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_A 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 0.000 174.733 174.700 0.056 0.000 1.109 1 T CA 0.000 62.146 62.100 0.077 0.000 1.349 1 T CB 0.000 68.948 68.868 0.133 0.000 0.612 2 T N 1.537 116.132 114.554 0.068 0.000 2.876 2 T HA 0.672 5.022 4.350 -0.000 0.000 0.289 2 T C -0.676 174.020 174.700 -0.008 0.000 1.014 2 T CA -0.678 61.395 62.100 -0.045 0.000 0.986 2 T CB 1.658 70.455 68.868 -0.119 0.000 1.021 2 T HN 0.455 nan 8.240 nan 0.000 0.458 3 V N 3.538 123.366 119.914 -0.144 0.000 2.378 3 V HA 0.411 4.531 4.120 -0.000 0.000 0.288 3 V C -1.199 174.753 176.094 -0.236 0.000 1.016 3 V CA -0.892 61.377 62.300 -0.052 0.000 0.840 3 V CB 0.413 32.210 31.823 -0.043 0.000 0.994 3 V HN 0.804 nan 8.190 nan 0.000 0.431 4 Y N 4.825 125.114 120.300 -0.019 0.000 2.342 4 Y HA 0.651 5.201 4.550 -0.000 0.000 0.334 4 Y C 0.131 175.982 175.900 -0.082 0.000 1.067 4 Y CA -0.692 57.372 58.100 -0.059 0.000 1.128 4 Y CB 1.509 39.917 38.460 -0.086 0.000 1.200 4 Y HN 0.425 nan 8.280 nan 0.000 0.464 5 L N 3.505 124.741 121.223 0.022 0.000 2.313 5 L HA 0.801 5.141 4.340 -0.000 0.000 0.283 5 L C -0.436 176.398 176.870 -0.059 0.000 1.013 5 L CA -0.964 53.812 54.840 -0.105 0.000 0.816 5 L CB 1.528 43.417 42.059 -0.283 0.000 1.236 5 L HN 0.701 nan 8.230 nan 0.000 0.419 6 A N 2.523 125.287 122.820 -0.094 0.000 2.319 6 A HA 0.944 5.264 4.320 -0.000 0.000 0.310 6 A C -0.037 177.188 177.584 -0.598 0.000 1.152 6 A CA -0.061 51.870 52.037 -0.178 0.000 0.783 6 A CB 1.457 20.529 19.000 0.120 0.000 1.184 6 A HN 0.836 nan 8.150 nan 0.000 0.474 7 G N 1.559 109.887 108.800 -0.787 0.000 2.494 7 G HA2 0.560 4.520 3.960 -0.000 0.000 0.308 7 G HA3 0.560 4.520 3.960 -0.000 0.000 0.308 7 G C -1.231 173.349 174.900 -0.533 0.000 1.263 7 G CA 0.117 44.592 45.100 -1.042 0.000 0.840 7 G HN 0.822 nan 8.290 nan 0.000 0.479 8 D N -1.713 118.522 120.400 -0.274 0.000 2.577 8 D HA 0.434 5.074 4.640 -0.000 0.000 0.248 8 D C 1.857 178.163 176.300 0.009 0.000 1.181 8 D CA 0.709 54.714 54.000 0.009 0.000 1.083 8 D CB 0.063 40.948 40.800 0.141 0.000 1.198 8 D HN 0.668 nan 8.370 nan 0.000 0.626 9 S N -1.773 113.975 115.700 0.080 0.000 2.507 9 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 9 S C 1.607 176.276 174.600 0.114 0.000 0.988 9 S CA 1.330 59.599 58.200 0.115 0.000 0.944 9 S CB -1.406 61.941 63.200 0.246 0.000 0.762 9 S HN 0.663 nan 8.310 nan 0.000 0.526 10 T N -2.036 112.556 114.554 0.062 0.000 3.100 10 T HA 0.309 4.659 4.350 -0.000 0.000 0.253 10 T C 1.338 176.108 174.700 0.117 0.000 1.118 10 T CA 0.340 62.502 62.100 0.105 0.000 1.058 10 T CB -0.056 68.877 68.868 0.108 0.000 0.953 10 T HN 0.465 nan 8.240 nan 0.000 0.515 11 M N 0.390 119.931 119.600 -0.099 0.000 2.564 11 M HA 0.549 5.029 4.480 -0.000 0.000 0.254 11 M C 0.940 177.032 176.300 -0.347 0.000 1.299 11 M CA -0.090 54.922 55.300 -0.479 0.000 1.143 11 M CB 0.491 32.697 32.600 -0.656 0.000 1.427 11 M HN 0.248 nan 8.290 nan 0.000 0.538 12 A N 2.309 125.021 122.820 -0.180 0.000 2.448 12 A HA 0.091 4.411 4.320 -0.000 0.000 0.239 12 A C 0.072 177.601 177.584 -0.090 0.000 1.080 12 A CA -0.003 51.961 52.037 -0.121 0.000 0.779 12 A CB 0.041 19.012 19.000 -0.049 0.000 1.026 12 A HN 0.488 nan 8.150 nan 0.000 0.499 13 K N 1.045 121.392 120.400 -0.088 0.000 2.401 13 K HA 0.024 4.344 4.320 -0.000 0.000 0.278 13 K C -0.046 176.529 176.600 -0.042 0.000 1.018 13 K CA 0.414 56.656 56.287 -0.077 0.000 0.981 13 K CB -0.000 32.452 32.500 -0.081 0.000 0.933 13 K HN 0.753 nan 8.250 nan 0.000 0.477 14 N N 1.761 120.444 118.700 -0.028 0.000 2.909 14 N HA -0.198 4.542 4.740 -0.000 0.000 0.242 14 N C 0.706 176.211 175.510 -0.007 0.000 0.975 14 N CA 1.016 54.057 53.050 -0.015 0.000 0.921 14 N CB -1.778 36.695 38.487 -0.023 0.000 1.112 14 N HN 1.024 nan 8.380 nan 0.000 0.581 15 G N 0.132 108.937 108.800 0.009 0.000 2.702 15 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.342 15 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.342 15 G C 0.870 175.770 174.900 -0.000 0.000 1.258 15 G CA 1.507 46.632 45.100 0.041 0.000 0.990 15 G HN 1.056 nan 8.290 nan 0.000 0.548 16 G N 0.408 109.151 108.800 -0.096 0.000 3.609 16 G HA2 0.600 4.560 3.960 -0.000 0.000 0.280 16 G HA3 0.600 4.560 3.960 -0.000 0.000 0.280 16 G C 1.160 175.901 174.900 -0.264 0.000 1.155 16 G CA 1.294 46.154 45.100 -0.399 0.000 0.876 16 G HN 2.393 nan 8.290 nan 0.000 0.535 17 G N -0.052 108.676 108.800 -0.120 0.000 2.750 17 G HA2 0.059 4.019 3.960 -0.000 0.000 0.228 17 G HA3 0.059 4.019 3.960 -0.000 0.000 0.228 17 G C 0.649 175.512 174.900 -0.062 0.000 1.367 17 G CA -0.044 45.011 45.100 -0.075 0.000 0.871 17 G HN 1.288 nan 8.290 nan 0.000 0.560 18 S N -1.585 114.094 115.700 -0.036 0.000 3.521 18 S HA 0.110 4.580 4.470 -0.000 0.000 0.328 18 S C 2.614 177.212 174.600 -0.004 0.000 1.165 18 S CA 2.183 60.372 58.200 -0.018 0.000 0.941 18 S CB -1.453 61.735 63.200 -0.020 0.000 0.951 18 S HN 2.939 nan 8.310 nan 0.000 0.539 19 G N -0.456 108.344 108.800 -0.001 0.000 2.157 19 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.239 19 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.239 19 G C 0.110 175.024 174.900 0.022 0.000 0.982 19 G CA 0.665 45.772 45.100 0.013 0.000 0.650 19 G HN 1.602 nan 8.290 nan 0.000 0.527 20 T N -2.280 112.284 114.554 0.018 0.000 2.912 20 T HA 0.686 5.035 4.350 -0.000 0.000 0.280 20 T C -0.190 174.538 174.700 0.047 0.000 0.989 20 T CA -0.070 62.051 62.100 0.036 0.000 0.995 20 T CB 2.647 71.545 68.868 0.051 0.000 1.077 20 T HN 0.455 nan 8.240 nan 0.000 0.531 21 N N -1.753 116.991 118.700 0.074 0.000 2.708 21 N HA 0.548 5.288 4.740 -0.000 0.000 0.257 21 N C -0.765 174.822 175.510 0.128 0.000 1.373 21 N CA -1.064 52.048 53.050 0.104 0.000 0.843 21 N CB 1.847 40.442 38.487 0.179 0.000 1.503 21 N HN 0.992 nan 8.380 nan 0.000 0.504 22 G N 0.005 108.865 108.800 0.101 0.000 2.451 22 G HA2 0.171 4.131 3.960 -0.000 0.000 0.303 22 G HA3 0.171 4.131 3.960 -0.000 0.000 0.303 22 G C 0.762 175.761 174.900 0.165 0.000 1.166 22 G CA -0.601 44.541 45.100 0.070 0.000 0.884 22 G HN 0.805 nan 8.290 nan 0.000 0.514 23 W N 0.996 122.350 121.300 0.089 0.000 2.595 23 W HA 0.064 4.724 4.660 -0.000 0.000 0.257 23 W C 1.234 177.810 176.519 0.095 0.000 1.267 23 W CA 0.441 57.863 57.345 0.129 0.000 1.300 23 W CB -0.598 28.899 29.460 0.061 0.000 1.120 23 W HN 0.588 nan 8.180 nan 0.000 0.618 24 G N 1.571 110.035 108.800 -0.561 0.000 2.471 24 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 24 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 24 G C 1.407 176.153 174.900 -0.257 0.000 1.125 24 G CA 0.521 45.260 45.100 -0.601 0.000 0.775 24 G HN 0.167 nan 8.290 nan 0.000 0.548 25 E N -0.165 119.914 120.200 -0.202 0.000 2.482 25 E HA 0.009 4.359 4.350 -0.000 0.000 0.196 25 E C 0.188 176.444 176.600 -0.573 0.000 1.047 25 E CA 0.322 56.490 56.400 -0.386 0.000 0.869 25 E CB -0.009 29.398 29.700 -0.490 0.000 0.836 25 E HN 0.689 nan 8.360 nan 0.000 0.520 26 Y N -0.595 119.732 120.300 0.044 0.000 2.720 26 Y HA 0.264 4.814 4.550 -0.000 0.000 0.268 26 Y C 1.549 177.563 175.900 0.191 0.000 1.142 26 Y CA -0.112 58.059 58.100 0.117 0.000 1.193 26 Y CB 0.344 38.890 38.460 0.144 0.000 1.176 26 Y HN -0.085 nan 8.280 nan 0.000 0.542 27 L N -1.279 120.055 121.223 0.186 0.000 2.388 27 L HA 0.143 4.483 4.340 -0.000 0.000 0.209 27 L C 2.487 179.446 176.870 0.148 0.000 1.061 27 L CA 0.739 55.706 54.840 0.211 0.000 0.834 27 L CB -0.356 41.772 42.059 0.115 0.000 1.029 27 L HN 0.324 nan 8.230 nan 0.000 0.473 28 A N 1.211 124.047 122.820 0.027 0.000 1.909 28 A HA -0.345 3.975 4.320 -0.000 0.000 0.221 28 A C 2.402 179.963 177.584 -0.039 0.000 1.223 28 A CA 2.794 54.816 52.037 -0.025 0.000 0.658 28 A CB -1.049 17.907 19.000 -0.073 0.000 0.831 28 A HN 0.550 nan 8.150 nan 0.000 0.462 29 S N -2.247 113.393 115.700 -0.099 0.000 2.500 29 S HA -0.096 4.374 4.470 -0.000 0.000 0.239 29 S C 1.242 175.605 174.600 -0.396 0.000 0.989 29 S CA 1.288 59.322 58.200 -0.276 0.000 0.951 29 S CB -0.598 62.358 63.200 -0.408 0.000 0.759 29 S HN 0.668 nan 8.310 nan 0.000 0.523 30 Y N 0.746 121.099 120.300 0.087 0.000 2.481 30 Y HA 0.545 5.095 4.550 -0.000 0.000 0.247 30 Y C 0.385 176.337 175.900 0.088 0.000 1.151 30 Y CA -0.659 