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 1k7c_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 0.000 174.727 174.700 0.046 0.000 1.109 1 T CA 0.000 62.142 62.100 0.071 0.000 1.349 1 T CB 0.000 68.948 68.868 0.133 0.000 0.612 2 T N 1.878 116.453 114.554 0.035 0.000 2.856 2 T HA 0.656 5.006 4.350 0.000 0.000 0.283 2 T C -0.399 174.267 174.700 -0.056 0.000 1.008 2 T CA -0.663 61.374 62.100 -0.104 0.000 0.997 2 T CB 1.564 70.286 68.868 -0.244 0.000 0.992 2 T HN 0.441 nan 8.240 nan 0.000 0.454 3 V N 3.728 123.549 119.914 -0.155 0.000 2.357 3 V HA 0.374 4.494 4.120 0.000 0.000 0.284 3 V C -1.086 174.860 176.094 -0.247 0.000 1.018 3 V CA -0.881 61.381 62.300 -0.064 0.000 0.841 3 V CB 0.172 31.967 31.823 -0.045 0.000 0.991 3 V HN 0.791 nan 8.190 nan 0.000 0.437 4 Y N 4.982 125.273 120.300 -0.015 0.000 2.323 4 Y HA 0.619 5.169 4.550 0.000 0.000 0.331 4 Y C 0.198 176.054 175.900 -0.074 0.000 1.092 4 Y CA -0.615 57.451 58.100 -0.056 0.000 1.150 4 Y CB 1.286 39.694 38.460 -0.087 0.000 1.200 4 Y HN 0.420 nan 8.280 nan 0.000 0.472 5 L N 3.580 124.816 121.223 0.021 0.000 2.322 5 L HA 0.826 5.166 4.340 0.000 0.000 0.281 5 L C -0.396 176.441 176.870 -0.054 0.000 1.014 5 L CA -1.008 53.770 54.840 -0.103 0.000 0.815 5 L CB 1.597 43.486 42.059 -0.282 0.000 1.247 5 L HN 0.697 nan 8.230 nan 0.000 0.421 6 A N 2.342 125.105 122.820 -0.095 0.000 2.330 6 A HA 0.960 5.280 4.320 0.000 0.000 0.313 6 A C -0.068 177.160 177.584 -0.593 0.000 1.124 6 A CA -0.020 51.893 52.037 -0.206 0.000 0.774 6 A CB 1.602 20.611 19.000 0.014 0.000 1.198 6 A HN 0.860 nan 8.150 nan 0.000 0.465 7 G N 1.537 109.848 108.800 -0.815 0.000 2.348 7 G HA2 0.533 4.493 3.960 0.000 0.000 0.296 7 G HA3 0.533 4.493 3.960 0.000 0.000 0.296 7 G C -1.387 173.222 174.900 -0.485 0.000 1.258 7 G CA 0.135 44.584 45.100 -1.085 0.000 0.868 7 G HN 0.948 nan 8.290 nan 0.000 0.488 8 D N -1.879 118.361 120.400 -0.267 0.000 2.658 8 D HA 0.491 5.131 4.640 0.000 0.000 0.243 8 D C 1.845 178.149 176.300 0.007 0.000 1.159 8 D CA 0.696 54.699 54.000 0.004 0.000 1.084 8 D CB 0.251 41.127 40.800 0.127 0.000 1.227 8 D HN 0.737 nan 8.370 nan 0.000 0.636 9 S N -1.595 114.149 115.700 0.074 0.000 2.469 9 S HA -0.195 4.275 4.470 0.000 0.000 0.238 9 S C 1.773 176.439 174.600 0.111 0.000 0.998 9 S CA 1.582 59.839 58.200 0.095 0.000 0.957 9 S CB -1.523 61.794 63.200 0.195 0.000 0.764 9 S HN 0.706 nan 8.310 nan 0.000 0.514 10 T N -1.389 113.210 114.554 0.075 0.000 3.035 10 T HA 0.166 4.516 4.350 0.000 0.000 0.268 10 T C 1.502 176.289 174.700 0.145 0.000 1.109 10 T CA 0.904 63.074 62.100 0.117 0.000 1.119 10 T CB -0.275 68.640 68.868 0.079 0.000 0.900 10 T HN 0.496 nan 8.240 nan 0.000 0.503 11 M N 0.420 119.982 119.600 -0.064 0.000 2.653 11 M HA 0.528 5.008 4.480 0.000 0.000 0.259 11 M C 1.006 177.130 176.300 -0.293 0.000 1.244 11 M CA -0.066 54.990 55.300 -0.406 0.000 1.163 11 M CB 0.346 32.589 32.600 -0.595 0.000 1.309 11 M HN 0.273 nan 8.290 nan 0.000 0.509 12 A N 2.066 124.796 122.820 -0.150 0.000 2.386 12 A HA 0.160 4.480 4.320 0.000 0.000 0.248 12 A C -0.020 177.515 177.584 -0.082 0.000 1.082 12 A CA -0.257 51.713 52.037 -0.111 0.000 0.789 12 A CB 0.099 19.069 19.000 -0.051 0.000 1.025 12 A HN 0.468 nan 8.150 nan 0.000 0.490 13 K N 1.326 121.672 120.400 -0.089 0.000 2.511 13 K HA -0.055 4.265 4.320 0.000 0.000 0.280 13 K C -0.084 176.490 176.600 -0.044 0.000 1.008 13 K CA 0.769 57.012 56.287 -0.074 0.000 1.050 13 K CB -0.082 32.371 32.500 -0.080 0.000 0.889 13 K HN 0.760 nan 8.250 nan 0.000 0.484 14 N N 1.735 120.417 118.700 -0.030 0.000 2.909 14 N HA -0.194 4.546 4.740 0.000 0.000 0.242 14 N C 0.610 176.106 175.510 -0.023 0.000 0.975 14 N CA 1.068 54.105 53.050 -0.021 0.000 0.921 14 N CB -1.778 36.691 38.487 -0.029 0.000 1.112 14 N HN 1.039 nan 8.380 nan 0.000 0.581 15 G N -0.108 108.688 108.800 -0.007 0.000 2.611 15 G HA2 -0.289 3.671 3.960 0.000 0.000 0.301 15 G HA3 -0.289 3.671 3.960 0.000 0.000 0.301 15 G C 0.764 175.615 174.900 -0.083 0.000 1.233 15 G CA 1.071 46.174 45.100 0.005 0.000 0.993 15 G HN 1.061 nan 8.290 nan 0.000 0.553 16 G N 0.275 108.917 108.800 -0.262 0.000 3.523 16 G HA2 0.633 4.594 3.960 0.000 0.000 0.270 16 G HA3 0.633 4.594 3.960 0.000 0.000 0.270 16 G C 1.192 175.900 174.900 -0.320 0.000 1.134 16 G CA 1.415 46.150 45.100 -0.609 0.000 0.825 16 G HN 2.498 nan 8.290 nan 0.000 0.534 17 G N -0.304 108.403 108.800 -0.154 0.000 2.760 17 G HA2 0.132 4.093 3.960 0.000 0.000 0.246 17 G HA3 0.132 4.093 3.960 0.000 0.000 0.246 17 G C 0.483 175.350 174.900 -0.055 0.000 1.359 17 G CA 0.055 45.103 45.100 -0.086 0.000 0.861 17 G HN 1.419 nan 8.290 nan 0.000 0.541 18 S N -1.066 114.617 115.700 -0.029 0.000 3.559 18 S HA 0.155 4.625 4.470 0.000 0.000 0.369 18 S C 2.601 177.204 174.600 0.004 0.000 0.987 18 S CA 2.148 60.344 58.200 -0.008 0.000 1.187 18 S CB -1.308 61.892 63.200 -0.000 0.000 0.914 18 S HN 3.027 nan 8.310 nan 0.000 0.480 19 G N -0.742 108.060 108.800 0.004 0.000 2.176 19 G HA2 -0.300 3.660 3.960 0.000 0.000 0.253 19 G HA3 -0.300 3.660 3.960 0.000 0.000 0.253 19 G C 0.285 175.198 174.900 0.023 0.000 0.979 19 G CA 0.838 45.947 45.100 0.015 0.000 0.641 19 G HN 1.924 nan 8.290 nan 0.000 0.530 20 T N -1.722 112.843 114.554 0.019 0.000 2.874 20 T HA 0.655 5.005 4.350 0.000 0.000 0.281 20 T C -0.116 174.610 174.700 0.043 0.000 0.994 20 T CA 0.058 62.179 62.100 0.035 0.000 1.015 20 T CB 2.415 71.318 68.868 0.057 0.000 1.028 20 T HN 0.425 nan 8.240 nan 0.000 0.523 21 N N -1.334 117.409 118.700 0.073 0.000 2.610 21 N HA 0.578 5.319 4.740 0.000 0.000 0.264 21 N C -0.677 174.917 175.510 0.140 0.000 1.348 21 N CA -0.397 52.719 53.050 0.110 0.000 0.819 21 N CB 2.104 40.713 38.487 0.203 0.000 1.521 21 N HN 1.067 nan 8.380 nan 0.000 0.497 22 G N 0.098 108.975 108.800 0.129 0.000 2.412 22 G HA2 0.279 4.239 3.960 0.000 0.000 0.318 22 G HA3 0.279 4.239 3.960 0.000 0.000 0.318 22 G C 1.001 176.033 174.900 0.220 0.000 1.146 22 G CA -0.647 44.522 45.100 0.114 0.000 0.882 22 G HN 0.718 nan 8.290 nan 0.000 0.501 23 W N 1.135 122.501 121.300 0.110 0.000 2.465 23 W HA 0.028 4.689 4.660 0.001 0.000 0.268 23 W C 1.282 177.872 176.519 0.118 0.000 1.242 23 W CA 0.581 58.018 57.345 0.154 0.000 1.248 23 W CB -0.637 28.878 29.460 0.092 0.000 1.118 23 W HN 0.592 nan 8.180 nan 0.000 0.587 24 G N 1.524 110.063 108.800 -0.435 0.000 2.498 24 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 24 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 24 G C 1.427 176.182 174.900 -0.242 0.000 1.119 24 G CA 0.587 45.358 45.100 -0.548 0.000 0.766 24 G HN 0.188 nan 8.290 nan 0.000 0.552 25 E N -0.262 119.822 120.200 -0.192 0.000 2.482 25 E HA 0.008 4.358 4.350 0.000 0.000 0.196 25 E C 0.734 176.981 176.600 -0.589 0.000 1.047 25 E CA 0.389 56.554 56.400 -0.392 0.000 0.869 25 E CB -0.014 29.393 29.700 -0.489 0.000 0.836 25 E HN 0.709 nan 8.360 nan 0.000 0.520 26 Y N -0.946 119.373 120.300 0.032 0.000 2.481 26 Y HA 0.108 4.659 4.550 0.001 0.000 0.247 26 Y C 1.660 177.637 175.900 0.127 0.000 1.151 26 Y CA -0.240 57.906 58.100 0.078 0.000 1.238 26 Y CB 0.475 39.023 38.460 0.148 0.000 1.179 26 Y HN -0.030 nan 8.280 nan 0.000 0.524 27 L N 0.231 121.558 121.223 0.173 0.000 2.162 27 L HA 0.157 4.498 4.340 0.000 0.000 0.205 27 L C 2.311 179.236 176.870 0.091 0.000 1.086 27 L CA 1.561 56.528 54.840 0.211 0.000 0.778 27 L CB -0.650 41.482 42.059 0.121 0.000 0.928 27 L HN 0.111 nan 8.230 nan 0.000 0.446 28 A N -1.268 121.531 122.820 -0.036 0.000 1.978 28 A HA -0.192 4.129 4.320 0.000 0.000 0.220 28 A C 2.333 179.860 177.584 -0.095 0.000 1.170 28 A CA 1.881 53.878 52.037 -0.067 0.000 0.636 28 A CB -0.864 18.074 19.000 -0.103 0.000 0.810 28 A HN 0.493 nan 8.150 nan 0.000 0.448 29 S N -1.594 113.981 115.700 -0.209 0.000 2.442 29 S HA -0.132 4.338 4.470 0.000 0.000 0.236 29 S C 1.082 175.481 174.600 -0.334 0.000 1.007 29 S CA 1.251 59.241 58.200 -0.350 0.000 0.965 29 S CB -0.458 62.363 63.200 -0.631 0.000 0.773 29 S HN 0.783 nan 8.310 nan 0.000 0.504 30 Y N 0.247 120.599 120.300 0.087 0.000 2.467 30 Y HA 0.454 5.004 4.550 0.000 0.000 0.250 30 Y C 0.232 