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 2x31_1_J DATA FIRST_RESID 18 DATA SEQUENCE RPVFPFSAIV GQEDMKLALL LTAVDPGIGG VLVFGDRGTG KSTAVRALAA DATA SEQUENCE LLPEIEAVEG CPVSSPNVEM IPDWATVLST NVIRKPTPVV DLPLGVSEDR DATA SEQUENCE VVGALDIERA ISKGEKAFEP GLLARANRGY LYIDECNLLE DHIVDLLLDV DATA SEQUENCE AQSGENVVER DGLSIRHPAR FVLVGSGNPE EGDLRPQLLD RFGLSVEVLS DATA SEQUENCE PRDVETRVEV IRRRDTYDAD PKAFLEEWRP KDMDIRNQIL EARERLPKVE DATA SEQUENCE APNTALYDCA ALCIALGSDG LRGELTLLRS ARALAALEGA TAVGRDHLKR DATA SEQUENCE VATMALSHRL RRXXXXXXXX XXXVARTVEE TLP 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.270 176.300 -0.050 0.000 0.893 18 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 18 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 19 P HA 0.152 nan 4.420 nan 0.000 0.266 19 P C -1.043 176.215 177.300 -0.069 0.000 1.215 19 P CA -0.274 62.761 63.100 -0.108 0.000 0.763 19 P CB 0.587 32.226 31.700 -0.103 0.000 0.806 20 V N 3.396 123.263 119.914 -0.078 0.000 2.960 20 V HA 0.393 4.513 4.120 0.000 0.000 0.315 20 V C -0.209 175.937 176.094 0.087 0.000 1.087 20 V CA -0.872 61.444 62.300 0.026 0.000 0.982 20 V CB 1.782 33.633 31.823 0.046 0.000 1.039 20 V HN 0.358 nan 8.190 nan 0.000 0.437 21 F N 5.131 125.101 119.950 0.034 0.000 2.412 21 F HA 0.468 4.995 4.527 0.000 0.000 0.348 21 F C -1.778 174.158 175.800 0.227 0.000 1.102 21 F CA -2.273 55.782 58.000 0.093 0.000 1.196 21 F CB 1.230 40.260 39.000 0.050 0.000 1.144 21 F HN 0.299 nan 8.300 nan 0.000 0.541 22 P HA -0.093 nan 4.420 nan 0.000 0.263 22 P C 0.738 178.114 177.300 0.126 0.000 1.247 22 P CA 0.371 63.617 63.100 0.243 0.000 0.876 22 P CB -0.058 31.720 31.700 0.129 0.000 0.928 23 F N 4.868 124.919 119.950 0.169 0.000 2.063 23 F HA -0.328 4.199 4.527 0.000 0.000 0.298 23 F C 2.291 177.893 175.800 -0.330 0.000 1.109 23 F CA 2.772 60.765 58.000 -0.013 0.000 1.212 23 F CB -0.846 38.179 39.000 0.041 0.000 0.973 23 F HN 0.318 nan 8.300 nan 0.000 0.480 24 S N 0.574 115.861 115.700 -0.688 0.000 2.356 24 S HA -0.153 4.317 4.470 0.000 0.000 0.223 24 S C 2.176 175.813 174.600 -1.605 0.000 1.032 24 S CA 0.927 58.361 58.200 -1.276 0.000 1.005 24 S CB -1.481 60.921 63.200 -1.330 0.000 0.867 24 S HN 0.468 nan 8.310 nan 0.000 0.449 25 A N 1.191 123.449 122.820 -0.936 0.000 2.239 25 A HA 0.328 4.648 4.320 0.000 0.000 0.209 25 A C 0.914 178.343 177.584 -0.259 0.000 1.171 25 A CA -0.047 51.726 52.037 -0.439 0.000 0.768 25 A CB -0.926 17.943 19.000 -0.218 0.000 0.790 25 A HN 0.606 nan 8.150 nan 0.000 0.478 26 I