57.518 58.100 0.129 0.000 1.238 30 Y CB 0.407 39.012 38.460 0.241 0.000 1.179 30 Y HN 0.145 nan 8.280 nan 0.000 0.524 31 L N -0.066 121.237 121.223 0.134 0.000 2.354 31 L HA 0.394 4.734 4.340 -0.000 0.000 0.269 31 L C 0.367 177.254 176.870 0.029 0.000 1.005 31 L CA -0.788 54.096 54.840 0.074 0.000 0.819 31 L CB 2.014 44.098 42.059 0.042 0.000 1.311 31 L HN -0.090 nan 8.230 nan 0.000 0.423 32 S N 0.316 116.030 115.700 0.024 0.000 2.519 32 S HA 0.662 5.132 4.470 -0.000 0.000 0.245 32 S C -0.065 174.542 174.600 0.011 0.000 1.152 32 S CA -0.455 57.753 58.200 0.014 0.000 1.175 32 S CB 0.164 63.377 63.200 0.020 0.000 0.829 32 S HN 0.634 nan 8.310 nan 0.000 0.472 33 A N 0.692 123.513 122.820 0.001 0.000 2.556 33 A HA 0.758 5.078 4.320 -0.000 0.000 0.294 33 A C -0.146 177.418 177.584 -0.033 0.000 1.091 33 A CA -0.803 51.233 52.037 -0.001 0.000 0.704 33 A CB 0.703 19.715 19.000 0.020 0.000 1.300 33 A HN 0.250 nan 8.150 nan 0.000 0.406 34 T N 1.126 115.649 114.554 -0.051 0.000 2.884 34 T HA 0.453 4.802 4.350 -0.000 0.000 0.298 34 T C -0.147 174.469 174.700 -0.141 0.000 0.998 34 T CA 0.042 62.088 62.100 -0.090 0.000 1.124 34 T CB 0.562 69.371 68.868 -0.098 0.000 0.931 34 T HN 0.527 nan 8.240 nan 0.000 0.531 35 V N 4.357 124.184 119.914 -0.145 0.000 2.384 35 V HA 0.385 4.505 4.120 -0.000 0.000 0.287 35 V C -0.112 175.854 176.094 -0.213 0.000 1.020 35 V CA -0.743 61.450 62.300 -0.178 0.000 0.850 35 V CB 1.703 33.449 31.823 -0.129 0.000 0.987 35 V HN 0.699 nan 8.190 nan 0.000 0.436 36 V N 4.246 123.984 119.914 -0.294 0.000 2.357 36 V HA 0.403 4.523 4.120 -0.000 0.000 0.284 36 V C 0.085 176.086 176.094 -0.156 0.000 1.018 36 V CA -0.689 61.467 62.300 -0.239 0.000 0.841 36 V CB 1.670 33.291 31.823 -0.337 0.000 0.991 36 V HN 0.833 nan 8.190 nan 0.000 0.437 37 N N 3.607 122.231 118.700 -0.127 0.000 2.645 37 N HA 0.193 4.933 4.740 -0.000 0.000 0.233 37 N C 0.072 175.547 175.510 -0.058 0.000 1.058 37 N CA -0.238 52.732 53.050 -0.133 0.000 0.942 37 N CB 0.862 39.243 38.487 -0.178 0.000 1.210 37 N HN 0.543 nan 8.380 nan 0.000 0.512 38 D N 1.122 121.527 120.400 0.008 0.000 2.370 38 D HA 0.120 4.760 4.640 -0.000 0.000 0.230 38 D C 0.201 176.578 176.300 0.128 0.000 1.143 38 D CA -0.040 54.017 54.000 0.095 0.000 0.834 38 D CB 0.184 41.100 40.800 0.194 0.000 0.944 38 D HN 0.528 nan 8.370 nan 0.000 0.504 39 A N 0.300 123.116 122.820 -0.007 0.000 2.407 39 A HA 0.426 4.746 4.320 -0.000 0.000 0.248 39 A C 0.152 177.765 177.584 0.049 0.000 1.082 39 A CA -0.095 51.917 52.037 -0.041 0.000 0.785 39 A CB 0.785 19.664 19.000 -0.201 0.000 1.020 39 A HN 0.021 nan 8.150 nan 0.000 0.489 40 V N 1.277 121.266 119.914 0.126 0.000 2.709 40 V HA 0.595 4.715 4.120 -0.000 0.000 0.308 40 V C 0.578 176.739 176.094 0.112 0.000 1.062 40 V CA -0.469 61.904 62.300 0.122 0.000 0.901 40 V CB 1.580 33.502 31.823 0.164 0.000 1.003 40 V HN 1.289 nan 8.190 nan 0.000 0.425 41 A N 2.732 125.598 122.820 0.077 0.000 2.511 41 A HA 0.547 4.867 4.320 -0.000 0.000 0.242 41 A C 1.418 179.065 177.584 0.106 0.000 1.069 41 A CA 0.792 52.881 52.037 0.088 0.000 0.763 41 A CB -0.325 18.708 19.000 0.055 0.000 1.001 41 A HN 2.374 nan 8.150 nan 0.000 0.498 42 G N 1.306 110.184 108.800 0.130 0.000 2.159 42 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.256 42 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.256 42 G C 0.247 175.215 174.900 0.115 0.000 0.977 42 G CA 0.522 45.693 45.100 0.119 0.000 0.652 42 G HN 0.859 nan 8.290 nan 0.000 0.531 43 R N 0.851 121.451 120.500 0.167 0.000 2.404 43 R HA 0.708 5.048 4.340 -0.000 0.000 0.291 43 R C 0.754 177.149 176.300 0.158 0.000 1.025 43 R CA 0.309 56.513 56.100 0.174 0.000 0.991 43 R CB 1.391 31.888 30.300 0.329 0.000 1.053 43 R HN 0.521 nan 8.270 nan 0.000 0.479 44 S N 0.489 116.144 115.700 -0.074 0.000 2.739 44 S HA 0.606 5.076 4.470 -0.000 0.000 0.306 44 S C 0.962 175.157 174.600 -0.675 0.000 1.115 44 S CA -0.314 57.760 58.200 -0.209 0.000 0.985 44 S CB 1.743 64.856 63.200 -0.145 0.000 1.133 44 S HN 0.508 nan 8.310 nan 0.000 0.541 45 A N 0.837 123.253 122.820 -0.673 0.000 1.940 45 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 45 A C 2.251 179.345 177.584 -0.816 0.000 1.176 45 A CA 1.733 53.312 52.037 -0.763 0.000 0.631 45 A CB -0.914 17.884 19.000 -0.337 0.000 0.814 45 A HN 0.889 nan 8.150 nan 0.000 0.446 46 R N -0.621 119.372 120.500 -0.845 0.000 2.061 46 R HA -0.104 4.236 4.340 -0.000 0.000 0.230 46 R C 2.516 178.500 176.300 -0.528 0.000 1.140 46 R CA 1.812 57.297 56.100 -1.023 0.000 0.940 46 R CB -0.610 29.395 30.300 -0.491 0.000 0.839 46 R HN 0.456 nan 8.270 nan 0.000 0.429 47 S N -0.395 115.096 115.700 -0.349 0.000 2.365 47 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 47 S C 1.868 176.352 174.600 -0.193 0.000 1.039 47 S CA 1.636 59.706 58.200 -0.216 0.000 1.033 47 S CB -0.555 62.557 63.200 -0.146 0.000 0.887 47 S HN 0.552 nan 8.310 nan 0.000 0.447 48 Y N 1.801 121.845 120.300 -0.428 0.000 2.224 48 Y HA -0.107 4.443 4.550 -0.000 0.000 0.289 48 Y C 2.685 178.314 175.900 -0.452 0.000 1.146 48 Y CA 2.136 59.948 58.100 -0.479 0.000 1.182 48 Y CB -0.790 37.208 38.460 -0.770 0.000 0.983 48 Y HN 0.310 nan 8.280 nan 0.000 0.524 49 T N -0.082 114.329 114.554 -0.238 0.000 2.701 49 T HA -0.192 4.158 4.350 -0.000 0.000 0.263 49 T C 1.944 176.612 174.700 -0.053 0.000 1.040 49 T CA 1.626 63.716 62.100 -0.016 0.000 1.147 49 T CB -0.302 68.589 68.868 0.039 0.000 0.865 49 T HN 0.304 nan 8.240 nan 0.000 0.426 50 R N 1.310 121.751 120.500 -0.098 0.000 2.120 50 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 50 R C 1.839 178.104 176.300 -0.057 0.000 1.123 50 R CA 1.459 57.532 56.100 -0.045 0.000 0.975 50 R CB -0.122 30.157 30.300 -0.035 0.000 0.866 50 R HN 0.445 nan 8.270 nan 0.000 0.446 51 E N -0.797 119.333 120.200 -0.116 0.000 2.511 51 E HA 0.031 4.381 4.350 -0.000 0.000 0.196 51 E C 0.655 177.166 176.600 -0.147 0.000 1.066 51 E CA 0.411 56.736 56.400 -0.125 0.000 0.871 51 E CB 0.287 29.890 29.700 -0.161 0.000 0.863 51 E HN 0.670 nan 8.360 nan 0.000 0.520 52 G N 1.823 110.542 108.800 -0.136 0.000 2.153 52 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.252 52 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.252 52 G C 0.848 175.649 174.900 -0.164 0.000 0.994 52 G CA 0.568 45.609 45.100 -0.099 0.000 0.698 52 G HN 0.283 nan 8.290 nan 0.000 0.521 53 R N -1.015 119.249 120.500 -0.394 0.000 2.148 53 R HA 0.190 4.530 4.340 -0.000 0.000 0.223 53 R C 2.153 178.281 176.300 -0.287 0.000 1.088 53 R CA 1.175 56.912 56.100 -0.605 0.000 0.985 53 R CB -0.233 29.176 30.300 -1.485 0.000 0.880 53 R HN 0.519 nan 8.270 nan 0.000 0.451 54 F N 1.085 121.008 119.950 -0.044 0.000 2.206 54 F HA -0.129 4.398 4.527 0.000 0.000 0.298 54 F C 2.548 178.446 175.800 0.164 0.000 1.090 54 F CA 0.533 58.677 58.000 0.241 0.000 1.323 54 F CB 0.140 39.241 39.000 0.168 0.000 1.028 54 F HN -0.037 nan 8.300 nan 0.000 0.492 55 E N 0.513 120.844 120.200 0.219 0.000 2.085 55 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 55 E C 1.805 178.466 176.600 0.102 0.000 0.994 55 E CA 0.949 57.419 56.400 0.117 0.000 0.801 55 E CB -0.576 29.155 29.700 0.051 0.000 0.743 55 E HN 0.375 nan 8.360 nan 0.000 0.453 56 N N 0.750 119.488 118.700 0.063 0.000 2.149 56 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 56 N C 2.043 177.574 175.510 0.036 0.000 1.019 56 N CA 0.833 53.902 53.050 0.033 0.000 0.857 56 N CB -0.294 38.191 38.487 -0.002 0.000 0.997 56 N HN 0.255 nan 8.380 nan 0.000 0.426 57 I N 0.640 121.264 120.570 0.090 0.000 2.233 57 I HA -0.158 4.012 4.170 -0.000 0.000 0.243 57 I C 2.269 178.365 176.117 -0.035 0.000 1.093 57 I CA 0.768 62.030 61.300 -0.063 0.000 1.380 57 I CB -0.317 37.684 38.000 0.002 0.000 1.067 57 I HN 0.037 nan 8.210 nan 0.000 0.413 58 A N 0.658 123.645 122.820 0.279 0.000 1.940 58 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 58 A C 1.901 179.531 177.584 0.077 0.000 1.176 58 A CA 2.101 54.290 52.037 0.254 0.000 0.631 58 A CB -0.589 18.532 19.000 0.203 0.000 0.814 58 A HN 0.349 nan 8.150 nan 0.000 0.446 59 D N -0.449 119.978 120.400 0.045 0.000 2.144 59 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 59 D C 2.056 178.358 176.300 0.003 0.000 0.984 59 D CA 1.965 55.978 54.000 0.021 0.000 0.834 59 