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 1kev_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLGIN KLGWIEKERP VAGSYDAIVR PLAVSPCTSD IHTVFEGALG DATA SEQUENCE DRKNMILGHE AVGEVVEVGS EVKDFKPGDR VIVPCTTPDW RSLEVQAGFQ DATA SEQUENCE QHSNGMLAGW KFSNFKDGVF GEYFHVNDAD MNLAILPKDM PLENAVMITD DATA SEQUENCE MMTTGFHGAE LADIQMGSSV VVIGIGAVGL MGIAGAKLRG AGRIIGVGSR DATA SEQUENCE PICVEAAKFY GATDILNYKN GHIVDQVMKL TNGKGVDRVI MAGGGSETLS DATA SEQUENCE QAVSMVKPGG IISNINYHGS GDALLIPRVE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RAEMLRDMVV YNRVDLSKLV THVYHGFDHI EEALLLMKDK PKDLIKAVVI DATA SEQUENCE L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.428 176.300 0.213 0.000 1.140 1 M CA 0.000 55.425 55.300 0.208 0.000 0.988 1 M CB 0.000 32.752 32.600 0.253 0.000 1.302 2 K N 2.162 122.722 120.400 0.268 0.000 2.295 2 K HA 1.029 5.349 4.320 0.000 0.000 0.239 2 K C -0.607 176.271 176.600 0.465 0.000 0.991 2 K CA -0.773 55.712 56.287 0.331 0.000 0.845 2 K CB 2.509 35.191 32.500 0.302 0.000 1.197 2 K HN 0.784 nan 8.250 nan 0.000 0.441 3 G N 0.571 109.664 108.800 0.489 0.000 2.632 3 G HA2 0.389 4.349 3.960 0.000 0.000 0.292 3 G HA3 0.389 4.349 3.960 0.000 0.000 0.292 3 G C -2.220 172.719 174.900 0.065 0.000 1.465 3 G CA -0.867 44.449 45.100 0.360 0.000 0.824 3 G HN 0.454 nan 8.290 nan 0.000 0.509 4 F N 1.962 121.562 119.950 -0.583 0.000 2.390 4 F HA 0.718 5.245 4.527 0.000 0.000 0.361 4 F C 0.466 176.063 175.800 -0.338 0.000 1.124 4 F CA -0.297 57.177 58.000 -0.878 0.000 1.149 4 F CB 0.769 38.996 39.000 -1.288 0.000 1.160 4 F HN 0.708 nan 8.300 nan 0.000 0.501 5 A N 6.438 128.895 122.820 -0.604 0.000 2.437 5 A HA 0.674 4.994 4.320 0.000 0.000 0.288 5 A C -1.014 176.280 177.584 -0.482 0.000 1.201 5 A CA -1.008 50.786 52.037 -0.404 0.000 0.795 5 A CB 1.400 20.279 19.000 -0.201 0.000 1.359 5 A HN 0.750 nan 8.150 nan 0.000 0.435 6 M N 2.168 121.587 119.600 -0.302 0.000 2.094 6 M HA 0.307 4.787 4.480 0.000 0.000 0.348 6 M C -0.565 175.612 176.300 -0.204 0.000 1.267 6 M CA -0.312 54.825 55.300 -0.272 0.000 1.125 6 M CB -0.086 32.390 32.600 -0.207 0.000 1.527 6 M HN 0.705 nan 8.290 nan 0.000 0.447 7 L N 4.065 125.166 121.223 -0.204 0.000 2.056 7 L HA 0.223 4.563 4.340 0.000 0.000 0.207 7 L C 1.198 178.004 176.870 -0.106 0.000 1.078 7 L CA 0.662 55.421 54.840 -0.134 0.000 0.749 7 L CB -0.548 41.441 42.059 -0.116 0.000 0.901 7 L HN 0.857 nan 8.230 nan 0.000 0.433 8 G N -1.213 107.513 108.800 -0.122 0.000 2.495 8 G HA2 0.343 4.303 3.960 0.000 0.000 0.294 8 G HA3 0.343 4.303 3.960 0.000 0.000 0.294 8 G C -1.132 173.695 174.900 -0.121 0.000 1.397 8 G CA -0.905 44.137 45.100 -0.097 0.000 0.790 8 G HN -0.101 nan 8.290 nan 0.000 0.486 9 I N 1.984 122.500 120.570 -0.090 0.000 2.828 9 I HA -0.088 4.082 4.170 0.000 0.000 0.292 9 I C 0.660 176.719 176.117 -0.096 0.000 1.206 9 I CA 0.542 61.786 61.300 -0.093 0.000 1.420 9 I CB 0.038 38.014 38.000 -0.041 0.000 1.368 9 I HN 0.638 nan 8.210 nan 0.000 0.556 10 N N 3.437 122.022 118.700 -0.191 0.000 2.878 10 N HA -0.150 4.590 4.740 0.000 0.000 0.247 10 N C -0.444 175.002 175.510 -0.108 0.000 1.021 10 N CA 0.909 53.884 53.050 -0.124 0.000 0.873 10 N CB -0.616 37.939 38.487 0.113 0.000 1.128 10 N HN 0.534 nan 8.380 nan 0.000 0.571 11 K N 0.759 121.039 120.400 -0.199 0.000 2.345 11 K HA 0.613 4.933 4.320 0.000 0.000 0.255 11 K C -0.032 176.430 176.600 -0.229 0.000 0.934 11 K CA -0.354 55.849 56.287 -0.140 0.000 0.801 11 K CB 1.997 34.437 32.500 -0.100 0.000 1.137 11 K HN 0.068 nan 8.250 nan 0.000 0.424 12 L N 0.750 121.858 121.223 -0.192 0.000 2.388 12 L HA 0.810 5.150 4.340 0.000 0.000 0.264 12 L C 0.128 176.788 176.870 -0.349 0.000 0.998 12 L CA -0.908 53.712 54.840 -0.366 0.000 0.817 12 L CB 2.510 44.417 42.059 -0.255 0.000 1.338 12 L HN 0.796 nan 8.230 nan 0.000 0.414 13 G N 0.506 108.904 108.800 -0.670 0.000 2.355 13 G HA2 0.301 4.261 3.960 0.000 0.000 0.296 13 G HA3 0.301 4.261 3.960 0.000 0.000 0.296 13 G C -2.475 172.245 174.900 -0.300 0.000 1.507 13 G CA -0.859 44.061 45.100 -0.300 0.000 0.823 13 G HN 0.388 nan 8.290 nan 0.000 0.569 14 W N 0.476 121.797 121.300 0.035 0.000 2.218 14 W HA 0.646 5.306 4.660 -0.000 0.000 0.326 14 W C 1.005 177.534 176.519 0.016 0.000 1.276 14 W CA 0.004 57.392 57.345 0.072 0.000 1.210 14 W CB 0.903 30.424 29.460 0.103 0.000 1.143 14 W HN 0.591 nan 8.180 nan 0.000 0.563 15 I N -1.928 118.799 120.570 0.261 0.000 3.354 15 I HA 0.573 4.743 4.170 0.000 0.000 0.316 15 I C -0.873 175.349 176.117 0.175 0.000 1.182 15 I CA -1.546 59.850 61.300 0.159 0.000 0.942 15 I CB 2.179 40.220 38.000 0.069 0.000 1.299 15 I HN 0.220 nan 8.210 nan 0.000 0.473 16 E N 1.776 122.050 120.200 0.124 0.000 2.191 16 E HA 0.523 4.873 4.350 0.000 0.000 0.274 16 E C -1.234 175.427 176.600 0.102 0.000 0.948 16 E CA -0.925 55.547 56.400 0.120 0.000 0.802 16 E CB 1.767 31.523 29.700 0.092 0.000 1.137 16 E HN 0.331 nan 8.360 nan 0.000 0.397 17 K N 1.944 122.413 120.400 0.116 0.000 2.508 17 K HA 0.293 4.613 4.320 0.000 0.000 0.260 17 K C -0.858 175.801 176.600 0.099 0.000 0.949 17 K CA -0.687 55.660 56.287 0.100 0.000 0.834 17 K CB 2.051 34.619 32.500 0.114 0.000 1.365 17 K HN 0.516 nan 8.250 nan 0.000 0.437 18 E N 1.653 121.899 120.200 0.076 0.000 2.392 18 E HA 0.033 4.383 4.350 0.000 0.000 0.264 18 E C 0.111 176.758 176.600 0.078 0.000 1.024 18 E CA -0.104 56.335 56.400 0.065 0.000 0.903 18 E CB 0.941 30.668 29.700 0.045 0.000 0.963 18 E HN 0.198 nan 8.360 nan 0.000 0.432 19 R N 4.204 124.742 120.500 0.064 0.000 2.449 19 R HA 0.066 4.406 4.340 0.000 0.000 0.296 19 R C -1.969 174.354 176.300 0.038 0.000 1.047 19 R CA -1.187 54.945 56.100 0.052 0.000 1.018 19 R CB 0.266 30.551 30.300 -0.024 0.000 0.962 19 R HN 0.297 nan 8.270 nan 0.000 0.428 20 P HA 0.026 nan 4.420 nan 0.000 0.271 20 P C -0.891 176.452 177.300 0.072 0.000 1.216 20 P CA -0.189 62.969 63.100 0.097 0.000 0.776 20 P CB 1.108 32.917 31.700 0.181 0.000 0.881 21 V N 2.205 122.172 119.914 0.089 0.000 2.581 21 V HA 0.567 4.687 4.120 0.000 0.000 0.303 21 V C 0.583 176.768 176.094 0.152 0.000 1.041 21 V CA -0.893 61.450 62.300 0.072 0.000 0.907 21 V CB 1.556 33.403 31.823 0.039 0.000 0.994 21 V HN 0.795 nan 8.190 nan 0.000 0.442 22 A N 2.781 125.660 122.820 0.098 0.000 2.316 22 A HA 0.803 5.123 4.320 0.000 0.000 0.284 22 A C 0.593 178.237 177.584 0.100 0.000 1.115 22 A CA 0.260 52.359 52.037 0.103 0.000 0.812 22 A CB 0.742 19.744 19.000 0.003 0.000 1.064 22 A HN 1.081 nan 8.150 nan 0.000 0.489 23 G N -0.251 108.634 108.800 0.143 0.000 2.532 23 G HA2 0.410 4.370 3.960 0.000 0.000 0.291 23 G HA3 0.410 4.370 3.960 0.000 0.000 0.291 23 G C 0.985 175.924 174.900 0.064 0.000 1.349 23 G CA 0.387 45.559 45.100 0.120 0.000 1.038 23 G HN 0.677 nan 8.290 nan 0.000 0.518 24 S N -1.131 114.594 115.700 0.041 0.000 2.387 24 S HA -0.140 4.330 4.470 0.000 0.000 0.230 24 S C 1.659 176.104 174.600 -0.259 0.000 1.035 24 S CA 1.613 59.734 58.200 -0.131 0.000 1.014 24 S CB -0.357 62.715 63.200 -0.214 0.000 0.836 24 S HN 0.524 nan 8.310 nan 0.000 0.466 25 Y N 1.045 121.373 120.300 0.047 0.000 2.458 25 Y HA 0.285 4.835 4.550 -0.000 0.000 0.256 25 Y C 0.480 176.397 175.900 0.028 0.000 1.159 25 Y CA -0.680 57.449 58.100 0.048 0.000 1.261 25 Y CB 0.208 38.705 38.460 0.062 0.000 1.119 25 Y HN 0.123 nan 8.280 nan 0.000 0.524 26 D N 0.337 120.806 120.400 0.115 0.000 2.466 26 D HA 0.609 5.249 4.640 0.000 0.000 0.262 26 D C -0.265 175.990 176.300 -0.076 0.000 1.177 26 D CA -0.227 53.758 54.000 -0.024 0.000 1.035 26 D CB 1.499 42.230 40.800 -0.115 0.000 1.105 26 D HN 0.064 nan 8.370 nan 0.000 0.551 27 A N 0.195 122.909 122.820 -0.176 0.000 2.549 27 A HA 0.542 4.862 4.320 0.000 0.000 0.297 27 A C -1.367 176.122 177.584 -0.159 0.000 1.061 27 A CA -0.653 51.309 52.037 -0.124 0.000 0.690 27 A CB 1.270 20.214 19.000 -0.093 0.000 1.287 27 A HN 0.336 nan 8.150 nan 0.000 0.402 28 I N 2.116 122.621 120.570 -0.109 0.000 2.354 28 I HA 0.530 4.700 4.170 0.000 0.000 0.292 28 I C -0.383 175.648 176.117 -0.144 0.000 0.989 28 I CA -0.563 60.676 61.300 -0.102 0.000 1.188 28 I CB 0.980 38.929 38.000 -0.085 0.000 1.342 28 I HN 0.323 nan 8.210 nan 0.000 0.457 29 V N 6.913 126.636 119.914 -0.319 0.000 2.823 29 V HA 0.562 4.682 4.120 0.000 0.000 0.312 29 V C -0.059 175.658 176.094 -0.629 0.000 1.072 29 V CA -0.994 61.018 62.300 -0.480 0.000 0.937 29 V CB 2.603 34.035 31.823 -0.652 0.000 1.013 29 V HN 0.804 nan 8.190 nan 0.000 0.430 30 R N 3.867 124.158 120.500 -0.348 0.000 2.445 30 R HA 0.631 4.971 4.340 0.000 0.000 0.308 30 R C -2.900 173.275 176.300 -0.210 0.000 0.961 30 R CA -1.820 54.073 56.100 -0.345 0.000 0.862 30 R CB 1.894 31.991 30.300 -0.338 0.000 1.144 30 R HN 0.425 nan 8.270 nan 0.000 0.447 31 P HA 0.037 nan 4.420 nan 0.000 0.271 31 P C -0.199 177.099 177.300 -0.004 0.000 1.218 31 P CA -0.298 62.874 63.100 0.120 0.000 0.780 31 P CB 1.216 33.066 31.700 0.250 0.000 0.901 32 L N 0.801 122.050 121.223 0.043 0.000 2.685 32 L HA 0.433 4.773 4.340 0.000 0.000 0.235 32 L C 0.932 177.825 176.870 0.039 0.000 1.070 32 L CA 0.306 55.157 54.840 0.018 0.000 0.888 32 L CB 0.302 42.375 42.059 0.023 0.000 1.203 32 L HN 0.423 nan 8.230 nan 0.000 0.499 33 A N 0.447 123.306 122.820 0.065 0.000 2.540 33 A HA 0.655 4.975 4.320 0.000 0.000 0.297 33 A C -1.066 176.571 177.584 0.088 0.000 1.056 33 A CA -0.432 51.642 52.037 0.062 0.000 0.700 33 A CB 1.627 20.648 19.000 0.035 0.000 1.280 33 A HN -0.082 nan 8.150 nan 0.000 0.398 34 V N -1.279 118.697 119.914 0.103 0.000 3.181 34 V HA 1.013 5.133 4.120 0.000 0.000 0.308 34 V C -0.355 175.812 176.094 0.122 0.000 1.214 34 V CA -0.288 62.101 62.300 0.149 0.000 1.053 34 V CB 1.473 33.484 31.823 0.314 0.000 1.069 34 V HN 1.851 nan 8.190 nan 0.000 0.441 35 S N 1.728 117.525 115.700 0.163 0.000 2.536 35 S HA 0.782 5.252 4.470 0.000 0.000 0.271 35 S C -3.168 171.534 174.600 0.171 0.000 1.134 35 S CA -0.959 57.306 58.200 0.108 0.000 0.897 35 S CB 2.487 65.711 63.200 0.041 0.000 1.094 35 S HN 1.001 nan 8.310 nan 0.000 0.473 36 P HA 0.443 nan 4.420 nan 0.000 0.281 36 P C -0.837 176.471 177.300 0.013 0.000 1.249 36 P CA -0.458 62.735 63.100 0.154 0.000 0.810 36 P CB 0.983 32.739 31.700 0.093 0.000 1.008 37 C N 1.490 120.771 119.300 -0.032 0.000 2.707 37 C HA 0.408 4.868 4.460 0.000 0.000 0.313 37 C C 2.206 177.193 174.990 -0.006 0.000 1.209 37 C CA 0.193 59.183 59.018 -0.048 0.000 1.635 37 C CB 0.849 28.519 27.740 -0.118 0.000 2.206 37 C HN 0.806 nan 8.230 nan 0.000 0.485 38 T N 0.881 115.415 114.554 -0.034 0.000 2.929 38 T HA -0.107 4.243 4.350 0.000 0.000 0.271 38 T C 1.465 176.032 174.700 -0.223 0.000 1.085 38 T CA 1.926 63.963 62.100 -0.105 0.000 1.125 38 T CB -0.368 68.425 68.868 -0.125 0.000 0.874 38 T HN 0.736 nan 8.240 nan 0.000 0.494 39 S N 2.209 117.870 115.700 -0.066 0.000 2.368 39 S HA -0.138 4.332 4.470 0.000 0.000 0.225 39 S C 1.738 176.447 174.600 0.183 0.000 1.030 39 S CA 1.235 59.481 58.200 0.077 0.000 0.999 39 S CB -0.512 62.773 63.200 0.141 0.000 0.844 39 S HN 0.525 nan 8.310 nan 0.000 0.459 40 D N 1.468 121.964 120.400 0.161 0.000 2.149 40 D HA -0.053 4.587 4.640 0.000 0.000 0.198 40 D C 1.880 178.276 176.300 0.160 0.000 0.990 40 D CA 0.746 54.839 54.000 0.155 0.000 0.839 40 D CB -0.223 40.647 40.800 0.116 0.000 0.948 40 D HN 0.279 nan 8.370 nan 0.000 0.460 41 I N 0.786 121.458 120.570 0.170 0.000 2.179 41 I HA -0.214 3.956 4.170 0.000 0.000 0.242 41 I C 2.155 178.492 176.117 0.367 0.000 1.088 41 I CA 1.311 62.794 61.300 0.304 0.000 1.357 41 I CB -1.413 36.734 38.000 0.244 0.000 1.051 41 I HN 0.208 nan 8.210 nan 0.000 0.409 42 H N 0.272 119.477 119.070 0.224 0.000 2.456 42 H HA -0.112 4.444 4.556 0.000 0.000 0.296 42 H C 2.235 177.668 175.328 0.174 0.000 1.079 42 H CA 1.624 57.781 56.048 0.182 0.000 1.322 42 H CB 0.159 30.025 29.762 0.173 0.000 1.388 42 H HN 0.467 nan 8.280 nan 0.000 0.538 43 T N -1.879 112.855 114.554 0.299 0.000 2.894 43 T HA -0.030 4.320 4.350 0.000 0.000 0.258 43 T C 2.176 176.904 174.700 0.045 0.000 1.043 43 T CA 0.721 62.928 62.100 0.178 0.000 1.141 43 T CB -0.623 68.339 68.868 0.157 0.000 0.873 43 T HN 0.047 nan 8.240 nan 0.000 0.449 44 V N 0.363 120.254 119.914 -0.038 0.000 2.302 44 V HA 0.122 4.242 4.120 0.000 0.000 0.243 44 V C 2.063 177.948 176.094 -0.348 0.000 1.036 44 V CA 