W HA 0.256 4.917 4.660 0.001 0.000 0.348 139 W C 2.060 178.525 176.519 -0.091 0.000 1.205 139 W CA -0.269 57.032 57.345 -0.073 0.000 1.841 139 W CB -0.188 29.257 29.460 -0.024 0.000 1.084 139 W HN 0.056 nan 8.180 nan 0.000 0.665 140 E N 0.445 120.657 120.200 0.019 0.000 2.130 140 E HA -0.234 4.117 4.350 0.001 0.000 0.196 140 E C 1.935 178.549 176.600 0.025 0.000 0.998 140 E CA 1.949 58.349 56.400 0.000 0.000 0.806 140 E CB 0.023 29.698 29.700 -0.042 0.000 0.738 140 E HN 0.174 nan 8.360 nan 0.000 0.459 141 T N -3.255 111.302 114.554 0.005 0.000 3.272 141 T HA 0.323 4.674 4.350 0.001 0.000 0.250 141 T C 1.290 176.023 174.700 0.056 0.000 1.082 141 T CA 0.437 62.544 62.100 0.012 0.000 0.968 141 T CB 0.425 69.278 68.868 -0.025 0.000 1.015 141 T HN 0.367 nan 8.240 nan 0.000 0.563 142 G N 0.331 109.208 108.800 0.128 0.000 2.267 142 G HA2 -0.265 3.695 3.960 0.001 0.000 0.257 142 G HA3 -0.265 3.695 3.960 0.001 0.000 0.257 142 G C 0.241 175.314 174.900 0.289 0.000 0.998 142 G CA 0.388 45.604 45.100 0.194 0.000 0.620 142 G HN 0.966 nan 8.290 nan 0.000 0.529 143 T N -0.425 114.215 114.554 0.144 0.000 2.887 143 T HA 0.578 4.928 4.350 0.001 0.000 0.288 143 T C -0.597 173.919 174.700 -0.306 0.000 1.021 143 T CA -0.548 61.569 62.100 0.028 0.000 1.000 143 T CB 1.034 69.905 68.868 0.004 0.000 1.034 143 T HN 0.742 nan 8.240 nan 0.000 0.467 144 F N 5.504 124.918 119.950 -0.893 0.000 2.502 144 F HA 0.536 5.064 4.527 0.001 0.000 0.371 144 F C -0.614 174.871 175.800 -0.525 0.000 1.083 144 F CA -0.044 57.267 58.000 -1.149 0.000 1.174 144 F CB 0.354 38.506 39.000 -1.413 0.000 1.096 144 F HN 0.244 nan 8.300 nan 0.000 0.545 145 V N 6.734 126.046 119.914 -1.005 0.000 2.444 145 V HA 0.232 4.353 4.120 0.001 0.000 0.294 145 V C -0.422 175.228 176.094 -0.739 0.000 1.022 145 V CA -1.032 60.895 62.300 -0.621 0.000 0.850 145 V CB 1.528 33.140 31.823 -0.351 0.000 0.992 145 V HN 0.715 nan 8.190 nan 0.000 0.426 146 N N 3.657 122.115 118.700 -0.403 0.000 2.589 146 N HA 0.243 4.983 4.740 0.001 0.000 0.232 146 N C -0.407 175.111 175.510 0.014 0.000 1.015 146 N CA -0.070 52.901 53.050 -0.133 0.000 0.931 146 N CB 1.412 39.978 38.487 0.131 0.000 1.150 146 N HN 0.764 nan 8.380 nan 0.000 0.512 147 S N 3.514 119.261 115.700 0.077 0.000 2.539 147 S HA 0.453 4.923 4.470 0.001 0.000 0.235 147 S C -2.526 172.052 174.600 -0.035 0.000 1.326 147 S CA -1.072 57.130 58.200 0.004 0.000 1.183 147 S CB 1.498 64.665 63.200 -0.055 0.000 1.073 147 S HN 0.344 nan 8.310 nan 0.000 0.480 148 P HA 0.234 nan 4.420 nan 0.000 0.272 148 P C 0.338 177.212 177.300 -0.711 0.000 1.230 148 P CA -0.032 62.384 63.100 -1.141 0.000 0.788 148 P CB 0.608 31.614 31.700 -1.156 0.000 0.949 149 T N -2.248 111.853 114.554 -0.755 0.000 2.897 149 T HA 0.294 4.645 4.350 0.001 0.000 0.278 149 T C 1.450 175.762 174.700 -0.648 0.000 0.981 149 T CA -0.817 60.977 62.100 -0.511 0.000 0.973 149 T CB 0.955 69.643 68.868 -0.299 0.000 1.092 149 T HN 0.490 nan 8.240 nan 0.000 0.543 150 R N -0.195 119.794 120.500 -0.851 0.000 2.189 150 R HA 0.009 4.350 4.340 0.001 0.000 0.223 150 R C 1.517 176.963 176.300 -1.423 0.000 1.092 150 R CA 1.259 56.654 56.100 -1.175 0.000 0.989 150 R CB -0.877 28.592 30.300 -1.385 0.000 0.876 150 R HN 0.636 nan 8.270 nan 0.000 0.457 151 F N 0.988 120.463 119.950 -0.792 0.000 2.502 151 F HA -0.032 