176.177 175.900 0.076 0.000 1.155 30 Y CA -0.457 57.714 58.100 0.119 0.000 1.249 30 Y CB 0.345 38.931 38.460 0.209 0.000 1.146 30 Y HN 0.049 nan 8.280 nan 0.000 0.524 31 L N -0.881 120.424 121.223 0.135 0.000 2.381 31 L HA 0.358 4.698 4.340 0.000 0.000 0.268 31 L C 0.651 177.540 176.870 0.031 0.000 0.997 31 L CA -0.544 54.339 54.840 0.071 0.000 0.818 31 L CB 2.040 44.119 42.059 0.033 0.000 1.310 31 L HN -0.204 nan 8.230 nan 0.000 0.416 32 S N 1.079 116.795 115.700 0.027 0.000 2.603 32 S HA 0.209 4.679 4.470 0.000 0.000 0.220 32 S C 0.511 175.117 174.600 0.011 0.000 0.967 32 S CA 0.029 58.240 58.200 0.018 0.000 0.920 32 S CB 0.028 63.243 63.200 0.026 0.000 0.773 32 S HN 0.646 nan 8.310 nan 0.000 0.529 33 A N 1.117 123.939 122.820 0.004 0.000 2.294 33 A HA 0.643 4.963 4.320 0.000 0.000 0.330 33 A C 0.247 177.810 177.584 -0.035 0.000 1.133 33 A CA -0.527 51.510 52.037 -0.000 0.000 0.836 33 A CB 0.406 19.416 19.000 0.017 0.000 1.190 33 A HN 0.186 nan 8.150 nan 0.000 0.492 34 T N 1.202 115.724 114.554 -0.053 0.000 2.870 34 T HA 0.403 4.753 4.350 0.000 0.000 0.300 34 T C -0.042 174.570 174.700 -0.146 0.000 0.989 34 T CA 0.075 62.119 62.100 -0.094 0.000 1.139 34 T CB 0.415 69.222 68.868 -0.101 0.000 0.920 34 T HN 0.403 nan 8.240 nan 0.000 0.537 35 V N 4.389 124.213 119.914 -0.149 0.000 2.398 35 V HA 0.373 4.494 4.120 0.000 0.000 0.286 35 V C -0.033 175.935 176.094 -0.210 0.000 1.026 35 V CA -0.711 61.479 62.300 -0.184 0.000 0.868 35 V CB 1.753 33.489 31.823 -0.146 0.000 0.982 35 V HN 0.672 nan 8.190 nan 0.000 0.443 36 V N 4.430 124.180 119.914 -0.272 0.000 2.313 36 V HA 0.355 4.475 4.120 0.000 0.000 0.278 36 V C 0.106 176.125 176.094 -0.125 0.000 1.017 36 V CA -0.677 61.501 62.300 -0.203 0.000 0.823 36 V CB 1.490 33.152 31.823 -0.268 0.000 1.010 36 V HN 0.846 nan 8.190 nan 0.000 0.443 37 N N 3.751 122.382 118.700 -0.115 0.000 2.482 37 N HA 0.174 4.914 4.740 0.000 0.000 0.242 37 N C 0.139 175.618 175.510 -0.052 0.000 1.100 37 N CA -0.134 52.840 53.050 -0.126 0.000 0.946 37 N CB 0.986 39.371 38.487 -0.170 0.000 1.227 37 N HN 0.516 nan 8.380 nan 0.000 0.508 38 D N 1.230 121.635 120.400 0.008 0.000 2.388 38 D HA 0.146 4.786 4.640 0.000 0.000 0.221 38 D C 0.268 176.649 176.300 0.135 0.000 1.133 38 D CA -0.075 53.982 54.000 0.094 0.000 0.831 38 D CB 0.247 41.155 40.800 0.179 0.000 0.962 38 D HN 0.547 nan 8.370 nan 0.000 0.502 39 A N 0.411 123.232 122.820 0.002 0.000 2.386 39 A HA 0.443 4.763 4.320 0.000 0.000 0.248 39 A C 0.010 177.627 177.584 0.056 0.000 1.082 39 A CA -0.228 51.799 52.037 -0.017 0.000 0.789 39 A CB 1.003 19.892 19.000 -0.186 0.000 1.025 39 A HN 0.079 nan 8.150 nan 0.000 0.490 40 V N 1.194 121.177 119.914 0.116 0.000 2.777 40 V HA 0.647 4.767 4.120 0.000 0.000 0.306 40 V C 0.264 176.418 176.094 0.101 0.000 1.112 40 V CA -0.149 62.212 62.300 0.102 0.000 0.917 40 V CB 1.455 33.350 31.823 0.120 0.000 1.018 40 V HN 1.808 nan 8.190 nan 0.000 0.426 41 A N 4.361 127.218 122.820 0.062 0.000 2.540 41 A HA 0.538 4.859 4.320 0.000 0.000 0.239 41 A C 1.548 179.188 177.584 0.092 0.000 1.061 41 A CA 0.884 52.962 52.037 0.068 0.000 0.758 41 A CB -0.211 18.805 19.000 0.025 0.000 0.991 41 A HN 2.727 nan 8.150 nan 0.000 0.502 42 G N 1.213 110.084 108.800 0.117 0.000 2.176 42 G HA2 -0.214 3.747 3.960 0.000 0.000 0.253 42 G HA3 -0.214 3.747 3.960 0.000 0.000 0.253 42 G C 0.344 175.318 174.900 0.123 0.000 0.979 42 G CA 0.598 45.766 45.100 0.114 0.000 0.641 42 G HN 0.888 nan 8.290 nan 0.000 0.530 43 R N 0.903 121.508 120.500 0.175 0.000 2.500 43 R HA 0.740 5.080 4.340 0.000 0.000 0.277 43 R C 0.788 177.213 176.300 0.207 0.000 1.026 43 R CA 0.321 56.533 56.100 0.188 0.000 1.058 43 R CB 1.354 31.844 30.300 0.317 0.000 1.078 43 R HN 0.546 nan 8.270 nan 0.000 0.509 44 S N -0.097 115.606 115.700 0.005 0.000 2.759 44 S HA 0.620 5.090 4.470 0.000 0.000 0.310 44 S C 0.861 175.100 174.600 -0.601 0.000 1.123 44 S CA -0.320 57.811 58.200 -0.115 0.000 0.959 44 S CB 1.683 64.831 63.200 -0.088 0.000 1.172 44 S HN 0.501 nan 8.310 nan 0.000 0.539 45 A N 0.910 123.370 122.820 -0.599 0.000 1.908 45 A HA -0.105 4.215 4.320 0.000 0.000 0.218 45 A C 2.240 179.352 177.584 -0.786 0.000 1.181 45 A CA 1.781 53.381 52.037 -0.728 0.000 0.627 45 A CB -0.999 17.796 19.000 -0.341 0.000 0.818 45 A HN 0.901 nan 8.150 nan 0.000 0.445 46 R N 0.307 120.319 120.500 -0.814 0.000 2.070 46 R HA -0.160 4.180 4.340 0.000 0.000 0.232 46 R C 2.483 178.474 176.300 -0.517 0.000 1.138 46 R CA 2.412 57.915 56.100 -0.995 0.000 0.936 46 R CB -0.432 29.627 30.300 -0.401 0.000 0.839 46 R HN 0.619 nan 8.270 nan 0.000 0.429 47 S N -0.877 114.630 115.700 -0.320 0.000 2.406 47 S HA -0.161 4.310 4.470 0.000 0.000 0.228 47 S C 1.981 176.479 174.600 -0.169 0.000 1.020 47 S CA 0.683 58.772 58.200 -0.185 0.000 0.965 47 S CB -0.630 62.502 63.200 -0.112 0.000 0.798 47 S HN 0.528 nan 8.310 nan 0.000 0.488 48 Y N 2.920 122.981 120.300 -0.399 0.000 2.181 48 Y HA -0.115 4.435 4.550 0.001 0.000 0.288 48 Y C 2.672 178.334 175.900 -0.396 0.000 1.146 48 Y CA 1.995 59.820 58.100 -0.458 0.000 1.164 48 Y CB -0.828 37.167 38.460 -0.775 0.000 0.982 48 Y HN 0.303 nan 8.280 nan 0.000 0.515 49 T N 0.013 114.469 114.554 -0.163 0.000 2.701 49 T HA -0.199 4.151 4.350 0.000 0.000 0.263 49 T C 1.962 176.645 174.700 -0.028 0.000 1.040 49 T CA 1.624 63.744 62.100 0.034 0.000 1.147 49 T CB -0.315 68.589 68.868 0.060 0.000 0.865 49 T HN 0.286 nan 8.240 nan 0.000 0.426 50 R N 1.192 121.648 120.500 -0.073 0.000 2.105 50 R HA -0.089 4.251 4.340 0.000 0.000 0.239 50 R C 1.879 178.156 176.300 -0.038 0.000 1.135 50 R CA 1.526 57.613 56.100 -0.021 0.000 0.967 50 R CB -0.115 30.177 30.300 -0.013 0.000 0.861 50 R HN 0.466 nan 8.270 nan 0.000 0.442 51 E N -1.061 119.083 120.200 -0.094 0.000 2.511 51 E HA 0.030 4.380 4.350 0.000 0.000 0.196 51 E C 0.648 177.168 176.600 -0.134 0.000 1.066 51 E CA 0.410 56.744 56.400 -0.110 0.000 0.871 51 E CB 0.322 29.932 29.700 -0.149 0.000 0.863 51 E HN 0.673 nan 8.360 nan 0.000 0.520 52 G N 1.695 110.424 108.800 -0.118 0.000 2.148 52 G HA2 -0.361 3.599 3.960 0.000 0.000 0.254 52 G HA3 -0.361 3.599 3.960 0.000 0.000 0.254 52 G C 0.866 175.678 174.900 -0.147 0.000 0.981 52 G CA 0.488 45.538 45.100 -0.084 0.000 0.670 52 G HN 0.277 nan 8.290 nan 0.000 0.528 53 R N -0.942 119.339 120.500 -0.366 0.000 2.119 53 R HA 0.243 4.583 4.340 0.000 0.000 0.222 53 R C 2.155 178.299 176.300 -0.260 0.000 1.088 53 R CA 1.075 56.827 56.100 -0.580 0.000 0.984 53 R CB -0.241 29.195 30.300 -1.440 0.000 0.884 53 R HN 0.483 nan 8.270 nan 0.000 0.447 54 F N 1.106 121.076 119.950 0.033 0.000 2.146 54 F HA -0.161 4.366 4.527 0.000 0.000 0.298 54 F C 2.592 178.517 175.800 0.208 0.000 1.096 54 F CA 1.033 59.211 58.000 0.296 0.000 1.275 54 F CB -0.051 39.097 39.000 0.247 0.000 1.008 54 F HN 0.112 nan 8.300 nan 0.000 0.480 55 E N 0.655 121.004 120.200 0.249 0.000 2.110 55 E HA -0.226 4.124 4.350 0.000 0.000 0.193 55 E C 1.852 178.517 176.600 0.110 0.000 0.988 55 E CA 1.401 57.886 56.400 0.143 0.000 0.804 55 E CB -0.041 29.701 29.700 0.071 0.000 0.745 55 E HN 0.317 nan 8.360 nan 0.000 0.458 56 N N 0.651 119.388 118.700 0.061 0.000 2.120 56 N HA -0.149 4.591 4.740 0.000 0.000 0.188 56 N C 1.976 177.492 175.510 0.009 0.000 1.024 56 N CA 1.139 54.199 53.050 0.017 0.000 0.852 56 N CB -0.261 38.210 38.487 -0.027 0.000 1.003 56 N HN 0.305 nan 8.380 nan 0.000 0.424 57 I N 1.134 121.733 120.570 0.048 0.000 2.226 57 I HA -0.214 3.956 4.170 0.000 0.000 0.245 57 I C 2.309 178.371 176.117 -0.092 0.000 1.100 57 I CA 0.937 62.156 61.300 -0.134 0.000 1.374 57 I CB -0.328 37.607 38.000 -0.108 0.000 1.057 57 I HN 0.052 nan 8.210 nan 0.000 0.413 58 A N 0.482 123.448 122.820 0.245 0.000 1.940 58 A HA -0.256 4.065 4.320 0.000 0.000 0.219 58 A C 1.940 179.571 177.584 0.078 0.000 1.176 58 A CA 2.080 54.276 52.037 0.264 0.000 0.631 58 A CB -0.591 18.569 19.000 0.267 0.000 0.814 58 A HN 0.354 nan 8.150 nan 0.000 0.446 59 D N -0.521 119.902 120.400 0.037 0.000 2.144 59 D HA -0.120 4.520 4.640 0.000 0.000 0.199 59 D C 2.011 178.304 176.300 -0.013 0.000 0.984 59 D CA 2.039 56.047 54.000 