N 0.845 121.219 120.570 -0.327 0.000 2.775 26 I HA -0.060 4.110 4.170 0.000 0.000 0.290 26 I C 0.266 176.373 176.117 -0.018 0.000 1.203 26 I CA -0.225 61.094 61.300 0.033 0.000 1.433 26 I CB 0.770 38.742 38.000 -0.047 0.000 1.354 26 I HN -0.091 nan 8.210 nan 0.000 0.579 27 V N 8.042 128.035 119.914 0.131 0.000 2.546 27 V HA -0.058 4.062 4.120 0.000 0.000 0.279 27 V C 1.366 177.521 176.094 0.102 0.000 0.968 27 V CA 1.327 63.705 62.300 0.129 0.000 1.157 27 V CB -1.494 30.387 31.823 0.098 0.000 0.938 27 V HN 1.223 nan 8.190 nan 0.000 0.464 28 G N 3.811 112.745 108.800 0.222 0.000 2.620 28 G HA2 -0.410 3.550 3.960 0.000 0.000 0.315 28 G HA3 -0.410 3.550 3.960 0.000 0.000 0.315 28 G C 0.286 175.250 174.900 0.106 0.000 1.179 28 G CA 0.475 45.710 45.100 0.225 0.000 0.971 28 G HN 1.163 nan 8.290 nan 0.000 0.544 29 Q N -0.787 119.038 119.800 0.042 0.000 2.464 29 Q HA -0.163 4.177 4.340 0.000 0.000 0.304 29 Q C -0.201 175.807 176.000 0.014 0.000 1.401 29 Q CA 0.912 56.706 55.803 -0.014 0.000 0.806 29 Q CB -1.060 27.604 28.738 -0.124 0.000 1.134 29 Q HN 0.698 nan 8.270 nan 0.000 0.411 30 E N 0.997 121.240 120.200 0.072 0.000 2.528 30 E HA -0.019 4.331 4.350 0.000 0.000 0.237 30 E C 0.307 176.948 176.600 0.068 0.000 1.408 30 E CA 0.928 57.380 56.400 0.088 0.000 1.571 30 E CB 0.062 29.816 29.700 0.091 0.000 1.395 30 E HN 0.586 nan 8.360 nan 0.000 0.438 31 D N -2.144 118.289 120.400 0.055 0.000 2.474 31 D HA -0.090 4.550 4.640 0.000 0.000 0.108 31 D C 1.377 177.719 176.300 0.071 0.000 1.491 31 D CA -0.281 53.760 54.000 0.067 0.000 1.401 31 D CB -0.925 39.920 40.800 0.076 0.000 2.273 31 D HN 0.075 nan 8.370 nan 0.000 0.229 32 M N 1.388 121.025 119.600 0.062 0.000 2.103 32 M HA -0.127 4.353 4.480 0.000 0.000 0.255 32 M C 1.610 177.990 176.300 0.133 0.000 1.074 32 M CA 2.136 57.489 55.300 0.088 0.000 1.090 32 M CB -0.361 32.281 32.600 0.070 0.000 1.325 32 M HN 0.124 nan 8.290 nan 0.000 0.403 33 K N -0.466 119.965 120.400 0.052 0.000 2.000 33 K HA -0.229 4.092 4.320 0.000 0.000 0.218 33 K C 1.952 178.687 176.600 0.224 0.000 1.053 33 K CA 1.986 58.325 56.287 0.087 0.000 0.946 33 K CB -0.968 31.363 32.500 -0.282 0.000 0.723 33 K HN 0.375 nan 8.250 nan 0.000 0.446 34 L N 1.067 122.369 121.223 0.132 0.000 2.083 34 L HA -0.139 4.201 4.340 0.000 0.000 0.209 34 L C 2.208 179.165 176.870 0.146 0.000 1.083 34 L CA 1.803 56.726 54.840 0.137 0.000 0.752 34 L CB -0.717 41.404 42.059 0.104 0.000 0.899 34 L HN 0.218 nan 8.230 nan 0.000 0.433 35 A N -0.339 122.565 122.820 0.141 