4.496 4.527 0.001 0.000 0.298 151 F C 2.179 177.799 175.800 -0.300 0.000 1.111 151 F CA 0.302 57.891 58.000 -0.686 0.000 1.445 151 F CB 0.031 38.583 39.000 -0.747 0.000 1.081 151 F HN -0.193 nan 8.300 nan 0.000 0.558 152 V N -0.000 119.792 119.914 -0.203 0.000 2.283 152 V HA -0.252 3.868 4.120 0.001 0.000 0.243 152 V C 2.352 178.445 176.094 -0.003 0.000 1.039 152 V CA 2.067 64.320 62.300 -0.078 0.000 1.016 152 V CB -0.471 31.133 31.823 -0.366 0.000 0.650 152 V HN 0.322 nan 8.190 nan 0.000 0.449 153 E N -0.805 119.317 120.200 -0.128 0.000 2.106 153 E HA -0.212 4.139 4.350 0.001 0.000 0.192 153 E C 2.259 178.936 176.600 0.128 0.000 0.984 153 E CA 1.164 57.538 56.400 -0.043 0.000 0.806 153 E CB -0.089 29.561 29.700 -0.083 0.000 0.750 153 E HN 0.629 nan 8.360 nan 0.000 0.458 154 Y N 0.227 120.530 120.300 0.004 0.000 2.207 154 Y HA -0.135 4.415 4.550 0.000 0.000 0.287 154 Y C 2.319 178.381 175.900 0.269 0.000 1.156 154 Y CA 0.875 59.069 58.100 0.157 0.000 1.182 154 Y CB -1.110 37.519 38.460 0.282 0.000 0.979 154 Y HN 0.156 nan 8.280 nan 0.000 0.521 155 A N -0.213 122.900 122.820 0.489 0.000 1.930 155 A HA -0.199 4.121 4.320 0.001 0.000 0.217 155 A C 2.290 179.880 177.584 0.009 0.000 1.175 155 A CA 1.606 53.892 52.037 0.415 0.000 0.627 155 A CB -0.645 18.696 19.000 0.568 0.000 0.815 155 A HN 0.488 nan 8.150 nan 0.000 0.443 156 E N -0.395 119.576 120.200 -0.381 0.000 2.072 156 E HA -0.147 4.204 4.350 0.001 0.000 0.191 156 E C 1.938 178.351 176.600 -0.312 0.000 0.985 156 E CA 0.924 56.789 56.400 -0.891 0.000 0.801 156 E CB -0.149 29.047 29.700 -0.839 0.000 0.750 156 E HN 0.455 nan 8.360 nan 0.000 0.452 157 L N 0.758 121.911 121.223 -0.116 0.000 2.046 157 L HA -0.111 4.229 4.340 0.001 0.000 0.208 157 L C 2.305 179.160 176.870 -0.025 0.000 1.077 157 L CA 2.049 56.863 54.840 -0.043 0.000 0.747 157 L CB -1.126 40.937 42.059 0.006 0.000 0.896 157 L HN 0.227 nan 8.230 nan 0.000 0.432 158 A N -0.172 122.657 122.820 0.014 0.000 1.933 158 A HA -0.102 4.218 4.320 0.001 0.000 0.218 158 A C 2.488 180.083 177.584 0.018 0.000 1.175 158 A CA 1.684 53.730 52.037 0.016 0.000 0.628 158 A CB -0.729 18.297 19.000 0.044 0.000 0.814 158 A HN 0.558 nan 8.150 nan 0.000 0.444 159 A N -0.053 122.785 122.820 0.030 0.000 1.877 159 A HA -0.187 4.133 4.320 0.001 0.000 0.216 159 A C 1.913 179.521 177.584 0.040 0.000 1.186 159 A CA 1.706 53.784 52.037 0.069 0.000 0.620 159 A CB -0.594 18.483 19.000 0.129 0.000 0.822 159 A HN 0.630 nan 8.150 nan 0.000 0.443 160 E N -0.419 119.784 120.200 0.006 0.000 2.038 160 E HA -0.160 4.190 4.350 0.001 0.000 0.195 160 E C 2.011 178.613 176.600 0.003 0.000 1.000 160 E CA 1.513 57.916 56.400 0.006 0.000 0.803 160 E CB -0.380 29.312 29.700 -0.013 0.000 0.750 160 E HN 0.362 nan 8.360 nan 0.000 0.448 161 V N 1.188 121.096 119.914 -0.009 0.000 2.332 161 V HA -0.280 3.840 4.120 0.001 0.000 0.248 161 V C 2.194 178.281 176.094 -0.012 0.000 1.055 161 V CA 1.965 64.255 62.300 -0.017 0.000 1.038 161 V CB -0.602 31.202 31.823 -0.031 0.000 0.651 161 V HN 0.352 nan 8.190 nan 0.000 0.450 162 A N -0.872 121.946 122.820 -0.004 0.000 2.169 162 A HA 0.369 4.689 4.320 0.001 0.000 0.212 162 A C 1.906 179.499 177.584 0.016 0.000 1.153 162 A CA 1.011 53.047 52.037 -0.002 0.000 0.756 162 A CB -0.434 18.566 19.000 0.000 0.000 0.813 162 A HN 1.331 