D CB -0.294 40.518 40.800 0.020 0.000 0.955 59 D HN 0.513 nan 8.370 nan 0.000 0.465 60 V N -1.668 118.227 119.914 -0.032 0.000 3.590 60 V HA 0.157 4.277 4.120 -0.000 0.000 0.265 60 V C 1.100 177.166 176.094 -0.046 0.000 1.239 60 V CA -0.296 61.991 62.300 -0.022 0.000 1.117 60 V CB -0.101 31.734 31.823 0.021 0.000 0.818 60 V HN -0.089 nan 8.190 nan 0.000 0.451 61 V N 1.890 121.710 119.914 -0.158 0.000 2.585 61 V HA 0.372 4.492 4.120 -0.000 0.000 0.296 61 V C 0.420 176.515 176.094 0.001 0.000 1.035 61 V CA 1.222 63.444 62.300 -0.129 0.000 1.084 61 V CB 1.121 32.810 31.823 -0.222 0.000 0.953 61 V HN 0.698 nan 8.190 nan 0.000 0.483 62 T N 5.375 119.958 114.554 0.049 0.000 2.940 62 T HA 0.702 5.052 4.350 -0.000 0.000 0.288 62 T C 0.026 174.741 174.700 0.025 0.000 1.033 62 T CA -0.066 62.058 62.100 0.040 0.000 1.033 62 T CB 1.305 70.203 68.868 0.050 0.000 1.079 62 T HN 1.347 nan 8.240 nan 0.000 0.496 63 A N 1.312 124.140 122.820 0.013 0.000 2.587 63 A HA 0.466 4.786 4.320 -0.000 0.000 0.235 63 A C 1.616 179.187 177.584 -0.023 0.000 1.044 63 A CA 0.794 52.827 52.037 -0.006 0.000 0.754 63 A CB -1.174 17.824 19.000 -0.003 0.000 0.968 63 A HN 2.034 nan 8.150 nan 0.000 0.509 64 G N 2.013 110.772 108.800 -0.068 0.000 2.217 64 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.246 64 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.246 64 G C 0.065 174.855 174.900 -0.183 0.000 0.990 64 G CA 0.413 45.443 45.100 -0.116 0.000 0.627 64 G HN 0.842 nan 8.290 nan 0.000 0.522 65 D N -0.325 120.019 120.400 -0.092 0.000 2.371 65 D HA 0.565 5.205 4.640 -0.000 0.000 0.242 65 D C 0.074 176.297 176.300 -0.130 0.000 1.218 65 D CA 0.337 54.335 54.000 -0.004 0.000 0.945 65 D CB 0.310 41.196 40.800 0.143 0.000 1.137 65 D HN 0.260 nan 8.370 nan 0.000 0.464 66 Y N -0.948 119.407 120.300 0.093 0.000 2.446 66 Y HA 0.490 5.040 4.550 -0.000 0.000 0.345 66 Y C -0.196 175.747 175.900 0.072 0.000 0.984 66 Y CA -0.857 57.285 58.100 0.071 0.000 1.058 66 Y CB 1.880 40.379 38.460 0.064 0.000 1.220 66 Y HN -0.089 nan 8.280 nan 0.000 0.455 67 V N 5.089 125.109 119.914 0.177 0.000 2.482 67 V HA 0.420 4.540 4.120 -0.000 0.000 0.295 67 V C -0.567 175.593 176.094 0.110 0.000 1.026 67 V CA -0.846 61.470 62.300 0.028 0.000 0.856 67 V CB 1.549 33.146 31.823 -0.376 0.000 1.001 67 V HN 0.585 nan 8.190 nan 0.000 0.424 68 I N 5.114 125.748 120.570 0.107 0.000 2.330 68 I HA 0.507 4.677 4.170 -0.000 0.000 0.289 68 I C -0.586 175.590 176.117 0.098 0.000 1.001 68 I CA -0.761 60.615 61.300 0.127 0.000 1.193 68 I CB 1.867 39.911 38.000 0.074 0.000 1.345 68 I HN 0.282 nan 8.210 nan 0.000 0.461 69 V N 5.984 126.003 119.914 0.176 0.000 2.417 69 V HA 0.430 4.550 4.120 -0.000 0.000 0.291 69 V C -0.214 175.974 176.094 0.156 0.000 1.024 69 V CA -0.513 61.900 62.300 0.190 0.000 0.861 69 V CB 1.665 33.711 31.823 0.370 0.000 0.985 69 V HN 0.765 nan 8.190 nan 0.000 0.436 70 E N 4.335 124.484 120.200 -0.085 0.000 2.317 70 E HA 0.600 4.950 4.350 -0.000 0.000 0.270 70 E C -2.000 174.429 176.600 -0.286 0.000 0.899 70 E CA -0.323 56.092 56.400 0.025 0.000 0.814 70 E CB 1.313 31.126 29.700 0.189 0.000 1.296 70 E HN 0.518 nan 8.360 nan 0.000 0.404 71 F N 1.282 121.407 119.950 0.291 0.000 2.675 71 F HA 0.747 5.274 4.527 -0.000 0.000 0.324 71 F C 1.152 177.092 175.800 0.233 0.000 1.106 71 F CA 0.135 58.283 58.000 0.246 0.000 0.970 71 F CB 2.540 41.687 39.000 0.245 0.000 1.385 71 F HN 0.600 nan 8.300 nan 0.000 0.489 72 G N -0.625 108.298 108.800 0.205 0.000 3.967 72 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.210 72 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.210 72 G C 0.706 175.391 174.900 -0.357 0.000 1.127 72 G CA -0.218 44.669 45.100 -0.355 0.000 0.887 72 G HN 0.705 nan 8.290 nan 0.000 0.367 73 H N 1.102 120.153 119.070 -0.032 0.000 2.390 73 H HA 0.039 4.596 4.556 0.000 0.000 0.298 73 H C 1.918 177.231 175.328 -0.026 0.000 1.106 73 H CA 1.850 57.897 56.048 -0.001 0.000 1.297 73 H CB 0.245 30.032 29.762 0.041 0.000 1.375 73 H HN 0.316 nan 8.280 nan 0.000 0.509 74 N N 0.273 119.024 118.700 0.084 0.000 2.214 74 N HA -0.020 4.720 4.740 -0.000 0.000 0.214 74 N C -0.134 175.339 175.510 -0.062 0.000 1.132 74 N CA 0.260 53.334 53.050 0.040 0.000 0.856 74 N CB 0.812 39.350 38.487 0.085 0.000 1.020 74 N HN 0.440 nan 8.380 nan 0.000 0.509 75 D N 0.122 120.373 120.400 -0.249 0.000 2.340 75 D HA 0.066 4.706 4.640 -0.000 0.000 0.220 75 D C 1.340 177.575 176.300 -0.109 0.000 1.039 75 D CA 0.196 53.997 54.000 -0.332 0.000 0.866 75 D CB 0.423 40.758 40.800 -0.774 0.000 0.913 75 D HN 0.173 nan 8.370 nan 0.000 0.523 76 G N -0.789 108.019 108.800 0.013 0.000 2.583 76 G HA2 0.622 4.582 3.960 -0.000 0.000 0.280 76 G HA3 0.622 4.582 3.960 -0.000 0.000 0.280 76 G C 0.430 175.392 174.900 0.104 0.000 1.376 76 G CA -0.150 45.059 45.100 0.182 0.000 1.043 76 G HN 0.355 nan 8.290 nan 0.000 0.538 77 G N -1.858 107.001 108.800 0.098 0.000 2.466 77 G HA2 0.340 4.300 3.960 -0.000 0.000 0.316 77 G HA3 0.340 4.300 3.960 -0.000 0.000 0.316 77 G C -0.383 174.557 174.900 0.066 0.000 1.270 77 G CA 0.344 45.487 45.100 0.071 0.000 0.982 77 G HN 1.541 nan 8.290 nan 0.000 0.506 78 S N -1.225 114.508 115.700 0.056 0.000 2.500 78 S HA 0.594 5.064 4.470 -0.000 0.000 0.301 78 S C 0.744 175.376 174.600 0.054 0.000 1.092 78 S CA -0.532 57.700 58.200 0.054 0.000 1.030 78 S CB 1.384 64.613 63.200 0.048 0.000 1.031 78 S HN 0.957 nan 8.310 nan 0.000 0.483 79 L N 4.108 125.365 121.223 0.057 0.000 2.552 79 L HA 0.162 4.502 4.340 -0.000 0.000 0.227 79 L C 2.210 179.119 176.870 0.066 0.000 1.146 79 L CA 1.165 56.041 54.840 0.061 0.000 0.858 79 L CB -0.932 41.165 42.059 0.064 0.000 0.969 79 L HN 0.665 nan 8.230 nan 0.000 0.451 80 S N -0.880 114.856 115.700 0.059 0.000 2.368 80 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 80 S C 1.075 175.713 174.600 0.062 0.000 1.030 80 S CA 1.597 59.831 58.200 0.057 0.000 0.999 80 S CB -0.399 62.830 63.200 0.047 0.000 0.844 80 S HN 0.606 nan 8.310 nan 0.000 0.459 81 T N 0.844 115.437 114.554 0.064 0.000 3.331 81 T HA 0.306 4.656 4.350 -0.000 0.000 0.381 81 T C -0.962 173.789 174.700 0.083 0.000 1.656 81 T CA -0.793 61.350 62.100 0.073 0.000 1.453 81 T CB 0.453 69.358 68.868 0.062 0.000 1.066 81 T HN -0.083 nan 8.240 nan 0.000 0.655 82 D N 3.069 123.531 120.400 0.103 0.000 2.502 82 D HA -0.037 4.603 4.640 -0.000 0.000 0.249 82 D C 0.983 177.348 176.300 0.109 0.000 1.188 82 D CA 0.166 54.224 54.000 0.096 0.000 0.890 82 D CB 0.678 41.566 40.800 0.146 0.000 1.140 82 D HN 0.632 nan 8.370 nan 0.000 0.505 83 N N 3.147 121.854 118.700 0.012 0.000 2.336 83 N HA 0.079 4.819 4.740 -0.000 0.000 0.189 83 N C 1.386 176.779 175.510 -0.195 0.000 1.113 83 N CA 0.486 53.544 53.050 0.014 0.000 0.858 83 N CB 0.406 38.905 38.487 0.020 0.000 0.970 83 N HN 0.526 nan 8.380 nan 0.000 0.471 84 G N 0.275 108.731 108.800 -0.573 0.000 2.199 84 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.254 84 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.254 84 G C 1.254 175.859 174.900 -0.491 0.000 0.982 84 G CA 0.462 44.881 45.100 -1.135 0.000 0.632 84 G HN 0.456 nan 8.290 nan 0.000 0.529 85 R N 0.064 120.409 120.500 -0.258 0.000 2.257 85 R HA 0.268 4.608 4.340 -0.000 0.000 0.195 85 R C 1.057 177.298 176.300 -0.098 0.000 0.921 85 R CA 0.896 56.900 56.100 -0.160 0.000 1.069 85 R CB -0.212 30.034 30.300 -0.091 0.000 1.115 85 R HN 0.306 nan 8.270 nan 0.000 0.571 86 T N 2.447 116.968 114.554 -0.055 0.000 2.822 86 T HA -0.018 4.332 4.350 -0.000 0.000 0.288 86 T C -0.174 174.565 174.700 0.064 0.000 0.991 86 T CA 0.457 62.568 62.100 0.019 0.000 1.176 86 T CB 0.214 69.104 68.868 0.035 0.000 0.951 86 T HN 0.069 nan 8.240 nan 0.000 0.526 87 D N 0.976 121.464 120.400 0.147 0.000 2.411 87 D HA 0.161 4.801 4.640 -0.000 0.000 0.251 87 D C 0.362 176.787 176.300 0.208 0.000 1.201 87 D CA -0.589 53.563 54.000 0.253 0.000 0.996 87 D CB 0.702 41.748 40.800 0.409 0.000 1.101 87 D HN 0.549 nan 8.370 nan 0.000 0.504 88 c N 0.678 119.388 118.600 0.184 0.000 2.527 88 c HA 0.254 4.824 4.570 -0.000 0.000 0.396 88 c C 0.697 174.865 174.090 0.131 0.000 1.289 88 c CA -0.305 56.086 56.329 0.104 0.000 2.047 88 c CB -0.494 42.028 42.510 0.021 0.000 2.568 88 c HN 0.427 nan 8.230 nan 0.000 0.573 89 S N 3.229 