0.000 1.873 35 A HA -0.225 4.095 4.320 0.000 0.000 0.218 35 A C 2.263 179.948 177.584 0.168 0.000 1.193 35 A CA 2.231 54.351 52.037 0.138 0.000 0.629 35 A CB -1.016 18.059 19.000 0.125 0.000 0.826 35 A HN 0.498 nan 8.150 nan 0.000 0.447 36 L N -0.692 120.660 121.223 0.215 0.000 2.083 36 L HA -0.185 4.155 4.340 0.000 0.000 0.209 36 L C 2.554 179.564 176.870 0.233 0.000 1.083 36 L CA 0.960 55.957 54.840 0.262 0.000 0.752 36 L CB -0.570 41.631 42.059 0.238 0.000 0.899 36 L HN 0.390 nan 8.230 nan 0.000 0.433 37 L N -0.631 120.708 121.223 0.194 0.000 2.046 37 L HA -0.222 4.118 4.340 0.000 0.000 0.208 37 L C 2.524 179.473 176.870 0.131 0.000 1.077 37 L CA 1.117 56.050 54.840 0.155 0.000 0.747 37 L CB -0.465 41.689 42.059 0.157 0.000 0.896 37 L HN 0.264 nan 8.230 nan 0.000 0.432 38 L N -0.373 120.923 121.223 0.122 0.000 1.994 38 L HA -0.208 4.132 4.340 0.000 0.000 0.208 38 L C 2.826 179.744 176.870 0.080 0.000 1.071 38 L CA 2.029 56.925 54.840 0.093 0.000 0.745 38 L CB -1.210 40.901 42.059 0.087 0.000 0.892 38 L HN 0.438 nan 8.230 nan 0.000 0.431 39 T N -2.138 112.471 114.554 0.091 0.000 2.881 39 T HA -0.128 4.222 4.350 0.000 0.000 0.270 39 T C 1.894 176.608 174.700 0.023 0.000 1.068 39 T CA 0.913 63.041 62.100 0.047 0.000 1.131 39 T CB -0.413 68.478 68.868 0.040 0.000 0.871 39 T HN 0.354 nan 8.240 nan 0.000 0.479 40 A N 1.060 123.937 122.820 0.095 0.000 1.972 40 A HA 0.099 4.419 4.320 0.000 0.000 0.219 40 A C 2.552 180.171 177.584 0.057 0.000 1.169 40 A CA 1.350 53.451 52.037 0.107 0.000 0.635 40 A CB -0.844 18.260 19.000 0.173 0.000 0.810 40 A HN 0.440 nan 8.150 nan 0.000 0.446 41 V N -0.284 119.661 119.914 0.052 0.000 2.346 41 V HA -0.007 4.113 4.120 0.000 0.000 0.244 41 V C 0.685 176.789 176.094 0.017 0.000 1.037 41 V CA 1.750 64.073 62.300 0.037 0.000 1.029 41 V CB -0.524 31.324 31.823 0.041 0.000 0.663 41 V HN 0.712 nan 8.190 nan 0.000 0.454 42 D N -1.025 119.382 120.400 0.011 0.000 2.890 42 D HA 0.272 4.912 4.640 0.000 0.000 0.233 42 D C -2.240 174.048 176.300 -0.019 0.000 1.306 42 D CA -1.480 52.516 54.000 -0.006 0.000 0.929 42 D CB 2.271 43.071 40.800 -0.000 0.000 1.512 42 D HN -0.036 nan 8.370 nan 0.000 0.568 43 P HA 0.093 nan 4.420 nan 0.000 0.231 43 P C 1.308 178.576 177.300 -0.054 0.000 1.168 43 P CA 0.304 63.364 63.100 -0.066 0.000 0.779 43 P CB 0.355 31.990 31.700 -0.109 0.000 0.844 44 G N 0.932 109.705 108.800 -0.045 0.000 2.470 44 G HA2 -0.190 3.770 3.960 0.000 0.000 0.220 44 G HA3 -0.190 3.770 3.960 0.000 0.000 0.220 44 G C 1.543 