nan 8.150 nan 0.000 0.471 163 G N -0.684 108.131 108.800 0.026 0.000 2.225 163 G HA2 -0.082 3.878 3.960 0.001 0.000 0.264 163 G HA3 -0.082 3.878 3.960 0.001 0.000 0.264 163 G C 0.269 175.202 174.900 0.054 0.000 1.060 163 G CA 0.718 45.839 45.100 0.035 0.000 0.833 163 G HN 1.683 nan 8.290 nan 0.000 0.498 164 V N -4.379 115.580 119.914 0.075 0.000 3.229 164 V HA 0.901 5.021 4.120 0.001 0.000 0.310 164 V C 0.407 176.580 176.094 0.132 0.000 1.206 164 V CA -1.386 60.975 62.300 0.102 0.000 1.051 164 V CB 1.515 33.409 31.823 0.118 0.000 1.183 164 V HN 0.278 nan 8.190 nan 0.000 0.466 165 E N 0.088 120.379 120.200 0.153 0.000 2.349 165 E HA 0.430 4.780 4.350 0.001 0.000 0.265 165 E C -1.745 175.005 176.600 0.251 0.000 1.064 165 E CA -0.257 56.247 56.400 0.173 0.000 0.886 165 E CB 1.510 31.294 29.700 0.140 0.000 1.036 165 E HN 0.688 nan 8.360 nan 0.000 0.413 166 Y N 1.139 121.498 120.300 0.098 0.000 2.425 166 Y HA 0.443 4.994 4.550 0.001 0.000 0.344 166 Y C -1.554 174.404 175.900 0.096 0.000 0.969 166 Y CA -0.875 57.297 58.100 0.120 0.000 1.052 166 Y CB 1.257 39.790 38.460 0.121 0.000 1.215 166 Y HN 0.242 nan 8.280 nan 0.000 0.451 167 V N 5.449 124.983 119.914 -0.634 0.000 2.483 167 V HA 0.203 4.324 4.120 0.001 0.000 0.297 167 V C -0.891 174.733 176.094 -0.783 0.000 1.027 167 V CA -0.940 61.013 62.300 -0.578 0.000 0.855 167 V CB 1.652 33.268 31.823 -0.346 0.000 0.995 167 V HN 0.753 nan 8.190 nan 0.000 0.424 168 D N 2.472 122.548 120.400 -0.539 0.000 2.551 168 D HA 0.068 4.708 4.640 0.001 0.000 0.223 168 D C 1.218 177.638 176.300 0.200 0.000 1.144 168 D CA 0.335 54.264 54.000 -0.119 0.000 1.025 168 D CB -0.041 40.849 40.800 0.150 0.000 1.085 168 D HN 0.726 nan 8.370 nan 0.000 0.506 169 H N 2.691 121.797 119.070 0.059 0.000 2.421 169 H HA -0.133 4.424 4.556 0.001 0.000 0.298 169 H C 1.707 177.095 175.328 0.101 0.000 1.087 169 H CA 0.632 56.721 56.048 0.068 0.000 1.330 169 H CB 0.231 30.024 29.762 0.053 0.000 1.388 169 H HN 0.559 nan 8.280 nan 0.000 0.526 170 W N 1.675 123.016 121.300 0.068 0.000 2.315 170 W HA -0.218 4.443 4.660 0.001 0.000 0.323 170 W C 2.102 178.612 176.519 -0.015 0.000 1.233 170 W CA 1.898 59.231 57.345 -0.019 0.000 1.267 170 W CB -0.711 28.766 29.460 0.028 0.000 1.160 170 W HN 0.151 nan 8.180 nan 0.000 0.474 171 S N 0.181 116.091 115.700 0.350 0.000 2.383 171 S HA -0.250 4.220 4.470 0.001 0.000 0.229 171 S C 1.539 176.075 174.600 -0.108 0.000 1.030 171 S CA 1.859 60.147 58.200 0.147 0.000 1.002 171 S CB -1.000 62.267 63.200 0.111 0.000 0.829 171 S HN 0.333 nan 8.310 nan 0.000 0.467 172 Y N 0.950 121.231 120.300 -0.033 0.000 2.373 172 Y HA -0.030 4.520 4.550 0.001 0.000 0.293 172 Y C 2.339 178.133 175.900 -0.178 0.000 1.129 172 Y CA 0.450 58.500 58.100 -0.084 0.000 1.226 172 Y CB -0.281 38.131 38.460 -0.080 0.000 1.000 172 Y HN 0.066 nan 8.280 nan 0.000 0.549 173 V N -0.579 119.228 119.914 -0.178 0.000 2.346 173 V HA -0.218 3.902 4.120 0.001 0.000 0.244 173 V C 1.805 177.581 176.094 -0.531 0.000 1.037 173 V CA 1.862 63.873 62.300 -0.481 0.000 1.029 173 V CB -0.443 30.960 31.823 -0.699 0.000 0.663 173 V HN 0.232 nan 8.190 nan 0.000 0.454 174 D N -0.112 120.045 120.400 -0.405 0.000 2.149 174 D HA -0.160 4.480 4.640 0.001 0.000 0.198 174 D C 2.441 178.785 176.300 0.074 0.000 0.990 174 D CA 1.693 55.635 54.000 -0.098 