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 3tmk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMGRGKLILI EGLDRTGKTT QCNILYKKLQ PNCKLLKFPE RSTRIGGLIN DATA SEQUENCE EYLTDDSFQL SDQAIHLLFS ANRWEIVDKI KKDLLEGKNI VMDRYVYSGV DATA SEQUENCE AYSAAKGTNG MDLDWCLQPD VGLLKPDLTL FLSTQDVDNN AEKSGFGDER DATA SEQUENCE YETVKFQEKV KQTFMKLLDK EIRKGDESIT IVDVTNKGIQ EVEALIWQIV DATA SEQUENCE EPVLSTHIDH DKFSFF 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 0.000 176.368 176.300 0.114 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 M N 0.239 119.894 119.600 0.091 0.000 7.319 2 M HA 0.323 4.803 4.480 -0.000 0.000 0.244 2 M C -0.014 176.420 176.300 0.222 0.000 0.480 2 M CA 2.341 57.704 55.300 0.104 0.000 1.311 2 M CB -1.378 31.256 32.600 0.057 0.000 0.421 2 M HN 2.699 nan 8.290 nan 0.000 0.222 3 G N 0.641 109.513 108.800 0.120 0.000 2.352 3 G HA2 0.566 4.526 3.960 -0.000 0.000 0.305 3 G HA3 0.566 4.526 3.960 -0.000 0.000 0.305 3 G C -1.798 173.168 174.900 0.110 0.000 1.537 3 G CA -0.324 44.807 45.100 0.051 0.000 0.959 3 G HN 1.264 nan 8.290 nan 0.000 0.668 4 R N -0.248 120.268 120.500 0.027 0.000 2.912 4 R HA 0.860 5.200 4.340 -0.000 0.000 0.262 4 R C 0.689 176.987 176.300 -0.003 0.000 1.057 4 R CA -0.463 55.675 56.100 0.064 0.000 0.981 4 R CB 1.038 31.300 30.300 -0.063 0.000 1.201 4 R HN 1.198 nan 8.270 nan 0.000 0.484 5 G N 1.027 109.846 108.800 0.032 0.000 2.716 5 G HA2 0.221 4.181 3.960 -0.000 0.000 0.251 5 G HA3 0.221 4.181 3.960 -0.000 0.000 0.251 5 G C -0.826 174.067 174.900 -0.012 0.000 1.224 5 G CA -0.400 44.712 45.100 0.021 0.000 0.891 5 G HN 0.358 nan 8.290 nan 0.000 0.561 6 K N -1.184 119.212 120.400 -0.008 0.000 2.203 6 K HA 0.537 4.857 4.320 -0.000 0.000 0.251 6 K C -0.760 175.836 176.600 -0.007 0.000 0.944 6 K CA -0.738 55.533 56.287 -0.026 0.000 0.829 6 K CB 1.914 34.393 32.500 -0.036 0.000 1.125 6 K HN 0.245 nan 8.250 nan 0.000 0.430 7 L N 4.102 125.315 121.223 -0.017 0.000 2.262 7 L HA 0.453 4.793 4.340 -0.000 0.000 0.288 7 L C -1.283 175.572 176.870 -0.025 0.000 1.035 7 L CA -0.273 54.553 54.840 -0.023 0.000 0.820 7 L CB 0.417 42.455 42.059 -0.035 0.000 1.204 7 L HN 0.488 nan 8.230 nan 0.000 0.424 8 I N 6.203 126.765 120.570 -0.013 0.000 2.312 8 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 8 I C -0.405 175.717 176.117 0.008 0.000 1.008 8 I CA -0.634 60.668 61.300 0.004 0.000 1.226 8 I CB 1.322 39.336 38.000 0.023 0.000 1.371 8 I HN 0.459 nan 8.210 nan 0.000 0.468 9 L N 8.270 129.512 121.223 0.033 0.000 2.307 9 L HA 0.624 4.964 4.340 -0.000 0.000 0.284 9 L C -0.898 176.031 176.870 0.099 0.000 1.023 9 L CA -0.165 54.717 54.840 0.069 0.000 0.810 9 L CB 1.460 43.594 42.059 0.126 0.000 1.231 9 L HN 0.360 nan 8.230 nan 0.000 0.423 10 I N 4.689 125.317 120.570 0.097 0.000 2.406 10 I HA 0.520 4.690 4.170 -0.000 0.000 0.290 10 I C -0.071 176.112 176.117 0.110 0.000 0.999 10 I CA 0.000 61.346 61.300 0.076 0.000 1.124 10 I CB 1.563 39.587 38.000 0.039 0.000 1.289 10 I HN 0.605 nan 8.210 nan 0.000 0.441 11 E N 3.261 123.515 120.200 0.091 0.000 2.393 11 E HA 0.898 5.248 4.350 -0.000 0.000 0.265 11 E C -0.525 175.953 176.600 -0.204 0.000 0.941 11 E CA -0.946 55.526 56.400 0.119 0.000 0.801 11 E CB 2.510 32.414 29.700 0.341 0.000 1.313 11 E HN 0.727 nan 8.360 nan 0.000 0.435 12 G N -0.150 108.454 108.800 -0.327 0.000 2.352 12 G HA2 0.159 4.118 3.960 -0.000 0.000 0.302 12 G HA3 0.159 4.118 3.960 -0.000 0.000 0.302 12 G C -1.043 173.703 174.900 -0.256 0.000 1.370 12 G CA -0.954 43.678 45.100 -0.781 0.000 0.918 12 G HN 0.280 nan 8.290 nan 0.000 0.610 13 L N 0.185 121.287 121.223 -0.201 0.000 2.464 13 L HA 0.298 4.638 4.340 -0.000 0.000 0.224 13 L C 0.836 177.810 176.870 0.173 0.000 1.219 13 L CA -0.585 54.349 54.840 0.157 0.000 0.831 13 L CB 0.168 42.279 42.059 0.086 0.000 1.284 13 L HN 0.510 nan 8.230 nan 0.000 0.522 14 D N -0.081 120.472 120.400 0.255 0.000 2.358 14 D HA 0.106 4.746 4.640 -0.000 0.000 0.244 14 D C 0.028 176.394 176.300 0.110 0.000 1.163 14 D CA -0.184 53.934 54.000 0.196 0.000 0.945 14 D CB 0.608 41.555 40.800 0.246 0.000 1.152 14 D HN 0.363 nan 8.370 nan 0.000 0.451 15 R N -0.423 120.128 120.500 0.084 0.000 3.267 15 R HA -0.150 4.190 4.340 -0.000 0.000 0.254 15 R C 0.330 176.641 176.300 0.018 0.000 0.993 15 R CA 0.831 56.963 56.100 0.053 0.000 0.670 15 R CB -2.295 28.042 30.300 0.062 0.000 1.125 15 R HN 0.558 nan 8.270 nan 0.000 0.434 16 T N -4.334 110.217 114.554 -0.004 0.000 3.337 16 T HA 0.386 4.736 4.350 -0.000 0.000 0.299 16 T C 1.099 175.772 174.700 -0.044 0.000 0.998 16 T CA 0.234 62.306 62.100 -0.047 0.000 0.948 16 T CB 1.384 70.183 68.868 -0.116 0.000 1.170 16 T HN 0.723 nan 8.240 nan 0.000 0.508 17 G N 2.359 111.149 108.800 -0.016 0.000 2.168 17 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.257 17 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.257 17 G C 0.851 175.745 174.900 -0.009 0.000 0.997 17 G CA 0.743 45.837 45.100 -0.010 0.000 0.708 17 G HN 0.613 nan 8.290 nan 0.000 0.520 18 K N -0.578 119.816 120.400 -0.011 0.000 2.063 18 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 18 K C 2.593 179.202 176.600 0.014 0.000 1.048 18 K CA 1.817 58.102 56.287 -0.003 0.000 0.928 18 K CB -0.380 32.121 32.500 0.002 0.000 0.713 18 K HN 0.369 nan 8.250 nan 0.000 0.442 19 T N 0.874 115.440 114.554 0.019 0.000 2.746 19 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 19 T C 1.944 176.657 174.700 0.021 0.000 1.039 19 T CA 1.787 63.899 62.100 0.020 0.000 1.142 19 T CB -0.431 68.449 68.868 0.021 0.000 0.866 19 T HN 0.288 nan 8.240 nan 0.000 0.444 20 T N 2.314 116.878 114.554 0.017 0.000 2.622 20 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 20 T C 2.184 176.897 174.700 0.021 0.000 1.047 20 T CA 1.075 63.184 62.100 0.015 0.000 1.159 20 T CB -0.342 68.530 68.868 0.007 0.000 0.863 20 T HN 0.278 nan 8.240 nan 0.000 0.422 21 Q N 0.225 120.036 119.800 0.019 0.000 2.135 21 Q HA -0.070 4.270 4.340 -0.000 0.000 0.204 21 Q C 2.737 178.767 176.000 0.050 0.000 0.981 21 Q CA 0.990 56.811 55.803 0.029 0.000 0.856 21 Q CB -1.096 27.655 28.738 0.022 0.000 0.902 21 Q HN 0.562 nan 8.270 nan 0.000 0.425 22 C N 1.143 120.472 119.300 0.048 0.000 2.446 22 C HA -0.063 4.396 4.460 -0.000 0.000 0.277 22 C C 2.441 177.495 174.990 0.106 0.000 1.275 22 C CA 0.378 59.434 59.018 0.065 0.000 1.727 22 C CB -0.997 26.762 27.740 0.032 0.000 2.010 22 C HN 0.537 nan 8.230 nan 0.000 0.486 23 N N 0.895 119.651 118.700 0.093 0.000 2.166 23 N HA -0.037 4.703 4.740 -0.000 0.000 0.186 23 N C 1.565 177.143 175.510 0.113 0.000 1.019 23 N CA 1.249 54.383 53.050 0.140 0.000 0.856 23 N CB -0.305 38.233 38.487 0.086 0.000 0.993 23 N HN 0.510 nan 8.380 nan 0.000 0.426 24 I N 0.680 121.285 120.570 0.059 0.000 2.113 24 I HA -0.261 3.909 4.170 -0.000 0.000 0.238 24 I C 2.285 178.413 176.117 0.019 0.000 1.070 24 I CA 0.713 62.021 61.300 0.013 0.000 1.332 24 I CB -0.219 37.782 38.000 0.003 0.000 1.044 24 I HN 0.051 nan 8.210 nan 0.000 0.402 25 L N 0.097 121.365 121.223 0.076 0.000 2.042 25 L HA -0.285 4.054 4.340 -0.000 0.000 0.210 25 L C 2.449 179.402 176.870 0.139 0.000 1.076 25 L CA 1.942 56.855 54.840 0.121 0.000 0.749 25 L CB -0.990 41.171 42.059 0.170 0.000 0.893 25 L HN 0.305 nan 8.230 nan 0.000 0.432 26 Y N 0.365 120.679 120.300 0.024 0.000 2.181 26 Y HA -0.245 4.305 4.550 -0.000 0.000 0.288 26 Y C 2.468 178.368 175.900 0.001 0.000 1.146 26 Y CA 2.088 60.197 58.100 0.015 0.000 1.164 26 Y CB -0.362 38.100 38.460 0.003 0.000 0.982 26 Y HN 0.176 nan 8.280 nan 0.000 0.515 27 K N 0.238 120.478 120.400 -0.267 0.000 2.057 27 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 27 K C 2.231 178.680 176.600 -0.251 0.000 1.049 27 K