176.433 174.900 -0.016 0.000 1.121 44 G CA 0.153 45.230 45.100 -0.037 0.000 0.766 44 G HN 0.242 nan 8.290 nan 0.000 0.553 45 I N 0.706 121.276 120.570 -0.001 0.000 2.399 45 I HA 0.057 4.227 4.170 0.000 0.000 0.254 45 I C 1.509 177.641 176.117 0.026 0.000 1.146 45 I CA 0.989 62.301 61.300 0.021 0.000 1.412 45 I CB -0.490 37.530 38.000 0.034 0.000 1.076 45 I HN 0.361 nan 8.210 nan 0.000 0.432 46 G N -0.335 108.469 108.800 0.007 0.000 2.428 46 G HA2 0.148 4.108 3.960 0.000 0.000 0.681 46 G HA3 0.148 4.108 3.960 0.000 0.000 0.681 46 G C -0.191 174.725 174.900 0.027 0.000 1.340 46 G CA -0.732 44.367 45.100 -0.002 0.000 0.915 46 G HN 0.371 nan 8.290 nan 0.000 0.645 47 G N -1.303 107.494 108.800 -0.005 0.000 2.491 47 G HA2 0.572 4.532 3.960 0.000 0.000 0.242 47 G HA3 0.572 4.532 3.960 0.000 0.000 0.242 47 G C 0.333 175.455 174.900 0.371 0.000 1.266 47 G CA 0.200 45.388 45.100 0.148 0.000 0.844 47 G HN 1.440 nan 8.290 nan 0.000 0.571 48 V N 3.234 123.330 119.914 0.303 0.000 2.356 48 V HA 0.121 4.241 4.120 0.000 0.000 0.258 48 V C 0.206 176.314 176.094 0.023 0.000 1.065 48 V CA -0.549 61.856 62.300 0.174 0.000 0.935 48 V CB 0.608 32.523 31.823 0.155 0.000 1.061 48 V HN 0.545 nan 8.190 nan 0.000 0.484 49 L N 7.568 128.691 121.223 -0.166 0.000 2.260 49 L HA 0.471 4.811 4.340 0.000 0.000 0.289 49 L C -0.128 176.400 176.870 -0.571 0.000 1.057 49 L CA 0.388 54.843 54.840 -0.643 0.000 0.811 49 L CB 1.328 42.891 42.059 -0.826 0.000 1.184 49 L HN 0.418 nan 8.230 nan 0.000 0.429 50 V N 6.850 126.480 119.914 -0.473 0.000 2.311 50 V HA 0.327 4.447 4.120 0.000 0.000 0.275 50 V C 0.464 176.379 176.094 -0.298 0.000 1.022 50 V CA -0.538 61.586 62.300 -0.294 0.000 0.830 50 V CB 0.292 32.073 31.823 -0.069 0.000 1.012 50 V HN 0.566 nan 8.190 nan 0.000 0.452 51 F N 2.296 122.220 119.950 -0.043 0.000 2.023 51 F HA 0.660 5.187 4.527 0.000 0.000 0.234 51 F C 1.506 177.296 175.800 -0.018 0.000 0.954 51 F CA 0.972 58.948 58.000 -0.039 0.000 1.180 51 F CB -0.412 38.570 39.000 -0.029 0.000 1.932 51 F HN 0.759 nan 8.300 nan 0.000 0.556 52 G N 0.155 109.095 108.800 0.233 0.000 2.814 52 G HA2 -0.098 3.862 3.960 0.000 0.000 0.677 52 G HA3 -0.098 3.862 3.960 0.000 0.000 0.677 52 G C -0.759 174.188 174.900 0.078 0.000 1.429 52 G CA -0.355 44.813 45.100 0.114 0.000 0.868 52 G HN 0.874 nan 8.290 nan 0.000 0.553 53 D N -0.437 119.993 120.400 0.050 0.000 2.403 53 D HA 0.203 4.843 4.640 0.000 0.000 0.278 53 D C 1.935 178.254 176.300 0.033 0.000 1.230 53 D CA 0.170 54.192 54.000 0.035 0.000 