0.000 0.839 174 D CB -0.218 40.493 40.800 -0.147 0.000 0.948 174 D HN 0.345 nan 8.370 nan 0.000 0.460 175 S N -0.041 115.629 115.700 -0.049 0.000 2.359 175 S HA -0.182 4.288 4.470 0.001 0.000 0.223 175 S C 2.130 176.721 174.600 -0.016 0.000 1.039 175 S CA 1.783 59.947 58.200 -0.060 0.000 1.042 175 S CB -0.404 62.719 63.200 -0.128 0.000 0.915 175 S HN 0.452 nan 8.310 nan 0.000 0.439 176 I N -2.326 118.246 120.570 0.004 0.000 2.761 176 I HA 0.014 4.184 4.170 0.001 0.000 0.261 176 I C 1.978 178.232 176.117 0.229 0.000 1.198 176 I CA 0.918 62.261 61.300 0.072 0.000 1.482 176 I CB -0.692 37.337 38.000 0.049 0.000 1.100 176 I HN 0.194 nan 8.210 nan 0.000 0.445 177 Y N 2.106 122.499 120.300 0.155 0.000 2.181 177 Y HA -0.188 4.362 4.550 0.001 0.000 0.288 177 Y C 2.751 178.907 175.900 0.426 0.000 1.146 177 Y CA 1.533 59.821 58.100 0.315 0.000 1.164 177 Y CB -0.709 37.987 38.460 0.394 0.000 0.982 177 Y HN 0.402 nan 8.280 nan 0.000 0.515 178 E N -0.750 119.638 120.200 0.313 0.000 2.110 178 E HA -0.165 4.186 4.350 0.001 0.000 0.193 178 E C 1.840 178.506 176.600 0.110 0.000 0.988 178 E CA 1.758 58.105 56.400 -0.089 0.000 0.804 178 E CB 0.093 29.306 29.700 -0.811 0.000 0.745 178 E HN 0.347 nan 8.360 nan 0.000 0.458 179 T N 1.289 115.881 114.554 0.064 0.000 2.777 179 T HA -0.091 4.260 4.350 0.001 0.000 0.266 179 T C 1.841 176.557 174.700 0.026 0.000 1.040 179 T CA 1.033 63.155 62.100 0.036 0.000 1.141 179 T CB -0.131 68.754 68.868 0.029 0.000 0.868 179 T HN 0.166 nan 8.240 nan 0.000 0.444 180 L N 0.494 121.750 121.223 0.055 0.000 2.201 180 L HA 0.176 4.517 4.340 0.001 0.000 0.212 180 L C 1.521 178.263 176.870 -0.214 0.000 1.105 180 L CA 0.429 55.250 54.840 -0.031 0.000 0.775 180 L CB -1.176 40.910 42.059 0.044 0.000 0.913 180 L HN 0.510 nan 8.230 nan 0.000 0.440 181 G N 0.092 108.682 108.800 -0.351 0.000 2.746 181 G HA2 -0.314 3.646 3.960 0.001 0.000 0.685 181 G HA3 -0.314 3.646 3.960 0.001 0.000 0.685 181 G C 0.126 174.145 174.900 -1.469 0.000 1.350 181 G CA 0.029 44.596 45.100 -0.888 0.000 0.837 181 G HN 0.219 nan 8.290 nan 0.000 0.564 182 N N 0.176 117.846 118.700 -1.717 0.000 2.018 182 N HA -0.034 4.707 4.740 0.001 0.000 0.196 182 N C 2.801 177.992 175.510 -0.532 0.000 1.043 182 N CA 3.809 56.244 53.050 -1.025 0.000 0.856 182 N CB -0.434 37.794 38.487 -0.432 0.000 1.042 182 N HN 1.535 nan 8.380 nan 0.000 0.423 183 A N -0.654 121.921 122.820 -0.409 0.000 1.849 183 A HA -0.194 4.126 4.320 0.001 0.000 0.217 183 A C 2.424 179.821 177.584 -0.312 0.000 1.202 183 A CA 2.606 54.478 52.037 -0.276 0.000 0.629 183 A CB -1.550 17.320 19.000 -0.215 0.000 0.834 183 A HN 0.487 nan 8.150 nan 0.000 0.447 184 T N -0.410 113.921 114.554 -0.371 0.000 2.684 184 T HA -0.125 4.226 4.350 0.001 0.000 0.267 184 T C 1.892 176.156 174.700 -0.728 0.000 1.036 184 T CA 1.707 63.535 62.100 -0.453 0.000 1.148 184 T CB -0.490 68.166 68.868 -0.352 0.000 0.863 184 T HN 0.149 nan 8.240 nan 0.000 0.436 185 V N 2.473 122.025 119.914 -0.604 0.000 2.407 185 V HA -0.141 3.979 4.120 0.001 0.000 0.248 185 V C 2.385 178.330 176.094 -0.248 0.000 1.055 185 V CA 1.324 63.309 62.300 -0.524 0.000 1.049 185 V CB -0.555 31.085 31.823 -0.305 0.000 0.662 185 V HN 0.495 nan 8.190 nan 0.000 0.455 186 N N 0.732 119.330 118.700 -0.171 0.000 2.381 186 N HA -0.112 4.628 4.740 0.001 0.000 