118.992 115.700 0.105 0.000 2.572 89 S HA 0.607 5.077 4.470 -0.000 0.000 0.279 89 S C 0.419 175.054 174.600 0.060 0.000 1.341 89 S CA 0.671 58.935 58.200 0.107 0.000 1.043 89 S CB 0.658 63.903 63.200 0.074 0.000 0.887 89 S HN 1.734 nan 8.310 nan 0.000 0.516 90 G N 0.943 109.772 108.800 0.049 0.000 2.384 90 G HA2 0.059 4.019 3.960 -0.000 0.000 0.668 90 G HA3 0.059 4.019 3.960 -0.000 0.000 0.668 90 G C 0.091 174.879 174.900 -0.187 0.000 1.280 90 G CA -0.054 45.014 45.100 -0.053 0.000 0.992 90 G HN 1.065 nan 8.290 nan 0.000 0.512 91 T N -2.703 111.697 114.554 -0.256 0.000 3.058 91 T HA 0.629 4.979 4.350 -0.000 0.000 0.278 91 T C 1.180 175.761 174.700 -0.198 0.000 0.974 91 T CA 1.117 63.001 62.100 -0.361 0.000 0.893 91 T CB 0.642 69.218 68.868 -0.487 0.000 1.138 91 T HN 1.960 nan 8.240 nan 0.000 0.529 92 G N 0.929 109.645 108.800 -0.141 0.000 3.356 92 G HA2 0.595 4.554 3.960 -0.000 0.000 0.178 92 G HA3 0.595 4.554 3.960 -0.000 0.000 0.178 92 G C 0.943 175.779 174.900 -0.106 0.000 1.130 92 G CA -0.114 44.919 45.100 -0.112 0.000 0.800 92 G HN 0.323 nan 8.290 nan 0.000 0.669 93 A N -0.368 122.398 122.820 -0.090 0.000 2.252 93 A HA 0.342 4.662 4.320 -0.000 0.000 0.207 93 A C 0.709 178.239 177.584 -0.090 0.000 1.194 93 A CA 0.400 52.383 52.037 -0.091 0.000 0.809 93 A CB -0.541 18.417 19.000 -0.070 0.000 0.814 93 A HN 0.484 nan 8.150 nan 0.000 0.482 94 E N -0.825 119.324 120.200 -0.085 0.000 2.481 94 E HA 0.254 4.604 4.350 -0.000 0.000 0.263 94 E C -0.489 176.045 176.600 -0.111 0.000 0.992 94 E CA 0.624 56.980 56.400 -0.074 0.000 0.938 94 E CB 0.938 30.605 29.700 -0.055 0.000 0.933 94 E HN 0.125 nan 8.360 nan 0.000 0.453 95 V N 4.227 124.068 119.914 -0.121 0.000 2.623 95 V HA 0.334 4.454 4.120 -0.000 0.000 0.304 95 V C -1.075 174.844 176.094 -0.293 0.000 1.054 95 V CA -0.602 61.561 62.300 -0.229 0.000 0.882 95 V CB 1.142 32.810 31.823 -0.259 0.000 1.002 95 V HN 0.844 nan 8.190 nan 0.000 0.424 96 c N 6.019 124.433 118.600 -0.309 0.000 2.397 96 c HA 0.763 5.333 4.570 -0.000 0.000 0.343 96 c C -0.766 173.081 174.090 -0.404 0.000 1.188 96 c CA -0.635 55.559 56.329 -0.225 0.000 1.992 96 c CB 1.220 43.696 42.510 -0.056 0.000 2.358 96 c HN 0.836 nan 8.230 nan 0.000 0.518 97 Y N 0.727 121.051 120.300 0.041 0.000 2.485 97 Y HA 0.651 5.201 4.550 -0.000 0.000 0.345 97 Y C 0.369 176.302 175.900 0.055 0.000 0.998 97 Y CA -0.259 57.868 58.100 0.045 0.000 1.059 97 Y CB 1.883 40.364 38.460 0.035 0.000 1.234 97 Y HN 0.638 nan 8.280 nan 0.000 0.461 98 S N 0.894 116.720 115.700 0.210 0.000 2.556 98 S HA 0.447 4.917 4.470 -0.000 0.000 0.280 98 S C -2.024 172.675 174.600 0.164 0.000 1.141 98 S CA -0.732 57.565 58.200 0.161 0.000 0.883 98 S CB 0.821 64.098 63.200 0.129 0.000 1.103 98 S HN 0.378 nan 8.310 nan 0.000 0.453 99 V N 5.523 125.523 119.914 0.142 0.000 2.372 99 V HA 0.384 4.504 4.120 -0.000 0.000 0.261 99 V C -0.686 175.507 176.094 0.166 0.000 1.055 99 V CA -0.193 62.183 62.300 0.127 0.000 0.930 99 V CB 0.056 31.925 31.823 0.078 0.000 1.031 99 V HN 0.742 nan 8.190 nan 0.000 0.479 100 Y N 4.272 124.599 120.300 0.044 0.000 2.331 100 Y HA 0.487 5.037 4.550 -0.000 0.000 0.334 100 Y C 0.367 176.284 175.900 0.028 0.000 0.960 100 Y CA -1.068 57.054 58.100 0.035 0.000 1.130 100 Y CB 1.349 39.831 38.460 0.036 0.000 1.164 100 Y HN 0.790 nan 8.280 nan 0.000 0.458 101 D N 4.470 124.451 120.400 -0.699 0.000 2.800 101 D HA -0.170 4.470 4.640 -0.000 0.000 0.232 101 D C 0.920 177.096 176.300 -0.206 0.000 1.137 101 D CA 2.081 55.761 54.000 -0.534 0.000 0.718 101 D CB -1.185 39.219 40.800 -0.660 0.000 1.084 101 D HN 1.455 nan 8.370 nan 0.000 0.432 102 G N -1.779 106.946 108.800 -0.124 0.000 2.153 102 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.252 102 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.252 102 G C 0.217 175.109 174.900 -0.013 0.000 0.994 102 G CA 0.286 45.355 45.100 -0.052 0.000 0.698 102 G HN 1.024 nan 8.290 nan 0.000 0.521 103 V N 0.088 120.010 119.914 0.013 0.000 2.638 103 V HA 0.478 4.598 4.120 -0.000 0.000 0.306 103 V C -0.005 176.140 176.094 0.085 0.000 1.052 103 V CA -1.259 61.070 62.300 0.048 0.000 0.885 103 V CB 1.937 33.793 31.823 0.056 0.000 0.999 103 V HN 0.297 nan 8.190 nan 0.000 0.424 104 N N 3.670 122.420 118.700 0.084 0.000 2.421 104 N HA 0.056 4.796 4.740 -0.000 0.000 0.260 104 N C -0.147 175.450 175.510 0.145 0.000 1.173 104 N CA 0.249 53.369 53.050 0.116 0.000 0.960 104 N CB 0.363 38.908 38.487 0.096 0.000 1.273 104 N HN 0.835 nan 8.380 nan 0.000 0.497 105 E N 1.770 122.064 120.200 0.157 0.000 2.301 105 E HA 0.197 4.547 4.350 -0.000 0.000 0.275 105 E C -0.712 175.958 176.600 0.117 0.000 1.030 105 E CA -0.411 56.072 56.400 0.139 0.000 0.852 105 E CB 0.674 30.459 29.700 0.142 0.000 1.060 105 E HN 0.391 nan 8.360 nan 0.000 0.401 106 T N 5.299 119.894 114.554 0.068 0.000 2.738 106 T HA 0.364 4.714 4.350 -0.000 0.000 0.298 106 T C 0.008 174.677 174.700 -0.052 0.000 0.962 106 T CA -0.335 61.726 62.100 -0.064 0.000 0.972 106 T CB -0.083 68.767 68.868 -0.030 0.000 0.928 106 T HN 0.327 nan 8.240 nan 0.000 0.474 107 I N 4.423 124.927 120.570 -0.110 0.000 2.354 107 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 107 I C 0.171 176.222 176.117 -0.109 0.000 0.989 107 I CA -0.788 60.514 61.300 0.004 0.000 1.188 107 I CB 1.119 39.145 38.000 0.043 0.000 1.342 107 I HN 0.359 nan 8.210 nan 0.000 0.457 108 L N 4.133 125.223 121.223 -0.223 0.000 2.544 108 L HA 0.545 4.885 4.340 -0.000 0.000 0.256 108 L C 0.791 177.505 176.870 -0.260 0.000 1.097 108 L CA -0.771 53.798 54.840 -0.451 0.000 0.812 108 L CB 0.945 42.455 42.059 -0.915 0.000 1.440 108 L HN 0.590 nan 8.230 nan 0.000 0.496 109 T N -3.536 110.883 114.554 -0.225 0.000 2.874 109 T HA 0.176 4.526 4.350 -0.000 0.000 0.281 109 T C 0.727 175.513 174.700 0.144 0.000 0.994 109 T CA -0.416 61.693 62.100 0.016 0.000 1.015 109 T CB 0.912 69.768 68.868 -0.020 0.000 1.028 109 T HN 0.431 nan 8.240 nan 0.000 0.523 110 F N 2.622 122.717 119.950 0.241 0.000 2.065 110 F HA 0.075 4.602 4.527 -0.000 0.000 0.298 110 F C -1.023 174.927 175.800 0.249 0.000 1.112 110 F CA 1.176 59.393 58.000 0.361 0.000 1.212 110 F CB -1.443 37.908 39.000 0.586 0.000 0.975 110 F HN 0.470 nan 8.300 nan 0.000 0.476 111 P HA -0.167 nan 4.420 nan 0.000 0.216 111 P C 1.539 178.784 177.300 -0.093 0.000 1.150 111 P CA 2.362 65.462 63.100 -0.000 0.000 0.837 111 P CB -0.346 31.349 31.700 -0.008 0.000 0.786 112 A N -1.464 121.284 122.820 -0.121 0.000 1.908 112 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 112 A C 2.113 179.579 177.584 -0.197 0.000 1.181 112 A CA 1.529 53.451 52.037 -0.193 0.000 0.627 112 A CB -1.932 16.900 19.000 -0.280 0.000 0.818 112 A HN 0.174 nan 8.150 nan 0.000 0.445 113 Y N -0.023 120.204 120.300 -0.122 0.000 2.145 113 Y HA -0.179 4.372 4.550 0.000 0.000 0.286 113 Y C 2.316 178.098 175.900 -0.196 0.000 1.145 113 Y CA 1.340 59.364 58.100 -0.126 0.000 1.148 113 Y CB -0.235 38.166 38.460 -0.099 0.000 0.981 113 Y HN 0.182 nan 8.280 nan 0.000 0.507 114 L N -0.343 120.827 121.223 -0.089 0.000 2.093 114 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 114 L C 2.114 178.907 176.870 -0.129 0.000 1.085 114 L CA 1.378 56.138 54.840 -0.132 0.000 0.755 114 L CB -0.530 41.435 42.059 -0.156 0.000 0.904 114 L HN 0.304 nan 8.230 nan 0.000 0.435 115 E N 0.112 120.245 120.200 -0.111 0.000 2.077 115 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 115 E C 1.956 178.473 176.600 -0.138 0.000 0.989 115 E CA 1.107 57.447 56.400 -0.100 0.000 0.800 115 E CB -0.056 29.592 29.700 -0.087 0.000 0.746 115 E HN 0.434 nan 8.360 nan 0.000 0.452 116 N N 0.778 119.382 118.700 -0.160 0.000 2.120 116 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 116 N C 1.690 177.016 175.510 -0.307 0.000 1.024 116 N CA 1.357 54.297 53.050 -0.183 0.000 0.852 116 N CB -0.437 37.969 38.487 -0.136 0.000 1.003 116 N HN 0.146 nan 8.380 nan 0.000 0.424 117 A N 1.019 123.571 122.820 -0.447 0.000 1.877 117 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 117 A C 2.378 179.552 177.584 -0.683 0.000 1.186 117 A CA 2.032 53.566 52.037 -0.838 0.000 0.620 117 A CB -0.997 17.204 19.000 -1.331 0.000 0.822 117 A HN 0.311 nan 8.150 nan 0.000 0.443 118 A N -0.116 122.529 122.820 -0.291 0.000 1.883 118 