0.013 0.000 0.834 59 D CB -0.151 40.653 40.800 0.007 0.000 0.955 59 D HN 0.525 nan 8.370 nan 0.000 0.465 60 V N -2.126 117.747 119.914 -0.068 0.000 3.621 60 V HA 0.207 4.327 4.120 0.000 0.000 0.263 60 V C 1.043 177.083 176.094 -0.090 0.000 1.272 60 V CA -0.360 61.904 62.300 -0.060 0.000 1.080 60 V CB 0.133 31.939 31.823 -0.030 0.000 0.816 60 V HN -0.117 nan 8.190 nan 0.000 0.451 61 V N 1.450 121.238 119.914 -0.210 0.000 2.715 61 V HA 0.441 4.561 4.120 0.000 0.000 0.299 61 V C 0.404 176.492 176.094 -0.011 0.000 1.054 61 V CA 1.318 63.520 62.300 -0.164 0.000 1.077 61 V CB 1.324 32.959 31.823 -0.314 0.000 0.972 61 V HN 0.701 nan 8.190 nan 0.000 0.484 62 T N 4.333 118.913 114.554 0.044 0.000 2.888 62 T HA 0.715 5.065 4.350 0.000 0.000 0.288 62 T C -0.233 174.480 174.700 0.022 0.000 1.063 62 T CA -0.035 62.086 62.100 0.035 0.000 1.010 62 T CB 1.495 70.388 68.868 0.041 0.000 1.214 62 T HN 1.242 nan 8.240 nan 0.000 0.533 63 A N 0.168 122.995 122.820 0.011 0.000 2.540 63 A HA 0.487 4.807 4.320 0.000 0.000 0.239 63 A C 1.569 179.136 177.584 -0.028 0.000 1.061 63 A CA 0.803 52.835 52.037 -0.008 0.000 0.758 63 A CB -1.182 17.817 19.000 -0.003 0.000 0.991 63 A HN 1.955 nan 8.150 nan 0.000 0.502 64 G N 1.983 110.738 108.800 -0.076 0.000 2.225 64 G HA2 -0.212 3.748 3.960 0.000 0.000 0.254 64 G HA3 -0.212 3.748 3.960 0.000 0.000 0.254 64 G C 0.060 174.834 174.900 -0.209 0.000 0.988 64 G CA 0.426 45.443 45.100 -0.138 0.000 0.625 64 G HN 0.835 nan 8.290 nan 0.000 0.527 65 D N -0.227 120.111 120.400 -0.104 0.000 2.360 65 D HA 0.529 5.169 4.640 0.000 0.000 0.242 65 D C 0.239 176.451 176.300 -0.147 0.000 1.184 65 D CA 0.309 54.296 54.000 -0.022 0.000 0.930 65 D CB 0.334 41.223 40.800 0.149 0.000 1.161 65 D HN 0.265 nan 8.370 nan 0.000 0.447 66 Y N -0.845 119.507 120.300 0.088 0.000 2.446 66 Y HA 0.483 5.034 4.550 0.001 0.000 0.338 66 Y C 0.089 176.043 175.900 0.090 0.000 1.055 66 Y CA -0.877 57.271 58.100 0.081 0.000 1.101 66 Y CB 1.655 40.158 38.460 0.072 0.000 1.221 66 Y HN -0.082 nan 8.280 nan 0.000 0.460 67 V N 4.568 124.607 119.914 0.208 0.000 2.483 67 V HA 0.428 4.548 4.120 0.000 0.000 0.297 67 V C -0.530 175.668 176.094 0.174 0.000 1.027 67 V CA -0.898 61.463 62.300 0.101 0.000 0.855 67 V CB 1.588 33.279 31.823 -0.220 0.000 0.995 67 V HN 0.576 nan 8.190 nan 0.000 0.424 68 I N 4.856 125.513 120.570 0.145 0.000 2.339 68 I HA 0.552 4.722 4.170 0.000 0.000 0.290 68 I C -0.687 175.505 176.117 0.124 0.000 0.994 68 I CA -0.765 60.623 61.300 0.148 0.000 1.191 68 I CB 1.942 39.981 38.000 0.066 0.000 1.343 68 I HN 0.293 nan 8.210 nan 0.000 0.458 69 V N 5.847 125.881 119.914 0.200 0.000 2.444 69 V HA 0.413 4.534 4.120 0.000 0.000 0.294 69 V C -0.346 175.861 176.094 0.189 0.000 1.022 69 V CA -0.533 61.899 62.300 0.221 0.000 0.850 69 V CB 1.709 33.765 31.823 0.388 0.000 0.992 69 V HN 0.755 nan 8.190 nan 0.000 0.426 70 E N 4.332 124.511 120.200 -0.036 0.000 2.343 70 E HA 0.597 4.947 4.350 0.000 0.000 0.260 70 E C -1.901 174.544 176.600 -0.258 0.000 0.908 70 E CA -0.301 56.134 56.400 0.057 0.000 0.814 70 E CB 1.172 30.999 29.700 0.212 0.000 1.302 70 E HN 0.523 nan 8.360 nan 0.000 0.408 71 F N 1.094 121.235 119.950 0.320 0.000 2.654 71 F HA 0.748 5.275 4.527 0.000 0.000 0.334 71 F C 1.261 177.277 175.800 0.360 0.000 1.078 71 F CA 0.133 58.317 58.000 0.306 0.000 0.986 71 F CB 2.498 41.653 39.000 0.257 0.000 1.362 71 F HN 0.579 nan 8.300 nan 0.000 0.498 72 G N -0.837 108.159 108.800 0.327 0.000 3.505 72 G HA2 -0.165 3.795 3.960 0.000 0.000 0.210 72 G HA3 -0.165 3.795 3.960 0.000 0.000 0.210 72 G C 1.033 175.781 174.900 -0.253 0.000 1.047 72 G CA -0.361 44.605 45.100 -0.223 0.000 0.884 72 G HN 0.631 nan 8.290 nan 0.000 0.434 73 H N 1.084 120.172 119.070 0.031 0.000 2.390 73 H HA -0.024 4.532 4.556 0.000 0.000 0.298 73 H C 1.552 176.884 175.328 0.007 0.000 1.106 73 H CA 1.653 57.730 56.048 0.049 0.000 1.297 73 H CB 0.208 30.027 29.762 0.095 0.000 1.375 73 H HN 0.311 nan 8.280 nan 0.000 0.509 74 N N 0.568 119.338 118.700 0.116 0.000 2.214 74 N HA -0.007 4.733 4.740 0.000 0.000 0.214 74 N C 0.268 175.755 175.510 -0.039 0.000 1.132 74 N CA 0.165 53.256 53.050 0.069 0.000 0.856 74 N CB 0.414 38.971 38.487 0.117 0.000 1.020 74 N HN 0.395 nan 8.380 nan 0.000 0.509 75 D N -0.477 119.781 120.400 -0.237 0.000 2.354 75 D HA 0.085 4.725 4.640 0.000 0.000 0.209 75 D C 1.367 177.593 176.300 -0.124 0.000 1.015 75 D CA 0.229 54.031 54.000 -0.330 0.000 0.867 75 D CB 0.522 40.837 40.800 -0.810 0.000 0.933 75 D HN 0.157 nan 8.370 nan 0.000 0.520 76 G N -0.691 108.110 108.800 0.003 0.000 2.509 76 G HA2 0.554 4.514 3.960 0.000 0.000 0.269 76 G HA3 0.554 4.514 3.960 0.000 0.000 0.269 76 G C 0.539 175.509 174.900 0.116 0.000 1.416 76 G CA -0.099 45.127 45.100 0.210 0.000 1.052 76 G HN 0.374 nan 8.290 nan 0.000 0.542 77 G N -1.733 107.132 108.800 0.108 0.000 2.582 77 G HA2 0.247 4.207 3.960 0.000 0.000 0.222 77 G HA3 0.247 4.207 3.960 0.000 0.000 0.222 77 G C -0.074 174.867 174.900 0.068 0.000 1.311 77 G CA 0.369 45.514 45.100 0.075 0.000 0.915 77 G HN 1.651 nan 8.290 nan 0.000 0.528 78 S N -0.800 114.932 115.700 0.055 0.000 2.456 78 S HA 0.602 5.072 4.470 0.000 0.000 0.316 78 S C 1.465 176.094 174.600 0.048 0.000 1.089 78 S CA -0.323 57.907 58.200 0.050 0.000 1.101 78 S CB 1.025 64.252 63.200 0.045 0.000 0.995 78 S HN 0.811 nan 8.310 nan 0.000 0.468 79 L N 4.225 125.478 121.223 0.050 0.000 2.465 79 L HA -0.016 4.324 4.340 0.000 0.000 0.224 79 L C 2.578 179.482 176.870 0.056 0.000 1.145 79 L CA 0.983 55.853 54.840 0.050 0.000 0.834 79 L CB -0.359 41.731 42.059 0.052 0.000 0.944 79 L HN 0.848 nan 8.230 nan 0.000 0.451 80 S N -1.259 114.472 115.700 0.052 0.000 2.447 80 S HA -0.114 4.356 4.470 0.000 0.000 0.233 80 S C 1.302 175.935 174.600 0.056 0.000 1.006 80 S CA 1.077 59.309 58.200 0.052 0.000 0.957 80 S CB -0.521 62.706 63.200 0.044 0.000 0.773 80 S HN 0.476 nan 8.310 nan 0.000 0.507 81 T N -0.291 114.297 114.554 0.057 0.000 3.514 81 T HA 0.318 4.668 4.350 0.000 0.000 0.259 81 T C -0.732 174.010 174.700 0.071 0.000 1.466 81 T CA -0.714 61.424 62.100 0.063 0.000 1.562 81 T CB 0.194 69.095 68.868 0.055 0.000 0.924 81 T HN 0.081 nan 8.240 nan 0.000 0.678 82 D N 3.039 123.489 120.400 0.083 0.000 2.502 82 D HA -0.019 4.622 4.640 0.000 0.000 0.249 82 D C 1.033 177.372 176.300 0.065 0.000 1.188 82 D CA 0.137 54.174 54.000 0.062 0.000 0.890 82 D CB 0.645 41.501 40.800 0.094 0.000 1.140 82 D HN 0.609 nan 8.370 nan 0.000 0.505 83 N N 3.159 121.844 118.700 -0.025 0.000 2.322 83 N HA 0.091 4.831 4.740 0.000 0.000 0.194 83 N C 1.366 176.709 175.510 -0.279 0.000 1.126 83 N CA 0.411 53.448 53.050 -0.023 0.000 0.845 83 N CB 0.369 38.862 38.487 0.010 0.000 0.976 83 N HN 0.515 nan 8.380 nan 0.000 0.475 84 G N 0.382 108.736 108.800 -0.743 0.000 2.205 84 G HA2 -0.375 3.585 3.960 0.000 0.000 0.261 84 G HA3 -0.375 3.585 3.960 0.000 0.000 0.261 84 G C 1.219 175.827 174.900 -0.485 0.000 0.980 84 G CA 0.514 44.862 45.100 -1.253 0.000 0.632 84 G HN 0.495 nan 8.290 nan 0.000 0.533 85 R N -0.330 120.016 120.500 -0.258 0.000 2.191 85 R HA 0.199 4.539 4.340 0.000 0.000 0.196 85 R C 0.844 177.096 176.300 -0.081 0.000 0.991 85 R CA 0.727 56.745 56.100 -0.136 0.000 1.075 85 R CB -0.043 30.220 30.300 -0.062 0.000 1.040 85 R HN 0.306 nan 8.270 nan 0.000 0.526 86 T N 2.408 116.934 114.554 -0.048 0.000 2.908 86 T HA -0.006 4.345 4.350 0.000 0.000 0.301 86 T C -0.173 174.568 174.700 0.069 0.000 1.019 86 T CA 0.399 62.514 62.100 0.025 0.000 1.152 86 T CB 0.422 69.312 68.868 0.036 0.000 0.966 86 T HN 0.062 nan 8.240 nan 0.000 0.540 87 D N 0.865 121.357 120.400 0.154 0.000 2.383 87 D HA 0.135 4.776 4.640 0.000 0.000 0.248 87 D C 0.507 176.923 176.300 0.194 0.000 1.170 87 D CA -0.526 53.624 54.000 0.250 0.000 0.977 87 D CB 0.748 41.790 40.800 0.404 0.000 1.120 87 D HN 0.536 nan 8.370 nan 0.000 0.481 88 c N 0.851 119.544 118.600 0.154 0.000 2.676 88 c HA 0.107 4.677 4.570 0.000 0.000 0.416 88 c C 0.824 174.978 174.090 0.107 0.000 1.299 88 c CA -0.084 56.292 56.329 0.079 0.000 2.048 88 c CB -0.540 41.964 42.510 -0.010 0.000 2.713 88 c HN 0.426 nan 