1.062 53 D CB 0.128 40.941 40.800 0.023 0.000 1.119 53 D HN 0.789 nan 8.370 nan 0.000 0.557 54 R N -1.173 119.341 120.500 0.024 0.000 2.093 54 R HA 0.080 4.420 4.340 0.000 0.000 0.224 54 R C 2.183 178.490 176.300 0.010 0.000 1.101 54 R CA 0.944 57.057 56.100 0.022 0.000 0.979 54 R CB -1.124 29.186 30.300 0.017 0.000 0.877 54 R HN 0.468 nan 8.270 nan 0.000 0.441 55 G N 1.590 110.392 108.800 0.004 0.000 2.501 55 G HA2 -0.288 3.672 3.960 0.000 0.000 0.220 55 G HA3 -0.288 3.672 3.960 0.000 0.000 0.220 55 G C 1.509 176.401 174.900 -0.014 0.000 1.114 55 G CA 1.187 46.282 45.100 -0.009 0.000 0.757 55 G HN 0.566 nan 8.290 nan 0.000 0.559 56 T N -1.731 112.823 114.554 0.001 0.000 2.897 56 T HA 0.178 4.528 4.350 0.000 0.000 0.271 56 T C 1.964 176.651 174.700 -0.021 0.000 1.084 56 T CA 1.049 63.150 62.100 0.001 0.000 1.123 56 T CB -0.487 68.397 68.868 0.025 0.000 0.865 56 T HN 1.397 nan 8.240 nan 0.000 0.496 57 G N 2.076 110.857 108.800 -0.031 0.000 2.272 57 G HA2 -0.312 3.648 3.960 0.000 0.000 0.280 57 G HA3 -0.312 3.648 3.960 0.000 0.000 0.280 57 G C 0.600 175.461 174.900 -0.064 0.000 1.067 57 G CA 0.507 45.566 45.100 -0.068 0.000 0.902 57 G HN 0.601 nan 8.290 nan 0.000 0.500 58 K N 0.456 120.847 120.400 -0.015 0.000 2.020 58 K HA -0.190 4.130 4.320 0.000 0.000 0.212 58 K C 2.916 179.419 176.600 -0.162 0.000 1.050 58 K CA 2.041 58.336 56.287 0.014 0.000 0.929 58 K CB -0.406 32.197 32.500 0.172 0.000 0.714 58 K HN 0.701 nan 8.250 nan 0.000 0.443 59 S N 0.942 116.389 115.700 -0.422 0.000 2.383 59 S HA -0.173 4.297 4.470 0.000 0.000 0.229 59 S C 2.119 176.495 174.600 -0.373 0.000 1.030 59 S CA 1.852 59.567 58.200 -0.808 0.000 1.002 59 S CB -0.987 61.748 63.200 -0.775 0.000 0.829 59 S HN 0.236 nan 8.310 nan 0.000 0.467 60 T N 3.004 117.427 114.554 -0.218 0.000 2.684 60 T HA -0.039 4.311 4.350 0.000 0.000 0.267 60 T C 2.249 176.933 174.700 -0.027 0.000 1.036 60 T CA 1.557 63.581 62.100 -0.127 0.000 1.148 60 T CB -0.945 67.828 68.868 -0.158 0.000 0.863 60 T HN 0.643 nan 8.240 nan 0.000 0.436 61 A N 1.153 123.980 122.820 0.012 0.000 1.883 61 A HA -0.075 4.245 4.320 0.000 0.000 0.217 61 A C 2.636 180.302 177.584 0.137 0.000 1.186 61 A CA 1.679 53.831 52.037 0.192 0.000 0.624 61 A CB -1.167 17.936 19.000 0.172 0.000 0.822 61 A HN 0.350 nan 8.150 nan 0.000 0.444 62 V N 0.140 120.033 119.914 -0.035 0.000 2.255 62 V HA -0.321 3.799 4.120 0.000 0.000 0.247 62 V C 2.639 178.576 176.094 -0.262 0.000 1.051 62 V CA 2.435 64.641 62.300 -0.157 0.000 1.018 62 V CB -0.903 