0.182 186 N C 2.006 177.524 175.510 0.014 0.000 1.025 186 N CA 1.600 54.659 53.050 0.015 0.000 0.888 186 N CB -0.073 38.403 38.487 -0.017 0.000 0.965 186 N HN 0.649 nan 8.380 nan 0.000 0.438 187 S N -0.801 114.809 115.700 -0.150 0.000 2.561 187 S HA 0.009 4.480 4.470 0.001 0.000 0.225 187 S C 1.452 176.070 174.600 0.030 0.000 0.977 187 S CA 0.075 58.222 58.200 -0.088 0.000 0.926 187 S CB -0.487 62.624 63.200 -0.149 0.000 0.769 187 S HN 0.410 nan 8.310 nan 0.000 0.533 188 Y N -0.059 120.185 120.300 -0.094 0.000 2.482 188 Y HA 0.350 4.901 4.550 0.001 0.000 0.270 188 Y C -0.121 175.458 175.900 -0.536 0.000 1.152 188 Y CA -0.609 57.307 58.100 -0.306 0.000 1.292 188 Y CB 0.282 38.485 38.460 -0.428 0.000 1.070 188 Y HN 0.261 nan 8.280 nan 0.000 0.528 189 F N 0.201 120.234 119.950 0.140 0.000 2.453 189 F HA 0.336 4.864 4.527 0.001 0.000 0.358 189 F C -2.027 173.821 175.800 0.081 0.000 1.129 189 F CA -2.414 55.651 58.000 0.107 0.000 1.200 189 F CB 0.759 39.810 39.000 0.086 0.000 1.431 189 F HN -0.110 nan 8.300 nan 0.000 0.503 190 P HA -0.196 nan 4.420 nan 0.000 0.210 190 P C 1.636 179.012 177.300 0.128 0.000 1.189 190 P CA 1.463 64.637 63.100 0.123 0.000 0.920 190 P CB 0.220 31.973 31.700 0.087 0.000 0.782 191 I N -1.483 119.170 120.570 0.139 0.000 2.188 191 I HA 0.035 4.205 4.170 0.001 0.000 0.237 191 I C 0.743 176.939 176.117 0.131 0.000 1.073 191 I CA 0.835 62.208 61.300 0.121 0.000 1.359 191 I CB -1.868 36.199 38.000 0.112 0.000 1.083 191 I HN 0.018 nan 8.210 nan 0.000 0.412 192 D N -0.718 119.802 120.400 0.199 0.000 2.687 192 D HA 0.186 4.826 4.640 0.001 0.000 0.264 192 D C 0.639 177.092 176.300 0.254 0.000 1.091 192 D CA -0.386 53.710 54.000 0.159 0.000 1.123 192 D CB -0.032 40.871 40.800 0.171 0.000 1.407 192 D HN 0.530 nan 8.370 nan 0.000 0.591 193 H N -3.093 115.986 119.070 0.014 0.000 2.533 193 H HA 0.289 4.846 4.556 0.001 0.000 0.271 193 H C -0.002 175.203 175.328 -0.205 0.000 1.000 193 H CA -0.181 55.738 56.048 -0.215 0.000 1.149 193 H CB 0.066 29.686 29.762 -0.237 0.000 1.375 193 H HN 0.242 nan 8.280 nan 0.000 0.582 194 T N -0.912 113.764 114.554 0.204 0.000 3.085 194 T HA 0.040 4.391 4.350 0.001 0.000 0.241 194 T C -0.004 174.679 174.700 -0.030 0.000 0.988 194 T CA -0.056 62.002 62.100 -0.070 0.000 1.117 194 T CB 0.015 68.638 68.868 -0.409 0.000 0.978 194 T HN 0.447 nan 8.240 nan 0.000 0.454 195 H N 2.509 121.749 119.070 0.284 0.000 2.620 195 H HA 0.442 4.998 4.556 0.001 0.000 0.313 195 H C 0.473 175.851 175.328 0.083 0.000 1.075 195 H CA -0.278 55.864 56.048 0.158 0.000 1.397 195 H CB 0.585 30.406 29.762 0.098 0.000 1.446 195 H HN 0.180 nan 8.280 nan 0.000 0.493 196 T N 0.344 114.914 114.554 0.025 0.000 2.909 196 T HA 0.370 4.721 4.350 0.001 0.000 0.286 196 T C 0.614 175.249 174.700 -0.109 0.000 1.002 196 T CA -1.110 60.843 62.100 -0.244 0.000 1.074 196 T CB 1.227 69.940 68.868 -0.259 0.000 0.984 196 T HN 0.644 nan 8.240 nan 0.000 0.495 197 S N 2.100 117.710 115.700 -0.150 0.000 2.608 197 S HA 0.275 4.745 4.470 0.001 0.000 0.261 197 S C -1.757 172.783 174.600 -0.101 0.000 1.314 197 S CA -1.124 57.038 58.200 -0.062 0.000 0.992 197 S CB 0.179 63.371 63.200 -0.013 0.000 0.935 197 S HN 0.503 nan 8.310 nan 0.000 0.564 198 P HA -0.065 nan 4.420 nan 0.000 0.215 198 P C 1.646 178.788 177.300 -0.264 0.000 1.153 198 P CA 