8.230 nan 0.000 0.624 89 S N 2.819 118.567 115.700 0.079 0.000 2.576 89 S HA 0.644 5.114 4.470 0.000 0.000 0.276 89 S C 0.365 174.984 174.600 0.032 0.000 1.339 89 S CA 0.510 58.760 58.200 0.084 0.000 1.039 89 S CB 0.867 64.103 63.200 0.059 0.000 0.902 89 S HN 1.692 nan 8.310 nan 0.000 0.516 90 G N 0.950 109.761 108.800 0.017 0.000 2.408 90 G HA2 0.026 3.986 3.960 0.000 0.000 0.682 90 G HA3 0.026 3.986 3.960 0.000 0.000 0.682 90 G C 0.124 174.888 174.900 -0.228 0.000 1.303 90 G CA -0.129 44.927 45.100 -0.074 0.000 0.966 90 G HN 0.936 nan 8.290 nan 0.000 0.560 91 T N -2.417 111.980 114.554 -0.261 0.000 3.040 91 T HA 0.610 4.961 4.350 0.000 0.000 0.266 91 T C 1.261 175.828 174.700 -0.221 0.000 1.005 91 T CA 1.227 63.098 62.100 -0.382 0.000 0.906 91 T CB 0.824 69.460 68.868 -0.387 0.000 1.082 91 T HN 1.884 nan 8.240 nan 0.000 0.531 92 G N 0.874 109.581 108.800 -0.155 0.000 3.356 92 G HA2 0.593 4.553 3.960 0.000 0.000 0.178 92 G HA3 0.593 4.553 3.960 0.000 0.000 0.178 92 G C 0.602 175.431 174.900 -0.119 0.000 1.130 92 G CA -0.150 44.878 45.100 -0.120 0.000 0.800 92 G HN 0.306 nan 8.290 nan 0.000 0.669 93 A N -0.298 122.462 122.820 -0.101 0.000 2.370 93 A HA 0.468 4.788 4.320 0.000 0.000 0.238 93 A C 0.426 177.950 177.584 -0.101 0.000 1.289 93 A CA 0.128 52.103 52.037 -0.103 0.000 0.885 93 A CB -0.414 18.537 19.000 -0.081 0.000 0.961 93 A HN 0.440 nan 8.150 nan 0.000 0.499 94 E N -0.515 119.626 120.200 -0.098 0.000 2.415 94 E HA 0.339 4.689 4.350 0.000 0.000 0.262 94 E C -0.461 176.061 176.600 -0.131 0.000 1.038 94 E CA 0.401 56.746 56.400 -0.091 0.000 0.921 94 E CB 0.901 30.559 29.700 -0.071 0.000 0.950 94 E HN 0.091 nan 8.360 nan 0.000 0.438 95 V N 2.568 122.394 119.914 -0.145 0.000 2.680 95 V HA 0.406 4.526 4.120 0.000 0.000 0.309 95 V C -0.440 175.474 176.094 -0.300 0.000 1.052 95 V CA -0.819 61.324 62.300 -0.262 0.000 0.908 95 V CB 1.933 33.571 31.823 -0.308 0.000 1.001 95 V HN 0.807 nan 8.190 nan 0.000 0.431 96 c N 3.124 121.495 118.600 -0.382 0.000 2.614 96 c HA 0.780 5.350 4.570 0.000 0.000 0.320 96 c C -0.978 172.815 174.090 -0.495 0.000 1.200 96 c CA -0.979 55.180 56.329 -0.283 0.000 1.700 96 c CB 1.355 43.809 42.510 -0.093 0.000 2.275 96 c HN 0.797 nan 8.230 nan 0.000 0.492 97 Y N 0.819 121.141 120.300 0.038 0.000 2.409 97 Y HA 0.647 5.197 4.550 0.000 0.000 0.343 97 Y C 0.317 176.249 175.900 0.054 0.000 0.973 97 Y CA -0.303 57.824 58.100 0.045 0.000 1.064 97 Y CB 1.921 40.401 38.460 0.035 0.000 1.207 97 Y HN 0.614 nan 8.280 nan 0.000 0.452 98 S N 1.438 117.263 115.700 0.208 0.000 2.533 98 S HA 0.575 5.045 4.470 0.000 0.000 0.271 98 S C -1.731 172.972 174.600 0.171 0.000 1.143 98 S CA -0.682 57.615 58.200 0.162 0.000 0.891 98 S CB 0.978 64.254 63.200 0.126 0.000 1.105 98 S HN 0.391 nan 8.310 nan 0.000 0.468 99 V N 5.405 125.407 119.914 0.147 0.000 2.455 99 V HA 0.400 4.520 4.120 0.000 0.000 0.273 99 V C -0.677 175.531 176.094 0.190 0.000 1.045 99 V CA -0.051 62.330 62.300 0.135 0.000 0.976 99 V CB 0.155 32.029 31.823 0.084 0.000 0.993 99 V HN 0.771 nan 8.190 nan 0.000 0.475 100 Y N 3.749 124.077 120.300 0.047 0.000 2.396 100 Y HA 0.411 4.961 4.550 0.000 0.000 0.332 100 Y C 0.216 176.134 175.900 0.032 0.000 1.034 100 Y CA -1.007 57.117 58.100 0.039 0.000 1.057 100 Y CB 1.560 40.045 38.460 0.042 0.000 1.220 100 Y HN 0.716 nan 8.280 nan 0.000 0.440 101 D N 4.457 124.399 120.400 -0.763 0.000 2.772 101 D HA -0.170 4.470 4.640 0.000 0.000 0.233 101 D C 1.026 177.203 176.300 -0.205 0.000 1.143 101 D CA 2.309 55.986 54.000 -0.538 0.000 0.700 101 D CB -1.161 39.311 40.800 -0.548 0.000 1.076 101 D HN 1.437 nan 8.370 nan 0.000 0.430 102 G N -2.416 106.308 108.800 -0.127 0.000 2.143 102 G HA2 -0.195 3.765 3.960 0.000 0.000 0.249 102 G HA3 -0.195 3.765 3.960 0.000 0.000 0.249 102 G C 0.195 175.087 174.900 -0.012 0.000 0.981 102 G CA 0.225 45.292 45.100 -0.055 0.000 0.665 102 G HN 0.761 nan 8.290 nan 0.000 0.528 103 V N 0.062 119.984 119.914 0.014 0.000 2.841 103 V HA 0.558 4.678 4.120 0.000 0.000 0.310 103 V C -0.134 176.011 176.094 0.085 0.000 1.090 103 V CA -1.216 61.114 62.300 0.050 0.000 0.930 103 V CB 1.992 33.855 31.823 0.066 0.000 1.014 103 V HN 0.271 nan 8.190 nan 0.000 0.425 104 N N 3.272 122.022 118.700 0.083 0.000 2.448 104 N HA 0.075 4.815 4.740 0.000 0.000 0.250 104 N C -0.177 175.429 175.510 0.160 0.000 1.136 104 N CA 0.109 53.228 53.050 0.115 0.000 0.953 104 N CB 0.377 38.910 38.487 0.077 0.000 1.251 104 N HN 0.849 nan 8.380 nan 0.000 0.502 105 E N 1.863 122.171 120.200 0.181 0.000 2.313 105 E HA 0.140 4.490 4.350 0.000 0.000 0.276 105 E C -0.657 176.054 176.600 0.186 0.000 1.031 105 E CA -0.339 56.164 56.400 0.173 0.000 0.857 105 E CB 0.643 30.443 29.700 0.166 0.000 1.040 105 E HN 0.376 nan 8.360 nan 0.000 0.408 106 T N 5.506 120.151 114.554 0.150 0.000 2.737 106 T HA 0.316 4.666 4.350 0.000 0.000 0.296 106 T C 0.025 174.704 174.700 -0.034 0.000 0.922 106 T CA -0.121 61.983 62.100 0.006 0.000 1.079 106 T CB -0.066 68.842 68.868 0.066 0.000 0.892 106 T HN 0.332 nan 8.240 nan 0.000 0.514 107 I N 4.511 125.004 120.570 -0.129 0.000 2.378 107 I HA 0.415 4.585 4.170 0.000 0.000 0.291 107 I C 0.011 176.045 176.117 -0.138 0.000 0.992 107 I CA -0.839 60.454 61.300 -0.011 0.000 1.154 107 I CB 1.368 39.385 38.000 0.029 0.000 1.315 107 I HN 0.338 nan 8.210 nan 0.000 0.448 108 L N 3.917 124.982 121.223 -0.263 0.000 2.416 108 L HA 0.528 4.868 4.340 0.000 0.000 0.263 108 L C 0.830 177.526 176.870 -0.290 0.000 1.065 108 L CA -0.808 53.723 54.840 -0.514 0.000 0.798 108 L CB 1.243 42.685 42.059 -1.028 0.000 1.267 108 L HN 0.606 nan 8.230 nan 0.000 0.467 109 T N -3.089 111.331 114.554 -0.224 0.000 2.828 109 T HA 0.076 4.427 4.350 0.000 0.000 0.290 109 T C 0.834 175.611 174.700 0.128 0.000 1.019 109 T CA -0.238 61.855 62.100 -0.011 0.000 1.031 109 T CB 0.636 69.472 68.868 -0.055 0.000 1.001 109 T HN 0.474 nan 8.240 nan 0.000 0.531 110 F N 2.736 122.806 119.950 0.199 0.000 2.069 110 F HA 0.074 4.601 4.527 0.001 0.000 0.298 110 F C -0.987 174.936 175.800 0.206 0.000 1.113 110 F CA 1.177 59.371 58.000 0.323 0.000 1.214 110 F CB -1.358 37.965 39.000 0.537 0.000 0.978 110 F HN 0.471 nan 8.300 nan 0.000 0.474 111 P HA -0.151 nan 4.420 nan 0.000 0.217 111 P C 1.508 178.754 177.300 -0.090 0.000 1.150 111 P CA 2.306 65.414 63.100 0.013 0.000 0.832 111 P CB -0.362 31.323 31.700 -0.025 0.000 0.787 112 A N -1.436 121.308 122.820 -0.126 0.000 1.902 112 A HA -0.218 4.103 4.320 0.000 0.000 0.217 112 A C 2.105 179.566 177.584 -0.204 0.000 1.181 112 A CA 1.416 53.336 52.037 -0.195 0.000 0.623 112 A CB -1.909 16.927 19.000 -0.273 0.000 0.818 112 A HN 0.164 nan 8.150 nan 0.000 0.443 113 Y N 0.063 120.279 120.300 -0.139 0.000 2.181 113 Y HA -0.174 4.376 4.550 0.000 0.000 0.288 113 Y C 2.281 178.013 175.900 -0.279 0.000 1.146 113 Y CA 1.317 59.318 58.100 -0.165 0.000 1.164 113 Y CB -0.243 38.150 38.460 -0.111 0.000 0.982 113 Y HN 0.182 nan 8.280 nan 0.000 0.515 114 L N -0.378 120.758 121.223 -0.145 0.000 2.056 114 L HA -0.190 4.151 4.340 0.000 0.000 0.207 114 L C 2.115 178.869 176.870 -0.193 0.000 1.078 114 L CA 1.387 56.102 54.840 -0.209 0.000 0.749 114 L CB -0.540 41.406 42.059 -0.189 0.000 0.901 114 L HN 0.280 nan 8.230 nan 0.000 0.433 115 E N 0.143 120.254 120.200 -0.147 0.000 2.077 115 E HA -0.192 4.158 4.350 0.000 0.000 0.193 115 E C 1.947 178.441 176.600 -0.177 0.000 0.989 115 E CA 1.134 57.457 56.400 -0.129 0.000 0.800 115 E CB -0.052 29.587 29.700 -0.103 0.000 0.746 115 E HN 0.413 nan 8.360 nan 0.000 0.452 116 N N 0.703 119.282 118.700 -0.201 0.000 2.084 116 N HA -0.133 4.607 4.740 0.000 0.000 0.190 116 N C 1.670 176.968 175.510 -0.354 0.000 1.030 116 N CA 1.374 54.292 53.050 -0.220 0.000 0.849 116 N CB -0.470 37.916 38.487 -0.167 0.000 1.012 116 N HN 0.159 nan 8.380 nan 0.000 0.423 117 A N 0.916 123.421 122.820 -0.526 0.000 1.883 117 A HA -0.017 4.303 4.320 0.000 0.000 0.217 117 A C 2.347 179.415 177.584 -0.860 0.000 1.186 117 A CA 2.086 53.572 52.037 -0.918 0.000 0.624 117 A CB -1.012 17.135 19.000 -1.421 0.000 0.822 117 A HN 0.318 nan 8.150 nan 0.000 0.444 118 A N -0.291 