1.273 63.400 62.300 -0.288 0.000 1.020 44 V CB -0.709 30.784 31.823 -0.551 0.000 0.657 44 V HN 0.413 nan 8.190 nan 0.000 0.453 45 F N -0.511 119.480 119.950 0.067 0.000 2.765 45 F HA 0.249 4.776 4.527 0.000 0.000 0.302 45 F C 1.851 177.681 175.800 0.049 0.000 1.111 45 F CA 0.361 58.393 58.000 0.053 0.000 1.359 45 F CB 0.133 39.167 39.000 0.057 0.000 1.097 45 F HN 0.148 nan 8.300 nan 0.000 0.577 46 E N -0.839 119.472 120.200 0.185 0.000 2.676 46 E HA 0.255 4.605 4.350 0.000 0.000 0.225 46 E C 1.516 178.156 176.600 0.068 0.000 0.944 46 E CA 0.483 56.949 56.400 0.110 0.000 1.156 46 E CB 0.588 30.336 29.700 0.080 0.000 1.117 46 E HN 0.109 nan 8.360 nan 0.000 0.523 47 G N 1.159 109.998 108.800 0.065 0.000 2.321 47 G HA2 -0.365 3.595 3.960 0.000 0.000 0.287 47 G HA3 -0.365 3.595 3.960 0.000 0.000 0.287 47 G C 1.132 176.070 174.900 0.062 0.000 1.018 47 G CA 0.752 45.879 45.100 0.045 0.000 0.855 47 G HN 0.461 nan 8.290 nan 0.000 0.507 48 A N -0.360 122.519 122.820 0.100 0.000 1.842 48 A HA 0.121 4.441 4.320 0.000 0.000 0.217 48 A C 1.788 179.461 177.584 0.150 0.000 1.206 48 A CA 1.425 53.532 52.037 0.117 0.000 0.630 48 A CB -0.249 18.854 19.000 0.172 0.000 0.839 48 A HN 0.923 nan 8.150 nan 0.000 0.447 49 L N 0.667 122.006 121.223 0.195 0.000 2.437 49 L HA 0.357 4.698 4.340 0.000 0.000 0.243 49 L C 1.316 178.231 176.870 0.075 0.000 1.346 49 L CA -0.051 54.880 54.840 0.152 0.000 1.233 49 L CB -1.609 40.542 42.059 0.155 0.000 1.436 49 L HN 0.773 nan 8.230 nan 0.000 0.416 50 G N 1.656 110.491 108.800 0.058 0.000 2.578 50 G HA2 -0.354 3.606 3.960 0.000 0.000 0.275 50 G HA3 -0.354 3.606 3.960 0.000 0.000 0.275 50 G C -0.411 174.497 174.900 0.014 0.000 1.271 50 G CA 0.062 45.178 45.100 0.028 0.000 0.941 50 G HN 0.576 nan 8.290 nan 0.000 0.564 51 D N 0.032 120.431 120.400 -0.001 0.000 2.278 51 D HA 0.648 5.288 4.640 0.000 0.000 0.245 51 D C 0.377 176.664 176.300 -0.022 0.000 1.052 51 D CA -0.622 53.369 54.000 -0.014 0.000 0.834 51 D CB 0.690 41.481 40.800 -0.016 0.000 1.194 51 D HN 0.468 nan 8.370 nan 0.000 0.481 52 R N 2.778 123.258 120.500 -0.035 0.000 2.854 52 R HA 0.624 4.964 4.340 0.000 0.000 0.271 52 R C -0.608 175.660 176.300 -0.053 0.000 0.996 52 R CA -0.811 55.264 56.100 -0.042 0.000 0.961 52 R CB 1.688 31.957 30.300 -0.052 0.000 1.182 52 R HN 0.448 nan 8.270 nan 0.000 0.479 53 K N 1.651 122.021 120.400 -0.050 0.000 2.565 53 K HA 0.287 4.607 4.320 0.000 0.000 0.249 53 K C -0.682 175.887 176.600 -0.052 0.000 0.958 53 K CA -0.729 55.526 56.287 -0.053 0.000 0.806 53 K CB 1.599 34.076 32.500 -0.039 0.000 1.194 53 K HN 0.503 nan 8.250 nan 0.000 0.434 54 N N 1.585 120.245 118.700 -0.067 0.000 2.754 54 N HA -0.201 4.539 4.740 0.000 0.000 0.248 54 N C -0.786 174.690 175.510 -0.056 0.000 1.093 54 N CA 0.940 53.954 53.050 -0.061 0.000 0.699 54 N CB -0.716 37.751 38.487 -0.033 0.000 1.016 54 N HN 0.681 nan 8.380 nan 0.000 0.552 55 M N 0.927 120.481 119.600 -0.076 0.000 2.157 55 M HA 0.341 4.821 4.480 0.000 0.000 0.354 55 M C 0.086 176.333 176.300 -0.088 0.000 1.170 55 M CA -0.518 54.741 55.300 -0.068 0.000 1.060 55 M CB 0.727 33.283 32.600 -0.073 0.000 1.615 55 M HN 0.045 nan 8.290 nan 0.000 0.460 56 I N 5.711 126.247 120.570 -0.057 0.000 2.618 56 I HA 0.040 4.210 4.170 0.000 0.000 0.284 56 I C -0.041 176.019 176.117 -0.096 0.000 1.146 56 I CA -0.126 61.143 61.300 -0.053 0.000 1.425 56 I CB 0.436 38.447 38.000 0.019 0.000 1.383 56 I HN 0.695 nan 8.210 nan 0.000 0.562 57 L N 4.935 126.102 121.223 -0.093 0.000 2.488 57 L HA 0.721 5.061 4.340 0.000 0.000 0.249 57 L C 0.635 177.101 176.870 -0.674 0.000 1.151 57 L CA -0.527 54.202 54.840 -0.185 0.000 0.806 57 L CB 0.590 42.652 42.059 0.006 0.000 1.261 57 L HN 0.847 nan 8.230 nan 0.000 0.484 58 G N 0.071 108.315 108.800 -0.927 0.000 2.895 58 G HA2 -0.112 3.848 3.960 0.000 0.000 0.686 58 G HA3 -0.112 3.848 3.960 0.000 0.000 0.686 58 G C -0.408 174.050 174.900 -0.737 0.000 1.108 58 G CA -0.053 44.109 45.100 -1.563 0.000 0.761 58 G HN 1.120 nan 8.290 nan 0.000 0.611 59 H N -0.345 118.451 119.070 -0.456 0.000 3.394 59 H HA 0.333 4.889 4.556 0.000 0.000 0.256 59 H C -0.140 175.089 175.328 -0.164 0.000 1.180 59 H CA 0.219 56.145 56.048 -0.204 0.000 1.064 59 H CB 0.910 30.790 29.762 0.198 0.000 1.854 59 H HN 0.529 nan 8.280 nan 0.000 0.731 60 E N 1.680 121.744 120.200 -0.226 0.000 2.182 60 E HA 0.713 5.063 4.350 0.000 0.000 0.258 60 E C -1.029 175.517 176.600 -0.089 0.000 0.879 60 E CA -0.661 55.683 56.400 -0.093 0.000 0.754 60 E CB 2.245 31.900 29.700 -0.076 0.000 1.162 60 E HN 0.495 nan 8.360 nan 0.000 0.419 61 A N 2.072 124.843 122.820 -0.082 0.000 2.601 61 A HA 0.711 5.031 4.320 0.000 0.000 0.291 61 A C -1.491 176.116 177.584 0.038 0.000 1.075 61 A CA -0.581 51.436 52.037 -0.032 0.000 0.671 61 A CB 1.605 20.535 19.000 -0.116 0.000 1.277 61 A HN 0.289 nan 8.150 nan 0.000 0.417 62 V N 0.092 120.057 119.914 0.085 0.000 2.709 62 V HA 0.885 5.005 4.120 0.000 0.000 0.308 62 V C 0.539 176.709 176.094 0.128 0.000 1.062 62 V CA 0.447 62.805 62.300 0.097 0.000 0.901 62 V CB 1.826 33.687 31.823 0.063 0.000 1.003 62 V HN 1.867 nan 8.190 nan 0.000 0.425 63 G N 2.564 111.436 108.800 0.121 0.000 2.682 63 G HA2 0.611 4.571 3.960 0.000 0.000 0.303 63 G HA3 0.611 4.571 3.960 0.000 0.000 0.303 63 G C -1.779 173.136 174.900 0.026 0.000 1.341 63 G CA -0.402 44.744 45.100 0.077 0.000 0.784 63 G HN 0.631 nan 8.290 nan 0.000 0.497 64 E N -0.211 119.977 120.200 -0.020 0.000 2.187 64 E HA 0.527 4.877 4.350 0.000 0.000 0.268 64 E C -0.667 175.910 176.600 -0.038 0.000 0.896 64 E CA -0.601 55.791 56.400 -0.013 0.000 0.766 64 E CB 2.135 31.830 29.700 -0.008 0.000 1.142 64 E HN 0.229 nan 8.360 nan 0.000 0.408 65 V N 5.036 124.943 119.914 -0.011 0.000 2.572 65 V HA 0.013 4.133 4.120 0.000 0.000 0.291 65 V C 1.163 177.257 176.094 0.000 0.000 1.039 65 V CA 0.166 62.455 62.300 -0.018 0.000 1.055 65 V CB 0.981 32.819 31.823 0.025 0.000 0.969 65 V HN 0.706 nan 8.190 nan 0.000 0.482 66 V N 1.044 120.954 119.914 -0.007 0.000 3.604 66 V HA 0.495 4.615 4.120 0.000 0.000 0.277 66 V C 0.324 176.408 176.094 -0.017 0.000 1.399 66 V CA 0.428 62.733 62.300 0.009 0.000 1.034 66 V CB 0.167 32.026 31.823 0.061 0.000 0.824 66 V HN 0.890 nan 8.190 nan 0.000 0.439 67 E N 0.653 120.836 120.200 -0.029 0.000 2.381 67 E HA 0.542 4.892 4.350 0.000 0.000 0.286 67 E C -1.811 174.772 176.600 -0.027 0.000 0.960 67 E CA -0.384 55.996 56.400 -0.034 0.000 0.793 67 E CB 2.842 32.506 29.700 -0.060 0.000 1.225 67 E HN 0.418 nan 8.360 nan 0.000 0.420 68 V N 0.375 120.281 119.914 -0.014 0.000 2.962 68 V HA 0.911 5.031 4.120 0.000 0.000 0.313 68 V C 0.408 176.491 176.094 -0.018 0.000 1.099 68 V CA -0.200 62.096 62.300 -0.007 0.000 0.971 68 V CB 1.459 33.298 31.823 0.027 0.000 1.028 68 V HN 0.711 nan 8.190 nan 0.000 0.430 69 G N 1.272 110.056 108.800 -0.026 0.000 2.634 69 G HA2 0.381 4.341 3.960 0.000 0.000 0.255 69 G HA3 0.381 4.341 3.960 0.000 0.000 0.255 69 G C 1.072 175.925 174.900 -0.078 0.000 1.205 69 G CA 0.166 45.234 45.100 -0.052 0.000 0.884 69 G HN 1.703 nan 8.290 nan 0.000 0.549 70 S N -0.689 114.952 115.700 -0.098 0.000 2.442 70 S HA -0.085 4.385 4.470 0.000 0.000 0.236 70 S C 1.348 175.864 174.600 -0.141 0.000 1.007 70 S CA 1.469 59.610 58.200 -0.099 0.000 0.965 70 S CB 0.019 63.168 63.200 -0.086 0.000 0.773 70 S HN 0.559 nan 8.310 nan 0.000 0.504 71 E N 0.917 120.963 120.200 -0.256 0.000 2.474 71 E HA 0.260 4.610 4.350 0.000 0.000 0.195 71 E C -0.153 176.339 176.600 -0.179 0.000 1.039 71 E CA -0.057 56.143 56.400 -0.333 0.000 0.881 71 E CB 0.469 29.657 29.700 -0.855 0.000 0.970 71 E HN 0.377 nan 8.360 nan 0.000 0.486 72 V N 2.712 122.572 119.914 -0.089 0.000 2.521 72 V HA 0.016 4.136 4.120 0.000 0.000 0.286 72 V C 1.248 177.362 176.094 0.034 0.000 1.034 72 V CA 0.409 62.728 62.300 0.031 0.000 1.045 72 V CB 1.109 32.971 31.823 0.065 0.000 0.974 72 V HN 0.007 nan 8.190 nan 0.000 0.480 73 K N 1.991 122.426 120.400 0.058 0.000 2.435 73 K HA 0.188 4.508 4.320 0.000 0.000 0.199 73 K C 0.538 177.124 176.600 -0.024 0.000 1.153 73 K CA 0.165 56.462 56.287 0.016 0.000 0.974 73 K CB 0.504 33.012 32.500 0.013 0.000 0.997 73 K HN 0.561 nan 8.250 nan 0.000 0.547 74 D N -0.364 120.018 120.400 -0.030 0.000 2.389 74 D HA 0.144 4.784 4.640 0.000 0.000 0.206 74 D C -0.344 175.618 176.300 -0.563 0.000 1.055 74 D CA 0.252 54.088 54.000 -0.273 0.000 0.856 74 D CB 0.392 40.989 40.800 -0.340 0.000 0.957 74 D HN -0.015 nan 8.370 nan 0.000 0.509 75 F N 0.861 120.816 119.950 0.008 0.000 2.565 75 F HA 0.362 4.890 4.527 0.000 0.000 0.313 75 F C 0.353 176.152 175.800 -0.001 0.000 1.091 75 F CA -1.095 56.909 58.000 0.007 0.000 0.915 75 F CB 2.096 41.105 39.000 0.014 0.000 1.208 75 F HN -0.382 nan 8.300 nan 0.000 0.453 76 K N 0.963 121.457 120.400 0.157 0.000 2.480 76 K HA 0.699 5.019 4.320 0.000 0.000 0.258 76 K C -3.343 173.303 176.600 0.076 0.000 0.990 76 K CA -2.368 53.969 56.287 0.083 0.000 0.857 76 K CB 1.917 34.437 32.500 0.034 0.000 1.384 76 K HN 0.114 nan 8.250 nan 0.000 0.446 77 P HA -0.001 nan 4.420 nan 0.000 0.262 77 P C 0.455 177.775 177.300 0.034 0.000 1.182 77 P CA 1.629 64.748 63.100 0.032 0.000 0.761 77 P CB 0.516 32.226 31.700 0.016 0.000 0.795 78 G N 2.078 110.899 108.800 0.034 0.000 2.232 78 G HA2 -0.177 3.783 3.960 0.000 0.000 0.226 78 G HA3 -0.177 3.783 3.960 0.000 0.000 0.226 78 G C -0.042 174.885 174.900 0.044 0.000 0.996 78 G CA -0.400 44.719 45.100 0.032 0.000 0.626 78 G HN 0.496 nan 8.290 nan 0.000 0.509 79 D N 1.515 121.957 120.400 0.070 0.000 2.414 79 D HA 0.396 5.036 4.640 0.000 0.000 0.242 79 D C 0.869 177.225 176.300 0.093 0.000 1.129 79 D CA 0.211 54.272 54.000 0.102 0.000 0.885 79 D CB 0.501 41.416 40.800 0.191 0.000 1.198 79 D HN 0.348 nan 8.370 nan 0.000 0.437 80 R N 1.248 121.801 120.500 0.088 0.000 2.265 80 R HA 0.487 4.827 4.340 0.000 0.000 0.319 80 R C -0.170 176.188 176.300 0.096 0.000 1.006 80 R CA -0.768 55.375 56.100 0.072 0.000 0.880 80 R CB 1.262 31.595 30.300 0.054 0.000 1.077 80 R HN 0.278 nan 8.270 nan 0.000 0.454 81 V N -0.071 119.890 119.914 0.078 0.000 3.102 81 V HA 0.642 4.763 4.120 0.000 0.000 0.312 81 V C -0.134 176.001 176.094 0.070 0.000 1.135 81 V CA -1.202 61.145 62.300 0.077 0.000 1.022 81 V CB 2.229 34.059 31.823 0.011 0.000 1.056 81 V HN 0.589 nan 8.190 nan 0.000 0.436 82 I N 1.674 122.283 120.570 0.066 0.000 2.359 82 I HA 0.546 4.716 4.170 0.000 0.000 0.294 82 I C -0.778 175.379 176.117 0.068 0.000 0.987 82 I CA -0.896 60.442 61.300 0.064 0.000 1.225 82 I CB 1.947 39.980 38.000 0.055 0.000 1.366 82 I HN 0.450 nan 8.210 nan 0.000 0.466 83 V N 7.988 127.954 119.914 0.087 0.000 2.334 83 V HA 0.312 4.432 4.120 0.000 0.000 0.281 83 V C -2.082 174.079 176.094 0.111 0.000 1.016 83 V CA -1.737 60.635 62.300 0.119 0.000 0.832 83 V CB 1.189 33.117 31.823 0.175 0.000 0.999 83 V HN 0.590 nan 8.190 nan 0.000 0.439 84 P HA 0.087 nan 4.420 nan 0.000 0.271 84 P C 1.180 178.556 177.300 0.127 0.000 1.216 84 P CA -0.206 62.945 63.100 0.085 0.000 0.776 84 P CB 1.157 32.898 31.700 0.070 0.000 0.881 85 C N 1.101 120.460 119.300 0.099 0.000 2.410 85 C HA -0.019 4.442 4.460 0.000 0.000 0.281 85 C C 1.024 176.079 174.990 0.108 0.000 1.318 85 C CA 0.613 59.727 59.018 0.160 0.000 1.776 85 C CB -1.920 25.851 27.740 0.052 0.000 1.942 85 C HN 0.518 nan 8.230 nan 0.000 0.508 86 T N 2.312 116.868 114.554 0.003 0.000 2.733 86 T HA 0.481 4.831 4.350 0.000 0.000 0.294 86 T C 0.221 174.895 174.700 -0.045 0.000 0.956 86 T CA 0.442 62.519 62.100 -0.039 0.000 0.987 86 T CB 0.880 69.691 68.868 -0.095 0.000 0.920 86 T HN 0.645 nan 8.240 nan 0.000 0.470 87 T N 1.826 116.308 114.554 -0.120 0.000 3.327 87 T HA 0.395 4.745 4.350 0.000 0.000 0.373 87 T C -2.693 171.904 174.700 -0.172 0.000 1.589 87 T CA -1.909 60.129 62.100 -0.103 0.000 1.497 87 T CB 0.561 69.332 68.868 -0.163 0.000 1.032 87 T HN 0.239 nan 8.240 nan 0.000 0.640 88 P HA 0.256 nan 4.420 nan 0.000 0.272 88 P C -0.806 176.180 177.300 -0.524 0.000 1.230 88 P CA -0.174 62.642 63.100 -0.473 0.000 0.788 88 P CB 0.801 32.029 31.700 -0.787 0.000 0.949 89 D N 1.274 121.440 120.400 -0.390 0.000 2.411 89 D HA 0.056 4.696 4.640 0.000 0.000 0.225 89 D C 0.763 176.879 176.300 -0.307 0.000 1.156 89 D CA 0.031 53.895 54.000 -0.227 0.000 0.874 89 D CB 0.102 40.837 