1.989 65.064 63.100 -0.040 0.000 0.853 198 P CB -0.303 31.441 31.700 0.074 0.000 0.788 199 A N -0.190 122.503 122.820 -0.212 0.000 1.908 199 A HA -0.135 4.185 4.320 0.001 0.000 0.218 199 A C 2.500 179.678 177.584 -0.676 0.000 1.181 199 A CA 2.249 54.108 52.037 -0.296 0.000 0.627 199 A CB -1.913 17.051 19.000 -0.060 0.000 0.818 199 A HN 0.292 nan 8.150 nan 0.000 0.445 200 G N -0.770 107.515 108.800 -0.858 0.000 2.402 200 G HA2 0.052 4.012 3.960 0.001 0.000 0.216 200 G HA3 0.052 4.012 3.960 0.001 0.000 0.216 200 G C 1.750 176.320 174.900 -0.550 0.000 1.162 200 G CA 1.348 45.773 45.100 -1.126 0.000 0.777 200 G HN 0.826 nan 8.290 nan 0.000 0.539 201 A N 0.789 123.381 122.820 -0.381 0.000 1.940 201 A HA -0.102 4.218 4.320 0.001 0.000 0.219 201 A C 2.140 179.526 177.584 -0.329 0.000 1.176 201 A CA 2.133 54.053 52.037 -0.195 0.000 0.631 201 A CB -0.465 18.525 19.000 -0.017 0.000 0.814 201 A HN 0.520 nan 8.150 nan 0.000 0.446 202 E N -0.212 119.561 120.200 -0.712 0.000 2.031 202 E HA -0.141 4.209 4.350 0.001 0.000 0.193 202 E C 1.906 178.351 176.600 -0.258 0.000 0.994 202 E CA 1.550 57.582 56.400 -0.615 0.000 0.800 202 E CB -0.186 29.155 29.700 -0.599 0.000 0.752 202 E HN 0.295 nan 8.360 nan 0.000 0.447 203 V N 0.848 120.593 119.914 -0.282 0.000 2.287 203 V HA -0.270 3.851 4.120 0.001 0.000 0.248 203 V C 2.503 178.502 176.094 -0.158 0.000 1.053 203 V CA 1.630 63.827 62.300 -0.173 0.000 1.027 203 V CB -0.361 31.369 31.823 -0.153 0.000 0.646 203 V HN 0.240 nan 8.190 nan 0.000 0.447 204 V N 0.115 119.922 119.914 -0.178 0.000 2.407 204 V HA -0.252 3.869 4.120 0.001 0.000 0.248 204 V C 2.619 178.635 176.094 -0.130 0.000 1.055 204 V CA 1.936 64.118 62.300 -0.197 0.000 1.049 204 V CB -1.065 30.653 31.823 -0.176 0.000 0.662 204 V HN 0.575 nan 8.190 nan 0.000 0.455 205 A N -0.321 122.491 122.820 -0.015 0.000 1.898 205 A HA -0.169 4.152 4.320 0.001 0.000 0.216 205 A C 2.195 179.721 177.584 -0.098 0.000 1.181 205 A CA 1.452 53.544 52.037 0.091 0.000 0.620 205 A CB -0.366 18.829 19.000 0.325 0.000 0.819 205 A HN 0.574 nan 8.150 nan 0.000 0.442 206 E N 0.102 120.208 120.200 -0.156 0.000 2.110 206 E HA -0.151 4.200 4.350 0.001 0.000 0.193 206 E C 2.288 178.681 176.600 -0.346 0.000 0.988 206 E CA 1.024 57.232 56.400 -0.320 0.000 0.804 206 E CB -0.386 29.221 29.700 -0.155 0.000 0.745 206 E HN 0.598 nan 8.360 nan 0.000 0.458 207 A N 1.330 124.029 122.820 -0.202 0.000 1.940 207 A HA -0.198 4.123 4.320 0.001 0.000 0.219 207 A C 1.992 179.425 177.584 -0.251 0.000 1.176 207 A CA 1.217 53.166 52.037 -0.147 0.000 0.631 207 A CB -0.750 18.198 19.000 -0.088 0.000 0.814 207 A HN 0.287 nan 8.150 nan 0.000 0.446 208 F N 0.509 120.137 119.950 -0.535 0.000 2.113 208 F HA -0.097 4.431 4.527 0.001 0.000 0.297 208 F C 1.884 177.295 175.800 -0.648 0.000 1.103 208 F CA 1.664 59.166 58.000 -0.831 0.000 1.248 208 F CB -0.273 37.969 39.000 -1.263 0.000 0.999 208 F HN 0.131 nan 8.300 nan 0.000 0.475 209 L N 0.022 120.863 121.223 -0.637 0.000 2.141 209 L HA -0.191 4.150 4.340 0.001 0.000 0.209 209 L C 2.369 178.770 176.870 -0.782 0.000 1.094 209 L CA 1.349 55.694 54.840 -0.824 0.000 0.763 209 L CB -0.671 40.640 42.059 -1.246 0.000 0.908 209 L HN 0.087 nan 8.230 nan 0.000 0.437 210 K N 0.784 120.777 120.400 -0.679 0.000 2.097 210 K HA -0.080 4.240 4.320 0.001 0.000 0.205 