122.285 122.820 -0.408 0.000 1.908 118 A HA -0.199 4.121 4.320 0.000 0.000 0.218 118 A C 2.121 179.615 177.584 -0.151 0.000 1.181 118 A CA 1.944 53.892 52.037 -0.148 0.000 0.627 118 A CB -0.451 18.526 19.000 -0.037 0.000 0.818 118 A HN 0.566 nan 8.150 nan 0.000 0.445 119 K N -0.996 119.288 120.400 -0.192 0.000 2.057 119 K HA -0.107 4.213 4.320 0.000 0.000 0.207 119 K C 1.935 178.443 176.600 -0.153 0.000 1.049 119 K CA 1.307 57.514 56.287 -0.134 0.000 0.931 119 K CB -0.392 32.034 32.500 -0.122 0.000 0.714 119 K HN 0.389 nan 8.250 nan 0.000 0.440 120 L N 0.864 121.912 121.223 -0.291 0.000 2.013 120 L HA -0.179 4.161 4.340 0.000 0.000 0.212 120 L C 1.853 178.657 176.870 -0.109 0.000 1.073 120 L CA 1.781 56.461 54.840 -0.267 0.000 0.753 120 L CB -0.508 41.273 42.059 -0.465 0.000 0.890 120 L HN 0.131 nan 8.230 nan 0.000 0.432 121 F N -1.434 118.499 119.950 -0.027 0.000 2.163 121 F HA -0.137 4.390 4.527 0.000 0.000 0.297 121 F C 2.299 178.092 175.800 -0.011 0.000 1.094 121 F CA 0.975 58.967 58.000 -0.014 0.000 1.290 121 F CB -0.903 38.099 39.000 0.002 0.000 1.017 121 F HN -0.004 nan 8.300 nan 0.000 0.483 122 T N 0.178 114.822 114.554 0.150 0.000 2.788 122 T HA -0.162 4.188 4.350 0.000 0.000 0.268 122 T C 2.196 176.926 174.700 0.049 0.000 1.044 122 T CA 1.169 63.320 62.100 0.084 0.000 1.139 122 T CB -0.454 68.445 68.868 0.052 0.000 0.867 122 T HN 0.316 nan 8.240 nan 0.000 0.454 123 A N 1.561 124.398 122.820 0.030 0.000 2.019 123 A HA -0.068 4.252 4.320 0.000 0.000 0.219 123 A C 2.117 179.716 177.584 0.026 0.000 1.164 123 A CA 1.191 53.238 52.037 0.016 0.000 0.644 123 A CB -0.330 18.669 19.000 -0.002 0.000 0.805 123 A HN 0.436 nan 8.150 nan 0.000 0.449 124 K N -1.537 118.890 120.400 0.045 0.000 2.487 124 K HA 0.193 4.513 4.320 0.000 0.000 0.192 124 K C 1.026 177.646 176.600 0.034 0.000 1.027 124 K CA 0.499 56.813 56.287 0.044 0.000 1.054 124 K CB 0.004 32.544 32.500 0.067 0.000 0.824 124 K HN 0.651 nan 8.250 nan 0.000 0.510 125 G N 0.940 109.758 108.800 0.031 0.000 2.159 125 G HA2 -0.255 3.705 3.960 0.000 0.000 0.227 125 G HA3 -0.255 3.705 3.960 0.000 0.000 0.227 125 G C 0.184 175.082 174.900 -0.004 0.000 0.986 125 G CA -0.016 45.091 45.100 0.011 0.000 0.651 125 G HN 0.443 nan 8.290 nan 0.000 0.523 126 A N -0.092 122.740 122.820 0.021 0.000 2.332 126 A HA 0.685 5.006 4.320 0.000 0.000 0.258 126 A C 0.490 178.066 177.584 -0.013 0.000 1.087 126 A CA 0.140 52.171 52.037 -0.009 0.000 0.802 126 A CB 0.431 19.447 19.000 0.027 0.000 1.042 126 A HN 0.382 nan 8.150 nan 0.000 0.489 127 K N 1.158 121.503 120.400 -0.091 0.000 2.281 127 K HA 0.455 4.775 4.320 0.000 0.000 0.272 127 K C -1.220 175.445 176.600 0.108 0.000 1.048 127 K CA -0.327 55.936 56.287 -0.040 0.000 0.898 127 K CB 1.432 33.787 32.500 -0.242 0.000 1.128 127 K HN 0.375 nan 8.250 nan 0.000 0.460 128 V N 5.295 125.303 119.914 0.157 0.000 2.439 128 V HA 0.369 4.489 4.120 0.000 0.000 0.282 128 V C 0.049 176.278 176.094 0.226 0.000 1.039 128 V CA -0.677 61.752 62.300 0.215 0.000 0.913 128 V CB 1.075 33.044 31.823 0.242 0.000 0.983 128 V HN 0.623 nan 8.190 nan 0.000 0.460 129 I N 5.776 126.498 120.570 0.254 0.000 2.410 129 I HA 0.405 4.576 4.170 0.000 0.000 0.286 129 I C -0.512 175.772 176.117 0.278 0.000 1.009 129 I CA -0.316 61.138 61.300 0.257 0.000 1.111 129 I CB 1.527 39.693 38.000 0.276 0.000 1.262 129 I HN 0.343 nan 8.210 nan 0.000 0.443 130 L N 5.084 126.484 121.223 0.295 0.000 2.312 130 L HA 0.494 4.834 4.340 0.000 0.000 0.281 130 L C 0.243 177.347 176.870 0.391 0.000 1.070 130 L CA -0.197 54.850 54.840 0.345 0.000 0.805 130 L CB 1.568 43.834 42.059 0.344 0.000 1.174 130 L HN 0.546 nan 8.230 nan 0.000 0.434 131 S N 1.279 117.214 115.700 0.393 0.000 2.521 131 S HA 0.485 4.955 4.470 0.000 0.000 0.295 131 S C -0.246 174.625 174.600 0.451 0.000 1.098 131 S CA -0.732 57.686 58.200 0.363 0.000 0.999 131 S CB 1.553 65.014 63.200 0.436 0.000 1.034 131 S HN 0.675 nan 8.310 nan 0.000 0.483 132 S N 3.865 119.837 115.700 0.454 0.000 2.579 132 S HA 0.260 4.730 4.470 0.000 0.000 0.275 132 S C 0.273 175.130 174.600 0.428 0.000 1.345 132 S CA -0.641 57.850 58.200 0.486 0.000 1.031 132 S CB 0.098 63.594 63.200 0.494 0.000 0.892 132 S HN 0.888 nan 8.310 nan 0.000 0.529 133 Q N 1.105 121.136 119.800 0.384 0.000 2.479 133 Q HA 0.292 4.632 4.340 0.000 0.000 0.267 133 Q C 0.246 176.432 176.000 0.311 0.000 1.071 133 Q CA -0.349 55.645 55.803 0.319 0.000 0.935 133 Q CB -0.269 28.559 28.738 0.150 0.000 1.295 133 Q HN 0.779 nan 8.270 nan 0.000 0.476 134 T N -0.945 113.732 114.554 0.204 0.000 2.860 134 T HA 0.428 4.778 4.350 0.000 0.000 0.299 134 T C -2.251 172.486 174.700 0.062 0.000 1.045 134 T CA -1.625 60.479 62.100 0.006 0.000 1.071 134 T CB 0.629 69.486 68.868 -0.019 0.000 0.985 134 T HN 0.560 nan 8.240 nan 0.000 0.537 135 P HA 0.284 nan 4.420 nan 0.000 0.278 135 P C -0.323 176.995 177.300 0.029 0.000 1.238 135 P CA -0.659 62.140 63.100 -0.501 0.000 0.794 135 P CB 0.485 31.555 31.700 -1.050 0.000 0.955 136 N N 1.542 120.267 118.700 0.042 0.000 2.340 136 N HA -0.027 4.713 4.740 0.000 0.000 0.236 136 N C 0.603 175.923 175.510 -0.316 0.000 1.296 136 N CA 0.137 53.110 53.050 -0.128 0.000 0.896 136 N CB -0.363 37.898 38.487 -0.378 0.000 1.127 136 N HN 0.422 nan 8.380 nan 0.000 0.442 137 N N 1.971 120.222 118.700 -0.749 0.000 2.332 137 N HA -0.048 4.692 4.740 0.000 0.000 0.274 137 N C -1.806 173.484 175.510 -0.367 0.000 1.351 137 N CA -0.860 51.665 53.050 -0.875 0.000 0.875 137 N CB 0.419 38.179 38.487 -1.212 0.000 1.140 137 N HN 0.356 nan 8.380 nan 0.000 0.489 138 P HA 0.079 nan 4.420 nan 0.000 0.255 138 P C 0.007 177.073 177.300 -0.390 0.000 1.248 138 P CA 0.502 63.388 63.100 -0.357 0.000 0.807 138 P CB -0.130 31.293 31.700 -0.462 0.000 1.150 139 W N 0.138 121.363 121.300 -0.125 0.000 2.966 139 W HA 0.318 4.979 4.660 0.000 0.000 0.406 139 W C 1.874 178.344 176.519 -0.082 0.000 1.027 139 W CA -0.292 57.020 57.345 -0.056 0.000 1.930 139 W CB 0.181 29.629 29.460 -0.020 0.000 1.144 139 W HN 0.001 nan 8.180 nan 0.000 0.626 140 E N 0.457 120.683 120.200 0.043 0.000 2.130 140 E HA -0.244 4.107 4.350 0.000 0.000 0.196 140 E C 2.065 178.695 176.600 0.049 0.000 0.998 140 E CA 2.080 58.493 56.400 0.023 0.000 0.806 140 E CB 0.139 29.837 29.700 -0.005 0.000 0.738 140 E HN 0.200 nan 8.360 nan 0.000 0.459 141 T N -3.996 110.581 114.554 0.037 0.000 3.107 141 T HA 0.309 4.659 4.350 0.000 0.000 0.249 141 T C 1.315 176.063 174.700 0.081 0.000 1.096 141 T CA 0.538 62.661 62.100 0.038 0.000 1.012 141 T CB 0.778 69.647 68.868 0.002 0.000 0.977 141 T HN 0.339 nan 8.240 nan 0.000 0.527 142 G N 1.075 109.972 108.800 0.162 0.000 2.195 142 G HA2 -0.171 3.789 3.960 0.000 0.000 0.224 142 G HA3 -0.171 3.789 3.960 0.000 0.000 0.224 142 G C 0.254 175.370 174.900 0.361 0.000 0.990 142 G CA 0.229 45.467 45.100 0.229 0.000 0.639 142 G HN 1.250 nan 8.290 nan 0.000 0.514 143 T N -1.925 112.778 114.554 0.249 0.000 2.901 143 T HA 0.670 5.020 4.350 0.000 0.000 0.293 143 T C -0.590 173.943 174.700 -0.278 0.000 1.084 143 T CA -0.749 61.428 62.100 0.128 0.000 1.008 143 T CB 2.563 71.462 68.868 0.052 0.000 1.170 143 T HN 1.086 nan 8.240 nan 0.000 0.509 144 F N 2.030 121.482 119.950 -0.830 0.000 2.420 144 F HA 0.618 5.145 4.527 0.000 0.000 0.352 144 F C -0.879 174.615 175.800 -0.510 0.000 1.108 144 F CA -0.687 56.645 58.000 -1.113 0.000 1.162 144 F CB 0.720 38.951 39.000 -1.281 0.000 1.118 144 F HN 0.450 nan 8.300 nan 0.000 0.510 145 V N 6.354 125.590 119.914 -1.130 0.000 2.407 145 V HA 0.261 4.381 4.120 0.000 0.000 0.291 145 V C -0.609 174.929 176.094 -0.927 0.000 1.018 145 V CA -0.976 60.881 62.300 -0.739 0.000 0.842 145 V CB 1.428 33.003 31.823 -0.413 0.000 0.996 145 V HN 0.729 nan 8.190 nan 0.000 0.426 146 N N 3.460 121.801 118.700 -0.599 0.000 2.527 146 N HA 0.275 5.015 4.740 0.000 0.000 0.236 146 N C -0.290 175.200 175.510 -0.033 0.000 0.999 146 N CA -0.188 52.715 53.050 -0.246 0.000 0.935 146 N CB 1.486 39.996 38.487 0.040 0.000 1.132 146 N HN 0.726 nan 8.380 nan 0.000 0.511 147 S N 3.248 118.999 115.700 0.083 0.000 2.158 147 S HA 0.421 4.891 4.470 0.000 0.000 