30.854 31.823 -0.110 0.000 0.641 62 V HN 0.538 nan 8.190 nan 0.000 0.445 63 R N -0.001 120.391 120.500 -0.181 0.000 2.115 63 R HA -0.018 4.322 4.340 0.000 0.000 0.230 63 R C 2.414 178.646 176.300 -0.113 0.000 1.111 63 R CA 1.216 57.227 56.100 -0.149 0.000 0.976 63 R CB -0.541 29.693 30.300 -0.109 0.000 0.870 63 R HN 0.547 nan 8.270 nan 0.000 0.445 64 A N 1.373 124.177 122.820 -0.026 0.000 1.933 64 A HA -0.155 4.165 4.320 0.000 0.000 0.218 64 A C 2.070 179.603 177.584 -0.084 0.000 1.175 64 A CA 0.995 53.089 52.037 0.095 0.000 0.628 64 A CB -0.371 18.842 19.000 0.354 0.000 0.814 64 A HN 0.226 nan 8.150 nan 0.000 0.444 65 L N -0.144 120.788 121.223 -0.486 0.000 2.046 65 L HA -0.046 4.294 4.340 0.000 0.000 0.208 65 L C 2.624 179.211 176.870 -0.472 0.000 1.077 65 L CA 2.138 56.436 54.840 -0.903 0.000 0.747 65 L CB -0.777 40.508 42.059 -1.290 0.000 0.896 65 L HN 0.331 nan 8.230 nan 0.000 0.432 66 A N -0.585 122.000 122.820 -0.391 0.000 2.024 66 A HA -0.127 4.194 4.320 0.000 0.000 0.220 66 A C 2.421 179.925 177.584 -0.134 0.000 1.164 66 A CA 1.710 53.604 52.037 -0.238 0.000 0.643 66 A CB -1.020 17.871 19.000 -0.181 0.000 0.806 66 A HN 0.598 nan 8.150 nan 0.000 0.451 67 A N 0.230 122.984 122.820 -0.110 0.000 1.898 67 A HA 0.073 4.393 4.320 0.000 0.000 0.216 67 A C 2.035 179.573 177.584 -0.076 0.000 1.181 67 A CA 1.561 53.562 52.037 -0.060 0.000 0.620 67 A CB -0.623 18.372 19.000 -0.008 0.000 0.819 67 A HN 1.014 nan 8.150 nan 0.000 0.442 68 L N -1.583 119.588 121.223 -0.086 0.000 2.313 68 L HA 0.279 4.619 4.340 0.000 0.000 0.214 68 L C 0.612 177.442 176.870 -0.067 0.000 1.119 68 L CA 0.598 55.385 54.840 -0.089 0.000 0.809 68 L CB -1.049 41.013 42.059 0.005 0.000 0.933 68 L HN 0.154 nan 8.230 nan 0.000 0.449 69 L N 2.568 123.744 121.223 -0.079 0.000 2.477 69 L HA 0.228 4.568 4.340 0.000 0.000 0.272 69 L C -1.817 175.037 176.870 -0.028 0.000 1.157 69 L CA -1.636 53.176 54.840 -0.046 0.000 0.889 69 L CB -0.255 41.775 42.059 -0.050 0.000 1.158 69 L HN -0.005 nan 8.230 nan 0.000 0.473 70 P HA -0.051 nan 4.420 nan 0.000 0.262 70 P C -0.573 176.726 177.300 -0.002 0.000 1.182 70 P CA 0.033 63.127 63.100 -0.009 0.000 0.761 70 P CB 0.321 32.021 31.700 0.000 0.000 0.795 71 E N 2.625 122.822 120.200 -0.005 0.000 2.585 71 E HA -0.036 4.314 4.350 0.000 0.000 0.252 71 E C 0.392 176.997 176.600 0.008 0.000 0.981 71 E CA -0.012 56.389 56.400 0.000 0.000 0.943 71 E CB -0.108 29.590 29.700 -0.004 0.000 0.923 71 E HN 0.336 nan 8.360 nan 0.000 0.486 72 I N 0.670 121.250 