40.800 -0.108 0.000 1.034 89 D HN 0.425 nan 8.370 nan 0.000 0.502 90 W N 1.568 122.860 121.300 -0.014 0.000 2.468 90 W HA -0.074 4.587 4.660 0.001 0.000 0.262 90 W C 1.168 177.678 176.519 -0.015 0.000 1.241 90 W CA -0.075 57.262 57.345 -0.013 0.000 1.232 90 W CB 0.053 29.503 29.460 -0.016 0.000 1.124 90 W HN -0.020 nan 8.180 nan 0.000 0.597 91 R N 1.289 121.857 120.500 0.112 0.000 3.570 91 R HA 0.208 4.548 4.340 0.000 0.000 0.233 91 R C -0.152 176.163 176.300 0.024 0.000 1.492 91 R CA -0.050 56.089 56.100 0.066 0.000 1.504 91 R CB -0.036 30.282 30.300 0.030 0.000 1.314 91 R HN -0.115 nan 8.270 nan 0.000 0.687 92 S N -0.755 114.960 115.700 0.024 0.000 2.579 92 S HA 0.332 4.802 4.470 0.000 0.000 0.272 92 S C 0.700 175.317 174.600 0.029 0.000 1.141 92 S CA -0.994 57.210 58.200 0.007 0.000 0.843 92 S CB 1.260 64.444 63.200 -0.025 0.000 1.122 92 S HN 0.289 nan 8.310 nan 0.000 0.468 93 L N 0.622 121.862 121.223 0.028 0.000 2.141 93 L HA -0.018 4.322 4.340 0.000 0.000 0.209 93 L C 2.339 179.249 176.870 0.066 0.000 1.094 93 L CA 1.307 56.173 54.840 0.043 0.000 0.763 93 L CB -0.631 41.447 42.059 0.033 0.000 0.908 93 L HN 0.725 nan 8.230 nan 0.000 0.437 94 E N -0.183 120.057 120.200 0.067 0.000 2.110 94 E HA -0.162 4.188 4.350 0.000 0.000 0.193 94 E C 2.245 178.924 176.600 0.132 0.000 0.988 94 E CA 0.881 57.354 56.400 0.121 0.000 0.804 94 E CB -0.226 29.549 29.700 0.125 0.000 0.745 94 E HN 0.172 nan 8.360 nan 0.000 0.458 95 V N 0.966 120.921 119.914 0.068 0.000 2.358 95 V HA -0.273 3.847 4.120 0.000 0.000 0.246 95 V C 2.090 178.246 176.094 0.104 0.000 1.047 95 V CA 1.783 64.126 62.300 0.073 0.000 1.035 95 V CB -0.438 31.429 31.823 0.074 0.000 0.658 95 V HN 0.307 nan 8.190 nan 0.000 0.452 96 Q N -0.294 119.562 119.800 0.093 0.000 2.291 96 Q HA -0.102 4.238 4.340 0.000 0.000 0.206 96 Q C 2.106 178.156 176.000 0.083 0.000 0.976 96 Q CA 1.502 57.354 55.803 0.082 0.000 0.875 96 Q CB -0.248 28.531 28.738 0.068 0.000 0.927 96 Q HN 0.672 nan 8.270 nan 0.000 0.450 97 A N -0.247 122.641 122.820 0.113 0.000 2.275 97 A HA 0.339 4.659 4.320 0.000 0.000 0.212 97 A C 1.380 179.036 177.584 0.121 0.000 1.201 97 A CA 0.718 52.846 52.037 0.153 0.000 0.843 97 A CB 0.101 19.235 19.000 0.223 0.000 0.873 97 A HN 0.412 nan 8.150 nan 0.000 0.492 98 G N -2.047 106.768 108.800 0.025 0.000 2.131 98 G HA2 -0.209 3.751 3.960 0.000 0.000 0.223 98 G HA3 -0.209 3.751 3.960 0.000 0.000 0.223 98 G C -0.155 174.449 174.900 -0.494 0.000 0.990 98 G CA 0.086 45.066 45.100 -0.200 0.000 0.671 98 G HN 0.423 nan 8.290 nan 0.000 0.521 99 F N 1.198 121.187 119.950 0.065 0.000 2.531 99 F HA 0.348 4.875 4.527 0.000 0.000 0.333 99 F C 1.596 177.370 175.800 -0.043 0.000 1.292 99 F CA -0.291 57.742 58.000 0.055 0.000 1.184 99 F CB 0.832 39.929 39.000 0.161 0.000 1.426 99 F HN 0.254 nan 8.300 nan 0.000 0.559 100 Q N -0.328 119.454 119.800 -0.030 0.000 2.112 100 Q HA -0.282 4.058 4.340 0.000 0.000 0.206 100 Q C 1.258 177.106 176.000 -0.252 0.000 0.987 100 Q CA 1.975 57.642 55.803 -0.227 0.000 0.858 100 Q CB -0.325 28.221 28.738 -0.320 0.000 0.905 100 Q HN 0.497 nan 8.270 nan 0.000 0.420 101 Q N 0.257 119.907 119.800 -0.250 0.000 2.376 101 Q HA -0.146 4.194 4.340 0.000 0.000 0.211 101 Q C 0.283 175.999 176.000 -0.473 0.000 0.986 101 Q CA 1.643 57.207 55.803 -0.398 0.000 0.886 101 Q CB -0.047 28.376 28.738 -0.524 0.000 0.927 101 Q HN 0.741 nan 8.270 nan 0.000 0.457 102 H N -1.256 117.831 119.070 0.029 0.000 2.467 102 H HA 0.247 4.803 4.556 0.000 0.000 0.275 102 H C -0.462 174.857 175.328 -0.015 0.000 1.131 102 H CA -0.301 55.756 56.048 0.016 0.000 0.989 102 H CB 0.452 30.223 29.762 0.016 0.000 1.696 102 H HN 0.048 nan 8.280 nan 0.000 0.574 103 S N 1.307 116.997 115.700 -0.017 0.000 2.509 103 S HA -0.042 4.428 4.470 0.000 0.000 0.287 103 S C 0.673 175.258 174.600 -0.025 0.000 1.248 103 S CA -0.569 57.596 58.200 -0.057 0.000 1.089 103 S CB 0.074 63.163 63.200 -0.186 0.000 0.900 103 S HN 0.613 nan 8.310 nan 0.000 0.496 104 N N 1.254 119.946 118.700 -0.014 0.000 2.782 104 N HA -0.123 4.617 4.740 0.000 0.000 0.251 104 N C 0.245 175.735 175.510 -0.033 0.000 1.101 104 N CA 1.455 54.487 53.050 -0.029 0.000 0.764 104 N CB -1.591 36.868 38.487 -0.048 0.000 1.122 104 N HN 1.520 nan 8.380 nan 0.000 0.561 105 G N -0.486 108.316 108.800 0.005 0.000 2.337 105 G HA2 0.195 4.155 3.960 0.000 0.000 0.310 105 G HA3 0.195 4.155 3.960 0.000 0.000 0.310 105 G C -0.598 174.344 174.900 0.069 0.000 1.534 105 G CA -0.350 44.749 45.100 -0.001 0.000 0.982 105 G HN 0.211 nan 8.290 nan 0.000 0.672 106 M N 2.089 121.705 119.600 0.027 0.000 2.427 106 M HA 0.400 4.880 4.480 0.000 0.000 0.345 106 M C 1.138 177.561 176.300 0.206 0.000 1.653 106 M CA 0.580 55.912 55.300 0.053 0.000 1.138 106 M CB -0.640 31.936 32.600 -0.041 0.000 1.995 106 M HN 1.030 nan 8.290 nan 0.000 0.459 107 L N 3.241 124.738 121.223 0.457 0.000 4.759 107 L HA -0.293 4.047 4.340 0.000 0.000 0.419 107 L C 1.214 178.236 176.870 0.253 0.000 1.093 107 L CA 0.442 55.480 54.840 0.329 0.000 1.037 107 L CB -2.312 39.924 42.059 0.294 0.000 2.095 107 L HN 0.873 nan 8.230 nan 0.000 0.739 108 A N 0.163 123.111 122.820 0.213 0.000 2.248 108 A HA 0.257 4.577 4.320 0.000 0.000 0.210 108 A C 2.049 179.726 177.584 0.155 0.000 1.174 108 A CA 1.515 53.697 52.037 0.241 0.000 0.750 108 A CB -0.445 18.615 19.000 0.100 0.000 0.780 108 A HN 0.596 nan 8.150 nan 0.000 0.478 109 G N -1.632 107.191 108.800 0.038 0.000 2.511 109 G HA2 -0.035 3.925 3.960 0.000 0.000 0.217 109 G HA3 -0.035 3.925 3.960 0.000 0.000 0.217 109 G C 0.369 175.239 174.900 -0.051 0.000 1.133 109 G CA 0.267 45.322 45.100 -0.075 0.000 0.792 109 G HN 0.573 nan 8.290 nan 0.000 0.539 110 W N 2.225 123.391 121.300 -0.224 0.000 2.342 110 W HA 0.583 5.243 4.660 0.000 0.000 0.310 110 W C 0.750 176.970 176.519 -0.498 0.000 1.128 110 W CA -1.668 55.481 57.345 -0.327 0.000 1.322 110 W CB 0.856 30.137 29.460 -0.298 0.000 1.251 110 W HN -0.067 nan 8.180 nan 0.000 0.439 111 K N 4.153 124.087 120.400 -0.776 0.000 2.240 111 K HA 0.099 4.419 4.320 0.000 0.000 0.202 111 K C 0.210 176.171 176.600 -1.065 0.000 1.053 111 K CA 0.028 55.556 56.287 -1.265 0.000 0.973 111 K CB -0.165 31.774 32.500 -0.935 0.000 0.924 111 K HN 0.027 nan 8.250 nan 0.000 0.477 112 F N 3.279 122.883 119.950 -0.576 0.000 2.602 112 F HA -0.121 4.406 4.527 -0.000 0.000 0.385 112 F C 1.240 176.755 175.800 -0.474 0.000 1.063 112 F CA 0.526 58.289 58.000 -0.395 0.000 1.233 112 F CB -0.186 38.710 39.000 -0.173 0.000 1.067 112 F HN 0.309 nan 8.300 nan 0.000 0.564 113 S N 0.554 116.138 115.700 -0.193 0.000 3.445 113 S HA -0.356 4.114 4.470 0.000 0.000 0.319 113 S C 0.918 175.238 174.600 -0.467 0.000 1.209 113 S CA 1.274 59.342 58.200 -0.220 0.000 0.934 113 S CB -1.885 61.295 63.200 -0.033 0.000 0.999 113 S HN 0.811 nan 8.310 nan 0.000 0.582 114 N N 1.043 119.261 118.700 -0.803 0.000 2.672 114 N HA 0.346 5.086 4.740 0.000 0.000 0.229 114 N C 0.712 175.981 175.510 -0.401 0.000 1.043 114 N CA 1.021 53.508 53.050 -0.937 0.000 0.932 114 N CB 0.103 37.624 38.487 -1.611 0.000 1.500 114 N HN 0.930 nan 8.380 nan 0.000 0.445 115 F N -1.389 118.342 119.950 -0.366 0.000 3.051 115 F HA 0.544 5.071 4.527 0.000 0.000 0.341 115 F C -0.433 175.263 175.800 -0.174 0.000 1.227 115 F CA -0.789 57.075 58.000 -0.227 0.000 1.030 115 F CB -0.379 38.500 39.000 -0.201 0.000 1.381 115 F HN -0.165 nan 8.300 nan 0.000 0.507 116 K N 1.033 121.260 120.400 -0.288 0.000 2.469 116 K HA 0.282 4.602 4.320 0.000 0.000 0.254 116 K C -1.138 175.423 176.600 -0.064 0.000 0.939 116 K CA -0.685 55.517 56.287 -0.141 0.000 0.812 116 K CB 1.668 34.015 32.500 -0.255 0.000 1.301 116 K HN -0.095 nan 8.250 nan 0.000 0.433 117 D N 1.907 122.321 120.400 0.024 0.000 2.487 117 D HA 0.049 4.689 4.640 0.000 0.000 0.243 117 D C 0.429 176.782 176.300 0.089 0.000 1.154 117 D CA 0.656 54.685 54.000 0.049 0.000 0.876 117 D CB 1.052 41.903 40.800 0.086 0.000 1.161 117 D HN 0.687 nan 8.370 nan 0.000 0.478 118 G N 0.473 109.248 108.800 -0.041 0.000 2.553 118 G HA2 0.230 4.191 3.960 0.000 0.000 0.278 118 G HA3 0.230 4.191 3.960 0.000 0.000 0.278 118 G C 1.246 175.903 174.900 -0.405 0.000 1.349 118 G CA -0.146 44.810 45.100 -0.239 0.000 1.037 118 G HN 0.381 nan 8.290 nan 0.000 0.508 119 V N -3.112 116.355 119.914 -0.744 0.000 3.573 119 V HA 0.252 4.372 4.120 0.000 0.000 0.270 119 V C 0.767 176.868 176.094 0.012 0.000 1.221 119 V CA 0.393 62.284 62.300 -0.682 0.000 1.163 119 V CB -0.822 30.402 31.823 -0.998 0.000 0.847 119 V HN 0.313 nan 8.190 nan 0.000 0.468 120 F N 2.948 122.870 119.950 -0.047 0.000 2.783 120 F HA 0.756 5.283 4.527 0.000 0.000 0.338 120 F C 1.080 177.005 175.800 0.208 0.000 1.178 120 F CA -0.698 57.338 58.000 0.060 0.000 1.343 120 F CB -0.509 38.447 39.000 -0.074 0.000 1.496 120 F HN 0.321 nan 8.300 nan 0.000 0.583 121 G N -0.548 108.594 108.800 0.570 0.000 2.694 121 G HA2 0.311 4.271 3.960 0.000 0.000 0.290 121 G HA3 0.311 4.271 3.960 0.000 0.000 0.290 121 G C 0.426 175.611 174.900 0.474 0.000 1.386 121 G CA -0.559 44.883 45.100 0.569 0.000 0.872 121 G HN 0.163 nan 8.290 nan 0.000 0.475 122 E N -1.090 119.294 120.200 0.306 0.000 2.153 122 E HA -0.050 4.300 4.350 0.000 0.000 0.194 122 E C -0.462 175.855 176.600 -0.473 0.000 0.988 122 E CA 1.313 57.620 56.400 -0.156 0.000 0.811 122 E CB 0.012 29.658 29.700 -0.089 0.000 0.746 122 E HN 0.447 nan 8.360 nan 0.000 0.466 123 Y N -1.219 119.145 120.300 0.107 0.000 2.571 123 Y HA 0.353 4.903 4.550 -0.000 0.000 0.341 123 Y C -0.643 175.337 175.900 0.134 0.000 1.076 123 Y CA -1.506 56.594 58.100 -0.001 0.000 1.029 123 Y CB 1.513 39.965 38.460 -0.014 0.000 1.308 123 Y HN -0.125 nan 8.280 nan 0.000 0.461 124 F N -1.288 118.800 119.950 0.231 0.000 2.626 124 F HA 0.662 5.189 4.527 -0.000 0.000 0.311 124 F C -1.291 174.653 175.800 0.240 0.000 1.088 124 F CA -1.338 56.775 58.000 0.189 0.000 0.949 124 F CB 1.410 40.437 39.000 0.046 0.000 1.322 124 F HN 0.557 nan 8.300 nan 0.000 0.461 125 H N 0.647 119.993 119.070 0.460 0.000 2.467 125 H HA 0.769 5.325 4.556 0.000 0.000 0.326 125 H C -1.682 173.909 175.328 0.438 0.000 1.094 125 H CA -0.743 55.501 56.048 0.325 0.000 1.253 125 H CB 1.650 31.543 29.762 0.218 0.000 1.439 125 H HN 0.669 nan 8.280 nan 0.000 0.479 126 V N 6.661 126.597 119.914 0.036 0.000 2.407 126 V HA 0.135 4.255 4.120 0.000 0.000 0.291 126 V C -0.382 175.646 176.094 -0.111 0.000 1.018 126 V CA -1.142 61.234 62.300 0.125 0.000 0.842 126 V CB 1.172 33.088 31.823 0.155 0.000 0.996 126 V HN 0.939 nan 8.190 nan 0.000 0.426 127 N N 3.523 122.263 118.700 0.066 0.000 2.497 127 N HA 0.079 4.819 4.740 0.000 0.000 0.271 127 N C -0.075 175.491 175.510 0.093 0.000 1.142 127 N CA -0.146 52.971 53.050 0.111 0.000 0.965 127 N CB 1.108 39.694 38.487 0.164 0.000 1.077 127 N HN 0.702 nan 8.380 nan 0.000 0.462 128 D N 0.617 121.088 120.400 0.119 0.000 3.133 128 D HA -0.186 4.454 4.640 0.000 0.000 0.239 128 D C 1.026 177.396 176.300 0.117 0.000 1.136 128 D CA 0.718 54.810 54.000 0.154 0.000 0.898 128 D CB -0.781 40.126 40.800 0.178 0.000 0.959 128 D HN 0.736 nan 8.370 nan 0.000 0.415 129 A N 2.662 125.528 122.820 0.077 0.000 1.884 129 A HA -0.265 4.055 4.320 0.000 0.000 0.219 129 A C 1.852 179.456 177.584 0.033 0.000 1.197 129 A CA 2.099 54.126 52.037 -0.016 0.000 0.637 129 A CB -0.179 18.813 19.000 -0.013 0.000 0.827 129 A HN 0.510 nan 8.150 nan 0.000 0.450 130 D N -1.015 119.515 120.400 0.216 0.000 2.263 130 D HA -0.080 4.560 4.640 0.000 0.000 0.208 130 D C 1.675 178.088 176.300 0.188 0.000 0.971 130 D CA 0.952 55.143 54.000 0.318 0.000 0.867 130 D CB -0.121 40.824 40.800 0.242 0.000 0.929 130 D HN 0.356 nan 8.370 nan 0.000 0.492 131 M N -0.579 119.084 119.600 0.106 0.000 2.414 131 M HA 0.093 4.573 4.480 0.000 0.000 0.251 131 M C 0.542 176.891 176.300 0.082 0.000 1.116 131 M CA 0.389 55.688 55.300 -0.003 0.000 1.056 131 M CB 0.326 32.890 32.600 -0.060 0.000 1.388 131 M HN -0.114 nan 8.290 nan 0.000 0.487 132 N N 0.211 118.982 118.700 0.119 0.000 2.197 132 N HA 0.357 5.097 4.740 0.000 0.000 0.228 132 N C -0.334 175.196 175.510 0.033 0.000 1.212 132 N CA 0.161 53.292 53.050 0.134 0.000 0.883 132 N CB 1.889 40.474 38.487 0.164 0.000 1.107 132 N HN 0.247 nan 8.380 nan 0.000 0.519 133 L N 0.152 121.330 121.223 -0.075 0.000 2.333 