210 K C 2.040 178.242 176.600 -0.663 0.000 1.050 210 K CA 1.449 57.484 56.287 -0.420 0.000 0.938 210 K CB -0.265 32.103 32.500 -0.219 0.000 0.718 210 K HN 0.191 nan 8.250 nan 0.000 0.442 211 A N 0.056 122.240 122.820 -1.061 0.000 1.902 211 A HA -0.087 4.234 4.320 0.001 0.000 0.217 211 A C 2.300 179.402 177.584 -0.805 0.000 1.181 211 A CA 1.745 52.929 52.037 -1.421 0.000 0.623 211 A CB -0.762 17.479 19.000 -1.265 0.000 0.818 211 A HN 0.114 nan 8.150 nan 0.000 0.443 212 V N -0.353 119.101 119.914 -0.766 0.000 2.343 212 V HA -0.230 3.891 4.120 0.001 0.000 0.247 212 V C 2.578 178.478 176.094 -0.324 0.000 1.051 212 V CA 2.041 64.010 62.300 -0.551 0.000 1.036 212 V CB -0.671 30.794 31.823 -0.598 0.000 0.654 212 V HN 0.380 nan 8.190 nan 0.000 0.451 213 V N -1.186 118.562 119.914 -0.276 0.000 2.358 213 V HA -0.257 3.863 4.120 0.001 0.000 0.246 213 V C 2.455 178.481 176.094 -0.113 0.000 1.047 213 V CA 2.181 64.404 62.300 -0.128 0.000 1.035 213 V CB -0.635 31.170 31.823 -0.031 0.000 0.658 213 V HN 0.641 nan 8.190 nan 0.000 0.452 214 c N 0.407 118.911 118.600 -0.160 0.000 2.457 214 c HA -0.076 4.495 4.570 0.001 0.000 0.278 214 c C 2.958 177.019 174.090 -0.048 0.000 1.309 214 c CA 1.469 57.755 56.329 -0.071 0.000 1.735 214 c CB -1.122 41.385 42.510 -0.005 0.000 1.992 214 c HN 0.749 nan 8.230 nan 0.000 0.493 215 T N -2.583 111.904 114.554 -0.111 0.000 3.065 215 T HA 0.310 4.661 4.350 0.001 0.000 0.252 215 T C 1.444 176.116 174.700 -0.047 0.000 1.099 215 T CA 1.178 63.244 62.100 -0.057 0.000 1.063 215 T CB -0.115 68.704 68.868 -0.081 0.000 0.948 215 T HN 0.932 nan 8.240 nan 0.000 0.506 216 G N 1.457 110.215 108.800 -0.070 0.000 2.160 216 G HA2 -0.234 3.726 3.960 0.001 0.000 0.244 216 G HA3 -0.234 3.726 3.960 0.001 0.000 0.244 216 G C 0.071 174.949 174.900 -0.037 0.000 1.022 216 G CA 0.061 45.136 45.100 -0.042 0.000 0.741 216 G HN 0.699 nan 8.290 nan 0.000 0.508 217 T N 1.152 115.659 114.554 -0.079 0.000 2.934 217 T HA 0.351 4.701 4.350 0.001 0.000 0.306 217 T C 2.020 176.712 174.700 -0.013 0.000 1.042 217 T CA 0.766 62.834 62.100 -0.054 0.000 1.145 217 T CB 1.176 69.963 68.868 -0.134 0.000 0.982 217 T HN 1.216 nan 8.240 nan 0.000 0.544 218 S N 2.901 118.640 115.700 0.065 0.000 2.423 218 S HA -0.175 4.295 4.470 0.001 0.000 0.238 218 S C 1.823 176.497 174.600 0.123 0.000 1.028 218 S CA 0.929 59.213 58.200 0.139 0.000 1.000 218 S CB -0.539 62.803 63.200 0.236 0.000 0.797 218 S HN 0.549 nan 8.310 nan 0.000 0.487 219 L N 2.530 123.734 121.223 -0.032 0.000 2.549 219 L HA 0.066 4.407 4.340 0.001 0.000 0.229 219 L C 2.242 178.987 176.870 -0.209 0.000 1.158 219 L CA 1.365 55.994 54.840 -0.351 0.000 0.842 219 L CB -0.621 41.216 42.059 -0.370 0.000 0.952 219 L HN 0.544 nan 8.230 nan 0.000 0.452 220 K N -2.288 118.051 120.400 -0.101 0.000 2.283 220 K HA -0.053 4.267 4.320 0.001 0.000 0.202 220 K C 1.745 178.331 176.600 -0.022 0.000 1.048 220 K CA 1.289 57.540 56.287 -0.061 0.000 0.948 220 K CB -0.483 31.990 32.500 -0.046 0.000 0.742 220 K HN 0.236 nan 8.250 nan 0.000 0.458 221 S N 1.461 117.160 115.700 -0.002 0.000 2.400 221 S HA -0.107 4.363 4.470 0.001 0.000 0.232 221 S C 1.813 176.428 174.600 0.024 0.000 1.025 221 S CA 1.511 59.730 58.200 0.033 0.000 0.993 221 S CB -0.279 62.974 63.200 0.088 0.000 0.808 221 S HN 0.453 nan 8.310 nan 0.000 0.478 