120.570 0.017 0.000 2.634 72 I HA -0.002 4.168 4.170 0.000 0.000 0.284 72 I C 0.615 176.742 176.117 0.016 0.000 1.124 72 I CA -0.494 60.819 61.300 0.022 0.000 1.417 72 I CB 0.487 38.508 38.000 0.035 0.000 1.396 72 I HN 0.258 nan 8.210 nan 0.000 0.571 73 E N 5.391 125.600 120.200 0.014 0.000 2.290 73 E HA 0.642 4.992 4.350 0.000 0.000 0.277 73 E C -0.556 176.050 176.600 0.010 0.000 1.035 73 E CA -0.518 55.887 56.400 0.009 0.000 0.873 73 E CB 1.050 30.755 29.700 0.007 0.000 1.029 73 E HN 0.984 nan 8.360 nan 0.000 0.419 74 A N 2.713 125.537 122.820 0.007 0.000 2.567 74 A HA 0.406 4.726 4.320 0.000 0.000 0.291 74 A C -0.833 176.751 177.584 -0.001 0.000 1.048 74 A CA -0.778 51.262 52.037 0.005 0.000 0.661 74 A CB 0.853 19.860 19.000 0.012 0.000 1.288 74 A HN 0.337 nan 8.150 nan 0.000 0.424 75 V N 1.658 121.567 119.914 -0.007 0.000 2.843 75 V HA 0.077 4.197 4.120 0.000 0.000 0.305 75 V C 1.715 177.803 176.094 -0.010 0.000 1.065 75 V CA 0.934 63.226 62.300 -0.013 0.000 1.116 75 V CB 1.042 32.851 31.823 -0.024 0.000 0.968 75 V HN 1.121 nan 8.190 nan 0.000 0.487 76 E N 3.384 123.577 120.200 -0.010 0.000 1.987 76 E HA -0.102 4.249 4.350 0.000 0.000 0.200 76 E C 1.380 177.975 176.600 -0.010 0.000 0.990 76 E CA 1.017 57.412 56.400 -0.008 0.000 0.859 76 E CB -0.315 29.380 29.700 -0.008 0.000 0.805 76 E HN 0.873 nan 8.360 nan 0.000 0.499 77 G N 0.819 109.611 108.800 -0.013 0.000 2.916 77 G HA2 0.221 4.181 3.960 0.000 0.000 0.280 77 G HA3 0.221 4.181 3.960 0.000 0.000 0.280 77 G C -0.935 173.952 174.900 -0.022 0.000 0.758 77 G CA -0.055 45.037 45.100 -0.013 0.000 1.993 77 G HN 0.287 nan 8.290 nan 0.000 0.564 78 C N 4.703 123.991 119.300 -0.020 0.000 2.832 78 C HA 0.556 5.016 4.460 0.000 0.000 0.383 78 C C -1.379 173.602 174.990 -0.016 0.000 1.046 78 C CA -1.336 57.662 59.018 -0.033 0.000 1.242 78 C CB 1.991 29.704 27.740 -0.046 0.000 1.693 78 C HN 0.460 nan 8.230 nan 0.000 0.497 79 P HA -0.117 nan 4.420 nan 0.000 0.212 79 P C 1.637 178.955 177.300 0.030 0.000 1.180 79 P CA 3.031 66.141 63.100 0.017 0.000 0.906 79 P CB -0.259 31.464 31.700 0.038 0.000 0.782 80 V N -3.030 116.896 119.914 0.019 0.000 2.688 80 V HA -0.125 3.995 4.120 0.000 0.000 0.256 80 V C 0.906 177.035 176.094 0.059 0.000 1.084 80 V CA 1.337 63.676 62.300 0.066 0.000 1.103 80 V CB -2.141 29.718 31.823 0.060 0.000 0.688 80 V HN 0.165 nan 8.190 nan 0.000 0.480 81 S N 0.470 116.182 115.700 0.021 0.000 3.608 81 S HA -0.162 4.308 4.470 0.000 0.000 0.382 81 S C 0.487 175.099 174.600 0.020 0.000 0.945 81 