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 118 A C 2.124 179.656 177.584 -0.086 0.000 1.186 118 A CA 2.013 54.013 52.037 -0.062 0.000 0.624 118 A CB -0.527 18.473 19.000 0.000 0.000 0.822 118 A HN 0.554 nan 8.150 nan 0.000 0.444 119 K N -0.640 119.678 120.400 -0.136 0.000 2.103 119 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 119 K C 1.978 178.498 176.600 -0.134 0.000 1.048 119 K CA 1.209 57.434 56.287 -0.105 0.000 0.930 119 K CB -0.341 32.096 32.500 -0.104 0.000 0.716 119 K HN 0.480 nan 8.250 nan 0.000 0.444 120 L N 0.262 121.324 121.223 -0.268 0.000 2.046 120 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 120 L C 1.995 178.750 176.870 -0.192 0.000 1.077 120 L CA 1.657 56.317 54.840 -0.300 0.000 0.747 120 L CB -0.212 41.547 42.059 -0.501 0.000 0.896 120 L HN 0.206 nan 8.230 nan 0.000 0.432 121 F N -0.765 119.153 119.950 -0.053 0.000 2.234 121 F HA -0.147 4.380 4.527 -0.000 0.000 0.296 121 F C 2.499 178.282 175.800 -0.028 0.000 1.089 121 F CA 0.998 58.976 58.000 -0.037 0.000 1.343 121 F CB -0.442 38.544 39.000 -0.024 0.000 1.040 121 F HN 0.023 nan 8.300 nan 0.000 0.498 122 T N 0.098 114.734 114.554 0.137 0.000 2.788 122 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 122 T C 2.242 176.966 174.700 0.041 0.000 1.044 122 T CA 1.138 63.281 62.100 0.073 0.000 1.139 122 T CB -0.448 68.445 68.868 0.042 0.000 0.867 122 T HN 0.312 nan 8.240 nan 0.000 0.454 123 A N 1.303 124.137 122.820 0.022 0.000 1.978 123 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 123 A C 2.084 179.681 177.584 0.022 0.000 1.170 123 A CA 1.482 53.524 52.037 0.009 0.000 0.636 123 A CB -0.331 18.661 19.000 -0.013 0.000 0.810 123 A HN 0.325 nan 8.150 nan 0.000 0.448 124 K N -1.320 119.108 120.400 0.047 0.000 2.458 124 K HA 0.290 4.610 4.320 -0.000 0.000 0.194 124 K C 1.024 177.644 176.600 0.033 0.000 1.024 124 K CA 0.710 57.025 56.287 0.046 0.000 1.108 124 K CB -0.053 32.490 32.500 0.073 0.000 0.846 124 K HN 0.660 nan 8.250 nan 0.000 0.518 125 G N -0.322 108.494 108.800 0.027 0.000 2.159 125 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.256 125 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.256 125 G C 0.229 175.121 174.900 -0.014 0.000 0.977 125 G CA 0.133 45.236 45.100 0.005 0.000 0.652 125 G HN 0.489 nan 8.290 nan 0.000 0.531 126 A N -0.048 122.776 122.820 0.007 0.000 2.322 126 A HA 0.674 4.994 4.320 -0.000 0.000 0.269 126 A C 0.521 178.081 177.584 -0.040 0.000 1.094 126 A CA -0.112 51.906 52.037 -0.031 0.000 0.807 126 A CB 0.486 19.480 19.000 -0.010 0.000 1.047 126 A HN 0.382 nan 8.150 nan 0.000 0.487 127 K N 1.553 121.868 120.400 -0.141 0.000 2.262 127 K HA 0.434 4.754 4.320 -0.000 0.000 0.282 127 K C -1.123 175.514 176.600 0.062 0.000 1.066 127 K CA -0.397 55.832 56.287 -0.098 0.000 0.901 127 K CB 1.333 33.636 32.500 -0.328 0.000 1.089 127 K HN 0.364 nan 8.250 nan 0.000 0.476 128 V N 5.211 125.197 119.914 0.120 0.000 2.439 128 V HA 0.370 4.490 4.120 -0.000 0.000 0.282 128 V C 0.133 176.348 176.094 0.202 0.000 1.039 128 V CA -0.659 61.748 62.300 0.177 0.000 0.913 128 V CB 0.954 32.903 31.823 0.209 0.000 0.983 128 V HN 0.637 nan 8.190 nan 0.000 0.460 129 I N 5.781 126.488 120.570 0.228 0.000 2.439 129 I HA 0.390 4.560 4.170 -0.000 0.000 0.283 129 I C -0.599 175.675 176.117 0.263 0.000 1.023 129 I CA -0.308 61.136 61.300 0.240 0.000 1.100 129 I CB 1.557 39.712 38.000 0.257 0.000 1.238 129 I HN 0.345 nan 8.210 nan 0.000 0.445 130 L N 4.878 126.273 121.223 0.287 0.000 2.292 130 L HA 0.476 4.816 4.340 -0.000 0.000 0.284 130 L C 0.294 177.398 176.870 0.389 0.000 1.065 130 L CA -0.154 54.889 54.840 0.338 0.000 0.806 130 L CB 1.577 43.843 42.059 0.345 0.000 1.175 130 L HN 0.548 nan 8.230 nan 0.000 0.431 131 S N 1.403 117.330 115.700 0.378 0.000 2.513 131 S HA 0.506 4.976 4.470 -0.000 0.000 0.299 131 S C -0.216 174.646 174.600 0.436 0.000 1.087 131 S CA -0.726 57.685 58.200 0.350 0.000 1.012 131 S CB 1.598 65.029 63.200 0.386 0.000 1.044 131 S HN 0.667 nan 8.310 nan 0.000 0.485 132 S N 3.726 119.691 115.700 0.441 0.000 2.576 132 S HA 0.275 4.745 4.470 -0.000 0.000 0.276 132 S C 0.228 175.064 174.600 0.394 0.000 1.339 132 S CA -0.691 57.794 58.200 0.475 0.000 1.039 132 S CB 0.151 63.647 63.200 0.492 0.000 0.902 132 S HN 0.879 nan 8.310 nan 0.000 0.516 133 Q N 1.132 121.135 119.800 0.339 0.000 2.474 133 Q HA 0.313 4.653 4.340 -0.000 0.000 0.256 133 Q C 0.200 176.359 176.000 0.264 0.000 1.048 133 Q CA -0.422 55.539 55.803 0.262 0.000 0.922 133 Q CB -0.234 28.553 28.738 0.082 0.000 1.288 133 Q HN 0.769 nan 8.270 nan 0.000 0.484 134 T N -0.986 113.670 114.554 0.171 0.000 2.868 134 T HA 0.488 4.838 4.350 -0.000 0.000 0.292 134 T C -2.187 172.561 174.700 0.081 0.000 1.028 134 T CA -1.651 60.430 62.100 -0.032 0.000 1.059 134 T CB 0.911 69.738 68.868 -0.068 0.000 0.991 134 T HN 0.594 nan 8.240 nan 0.000 0.531 135 P HA 0.308 nan 4.420 nan 0.000 0.281 135 P C -0.613 176.676 177.300 -0.018 0.000 1.249 135 P CA -0.738 62.057 63.100 -0.509 0.000 0.810 135 P CB 0.772 31.680 31.700 -1.319 0.000 1.008 136 N N 0.958 119.645 118.700 -0.023 0.000 2.467 136 N HA 0.041 4.781 4.740 -0.000 0.000 0.262 136 N C 0.465 175.758 175.510 -0.361 0.000 1.234 136 N CA -0.238 52.700 53.050 -0.187 0.000 0.952 136 N CB -0.128 38.108 38.487 -0.418 0.000 1.158 136 N HN 0.489 nan 8.380 nan 0.000 0.463 137 N N 2.163 120.371 118.700 -0.820 0.000 2.291 137 N HA -0.091 4.649 4.740 -0.000 0.000 0.281 137 N C -1.415 173.856 175.510 -0.398 0.000 1.388 137 N CA -0.939 51.576 53.050 -0.891 0.000 0.920 137 N CB 0.753 38.505 38.487 -1.225 0.000 1.276 137 N HN 0.355 nan 8.380 nan 0.000 0.493 138 P HA -0.077 nan 4.420 nan 0.000 0.231 138 P C 0.025 177.062 177.300 -0.438 0.000 1.168 138 P CA 0.900 63.730 63.100 -0.450 0.000 0.779 138 P CB -0.003 31.310 31.700 -0.645 0.000 0.844 139 W N 0.714 121.913 121.300 -0.167 0.000 3.325 139 W HA 0.257 4.917 4.660 0.000 0.000 0.370 139 W C 2.029 178.491 176.519 -0.094 0.000 1.169 139 W CA -0.341 56.961 57.345 -0.072 0.000 1.874 139 W CB -0.048 29.397 29.460 -0.024 0.000 1.076 139 W HN 0.054 nan 8.180 nan 0.000 0.684 140 E N 0.355 120.572 120.200 0.029 0.000 2.077 140 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 140 E C 2.015 178.634 176.600 0.031 0.000 0.989 140 E CA 1.873 58.275 56.400 0.004 0.000 0.800 140 E CB 0.057 29.732 29.700 -0.040 0.000 0.746 140 E HN 0.165 nan 8.360 nan 0.000 0.452 141 T N -3.240 111.324 114.554 0.018 0.000 3.219 141 T HA 0.307 4.656 4.350 -0.000 0.000 0.249 141 T C 1.306 176.047 174.700 0.069 0.000 1.099 141 T CA 0.466 62.580 62.100 0.023 0.000 0.988 141 T CB 0.440 69.300 68.868 -0.013 0.000 0.999 141 T HN 0.361 nan 8.240 nan 0.000 0.550 142 G N 0.286 109.171 108.800 0.143 0.000 2.267 142 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 142 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 142 G C 0.232 175.327 174.900 0.326 0.000 0.998 142 G CA 0.338 45.560 45.100 0.203 0.000 0.620 142 G HN 0.970 nan 8.290 nan 0.000 0.529 143 T N -0.406 114.268 114.554 0.201 0.000 2.887 143 T HA 0.583 4.933 4.350 -0.000 0.000 0.288 143 T C -0.597 173.957 174.700 -0.243 0.000 1.021 143 T CA -0.548 61.612 62.100 0.099 0.000 1.000 143 T CB 1.048 69.939 68.868 0.038 0.000 1.034 143 T HN 0.765 nan 8.240 nan 0.000 0.467 144 F N 5.473 124.919 119.950 -0.840 0.000 2.506 144 F HA 0.537 5.064 4.527 -0.000 0.000 0.371 144 F C -0.614 174.878 175.800 -0.514 0.000 1.078 144 F CA -0.042 57.277 58.000 -1.135 0.000 1.195 144 F CB 0.347 38.496 39.000 -1.419 0.000 1.099 144 F HN 0.250 nan 8.300 nan 0.000 0.548 145 V N 6.643 125.911 119.914 -1.077 0.000 2.444 145 V HA 0.246 4.366 4.120 -0.000 0.000 0.294 145 V C -0.490 175.131 176.094 -0.790 0.000 1.022 145 V CA -1.024 60.873 62.300 -0.672 0.000 0.850 145 V CB 1.583 33.187 31.823 -0.366 0.000 0.992 145 V HN 0.716 nan 8.190 nan 0.000 0.426 146 N N 3.581 122.020 118.700 -0.436 0.000 2.609 146 N HA 0.276 5.016 4.740 -0.000 0.000 0.234 146 N C -0.480 175.035 175.510 0.007 0.000 1.001 146 N CA -0.113 52.850 53.050 -0.144 0.000 0.926 146 N CB 1.470 40.020 38.487 0.105 0.000 1.130 146 N HN 0.757 nan 8.380 nan 0.000 0.510 147 S N 3.512 119.260 115.700 0.081 0.000 2.524 147 S HA 0.447 4.917 4.470 -0.000 0.000 0.227 147 S C -2.591 171.984 174.600 -0.042 