0.160 147 S C -2.666 171.921 174.600 -0.022 0.000 1.693 147 S CA -1.194 57.012 58.200 0.011 0.000 1.251 147 S CB 0.932 64.106 63.200 -0.043 0.000 1.153 147 S HN 0.346 nan 8.310 nan 0.000 0.439 148 P HA 0.211 nan 4.420 nan 0.000 0.271 148 P C 0.610 177.468 177.300 -0.738 0.000 1.218 148 P CA 0.098 62.516 63.100 -1.138 0.000 0.780 148 P CB 0.472 31.550 31.700 -1.036 0.000 0.901 149 T N -1.185 112.870 114.554 -0.831 0.000 2.816 149 T HA 0.206 4.556 4.350 0.000 0.000 0.282 149 T C 1.479 175.792 174.700 -0.646 0.000 0.993 149 T CA -0.693 61.089 62.100 -0.530 0.000 0.994 149 T CB 0.716 69.404 68.868 -0.300 0.000 1.025 149 T HN 0.498 nan 8.240 nan 0.000 0.529 150 R N -0.010 120.010 120.500 -0.800 0.000 2.152 150 R HA -0.058 4.282 4.340 0.000 0.000 0.232 150 R C 1.620 177.100 176.300 -1.366 0.000 1.117 150 R CA 1.500 56.928 56.100 -1.120 0.000 0.981 150 R CB -0.919 28.572 30.300 -1.349 0.000 0.870 150 R HN 0.651 nan 8.270 nan 0.000 0.451 151 F N 1.170 120.653 119.950 -0.778 0.000 2.451 151 F HA -0.044 4.483 4.527 0.000 0.000 0.299 151 F C 2.295 177.906 175.800 -0.315 0.000 1.101 151 F CA 0.454 58.025 58.000 -0.716 0.000 1.436 151 F CB -0.043 38.499 39.000 -0.764 0.000 1.074 151 F HN -0.195 nan 8.300 nan 0.000 0.553 152 V N 0.061 119.839 119.914 -0.226 0.000 2.270 152 V HA -0.289 3.831 4.120 0.000 0.000 0.245 152 V C 2.337 178.421 176.094 -0.017 0.000 1.043 152 V CA 2.191 64.439 62.300 -0.087 0.000 1.014 152 V CB -0.545 31.050 31.823 -0.379 0.000 0.645 152 V HN 0.290 nan 8.190 nan 0.000 0.447 153 E N -0.961 119.153 120.200 -0.144 0.000 2.150 153 E HA -0.212 4.138 4.350 0.000 0.000 0.193 153 E C 2.222 178.884 176.600 0.103 0.000 0.985 153 E CA 1.193 57.558 56.400 -0.059 0.000 0.814 153 E CB -0.081 29.571 29.700 -0.079 0.000 0.752 153 E HN 0.648 nan 8.360 nan 0.000 0.466 154 Y N -0.017 120.265 120.300 -0.030 0.000 2.224 154 Y HA -0.087 4.463 4.550 0.000 0.000 0.289 154 Y C 2.264 178.320 175.900 0.261 0.000 1.146 154 Y CA 0.811 58.983 58.100 0.119 0.000 1.182 154 Y CB -1.118 37.455 38.460 0.189 0.000 0.983 154 Y HN 0.143 nan 8.280 nan 0.000 0.524 155 A N -0.072 123.049 122.820 0.501 0.000 1.933 155 A HA -0.222 4.098 4.320 0.000 0.000 0.218 155 A C 2.285 179.893 177.584 0.039 0.000 1.175 155 A CA 1.707 54.003 52.037 0.431 0.000 0.628 155 A CB -0.701 18.654 19.000 0.591 0.000 0.814 155 A HN 0.490 nan 8.150 nan 0.000 0.444 156 E N -0.345 119.637 120.200 -0.363 0.000 2.077 156 E HA -0.171 4.179 4.350 0.000 0.000 0.193 156 E C 1.966 178.393 176.600 -0.288 0.000 0.989 156 E CA 1.086 56.975 56.400 -0.852 0.000 0.800 156 E CB -0.168 29.023 29.700 -0.848 0.000 0.746 156 E HN 0.475 nan 8.360 nan 0.000 0.452 157 L N 0.858 122.016 121.223 -0.108 0.000 2.017 157 L HA -0.143 4.198 4.340 0.000 0.000 0.208 157 L C 2.329 179.187 176.870 -0.020 0.000 1.073 157 L CA 2.270 57.084 54.840 -0.042 0.000 0.745 157 L CB -1.310 40.745 42.059 -0.007 0.000 0.894 157 L HN 0.234 nan 8.230 nan 0.000 0.432 158 A N -0.027 122.809 122.820 0.026 0.000 1.933 158 A HA -0.131 4.189 4.320 0.000 0.000 0.218 158 A C 2.482 180.082 177.584 0.027 0.000 1.175 158 A CA 1.922 53.974 52.037 0.026 0.000 0.628 158 A CB -0.837 18.198 19.000 0.057 0.000 0.814 158 A HN 0.612 nan 8.150 nan 0.000 0.444 159 A N -0.365 122.483 122.820 0.046 0.000 1.898 159 A HA -0.162 4.158 4.320 0.000 0.000 0.216 159 A C 2.031 179.643 177.584 0.046 0.000 1.181 159 A CA 1.791 53.876 52.037 0.081 0.000 0.620 159 A CB -0.505 18.591 19.000 0.160 0.000 0.819 159 A HN 0.694 nan 8.150 nan 0.000 0.442 160 E N -0.231 119.975 120.200 0.009 0.000 2.051 160 E HA -0.131 4.219 4.350 0.000 0.000 0.192 160 E C 1.829 178.430 176.600 0.002 0.000 0.991 160 E CA 1.483 57.886 56.400 0.005 0.000 0.799 160 E CB -0.129 29.562 29.700 -0.016 0.000 0.748 160 E HN 0.285 nan 8.360 nan 0.000 0.449 161 V N 0.998 120.906 119.914 -0.009 0.000 2.358 161 V HA -0.198 3.922 4.120 0.000 0.000 0.246 161 V C 2.311 178.397 176.094 -0.014 0.000 1.047 161 V CA 1.815 64.104 62.300 -0.018 0.000 1.035 161 V CB -0.460 31.343 31.823 -0.033 0.000 0.658 161 V HN 0.457 nan 8.190 nan 0.000 0.452 162 A N -0.698 122.119 122.820 -0.006 0.000 2.169 162 A HA 0.365 4.685 4.320 0.000 0.000 0.212 162 A C 1.876 179.467 177.584 0.012 0.000 1.153 162 A CA 0.961 52.994 52.037 -0.006 0.000 0.756 162 A CB -0.500 18.497 19.000 -0.006 0.000 0.813 162 A HN 1.278 nan 8.150 nan 0.000 0.471 163 G N -0.669 108.145 108.800 0.024 0.000 2.225 163 G HA2 -0.073 3.887 3.960 0.000 0.000 0.264 163 G HA3 -0.073 3.887 3.960 0.000 0.000 0.264 163 G C 0.281 175.213 174.900 0.053 0.000 1.060 163 G CA 0.789 45.909 45.100 0.033 0.000 0.833 163 G HN 1.749 nan 8.290 nan 0.000 0.498 164 V N -4.485 115.473 119.914 0.074 0.000 3.229 164 V HA 0.904 5.025 4.120 0.000 0.000 0.310 164 V C 0.347 176.521 176.094 0.133 0.000 1.206 164 V CA -1.363 60.999 62.300 0.103 0.000 1.051 164 V CB 1.655 33.548 31.823 0.117 0.000 1.183 164 V HN 0.267 nan 8.190 nan 0.000 0.466 165 E N 0.151 120.443 120.200 0.155 0.000 2.313 165 E HA 0.395 4.746 4.350 0.000 0.000 0.272 165 E C -1.800 174.947 176.600 0.245 0.000 1.038 165 E CA -0.309 56.194 56.400 0.171 0.000 0.863 165 E CB 1.545 31.330 29.700 0.142 0.000 1.060 165 E HN 0.683 nan 8.360 nan 0.000 0.402 166 Y N 1.605 121.963 120.300 0.097 0.000 2.376 166 Y HA 0.409 4.959 4.550 0.000 0.000 0.340 166 Y C -1.362 174.589 175.900 0.086 0.000 0.965 166 Y CA -0.875 57.294 58.100 0.115 0.000 1.078 166 Y CB 1.121 39.649 38.460 0.113 0.000 1.193 166 Y HN 0.215 nan 8.280 nan 0.000 0.452 167 V N 5.722 125.302 119.914 -0.557 0.000 2.487 167 V HA 0.203 4.323 4.120 0.000 0.000 0.298 167 V C -0.807 174.801 176.094 -0.809 0.000 1.028 167 V CA -0.913 61.031 62.300 -0.593 0.000 0.860 167 V CB 1.654 33.246 31.823 -0.385 0.000 0.991 167 V HN 0.736 nan 8.190 nan 0.000 0.427 168 D N 2.429 122.483 120.400 -0.577 0.000 2.558 168 D HA 0.098 4.739 4.640 0.000 0.000 0.221 168 D C 1.192 177.598 176.300 0.176 0.000 1.143 168 D CA 0.216 54.128 54.000 -0.147 0.000 1.010 168 D CB -0.044 40.843 40.800 0.145 0.000 1.068 168 D HN 0.715 nan 8.370 nan 0.000 0.511 169 H N 2.561 121.653 119.070 0.036 0.000 2.387 169 H HA -0.146 4.410 4.556 0.000 0.000 0.299 169 H C 1.692 177.083 175.328 0.106 0.000 1.090 169 H CA 0.761 56.842 56.048 0.055 0.000 1.332 169 H CB 0.176 29.986 29.762 0.080 0.000 1.386 169 H HN 0.558 nan 8.280 nan 0.000 0.516 170 W N 1.559 122.901 121.300 0.070 0.000 2.301 170 W HA -0.237 4.423 4.660 0.000 0.000 0.325 170 W C 2.092 178.607 176.519 -0.006 0.000 1.250 170 W CA 2.013 59.351 57.345 -0.011 0.000 1.261 170 W CB -0.625 28.858 29.460 0.038 0.000 1.157 170 W HN 0.170 nan 8.180 nan 0.000 0.473 171 S N -0.200 115.704 115.700 0.339 0.000 2.383 171 S HA -0.198 4.272 4.470 0.000 0.000 0.227 171 S C 1.487 176.033 174.600 -0.089 0.000 1.026 171 S CA 1.528 59.828 58.200 0.166 0.000 0.981 171 S CB -0.812 62.480 63.200 0.153 0.000 0.818 171 S HN 0.295 nan 8.310 nan 0.000 0.472 172 Y N 1.173 121.448 120.300 -0.042 0.000 2.242 172 Y HA -0.061 4.489 4.550 0.000 0.000 0.291 172 Y C 2.400 178.188 175.900 -0.187 0.000 1.137 172 Y CA 0.563 58.606 58.100 -0.094 0.000 1.181 172 Y CB -0.486 37.917 38.460 -0.094 0.000 0.989 172 Y HN 0.049 nan 8.280 nan 0.000 0.527 173 V N -0.330 119.472 119.914 -0.187 0.000 2.307 173 V HA -0.259 3.861 4.120 0.000 0.000 0.245 173 V C 1.834 177.597 176.094 -0.552 0.000 1.045 173 V CA 2.082 64.083 62.300 -0.498 0.000 1.024 173 V CB -0.476 30.914 31.823 -0.721 0.000 0.651 173 V HN 0.275 nan 8.190 nan 0.000 0.449 174 D N -0.387 119.752 120.400 -0.436 0.000 2.178 174 D HA -0.131 4.510 4.640 0.000 0.000 0.201 174 D C 2.432 178.734 176.300 0.003 0.000 0.980 174 D CA 1.532 55.434 54.000 -0.164 0.000 0.842 174 D CB -0.118 40.560 40.800 -0.204 0.000 0.948 174 D HN 0.375 nan 8.370 nan 0.000 0.472 175 S N -0.445 115.195 115.700 -0.100 0.000 2.356 175 S HA -0.150 4.320 4.470 0.000 0.000 0.223 175 S C 1.932 176.489 174.600 -0.071 0.000 1.032 175 S CA 0.667 58.800 58.200 -0.112 0.000 1.005 175 S CB -0.237 62.853 63.200 -0.184 0.000 0.867 175 S HN 0.184 nan 8.310 nan 0.000 0.449 176 I N 0.726 121.268 120.570 -0.047 0.000 