CA 1.801 57.877 56.287 -0.351 0.000 0.931 27 K CB -0.196 32.195 32.500 -0.183 0.000 0.714 27 K HN 0.156 nan 8.250 nan 0.000 0.440 28 K N 0.710 121.006 120.400 -0.174 0.000 2.063 28 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 28 K C 1.563 178.093 176.600 -0.116 0.000 1.048 28 K CA 1.210 57.383 56.287 -0.188 0.000 0.928 28 K CB 0.069 32.416 32.500 -0.254 0.000 0.713 28 K HN 0.066 nan 8.250 nan 0.000 0.442 29 L N 0.415 121.616 121.223 -0.037 0.000 2.558 29 L HA 0.069 4.409 4.340 -0.000 0.000 0.225 29 L C 0.852 177.713 176.870 -0.016 0.000 1.128 29 L CA -0.139 54.725 54.840 0.041 0.000 0.868 29 L CB -0.059 42.083 42.059 0.139 0.000 1.006 29 L HN 0.255 nan 8.230 nan 0.000 0.454 30 Q N 1.099 120.815 119.800 -0.140 0.000 2.474 30 Q HA 0.004 4.344 4.340 -0.000 0.000 0.256 30 Q C -1.198 174.759 176.000 -0.073 0.000 1.048 30 Q CA -0.816 54.896 55.803 -0.152 0.000 0.922 30 Q CB 0.921 29.469 28.738 -0.316 0.000 1.288 30 Q HN -0.037 nan 8.270 nan 0.000 0.484 31 P HA -0.009 nan 4.420 nan 0.000 0.238 31 P C -0.124 177.194 177.300 0.030 0.000 1.183 31 P CA 0.554 63.641 63.100 -0.022 0.000 0.813 31 P CB 0.218 31.912 31.700 -0.011 0.000 0.944 32 N N 0.287 119.009 118.700 0.037 0.000 3.210 32 N HA 0.085 4.825 4.740 -0.000 0.000 0.314 32 N C -1.160 174.404 175.510 0.090 0.000 1.291 32 N CA -0.073 53.013 53.050 0.060 0.000 1.202 32 N CB -1.173 37.344 38.487 0.050 0.000 1.475 32 N HN 0.053 nan 8.380 nan 0.000 0.554 33 C N 0.913 120.295 119.300 0.137 0.000 3.170 33 C HA 0.598 5.058 4.460 -0.000 0.000 0.319 33 C C -1.698 173.469 174.990 0.294 0.000 1.260 33 C CA -0.880 58.263 59.018 0.208 0.000 1.374 33 C CB 1.083 28.975 27.740 0.254 0.000 1.739 33 C HN 0.357 nan 8.230 nan 0.000 0.479 34 K N 2.553 123.044 120.400 0.152 0.000 2.395 34 K HA 0.772 5.092 4.320 -0.000 0.000 0.247 34 K C -1.474 174.962 176.600 -0.274 0.000 0.973 34 K CA -0.624 55.638 56.287 -0.041 0.000 0.828 34 K CB 2.059 34.534 32.500 -0.041 0.000 1.272 34 K HN 0.576 nan 8.250 nan 0.000 0.439 35 L N 1.735 122.621 121.223 -0.561 0.000 2.362 35 L HA 0.622 4.962 4.340 -0.000 0.000 0.271 35 L C -1.680 174.981 176.870 -0.348 0.000 1.002 35 L CA -0.876 53.633 54.840 -0.553 0.000 0.818 35 L CB 1.704 43.203 42.059 -0.933 0.000 1.298 35 L HN 0.549 nan 8.230 nan 0.000 0.420 36 L N 3.957 125.012 121.223 -0.280 0.000 2.445 36 L HA 0.644 4.984 4.340 -0.000 0.000 0.262 36 L C -1.531 175.139 176.870 -0.335 0.000 0.974 36 L CA -0.437 54.208 54.840 -0.325 0.000 0.822 36 L CB 1.895 43.744 42.059 -0.350 0.000 1.339 36 L HN 0.734 nan 8.230 nan 0.000 0.409 37 K N 3.495 123.661 120.400 -0.391 0.000 2.443 37 K HA 0.680 5.000 4.320 -0.000 0.000 0.252 37 K C -1.925 174.473 176.600 -0.337 0.000 0.933 37 K CA -0.384 55.747 56.287 -0.261 0.000 0.792 37 K CB 1.236 33.662 32.500 -0.124 0.000 1.185 37 K HN 0.442 nan 8.250 nan 0.000 0.425 38 F N 4.202 124.198 119.950 0.077 0.000 2.495 38 F HA 0.437 4.963 4.527 -0.000 0.000 0.327 38 F C -1.867 174.008 175.800 0.125 0.000 1.103 38 F CA -2.419 55.646 58.000 0.109 0.000 0.949 38 F CB 1.438 40.520 39.000 0.135 0.000 1.142 38 F HN 0.413 nan 8.300 nan 0.000 0.457 39 P HA 0.003 nan 4.420 nan 0.000 0.271 39 P C -0.487 176.952 177.300 0.231 0.000 1.218 39 P CA -0.142 63.202 63.100 0.407 0.000 0.780 39 P CB 0.903 32.806 31.700 0.339 0.000 0.901 40 E N 3.102 123.448 120.200 0.244 0.000 1.924 40 E HA 0.057 4.407 4.350 -0.000 0.000 0.261 40 E C 0.761 177.394 176.600 0.055 0.000 1.088 40 E CA -0.257 56.184 56.400 0.069 0.000 0.909 40 E CB 0.104 29.835 29.700 0.052 0.000 1.112 40 E HN 0.285 nan 8.360 nan 0.000 0.425 41 R N 0.654 121.170 120.500 0.026 0.000 2.357 41 R HA -0.078 4.262 4.340 -0.000 0.000 0.202 41 R C 1.928 178.223 176.300 -0.009 0.000 1.047 41 R CA 0.904 57.003 56.100 -0.001 0.000 1.034 41 R CB -0.053 30.243 30.300 -0.007 0.000 0.875 41 R HN 0.233 nan 8.270 nan 0.000 0.473 42 S N -0.015 115.683 115.700 -0.003 0.000 2.527 42 S HA -0.063 4.407 4.470 -0.000 0.000 0.222 42 S C 1.142 175.742 174.600 0.000 0.000 0.985 42 S CA 0.347 58.544 58.200 -0.005 0.000 0.921 42 S CB -0.121 63.075 63.200 -0.008 0.000 0.772 42 S HN 0.330 nan 8.310 nan 0.000 0.529 43 T N -0.665 113.894 114.554 0.007 0.000 2.862 43 T HA 0.462 4.812 4.350 -0.000 0.000 0.276 43 T C 1.174 175.874 174.700 0.001 0.000 0.974 43 T CA -1.019 61.088 62.100 0.011 0.000 0.966 43 T CB 0.952 69.837 68.868 0.027 0.000 1.072 43 T HN 0.098 nan 8.240 nan 0.000 0.538 44 R N 0.322 120.824 120.500 0.004 0.000 2.081 44 R HA 0.002 4.342 4.340 -0.000 0.000 0.235 44 R C 2.297 178.591 176.300 -0.010 0.000 1.131 44 R CA 1.208 57.308 56.100 -0.001 0.000 0.960 44 R CB -1.023 29.281 30.300 0.007 0.000 0.856 44 R HN 0.671 nan 8.270 nan 0.000 0.436 45 I N 0.786 121.351 120.570 -0.008 0.000 2.286 45 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 45 I C 2.599 178.680 176.117 -0.060 0.000 1.115 45 I CA 1.514 62.798 61.300 -0.027 0.000 1.392 45 I CB -0.632 37.359 38.000 -0.015 0.000 1.065 45 I HN 0.276 nan 8.210 nan 0.000 0.418 46 G N 0.318 109.096 108.800 -0.035 0.000 2.418 46 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 46 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 46 G C 1.743 176.595 174.900 -0.080 0.000 1.158 46 G CA 0.788 45.860 45.100 -0.047 0.000 0.771 46 G HN 0.496 nan 8.290 nan 0.000 0.545 47 G N 0.861 109.623 108.800 -0.064 0.000 2.442 47 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 47 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 47 G C 1.783 176.597 174.900 -0.143 0.000 1.141 47 G CA 0.709 45.758 45.100 -0.084 0.000 0.763 47 G HN 0.421 nan 8.290 nan 0.000 0.554 48 L N -0.122 121.029 121.223 -0.120 0.000 2.046 48 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 48 L C 2.866 179.585 176.870 -0.251 0.000 1.077 48 L CA 0.767 55.522 54.840 -0.142 0.000 0.747 48 L CB -0.369 41.685 42.059 -0.009 0.000 0.896 48 L HN 0.214 nan 8.230 nan 0.000 0.432 49 I N -0.012 120.405 120.570 -0.254 0.000 2.226 49 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 49 I C 2.343 178.325 176.117 -0.225 0.000 1.100 49 I CA 1.290 62.376 61.300 -0.358 0.000 1.374 49 I CB -0.368 37.304 38.000 -0.548 0.000 1.057 49 I HN 0.331 nan 8.210 nan 0.000 0.413 50 N N 1.155 119.739 118.700 -0.193 0.000 2.043 50 N HA -0.244 4.496 4.740 -0.000 0.000 0.193 50 N C 1.771 177.140 175.510 -0.234 0.000 1.037 50 N CA 1.783 54.740 53.050 -0.155 0.000 0.851 50 N CB -0.092 38.322 38.487 -0.121 0.000 1.027 50 N HN 0.291 nan 8.380 nan 0.000 0.422 51 E N -1.240 118.730 120.200 -0.383 0.000 2.085 51 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 51 E C 1.733 177.965 176.600 -0.614 0.000 0.994 51 E CA 1.196 57.240 56.400 -0.594 0.000 0.801 51 E CB -0.315 28.757 29.700 -1.047 0.000 0.743 51 E HN 0.549 nan 8.360 nan 0.000 0.453 52 Y N 1.288 121.161 120.300 -0.712 0.000 2.145 52 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 52 Y C 2.028 177.795 175.900 -0.221 0.000 1.145 52 Y CA 1.460 59.368 58.100 -0.319 0.000 1.148 52 Y CB -0.172 38.191 38.460 -0.162 0.000 0.981 52 Y HN -0.058 nan 8.280 nan 0.000 0.507 53 L N -0.612 120.538 121.223 -0.122 0.000 2.056 53 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 53 L C 2.583 179.327 176.870 -0.211 0.000 1.078 53 L CA 1.906 56.636 54.840 -0.183 0.000 0.749 53 L CB -0.915 41.111 42.059 -0.055 0.000 0.901 53 L HN 0.381 nan 8.230 nan 0.000 0.433 54 T N -4.298 110.142 114.554 -0.191 0.000 2.985 54 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 54 T C 0.635 175.219 174.700 -0.193 0.000 1.076 54 T CA 0.332 62.319 62.100 -0.188 0.000 1.135 54 T CB -0.079 68.676 68.868 -0.187 0.000 0.890 54 T HN 0.085 nan 8.240 nan 0.000 0.480 55 D N 2.296 122.575 120.400 -0.201 0.000 2.454 55 D