0.000 1.304 147 S CA -1.067 57.135 58.200 0.004 0.000 1.185 147 S CB 1.407 64.575 63.200 -0.053 0.000 1.104 147 S HN 0.352 nan 8.310 nan 0.000 0.475 148 P HA 0.207 nan 4.420 nan 0.000 0.270 148 P C 0.396 177.272 177.300 -0.707 0.000 1.223 148 P CA 0.019 62.437 63.100 -1.136 0.000 0.785 148 P CB 0.585 31.604 31.700 -1.136 0.000 0.923 149 T N -1.743 112.356 114.554 -0.759 0.000 2.881 149 T HA 0.269 4.619 4.350 -0.000 0.000 0.278 149 T C 1.482 175.805 174.700 -0.627 0.000 0.982 149 T CA -0.783 61.016 62.100 -0.501 0.000 0.989 149 T CB 0.874 69.563 68.868 -0.297 0.000 1.058 149 T HN 0.483 nan 8.240 nan 0.000 0.529 150 R N -0.202 119.810 120.500 -0.813 0.000 2.189 150 R HA 0.009 4.349 4.340 -0.000 0.000 0.223 150 R C 1.567 177.024 176.300 -1.405 0.000 1.092 150 R CA 1.254 56.694 56.100 -1.100 0.000 0.989 150 R CB -0.880 28.655 30.300 -1.275 0.000 0.876 150 R HN 0.631 nan 8.270 nan 0.000 0.457 151 F N 1.029 120.464 119.950 -0.857 0.000 2.604 151 F HA -0.029 4.498 4.527 0.000 0.000 0.298 151 F C 2.129 177.737 175.800 -0.319 0.000 1.131 151 F CA 0.286 57.824 58.000 -0.770 0.000 1.457 151 F CB 0.046 38.551 39.000 -0.825 0.000 1.095 151 F HN -0.191 nan 8.300 nan 0.000 0.574 152 V N -0.104 119.689 119.914 -0.202 0.000 2.323 152 V HA -0.243 3.877 4.120 -0.000 0.000 0.244 152 V C 2.336 178.444 176.094 0.024 0.000 1.041 152 V CA 1.988 64.249 62.300 -0.065 0.000 1.025 152 V CB -0.435 31.180 31.823 -0.346 0.000 0.656 152 V HN 0.318 nan 8.190 nan 0.000 0.451 153 E N -0.723 119.432 120.200 -0.076 0.000 2.072 153 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 153 E C 2.252 178.961 176.600 0.181 0.000 0.985 153 E CA 1.183 57.592 56.400 0.016 0.000 0.801 153 E CB -0.098 29.604 29.700 0.003 0.000 0.750 153 E HN 0.635 nan 8.360 nan 0.000 0.452 154 Y N 0.157 120.469 120.300 0.020 0.000 2.256 154 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 154 Y C 2.222 178.297 175.900 0.292 0.000 1.155 154 Y CA 0.863 59.072 58.100 0.181 0.000 1.203 154 Y CB -1.032 37.625 38.460 0.329 0.000 0.980 154 Y HN 0.154 nan 8.280 nan 0.000 0.530 155 A N -0.284 122.830 122.820 0.489 0.000 1.929 155 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 155 A C 2.273 179.860 177.584 0.005 0.000 1.176 155 A CA 1.431 53.715 52.037 0.412 0.000 0.628 155 A CB -0.592 18.751 19.000 0.572 0.000 0.816 155 A HN 0.465 nan 8.150 nan 0.000 0.444 156 E N -0.324 119.641 120.200 -0.391 0.000 2.072 156 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 156 E C 1.928 178.336 176.600 -0.319 0.000 0.985 156 E CA 0.961 56.815 56.400 -0.910 0.000 0.801 156 E CB -0.144 29.048 29.700 -0.846 0.000 0.750 156 E HN 0.447 nan 8.360 nan 0.000 0.452 157 L N 0.734 121.881 121.223 -0.125 0.000 2.046 157 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 157 L C 2.300 179.151 176.870 -0.033 0.000 1.077 157 L CA 2.031 56.837 54.840 -0.058 0.000 0.747 157 L CB -1.124 40.919 42.059 -0.027 0.000 0.896 157 L HN 0.231 nan 8.230 nan 0.000 0.432 158 A N -0.165 122.661 122.820 0.011 0.000 1.930 158 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 158 A C 2.485 180.080 177.584 0.018 0.000 1.175 158 A CA 1.661 53.708 52.037 0.016 0.000 0.627 158 A CB -0.714 18.314 19.000 0.046 0.000 0.815 158 A HN 0.556 nan 8.150 nan 0.000 0.443 159 A N -0.062 122.776 122.820 0.030 0.000 1.877 159 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 159 A C 1.913 179.521 177.584 0.040 0.000 1.186 159 A CA 1.683 53.762 52.037 0.069 0.000 0.620 159 A CB -0.579 18.501 19.000 0.132 0.000 0.822 159 A HN 0.628 nan 8.150 nan 0.000 0.443 160 E N -0.404 119.799 120.200 0.004 0.000 2.023 160 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 160 E C 2.016 178.616 176.600 0.001 0.000 1.003 160 E CA 1.514 57.916 56.400 0.003 0.000 0.809 160 E CB -0.387 29.303 29.700 -0.017 0.000 0.755 160 E HN 0.355 nan 8.360 nan 0.000 0.449 161 V N 1.223 121.130 119.914 -0.012 0.000 2.332 161 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 161 V C 2.202 178.288 176.094 -0.013 0.000 1.055 161 V CA 1.989 64.278 62.300 -0.019 0.000 1.038 161 V CB -0.621 31.182 31.823 -0.033 0.000 0.651 161 V HN 0.357 nan 8.190 nan 0.000 0.450 162 A N -0.866 121.951 122.820 -0.005 0.000 2.169 162 A HA 0.364 4.684 4.320 -0.000 0.000 0.212 162 A C 1.901 179.494 177.584 0.015 0.000 1.153 162 A CA 1.005 53.041 52.037 -0.002 0.000 0.756 162 A CB -0.472 18.528 19.000 0.001 0.000 0.813 162 A HN 1.344 nan 8.150 nan 0.000 0.471 163 G N -0.655 108.159 108.800 0.024 0.000 2.225 163 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.264 163 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.264 163 G C 0.267 175.198 174.900 0.052 0.000 1.060 163 G CA 0.726 45.846 45.100 0.033 0.000 0.833 163 G HN 1.689 nan 8.290 nan 0.000 0.498 164 V N -4.408 115.550 119.914 0.074 0.000 3.229 164 V HA 0.898 5.018 4.120 -0.000 0.000 0.310 164 V C 0.399 176.571 176.094 0.131 0.000 1.206 164 V CA -1.406 60.954 62.300 0.101 0.000 1.051 164 V CB 1.543 33.436 31.823 0.117 0.000 1.183 164 V HN 0.279 nan 8.190 nan 0.000 0.466 165 E N 0.129 120.420 120.200 0.152 0.000 2.343 165 E HA 0.424 4.774 4.350 -0.000 0.000 0.269 165 E C -1.746 175.002 176.600 0.247 0.000 1.047 165 E CA -0.253 56.249 56.400 0.170 0.000 0.874 165 E CB 1.517 31.299 29.700 0.138 0.000 1.033 165 E HN 0.692 nan 8.360 nan 0.000 0.409 166 Y N 1.237 121.595 120.300 0.097 0.000 2.425 166 Y HA 0.434 4.984 4.550 -0.000 0.000 0.344 166 Y C -1.543 174.414 175.900 0.095 0.000 0.969 166 Y CA -0.869 57.302 58.100 0.118 0.000 1.052 166 Y CB 1.230 39.762 38.460 0.120 0.000 1.215 166 Y HN 0.239 nan 8.280 nan 0.000 0.451 167 V N 5.521 125.068 119.914 -0.612 0.000 2.483 167 V HA 0.202 4.322 4.120 -0.000 0.000 0.297 167 V C -0.840 174.789 176.094 -0.775 0.000 1.027 167 V CA -0.929 61.029 62.300 -0.570 0.000 0.855 167 V CB 1.618 33.235 31.823 -0.344 0.000 0.995 167 V HN 0.752 nan 8.190 nan 0.000 0.424 168 D N 2.493 122.572 120.400 -0.535 0.000 2.551 168 D HA 0.065 4.705 4.640 -0.000 0.000 0.223 168 D C 1.208 177.630 176.300 0.202 0.000 1.144 168 D CA 0.344 54.277 54.000 -0.112 0.000 1.025 168 D CB -0.039 40.854 40.800 0.154 0.000 1.085 168 D HN 0.725 nan 8.370 nan 0.000 0.506 169 H N 2.731 121.836 119.070 0.059 0.000 2.423 169 H HA -0.128 4.428 4.556 -0.000 0.000 0.297 169 H C 1.716 177.101 175.328 0.095 0.000 1.075 169 H CA 0.605 56.692 56.048 0.064 0.000 1.342 169 H CB 0.232 30.021 29.762 0.044 0.000 1.395 169 H HN 0.557 nan 8.280 nan 0.000 0.530 170 W N 1.685 123.023 121.300 0.064 0.000 2.315 170 W HA -0.221 4.439 4.660 0.000 0.000 0.323 170 W C 2.104 178.617 176.519 -0.010 0.000 1.233 170 W CA 1.914 59.248 57.345 -0.018 0.000 1.267 170 W CB -0.716 28.762 29.460 0.029 0.000 1.160 170 W HN 0.153 nan 8.180 nan 0.000 0.474 171 S N 0.180 116.091 115.700 0.352 0.000 2.383 171 S HA -0.252 4.218 4.470 -0.000 0.000 0.229 171 S C 1.538 176.074 174.600 -0.106 0.000 1.030 171 S CA 1.879 60.167 58.200 0.148 0.000 1.002 171 S CB -1.001 62.264 63.200 0.109 0.000 0.829 171 S HN 0.335 nan 8.310 nan 0.000 0.467 172 Y N 0.940 121.221 120.300 -0.033 0.000 2.373 172 Y HA -0.031 4.518 4.550 -0.000 0.000 0.293 172 Y C 2.348 178.140 175.900 -0.181 0.000 1.129 172 Y CA 0.456 58.505 58.100 -0.086 0.000 1.226 172 Y CB -0.287 38.123 38.460 -0.083 0.000 1.000 172 Y HN 0.066 nan 8.280 nan 0.000 0.549 173 V N -0.556 119.253 119.914 -0.175 0.000 2.346 173 V HA -0.222 3.898 4.120 -0.000 0.000 0.244 173 V C 1.797 177.573 176.094 -0.530 0.000 1.037 173 V CA 1.884 63.894 62.300 -0.482 0.000 1.029 173 V CB -0.438 30.966 31.823 -0.699 0.000 0.663 173 V HN 0.238 nan 8.190 nan 0.000 0.454 174 D N -0.151 120.012 120.400 -0.395 0.000 2.149 174 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 174 D C 2.440 178.774 176.300 0.057 0.000 0.990 174 D CA 1.662 55.609 54.000 -0.088 0.000 0.839 174 D CB -0.204 40.516 40.800 -0.133 0.000 0.948 174 D HN 0.347 nan 8.370 nan 0.000 0.460 175 S N -0.046 115.617 115.700 -0.062 0.000 2.359 175 S HA -0.179 4.291 4.470 -0.000 0.000 0.223 175 S C 2.133 176.714 174.600 -0.032 0.000 1.039 175 S CA 1.755 59.910 58.200 -0.074 0.000 1.042 175 S CB -0.392 62.728 63.200 -0.133 0.000 0.915 175 S HN 0.451 nan 8.310 nan 0.000 0.439 176 I N -2.368 118.199 120.570 -0.006 0.000 2.617 176 I HA 0.018 4.188 