133 L HA 0.858 5.198 4.340 0.000 0.000 0.263 133 L C -0.597 176.266 176.870 -0.012 0.000 1.014 133 L CA -0.990 53.725 54.840 -0.209 0.000 0.820 133 L CB 2.178 43.791 42.059 -0.743 0.000 1.352 133 L HN -0.143 nan 8.230 nan 0.000 0.421 134 A N 1.719 124.572 122.820 0.054 0.000 2.486 134 A HA 0.674 4.994 4.320 0.000 0.000 0.300 134 A C -0.938 176.779 177.584 0.221 0.000 1.048 134 A CA -0.548 51.611 52.037 0.202 0.000 0.696 134 A CB 1.360 20.431 19.000 0.120 0.000 1.278 134 A HN 0.439 nan 8.150 nan 0.000 0.405 135 I N 1.951 122.683 120.570 0.270 0.000 2.588 135 I HA 0.093 4.263 4.170 0.000 0.000 0.283 135 I C 0.121 176.304 176.117 0.111 0.000 1.119 135 I CA -0.067 61.356 61.300 0.206 0.000 1.419 135 I CB 0.915 39.001 38.000 0.144 0.000 1.394 135 I HN 0.672 nan 8.210 nan 0.000 0.562 136 L N 9.653 130.930 121.223 0.091 0.000 2.290 136 L HA 0.454 4.794 4.340 0.000 0.000 0.284 136 L C -2.273 174.620 176.870 0.039 0.000 1.078 136 L CA -1.192 53.682 54.840 0.057 0.000 0.815 136 L CB 0.655 42.746 42.059 0.054 0.000 1.162 136 L HN 0.334 nan 8.230 nan 0.000 0.435 137 P HA 0.057 nan 4.420 nan 0.000 0.268 137 P C 0.142 177.448 177.300 0.011 0.000 1.204 137 P CA -0.079 63.025 63.100 0.007 0.000 0.768 137 P CB 0.641 32.334 31.700 -0.011 0.000 0.842 138 K N 2.536 122.942 120.400 0.009 0.000 2.059 138 K HA -0.210 4.110 4.320 0.000 0.000 0.212 138 K C 0.398 177.004 176.600 0.009 0.000 1.050 138 K CA 1.709 58.002 56.287 0.011 0.000 0.927 138 K CB -0.094 32.410 32.500 0.008 0.000 0.714 138 K HN 0.462 nan 8.250 nan 0.000 0.447 139 D N 0.367 120.770 120.400 0.005 0.000 2.460 139 D HA 0.025 4.665 4.640 0.000 0.000 0.229 139 D C -0.255 176.049 176.300 0.006 0.000 1.170 139 D CA 0.139 54.143 54.000 0.006 0.000 0.827 139 D CB 0.200 41.002 40.800 0.003 0.000 0.973 139 D HN 0.300 nan 8.370 nan 0.000 0.496 140 M N 1.739 121.344 119.600 0.008 0.000 2.113 140 M HA 0.312 4.792 4.480 0.000 0.000 0.352 140 M C -2.597 173.712 176.300 0.015 0.000 1.170 140 M CA -1.586 53.720 55.300 0.009 0.000 1.053 140 M CB 1.613 34.217 32.600 0.007 0.000 1.601 140 M HN -0.346 nan 8.290 nan 0.000 0.459 141 P HA 0.032 nan 4.420 nan 0.000 0.263 141 P C 0.401 177.711 177.300 0.018 0.000 1.195 141 P CA 0.039 63.149 63.100 0.018 0.000 0.762 141 P CB 0.508 32.218 31.700 0.016 0.000 0.799 142 L N 2.350 123.585 121.223 0.020 0.000 2.081 142 L HA -0.281 4.059 4.340 0.000 0.000 0.212 142 L C 1.918 178.796 176.870 0.014 0.000 1.080 142 L CA 1.759 56.611 54.840 0.020 0.000 0.754 142 L CB -0.680 41.392 42.059 0.021 0.000 0.893 142 L HN 0.399 nan 8.230 nan 0.000 0.433 143 E N 0.041 120.246 120.200 0.007 0.000 2.058 143 E HA -0.198 4.152 4.350 0.000 0.000 0.194 143 E C 1.949 178.554 176.600 0.010 0.000 0.997 143 E CA 1.371 57.772 56.400 0.003 0.000 0.801 143 E CB -0.320 29.377 29.700 -0.005 0.000 0.746 143 E HN 0.419 nan 8.360 nan 0.000 0.450 144 N N 0.700 119.408 118.700 0.013 0.000 2.084 144 N HA -0.109 4.631 4.740 0.000 0.000 0.190 144 N C 1.730 177.246 175.510 0.011 0.000 1.030 144 N CA 1.542 54.602 53.050 0.017 0.000 0.849 144 N CB -0.656 37.844 38.487 0.023 0.000 1.012 144 N HN 0.239 nan 8.380 nan 0.000 0.423 145 A N 0.692 123.520 122.820 0.012 0.000 1.978 145 A HA -0.098 4.222 4.320 0.000 0.000 0.220 145 A C 2.352 179.941 177.584 0.008 0.000 1.170 145 A CA 1.306 53.349 52.037 0.011 0.000 0.636 145 A CB -0.708 18.303 19.000 0.019 0.000 0.810 145 A HN 0.137 nan 8.150 nan 0.000 0.448 146 V N -0.144 119.776 119.914 0.010 0.000 2.759 146 V HA -0.209 3.911 4.120 0.000 0.000 0.256 146 V C 2.364 178.455 176.094 -0.006 0.000 1.080 146 V CA 1.519 63.824 62.300 0.008 0.000 1.101 146 V CB -0.660 31.173 31.823 0.015 0.000 0.698 146 V HN 0.513 nan 8.190 nan 0.000 0.477 147 M N -0.827 118.765 119.600 -0.012 0.000 2.557 147 M HA 0.038 4.518 4.480 0.000 0.000 0.259 147 M C 1.986 178.248 176.300 -0.064 0.000 1.086 147 M CA 1.455 56.736 55.300 -0.031 0.000 1.096 147 M CB -0.747 31.840 32.600 -0.022 0.000 1.424 147 M HN 0.338 nan 8.290 nan 0.000 0.488 148 I N 0.154 120.692 120.570 -0.054 0.000 2.406 148 I HA -0.214 3.956 4.170 0.000 0.000 0.249 148 I C 2.403 178.483 176.117 -0.062 0.000 1.122 148 I CA 1.562 62.817 61.300 -0.075 0.000 1.431 148 I CB -0.673 37.301 38.000 -0.042 0.000 1.087 148 I HN 0.338 nan 8.210 nan 0.000 0.424 149 T N -2.342 112.196 114.554 -0.028 0.000 2.869 149 T HA -0.238 4.112 4.350 0.000 0.000 0.270 149 T C 1.282 175.971 174.700 -0.019 0.000 1.082 149 T CA 2.104 64.200 62.100 -0.006 0.000 1.123 149 T CB -0.043 68.835 68.868 0.018 0.000 0.856 149 T HN 0.400 nan 8.240 nan 0.000 0.499 150 D N -1.168 119.206 120.400 -0.043 0.000 2.410 150 D HA 0.159 4.799 4.640 0.000 0.000 0.218 150 D C 1.818 178.064 176.300 -0.090 0.000 1.359 150 D CA -0.042 53.922 54.000 -0.061 0.000 1.348 150 D CB -0.419 40.383 40.800 0.004 0.000 1.797 150 D HN 0.047 nan 8.370 nan 0.000 0.409 151 M N 0.623 120.174 119.600 -0.080 0.000 2.080 151 M HA -0.070 4.410 4.480 0.000 0.000 0.260 151 M C 2.393 178.598 176.300 -0.158 0.000 1.068 151 M CA 1.402 56.645 55.300 -0.093 0.000 1.109 151 M CB -1.101 31.456 32.600 -0.073 0.000 1.342 151 M HN 0.274 nan 8.290 nan 0.000 0.405 152 M N -0.615 118.843 119.600 -0.237 0.000 2.067 152 M HA -0.207 4.273 4.480 0.000 0.000 0.260 152 M C 2.320 178.352 176.300 -0.447 0.000 1.069 152 M CA 2.128 57.142 55.300 -0.477 0.000 1.117 152 M CB -0.311 31.992 32.600 -0.494 0.000 1.334 152 M HN 0.340 nan 8.290 nan 0.000 0.407 153 T N -0.533 113.876 114.554 -0.241 0.000 2.788 153 T HA -0.135 4.215 4.350 0.000 0.000 0.268 153 T C 1.471 176.149 174.700 -0.036 0.000 1.044 153 T CA 2.152 64.180 62.100 -0.120 0.000 1.139 153 T CB -0.270 68.537 68.868 -0.101 0.000 0.867 153 T HN 0.532 nan 8.240 nan 0.000 0.454 154 T N 0.271 114.791 114.554 -0.056 0.000 2.732 154 T HA 0.098 4.448 4.350 0.000 0.000 0.261 154 T C 2.058 176.811 174.700 0.088 0.000 1.040 154 T CA 1.191 63.292 62.100 0.002 0.000 1.145 154 T CB -0.954 67.882 68.868 -0.053 0.000 0.866 154 T HN 0.505 nan 8.240 nan 0.000 0.427 155 G N 0.931 109.768 108.800 0.062 0.000 2.418 155 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 155 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 155 G C 1.248 176.324 174.900 0.294 0.000 1.158 155 G CA 0.402 45.583 45.100 0.136 0.000 0.771 155 G HN 0.361 nan 8.290 nan 0.000 0.545 156 F N 0.479 120.440 119.950 0.018 0.000 2.216 156 F HA 0.020 4.547 4.527 -0.000 0.000 0.300 156 F C 2.279 178.129 175.800 0.083 0.000 1.085 156 F CA 0.682 58.702 58.000 0.034 0.000 1.326 156 F CB -1.006 38.012 39.000 0.030 0.000 1.027 156 F HN 0.320 nan 8.300 nan 0.000 0.497 157 H N -0.517 118.661 119.070 0.180 0.000 2.423 157 H HA -0.066 4.490 4.556 0.000 0.000 0.297 157 H C 2.359 177.733 175.328 0.077 0.000 1.075 157 H CA 0.908 57.017 56.048 0.100 0.000 1.342 157 H CB -0.106 29.694 29.762 0.064 0.000 1.395 157 H HN 0.313 nan 8.280 nan 0.000 0.530 158 G N 0.082 108.941 108.800 0.098 0.000 2.422 158 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 158 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 158 G C 1.859 176.754 174.900 -0.009 0.000 1.146 158 G CA 0.698 45.813 45.100 0.024 0.000 0.769 158 G HN 0.481 nan 8.290 nan 0.000 0.547 159 A N 0.793 123.618 122.820 0.007 0.000 1.929 159 A HA 0.076 4.396 4.320 0.000 0.000 0.216 159 A C 2.142 179.698 177.584 -0.048 0.000 1.176 159 A CA 1.775 53.793 52.037 -0.031 0.000 0.628 159 A CB -0.285 18.670 19.000 -0.075 0.000 0.816 159 A HN 0.437 nan 8.150 nan 0.000 0.444 160 E N 0.013 120.187 120.200 -0.043 0.000 2.051 160 E HA -0.131 4.219 4.350 0.000 0.000 0.192 160 E C 1.871 178.422 176.600 -0.082 0.000 0.991 160 E CA 1.206 57.578 56.400 -0.046 0.000 0.799 160 E CB -0.303 29.402 29.700 0.009 0.000 0.748 160 E HN 0.594 nan 8.360 nan 0.000 0.449 161 L N 0.532 121.658 121.223 -0.162 0.000 2.191 161 L HA -0.117 4.223 4.340 0.000 0.000 0.212 161 L C 2.403 179.241 176.870 -0.052 0.000 1.103 161 L CA 0.656 55.416 54.840 -0.134 0.000 0.769 161 L CB -0.352 41.587 42.059 -0.200 0.000 0.908 161 L HN 0.145 nan 8.230 nan 0.000 0.438 162 A N -1.020 121.775 122.820 -0.042 0.000 2.172 162 A HA -0.186 4.134 4.320 0.000 0.000 0.216 162 A C 0.845 178.424 177.584 -0.008 0.000 1.154 162 A CA 0.770 52.799 52.037 -0.014 0.000 0.701 162 A CB -0.397 18.597 19.000 -0.011 0.000 0.789 162 A HN 0.505 nan 8.150 nan 0.000 0.465 163 D N -0.753 119.638 120.400 -0.015 0.000 2.735 163 D HA -0.157 4.483 4.640 0.000 0.000 0.235 163 D C -0.304 175.990 176.300 -0.010 0.000 1.175 163 D CA 0.501 54.496 54.000 -0.009 0.000 0.683 163 D CB -1.686 39.115 40.800 0.002 0.000 1.008 163 D HN 0.536 nan 8.370 nan 0.000 0.416 164 I N 0.683 121.242 120.570 -0.018 0.000 2.648 164 I HA -0.002 4.168 4.170 0.000 0.000 0.284 164 I C 1.236 177.342 176.117 -0.019 0.000 1.153 164 I CA 0.199 61.488 61.300 -0.019 0.000 1.426 164 I CB 0.679 38.661 38.000 -0.030 0.000 1.381 164 I HN 0.147 nan 8.210 nan 0.000 0.571 165 Q N 4.912 124.703 119.800 -0.015 0.000 2.226 165 Q HA 0.448 4.788 4.340 0.000 0.000 0.256 165 Q C -0.608 175.382 176.000 -0.017 0.000 0.962 165 Q CA -0.546 55.249 55.803 -0.014 0.000 0.887 165 Q CB 1.716 30.447 28.738 -0.010 0.000 1.282 165 Q HN 0.445 nan 8.270 nan 0.000 0.449 166 M N 2.234 121.823 119.600 -0.017 0.000 2.435 166 M HA 0.176 4.656 4.480 0.000 0.000 0.338 166 M C 0.511 176.802 176.300 -0.015 0.000 1.628 166 M CA 0.970 56.259 55.300 -0.018 0.000 1.215 166 M CB -0.498 32.091 32.600 -0.018 0.000 1.905 166 M HN 0.991 nan 8.290 nan 0.000 0.457 167 G N 2.076 110.867 108.800 -0.015 0.000 2.184 167 G HA2 -0.179 3.781 3.960 0.000 0.000 0.206 167 G HA3 -0.179 3.781 3.960 0.000 0.000 0.206 167 G C 0.095 174.990 174.900 -0.009 0.000 0.995 167 G CA -0.286 44.807 45.100 -0.011 0.000 0.651 167 G HN 0.588 nan 8.290 nan 0.000 0.511 168 S N 0.900 116.595 115.700 -0.009 0.000 2.572 168 S HA 0.521 4.991 4.470 0.000 0.000 0.279 168 S C 0.841 175.439 174.600 -0.004 0.000 1.341 168 S CA 0.427 58.624 58.200 -0.006 0.000 1.043 168 S CB 1.213 64.409 63.200 -0.006 0.000 0.887 168 S HN 1.377 nan 8.310 nan 0.000 0.516 169 S N 1.536 117.236 115.700 0.000 0.000 2.499 169 S HA 0.643 5.113 4.470 0.000 0.000 0.279 169 S C -0.460 174.143 174.600 0.005 0.000 1.219 169 S CA -0.752 57.449 58.200 0.003 0.000 1.062 169 S CB 0.662 63.864 63.200 0.004 0.000 0.978 169 S HN 0.403 nan 8.310 nan 0.000 0.489 170 V N 2.746 122.663 119.914 0.006 0.000 2.789 170 V HA 0.583 4.703 4.120 0.000 0.000 0.311 170 V C -0.604 175.498 176.094 0.013 0.000 1.073 170 V CA -0.807 61.499 62.300 0.010 0.000 0.921 170 V CB 2.039 33.866 31.823 0.006 0.000 1.009 170 V HN 0.831 nan 8.190 nan 0.000 0.426 171 V N 3.979 123.904 119.914 0.017 0.000 2.487 171 V HA 0.508 4.628 4.120 0.000 0.000 0.298 171 V C -0.495 175.614 176.094 0.026 0.000 1.028 171 V CA -0.565 61.746 62.300 0.018 0.000 0.860 171 V CB 2.107 33.939 31.823 0.016 0.000 0.991 171 V HN 0.625 nan 8.190 nan 0.000 0.427 172 V N 6.481 126.412 119.914 0.029 0.000 2.334 172 V HA 0.449 4.569 4.120 0.000 0.000 0.281 172 V C 0.001 176.122 176.094 0.045 0.000 1.016 172 V CA -0.371 61.953 62.300 0.040 0.000 0.832 172 V CB 1.517 33.367 31.823 0.044 0.000 0.999 172 V HN 0.681 nan 8.190 nan 0.000 0.439 173 I N 5.099 125.701 120.570 0.054 0.000 2.294 173 I HA 0.599 4.769 4.170 0.000 0.000 0.295 173 I C 0.874 177.038 176.117 0.078 0.000 1.098 173 I CA 0.271 61.613 61.300 0.071 0.000 1.277 173 I CB 0.615 38.666 38.000 0.086 0.000 1.434 173 I HN 0.869 nan 8.210 nan 0.000 0.498 174 G N 6.670 115.520 108.800 0.083 0.000 3.438 174 G HA2 -0.091 3.869 3.960 0.000 0.000 0.684 174 G HA3 -0.091 3.869 3.960 0.000 0.000 0.684 174 G C -0.423 174.520 174.900 0.070 0.000 1.192 174 G CA -0.700 44.448 45.100 0.079 0.000 1.013 174 G HN 0.846 nan 8.290 nan 0.000 0.530 175 I N 0.951 121.565 120.570 0.073 0.000 3.531 175 I HA 0.589 4.759 4.170 0.000 0.000 0.341 175 I C 0.883 177.046 176.117 0.077 0.000 1.550 175 I CA -0.168 61.179 61.300 0.078 0.000 1.087 175 I CB 0.213 38.263 38.000 0.084 0.000 1.408 175 I HN 0.625 nan 8.210 nan 0.000 0.484 176 G N 0.736 109.574 108.800 0.063 0.000 2.510 176 G HA2 0.485 4.445 3.960 0.000 0.000 0.280 176 G HA3 0.485 4.445 3.960 0.000 0.000 0.280 176 G C 1.003 175.935 174.900 0.053 0.000 1.386 176 G CA 0.014 45.146 45.100 0.053 0.000 1.047 176 G HN 0.343 nan 8.290 nan 