HA 0.198 4.838 4.640 -0.000 0.000 0.247 55 D C -0.002 176.210 176.300 -0.147 0.000 1.129 55 D CA -0.878 53.036 54.000 -0.143 0.000 0.877 55 D CB 1.040 41.786 40.800 -0.090 0.000 1.082 55 D HN 0.200 nan 8.370 nan 0.000 0.537 56 D N 1.468 121.778 120.400 -0.150 0.000 2.358 56 D HA -0.043 4.596 4.640 -0.000 0.000 0.241 56 D C 0.548 176.791 176.300 -0.095 0.000 1.094 56 D CA 0.185 54.084 54.000 -0.170 0.000 0.907 56 D CB 0.244 40.961 40.800 -0.138 0.000 0.893 56 D HN 0.095 nan 8.370 nan 0.000 0.528 57 S N -0.936 114.743 115.700 -0.035 0.000 2.506 57 S HA 0.143 4.613 4.470 -0.000 0.000 0.219 57 S C 0.190 174.829 174.600 0.065 0.000 1.031 57 S CA -0.756 57.446 58.200 0.004 0.000 0.911 57 S CB -0.053 63.151 63.200 0.006 0.000 0.812 57 S HN 0.357 nan 8.310 nan 0.000 0.497 58 F N 4.594 124.493 119.950 -0.085 0.000 2.571 58 F HA 0.118 4.645 4.527 -0.000 0.000 0.384 58 F C 0.436 176.238 175.800 0.002 0.000 1.058 58 F CA -0.134 57.845 58.000 -0.034 0.000 1.200 58 F CB 0.426 39.411 39.000 -0.025 0.000 1.077 58 F HN 0.064 nan 8.300 nan 0.000 0.558 59 Q N 6.728 126.431 119.800 -0.161 0.000 2.256 59 Q HA 0.527 4.867 4.340 -0.000 0.000 0.254 59 Q C -1.287 174.675 176.000 -0.062 0.000 0.916 59 Q CA -0.796 54.965 55.803 -0.070 0.000 0.932 59 Q CB 2.283 30.960 28.738 -0.102 0.000 1.207 59 Q HN 0.628 nan 8.270 nan 0.000 0.426 60 L N 1.246 122.558 121.223 0.148 0.000 2.592 60 L HA 0.191 4.531 4.340 -0.000 0.000 0.258 60 L C -0.558 176.410 176.870 0.163 0.000 0.926 60 L CA -0.191 54.737 54.840 0.145 0.000 0.885 60 L CB 2.223 44.432 42.059 0.250 0.000 1.380 60 L HN 0.763 nan 8.230 nan 0.000 0.415 61 S N 1.325 117.076 115.700 0.084 0.000 2.585 61 S HA 0.224 4.694 4.470 -0.000 0.000 0.273 61 S C 0.598 175.258 174.600 0.099 0.000 1.339 61 S CA -0.234 58.012 58.200 0.078 0.000 1.028 61 S CB 0.745 63.968 63.200 0.038 0.000 0.906 61 S HN 0.633 nan 8.310 nan 0.000 0.528 62 D N 1.637 122.098 120.400 0.100 0.000 2.133 62 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 62 D C 2.004 178.400 176.300 0.160 0.000 0.997 62 D CA 1.808 55.886 54.000 0.130 0.000 0.840 62 D CB -0.387 40.458 40.800 0.074 0.000 0.947 62 D HN 0.700 nan 8.370 nan 0.000 0.452 63 Q N 0.381 120.242 119.800 0.102 0.000 2.119 63 Q HA 0.070 4.410 4.340 -0.000 0.000 0.201 63 Q C 2.112 178.284 176.000 0.288 0.000 0.972 63 Q CA 1.404 57.342 55.803 0.224 0.000 0.847 63 Q CB -0.379 28.405 28.738 0.077 0.000 0.903 63 Q HN 0.279 nan 8.270 nan 0.000 0.433 64 A N 0.353 123.265 122.820 0.153 0.000 1.898 64 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 64 A C 2.057 179.679 177.584 0.063 0.000 1.181 64 A CA 1.221 53.321 52.037 0.104 0.000 0.620 64 A CB -0.579 18.453 19.000 0.054 0.000 0.819 64 A HN 0.361 nan 8.150 nan 0.000 0.442 65 I N -0.712 119.862 120.570 0.007 0.000 2.252 65 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 65 I C 2.146 178.314 176.117 0.085 0.000 1.102 65 I CA 2.118 63.329 61.300 -0.147 0.000 1.385 65 I CB -0.672 37.001 38.000 -0.545 0.000 1.064 65 I HN 0.575 nan 8.210 nan 0.000 0.414 66 H N 0.380 119.562 119.070 0.186 0.000 2.319 66 H HA -0.163 4.393 4.556 -0.000 0.000 0.297 66 H C 2.061 177.502 175.328 0.189 0.000 1.097 66 H CA 2.457 58.672 56.048 0.278 0.000 1.285 66 H CB -0.307 29.657 29.762 0.337 0.000 1.368 66 H HN 0.377 nan 8.280 nan 0.000 0.495 67 L N -0.226 121.099 121.223 0.169 0.000 2.201 67 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 67 L C 2.388 179.253 176.870 -0.009 0.000 1.105 67 L CA 0.494 55.366 54.840 0.053 0.000 0.775 67 L CB -0.249 41.872 42.059 0.104 0.000 0.913 67 L HN 0.343 nan 8.230 nan 0.000 0.440 68 L N -1.563 119.641 121.223 -0.032 0.000 2.072 68 L HA -0.175 4.165 4.340 -0.000 0.000 0.205 68 L C 2.531 179.330 176.870 -0.118 0.000 1.079 68 L CA 1.157 55.938 54.840 -0.098 0.000 0.752 68 L CB -0.453 41.494 42.059 -0.187 0.000 0.906 68 L HN 0.125 nan 8.230 nan 0.000 0.436 69 F N -0.037 119.826 119.950 -0.145 0.000 2.126 69 F HA -0.274 4.253 4.527 -0.000 0.000 0.299 69 F C 3.027 178.674 175.800 -0.254 0.000 1.096 69 F CA 1.862 59.754 58.000 -0.180 0.000 1.255 69 F CB -0.658 38.214 39.000 -0.213 0.000 0.997 69 F HN 0.024 nan 8.300 nan 0.000 0.479 70 S N -0.498 115.150 115.700 -0.087 0.000 2.406 70 S HA -0.078 4.392 4.470 -0.000 0.000 0.228 70 S C 2.230 176.846 174.600 0.026 0.000 1.020 70 S CA 0.924 59.035 58.200 -0.148 0.000 0.965 70 S CB -0.455 62.654 63.200 -0.152 0.000 0.798 70 S HN 0.275 nan 8.310 nan 0.000 0.488 71 A N 1.762 124.621 122.820 0.066 0.000 1.969 71 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 71 A C 2.043 179.685 177.584 0.097 0.000 1.169 71 A CA 1.411 53.529 52.037 0.135 0.000 0.635 71 A CB -1.021 18.010 19.000 0.051 0.000 0.810 71 A HN 0.769 nan 8.150 nan 0.000 0.445 72 N N -0.356 118.356 118.700 0.021 0.000 2.149 72 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 72 N C 1.955 177.487 175.510 0.038 0.000 1.019 72 N CA 1.307 54.388 53.050 0.051 0.000 0.857 72 N CB -0.091 38.431 38.487 0.059 0.000 0.997 72 N HN 0.525 nan 8.380 nan 0.000 0.426 73 R N -0.666 119.693 120.500 -0.236 0.000 2.073 73 R HA -0.083 4.257 4.340 -0.000 0.000 0.229 73 R C 1.948 178.134 176.300 -0.189 0.000 1.120 73 R CA 1.295 57.124 56.100 -0.452 0.000 0.967 73 R CB -0.350 29.401 30.300 -0.914 0.000 0.862 73 R HN 0.375 nan 8.270 nan 0.000 0.436 74 W N 2.112 123.357 121.300 -0.092 0.000 2.392 74 W HA -0.148 4.512 4.660 -0.000 0.000 0.279 74 W C 2.048 178.570 176.519 0.004 0.000 1.225 74 W CA 1.128 58.448 57.345 -0.042 0.000 1.233 74 W CB 0.066 29.486 29.460 -0.067 0.000 1.122 74 W HN 0.293 nan 8.180 nan 0.000 0.561 75 E N -0.432 119.902 120.200 0.224 0.000 2.427 75 E HA -0.074 4.276 4.350 -0.000 0.000 0.196 75 E C 1.567 178.255 176.600 0.147 0.000 1.028 75 E CA 0.959 57.458 56.400 0.164 0.000 0.864 75 E CB -0.303 29.469 29.700 0.121 0.000 0.813 75 E HN 0.325 nan 8.360 nan 0.000 0.514 76 I N 0.062 120.733 120.570 0.169 0.000 4.032 76 I HA -0.044 4.126 4.170 -0.000 0.000 0.313 76 I C 1.951 178.154 176.117 0.143 0.000 1.272 76 I CA -0.023 61.378 61.300 0.168 0.000 1.307 76 I CB 0.933 39.087 38.000 0.257 0.000 1.155 76 I HN 0.005 nan 8.210 nan 0.000 0.431 77 V N 1.164 121.151 119.914 0.122 0.000 2.546 77 V HA -0.321 3.799 4.120 -0.000 0.000 0.254 77 V C 1.848 177.979 176.094 0.062 0.000 1.076 77 V CA 2.305 64.648 62.300 0.071 0.000 1.087 77 V CB -0.387 31.403 31.823 -0.056 0.000 0.674 77 V HN 0.421 nan 8.190 nan 0.000 0.470 78 D N -0.682 119.768 120.400 0.084 0.000 2.183 78 D HA -0.136 4.504 4.640 -0.000 0.000 0.203 78 D C 2.104 178.430 176.300 0.042 0.000 0.969 78 D CA 1.199 55.236 54.000 0.061 0.000 0.842 78 D CB -0.067 40.777 40.800 0.073 0.000 0.957 78 D HN 0.488 nan 8.370 nan 0.000 0.484 79 K N 0.972 121.403 120.400 0.050 0.000 2.057 79 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 79 K C 2.312 178.931 176.600 0.031 0.000 1.050 79 K CA 0.439 56.749 56.287 0.039 0.000 0.935 79 K CB -0.055 32.468 32.500 0.037 0.000 0.715 79 K HN 0.059 nan 8.250 nan 0.000 0.439 80 I N 1.558 122.149 120.570 0.035 0.000 2.091 80 I HA -0.359 3.811 4.170 -0.000 0.000 0.239 80 I C 2.685 178.812 176.117 0.016 0.000 1.061 80 I CA 1.596 62.910 61.300 0.024 0.000 1.317 80 I CB -0.350 37.673 38.000 0.037 0.000 1.031 80 I HN 0.263 nan 8.210 nan 0.000 0.401 81 K N 1.357 121.748 120.400 -0.015 0.000 2.152 81 K HA -0.264 4.056 4.320 -0.000 0.000 0.206 81 K C 2.191 178.797 176.600 0.009 0.000 1.048 81 K CA 1.717 57.967 56.287 -0.062 0.000 0.933 81 K CB -0.064 32.332 32.500 -0.174 0.000 0.721 81 K HN 0.218 nan 8.250 nan 0.000 0.447 82 K N 0.451 120.866 120.400 0.024 0.000 2.057 82 K HA -0.155 4.164 4.320 -0.000 0.000 0.206 82 K C 1.369 178.008 176.600 0.066 0.000 