4.170 -0.000 0.000 0.256 176 I C 1.966 178.220 176.117 0.229 0.000 1.167 176 I CA 0.934 62.274 61.300 0.066 0.000 1.469 176 I CB -0.720 37.306 38.000 0.043 0.000 1.098 176 I HN 0.187 nan 8.210 nan 0.000 0.436 177 Y N 2.106 122.496 120.300 0.150 0.000 2.224 177 Y HA -0.187 4.363 4.550 -0.000 0.000 0.289 177 Y C 2.734 178.889 175.900 0.424 0.000 1.146 177 Y CA 1.486 59.780 58.100 0.324 0.000 1.182 177 Y CB -0.660 38.031 38.460 0.386 0.000 0.983 177 Y HN 0.421 nan 8.280 nan 0.000 0.524 178 E N -0.769 119.566 120.200 0.225 0.000 2.106 178 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 178 E C 1.831 178.488 176.600 0.095 0.000 0.984 178 E CA 1.655 57.938 56.400 -0.194 0.000 0.806 178 E CB 0.107 29.278 29.700 -0.881 0.000 0.750 178 E HN 0.334 nan 8.360 nan 0.000 0.458 179 T N 1.404 115.995 114.554 0.062 0.000 2.777 179 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 179 T C 1.831 176.564 174.700 0.054 0.000 1.040 179 T CA 0.960 63.088 62.100 0.047 0.000 1.141 179 T CB -0.134 68.756 68.868 0.036 0.000 0.868 179 T HN 0.169 nan 8.240 nan 0.000 0.444 180 L N 0.548 121.828 121.223 0.094 0.000 2.275 180 L HA 0.152 4.492 4.340 -0.000 0.000 0.215 180 L C 1.535 178.296 176.870 -0.181 0.000 1.119 180 L CA 0.378 55.224 54.840 0.009 0.000 0.790 180 L CB -1.232 40.886 42.059 0.099 0.000 0.919 180 L HN 0.513 nan 8.230 nan 0.000 0.443 181 G N 0.152 108.784 108.800 -0.280 0.000 2.781 181 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.683 181 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.683 181 G C 0.176 174.156 174.900 -1.535 0.000 1.390 181 G CA 0.085 44.673 45.100 -0.854 0.000 0.850 181 G HN 0.254 nan 8.290 nan 0.000 0.557 182 N N 0.215 117.820 118.700 -1.824 0.000 2.007 182 N HA -0.027 4.713 4.740 -0.000 0.000 0.197 182 N C 2.849 178.017 175.510 -0.569 0.000 1.050 182 N CA 3.860 56.233 53.050 -1.128 0.000 0.856 182 N CB -0.509 37.664 38.487 -0.523 0.000 1.050 182 N HN 1.562 nan 8.380 nan 0.000 0.423 183 A N -0.745 121.825 122.820 -0.416 0.000 1.873 183 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 183 A C 2.385 179.782 177.584 -0.311 0.000 1.193 183 A CA 2.633 54.504 52.037 -0.278 0.000 0.629 183 A CB -1.530 17.343 19.000 -0.211 0.000 0.826 183 A HN 0.532 nan 8.150 nan 0.000 0.447 184 T N -0.333 113.996 114.554 -0.376 0.000 2.643 184 T HA -0.130 4.220 4.350 -0.000 0.000 0.264 184 T C 1.903 176.173 174.700 -0.717 0.000 1.045 184 T CA 1.729 63.560 62.100 -0.449 0.000 1.155 184 T CB -0.653 68.001 68.868 -0.357 0.000 0.863 184 T HN 0.155 nan 8.240 nan 0.000 0.420 185 V N 2.735 122.278 119.914 -0.618 0.000 2.332 185 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 185 V C 2.437 178.375 176.094 -0.259 0.000 1.055 185 V CA 1.470 63.449 62.300 -0.536 0.000 1.038 185 V CB -0.671 31.017 31.823 -0.224 0.000 0.651 185 V HN 0.495 nan 8.190 nan 0.000 0.450 186 N N 0.739 119.338 118.700 -0.168 0.000 2.364 186 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 186 N C 2.048 177.567 175.510 0.015 0.000 1.022 186 N CA 1.723 54.779 53.050 0.011 0.000 0.883 186 N CB -0.155 38.318 38.487 -0.023 0.000 0.965 186 N HN 0.683 nan 8.380 nan 0.000 0.438 187 S N -0.666 114.946 115.700 -0.147 0.000 2.522 187 S HA -0.012 4.458 4.470 -0.000 0.000 0.227 187 S C 1.667 176.273 174.600 0.009 0.000 0.986 187 S CA 0.124 58.272 58.200 -0.088 0.000 0.929 187 S CB -0.544 62.569 63.200 -0.145 0.000 0.769 187 S HN 0.419 nan 8.310 nan 0.000 0.529 188 Y N 0.073 120.321 120.300 -0.086 0.000 2.516 188 Y HA 0.262 4.812 4.550 -0.000 0.000 0.291 188 Y C 0.044 175.634 175.900 -0.516 0.000 1.131 188 Y CA -0.247 57.667 58.100 -0.310 0.000 1.281 188 Y CB 0.117 38.304 38.460 -0.455 0.000 1.013 188 Y HN 0.262 nan 8.280 nan 0.000 0.554 189 F N 0.031 120.066 119.950 0.141 0.000 2.453 189 F HA 0.323 4.850 4.527 -0.000 0.000 0.358 189 F C -2.035 173.812 175.800 0.079 0.000 1.129 189 F CA -2.472 55.595 58.000 0.111 0.000 1.200 189 F CB 0.746 39.802 39.000 0.095 0.000 1.431 189 F HN -0.122 nan 8.300 nan 0.000 0.503 190 P HA -0.174 nan 4.420 nan 0.000 0.210 190 P C 1.674 179.048 177.300 0.124 0.000 1.191 190 P CA 1.324 64.496 63.100 0.120 0.000 0.917 190 P CB 0.225 31.974 31.700 0.081 0.000 0.778 191 I N -1.208 119.442 120.570 0.133 0.000 2.141 191 I HA 0.006 4.176 4.170 -0.000 0.000 0.236 191 I C 0.732 176.928 176.117 0.132 0.000 1.071 191 I CA 0.919 62.289 61.300 0.117 0.000 1.345 191 I CB -1.910 36.153 38.000 0.105 0.000 1.066 191 I HN 0.031 nan 8.210 nan 0.000 0.406 192 D N -0.840 119.684 120.400 0.206 0.000 2.714 192 D HA 0.185 4.825 4.640 -0.000 0.000 0.278 192 D C 0.573 177.042 176.300 0.281 0.000 1.102 192 D CA -0.388 53.716 54.000 0.174 0.000 1.108 192 D CB -0.026 40.887 40.800 0.188 0.000 1.444 192 D HN 0.527 nan 8.370 nan 0.000 0.568 193 H N -3.002 116.090 119.070 0.037 0.000 2.533 193 H HA 0.308 4.864 4.556 -0.000 0.000 0.271 193 H C -0.048 175.185 175.328 -0.157 0.000 1.000 193 H CA -0.213 55.719 56.048 -0.193 0.000 1.149 193 H CB 0.067 29.685 29.762 -0.240 0.000 1.375 193 H HN 0.244 nan 8.280 nan 0.000 0.582 194 T N -0.935 113.771 114.554 0.253 0.000 3.138 194 T HA 0.027 4.377 4.350 -0.000 0.000 0.245 194 T C 0.025 174.755 174.700 0.050 0.000 0.982 194 T CA -0.088 62.004 62.100 -0.014 0.000 1.134 194 T CB -0.050 68.586 68.868 -0.388 0.000 1.032 194 T HN 0.461 nan 8.240 nan 0.000 0.442 195 H N 3.019 122.242 119.070 0.254 0.000 2.864 195 H HA 0.378 4.934 4.556 0.000 0.000 0.281 195 H C 0.533 175.906 175.328 0.075 0.000 1.093 195 H CA -0.312 55.819 56.048 0.137 0.000 1.453 195 H CB 0.274 30.093 29.762 0.096 0.000 1.462 195 H HN 0.228 nan 8.280 nan 0.000 0.480 196 T N 0.781 115.349 114.554 0.023 0.000 2.910 196 T HA 0.257 4.607 4.350 -0.000 0.000 0.293 196 T C 0.753 175.388 174.700 -0.108 0.000 1.015 196 T CA -1.073 60.880 62.100 -0.245 0.000 1.094 196 T CB 1.161 69.868 68.868 -0.269 0.000 0.968 196 T HN 0.606 nan 8.240 nan 0.000 0.521 197 S N 2.084 117.700 115.700 -0.139 0.000 2.600 197 S HA 0.268 4.738 4.470 -0.000 0.000 0.265 197 S C -1.763 172.792 174.600 -0.076 0.000 1.325 197 S CA -1.192 56.979 58.200 -0.048 0.000 1.002 197 S CB 0.339 63.539 63.200 -0.000 0.000 0.921 197 S HN 0.490 nan 8.310 nan 0.000 0.554 198 P HA -0.126 nan 4.420 nan 0.000 0.216 198 P C 1.648 178.822 177.300 -0.209 0.000 1.153 198 P CA 2.157 65.252 63.100 -0.008 0.000 0.858 198 P CB -0.289 31.462 31.700 0.086 0.000 0.789 199 A N -0.425 122.306 122.820 -0.150 0.000 1.908 199 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 199 A C 2.480 179.763 177.584 -0.502 0.000 1.181 199 A CA 2.190 54.105 52.037 -0.204 0.000 0.627 199 A CB -1.848 17.157 19.000 0.007 0.000 0.818 199 A HN 0.300 nan 8.150 nan 0.000 0.445 200 G N -0.803 107.608 108.800 -0.647 0.000 2.394 200 G HA2 0.083 4.043 3.960 -0.000 0.000 0.215 200 G HA3 0.083 4.043 3.960 -0.000 0.000 0.215 200 G C 1.727 176.295 174.900 -0.553 0.000 1.165 200 G CA 1.227 45.696 45.100 -1.052 0.000 0.784 200 G HN 0.795 nan 8.290 nan 0.000 0.535 201 A N 0.810 123.408 122.820 -0.370 0.000 1.940 201 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 201 A C 2.129 179.509 177.584 -0.341 0.000 1.176 201 A CA 2.085 54.003 52.037 -0.197 0.000 0.631 201 A CB -0.431 18.566 19.000 -0.006 0.000 0.814 201 A HN 0.514 nan 8.150 nan 0.000 0.446 202 E N -0.141 119.630 120.200 -0.715 0.000 2.051 202 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 202 E C 1.880 178.321 176.600 -0.265 0.000 0.991 202 E CA 1.526 57.556 56.400 -0.617 0.000 0.799 202 E CB -0.171 29.178 29.700 -0.586 0.000 0.748 202 E HN 0.303 nan 8.360 nan 0.000 0.449 203 V N 0.869 120.605 119.914 -0.296 0.000 2.332 203 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 203 V C 2.499 178.479 176.094 -0.191 0.000 1.055 203 V CA 1.558 63.735 62.300 -0.206 0.000 1.038 203 V CB -0.328 31.357 31.823 -0.230 0.000 0.651 203 V HN 0.232 nan 8.190 nan 0.000 0.450 204 V N 0.141 119.929 119.914 -0.211 0.000 2.407 204 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 204 V C 2.629 178.636 176.094 -0.145 0.000 1.055 204 V CA 1.926 64.095 62.300 -0.218 0.000 1.049 204 V CB -1.041 30.661 31.823 -0.200 0.000 0.662 204 V HN 0.572 nan 8.190 nan 0.000 0.455 205 A N -0.431 122.373 122.820 -0.027 0.000 1.873 205 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 