0.000 0.527 177 A N -1.310 121.533 122.820 0.038 0.000 1.884 177 A HA -0.120 4.200 4.320 0.000 0.000 0.219 177 A C 2.562 180.153 177.584 0.010 0.000 1.197 177 A CA 2.641 54.695 52.037 0.028 0.000 0.637 177 A CB -1.006 18.000 19.000 0.010 0.000 0.827 177 A HN 0.601 nan 8.150 nan 0.000 0.450 178 V N -0.279 119.640 119.914 0.009 0.000 2.343 178 V HA -0.163 3.957 4.120 0.000 0.000 0.247 178 V C 2.797 178.906 176.094 0.024 0.000 1.051 178 V CA 2.001 64.305 62.300 0.007 0.000 1.036 178 V CB -1.493 30.335 31.823 0.009 0.000 0.654 178 V HN 0.656 nan 8.190 nan 0.000 0.451 179 G N -0.524 108.298 108.800 0.037 0.000 2.443 179 G HA2 -0.160 3.800 3.960 0.000 0.000 0.219 179 G HA3 -0.160 3.800 3.960 0.000 0.000 0.219 179 G C 1.575 176.507 174.900 0.053 0.000 1.131 179 G CA 0.639 45.769 45.100 0.050 0.000 0.775 179 G HN 0.462 nan 8.290 nan 0.000 0.547 180 L N -0.104 121.149 121.223 0.050 0.000 2.072 180 L HA 0.020 4.360 4.340 0.000 0.000 0.205 180 L C 2.928 179.733 176.870 -0.109 0.000 1.079 180 L CA 0.610 55.481 54.840 0.052 0.000 0.752 180 L CB -0.257 41.880 42.059 0.130 0.000 0.906 180 L HN 0.142 nan 8.230 nan 0.000 0.436 181 M N -0.521 119.019 119.600 -0.099 0.000 2.394 181 M HA -0.035 4.445 4.480 0.000 0.000 0.264 181 M C 2.233 178.600 176.300 0.112 0.000 1.073 181 M CA 1.224 56.487 55.300 -0.061 0.000 1.111 181 M CB -1.312 31.239 32.600 -0.081 0.000 1.401 181 M HN 0.278 nan 8.290 nan 0.000 0.448 182 G N 0.402 109.243 108.800 0.069 0.000 2.394 182 G HA2 -0.117 3.843 3.960 0.000 0.000 0.215 182 G HA3 -0.117 3.843 3.960 0.000 0.000 0.215 182 G C 1.646 176.572 174.900 0.043 0.000 1.165 182 G CA 0.249 45.395 45.100 0.076 0.000 0.784 182 G HN 0.409 nan 8.290 nan 0.000 0.535 183 I N 1.340 121.934 120.570 0.040 0.000 2.252 183 I HA -0.150 4.020 4.170 0.000 0.000 0.245 183 I C 3.292 179.425 176.117 0.026 0.000 1.102 183 I CA 0.944 62.272 61.300 0.046 0.000 1.385 183 I CB -0.207 37.852 38.000 0.099 0.000 1.064 183 I HN 0.240 nan 8.210 nan 0.000 0.414 184 A N 0.961 123.784 122.820 0.004 0.000 1.902 184 A HA -0.135 4.185 4.320 0.000 0.000 0.217 184 A C 2.429 179.953 177.584 -0.101 0.000 1.181 184 A CA 1.956 53.991 52.037 -0.002 0.000 0.623 184 A CB -1.415 17.539 19.000 -0.077 0.000 0.818 184 A HN 0.465 nan 8.150 nan 0.000 0.443 185 G N -0.600 108.109 108.800 -0.153 0.000 2.418 185 G HA2 0.026 3.986 3.960 0.000 0.000 0.217 185 G HA3 0.026 3.986 3.960 0.000 0.000 0.217 185 G C 1.743 176.474 174.900 -0.282 0.000 1.158 185 G CA 1.383 46.182 45.100 -0.502 0.000 0.771 185 G HN 0.804 nan 8.290 nan 0.000 0.545 186 A N 0.680 123.422 122.820 -0.129 0.000 1.933 186 A HA -0.038 4.282 4.320 0.000 0.000 0.218 186 A C 2.204 179.738 177.584 -0.083 0.000 1.175 186 A CA 2.144 54.130 52.037 -0.084 0.000 0.628 186 A CB -0.397 18.582 19.000 -0.035 0.000 0.814 186 A HN 0.420 nan 8.150 nan 0.000 0.444 187 K N -0.259 120.094 120.400 -0.078 0.000 2.097 187 K HA 0.019 4.339 4.320 0.000 0.000 0.205 187 K C 1.327 177.874 176.600 -0.089 0.000 1.050 187 K CA 1.050 57.300 56.287 -0.063 0.000 0.938 187 K CB -0.256 32.220 32.500 -0.039 0.000 0.718 187 K HN 0.465 nan 8.250 nan 0.000 0.442 188 L N 1.058 122.194 121.223 -0.146 0.000 2.675 188 L HA 0.033 4.373 4.340 0.000 0.000 0.239 188 L C 1.309 178.087 176.870 -0.153 0.000 1.151 188 L CA 0.081 54.822 54.840 -0.165 0.000 0.905 188 L CB 0.048 41.949 42.059 -0.263 0.000 1.057 188 L HN 0.085 nan 8.230 nan 0.000 0.435 189 R N -0.521 119.903 120.500 -0.126 0.000 2.509 189 R HA 0.277 4.617 4.340 0.000 0.000 0.297 189 R C 1.074 177.337 176.300 -0.062 0.000 0.951 189 R CA 0.612 56.655 56.100 -0.095 0.000 1.103 189 R CB 0.932 31.174 30.300 -0.097 0.000 1.283 189 R HN 0.234 nan 8.270 nan 0.000 0.534 190 G N 0.908 109.674 108.800 -0.058 0.000 2.141 190 G HA2 -0.270 3.690 3.960 0.000 0.000 0.231 190 G HA3 -0.270 3.690 3.960 0.000 0.000 0.231 190 G C 0.349 175.230 174.900 -0.032 0.000 0.984 190 G CA 0.074 45.150 45.100 -0.040 0.000 0.660 190 G HN 0.513 nan 8.290 nan 0.000 0.525 191 A N -0.162 122.638 122.820 -0.034 0.000 2.507 191 A HA 0.675 4.995 4.320 0.000 0.000 0.235 191 A C 1.549 179.123 177.584 -0.018 0.000 1.070 191 A CA 1.452 53.475 52.037 -0.023 0.000 0.768 191 A CB 0.364 19.351 19.000 -0.022 0.000 1.011 191 A HN 1.543 nan 8.150 nan 0.000 0.502 192 G N 0.536 109.329 108.800 -0.012 0.000 2.548 192 G HA2 0.226 4.186 3.960 0.000 0.000 0.221 192 G HA3 0.226 4.186 3.960 0.000 0.000 0.221 192 G C 0.673 175.569 174.900 -0.005 0.000 1.796 192 G CA -0.082 45.012 45.100 -0.009 0.000 0.889 192 G HN 0.842 nan 8.290 nan 0.000 0.599 193 R N 0.345 120.844 120.500 -0.003 0.000 2.389 193 R HA 0.451 4.791 4.340 0.000 0.000 0.295 193 R C -0.951 175.351 176.300 0.003 0.000 1.075 193 R CA -0.056 56.045 56.100 0.001 0.000 1.005 193 R CB 0.144 30.445 30.300 0.002 0.000 0.987 193 R HN 0.228 nan 8.270 nan 0.000 0.452 194 I N 6.824 127.398 120.570 0.007 0.000 2.439 194 I HA 0.287 4.457 4.170 0.000 0.000 0.285 194 I C -0.486 175.640 176.117 0.016 0.000 1.021 194 I CA -0.653 60.654 61.300 0.012 0.000 1.091 194 I CB 1.841 39.851 38.000 0.017 0.000 1.242 194 I HN 0.512 nan 8.210 nan 0.000 0.439 195 I N 5.405 125.983 120.570 0.014 0.000 2.339 195 I HA 0.472 4.642 4.170 0.000 0.000 0.290 195 I C 0.694 176.820 176.117 0.015 0.000 0.994 195 I CA -0.338 60.968 61.300 0.010 0.000 1.191 195 I CB 1.634 39.634 38.000 0.001 0.000 1.343 195 I HN 0.586 nan 8.210 nan 0.000 0.458 196 G N 5.299 114.110 108.800 0.019 0.000 2.389 196 G HA2 0.608 4.568 3.960 0.000 0.000 0.328 196 G HA3 0.608 4.568 3.960 0.000 0.000 0.328 196 G C -0.857 174.049 174.900 0.010 0.000 1.133 196 G CA -0.388 44.729 45.100 0.028 0.000 0.891 196 G HN 0.346 nan 8.290 nan 0.000 0.485 197 V N 1.288 121.210 119.914 0.014 0.000 2.378 197 V HA 0.897 5.017 4.120 0.000 0.000 0.288 197 V C 0.594 176.715 176.094 0.044 0.000 1.016 197 V CA 0.271 62.564 62.300 -0.011 0.000 0.840 197 V CB 0.649 32.445 31.823 -0.045 0.000 0.994 197 V HN 1.323 nan 8.190 nan 0.000 0.431 198 G N 2.868 111.696 108.800 0.047 0.000 2.356 198 G HA2 0.488 4.448 3.960 0.000 0.000 0.294 198 G HA3 0.488 4.448 3.960 0.000 0.000 0.294 198 G C -0.067 174.875 174.900 0.071 0.000 1.423 198 G CA 0.241 45.391 45.100 0.084 0.000 0.806 198 G HN 0.788 nan 8.290 nan 0.000 0.527 199 S N -1.264 114.482 115.700 0.077 0.000 2.653 199 S HA 0.226 4.696 4.470 0.000 0.000 0.259 199 S C 0.891 175.520 174.600 0.049 0.000 1.076 199 S CA 0.020 58.256 58.200 0.061 0.000 1.051 199 S CB 0.153 63.396 63.200 0.072 0.000 0.994 199 S HN 0.734 nan 8.310 nan 0.000 0.552 200 R N 3.075 123.604 120.500 0.049 0.000 2.473 200 R HA 0.154 4.494 4.340 0.000 0.000 0.315 200 R C -1.992 174.331 176.300 0.038 0.000 0.972 200 R CA -1.070 55.055 56.100 0.041 0.000 1.047 200 R CB 0.126 30.451 30.300 0.040 0.000 0.932 200 R HN 0.065 nan 8.270 nan 0.000 0.411 201 P HA -0.254 nan 4.420 nan 0.000 0.217 201 P C 1.028 178.343 177.300 0.026 0.000 1.158 201 P CA 1.086 64.202 63.100 0.027 0.000 0.887 201 P CB 0.015 31.728 31.700 0.021 0.000 0.792 202 I N -1.246 119.340 120.570 0.026 0.000 2.361 202 I HA -0.223 3.947 4.170 0.000 0.000 0.251 202 I C 1.838 177.976 176.117 0.035 0.000 1.133 202 I CA 1.481 62.795 61.300 0.023 0.000 1.413 202 I CB -0.728 37.288 38.000 0.026 0.000 1.073 202 I HN -0.009 nan 8.210 nan 0.000 0.424 203 C N -1.115 118.214 119.300 0.048 0.000 2.466 203 C HA -0.044 4.416 4.460 0.000 0.000 0.278 203 C C 2.793 177.828 174.990 0.074 0.000 1.288 203 C CA 0.637 59.696 59.018 0.069 0.000 1.722 203 C CB -0.845 26.936 27.740 0.068 0.000 2.017 203 C HN 0.385 nan 8.230 nan 0.000 0.488 204 V N 1.323 121.272 119.914 0.058 0.000 2.332 204 V HA -0.198 3.922 4.120 0.000 0.000 0.248 204 V C 2.535 178.662 176.094 0.055 0.000 1.055 204 V CA 1.924 64.257 62.300 0.055 0.000 1.038 204 V CB -0.579 31.268 31.823 0.041 0.000 0.651 204 V HN 0.529 nan 8.190 nan 0.000 0.450 205 E N 0.118 120.343 120.200 0.042 0.000 2.107 205 E HA -0.061 4.289 4.350 0.000 0.000 0.191 205 E C 2.337 178.964 176.600 0.044 0.000 0.982 205 E CA 1.327 57.747 56.400 0.033 0.000 0.809 205 E CB -0.484 29.218 29.700 0.004 0.000 0.756 205 E HN 0.571 nan 8.360 nan 0.000 0.459 206 A N 1.518 124.365 122.820 0.045 0.000 1.930 206 A HA -0.022 4.298 4.320 0.000 0.000 0.217 206 A C 2.406 180.088 177.584 0.163 0.000 1.175 206 A CA 1.750 53.817 52.037 0.050 0.000 0.627 206 A CB -0.479 18.579 19.000 0.098 0.000 0.815 206 A HN 0.246 nan 8.150 nan 0.000 0.443 207 A N 0.212 123.142 122.820 0.183 0.000 1.883 207 A HA -0.193 4.127 4.320 0.000 0.000 0.217 207 A C 2.106 179.788 177.584 0.164 0.000 1.186 207 A CA 1.877 54.037 52.037 0.206 0.000 0.624 207 A CB -0.466 18.616 19.000 0.138 0.000 0.822 207 A HN 0.547 nan 8.150 nan 0.000 0.444 208 K N -1.593 118.876 120.400 0.114 0.000 2.097 208 K HA -0.114 4.206 4.320 0.000 0.000 0.206 208 K C 1.772 178.420 176.600 0.080 0.000 1.049 208 K CA 1.509 57.846 56.287 0.084 0.000 0.933 208 K CB -0.346 32.195 32.500 0.068 0.000 0.717 208 K HN 0.515 nan 8.250 nan 0.000 0.442 209 F N 0.548 120.451 119.950 -0.079 0.000 2.171 209 F HA -0.209 4.318 4.527 0.000 0.000 0.300 209 F C 1.603 177.315 175.800 -0.147 0.000 1.090 209 F CA 1.376 59.275 58.000 -0.169 0.000 1.293 209 F CB -0.101 38.703 39.000 -0.327 0.000 1.013 209 F HN -0.027 nan 8.300 nan 0.000 0.486 210 Y N -0.110 120.195 120.300 0.007 0.000 2.519 210 Y HA 0.247 4.797 4.550 -0.000 0.000 0.287 210 Y C 2.141 177.988 175.900 -0.088 0.000 1.128 210 Y CA 0.619 58.673 58.100 -0.077 0.000 1.282 210 Y CB -0.099 38.411 38.460 0.083 0.000 1.027 210 Y HN 0.208 nan 8.280 nan 0.000 0.551 211 G N -1.692 107.153 108.800 0.074 0.000 3.288 211 G HA2 0.045 4.005 3.960 0.000 0.000 0.219 211 G HA3 0.045 4.005 3.960 0.000 0.000 0.219 211 G C 0.060 174.983 174.900 0.038 0.000 0.944 211 G CA -0.411 44.708 45.100 0.032 0.000 0.854 211 G HN 0.410 nan 8.290 nan 0.000 0.632 212 A N 1.189 124.046 122.820 0.062 0.000 2.488 212 A HA 0.569 4.889 4.320 0.000 0.000 0.249 212 A C 1.566 179.169 177.584 0.031 0.000 1.083 212 A CA 1.529 53.596 52.037 0.049 0.000 0.768 212 A CB 0.287 19.325 19.000 0.064 0.000 1.017 212 A HN 1.199 nan 8.150 nan 0.000 0.496 213 T N -0.675 113.891 114.554 0.021 0.000 3.037 213 T HA 0.247 4.597 4.350 0.000 0.000 0.252 213 T C -0.019 174.689 174.700 0.013 0.000 1.073 213 T CA 0.900 63.009 62.100 0.014 0.000 1.091 213 T CB -0.199 68.674 68.868 0.008 0.000 0.935 213 T HN 0.611 nan 8.240 nan 0.000 0.488 214 D N 0.095 120.504 120.400 0.014 0.000 2.756 214 D HA 0.605 5.245 4.640 0.000 0.000 0.226 214 D C -1.327 174.979 176.300 0.011 0.000 1.186 214 D CA -0.641 53.365 54.000 0.010 0.000 0.845 214 D CB 1.866 42.668 40.800 0.004 0.000 1.610 214 D HN 0.018 nan 8.370 nan 0.000 0.465 215 I N 1.885 122.459 120.570 0.007 0.000 2.533 215 I HA 0.441 4.611 4.170 0.000 0.000 0.290 215 I C -0.899 175.211 176.117 -0.011 0.000 1.056 215 I CA -0.484 60.819 61.300 0.005 0.000 1.057 215 I CB 1.443 39.453 38.000 0.016 0.000 1.240 215 I HN 0.342 nan 8.210 nan 0.000 0.423 216 L N 5.157 126.361 121.223 -0.030 0.000 2.370 216 L HA 0.563 4.903 4.340 0.000 0.000 0.266 216 L C -0.452 176.368 176.870 -0.084 0.000 1.002 216 L CA -0.674 54.128 54.840 -0.063 0.000 0.818 216 L CB 2.507 44.509 42.059 -0.096 0.000 1.325 216 L HN 0.510 nan 8.230 nan 0.000 0.418 217 N N -0.274 118.375 118.700 -0.085 0.000 2.265 217 N HA 0.280 5.020 4.740 0.000 0.000 0.300 217 N C 0.024 175.483 175.510 -0.085 0.000 1.148 217 N CA -0.480 52.538 53.050 -0.052 0.000 0.772 217 N CB 1.408 39.904 38.487 0.014 0.000 1.434 217 N HN 0.366 nan 8.380 nan 0.000 0.481 218 Y N 1.023 121.327 120.300 0.007 0.000 2.421 218 Y HA -0.094 4.456 4.550 0.000 0.000 0.292 218 Y C 2.205 178.095 175.900 -0.016 0.000 1.136 218 Y CA 0.988 59.087 58.100 -0.002 0.000 1.255 218 Y CB 0.152 38.612 38.460 -0.001 0.000 0.991 218 Y HN 0.574 nan 8.280 nan 0.000 0.552 219 K N 0.632 121.104 120.400 0.120 0.000 2.209 219 K HA -0.239 4.081 4.320 0.000 0.000 0.204 219 K C 1.018 177.633 176.600 0.025 0.000 1.048 219 K CA 1.814 58.137 56.287 0.060 0.000 0.940 219 K CB -1.050 31.476 32.500 0.042 0.000 0.729 219 K HN 0.366 nan 8.250 nan 0.000 0.451 220 N N 0.494 119.202 118.700 0.013 0.000 2.571 220 N HA 0.013 4.753 4.740 0.000 0.000 0.189 220 N C 0.557 176.058 175.510 -0.016 0.000 1.154 220 N CA 0.589 53.637 53.050 -0.004 0.000 0.907 220 N CB 0.194 38.674 38.487 -0.011 0.000 0.977 220 N HN 0.564 nan 8.380 nan 0.000 0.449 221 G N -0.431 108.352 108.800 -0.028 0.000 2.516 221 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 221 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 221 G C -1.069 173.773 174.900 -0.097 0.000 1.165 221 G CA -0.625 44.405 45.100 -0.117 0.000 1.013 221 G HN 0.468 nan 8.290 nan 0.000 0.590 222 H N 0.339 119.439 119.070 0.051 0.000 2.975 222 H HA 0.371 4.927 4.556 0.000 0.000 0.303 222 H C 1.574 176.911 175.328 0.015 0.000 1.023 222 H CA 0.253 56.333 56.048 0.053 0.000 1.473 222 H CB 1.174 30.960 29.762 0.039 0.000 1.498 222 H HN 0.525 nan 8.280 nan 0.000 0.549 223 I N 4.139 124.773 120.570 0.106 0.000 2.361 223 I HA -0.232 3.938 4.170 0.000 0.000 0.251 223 I C 1.577 177.699 176.117 0.009 0.000 1.133 223 I CA 1.095 62.368 61.300 -0.046 0.000 1.413 223 I CB -0.034 37.846 38.000 -0.200 0.000 1.073 223 I HN 0.513 nan 8.210 nan 0.000 0.424 224 V N 0.548 120.501 119.914 0.066 0.000 2.261 224 V HA -0.279 3.841 4.120 0.000 0.000 0.246 224 V C 2.201 178.317 176.094 0.036 0.000 1.047 224 V CA 2.133 64.460 62.300 0.043 0.000 1.015 224 V CB -0.949 30.899 31.823 0.040 0.000 0.642 224 V HN 0.356 nan 8.190 nan 0.000 0.446 225 D N -0.317 120.120 120.400 0.062 0.000 2.149 225 D HA -0.188 4.452 4.640 0.000 0.000 0.198 225 D C 2.357 178.680 176.300 0.038 0.000 0.990 225 D CA 1.262 55.293 54.000 0.052 0.000 0.839 225 D CB -0.222 40.636 40.800 0.096 0.000 0.948 225 D HN 0.542 nan 8.370 nan 0.000 0.460 226 Q N 0.089 119.909 119.800 0.033 0.000 2.050 226 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 226 Q C 2.435 178.434 176.000 -0.001 0.000 0.980 226 Q CA 0.916 56.723 55.803 0.007 0.000 0.840 226 Q CB -0.044 28.681 28.738 -0.022 0.000 0.898 226 Q HN 0.167 nan 8.270 nan 0.000 0.424 227 V N 0.895 120.806 119.914 -0.005 0.000 2.332 227 V HA -0.280 3.840 4.120 0.000 0.000 0.248 227 V C 2.254 178.350 176.094 0.004 0.000 1.055 227 V CA 1.418 63.716 62.300 -0.004 0.000 1.038 227 V CB -0.434 31.388 31.823 -0.002 0.000 0.651 227 V HN 0.425 nan 8.190 nan 0.000 0.450 228 M N -0.439 119.167 119.600 0.009 0.000 2.175 228 M HA -0.127 4.353 4.480 0.000 0.000 0.264 228 M C 2.112 178.417 176.300 0.008 0.000 1.063 228 M CA 1.600 56.905 55.300 0.009 0.000 1.119 228 M CB -1.112 31.494 32.600 0.010 0.000 1.377 228 M HN 0.333 nan 8.290 nan 0.000 0.415 229 K N 0.106 120.512 120.400 0.010 0.000 2.097 229 K HA -0.044 4.276 4.320 0.000 0.000 0.205 229 K C 2.074 178.677 176.600 0.006 0.000 1.050 229 K CA 0.927 57.220 56.287 0.009 0.000 0.938 229 K CB -0.191 32.316 32.500 0.011 0.000 0.718 229 K HN 0.280 nan 8.250 nan 0.000 0.442 230 L N 0.698 121.923 121.223 0.004 0.000 2.093 230 L HA -0.112 4.228 4.340 0.000 0.000 0.208 230 L C 2.060 178.931 176.870 0.003 0.000 1.085 230 L CA 1.331 56.172 54.840 0.002 0.000 0.755 230 L CB -0.444 41.615 42.059 -0.001 0.000 0.904 230 L HN 0.325 nan 8.230 nan 0.000 0.435 231 T N -4.580 109.976 114.554 0.004 0.000 3.186 231 T HA 0.130 4.480 4.350 0.000 0.000 0.257 231 T C 0.732 175.435 174.700 0.005 0.000 1.029 231 T CA -0.405 61.697 62.100 0.004 0.000 0.916 231 T CB -0.165 68.706 68.868 0.006 0.000 1.041 231 T HN 0.262 nan 8.240 nan 0.000 0.562 232 N N 1.407 120.110 118.700 0.005 0.000 2.714 232 N HA -0.199 4.541 4.740 0.000 0.000 0.250 232 N C 0.989 176.502 175.510 0.005 0.000 1.117 232 N CA 1.100 54.153 53.050 0.005 0.000 0.719 232 N CB -1.581 36.908 38.487 0.004 0.000 1.081 232 N HN 1.071 nan 8.380 nan 0.000 0.557 233 G N -0.635 108.169 108.800 0.006 0.000 2.160 233 G HA2 -0.348 3.612 3.960 0.000 0.000 0.244 233 G HA3 -0.348 3.612 3.960 0.000 0.000 0.244 233 G C 0.818 175.722 174.900 0.007 0.000 1.022 233 G CA 0.981 46.085 45.100 0.007 0.000 0.741 233 G HN 0.561 nan 8.290 nan 0.000 0.508 234 K N -0.602 119.802 120.400 0.008 0.000 2.313 234 K HA 0.478 4.798 4.320 0.000 0.000 0.197 234 K C 1.553 178.160 176.600 0.012 0.000 1.061 234 K CA 0.619 56.911 56.287 0.008 0.000 0.980 234 K CB 0.528 33.032 32.500 0.006 0.000 0.888 234 K HN 1.511 nan 8.250 nan 0.000 0.502 235 G N 1.091 109.898 108.800 0.012 0.000 2.610 235 G HA2 -0.171 3.789 3.960 0.000 0.000 0.304 235 G HA3 -0.171 3.789 3.960 0.000 0.000 0.304 235 G C -0.698 174.211 174.900 0.015 0.000 1.309 235 G CA -0.517 44.593 45.100 0.017 0.000 0.906 235 G HN 0.273 nan 8.290 nan 0.000 0.521 236 V N -3.285 116.640 119.914 0.019 0.000 3.046 236 V HA 0.836 4.957 4.120 0.000 0.000 0.316 236 V C 0.790 176.897 176.094 0.020 0.000 1.104 236 V CA 0.290 62.600 62.300 0.017 0.000 1.006 236 V CB 1.976 33.808 31.823 0.016 0.000 1.058 236 V HN 0.696 nan 8.190 nan 0.000 0.440 237 D N 0.509 120.919 120.400 0.016 0.000 2.137 237 D HA 0.074 4.714 4.640 0.000 0.000 0.202 237 D C 0.571 176.885 176.300 0.023 0.000 0.970 237 D CA 1.302 55.312 54.000 0.017 0.000 0.837 237 D CB 0.228 41.034 40.800 0.010 0.000 0.981 237 D HN 0.447 nan 8.370 nan 0.000 0.475 238 R N -0.201 120.312 120.500 0.021 0.000 2.808 238 R HA 0.632 4.972 4.340 0.000 0.000 0.272 238 R C -0.917 175.399 176.300 0.027 0.000 0.995 238 R CA -0.833 55.281 56.100 0.025 0.000 0.917 238 R CB 2.473 32.782 30.300 0.016 0.000 1.217 238 R HN -0.227 nan 8.270 nan 0.000 0.471 239 V N 2.838 122.771 119.914 0.033 0.000 2.668 239 V HA 0.485 4.605 4.120 0.000 0.000 0.304 239 V C -0.302 175.815 176.094 0.038 0.000 1.071 239 V CA -0.671 61.651 62.300 0.036 0.000 0.894 239 V CB 2.354 34.202 31.823 0.042 0.000 1.008 239 V HN 0.561 nan 8.190 nan 0.000 0.425 240 I N 5.100 125.693 120.570 0.039 0.000 2.355 240 I HA 0.441 4.611 4.170 0.000 0.000 0.288 240 I C -0.162 175.987 176.117 0.054 0.000 0.999 240 I CA -0.365 60.961 61.300 0.043 0.000 1.163 240 I CB 1.692 39.715 38.000 0.037 0.000 1.316 240 I HN 0.491 nan 8.210 nan 0.000 0.454 241 M N 5.845 125.484 119.600 0.066 0.000 2.094 241 M HA 0.314 4.794 4.480 0.000 0.000 0.348 241 M C 0.680 177.020 176.300 0.067 0.000 1.267 241 M CA 0.042 55.390 55.300 0.079 0.000 1.125 241 M CB 1.212 33.878 32.600 0.111 0.000 1.527 241 M HN 0.765 nan 8.290 nan 0.000 0.447 242 A N 2.777 125.630 122.820 0.055 0.000 2.358 242 A HA 0.651 4.971 4.320 0.000 0.000 0.223 242 A C 0.749 178.349 177.584 0.026 0.000 1.218 242 A CA 0.241 52.303 52.037 0.042 0.000 0.942 242 A CB 0.547 19.575 19.000 0.047 0.000 1.005 242 A HN 0.791 nan 8.150 nan 0.000 0.514 243 G N -2.425 106.392 108.800 0.028 0.000 2.632 243 G HA2 0.639 4.599 3.960 0.000 0.000 0.292 243 G HA3 0.639 4.599 3.960 0.000 0.000 0.292 243 G C -0.177 174.740 174.900 0.028 0.000 1.465 243 G CA 0.042 45.154 45.100 0.020 0.000 0.824 243 G HN 1.715 nan 8.290 nan 0.000 0.509 244 G N -1.415 107.390 108.800 0.008 0.000 2.434 244 G HA2 0.510 4.470 3.960 0.000 0.000 0.671 244 G HA3 0.510 4.470 3.960 0.000 0.000 0.671 244 G C 0.378 175.274 174.900 -0.008 0.000 1.280 244 G CA 0.103 45.209 45.100 0.011 0.000 0.975 244 G HN 1.938 nan 8.290 nan 0.000 0.510 245 G N -1.179 107.623 108.800 0.002 0.000 2.588 245 G HA2 0.613 4.573 3.960 0.000 0.000 0.281 245 G HA3 0.613 4.573 3.960 0.000 0.000 0.281 245 G C 1.537 176.496 174.900 0.098 0.000 1.236 245 G CA 1.049 46.162 45.100 0.021 0.000 0.969 245 G HN 2.084 nan 8.290 nan 0.000 0.504 246 S N -0.616 115.152 115.700 0.114 0.000 2.469 246 S HA -0.140 4.330 4.470 0.000 0.000 0.238 246 S C 1.728 176.341 174.600 0.023 0.000 0.998 246 S CA 1.561 59.811 58.200 0.084 0.000 0.957 246 S CB -0.161 63.033 63.200 -0.009 0.000 0.764 246 S HN 0.750 nan 8.310 nan 0.000 0.514 247 E N 2.347 122.559 120.200 0.021 0.000 2.472 247 E HA -0.131 4.219 4.350 0.000 0.000 0.200 247 E C 1.568 178.192 176.600 0.040 0.000 1.046 247 E CA 1.343 57.751 56.400 0.014 0.000 0.871 247 E CB -1.266 28.439 29.700 0.008 0.000 0.806 247 E HN 0.790 nan 8.360 nan 0.000 0.533 248 T N -0.762 113.833 114.554 0.067 0.000 2.995 248 T HA -0.083 4.267 4.350 0.000 0.000 0.269 248 T C 1.875 176.613 174.700 0.064 0.000 1.091 248 T CA 0.757 62.912 62.100 0.092 0.000 1.128 248 T CB -0.281 68.659 68.868 0.120 0.000 0.891 248 T HN 0.128 nan 8.240 nan 0.000 0.492 249 L N 1.708 122.949 121.223 0.030 0.000 2.046 249 L HA 0.075 4.415 4.340 0.000 0.000 0.208 249 L C 2.722 179.575 176.870 -0.028 0.000 1.077 249 L CA 1.887 56.718 54.840 -0.016 0.000 0.747 249 L CB -1.209 40.801 42.059 -0.081 0.000 0.896 249 L HN 0.349 nan 8.230 nan 0.000 0.432 250 S N -1.170 114.517 115.700 -0.023 0.000 2.368 250 S HA -0.253 4.217 4.470 0.000 0.000 0.225 250 S C 1.943 176.554 174.600 0.019 0.000 1.030 250 S CA 1.670 59.861 58.200 -0.015 0.000 0.999 250 S CB -0.200 62.996 63.200 -0.006 0.000 0.844 250 S HN 0.696 nan 8.310 nan 0.000 0.459 251 Q N 0.333 120.159 119.800 0.043 0.000 2.079 251 Q HA 0.035 4.375 4.340 0.000 0.000 0.200 251 Q C 2.558 178.589 176.000 0.051 0.000 0.974 251 Q CA 1.395 57.235 55.803 0.062 0.000 0.840 251 Q CB -0.395 28.401 28.738 0.097 0.000 0.898 251 Q HN 0.680 nan 8.270 nan 0.000 0.430 252 A N 0.430 123.278 122.820 0.046 0.000 1.902 252 A HA -0.150 4.170 4.320 0.000 0.000 0.217 252 A C 2.346 179.960 177.584 0.049 0.000 1.181 252 A CA 1.394 53.458 52.037 0.045 0.000 0.623 252 A CB -0.772 18.253 19.000 0.041 0.000 0.818 252 A HN 0.214 nan 8.150 nan 0.000 0.443 253 V N 0.002 119.939 119.914 0.039 0.000 2.343 253 V HA -0.222 3.898 4.120 0.000 0.000 0.247 253 V C 2.728 178.874 176.094 0.088 0.000 1.051 253 V CA 2.373 64.715 62.300 0.070 0.000 1.036 253 V CB -0.750 31.089 31.823 0.027 0.000 0.654 253 V HN 0.561 nan 8.190 nan 0.000 0.451 254 S N 0.432 116.169 115.700 0.062 0.000 2.428 254 S HA -0.096 4.374 4.470 0.000 0.000 0.230 254 S C 1.819 176.448 174.600 0.047 0.000 1.014 254 S CA 1.839 60.072 58.200 0.055 0.000 0.957 254 S CB -0.231 62.993 63.200 0.040 0.000 0.784 254 S HN 0.789 nan 8.310 nan 0.000 0.499 255 M N -0.288 119.339 119.600 0.046 0.000 2.492 255 M HA 0.341 4.822 4.480 0.000 0.000 0.255 255 M C 0.594 176.918 176.300 0.040 0.000 1.139 255 M CA 0.254 55.576 55.300 0.037 0.000 1.096 255 M CB 0.003 32.621 32.600 0.030 0.000 1.360 255 M HN -0.011 nan 8.290 nan 0.000 0.480 256 V N 2.989 122.935 119.914 0.053 0.000 2.607 256 V HA 0.250 4.370 4.120 0.000 0.000 0.289 256 V C -0.024 176.105 176.094 0.057 0.000 1.053 256 V CA -0.581 61.752 62.300 0.056 0.000 0.996 256 V CB 1.239 33.103 31.823 0.069 0.000 0.995 256 V HN 0.381 nan 8.190 nan 0.000 0.476 257 K N 5.910 126.337 120.400 0.045 0.000 2.219 257 K HA 0.310 4.630 4.320 0.000 0.000 0.258 257 K C -2.474 174.154 176.600 0.048 0.000 1.008 257 K CA -1.232 55.078 56.287 0.039 0.000 0.928 257 K CB 0.121 32.637 32.500 0.025 0.000 0.983 257 K HN 0.486 nan 8.250 nan 0.000 0.484 258 P HA -0.007 nan 4.420 nan 0.000 0.268 258 P C 0.359 177.684 177.300 0.042 0.000 1.204 258 P CA 0.719 63.845 63.100 0.043 0.000 0.768 258 P CB 0.695 32.411 31.700 0.026 0.000 0.842 259 G N 1.730 110.573 108.800 0.072 0.000 2.175 259 G HA2 -0.155 3.805 3.960 0.000 0.000 0.244 259 G HA3 -0.155 3.805 3.960 0.000 0.000 0.244 259 G C 0.629 175.561 174.900 0.053 0.000 0.982 259 G CA -0.165 44.966 45.100 0.053 0.000 0.641 259 G HN 0.870 nan 8.290 nan 0.000 0.527 260 G N -0.652 108.186 108.800 0.063 0.000 2.563 260 G HA2 0.661 4.621 3.960 0.000 0.000 0.283 260 G HA3 0.661 4.621 3.960 0.000 0.000 0.283 260 G C -0.160 174.785 174.900 0.074 0.000 1.309 260 G CA -0.497 44.638 45.100 0.058 0.000 1.022 260 G HN 0.750 nan 8.290 nan 0.000 0.501 261 I N -0.408 120.199 120.570 0.062 0.000 2.608 261 I HA 0.372 4.542 4.170 0.000 0.000 0.295 261 I C -0.758 175.394 176.117 0.058 0.000 1.049 261 I CA -0.562 60.778 61.300 0.065 0.000 1.063 261 I CB 2.461 40.490 38.000 0.048 0.000 1.248 261 I HN 0.168 nan 8.210 nan 0.000 0.424 262 I N 3.807 124.415 120.570 0.064 0.000 2.362 262 I HA 0.279 4.449 4.170 0.000 0.000 0.289 262 I C -0.106 176.038 176.117 0.045 0.000 0.994 262 I CA -0.271 61.061 61.300 0.053 0.000 1.158 262 I CB 1.896 39.928 38.000 0.053 0.000 1.315 262 I HN 0.459 nan 8.210 nan 0.000 0.451 263 S N 5.389 121.112 115.700 0.039 0.000 2.474 263 S HA 0.373 4.843 4.470 0.000 0.000 0.321 263 S C -0.644 173.987 174.600 0.051 0.000 1.080 263 S CA -0.627 57.593 58.200 0.033 0.000 1.106 263 S CB 0.597 63.804 63.200 0.012 0.000 0.984 263 S HN 0.638 nan 8.310 nan 0.000 0.464 264 N N 4.015 122.755 118.700 0.067 0.000 2.425 264 N HA 0.458 5.199 4.740 