222 V N -1.221 118.684 119.914 -0.014 0.000 3.444 222 V HA 0.424 4.545 4.120 0.001 0.000 0.308 222 V C 0.100 176.199 176.094 0.010 0.000 1.371 222 V CA -0.421 61.875 62.300 -0.006 0.000 1.141 222 V CB -0.705 31.099 31.823 -0.030 0.000 1.037 222 V HN 0.127 nan 8.190 nan 0.000 0.433 223 L N 2.627 123.865 121.223 0.024 0.000 2.349 223 L HA 0.419 4.760 4.340 0.001 0.000 0.275 223 L C 1.740 178.664 176.870 0.090 0.000 1.115 223 L CA 1.297 56.187 54.840 0.084 0.000 0.820 223 L CB 1.527 43.642 42.059 0.093 0.000 1.135 223 L HN 0.563 nan 8.230 nan 0.000 0.445 224 T N -1.449 113.183 114.554 0.130 0.000 3.081 224 T HA 0.122 4.472 4.350 0.001 0.000 0.255 224 T C 0.711 175.455 174.700 0.074 0.000 1.113 224 T CA 0.601 62.755 62.100 0.090 0.000 1.082 224 T CB -0.038 68.879 68.868 0.081 0.000 0.939 224 T HN 0.576 nan 8.240 nan 0.000 0.506 225 T N 0.685 115.292 114.554 0.089 0.000 2.830 225 T HA 0.475 4.825 4.350 0.001 0.000 0.322 225 T C -0.380 174.233 174.700 -0.146 0.000 1.501 225 T CA -0.007 62.067 62.100 -0.042 0.000 1.036 225 T CB 1.652 70.470 68.868 -0.083 0.000 1.379 225 T HN 0.171 nan 8.240 nan 0.000 0.493 226 T N -0.235 114.164 114.554 -0.257 0.000 3.288 226 T HA 0.346 4.697 4.350 0.001 0.000 0.293 226 T C 0.087 174.515 174.700 -0.453 0.000 1.008 226 T CA -0.387 61.566 62.100 -0.245 0.000 0.929 226 T CB -0.027 68.805 68.868 -0.061 0.000 1.152 226 T HN 0.343 nan 8.240 nan 0.000 0.517 227 S N 2.041 117.296 115.700 -0.743 0.000 3.489 227 S HA 0.538 5.009 4.470 0.001 0.000 0.227 227 S C -0.821 173.359 174.600 -0.701 0.000 1.360 227 S CA -0.717 57.161 58.200 -0.537 0.000 0.934 227 S CB -0.684 62.321 63.200 -0.325 0.000 1.410 227 S HN 0.485 nan 8.310 nan 0.000 0.483 228 F N 1.622 121.517 119.950 -0.092 0.000 2.538 228 F HA 0.386 4.913 4.527 0.001 0.000 0.325 228 F C 0.766 176.525 175.800 -0.070 0.000 1.066 228 F CA -1.542 56.389 58.000 -0.115 0.000 0.946 228 F CB 1.092 39.990 39.000 -0.171 0.000 1.199 228 F HN 0.333 nan 8.300 nan 0.000 0.473 229 E N 1.160 121.444 120.200 0.140 0.000 2.425 229 E HA 0.486 4.837 4.350 0.001 0.000 0.258 229 E C 0.524 177.171 176.600 0.078 0.000 1.151 229 E CA -0.025 56.423 56.400 0.079 0.000 0.958 229 E CB 0.456 30.195 29.700 0.065 0.000 0.968 229 E HN 0.964 nan 8.360 nan 0.000 0.451 230 G N 0.209 109.044 108.800 0.059 0.000 2.725 230 G HA2 -0.077 3.884 3.960 0.001 0.000 0.220 230 G HA3 -0.077 3.884 3.960 0.001 0.000 0.220 230 G C -0.149 174.789 174.900 0.064 0.000 1.357 230 G CA -0.192 44.944 45.100 0.060 0.000 0.866 230 G HN 1.304 nan 8.290 nan 0.000 0.548 231 T N -3.161 111.433 114.554 0.068 0.000 2.887 231 T HA 0.608 4.958 4.350 0.001 0.000 0.292 231 T C 0.397 175.166 174.700 0.116 0.000 1.087 231 T CA 0.014 62.154 62.100 0.067 0.000 1.009 231 T CB 1.440 70.326 68.868 0.030 0.000 1.203 231 T HN 1.477 nan 8.240 nan 0.000 0.518 232 c N 2.544 121.214 118.600 0.115 0.000 2.662 232 c HA 0.626 5.197 4.570 0.001 0.000 0.420 232 c C 0.908 175.043 174.090 0.074 0.000 1.314 232 c CA -0.334 56.102 56.329 0.177 0.000 1.963 232 c CB -1.937 40.646 42.510 0.122 0.000 2.686 232 c HN 1.020 nan 8.230 nan 0.000 0.609 233 L N 0.000 121.253 121.223 0.050 0.000 2.949 233 L HA 0.000 4.340 4.340 0.001 0.000 0.249 233 L CA 0.000 54.726 54.840 -0.189 0.000 0.813 233 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502