205 A C 2.203 179.718 177.584 -0.115 0.000 1.186 205 A CA 1.418 53.502 52.037 0.078 0.000 0.616 205 A CB -0.384 18.800 19.000 0.306 0.000 0.823 205 A HN 0.520 nan 8.150 nan 0.000 0.442 206 E N 0.133 120.231 120.200 -0.170 0.000 2.118 206 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 206 E C 2.306 178.700 176.600 -0.343 0.000 0.992 206 E CA 1.198 57.411 56.400 -0.312 0.000 0.804 206 E CB -0.519 29.086 29.700 -0.158 0.000 0.741 206 E HN 0.590 nan 8.360 nan 0.000 0.458 207 A N 1.011 123.703 122.820 -0.213 0.000 1.933 207 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 207 A C 2.035 179.457 177.584 -0.270 0.000 1.175 207 A CA 1.223 53.164 52.037 -0.160 0.000 0.628 207 A CB -0.755 18.187 19.000 -0.096 0.000 0.814 207 A HN 0.270 nan 8.150 nan 0.000 0.444 208 F N 0.579 120.190 119.950 -0.565 0.000 2.102 208 F HA -0.104 4.423 4.527 0.000 0.000 0.298 208 F C 1.891 177.290 175.800 -0.668 0.000 1.105 208 F CA 1.686 59.169 58.000 -0.862 0.000 1.239 208 F CB -0.297 37.943 39.000 -1.267 0.000 0.991 208 F HN 0.130 nan 8.300 nan 0.000 0.474 209 L N 0.027 120.866 121.223 -0.640 0.000 2.131 209 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 209 L C 2.361 178.738 176.870 -0.821 0.000 1.092 209 L CA 1.382 55.715 54.840 -0.846 0.000 0.759 209 L CB -0.683 40.617 42.059 -1.266 0.000 0.903 209 L HN 0.091 nan 8.230 nan 0.000 0.435 210 K N 0.736 120.712 120.400 -0.706 0.000 2.097 210 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 210 K C 2.036 178.222 176.600 -0.690 0.000 1.050 210 K CA 1.413 57.428 56.287 -0.452 0.000 0.938 210 K CB -0.235 32.119 32.500 -0.243 0.000 0.718 210 K HN 0.192 nan 8.250 nan 0.000 0.442 211 A N 0.091 122.262 122.820 -1.082 0.000 1.873 211 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 211 A C 2.293 179.391 177.584 -0.811 0.000 1.186 211 A CA 1.715 52.890 52.037 -1.436 0.000 0.616 211 A CB -0.829 17.410 19.000 -1.269 0.000 0.823 211 A HN 0.101 nan 8.150 nan 0.000 0.442 212 V N -0.258 119.184 119.914 -0.786 0.000 2.231 212 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 212 V C 2.604 178.494 176.094 -0.341 0.000 1.054 212 V CA 2.233 64.192 62.300 -0.569 0.000 1.015 212 V CB -0.920 30.540 31.823 -0.606 0.000 0.638 212 V HN 0.377 nan 8.190 nan 0.000 0.444 213 V N -0.944 118.795 119.914 -0.290 0.000 2.255 213 V HA -0.326 3.793 4.120 -0.000 0.000 0.247 213 V C 2.526 178.547 176.094 -0.121 0.000 1.051 213 V CA 2.450 64.667 62.300 -0.139 0.000 1.018 213 V CB -0.805 30.995 31.823 -0.038 0.000 0.641 213 V HN 0.674 nan 8.190 nan 0.000 0.445 214 c N 0.470 118.972 118.600 -0.163 0.000 2.425 214 c HA -0.119 4.451 4.570 -0.000 0.000 0.277 214 c C 2.975 177.037 174.090 -0.046 0.000 1.280 214 c CA 1.670 57.956 56.329 -0.072 0.000 1.744 214 c CB -1.307 41.199 42.510 -0.006 0.000 1.989 214 c HN 0.792 nan 8.230 nan 0.000 0.491 215 T N -2.815 111.674 114.554 -0.109 0.000 3.065 215 T HA 0.319 4.669 4.350 -0.000 0.000 0.252 215 T C 1.432 176.104 174.700 -0.046 0.000 1.099 215 T CA 1.205 63.272 62.100 -0.054 0.000 1.063 215 T CB -0.071 68.750 68.868 -0.077 0.000 0.948 215 T HN 0.973 nan 8.240 nan 0.000 0.506 216 G N 1.432 110.190 108.800 -0.071 0.000 2.149 216 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.235 216 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.235 216 G C 0.065 174.942 174.900 -0.038 0.000 1.018 216 G CA 0.030 45.105 45.100 -0.042 0.000 0.728 216 G HN 0.699 nan 8.290 nan 0.000 0.508 217 T N 1.188 115.694 114.554 -0.080 0.000 2.934 217 T HA 0.353 4.703 4.350 -0.000 0.000 0.306 217 T C 2.029 176.720 174.700 -0.015 0.000 1.042 217 T CA 0.775 62.841 62.100 -0.057 0.000 1.145 217 T CB 1.187 69.972 68.868 -0.139 0.000 0.982 217 T HN 1.217 nan 8.240 nan 0.000 0.544 218 S N 3.014 118.752 115.700 0.064 0.000 2.423 218 S HA -0.181 4.289 4.470 -0.000 0.000 0.238 218 S C 1.897 176.573 174.600 0.127 0.000 1.028 218 S CA 0.980 59.263 58.200 0.138 0.000 1.000 218 S CB -0.574 62.768 63.200 0.237 0.000 0.797 218 S HN 0.542 nan 8.310 nan 0.000 0.487 219 L N 2.814 124.022 121.223 -0.025 0.000 2.353 219 L HA -0.027 4.313 4.340 -0.000 0.000 0.220 219 L C 2.346 179.102 176.870 -0.190 0.000 1.133 219 L CA 1.735 56.368 54.840 -0.344 0.000 0.798 219 L CB -0.720 41.107 42.059 -0.386 0.000 0.922 219 L HN 0.569 nan 8.230 nan 0.000 0.445 220 K N -2.040 118.305 120.400 -0.092 0.000 2.280 220 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 220 K C 1.773 178.366 176.600 -0.012 0.000 1.047 220 K CA 1.473 57.729 56.287 -0.052 0.000 0.942 220 K CB -0.600 31.876 32.500 -0.040 0.000 0.739 220 K HN 0.265 nan 8.250 nan 0.000 0.457 221 S N 1.334 117.042 115.700 0.012 0.000 2.400 221 S HA -0.106 4.364 4.470 -0.000 0.000 0.232 221 S C 1.823 176.445 174.600 0.037 0.000 1.025 221 S CA 1.516 59.742 58.200 0.045 0.000 0.993 221 S CB -0.278 62.981 63.200 0.099 0.000 0.808 221 S HN 0.462 nan 8.310 nan 0.000 0.478 222 V N -1.275 118.641 119.914 0.005 0.000 3.444 222 V HA 0.414 4.534 4.120 -0.000 0.000 0.308 222 V C 0.129 176.234 176.094 0.019 0.000 1.371 222 V CA -0.413 61.893 62.300 0.009 0.000 1.141 222 V CB -0.716 31.103 31.823 -0.007 0.000 1.037 222 V HN 0.125 nan 8.190 nan 0.000 0.433 223 L N 2.735 123.976 121.223 0.031 0.000 2.367 223 L HA 0.388 4.728 4.340 -0.000 0.000 0.275 223 L C 1.752 178.676 176.870 0.090 0.000 1.129 223 L CA 1.320 56.212 54.840 0.087 0.000 0.839 223 L CB 1.453 43.571 42.059 0.099 0.000 1.133 223 L HN 0.565 nan 8.230 nan 0.000 0.453 224 T N -1.409 113.219 114.554 0.124 0.000 3.100 224 T HA 0.122 4.472 4.350 -0.000 0.000 0.253 224 T C 0.707 175.447 174.700 0.068 0.000 1.118 224 T CA 0.594 62.743 62.100 0.082 0.000 1.058 224 T CB -0.047 68.862 68.868 0.068 0.000 0.953 224 T HN 0.582 nan 8.240 nan 0.000 0.515 225 T N 0.550 115.155 114.554 0.085 0.000 2.830 225 T HA 0.473 4.823 4.350 -0.000 0.000 0.322 225 T C -0.344 174.277 174.700 -0.131 0.000 1.501 225 T CA 0.020 62.096 62.100 -0.040 0.000 1.036 225 T CB 1.585 70.401 68.868 -0.086 0.000 1.379 225 T HN 0.170 nan 8.240 nan 0.000 0.493 226 T N -0.383 114.022 114.554 -0.248 0.000 3.288 226 T HA 0.340 4.690 4.350 -0.000 0.000 0.293 226 T C 0.099 174.543 174.700 -0.427 0.000 1.008 226 T CA -0.354 61.609 62.100 -0.229 0.000 0.929 226 T CB 0.002 68.840 68.868 -0.050 0.000 1.152 226 T HN 0.349 nan 8.240 nan 0.000 0.517 227 S N 2.085 117.365 115.700 -0.701 0.000 3.489 227 S HA 0.538 5.008 4.470 -0.000 0.000 0.227 227 S C -0.809 173.391 174.600 -0.666 0.000 1.360 227 S CA -0.707 57.191 58.200 -0.504 0.000 0.934 227 S CB -0.701 62.315 63.200 -0.308 0.000 1.410 227 S HN 0.474 nan 8.310 nan 0.000 0.483 228 F N 1.592 121.491 119.950 -0.085 0.000 2.538 228 F HA 0.388 4.915 4.527 -0.000 0.000 0.325 228 F C 0.772 176.530 175.800 -0.070 0.000 1.066 228 F CA -1.556 56.376 58.000 -0.113 0.000 0.946 228 F CB 1.091 39.989 39.000 -0.170 0.000 1.199 228 F HN 0.335 nan 8.300 nan 0.000 0.473 229 E N 1.087 121.373 120.200 0.143 0.000 2.425 229 E HA 0.498 4.848 4.350 -0.000 0.000 0.258 229 E C 0.475 177.120 176.600 0.075 0.000 1.151 229 E CA -0.034 56.412 56.400 0.078 0.000 0.958 229 E CB 0.538 30.274 29.700 0.061 0.000 0.968 229 E HN 0.962 nan 8.360 nan 0.000 0.451 230 G N 0.316 109.150 108.800 0.057 0.000 2.760 230 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.246 230 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.246 230 G C -0.165 174.772 174.900 0.063 0.000 1.359 230 G CA -0.243 44.892 45.100 0.058 0.000 0.861 230 G HN 1.285 nan 8.290 nan 0.000 0.541 231 T N -2.944 111.648 114.554 0.064 0.000 2.916 231 T HA 0.611 4.961 4.350 -0.000 0.000 0.292 231 T C 0.512 175.277 174.700 0.108 0.000 1.064 231 T CA 0.022 62.159 62.100 0.063 0.000 1.011 231 T CB 1.466 70.351 68.868 0.028 0.000 1.152 231 T HN 1.448 nan 8.240 nan 0.000 0.510 232 c N 2.641 121.309 118.600 0.114 0.000 2.676 232 c HA 0.597 5.167 4.570 -0.000 0.000 0.416 232 c C 0.942 175.075 174.090 0.072 0.000 1.299 232 c CA -0.297 56.139 56.329 0.178 0.000 2.048 232 c CB -1.882 40.702 42.510 0.124 0.000 2.713 232 c HN 1.046 nan 8.230 nan 0.000 0.624 233 L N 0.000 121.249 121.223 0.044 0.000 2.949 233 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 233 L CA 0.000 54.728 54.840 -0.187 0.000 0.813 233 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502