1.050 82 K CA 1.901 58.217 56.287 0.048 0.000 0.935 82 K CB 0.019 32.545 32.500 0.043 0.000 0.715 82 K HN 0.083 nan 8.250 nan 0.000 0.439 83 D N 1.095 121.528 120.400 0.056 0.000 2.084 83 D HA -0.140 4.499 4.640 -0.000 0.000 0.196 83 D C 2.078 178.426 176.300 0.079 0.000 0.985 83 D CA 1.139 55.176 54.000 0.060 0.000 0.826 83 D CB -0.223 40.602 40.800 0.042 0.000 0.978 83 D HN 0.222 nan 8.370 nan 0.000 0.456 84 L N 0.470 121.746 121.223 0.088 0.000 2.043 84 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 84 L C 2.562 179.507 176.870 0.124 0.000 1.075 84 L CA 0.819 55.727 54.840 0.113 0.000 0.752 84 L CB -0.409 41.762 42.059 0.187 0.000 0.891 84 L HN 0.051 nan 8.230 nan 0.000 0.432 85 L N -0.705 120.598 121.223 0.133 0.000 2.291 85 L HA -0.146 4.194 4.340 -0.000 0.000 0.214 85 L C 2.019 179.054 176.870 0.276 0.000 1.120 85 L CA 0.820 55.743 54.840 0.138 0.000 0.799 85 L CB -0.308 41.804 42.059 0.087 0.000 0.925 85 L HN 0.288 nan 8.230 nan 0.000 0.446 86 E N -0.231 120.070 120.200 0.167 0.000 2.502 86 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 86 E C 1.426 178.093 176.600 0.112 0.000 1.062 86 E CA 0.443 56.922 56.400 0.132 0.000 0.867 86 E CB 0.164 29.919 29.700 0.092 0.000 0.888 86 E HN 0.531 nan 8.360 nan 0.000 0.510 87 G N 1.891 110.769 108.800 0.129 0.000 2.199 87 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 87 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 87 G C 0.222 175.166 174.900 0.073 0.000 0.982 87 G CA 0.097 45.255 45.100 0.098 0.000 0.632 87 G HN 0.159 nan 8.290 nan 0.000 0.529 88 K N 0.751 121.195 120.400 0.074 0.000 2.258 88 K HA 0.273 4.593 4.320 -0.000 0.000 0.264 88 K C 0.102 176.739 176.600 0.062 0.000 1.007 88 K CA -0.315 56.012 56.287 0.068 0.000 0.941 88 K CB 0.607 33.147 32.500 0.067 0.000 0.966 88 K HN 0.290 nan 8.250 nan 0.000 0.480 89 N N 1.182 119.922 118.700 0.067 0.000 2.472 89 N HA 0.421 5.161 4.740 -0.000 0.000 0.289 89 N C -0.706 174.840 175.510 0.061 0.000 1.156 89 N CA -0.535 52.551 53.050 0.060 0.000 0.940 89 N CB 1.100 39.630 38.487 0.071 0.000 1.200 89 N HN 0.309 nan 8.380 nan 0.000 0.511 90 I N 1.491 122.083 120.570 0.037 0.000 2.499 90 I HA 0.249 4.419 4.170 -0.000 0.000 0.288 90 I C -0.643 175.475 176.117 0.002 0.000 1.048 90 I CA -0.751 60.554 61.300 0.008 0.000 1.062 90 I CB 2.254 40.242 38.000 -0.021 0.000 1.238 90 I HN 0.051 nan 8.210 nan 0.000 0.426 91 V N 6.906 126.817 119.914 -0.005 0.000 2.398 91 V HA 0.496 4.616 4.120 -0.000 0.000 0.286 91 V C -0.198 175.862 176.094 -0.056 0.000 1.026 91 V CA -0.415 61.887 62.300 0.004 0.000 0.868 91 V CB 1.699 33.559 31.823 0.061 0.000 0.982 91 V HN 0.693 nan 8.190 nan 0.000 0.443 92 M N 4.339 123.913 119.600 -0.042 0.000 2.326 92 M HA 0.537 5.017 4.480 -0.000 0.000 0.306 92 M C -1.572 174.734 176.300 0.010 0.000 1.054 92 M CA -0.575 54.691 55.300 -0.058 0.000 0.922 92 M CB 1.932 34.480 32.600 -0.086 0.000 1.632 92 M HN 0.635 nan 8.290 nan 0.000 0.436 93 D N 5.487 125.894 120.400 0.012 0.000 2.373 93 D HA 0.467 5.107 4.640 -0.000 0.000 0.227 93 D C -0.908 175.491 176.300 0.164 0.000 1.091 93 D CA 0.656 54.697 54.000 0.068 0.000 0.840 93 D CB 0.646 41.462 40.800 0.027 0.000 1.060 93 D HN 0.717 nan 8.370 nan 0.000 0.502 94 R N 1.347 121.987 120.500 0.234 0.000 0.993 94 R HA -0.225 4.115 4.340 -0.000 0.000 0.431 94 R C -1.438 175.158 176.300 0.493 0.000 1.365 94 R CA 0.238 56.537 56.100 0.331 0.000 1.251 94 R CB -0.889 29.574 30.300 0.271 0.000 3.538 94 R HN 0.634 nan 8.270 nan 0.000 0.512 95 Y N 0.202 120.625 120.300 0.205 0.000 2.635 95 Y HA 0.221 4.771 4.550 -0.000 0.000 0.261 95 Y C 1.054 176.846 175.900 -0.180 0.000 1.797 95 Y CA 0.086 58.202 58.100 0.027 0.000 1.049 95 Y CB 0.014 38.529 38.460 0.092 0.000 3.420 95 Y HN 0.148 nan 8.280 nan 0.000 0.304 96 V N 1.244 120.707 119.914 -0.751 0.000 2.392 96 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 96 V C 1.710 177.484 176.094 -0.533 0.000 1.059 96 V CA 2.606 64.340 62.300 -0.944 0.000 1.051 96 V CB -0.903 29.870 31.823 -1.750 0.000 0.658 96 V HN 0.747 nan 8.190 nan 0.000 0.455 97 Y N 0.216 120.502 120.300 -0.024 0.000 2.181 97 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 97 Y C 2.909 178.875 175.900 0.111 0.000 1.146 97 Y CA 1.647 59.829 58.100 0.136 0.000 1.164 97 Y CB -0.985 37.703 38.460 0.381 0.000 0.982 97 Y HN 0.143 nan 8.280 nan 0.000 0.515 98 S N -0.405 115.512 115.700 0.361 0.000 2.368 98 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 98 S C 2.420 177.033 174.600 0.022 0.000 1.030 98 S CA 1.055 59.446 58.200 0.318 0.000 0.999 98 S CB -0.930 62.456 63.200 0.309 0.000 0.844 98 S HN 0.649 nan 8.310 nan 0.000 0.459 99 G N 1.231 109.943 108.800 -0.147 0.000 2.514 99 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 99 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 99 G C 1.474 176.342 174.900 -0.052 0.000 1.198 99 G CA 1.354 46.304 45.100 -0.249 0.000 0.780 99 G HN 0.434 nan 8.290 nan 0.000 0.565 100 V N 1.536 121.415 119.914 -0.059 0.000 2.307 100 V HA -0.094 4.026 4.120 -0.000 0.000 0.245 100 V C 3.349 179.400 176.094 -0.071 0.000 1.045 100 V CA 2.100 64.403 62.300 0.006 0.000 1.024 100 V CB -0.983 30.813 31.823 -0.045 0.000 0.651 100 V HN 0.507 nan 8.190 nan 0.000 0.449 101 A N -1.068 121.604 122.820 -0.246 0.000 1.877 101 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 101 A C 2.087 179.392 177.584 -0.465 0.000 1.186 101 A CA 2.007 53.731 52.037 -0.522 0.000 0.620 101 A CB -0.802 17.394 19.000 -1.341 0.000 0.822 101 A HN 0.569 nan 8.150 nan 0.000 0.443 102 Y N 0.411 120.492 120.300 -0.365 0.000 2.242 102 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 102 Y C 3.066 178.930 175.900 -0.060 0.000 1.137 102 Y CA 1.633 59.574 58.100 -0.266 0.000 1.181 102 Y CB -0.261 38.058 38.460 -0.235 0.000 0.989 102 Y HN 0.282 nan 8.280 nan 0.000 0.527 103 S N -0.422 115.375 115.700 0.161 0.000 2.357 103 S HA -0.141 4.329 4.470 -0.000 0.000 0.221 103 S C 2.288 176.942 174.600 0.091 0.000 1.031 103 S CA 0.926 59.249 58.200 0.204 0.000 0.982 103 S CB -0.613 62.798 63.200 0.352 0.000 0.853 103 S HN 0.483 nan 8.310 nan 0.000 0.458 104 A N 1.347 124.180 122.820 0.021 0.000 2.070 104 A HA 0.183 4.503 4.320 -0.000 0.000 0.220 104 A C 2.206 179.774 177.584 -0.027 0.000 1.159 104 A CA 1.450 53.479 52.037 -0.013 0.000 0.656 104 A CB -0.773 18.207 19.000 -0.033 0.000 0.800 104 A HN 0.492 nan 8.150 nan 0.000 0.453 105 A N 0.087 122.871 122.820 -0.061 0.000 2.067 105 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 105 A C 1.987 179.645 177.584 0.123 0.000 1.158 105 A CA 1.451 53.443 52.037 -0.075 0.000 0.661 105 A CB -0.338 18.452 19.000 -0.349 0.000 0.801 105 A HN 0.560 nan 8.150 nan 0.000 0.452 106 K N -1.211 119.311 120.400 0.203 0.000 2.211 106 K HA 0.030 4.350 4.320 -0.000 0.000 0.203 106 K C 1.196 177.843 176.600 0.077 0.000 1.050 106 K CA 0.588 56.985 56.287 0.184 0.000 0.945 106 K CB -0.322 32.248 32.500 0.116 0.000 0.732 106 K HN 0.707 nan 8.250 nan 0.000 0.451 107 G N 2.130 110.951 108.800 0.035 0.000 2.221 107 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.265 107 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.265 107 G C -0.047 174.840 174.900 -0.021 0.000 1.041 107 G CA 0.399 45.500 45.100 0.003 0.000 0.807 107 G HN 0.251 nan 8.290 nan 0.000 0.502 108 T N 0.862 115.392 114.554 -0.040 0.000 2.832 108 T HA 0.313 4.663 4.350 -0.000 0.000 0.296 108 T C 0.755 175.380 174.700 -0.123 0.000 0.968 108 T CA -0.284 61.771 62.100 -0.075 0.000 1.107 108 T CB 0.812 69.628 68.868 -0.087 0.000 0.916 108 T HN 0.419 nan 8.240 nan 0.000 0.517 109 N N 1.929 120.561 118.700 -0.114 0.000 2.217 109 N HA 0.000 4.740 4.740 -0.000 0.000 0.268 