2.353 176 I HA 0.008 4.178 4.170 0.000 0.000 0.248 176 I C 1.694 177.930 176.117 0.199 0.000 1.119 176 I CA 1.149 62.473 61.300 0.039 0.000 1.417 176 I CB -0.587 37.428 38.000 0.026 0.000 1.078 176 I HN 0.319 nan 8.210 nan 0.000 0.421 177 Y N 0.834 121.208 120.300 0.123 0.000 2.224 177 Y HA -0.239 4.311 4.550 0.000 0.000 0.289 177 Y C 2.605 178.699 175.900 0.323 0.000 1.146 177 Y CA 1.457 59.725 58.100 0.281 0.000 1.182 177 Y CB -1.101 37.584 38.460 0.376 0.000 0.983 177 Y HN 0.370 nan 8.280 nan 0.000 0.524 178 E N -0.189 120.063 120.200 0.088 0.000 2.077 178 E HA -0.204 4.147 4.350 0.000 0.000 0.193 178 E C 2.065 178.684 176.600 0.031 0.000 0.989 178 E CA 2.156 58.330 56.400 -0.377 0.000 0.800 178 E CB 0.006 29.092 29.700 -1.023 0.000 0.746 178 E HN 0.539 nan 8.360 nan 0.000 0.452 179 T N -1.269 113.297 114.554 0.018 0.000 2.985 179 T HA -0.028 4.323 4.350 0.000 0.000 0.266 179 T C 1.973 176.696 174.700 0.039 0.000 1.076 179 T CA 0.541 62.656 62.100 0.024 0.000 1.135 179 T CB -0.224 68.646 68.868 0.004 0.000 0.890 179 T HN 0.121 nan 8.240 nan 0.000 0.480 180 L N 0.929 122.199 121.223 0.078 0.000 2.156 180 L HA 0.304 4.644 4.340 0.000 0.000 0.208 180 L C 1.664 178.435 176.870 -0.164 0.000 1.095 180 L CA 0.769 55.611 54.840 0.003 0.000 0.770 180 L CB -1.067 41.041 42.059 0.082 0.000 0.914 180 L HN 0.746 nan 8.230 nan 0.000 0.439 181 G N -0.277 108.360 108.800 -0.271 0.000 2.663 181 G HA2 -0.292 3.668 3.960 0.000 0.000 0.686 181 G HA3 -0.292 3.668 3.960 0.000 0.000 0.686 181 G C 0.037 174.075 174.900 -1.437 0.000 1.288 181 G CA -0.009 44.633 45.100 -0.763 0.000 0.836 181 G HN 0.177 nan 8.290 nan 0.000 0.584 182 N N 0.076 117.707 118.700 -1.782 0.000 2.043 182 N HA 0.025 4.766 4.740 0.000 0.000 0.193 182 N C 2.746 177.859 175.510 -0.660 0.000 1.037 182 N CA 3.484 55.718 53.050 -1.360 0.000 0.851 182 N CB -0.369 37.716 38.487 -0.669 0.000 1.027 182 N HN 1.406 nan 8.380 nan 0.000 0.422 183 A N -0.791 121.746 122.820 -0.472 0.000 1.877 183 A HA -0.106 4.215 4.320 0.000 0.000 0.216 183 A C 2.358 179.738 177.584 -0.341 0.000 1.186 183 A CA 2.170 54.023 52.037 -0.307 0.000 0.620 183 A CB -1.287 17.579 19.000 -0.224 0.000 0.822 183 A HN 0.452 nan 8.150 nan 0.000 0.443 184 T N -0.371 113.937 114.554 -0.410 0.000 2.777 184 T HA -0.098 4.252 4.350 0.000 0.000 0.266 184 T C 1.888 176.115 174.700 -0.788 0.000 1.040 184 T CA 1.594 63.398 62.100 -0.493 0.000 1.141 184 T CB -0.381 68.252 68.868 -0.392 0.000 0.868 184 T HN 0.147 nan 8.240 nan 0.000 0.444 185 V N 2.524 122.049 119.914 -0.649 0.000 2.427 185 V HA -0.144 3.976 4.120 0.000 0.000 0.248 185 V C 2.443 178.397 176.094 -0.233 0.000 1.051 185 V CA 1.289 63.262 62.300 -0.544 0.000 1.048 185 V CB -0.573 31.077 31.823 -0.287 0.000 0.666 185 V HN 0.490 nan 8.190 nan 0.000 0.456 186 N N 0.885 119.479 118.700 -0.176 0.000 2.205 186 N HA -0.152 4.588 4.740 0.000 0.000 0.186 186 N C 2.109 177.625 175.510 0.010 0.000 1.015 186 N CA 1.811 54.863 53.050 0.004 0.000 0.862 186 N CB -0.185 38.284 38.487 -0.031 0.000 0.986 186 N HN 0.654 nan 8.380 nan 0.000 0.429 187 S N -0.290 115.315 115.700 -0.157 0.000 2.474 187 S HA -0.075 4.396 4.470 0.000 0.000 0.235 187 S C 1.643 176.246 174.600 0.005 0.000 0.997 187 S CA 0.417 58.556 58.200 -0.102 0.000 0.949 187 S CB -0.668 62.436 63.200 -0.160 0.000 0.766 187 S HN 0.447 nan 8.310 nan 0.000 0.517 188 Y N -0.123 120.125 120.300 -0.086 0.000 2.546 188 Y HA 0.281 4.832 4.550 0.001 0.000 0.287 188 Y C 0.029 175.628 175.900 -0.501 0.000 1.158 188 Y CA -0.388 57.532 58.100 -0.299 0.000 1.307 188 Y CB 0.058 38.258 38.460 -0.432 0.000 1.036 188 Y HN 0.260 nan 8.280 nan 0.000 0.532 189 F N 1.142 121.166 119.950 0.124 0.000 2.449 189 F HA 0.297 4.824 4.527 0.000 0.000 0.344 189 F C -1.757 174.090 175.800 0.079 0.000 1.180 189 F CA -2.302 55.760 58.000 0.103 0.000 1.209 189 F CB 0.834 39.885 39.000 0.085 0.000 1.440 189 F HN -0.108 nan 8.300 nan 0.000 0.526 190 P HA -0.078 nan 4.420 nan 0.000 0.222 190 P C 1.088 178.458 177.300 0.117 0.000 1.153 190 P CA 1.413 64.582 63.100 0.115 0.000 0.798 190 P CB 0.468 32.214 31.700 0.075 0.000 0.796 191 I N -4.106 116.551 120.570 0.145 0.000 4.526 191 I HA 0.344 4.515 4.170 0.000 0.000 0.330 191 I C -0.621 175.569 176.117 0.121 0.000 1.323 191 I CA -0.442 60.926 61.300 0.114 0.000 1.218 191 I CB 0.394 38.452 38.000 0.098 0.000 1.233 191 I HN -0.126 nan 8.210 nan 0.000 0.430 192 D N -0.528 119.976 120.400 0.174 0.000 2.792 192 D HA 0.095 4.736 4.640 0.000 0.000 0.335 192 D C -0.020 176.402 176.300 0.203 0.000 1.353 192 D CA -0.386 53.686 54.000 0.120 0.000 0.839 192 D CB 0.061 40.938 40.800 0.127 0.000 1.396 192 D HN 0.249 nan 8.370 nan 0.000 0.479 193 H N -2.528 116.566 119.070 0.040 0.000 2.517 193 H HA 0.396 4.953 4.556 0.000 0.000 0.282 193 H C -0.171 175.085 175.328 -0.119 0.000 1.023 193 H CA -0.266 55.703 56.048 -0.131 0.000 1.169 193 H CB 0.231 29.887 29.762 -0.176 0.000 1.454 193 H HN 0.264 nan 8.280 nan 0.000 0.556 194 T N -0.861 113.862 114.554 0.282 0.000 3.098 194 T HA 0.049 4.400 4.350 0.000 0.000 0.246 194 T C 0.021 174.761 174.700 0.066 0.000 0.983 194 T CA -0.005 62.125 62.100 0.051 0.000 1.094 194 T CB 0.055 68.726 68.868 -0.327 0.000 1.035 194 T HN 0.449 nan 8.240 nan 0.000 0.456 195 H N 2.361 121.618 119.070 0.311 0.000 2.527 195 H HA 0.445 5.001 4.556 0.000 0.000 0.321 195 H C 0.325 175.671 175.328 0.031 0.000 1.087 195 H CA -0.358 55.775 56.048 0.141 0.000 1.337 195 H CB 0.707 30.524 29.762 0.092 0.000 1.440 195 H HN 0.172 nan 8.280 nan 0.000 0.490 196 T N 0.422 114.976 114.554 0.000 0.000 2.882 196 T HA 0.316 4.666 4.350 0.000 0.000 0.287 196 T C 0.653 175.284 174.700 -0.115 0.000 0.992 196 T CA -1.136 60.807 62.100 -0.261 0.000 1.076 196 T CB 1.208 69.923 68.868 -0.254 0.000 0.961 196 T HN 0.658 nan 8.240 nan 0.000 0.490 197 S N 2.257 117.869 115.700 -0.145 0.000 2.587 197 S HA 0.178 4.648 4.470 0.000 0.000 0.260 197 S C -1.674 172.863 174.600 -0.106 0.000 1.353 197 S CA -0.963 57.196 58.200 -0.067 0.000 0.995 197 S CB -0.117 63.068 63.200 -0.024 0.000 0.912 197 S HN 0.502 nan 8.310 nan 0.000 0.568 198 P HA -0.078 nan 4.420 nan 0.000 0.216 198 P C 1.620 178.736 177.300 -0.308 0.000 1.153 198 P CA 2.042 65.086 63.100 -0.094 0.000 0.858 198 P CB -0.299 31.428 31.700 0.044 0.000 0.789 199 A N -0.295 122.392 122.820 -0.222 0.000 1.902 199 A HA -0.082 4.238 4.320 0.000 0.000 0.217 199 A C 2.497 179.710 177.584 -0.618 0.000 1.181 199 A CA 2.070 53.934 52.037 -0.288 0.000 0.623 199 A CB -1.877 17.087 19.000 -0.060 0.000 0.818 199 A HN 0.279 nan 8.150 nan 0.000 0.443 200 G N -0.542 107.788 108.800 -0.784 0.000 2.418 200 G HA2 0.014 3.974 3.960 0.000 0.000 0.217 200 G HA3 0.014 3.974 3.960 0.000 0.000 0.217 200 G C 1.735 176.332 174.900 -0.505 0.000 1.158 200 G CA 1.412 45.898 45.100 -1.023 0.000 0.771 200 G HN 0.794 nan 8.290 nan 0.000 0.545 201 A N 0.905 123.500 122.820 -0.374 0.000 1.902 201 A HA -0.049 4.271 4.320 0.000 0.000 0.217 201 A C 2.163 179.550 177.584 -0.328 0.000 1.181 201 A CA 2.259 54.163 52.037 -0.221 0.000 0.623 201 A CB -0.429 18.519 19.000 -0.086 0.000 0.818 201 A HN 0.428 nan 8.150 nan 0.000 0.443 202 E N 0.056 119.868 120.200 -0.647 0.000 2.051 202 E HA -0.133 4.217 4.350 0.000 0.000 0.192 202 E C 1.775 178.274 176.600 -0.169 0.000 0.991 202 E CA 1.729 57.876 56.400 -0.421 0.000 0.799 202 E CB -0.505 28.954 29.700 -0.401 0.000 0.748 202 E HN 0.227 nan 8.360 nan 0.000 0.449 203 V N -0.057 119.718 119.914 -0.231 0.000 2.287 203 V HA -0.262 3.858 4.120 0.000 0.000 0.248 203 V C 2.436 178.452 176.094 -0.130 0.000 1.053 203 V CA 1.691 63.906 62.300 -0.142 0.000 1.027 203 V CB -0.459 31.273 31.823 -0.152 0.000 0.646 203 V HN 0.223 nan 8.190 nan 0.000 0.447 204 V N 0.111 119.937 119.914 -0.146 0.000 2.343 204 V HA -0.246 3.874 4.120 0.000 0.000 0.247 204 V C 2.660 178.669 176.094 -0.142 0.000 1.051 204 V CA 1.969 64.171 62.300 -0.162 0.000 1.036 204 V CB -1.058 30.677 31.823 -0.145 0.000 0.654 204 V HN 0.568 nan 8.190 nan 0.000 0.451 205 A N -0.275 122.526 122.820 -0.032 0.000 1.877 205 A HA -0.242 4.078 4.320 0.000 0.000 