0.000 0.000 0.268 264 N C 0.499 176.074 175.510 0.110 0.000 0.991 264 N CA -0.544 52.569 53.050 0.104 0.000 0.931 264 N CB 0.694 39.266 38.487 0.142 0.000 1.130 264 N HN 0.707 nan 8.380 nan 0.000 0.493 265 I N -0.834 119.797 120.570 0.101 0.000 4.240 265 I HA 0.424 4.594 4.170 0.000 0.000 0.331 265 I C -0.014 176.152 176.117 0.081 0.000 1.381 265 I CA -0.559 60.799 61.300 0.096 0.000 1.136 265 I CB -0.043 38.008 38.000 0.084 0.000 1.137 265 I HN 0.279 nan 8.210 nan 0.000 0.411 266 N N 2.384 121.125 118.700 0.068 0.000 2.430 266 N HA 0.001 4.741 4.740 0.000 0.000 0.265 266 N C -0.925 174.571 175.510 -0.023 0.000 1.100 266 N CA -0.222 52.807 53.050 -0.034 0.000 0.961 266 N CB 0.433 38.811 38.487 -0.180 0.000 1.075 266 N HN 0.304 nan 8.380 nan 0.000 0.478 267 Y N 4.673 124.926 120.300 -0.079 0.000 2.585 267 Y HA 0.191 4.741 4.550 0.000 0.000 0.354 267 Y C -0.508 175.391 175.900 -0.003 0.000 1.024 267 Y CA -0.652 57.462 58.100 0.023 0.000 1.321 267 Y CB -0.600 37.892 38.460 0.052 0.000 1.151 267 Y HN 0.514 nan 8.280 nan 0.000 0.525 268 H N 3.813 122.810 119.070 -0.122 0.000 2.944 268 H HA 0.235 4.791 4.556 0.000 0.000 0.278 268 H C 1.246 176.300 175.328 -0.457 0.000 1.083 268 H CA 0.725 56.632 56.048 -0.235 0.000 1.479 268 H CB 1.112 30.812 29.762 -0.104 0.000 1.486 268 H HN 0.913 nan 8.280 nan 0.000 0.493 269 G N 2.133 110.625 108.800 -0.515 0.000 2.683 269 G HA2 0.033 3.993 3.960 0.000 0.000 0.213 269 G HA3 0.033 3.993 3.960 0.000 0.000 0.213 269 G C 0.034 174.780 174.900 -0.257 0.000 1.142 269 G CA 0.519 45.301 45.100 -0.530 0.000 0.793 269 G HN 0.625 nan 8.290 nan 0.000 0.534 270 S N -2.139 113.455 115.700 -0.177 0.000 2.596 270 S HA 0.758 5.228 4.470 0.000 0.000 0.270 270 S C -0.408 174.153 174.600 -0.064 0.000 1.155 270 S CA 0.074 58.214 58.200 -0.101 0.000 0.827 270 S CB 1.979 65.119 63.200 -0.099 0.000 1.130 270 S HN 1.761 nan 8.310 nan 0.000 0.467 271 G N 0.860 109.631 108.800 -0.049 0.000 2.539 271 G HA2 0.092 4.052 3.960 0.000 0.000 0.686 271 G HA3 0.092 4.052 3.960 0.000 0.000 0.686 271 G C -0.319 174.556 174.900 -0.040 0.000 1.258 271 G CA 0.145 45.220 45.100 -0.042 0.000 0.846 271 G HN 0.949 nan 8.290 nan 0.000 0.647 272 D N -0.087 120.290 120.400 -0.038 0.000 2.137 272 D HA 0.455 5.095 4.640 0.000 0.000 0.202 272 D C 1.329 177.600 176.300 -0.047 0.000 0.970 272 D CA 2.606 56.584 54.000 -0.037 0.000 0.837 272 D CB 0.109 40.890 40.800 -0.032 0.000 0.981 272 D HN 1.417 nan 8.370 nan 0.000 0.475 273 A N -1.094 121.691 122.820 -0.058 0.000 2.599 273 A HA 0.589 4.910 4.320 0.000 0.000 0.290 273 A C -1.913 175.612 177.584 -0.098 0.000 1.101 273 A CA -0.724 51.267 52.037 -0.077 0.000 0.674 273 A CB 0.786 19.744 19.000 -0.069 0.000 1.277 273 A HN 0.083 nan 8.150 nan 0.000 0.419 274 L N 0.549 121.694 121.223 -0.129 0.000 2.317 274 L HA 0.647 4.987 4.340 0.000 0.000 0.281 274 L C -0.219 176.570 176.870 -0.136 0.000 1.024 274 L CA -0.191 54.558 54.840 -0.151 0.000 0.810 274 L CB 1.558 43.482 42.059 -0.225 0.000 1.240 274 L HN 0.685 nan 8.230 nan 0.000 0.427 275 L N 4.127 125.281 121.223 -0.115 0.000 2.307 275 L HA 0.611 4.951 4.340 0.000 0.000 0.282 275 L C -0.890 175.895 176.870 -0.141 0.000 1.051 275 L CA -0.244 54.529 54.840 -0.111 0.000 0.804 275 L CB 0.927 42.943 42.059 -0.072 0.000 1.197 275 L HN 0.519 nan 8.230 nan 0.000 0.431 276 I N 6.734 127.196 120.570 -0.181 0.000 2.355 276 I HA 0.337 4.507 4.170 0.000 0.000 0.288 276 I C -1.938 174.099 176.117 -0.133 0.000 0.999 276 I CA -1.878 59.271 61.300 -0.252 0.000 1.163 276 I CB 1.715 39.406 38.000 -0.514 0.000 1.316 276 I HN 0.519 nan 8.210 nan 0.000 0.454 277 P HA 0.116 nan 4.420 nan 0.000 0.270 277 P C 0.456 177.807 177.300 0.085 0.000 1.242 277 P CA -0.172 62.935 63.100 0.010 0.000 0.768 277 P CB 1.098 32.811 31.700 0.020 0.000 0.820 278 R N 2.907 123.462 120.500 0.091 0.000 2.122 278 R HA -0.150 4.190 4.340 0.000 0.000 0.236 278 R C 1.669 178.060 176.300 0.153 0.000 1.129 278 R CA 2.148 58.337 56.100 0.149 0.000 0.925 278 R CB -0.778 29.579 30.300 0.096 0.000 0.850 278 R HN 0.228 nan 8.270 nan 0.000 0.431 279 V N 1.073 121.043 119.914 0.093 0.000 2.287 279 V HA -0.233 3.887 4.120 0.000 0.000 0.248 279 V C 2.089 178.234 176.094 0.086 0.000 1.053 279 V CA 2.231 64.574 62.300 0.070 0.000 1.027 279 V CB -0.539 31.309 31.823 0.043 0.000 0.646 279 V HN 0.400 nan 8.190 nan 0.000 0.447 280 E N -1.411 118.851 120.200 0.103 0.000 2.204 280 E HA -0.203 4.147 4.350 0.000 0.000 0.194 280 E C 1.597 178.312 176.600 0.192 0.000 0.989 280 E CA 0.757 57.225 56.400 0.113 0.000 0.824 280 E CB -0.252 29.503 29.700 0.092 0.000 0.756 280 E HN 0.773 nan 8.360 nan 0.000 0.477 281 W N 0.754 122.053 121.300 -0.002 0.000 3.405 281 W HA 0.243 4.903 4.660 -0.000 0.000 0.300 281 W C 0.795 177.311 176.519 -0.006 0.000 1.286 281 W CA 0.685 58.029 57.345 -0.003 0.000 1.762 281 W CB -0.191 29.264 29.460 -0.008 0.000 1.087 281 W HN 0.116 nan 8.180 nan 0.000 0.703 282 G N 0.865 109.684 108.800 0.031 0.000 2.273 282 G HA2 -0.343 3.617 3.960 0.000 0.000 0.280 282 G HA3 -0.343 3.617 3.960 0.000 0.000 0.280 282 G C 0.809 175.633 174.900 -0.126 0.000 1.047 282 G CA -0.027 45.030 45.100 -0.073 0.000 0.869 282 G HN 0.567 nan 8.290 nan 0.000 0.502 283 C N -2.382 116.899 119.300 -0.030 0.000 4.297 283 C HA -0.022 4.438 4.460 0.000 0.000 0.290 283 C C 2.428 177.320 174.990 -0.164 0.000 1.444 283 C CA 1.632 60.636 59.018 -0.023 0.000 1.982 283 C CB -1.616 26.104 27.740 -0.033 0.000 1.276 283 C HN 2.775 nan 8.230 nan 0.000 0.797 284 G N -1.363 107.131 108.800 -0.510 0.000 2.132 284 G HA2 -0.234 3.726 3.960 0.000 0.000 0.228 284 G HA3 -0.234 3.726 3.960 0.000 0.000 0.228 284 G C 0.100 174.516 174.900 -0.807 0.000 1.000 284 G CA 0.498 44.903 45.100 -1.159 0.000 0.693 284 G HN 0.612 nan 8.290 nan 0.000 0.515 285 M N -0.574 118.682 119.600 -0.574 0.000 2.504 285 M HA 0.483 4.963 4.480 0.000 0.000 0.370 285 M C 1.587 177.697 176.300 -0.317 0.000 1.110 285 M CA 0.434 55.492 55.300 -0.402 0.000 0.938 285 M CB 0.604 33.065 32.600 -0.232 0.000 1.460 285 M HN 0.658 nan 8.290 nan 0.000 0.535 286 A N -1.005 121.598 122.820 -0.361 0.000 2.345 286 A HA 0.172 4.492 4.320 0.000 0.000 0.225 286 A C 0.465 178.041 177.584 -0.013 0.000 1.243 286 A CA -0.019 51.932 52.037 -0.144 0.000 0.875 286 A CB -0.653 18.275 19.000 -0.120 0.000 0.929 286 A HN 0.633 nan 8.150 nan 0.000 0.502 287 H N -0.430 118.532 119.070 -0.180 0.000 2.791 287 H HA -0.119 4.437 4.556 0.000 0.000 0.302 287 H C -0.577 174.741 175.328 -0.017 0.000 1.198 287 H CA 1.224 57.219 56.048 -0.087 0.000 1.145 287 H CB -1.392 28.338 29.762 -0.054 0.000 1.385 287 H HN 0.594 nan 8.280 nan 0.000 0.409 288 K N 1.730 122.177 120.400 0.079 0.000 2.257 288 K HA 0.209 4.529 4.320 0.000 0.000 0.270 288 K C 0.326 177.095 176.600 0.281 0.000 1.098 288 K CA -0.190 56.217 56.287 0.200 0.000 0.943 288 K CB 0.966 33.641 32.500 0.292 0.000 1.316 288 K HN 0.051 nan 8.250 nan 0.000 0.447 289 T N 3.324 117.991 114.554 0.188 0.000 2.901 289 T HA 0.222 4.572 4.350 0.000 0.000 0.301 289 T C 0.475 175.262 174.700 0.145 0.000 1.012 289 T CA 0.036 62.237 62.100 0.167 0.000 1.135 289 T CB 0.461 69.399 68.868 0.117 0.000 0.936 289 T HN 0.336 nan 8.240 nan 0.000 0.539 290 I N 3.349 123.995 120.570 0.127 0.000 2.389 290 I HA 0.435 4.605 4.170 0.000 0.000 0.288 290 I C 0.197 176.346 176.117 0.054 0.000 0.999 290 I CA -0.719 60.622 61.300 0.069 0.000 1.129 290 I CB 1.437 39.447 38.000 0.017 0.000 1.288 290 I HN 0.388 nan 8.210 nan 0.000 0.444 291 K N 3.749 124.178 120.400 0.047 0.000 2.400 291 K HA 0.900 5.220 4.320 0.000 0.000 0.246 291 K C -0.550 176.081 176.600 0.051 0.000 0.995 291 K CA -1.030 55.285 56.287 0.048 0.000 0.840 291 K CB 2.806 35.332 32.500 0.043 0.000 1.293 291 K HN 0.783 nan 8.250 nan 0.000 0.445 292 G N -0.137 108.703 108.800 0.067 0.000 2.617 292 G HA2 0.543 4.503 3.960 0.000 0.000 0.305 292 G HA3 0.543 4.503 3.960 0.000 0.000 0.305 292 G C -1.307 173.672 174.900 0.132 0.000 1.436 292 G CA -0.452 44.704 45.100 0.092 0.000 1.036 292 G HN 0.735 nan 8.290 nan 0.000 0.589 293 G N -0.015 108.885 108.800 0.167 0.000 2.673 293 G HA2 0.654 4.614 3.960 0.000 0.000 0.292 293 G HA3 0.654 4.614 3.960 0.000 0.000 0.292 293 G C -1.322 173.716 174.900 0.230 0.000 1.450 293 G CA -0.806 44.437 45.100 0.238 0.000 0.837 293 G HN 1.238 nan 8.290 nan 0.000 0.505 294 L N 1.495 122.804 121.223 0.144 0.000 2.439 294 L HA 0.521 4.861 4.340 0.000 0.000 0.269 294 L C 1.364 178.151 176.870 -0.139 0.000 1.179 294 L CA -0.806 54.018 54.840 -0.026 0.000 0.828 294 L CB 0.430 42.441 42.059 -0.080 0.000 1.106 294 L HN 0.881 nan 8.230 nan 0.000 0.467 295 C N 4.196 123.361 119.300 -0.226 0.000 2.662 295 C HA 0.472 4.932 4.460 0.000 0.000 0.420 295 C C -2.027 172.755 174.990 -0.346 0.000 1.314 295 C CA -1.361 57.454 59.018 -0.339 0.000 1.963 295 C CB -0.412 27.190 27.740 -0.230 0.000 2.686 295 C HN 0.755 nan 8.230 nan 0.000 0.609 296 P HA 0.579 nan 4.420 nan 0.000 0.274 296 P C 0.395 177.629 177.300 -0.109 0.000 1.246 296 P CA 0.525 63.495 63.100 -0.217 0.000 0.795 296 P CB 0.752 32.347 31.700 -0.174 0.000 1.006 297 G N -1.264 107.519 108.800 -0.027 0.000 2.911 297 G HA2 0.684 4.644 3.960 0.000 0.000 0.299 297 G HA3 0.684 4.644 3.960 0.000 0.000 0.299 297 G C -0.521 174.482 174.900 0.172 0.000 1.283 297 G CA -0.465 44.655 45.100 0.034 0.000 0.805 297 G HN 0.798 nan 8.290 nan 0.000 0.548 298 G N -1.285 107.642 108.800 0.211 0.000 2.712 298 G HA2 -0.035 3.925 3.960 0.000 0.000 0.683 298 G HA3 -0.035 3.925 3.960 0.000 0.000 0.683 298 G C 0.754 175.755 174.900 0.168 0.000 1.320 298 G CA 0.643 45.948 45.100 0.341 0.000 0.847 298 G HN 0.929 nan 8.290 nan 0.000 0.553 299 R N -0.324 120.238 120.500 0.105 0.000 2.083 299 R HA -0.065 4.275 4.340 0.000 0.000 0.237 299 R C 2.761 179.082 176.300 0.034 0.000 1.137 299 R CA 2.313 58.445 56.100 0.055 0.000 0.951 299 R CB -0.368 29.950 30.300 0.030 0.000 0.851 299 R HN 0.670 nan 8.270 nan 0.000 0.434 300 L N 1.162 122.377 121.223 -0.013 0.000 1.989 300 L HA -0.165 4.175 4.340 0.000 0.000 0.211 300 L C 2.531 179.421 176.870 0.033 0.000 1.071 300 L CA 1.983 56.820 54.840 -0.006 0.000 0.749 300 L CB -0.663 41.367 42.059 -0.048 0.000 0.890 300 L HN 0.115 nan 8.230 nan 0.000 0.431 301 R N 0.085 120.617 120.500 0.053 0.000 2.091 301 R HA -0.129 4.211 4.340 0.000 0.000 0.238 301 R C 2.123 178.452 176.300 0.049 0.000 1.136 301 R CA 1.897 58.031 56.100 0.057 0.000 0.959 301 R CB -1.010 29.327 30.300 0.061 0.000 0.856 301 R HN 0.504 nan 8.270 nan 0.000 0.437 302 A N 0.519 123.370 122.820 0.052 0.000 1.877 302 A HA -0.169 4.151 4.320 0.000 0.000 0.216 302 A C 2.050 179.662 177.584 0.047 0.000 1.186 302 A CA 1.769 53.833 52.037 0.046 0.000 0.620 302 A CB -0.565 18.469 19.000 0.057 0.000 0.822 302 A HN 0.561 nan 8.150 nan 0.000 0.443 303 E N -0.683 119.549 120.200 0.053 0.000 2.077 303 E HA -0.180 4.170 4.350 0.000 0.000 0.193 303 E C 2.133 178.765 176.600 0.054 0.000 0.989 303 E CA 1.422 57.854 56.400 0.053 0.000 0.800 303 E CB -0.284 29.447 29.700 0.053 0.000 0.746 303 E HN 0.657 nan 8.360 nan 0.000 0.452 304 M N 0.457 120.092 119.600 0.059 0.000 2.086 304 M HA -0.175 4.305 4.480 0.000 0.000 0.261 304 M C 2.335 178.687 176.300 0.087 0.000 1.067 304 M CA 1.417 56.762 55.300 0.076 0.000 1.116 304 M CB -0.256 32.388 32.600 0.074 0.000 1.348 304 M HN 0.128 nan 8.290 nan 0.000 0.407 305 L N -0.798 120.466 121.223 0.069 0.000 2.093 305 L HA -0.179 4.161 4.340 0.000 0.000 0.208 305 L C 2.673 179.568 176.870 0.042 0.000 1.085 305 L CA 1.066 55.940 54.840 0.058 0.000 0.755 305 L CB -0.780 41.280 42.059 0.001 0.000 0.904 305 L HN 0.353 nan 8.230 nan 0.000 0.435 306 R N 0.643 121.161 120.500 0.031 0.000 2.083 306 R HA -0.204 4.136 4.340 0.000 0.000 0.237 306 R C 1.777 178.078 176.300 0.002 0.000 1.137 306 R CA 2.183 58.292 56.100 0.014 0.000 0.951 306 R CB -0.197 30.113 30.300 0.017 0.000 0.851 306 R HN 0.318 nan 8.270 nan 0.000 0.434 307 D N 0.224 120.637 120.400 0.022 0.000 2.218 307 D HA -0.165 4.475 4.640 0.000 0.000 0.204 307 D C 1.928 178.287 176.300 0.098 0.000 0.976 307 D CA 1.199 55.204 54.000 0.008 0.000 0.853 307 D CB -0.135 40.732 40.800 0.111 0.000 0.939 307 D HN 0.374 nan 8.370 nan 0.000 0.481 308 M N 0.042 119.727 119.600 0.142 0.000 