109 N C 1.440 176.823 175.510 -0.211 0.000 1.290 109 N CA 1.714 54.686 53.050 -0.129 0.000 0.831 109 N CB 0.018 38.443 38.487 -0.102 0.000 1.057 109 N HN 0.967 nan 8.380 nan 0.000 0.481 110 G N 3.297 111.975 108.800 -0.203 0.000 2.267 110 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 110 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 110 G C 0.387 175.017 174.900 -0.450 0.000 0.998 110 G CA 0.419 45.340 45.100 -0.299 0.000 0.620 110 G HN 0.582 nan 8.290 nan 0.000 0.529 111 M N 2.841 122.204 119.600 -0.394 0.000 3.266 111 M HA 0.333 4.813 4.480 -0.000 0.000 0.260 111 M C -0.148 176.119 176.300 -0.056 0.000 1.319 111 M CA -0.347 54.755 55.300 -0.330 0.000 1.412 111 M CB 0.264 32.639 32.600 -0.374 0.000 1.113 111 M HN 0.424 nan 8.290 nan 0.000 0.588 112 D N -0.054 120.367 120.400 0.035 0.000 2.387 112 D HA 0.275 4.915 4.640 -0.000 0.000 0.255 112 D C 0.992 177.346 176.300 0.089 0.000 1.081 112 D CA -0.749 53.279 54.000 0.047 0.000 0.994 112 D CB 0.943 41.765 40.800 0.036 0.000 1.127 112 D HN 0.239 nan 8.370 nan 0.000 0.513 113 L N -0.392 120.859 121.223 0.046 0.000 2.030 113 L HA -0.266 4.074 4.340 -0.000 0.000 0.222 113 L C 1.954 178.858 176.870 0.057 0.000 1.082 113 L CA 2.019 56.882 54.840 0.039 0.000 0.785 113 L CB -0.503 41.571 42.059 0.024 0.000 0.895 113 L HN 0.535 nan 8.230 nan 0.000 0.439 114 D N -1.073 119.369 120.400 0.070 0.000 2.104 114 D HA -0.245 4.395 4.640 -0.000 0.000 0.194 114 D C 1.817 178.161 176.300 0.072 0.000 0.994 114 D CA 1.584 55.624 54.000 0.066 0.000 0.830 114 D CB -0.117 40.726 40.800 0.071 0.000 0.959 114 D HN 0.448 nan 8.370 nan 0.000 0.452 115 W N 1.262 122.536 121.300 -0.043 0.000 2.355 115 W HA -0.229 4.431 4.660 -0.000 0.000 0.309 115 W C 2.566 179.036 176.519 -0.080 0.000 1.206 115 W CA 1.222 58.532 57.345 -0.057 0.000 1.284 115 W CB -0.578 28.835 29.460 -0.079 0.000 1.145 115 W HN -0.006 nan 8.180 nan 0.000 0.502 116 C N 0.295 119.655 119.300 0.100 0.000 2.411 116 C HA -0.191 4.269 4.460 -0.000 0.000 0.279 116 C C 2.647 177.613 174.990 -0.040 0.000 1.288 116 C CA 1.130 60.075 59.018 -0.122 0.000 1.764 116 C CB -1.740 25.989 27.740 -0.018 0.000 1.974 116 C HN 0.522 nan 8.230 nan 0.000 0.498 117 L N 0.700 121.879 121.223 -0.074 0.000 2.179 117 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 117 L C 2.492 179.285 176.870 -0.128 0.000 1.096 117 L CA 1.796 56.578 54.840 -0.096 0.000 0.779 117 L CB -0.821 41.211 42.059 -0.044 0.000 0.922 117 L HN 0.189 nan 8.230 nan 0.000 0.443 118 Q N 0.560 120.256 119.800 -0.174 0.000 2.096 118 Q HA -0.188 4.152 4.340 -0.000 0.000 0.208 118 Q C -0.027 175.893 176.000 -0.134 0.000 0.993 118 Q CA 2.540 58.243 55.803 -0.167 0.000 0.862 118 Q CB -2.308 26.279 28.738 -0.251 0.000 0.915 118 Q HN 0.439 nan 8.270 nan 0.000 0.416 119 P HA -0.098 nan 4.420 nan 0.000 0.219 119 P C 0.478 177.859 177.300 0.135 0.000 1.146 119 P CA 1.248 64.303 63.100 -0.074 0.000 0.808 119 P CB -0.011 31.619 31.700 -0.117 0.000 0.779 120 D N -1.405 118.989 120.400 -0.010 0.000 2.348 120 D HA 0.021 4.660 4.640 -0.000 0.000 0.211 120 D C 0.379 176.696 176.300 0.028 0.000 0.998 120 D CA 0.213 54.147 54.000 -0.110 0.000 0.873 120 D CB 0.027 40.525 40.800 -0.504 0.000 0.925 120 D HN -0.018 nan 8.370 nan 0.000 0.524 121 V N 0.589 120.568 119.914 0.108 0.000 2.617 121 V HA 0.255 4.375 4.120 -0.000 0.000 0.304 121 V C 1.663 177.949 176.094 0.320 0.000 1.040 121 V CA 1.456 63.869 62.300 0.187 0.000 1.149 121 V CB 0.715 32.602 31.823 0.106 0.000 0.914 121 V HN 0.506 nan 8.190 nan 0.000 0.487 122 G N 3.869 112.863 108.800 0.322 0.000 2.213 122 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.226 122 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.226 122 G C 0.008 175.147 174.900 0.398 0.000 0.992 122 G CA -0.113 45.189 45.100 0.338 0.000 0.632 122 G HN 0.545 nan 8.290 nan 0.000 0.511 123 L N 1.413 122.751 121.223 0.192 0.000 2.395 123 L HA 0.469 4.809 4.340 -0.000 0.000 0.269 123 L C 1.358 178.437 176.870 0.348 0.000 1.133 123 L CA -0.880 53.908 54.840 -0.087 0.000 0.812 123 L CB 0.991 42.735 42.059 -0.526 0.000 1.125 123 L HN 0.097 nan 8.230 nan 0.000 0.452 124 L N 3.098 124.464 121.223 0.238 0.000 2.578 124 L HA -0.033 4.307 4.340 -0.000 0.000 0.279 124 L C 0.448 177.421 176.870 0.171 0.000 1.227 124 L CA 0.523 55.377 54.840 0.024 0.000 0.900 124 L CB 0.169 42.195 42.059 -0.055 0.000 1.144 124 L HN 0.556 nan 8.230 nan 0.000 0.496 125 K N 4.957 125.307 120.400 -0.084 0.000 2.174 125 K HA 0.341 4.661 4.320 -0.000 0.000 0.275 125 K C -2.267 174.324 176.600 -0.014 0.000 1.015 125 K CA -1.581 54.639 56.287 -0.111 0.000 0.933 125 K CB 1.101 33.350 32.500 -0.419 0.000 1.025 125 K HN 0.242 nan 8.250 nan 0.000 0.463 126 P HA 0.059 nan 4.420 nan 0.000 0.275 126 P C -0.398 176.899 177.300 -0.004 0.000 1.228 126 P CA -0.245 62.859 63.100 0.006 0.000 0.786 126 P CB 0.669 32.392 31.700 0.039 0.000 0.927 127 D N 0.363 120.746 120.400 -0.028 0.000 2.178 127 D HA -0.053 4.587 4.640 -0.000 0.000 0.202 127 D C 0.527 176.810 176.300 -0.029 0.000 0.974 127 D CA 1.577 55.549 54.000 -0.047 0.000 0.841 127 D CB 0.153 40.914 40.800 -0.065 0.000 0.953 127 D HN 0.167 nan 8.370 nan 0.000 0.478 128 L N -0.434 120.786 121.223 -0.006 0.000 2.455 128 L HA 0.358 4.698 4.340 -0.000 0.000 0.264 128 L C -1.386 175.510 176.870 0.043 0.000 0.968 128 L CA -0.220 54.622 54.840 0.003 0.000 0.827 128 L CB 2.665 44.711 42.059 -0.021 0.000 1.317 128 L HN -0.369 nan 8.230 nan 0.000 0.407 129 T N 5.940 120.528 114.554 0.056 0.000 2.833 129 T HA 0.544 4.894 4.350 -0.000 0.000 0.297 129 T C -1.087 173.646 174.700 0.056 0.000 1.015 129 T CA -0.313 61.843 62.100 0.093 0.000 0.963 129 T CB 0.892 69.841 68.868 0.135 0.000 0.955 129 T HN 0.311 nan 8.240 nan 0.000 0.449 130 L N 3.870 125.132 121.223 0.066 0.000 2.275 130 L HA 0.538 4.878 4.340 -0.000 0.000 0.288 130 L C -0.564 176.354 176.870 0.079 0.000 1.046 130 L CA -0.898 53.972 54.840 0.051 0.000 0.805 130 L CB 0.611 42.686 42.059 0.026 0.000 1.193 130 L HN 0.638 nan 8.230 nan 0.000 0.426 131 F N 5.238 125.131 119.950 -0.095 0.000 2.332 131 F HA 0.407 4.934 4.527 -0.000 0.000 0.368 131 F C -0.181 175.540 175.800 -0.131 0.000 1.110 131 F CA -0.747 57.163 58.000 -0.151 0.000 1.087 131 F CB 0.655 39.531 39.000 -0.207 0.000 1.235 131 F HN 0.245 nan 8.300 nan 0.000 0.470 132 L N 5.807 126.659 121.223 -0.618 0.000 2.433 132 L HA 0.188 4.528 4.340 -0.000 0.000 0.284 132 L C 0.560 176.985 176.870 -0.742 0.000 1.120 132 L CA -0.076 54.472 54.840 -0.486 0.000 0.879 132 L CB 0.028 41.898 42.059 -0.316 0.000 1.232 132 L HN 0.584 nan 8.230 nan 0.000 0.454 133 S N 2.686 118.115 115.700 -0.453 0.000 2.617 133 S HA 0.648 5.118 4.470 -0.000 0.000 0.283 133 S C -0.244 174.273 174.600 -0.138 0.000 1.189 133 S CA -0.284 57.748 58.200 -0.279 0.000 1.036 133 S CB 1.718 64.951 63.200 0.055 0.000 1.014 133 S HN 0.653 nan 8.310 nan 0.000 0.522 134 T N 1.526 116.029 114.554 -0.085 0.000 2.889 134 T HA 0.385 4.735 4.350 -0.000 0.000 0.315 134 T C -0.759 173.934 174.700 -0.011 0.000 1.291 134 T CA -0.588 61.484 62.100 -0.047 0.000 1.028 134 T CB 1.521 70.353 68.868 -0.060 0.000 1.235 134 T HN 0.728 nan 8.240 nan 0.000 0.491 135 Q N 1.143 120.941 119.800 -0.003 0.000 2.188 135 Q HA 0.389 4.729 4.340 -0.000 0.000 0.212 135 Q C -0.731 175.274 176.000 0.007 0.000 0.846 135 Q CA -0.395 55.413 55.803 0.007 0.000 0.989 135 Q CB 0.253 28.996 28.738 0.009 0.000 1.114 135 Q HN 0.333 nan 8.270 nan 0.000 0.488 136 D N 1.974 122.376 120.400 0.003 0.000 2.479 136 D HA 0.124 4.764 4.640 -0.000 0.000 0.218 136 D C 1.011 177.321 176.300 0.016 0.000 1.131 136 D CA -0.321 53.684 54.000 0.008 0.000 0.916 136 D CB 1.075 