0.216 205 A C 2.158 179.653 177.584 -0.150 0.000 1.186 205 A CA 1.859 53.922 52.037 0.043 0.000 0.620 205 A CB -0.498 18.722 19.000 0.368 0.000 0.822 205 A HN 0.612 nan 8.150 nan 0.000 0.443 206 E N -0.227 119.857 120.200 -0.194 0.000 2.118 206 E HA -0.143 4.207 4.350 0.000 0.000 0.195 206 E C 2.239 178.534 176.600 -0.508 0.000 0.992 206 E CA 1.007 57.119 56.400 -0.479 0.000 0.804 206 E CB -0.292 29.294 29.700 -0.190 0.000 0.741 206 E HN 0.630 nan 8.360 nan 0.000 0.458 207 A N 0.788 123.448 122.820 -0.267 0.000 1.969 207 A HA -0.164 4.156 4.320 0.000 0.000 0.218 207 A C 1.929 179.338 177.584 -0.293 0.000 1.169 207 A CA 0.829 52.753 52.037 -0.189 0.000 0.635 207 A CB -0.628 18.320 19.000 -0.086 0.000 0.810 207 A HN 0.320 nan 8.150 nan 0.000 0.445 208 F N 0.681 120.269 119.950 -0.603 0.000 2.095 208 F HA -0.157 4.370 4.527 0.000 0.000 0.298 208 F C 1.860 177.269 175.800 -0.652 0.000 1.104 208 F CA 1.844 59.305 58.000 -0.898 0.000 1.232 208 F CB -0.225 37.962 39.000 -1.355 0.000 0.987 208 F HN 0.146 nan 8.300 nan 0.000 0.475 209 L N -0.161 120.710 121.223 -0.587 0.000 2.141 209 L HA -0.173 4.167 4.340 0.000 0.000 0.209 209 L C 2.398 178.870 176.870 -0.664 0.000 1.094 209 L CA 1.302 55.739 54.840 -0.672 0.000 0.763 209 L CB -0.702 40.840 42.059 -0.862 0.000 0.908 209 L HN 0.059 nan 8.230 nan 0.000 0.437 210 K N 0.878 120.887 120.400 -0.651 0.000 2.032 210 K HA -0.167 4.153 4.320 0.000 0.000 0.209 210 K C 2.085 178.311 176.600 -0.623 0.000 1.048 210 K CA 1.650 57.697 56.287 -0.399 0.000 0.927 210 K CB -0.368 32.018 32.500 -0.191 0.000 0.712 210 K HN 0.225 nan 8.250 nan 0.000 0.441 211 A N -0.001 122.196 122.820 -1.037 0.000 1.908 211 A HA -0.129 4.191 4.320 0.000 0.000 0.218 211 A C 2.339 179.432 177.584 -0.820 0.000 1.181 211 A CA 1.905 53.083 52.037 -1.431 0.000 0.627 211 A CB -0.844 17.369 19.000 -1.311 0.000 0.818 211 A HN 0.140 nan 8.150 nan 0.000 0.445 212 V N -0.364 119.096 119.914 -0.757 0.000 2.287 212 V HA -0.250 3.870 4.120 0.000 0.000 0.248 212 V C 2.602 178.504 176.094 -0.320 0.000 1.053 212 V CA 2.125 64.106 62.300 -0.531 0.000 1.027 212 V CB -0.743 30.754 31.823 -0.543 0.000 0.646 212 V HN 0.391 nan 8.190 nan 0.000 0.447 213 V N -1.192 118.558 119.914 -0.274 0.000 2.343 213 V HA -0.279 3.841 4.120 0.000 0.000 0.247 213 V C 2.482 178.504 176.094 -0.119 0.000 1.051 213 V CA 2.219 64.436 62.300 -0.139 0.000 1.036 213 V CB -0.758 31.027 31.823 -0.063 0.000 0.654 213 V HN 0.644 nan 8.190 nan 0.000 0.451 214 c N -0.180 118.325 118.600 -0.159 0.000 2.435 214 c HA -0.096 4.474 4.570 0.000 0.000 0.279 214 c C 2.776 176.831 174.090 -0.059 0.000 1.321 214 c CA 1.564 57.851 56.329 -0.070 0.000 1.752 214 c CB -1.142 41.365 42.510 -0.006 0.000 1.959 214 c HN 0.624 nan 8.230 nan 0.000 0.500 215 T N -0.957 113.522 114.554 -0.125 0.000 3.065 215 T HA 0.267 4.617 4.350 0.000 0.000 0.252 215 T C 1.567 176.232 174.700 -0.058 0.000 1.099 215 T CA 1.047 63.101 62.100 -0.077 0.000 1.063 215 T CB 0.063 68.850 68.868 -0.135 0.000 0.948 215 T HN 0.685 nan 8.240 nan 0.000 0.506 216 G N 2.604 111.360 108.800 -0.073 0.000 2.160 216 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 216 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 216 G C 0.194 175.073 174.900 -0.036 0.000 1.022 216 G CA 0.142 45.216 45.100 -0.043 0.000 0.741 216 G HN 0.503 nan 8.290 nan 0.000 0.508 217 T N 0.925 115.435 114.554 -0.074 0.000 2.932 217 T HA 0.363 4.714 4.350 0.000 0.000 0.312 217 T C 2.025 176.723 174.700 -0.003 0.000 1.071 217 T CA 0.651 62.723 62.100 -0.046 0.000 1.128 217 T CB 1.248 70.039 68.868 -0.128 0.000 0.984 217 T HN 1.129 nan 8.240 nan 0.000 0.549 218 S N 2.155 117.900 115.700 0.074 0.000 2.400 218 S HA -0.147 4.323 4.470 0.000 0.000 0.232 218 S C 1.928 176.617 174.600 0.148 0.000 1.025 218 S CA 0.764 59.054 58.200 0.151 0.000 0.993 218 S CB -0.615 62.735 63.200 0.249 0.000 0.808 218 S HN 0.515 nan 8.310 nan 0.000 0.478 219 L N 2.922 124.150 121.223 0.009 0.000 2.349 219 L HA -0.093 4.248 4.340 0.000 0.000 0.220 219 L C 2.405 179.185 176.870 -0.150 0.000 1.130 219 L CA 1.796 56.467 54.840 -0.281 0.000 0.791 219 L CB -0.704 41.173 42.059 -0.304 0.000 0.918 219 L HN 0.554 nan 8.230 nan 0.000 0.444 220 K N -1.982 118.376 120.400 -0.070 0.000 2.218 220 K HA -0.164 4.157 4.320 0.000 0.000 0.205 220 K C 1.790 178.386 176.600 -0.007 0.000 1.046 220 K CA 1.705 57.968 56.287 -0.042 0.000 0.933 220 K CB -0.675 31.806 32.500 -0.031 0.000 0.728 220 K HN 0.261 nan 8.250 nan 0.000 0.454 221 S N 0.904 116.618 115.700 0.022 0.000 2.442 221 S HA -0.072 4.398 4.470 0.000 0.000 0.236 221 S C 1.683 176.309 174.600 0.043 0.000 1.007 221 S CA 1.289 59.521 58.200 0.053 0.000 0.965 221 S CB -0.071 63.198 63.200 0.115 0.000 0.773 221 S HN 0.479 nan 8.310 nan 0.000 0.504 222 V N -1.856 118.062 119.914 0.005 0.000 3.380 222 V HA 0.466 4.586 4.120 0.000 0.000 0.307 222 V C 0.200 176.301 176.094 0.012 0.000 1.434 222 V CA -0.324 61.980 62.300 0.007 0.000 1.075 222 V CB -0.376 31.442 31.823 -0.008 0.000 0.954 222 V HN 0.248 nan 8.190 nan 0.000 0.444 223 L N 2.279 123.514 121.223 0.019 0.000 2.380 223 L HA 0.303 4.644 4.340 0.000 0.000 0.273 223 L C 1.796 178.713 176.870 0.078 0.000 1.138 223 L CA 0.701 55.579 54.840 0.064 0.000 0.832 223 L CB 2.003 44.095 42.059 0.056 0.000 1.124 223 L HN 0.554 nan 8.230 nan 0.000 0.454 224 T N -1.312 113.313 114.554 0.119 0.000 3.081 224 T HA 0.040 4.390 4.350 0.000 0.000 0.255 224 T C 0.629 175.374 174.700 0.075 0.000 1.113 224 T CA 0.250 62.407 62.100 0.096 0.000 1.082 224 T CB 0.157 69.091 68.868 0.110 0.000 0.939 224 T HN 0.587 nan 8.240 nan 0.000 0.506 225 T N 0.628 115.230 114.554 0.080 0.000 2.830 225 T HA 0.464 4.814 4.350 0.000 0.000 0.322 225 T C -0.074 174.591 174.700 -0.059 0.000 1.501 225 T CA 0.018 62.097 62.100 -0.035 0.000 1.036 225 T CB 1.668 70.474 68.868 -0.103 0.000 1.379 225 T HN 0.166 nan 8.240 nan 0.000 0.493 226 T N -0.655 113.807 114.554 -0.153 0.000 3.132 226 T HA 0.330 4.681 4.350 0.000 0.000 0.274 226 T C 0.700 175.209 174.700 -0.317 0.000 1.011 226 T CA -0.100 61.941 62.100 -0.098 0.000 0.899 226 T CB 0.236 69.096 68.868 -0.014 0.000 1.089 226 T HN 0.438 nan 8.240 nan 0.000 0.543 227 S N 1.533 116.854 115.700 -0.631 0.000 2.681 227 S HA 0.585 5.056 4.470 0.000 0.000 0.313 227 S C -1.079 172.986 174.600 -0.892 0.000 1.137 227 S CA -0.729 57.141 58.200 -0.550 0.000 1.045 227 S CB -1.015 61.963 63.200 -0.370 0.000 1.208 227 S HN 0.429 nan 8.310 nan 0.000 0.523 228 F N 2.808 122.707 119.950 -0.084 0.000 2.591 228 F HA 0.382 4.909 4.527 0.000 0.000 0.309 228 F C 0.323 176.092 175.800 -0.051 0.000 1.098 228 F CA -1.167 56.777 58.000 -0.093 0.000 0.937 228 F CB 1.348 40.264 39.000 -0.140 0.000 1.250 228 F HN 0.428 nan 8.300 nan 0.000 0.447 229 E N 1.728 122.014 120.200 0.144 0.000 2.376 229 E HA 0.634 4.985 4.350 0.000 0.000 0.254 229 E C 0.415 177.069 176.600 0.089 0.000 1.213 229 E CA 0.107 56.558 56.400 0.085 0.000 0.945 229 E CB 1.117 30.855 29.700 0.064 0.000 1.057 229 E HN 0.931 nan 8.360 nan 0.000 0.479 230 G N -0.548 108.288 108.800 0.061 0.000 2.610 230 G HA2 -0.102 3.858 3.960 0.000 0.000 0.304 230 G HA3 -0.102 3.858 3.960 0.000 0.000 0.304 230 G C -0.622 174.311 174.900 0.055 0.000 1.309 230 G CA -0.124 45.008 45.100 0.053 0.000 0.906 230 G HN 0.829 nan 8.290 nan 0.000 0.521 231 T N -1.419 113.164 114.554 0.048 0.000 2.901 231 T HA 0.564 4.914 4.350 0.000 0.000 0.293 231 T C 0.330 175.082 174.700 0.087 0.000 1.084 231 T CA 0.301 62.428 62.100 0.045 0.000 1.008 231 T CB 0.980 69.851 68.868 0.005 0.000 1.170 231 T HN 1.224 nan 8.240 nan 0.000 0.509 232 c N 3.492 122.150 118.600 0.097 0.000 2.601 232 c HA 0.573 5.143 4.570 0.000 0.000 0.409 232 c C 0.610 174.722 174.090 0.036 0.000 1.293 232 c CA -0.783 55.639 56.329 0.155 0.000 2.101 232 c CB -1.076 41.507 42.510 0.121 0.000 2.639 232 c HN 0.688 nan 8.230 nan 0.000 0.592 233 L N 0.000 121.217 121.223 -0.011 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.773 54.840 -0.112 0.000 0.813 233 L CB 0.000 41.841 42.059 -0.363 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502