2.175 308 M HA -0.121 4.359 4.480 0.000 0.000 0.264 308 M C 2.122 178.509 176.300 0.144 0.000 1.063 308 M CA 0.812 56.224 55.300 0.188 0.000 1.119 308 M CB 0.122 32.841 32.600 0.200 0.000 1.377 308 M HN -0.090 nan 8.290 nan 0.000 0.415 309 V N -0.760 119.200 119.914 0.076 0.000 2.379 309 V HA -0.174 3.946 4.120 0.000 0.000 0.245 309 V C 2.267 178.367 176.094 0.011 0.000 1.044 309 V CA 1.253 63.585 62.300 0.052 0.000 1.036 309 V CB -0.521 31.317 31.823 0.025 0.000 0.664 309 V HN 0.247 nan 8.190 nan 0.000 0.453 310 V N -1.018 118.847 119.914 -0.082 0.000 2.392 310 V HA -0.248 3.872 4.120 0.000 0.000 0.249 310 V C 1.901 177.868 176.094 -0.212 0.000 1.059 310 V CA 1.816 63.990 62.300 -0.210 0.000 1.051 310 V CB -0.759 30.822 31.823 -0.405 0.000 0.658 310 V HN 0.608 nan 8.190 nan 0.000 0.455 311 Y N 0.083 120.412 120.300 0.047 0.000 2.537 311 Y HA 0.264 4.814 4.550 0.000 0.000 0.303 311 Y C 1.049 176.979 175.900 0.051 0.000 1.176 311 Y CA -0.931 57.195 58.100 0.044 0.000 1.273 311 Y CB -1.583 36.901 38.460 0.040 0.000 1.110 311 Y HN 0.423 nan 8.280 nan 0.000 0.518 312 N N -0.047 118.747 118.700 0.156 0.000 2.714 312 N HA -0.228 4.512 4.740 0.000 0.000 0.252 312 N C 0.756 176.350 175.510 0.139 0.000 1.014 312 N CA 0.240 53.369 53.050 0.133 0.000 0.735 312 N CB -0.319 38.236 38.487 0.114 0.000 0.924 312 N HN 0.188 nan 8.380 nan 0.000 0.540 313 R N -0.341 120.253 120.500 0.156 0.000 2.200 313 R HA 0.257 4.597 4.340 0.000 0.000 0.208 313 R C 0.603 176.999 176.300 0.160 0.000 1.033 313 R CA 0.496 56.682 56.100 0.144 0.000 1.000 313 R CB 0.327 30.720 30.300 0.155 0.000 0.906 313 R HN 0.299 nan 8.270 nan 0.000 0.462 314 V N 0.941 120.967 119.914 0.186 0.000 2.969 314 V HA 0.260 4.380 4.120 0.000 0.000 0.304 314 V C -1.935 174.296 176.094 0.229 0.000 1.192 314 V CA -1.049 61.390 62.300 0.232 0.000 0.962 314 V CB 2.725 34.712 31.823 0.273 0.000 1.045 314 V HN -0.015 nan 8.190 nan 0.000 0.428 315 D N 4.689 125.285 120.400 0.326 0.000 2.454 315 D HA 0.371 5.011 4.640 0.000 0.000 0.225 315 D C 0.903 177.401 176.300 0.330 0.000 1.081 315 D CA -0.185 53.995 54.000 0.300 0.000 0.864 315 D CB 1.270 42.278 40.800 0.347 0.000 1.040 315 D HN 0.508 nan 8.370 nan 0.000 0.517 316 L N 2.397 123.739 121.223 0.197 0.000 2.395 316 L HA -0.077 4.263 4.340 0.000 0.000 0.218 316 L C 2.333 179.281 176.870 0.130 0.000 1.130 316 L CA 0.625 55.558 54.840 0.155 0.000 0.826 316 L CB -0.409 41.689 42.059 0.065 0.000 0.941 316 L HN 0.385 nan 8.230 nan 0.000 0.451 317 S N -0.260 115.499 115.700 0.098 0.000 2.419 317 S HA -0.173 4.297 4.470 0.000 0.000 0.235 317 S C 1.819 176.434 174.600 0.024 0.000 1.019 317 S CA 0.797 59.024 58.200 0.044 0.000 0.982 317 S CB -0.266 62.945 63.200 0.018 0.000 0.789 317 S HN 0.323 nan 8.310 nan 0.000 0.490 318 K N 1.363 121.785 120.400 0.037 0.000 2.442 318 K HA 0.215 4.535 4.320 0.000 0.000 0.198 318 K C 1.799 178.439 176.600 0.068 0.000 1.042 318 K CA 0.461 56.730 56.287 -0.030 0.000 0.958 318 K CB -0.628 31.760 32.500 -0.186 0.000 0.766 318 K HN 0.490 nan 8.250 nan 0.000 0.474 319 L N 0.488 121.785 121.223 0.123 0.000 2.209 319 L HA 0.007 4.347 4.340 0.000 0.000 0.207 319 L C 0.576 177.478 176.870 0.053 0.000 1.094 319 L CA 0.175 55.079 54.840 0.106 0.000 0.790 319 L CB 0.005 42.121 42.059 0.095 0.000 0.932 319 L HN -0.226 nan 8.230 nan 0.000 0.447 320 V N 0.781 120.718 119.914 0.038 0.000 2.372 320 V HA 0.040 4.160 4.120 0.000 0.000 0.261 320 V C 1.277 177.390 176.094 0.031 0.000 1.055 320 V CA 0.440 62.755 62.300 0.025 0.000 0.930 320 V CB 0.616 32.446 31.823 0.013 0.000 1.031 320 V HN 0.387 nan 8.190 nan 0.000 0.479 321 T N 0.262 114.858 114.554 0.070 0.000 3.023 321 T HA 0.187 4.537 4.350 0.000 0.000 0.249 321 T C 0.569 175.405 174.700 0.227 0.000 1.050 321 T CA 0.346 62.533 62.100 0.145 0.000 1.088 321 T CB 0.044 69.039 68.868 0.212 0.000 0.946 321 T HN 0.661 nan 8.240 nan 0.000 0.480 322 H N 0.177 119.182 119.070 -0.108 0.000 2.529 322 H HA 0.677 5.233 4.556 0.000 0.000 0.348 322 H C -1.502 173.663 175.328 -0.272 0.000 1.079 322 H CA -0.993 54.921 56.048 -0.223 0.000 1.198 322 H CB 2.502 32.149 29.762 -0.191 0.000 1.521 322 H HN 0.003 nan 8.280 nan 0.000 0.514 323 V N 4.263 123.984 119.914 -0.321 0.000 2.577 323 V HA 0.232 4.352 4.120 0.000 0.000 0.303 323 V C -1.113 174.705 176.094 -0.459 0.000 1.042 323 V CA -0.801 61.330 62.300 -0.281 0.000 0.872 323 V CB 1.175 32.894 31.823 -0.173 0.000 0.998 323 V HN 0.621 nan 8.190 nan 0.000 0.423 324 Y N 2.260 122.443 120.300 -0.194 0.000 2.549 324 Y HA 0.696 5.246 4.550 0.000 0.000 0.339 324 Y C 0.022 175.730 175.900 -0.319 0.000 1.053 324 Y CA -0.777 57.162 58.100 -0.268 0.000 1.105 324 Y CB 1.831 40.110 38.460 -0.303 0.000 1.258 324 Y HN 0.627 nan 8.280 nan 0.000 0.478 325 H N -0.144 118.954 119.070 0.046 0.000 2.609 325 H HA 0.617 5.173 4.556 0.000 0.000 0.344 325 H C -0.333 175.155 175.328 0.266 0.000 1.040 325 H CA -0.402 55.715 56.048 0.115 0.000 1.216 325 H CB 1.765 31.563 29.762 0.061 0.000 1.529 325 H HN 0.882 nan 8.280 nan 0.000 0.519 326 G N 2.073 111.074 108.800 0.335 0.000 3.367 326 G HA2 -0.232 3.728 3.960 0.000 0.000 0.686 326 G HA3 -0.232 3.728 3.960 0.000 0.000 0.686 326 G C 0.072 175.155 174.900 0.305 0.000 1.146 326 G CA -0.619 44.664 45.100 0.304 0.000 0.913 326 G HN 0.516 nan 8.290 nan 0.000 0.554 327 F N 1.281 121.265 119.950 0.056 0.000 2.147 327 F HA -0.138 4.389 4.527 0.000 0.000 0.301 327 F C 2.270 178.107 175.800 0.062 0.000 1.084 327 F CA 2.439 60.473 58.000 0.055 0.000 1.268 327 F CB 0.046 39.073 39.000 0.046 0.000 1.009 327 F HN 0.619 nan 8.300 nan 0.000 0.486 328 D N -1.632 118.752 120.400 -0.026 0.000 2.309 328 D HA -0.194 4.446 4.640 0.000 0.000 0.212 328 D C 1.405 177.545 176.300 -0.267 0.000 0.968 328 D CA 1.206 55.079 54.000 -0.211 0.000 0.882 328 D CB -0.462 40.140 40.800 -0.331 0.000 0.918 328 D HN 0.503 nan 8.370 nan 0.000 0.503 329 H N 0.234 119.214 119.070 -0.150 0.000 2.556 329 H HA 0.126 4.682 4.556 0.000 0.000 0.268 329 H C 2.091 177.138 175.328 -0.469 0.000 0.996 329 H CA -0.114 55.747 56.048 -0.311 0.000 1.157 329 H CB 0.098 29.675 29.762 -0.308 0.000 1.355 329 H HN 0.147 nan 8.280 nan 0.000 0.597 330 I N 0.410 120.730 120.570 -0.416 0.000 2.208 330 I HA -0.280 3.891 4.170 0.000 0.000 0.245 330 I C 2.492 178.113 176.117 -0.826 0.000 1.097 330 I CA 1.490 62.357 61.300 -0.721 0.000 1.363 330 I CB -0.165 37.197 38.000 -1.063 0.000 1.051 330 I HN 0.429 nan 8.210 nan 0.000 0.413 331 E N 1.182 120.840 120.200 -0.905 0.000 2.031 331 E HA -0.300 4.050 4.350 0.000 0.000 0.193 331 E C 2.156 178.555 176.600 -0.334 0.000 0.994 331 E CA 1.567 57.508 56.400 -0.765 0.000 0.800 331 E CB -0.047 29.346 29.700 -0.511 0.000 0.752 331 E HN 0.438 nan 8.360 nan 0.000 0.447 332 E N -0.163 119.859 120.200 -0.296 0.000 2.085 332 E HA -0.236 4.114 4.350 0.000 0.000 0.194 332 E C 1.920 178.376 176.600 -0.238 0.000 0.994 332 E CA 1.053 57.321 56.400 -0.221 0.000 0.801 332 E CB -0.155 29.401 29.700 -0.240 0.000 0.743 332 E HN 0.341 nan 8.360 nan 0.000 0.453 333 A N 1.133 123.732 122.820 -0.368 0.000 1.858 333 A HA -0.188 4.133 4.320 0.000 0.000 0.216 333 A C 2.158 179.676 177.584 -0.109 0.000 1.190 333 A CA 1.436 53.336 52.037 -0.229 0.000 0.617 333 A CB -0.809 18.042 19.000 -0.248 0.000 0.827 333 A HN 0.390 nan 8.150 nan 0.000 0.443 334 L N -0.266 120.875 121.223 -0.137 0.000 2.127 334 L HA -0.098 4.242 4.340 0.000 0.000 0.211 334 L C 2.188 179.087 176.870 0.049 0.000 1.089 334 L CA 1.497 56.334 54.840 -0.005 0.000 0.757 334 L CB -0.434 41.660 42.059 0.058 0.000 0.899 334 L HN 0.416 nan 8.230 nan 0.000 0.434 335 L N -1.622 119.611 121.223 0.016 0.000 2.141 335 L HA -0.200 4.140 4.340 0.000 0.000 0.209 335 L C 2.433 179.307 176.870 0.006 0.000 1.094 335 L CA 0.858 55.716 54.840 0.030 0.000 0.763 335 L CB -0.391 41.679 42.059 0.018 0.000 0.908 335 L HN 0.312 nan 8.230 nan 0.000 0.437 336 L N -1.042 120.182 121.223 0.002 0.000 2.083 336 L HA -0.242 4.098 4.340 0.000 0.000 0.209 336 L C 2.674 179.536 176.870 -0.014 0.000 1.083 336 L CA 0.934 55.775 54.840 0.002 0.000 0.752 336 L CB -0.380 41.685 42.059 0.010 0.000 0.899 336 L HN 0.332 nan 8.230 nan 0.000 0.433 337 M N -0.331 119.266 119.600 -0.004 0.000 2.267 337 M HA -0.225 4.255 4.480 0.000 0.000 0.263 337 M C 2.168 178.473 176.300 0.008 0.000 1.063 337 M CA 1.580 56.881 55.300 0.002 0.000 1.090 337 M CB -0.957 31.658 32.600 0.025 0.000 1.392 337 M HN 0.239 nan 8.290 nan 0.000 0.422 338 K N 0.099 120.499 120.400 -0.001 0.000 2.098 338 K HA -0.109 4.211 4.320 0.000 0.000 0.203 338 K C 1.232 177.796 176.600 -0.061 0.000 1.051 338 K CA 1.023 57.281 56.287 -0.049 0.000 0.957 338 K CB 0.215 32.632 32.500 -0.140 0.000 0.738 338 K HN 0.161 nan 8.250 nan 0.000 0.447 339 D N 1.230 121.603 120.400 -0.045 0.000 2.183 339 D HA -0.075 4.565 4.640 0.000 0.000 0.203 339 D C -0.240 176.049 176.300 -0.018 0.000 0.969 339 D CA 0.697 54.676 54.000 -0.034 0.000 0.842 339 D CB 0.119 40.909 40.800 -0.017 0.000 0.957 339 D HN 0.152 nan 8.370 nan 0.000 0.484 340 K N 0.473 120.864 120.400 -0.015 0.000 3.619 340 K HA -0.144 4.176 4.320 0.000 0.000 0.275 340 K C -2.515 174.084 176.600 -0.002 0.000 0.993 340 K CA -0.093 56.187 56.287 -0.011 0.000 0.787 340 K CB -1.310 31.188 32.500 -0.004 0.000 1.431 340 K HN 0.242 nan 8.250 nan 0.000 0.451 341 P HA -0.010 nan 4.420 nan 0.000 0.268 341 P C 0.671 177.986 177.300 0.026 0.000 1.204 341 P CA -0.295 62.821 63.100 0.025 0.000 0.768 341 P CB 0.713 32.447 31.700 0.058 0.000 0.842 342 K N 2.123 122.542 120.400 0.031 0.000 2.366 342 K HA -0.166 4.154 4.320 0.000 0.000 0.202 342 K C 0.767 177.391 176.600 0.040 0.000 1.045 342 K CA 1.473 57.778 56.287 0.031 0.000 0.934 342 K CB -0.381 32.136 32.500 0.027 0.000 0.746 342 K HN 0.643 nan 8.250 nan 0.000 0.470 343 D N -0.316 120.122 120.400 0.063 0.000 2.424 343 D HA 0.016 4.656 4.640 0.000 0.000 0.220 343 D C 0.255 176.627 176.300 0.121 0.000 1.150 343 D CA -0.366 53.688 54.000 0.090 0.000 0.831 343 D CB -0.290 40.571 40.800 0.101 0.000 0.981 343 D HN -0.035 nan 8.370 nan 0.000 0.500 344 L N -0.144 121.095 121.223 0.025 0.000 2.331 344 L HA 0.508 4.848 4.340 0.000 0.000 0.275 344 L C -0.038 176.796 176.870 -0.060 0.000 1.022 344 L CA -0.516 54.259 54.840 -0.109 0.000 0.812 344 L CB 1.860 43.769 42.059 -0.251 0.000 1.257 344 L HN -0.089 nan 8.230 nan 0.000 0.435 345 I N 0.377 120.905 120.570 -0.070 0.000 3.557 345 I HA 0.283 4.453 4.170 0.000 0.000 0.259 345 I C -0.232 175.863 176.117 -0.038 0.000 1.108 345 I CA -0.379 60.910 61.300 -0.019 0.000 1.536 345 I CB 0.349 38.364 38.000 0.025 0.000 1.727 345 I HN 0.367 nan 8.210 nan 0.000 0.408 346 K N 1.493 121.870 120.400 -0.038 0.000 2.469 346 K HA 0.771 5.091 4.320 0.000 0.000 0.254 346 K C -1.429 175.153 176.600 -0.031 0.000 0.939 346 K CA -0.483 55.785 56.287 -0.031 0.000 0.812 346 K CB 2.731 35.229 32.500 -0.002 0.000 1.301 346 K HN 0.174 nan 8.250 nan 0.000 0.433 347 A N 1.487 124.302 122.820 -0.008 0.000 2.371 347 A HA 0.727 5.047 4.320 0.000 0.000 0.311 347 A C -1.004 176.620 177.584 0.067 0.000 1.068 347 A CA -0.660 51.410 52.037 0.054 0.000 0.744 347 A CB 1.221 20.293 19.000 0.119 0.000 1.239 347 A HN 0.277 nan 8.150 nan 0.000 0.435 348 V N 2.170 122.123 119.914 0.064 0.000 2.604 348 V HA 0.520 4.640 4.120 0.000 0.000 0.305 348 V C -0.501 175.623 176.094 0.050 0.000 1.043 348 V CA -0.589 61.736 62.300 0.041 0.000 0.888 348 V CB 1.825 33.651 31.823 0.004 0.000 0.995 348 V HN 0.659 nan 8.190 nan 0.000 0.429 349 V N 5.810 125.749 119.914 0.043 0.000 2.357 349 V HA 0.494 4.614 4.120 0.000 0.000 0.284 349 V C -0.182 175.916 176.094 0.006 0.000 1.018 349 V CA -0.346 61.978 62.300 0.040 0.000 0.841 349 V CB 1.531 33.374 31.823 0.034 0.000 0.991 349 V HN 0.662 nan 8.190 nan 0.000 0.437 350 I N 5.775 126.290 120.570 -0.092 0.000 2.336 350 I HA 0.367 4.537 4.170 0.000 0.000 0.292 350 I C 0.211 176.354 176.117 0.043 0.000 0.991 350 I CA -0.310 60.948 61.300 -0.069 0.000 1.227 350 I CB 1.248 39.128 38.000 -0.200 0.000 1.366 350 I HN 0.381 nan 8.210 nan 0.000 0.466 351 L N 0.000 121.262 121.223 0.064 0.000 2.949 351 L HA 0.000 4.340 4.340 0.000 0.000 0.249 351 L CA 0.000 54.877 54.840 0.061 0.000 0.813 351 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502