41.878 40.800 0.004 0.000 1.022 136 D HN 0.154 nan 8.370 nan 0.000 0.515 137 V N 1.006 120.933 119.914 0.022 0.000 2.329 137 V HA -0.388 3.731 4.120 -0.000 0.000 0.168 137 V C 1.697 177.816 176.094 0.041 0.000 0.806 137 V CA 1.677 63.995 62.300 0.031 0.000 0.968 137 V CB -0.587 31.256 31.823 0.033 0.000 0.709 137 V HN 0.363 nan 8.190 nan 0.000 0.547 138 D N -0.016 120.416 120.400 0.053 0.000 2.103 138 D HA -0.028 4.612 4.640 -0.000 0.000 0.199 138 D C 1.064 177.400 176.300 0.060 0.000 0.978 138 D CA 1.624 55.666 54.000 0.071 0.000 0.829 138 D CB -0.348 40.500 40.800 0.079 0.000 0.981 138 D HN 0.970 nan 8.370 nan 0.000 0.464 139 N N 0.166 118.894 118.700 0.047 0.000 2.520 139 N HA -0.173 4.567 4.740 -0.000 0.000 0.277 139 N C 0.105 175.640 175.510 0.041 0.000 1.292 139 N CA 0.293 53.365 53.050 0.037 0.000 0.634 139 N CB -1.502 37.002 38.487 0.029 0.000 0.903 139 N HN -0.003 nan 8.380 nan 0.000 0.537 140 N N 1.359 120.082 118.700 0.039 0.000 2.149 140 N HA 0.010 4.750 4.740 -0.000 0.000 0.188 140 N C 1.474 177.004 175.510 0.032 0.000 1.019 140 N CA 1.777 54.850 53.050 0.039 0.000 0.857 140 N CB -0.248 38.260 38.487 0.034 0.000 0.997 140 N HN 0.680 nan 8.380 nan 0.000 0.426 141 A N -0.592 122.243 122.820 0.025 0.000 2.248 141 A HA -0.002 4.318 4.320 -0.000 0.000 0.210 141 A C 1.367 178.962 177.584 0.018 0.000 1.174 141 A CA 0.837 52.885 52.037 0.018 0.000 0.750 141 A CB -0.207 18.801 19.000 0.013 0.000 0.780 141 A HN 0.327 nan 8.150 nan 0.000 0.478 142 E N -0.687 119.528 120.200 0.025 0.000 2.758 142 E HA 0.149 4.499 4.350 -0.000 0.000 0.215 142 E C -0.557 176.066 176.600 0.038 0.000 0.985 142 E CA -0.179 56.236 56.400 0.025 0.000 1.102 142 E CB 0.318 30.032 29.700 0.022 0.000 1.042 142 E HN 0.442 nan 8.360 nan 0.000 0.480 143 K N 0.388 120.814 120.400 0.044 0.000 2.451 143 K HA 0.045 4.364 4.320 -0.000 0.000 0.280 143 K C 0.674 177.306 176.600 0.052 0.000 1.020 143 K CA 0.175 56.498 56.287 0.060 0.000 1.008 143 K CB 0.960 33.498 32.500 0.065 0.000 0.917 143 K HN -0.097 nan 8.250 nan 0.000 0.478 144 S N 2.209 117.949 115.700 0.067 0.000 2.685 144 S HA 0.290 4.759 4.470 -0.000 0.000 0.240 144 S C 0.249 174.893 174.600 0.074 0.000 0.967 144 S CA 0.188 58.422 58.200 0.058 0.000 1.009 144 S CB -0.598 62.640 63.200 0.064 0.000 0.776 144 S HN 0.835 nan 8.310 nan 0.000 0.467 145 G N 1.063 109.916 108.800 0.088 0.000 2.359 145 G HA2 0.269 4.229 3.960 -0.000 0.000 0.293 145 G HA3 0.269 4.229 3.960 -0.000 0.000 0.293 145 G C -0.806 174.268 174.900 0.291 0.000 1.300 145 G CA -0.638 44.545 45.100 0.138 0.000 0.888 145 G HN 0.336 nan 8.290 nan 0.000 0.541 146 F N 0.554 120.510 119.950 0.010 0.000 2.440 146 F HA 0.596 5.123 4.527 -0.000 0.000 0.323 146 F C 1.753 177.558 175.800 0.009 0.000 1.192 146 F CA -0.639 57.366 58.000 0.009 0.000 1.252 146 F CB -0.548 38.454 39.000 0.004 0.000 1.214 146 F HN 2.060 nan 8.300 nan 0.000 0.578 147 G N 0.781 109.691 108.800 0.183 0.000 2.719 147 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.243 147 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.243 147 G C 0.019 174.945 174.900 0.043 0.000 1.031 147 G CA 1.877 47.007 45.100 0.050 0.000 0.685 147 G HN 1.994 nan 8.290 nan 0.000 0.561 148 D N -0.535 119.904 120.400 0.064 0.000 7.414 148 D HA -0.036 4.604 4.640 -0.000 0.000 0.249 148 D C -0.114 176.200 176.300 0.024 0.000 2.075 148 D CA 1.352 55.393 54.000 0.068 0.000 1.907 148 D CB -1.452 39.399 40.800 0.084 0.000 0.774 148 D HN 0.856 nan 8.370 nan 0.000 0.482 149 E N 1.863 122.076 120.200 0.022 0.000 2.455 149 E HA 0.023 4.372 4.350 -0.000 0.000 0.259 149 E C 1.445 178.033 176.600 -0.020 0.000 1.245 149 E CA -0.241 56.143 56.400 -0.027 0.000 1.013 149 E CB 0.381 30.069 29.700 -0.021 0.000 0.978 149 E HN 0.555 nan 8.360 nan 0.000 0.479 150 R N 0.151 120.572 120.500 -0.131 0.000 2.159 150 R HA -0.251 4.089 4.340 -0.000 0.000 0.252 150 R C 1.732 178.077 176.300 0.076 0.000 1.144 150 R CA 1.938 57.939 56.100 -0.165 0.000 0.961 150 R CB -0.213 29.805 30.300 -0.470 0.000 0.877 150 R HN 0.555 nan 8.270 nan 0.000 0.444 151 Y N 0.581 120.985 120.300 0.174 0.000 2.544 151 Y HA 0.080 4.630 4.550 -0.000 0.000 0.286 151 Y C 0.355 176.495 175.900 0.401 0.000 1.141 151 Y CA 0.199 58.527 58.100 0.381 0.000 1.299 151 Y CB -0.047 38.780 38.460 0.612 0.000 1.030 151 Y HN 0.084 nan 8.280 nan 0.000 0.543 152 E N 1.634 122.064 120.200 0.384 0.000 2.053 152 E HA 0.070 4.420 4.350 -0.000 0.000 0.297 152 E C 0.338 177.072 176.600 0.223 0.000 1.173 152 E CA 0.103 56.669 56.400 0.277 0.000 1.219 152 E CB -0.357 29.456 29.700 0.190 0.000 1.103 152 E HN 0.157 nan 8.360 nan 0.000 0.476 153 T N -2.439 112.274 114.554 0.265 0.000 2.907 153 T HA 0.214 4.564 4.350 -0.000 0.000 0.292 153 T C 0.922 175.734 174.700 0.186 0.000 1.043 153 T CA -0.824 61.397 62.100 0.202 0.000 1.003 153 T CB 1.926 70.920 68.868 0.211 0.000 1.084 153 T HN -0.014 nan 8.240 nan 0.000 0.483 154 V N 2.725 122.717 119.914 0.130 0.000 2.358 154 V HA -0.058 4.062 4.120 -0.000 0.000 0.246 154 V C 2.578 178.731 176.094 0.099 0.000 1.047 154 V CA 1.437 63.797 62.300 0.100 0.000 1.035 154 V CB -0.540 31.328 31.823 0.073 0.000 0.658 154 V HN 0.794 nan 8.190 nan 0.000 0.452 155 K N -0.532 119.939 120.400 0.118 0.000 2.026 155 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 155 K C 2.029 178.726 176.600 0.161 0.000 1.048 155 K CA 1.616 57.974 56.287 0.118 0.000 0.929 155 K CB -0.828 31.742 32.500 0.117 0.000 0.713 155 K HN 0.463 nan 8.250 nan 0.000 0.439 156 F N 2.713 122.689 119.950 0.044 0.000 2.163 156 F HA -0.113 4.414 4.527 -0.000 0.000 0.297 156 F C 2.212 178.015 175.800 0.005 0.000 1.094 156 F CA 1.310 59.326 58.000 0.026 0.000 1.290 156 F CB -0.193 38.845 39.000 0.063 0.000 1.017 156 F HN 0.006 nan 8.300 nan 0.000 0.483 157 Q N 0.355 120.146 119.800 -0.015 0.000 2.181 157 Q HA -0.248 4.092 4.340 -0.000 0.000 0.205 157 Q C 2.140 178.059 176.000 -0.135 0.000 0.980 157 Q CA 1.782 57.519 55.803 -0.109 0.000 0.862 157 Q CB -0.468 28.308 28.738 0.064 0.000 0.905 157 Q HN 0.510 nan 8.270 nan 0.000 0.429 158 E N 0.574 120.737 120.200 -0.063 0.000 2.106 158 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 158 E C 1.753 178.296 176.600 -0.095 0.000 0.984 158 E CA 1.030 57.403 56.400 -0.044 0.000 0.806 158 E CB 0.193 29.893 29.700 0.001 0.000 0.750 158 E HN 0.239 nan 8.360 nan 0.000 0.458 159 K N -0.499 119.806 120.400 -0.158 0.000 2.025 159 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 159 K C 2.021 178.434 176.600 -0.310 0.000 1.049 159 K CA 1.391 57.564 56.287 -0.190 0.000 0.933 159 K CB -0.083 32.328 32.500 -0.148 0.000 0.714 159 K HN 0.021 nan 8.250 nan 0.000 0.438 160 V N 2.171 121.749 119.914 -0.561 0.000 2.594 160 V HA -0.235 3.885 4.120 -0.000 0.000 0.253 160 V C 2.275 178.227 176.094 -0.236 0.000 1.069 160 V CA 1.491 63.411 62.300 -0.634 0.000 1.082 160 V CB -0.499 30.673 31.823 -1.085 0.000 0.680 160 V HN 0.307 nan 8.190 nan 0.000 0.469 161 K N -0.062 120.277 120.400 -0.103 0.000 1.991 161 K HA -0.273 4.047 4.320 -0.000 0.000 0.212 161 K C 2.378 179.009 176.600 0.052 0.000 1.049 161 K CA 2.033 58.358 56.287 0.065 0.000 0.932 161 K CB -0.095 32.422 32.500 0.029 0.000 0.717 161 K HN 0.386 nan 8.250 nan 0.000 0.441 162 Q N -0.096 119.690 119.800 -0.024 0.000 2.030 162 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 162 Q C 2.035 178.009 176.000 -0.044 0.000 0.986 162 Q CA 2.618 58.404 55.803 -0.029 0.000 0.843 162 Q CB -0.580 28.133 28.738 -0.043 0.000 0.904 162 Q HN 0.351 nan 8.270 nan 0.000 0.420 163 T N 0.258 114.751 114.554 -0.101 0.000 2.737 163 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 163 T C 1.347 175.974 174.700 -0.120 0.000 1.040 163 T CA 1.225 63.241 62.100 -0.139 0.000 1.142 163 T CB -0.407 68.315 68.868 -0.243 0.000 0.861 163 T HN 0.125 nan 8.240 nan 0.000 0.456 164 F N 0.877 120.732 119.950 -0.159 0.000 2.134 164 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 164 F C 2.229 177.837 175.800 -0.319 0.000 1.097 164 F CA 0.836 58.709 58.000 -0.212 0.000 1.264 164 F CB -0.473 38.444 39.000 -0.140 0.000 1.001 164 F HN 0.063 nan 8.300 nan 0.000 0.479 165 M N -0.161 119.420 119.600 -0.031 0.000 2.077 165 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 165 M C 2.227 178.479 176.300 -0.080 0.000 1.070 165 M CA 1.389 56.623 55.300 -0.110 0.000 1.125 165 M CB -1.358 31.211 32.600 -0.052 0.000 1.339 165 M HN -0.062 nan 8.290 nan 0.000 0.409 166 K N 0.216 120.587 120.400 -0.048 0.000 2.044 166 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 166 K C 2.008 178.593 176.600 -0.025 0.000 1.049 166 K CA 1.556 57.822 56.287 -0.034 0.000 0.927 166 K CB -0.615 31.867 32.500 -0.030 0.000 0.713 166 K HN 0.253 nan 8.250 nan 0.000 0.443 167 L N 1.304 122.515 121.223 -0.020 0.000 2.046 167 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 167 L C 2.029 178.916 176.870 0.027 0.000 1.077 167 L CA 1.475 56.331 54.840 0.026 0.000 0.747 167 L CB -0.453 41.639 42.059 0.055 0.000 0.896 167 L HN 0.150 nan 8.230 nan 0.000 0.432 168 L N -0.599 120.587 121.223 -0.062 0.000 2.072 168 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 168 L C 2.288 179.102 176.870 -0.093 0.000 1.079 168 L CA 1.086 55.838 54.840 -0.146 0.000 0.752 168 L CB -0.798 41.060 42.059 -0.335 0.000 0.906 168 L HN 0.221 nan 8.230 nan 0.000 0.436 169 D N 0.283 120.634 120.400 -0.081 0.000 2.123 169 D HA -0.180 4.459 4.640 -0.000 0.000 0.196 169 D C 2.145 178.431 176.300 -0.022 0.000 0.992 169 D CA 1.128 55.097 54.000 -0.051 0.000 0.833 169 D CB -0.049 40.726 40.800 -0.042 0.000 0.954 169 D HN 0.240 nan 8.370 nan 0.000 0.455 170 K N 0.581 120.977 120.400 -0.006 0.000 1.969 170 K HA -0.144 4.176 4.320 -0.000 0.000 0.216 170 K C 2.037 178.654 176.600 0.030 0.000 1.048 170 K CA 0.886 57.184 56.287 0.017 0.000 0.948 170 K CB -0.262 32.258 32.500 0.033 0.000 0.726 170 K HN 0.158 nan 8.250 nan 0.000 0.442 171 E N 0.719 120.952 120.200 0.056 0.000 2.267 171 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 171 E C 2.005 178.623 176.600 0.031 0.000 0.998 171 E CA 0.731 57.176 56.400 0.074 0.000 0.830 171 E CB -0.027 29.770 29.700 0.162 0.000 0.751 171 E HN 0.294 nan 8.360 nan 0.000 0.491 172 I N 0.280 120.850 120.570 0.000 0.000 2.185 172 I HA -0.233 3.937 4.170 -0.000 0.000 0.235 172 I C 2.570 178.682 176.117 -0.007 0.000 1.069 172 I CA 0.845 62.136 61.300 -0.016 0.000 1.354 172 I CB -0.095 37.882 38.000 -0.038 0.000 1.093 172 I HN -0.058 nan 8.210 nan 0.000 0.411 173 R N 1.489 121.984 120.500 -0.008 0.000 2.355 173 R HA -0.185 4.155 4.340 -0.000 0.000 0.219 173 R C 1.801 178.103 176.300 0.003 0.000 1.107 173 R CA 1.452 57.550 56.100 -0.004 0.000 1.021 173 R CB -0.298 29.999 30.300 -0.004 0.000 0.852 173 R HN 0.198 nan 8.270 nan 0.000 0.475 174 K N -0.997 119.409 120.400 0.009 0.000 2.404 174 K HA 0.102 4.422 4.320 -0.000 0.000 0.194 174 K C 0.318 176.924 176.600 0.011 0.000 1.023 174 K CA 0.677 56.973 56.287 0.015 0.000 1.094 174 K CB 0.400 32.917 32.500 0.028 0.000 0.841 174 K HN 0.438 nan 8.250 nan 0.000 0.523 175 G N 1.165 109.967 108.800 0.005 0.000 2.175 175 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.182 175 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.182 175 G C -0.669 174.228 174.900 -0.004 0.000 1.003 175 G CA -0.084 45.016 45.100 -0.000 0.000 0.666 175 G HN 0.372 nan 8.290 nan 0.000 0.506 176 D N 1.447 121.845 120.400 -0.002 0.000 2.317 176 D HA 0.438 5.078 4.640 -0.000 0.000 0.234 176 D C 1.221 177.513 176.300 -0.013 0.000 1.112 176 D CA -0.238 53.758 54.000 -0.006 0.000 0.840 176 D CB 0.665 41.470 40.800 0.010 0.000 1.078 176 D HN 0.555 nan 8.370 nan 0.000 0.486 177 E N 1.047 121.237 120.200 -0.018 0.000 2.558 177 E HA 0.042 4.392 4.350 -0.000 0.000 0.205 177 E C 0.603 177.189 176.600 -0.023 0.000 1.006 177 E CA -0.131 56.256 56.400 -0.021 0.000 0.961 177 E CB 0.092 29.780 29.700 -0.021 0.000 1.044 177 E HN 0.253 nan 8.360 nan 0.000 0.465 178 S N 0.498 116.186 115.700 -0.020 0.000 2.605 178 S HA 0.204 4.674 4.470 -0.000 0.000 0.217 178 S C 0.621 175.216 174.600 -0.009 0.000 0.958 178 S CA -0.461 57.728 58.200 -0.017 0.000 0.919 178 S CB -0.426 62.766 63.200 -0.015 0.000 0.780 178 S HN 0.193 nan 8.310 nan 0.000 0.507 179 I N 2.170 122.727 120.570 -0.022 0.000 2.339 179 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 179 I C -0.547 175.550 176.117 -0.033 0.000 0.994 179 I CA -0.217 61.058 61.300 -0.043 0.000 1.191 179 I CB 1.875 39.815 38.000 -0.101 0.000 1.343 179 I HN 0.012 nan 8.210 nan 0.000 0.458 180 T N 6.815 121.362 114.554 -0.011 0.000 2.812 180 T HA 0.483 4.833 4.350 -0.000 0.000 0.282 180 T C -0.196 174.528 174.700 0.039 0.000 0.990 180 T CA -0.431 61.670 62.100 0.002 0.000 0.960 180 T CB 1.234 70.101 68.868 -0.002 0.000 0.948 180 T HN 0.104 nan 8.240 nan 0.000 0.438 181 I N 3.907 124.504 120.570 0.046 0.000 2.365 181 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 181 I C -0.011 176.144 176.117 0.062 0.000 1.004 181 I CA -1.021 60.347 61.300 0.112 0.000 1.311 181 I CB 1.039 39.102 38.000 0.105 0.000 1.401 181 I HN 0.312 nan 8.210 nan 0.000 0.491 182 V N 5.457 125.396 119.914 0.041 0.000 2.407 182 V HA 0.241 4.361 4.120 -0.000 0.000 0.291 182 V C -0.183 175.897 176.094 -0.024 0.000 1.018 182 V CA -0.919 61.381 62.300 -0.001 0.000 0.842 182 V CB 1.823 33.634 31.823 -0.019 0.000 0.996 182 V HN 0.641 nan 8.190 nan 0.000 0.426 183 D N 3.863 124.257 120.400 -0.010 0.000 2.348 183 D HA 0.216 4.856 4.640 -0.000 0.000 0.253 183 D C 0.667 176.949 176.300 -0.030 0.000 1.161 183 D CA 0.023 54.012 54.000 -0.018 0.000 0.876 183 D CB 1.857 42.655 40.800 -0.004 0.000 1.160 183 D HN 0.441 nan 8.370 nan 0.000 0.459 184 V N 0.825 120.711 119.914 -0.048 0.000 3.276 184 V HA 0.271 4.391 4.120 -0.000 0.000 0.319 184 V C 0.501 176.575 176.094 -0.033 0.000 1.427 184 V CA -0.437 61.837 62.300 -0.044 0.000 1.102 184 V CB -0.498 31.286 31.823 -0.065 0.000 1.020 184 V HN 0.434 nan 8.190 nan 0.000 0.456 185 T N 3.136 117.674 114.554 -0.027 0.000 2.831 185 T HA 0.135 4.485 4.350 -0.000 0.000 0.291 185 T C 0.825 175.518 174.700 -0.011 0.000 0.981 185 T CA 1.506 63.596 62.100 -0.017 0.000 1.174 185 T CB -0.485 68.377 68.868 -0.010 0.000 0.929 185 T HN 0.811 nan 8.240 nan 0.000 0.532 186 N N 0.520 119.214 118.700 -0.009 0.000 2.800 186 N HA -0.173 4.567 4.740 -0.000 0.000 0.250 186 N C -0.474 175.032 175.510 -0.006 0.000 1.078 186 N CA 0.827 53.874 53.050 -0.006 0.000 0.804 186 N CB -0.683 37.803 38.487 -0.003 0.000 1.135 186 N HN 0.581 nan 8.380 nan 0.000 0.565 187 K N 0.817 121.212 120.400 -0.010 0.000 2.156 187 K HA 0.464 4.784 4.320 -0.000 0.000 0.271 187 K C 0.811 177.406 176.600 -0.008 0.000 0.995 187 K CA -0.234 56.048 56.287 -0.008 0.000 0.890 187 K CB 1.416 33.910 32.500 -0.009 0.000 1.073 187 K HN 0.128 nan 8.250 nan 0.000 0.454 188 G N 1.597 110.393 108.800 -0.006 0.000 2.616 188 G HA2 0.113 4.073 3.960 -0.000 0.000 0.268 188 G HA3 0.113 4.073 3.960 -0.000 0.000 0.268 188 G C 1.134 176.030 174.900 -0.006 0.000 1.213 188 G CA -0.586 44.510 45.100 -0.006 0.000 0.926 188 G HN 0.645 nan 8.290 nan 0.000 0.523 189 I N -0.704 119.862 120.570 -0.007 0.000 2.208 189 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 189 I C 2.934 179.048 176.117 -0.006 0.000 1.097 189 I CA 1.432 62.728 61.300 -0.007 0.000 1.363 189 I CB -0.109 37.886 38.000 -0.008 0.000 1.051 189 I HN 0.424 nan 8.210 nan 0.000 0.413 190 Q N 0.560 120.355 119.800 -0.009 0.000 2.079 190 Q HA -0.219 4.121 4.340 -0.000 0.000 0.200 190 Q C 2.002 178.001 176.000 -0.001 0.000 0.974 190 Q CA 1.610 57.407 55.803 -0.010 0.000 0.840 190 Q CB -0.096 28.633 28.738 -0.014 0.000 0.898 190 Q HN 0.442 nan 8.270 nan 0.000 0.430 191 E N -1.007 119.193 120.200 0.001 0.000 2.017 191 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 191 E C 1.789 178.396 176.600 0.012 0.000 0.997 191 E CA 1.515 57.918 56.400 0.006 0.000 0.804 191 E CB -0.022 29.680 29.700 0.002 0.000 0.757 191 E HN 0.177 nan 8.360 nan 0.000 0.448 192 V N 1.574 121.492 119.914 0.006 0.000 2.392 192 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 192 V C 2.443 178.552 176.094 0.025 0.000 1.059 192 V CA 2.284 64.588 62.300 0.008 0.000 1.051 192 V CB -0.667 31.152 31.823 -0.005 0.000 0.658 192 V HN 0.430 nan 8.190 nan 0.000 0.455 193 E N 0.307 120.522 120.200 0.025 0.000 2.110 193 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 193 E C 2.194 178.843 176.600 0.081 0.000 0.988 193 E CA 1.374 57.799 56.400 0.043 0.000 0.804 193 E CB -0.185 29.521 29.700 0.011 0.000 0.745 193 E HN 0.583 nan 8.360 nan 0.000 0.458 194 A N 1.102 123.960 122.820 0.063 0.000 1.898 194 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 194 A C 2.212 179.865 177.584 0.114 0.000 1.181 194 A CA 0.912 53.004 52.037 0.093 0.000 0.620 194 A CB -0.592 18.440 19.000 0.054 0.000 0.819 194 A HN 0.317 nan 8.150 nan 0.000 0.442 195 L N -0.713 120.553 121.223 0.071 0.000 2.083 195 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 195 L C 2.443 179.350 176.870 0.061 0.000 1.083 195 L CA 1.196 56.068 54.840 0.052 0.000 0.752 195 L CB -0.400 41.675 42.059 0.027 0.000 0.899 195 L HN 0.388 nan 8.230 nan 0.000 0.433 196 I N -1.565 119.056 120.570 0.085 0.000 2.286 196 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 196 I C 2.350 178.549 176.117 0.135 0.000 1.104 196 I CA 1.203 62.558 61.300 0.091 0.000 1.397 196 I CB -0.315 37.744 38.000 0.098 0.000 1.072 196 I HN 0.472 nan 8.210 nan 0.000 0.417 197 W N 1.812 123.109 121.300 -0.005 0.000 2.374 197 W HA -0.240 4.420 4.660 -0.000 0.000 0.288 197 W C 2.359 178.876 176.519 -0.004 0.000 1.218 197 W CA 1.422 58.765 57.345 -0.003 0.000 1.245 197 W CB -0.055 29.402 29.460 -0.005 0.000 1.126 197 W HN 0.285 nan 8.180 nan 0.000 0.545 198 Q N 0.493 120.322 119.800 0.049 0.000 2.170 198 Q HA -0.218 4.122 4.340 -0.000 0.000 0.203 198 Q C 2.032 177.959 176.000 -0.121 0.000 0.976 198 Q CA 2.021 57.798 55.803 -0.042 0.000 0.858 198 Q CB -0.307 28.441 28.738 0.017 0.000 0.907 198 Q HN 0.362 nan 8.270 nan 0.000 0.433 199 I N -0.985 119.526 120.570 -0.099 0.000 2.494 199 I HA -0.157 4.013 4.170 -0.000 0.000 0.250 199 I C 2.012 178.026 176.117 -0.172 0.000 1.112 199 I CA 0.277 61.514 61.300 -0.104 0.000 1.438 199 I CB 0.140 38.109 38.000 -0.050 0.000 1.111 199 I HN 0.028 nan 8.210 nan 0.000 0.431 200 V N 0.756 120.539 119.914 -0.218 0.000 2.379 200 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 200 V C 2.428 178.214 176.094 -0.513 0.000 1.044 200 V CA 1.952 64.081 62.300 -0.286 0.000 1.036 200 V CB -0.619 31.090 31.823 -0.191 0.000 0.664 200 V HN 0.455 nan 8.190 nan 0.000 0.453 201 E N 0.577 120.215 120.200 -0.936 0.000 2.086 201 E HA -0.256 4.094 4.350 -0.000 0.000 0.200 201 E C -0.233 176.089 176.600 -0.463 0.000 1.012 201 E CA 2.314 58.095 56.400 -1.032 0.000 0.812 201 E CB -0.865 28.114 29.700 -1.202 0.000 0.743 201 E HN 0.506 nan 8.360 nan 0.000 0.453 202 P HA -0.126 nan 4.420 nan 0.000 0.217 202 P C 1.482 178.693 177.300 -0.148 0.000 1.150 202 P CA 0.949 63.938 63.100 -0.185 0.000 0.832 202 P CB 0.016 31.630 31.700 -0.143 0.000 0.787 203 V N -0.729 119.088 119.914 -0.161 0.000 2.407 203 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 203 V C 2.328 178.357 176.094 -0.108 0.000 1.055 203 V CA 1.556 63.785 62.300 -0.119 0.000 1.049 203 V CB -1.253 30.504 31.823 -0.110 0.000 0.662 203 V HN 0.007 nan 8.190 nan 0.000 0.455 204 L N 0.892 122.032 121.223 -0.138 0.000 2.191 204 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 204 L C 2.558 179.395 176.870 -0.055 0.000 1.103 204 L CA 2.113 56.899 54.840 -0.090 0.000 0.769 204 L CB -0.827 41.172 42.059 -0.100 0.000 0.908 204 L HN 0.520 nan 8.230 nan 0.000 0.438 205 S N -3.412 112.250 115.700 -0.064 0.000 2.446 205 S HA 0.028 4.498 4.470 -0.000 0.000 0.225 205 S C 1.137 175.732 174.600 -0.009 0.000 1.016 205 S CA 0.024 58.207 58.200 -0.028 0.000 0.943 205 S CB -0.740 62.439 63.200 -0.035 0.000 0.786 205 S HN 0.304 nan 8.310 nan 0.000 0.508 206 T N 2.881 117.420 114.554 -0.026 0.000 2.934 206 T HA 0.090 4.440 4.350 -0.000 0.000 0.306 206 T C -0.150 174.559 174.700 0.016 0.000 1.042 206 T CA 0.284 62.381 62.100 -0.006 0.000 1.145 206 T CB 0.037 68.884 68.868 -0.035 0.000 0.982 206 T HN 0.561 nan 8.240 nan 0.000 0.544 207 H N 2.746 121.791 119.070 -0.043 0.000 2.582 207 H HA 0.553 5.109 4.556 -0.000 0.000 0.345 207 H C -0.522 174.774 175.328 -0.054 0.000 1.104 207 H CA -0.420 55.603 56.048 -0.040 0.000 1.390 207 H CB 0.324 30.068 29.762 -0.031 0.000 1.461 207 H HN 0.481 nan 8.280 nan 0.000 0.551 208 I N 4.075 124.147 120.570 -0.830 0.000 2.499 208 I HA 0.102 4.272 4.170 -0.000 0.000 0.288 208 I C -0.686 174.995 176.117 -0.727 0.000 1.048 208 I CA -0.996 59.933 61.300 -0.618 0.000 1.062 208 I CB 1.916 39.695 38.000 -0.368 0.000 1.238 208 I HN 0.627 nan 8.210 nan 0.000 0.426 209 D N 5.621 125.754 120.400 -0.446 0.000 2.389 209 D HA -0.058 4.582 4.640 -0.000 0.000 0.263 209 D C 1.393 177.584 176.300 -0.183 0.000 1.255 209 D CA 0.483 54.365 54.000 -0.197 0.000 0.914 209 D CB 0.602 41.367 40.800 -0.058 0.000 1.116 209 D HN 0.572 nan 8.370 nan 0.000 0.502 210 H N 3.329 122.290 119.070 -0.181 0.000 2.444 210 H HA -0.245 4.311 4.556 -0.000 0.000 0.294 210 H C 0.384 175.634 175.328 -0.129 0.000 1.125 210 H CA 2.124 58.088 56.048 -0.139 0.000 1.230 210 H CB 0.483 30.225 29.762 -0.032 0.000 1.361 210 H HN 0.485 nan 8.280 nan 0.000 0.508 211 D N -0.414 119.950 120.400 -0.059 0.000 2.342 211 D HA 0.077 4.717 4.640 -0.000 0.000 0.221 211 D C 0.295 176.558 176.300 -0.061 0.000 1.101 211 D CA -0.350 53.641 54.000 -0.015 0.000 0.837 211 D CB 0.113 40.971 40.800 0.096 0.000 0.938 211 D HN 0.185 nan 8.370 nan 0.000 0.508 212 K N 0.340 120.555 120.400 -0.308 0.000 2.323 212 K HA 0.512 4.832 4.320 -0.000 0.000 0.259 212 K C -1.724 174.525 176.600 -0.585 0.000 0.947 212 K CA -0.629 55.494 56.287 -0.273 0.000 0.819 212 K CB 0.783 33.166 32.500 -0.194 0.000 1.109 212 K HN -0.082 nan 8.250 nan 0.000 0.429 213 F N 0.879 120.759 119.950 -0.117 0.000 2.629 213 F HA 0.514 5.041 4.527 -0.000 0.000 0.316 213 F C -0.106 175.461 175.800 -0.388 0.000 1.081 213 F CA -0.840 56.976 58.000 -0.306 0.000 0.954 213 F CB 2.718 41.439 39.000 -0.465 0.000 1.337 213 F HN 0.426 nan 8.300 nan 0.000 0.474 214 S N 0.587 116.080 115.700 -0.345 0.000 2.568 214 S HA 0.823 5.293 4.470 -0.000 0.000 0.302 214 S C -1.482 172.726 174.600 -0.653 0.000 1.082 214 S CA -0.477 57.531 58.200 -0.321 0.000 1.009 214 S CB 1.120 64.198 63.200 -0.202 0.000 1.069 214 S HN 0.368 nan 8.310 nan 0.000 0.500 215 F N 0.633 120.561 119.950 -0.037 0.000 2.629 215 F HA 0.601 5.128 4.527 -0.000 0.000 0.316 215 F C -0.229 175.503 175.800 -0.114 0.000 1.081 215 F CA -0.935 57.047 58.000 -0.030 0.000 0.954 215 F CB 0.853 39.882 39.000 0.049 0.000 1.337 215 F HN 0.440 nan 8.300 nan 0.000 0.474 216 F N 0.000 120.068 119.950 0.196 0.000 2.286 216 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 216 F CA 0.000 58.045 58.000 0.075 0.000 1.383 216 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574