S CA 0.656 58.867 58.200 0.019 0.000 1.256 81 S CB -1.940 61.281 63.200 0.034 0.000 0.913 81 S HN 0.942 nan 8.310 nan 0.000 0.518 82 S N 1.964 117.665 115.700 0.002 0.000 2.572 82 S HA 0.219 4.689 4.470 0.000 0.000 0.279 82 S C -0.794 173.806 174.600 -0.001 0.000 1.341 82 S CA -1.130 57.071 58.200 0.002 0.000 1.043 82 S CB 0.803 63.993 63.200 -0.018 0.000 0.887 82 S HN 0.226 nan 8.310 nan 0.000 0.516 83 P HA -0.085 nan 4.420 nan 0.000 0.211 83 P C 0.184 177.481 177.300 -0.005 0.000 1.179 83 P CA 1.124 64.225 63.100 0.002 0.000 0.910 83 P CB 0.008 31.710 31.700 0.005 0.000 0.785 84 N N -1.446 117.249 118.700 -0.008 0.000 2.466 84 N HA 0.062 4.802 4.740 0.000 0.000 0.294 84 N C 0.844 176.342 175.510 -0.021 0.000 1.129 84 N CA -0.500 52.543 53.050 -0.013 0.000 0.931 84 N CB 0.747 39.227 38.487 -0.011 0.000 1.193 84 N HN -0.242 nan 8.380 nan 0.000 0.500 85 V N 0.939 120.839 119.914 -0.024 0.000 2.594 85 V HA -0.207 3.913 4.120 0.000 0.000 0.253 85 V C 1.560 177.632 176.094 -0.037 0.000 1.069 85 V CA 1.687 63.967 62.300 -0.033 0.000 1.082 85 V CB -1.011 30.794 31.823 -0.029 0.000 0.680 85 V HN 0.642 nan 8.190 nan 0.000 0.469 86 E N -0.163 120.021 120.200 -0.028 0.000 2.333 86 E HA -0.084 4.266 4.350 0.000 0.000 0.198 86 E C 1.683 178.265 176.600 -0.030 0.000 1.007 86 E CA 0.886 57.270 56.400 -0.026 0.000 0.845 86 E CB -0.274 29.415 29.700 -0.018 0.000 0.766 86 E HN 0.554 nan 8.360 nan 0.000 0.507 87 M N 0.345 119.926 119.600 -0.032 0.000 2.475 87 M HA 0.148 4.628 4.480 0.000 0.000 0.261 87 M C -0.425 175.842 176.300 -0.055 0.000 1.177 87 M CA -0.236 55.045 55.300 -0.032 0.000 0.979 87 M CB 0.702 33.292 32.600 -0.017 0.000 1.482 87 M HN -0.072 nan 8.290 nan 0.000 0.484 88 I N 2.164 122.686 120.570 -0.080 0.000 2.416 88 I HA 0.223 4.393 4.170 0.000 0.000 0.288 88 I C -1.928 174.074 176.117 -0.193 0.000 1.051 88 I CA -2.343 58.874 61.300 -0.138 0.000 1.375 88 I CB 0.092 38.012 38.000 -0.134 0.000 1.407 88 I HN -0.080 nan 8.210 nan 0.000 0.516 89 P HA 0.074 nan 4.420 nan 0.000 0.265 89 P C 0.247 177.262 177.300 -0.475 0.000 1.193 89 P CA -0.036 62.811 63.100 -0.422 0.000 0.765 89 P CB 0.650 31.892 31.700 -0.763 0.000 0.823 90 D N 2.414 122.672 120.400 -0.238 0.000 2.127 90 D HA -0.228 4.413 4.640 0.000 0.000 0.190 90 D C 1.675 177.925 176.300 -0.084 0.000 1.000 90 D CA 1.523 55.462 54.000 -0.101 0.000 0.839 90 D CB -0.655 40.162 40.800 0.029 0.000 0.955 90 D HN 0.626 nan 8.370 nan 0.000 0.446 91 W N 1.705 123.024 121.300 0.032 0.000 2.387 91 W HA 0.082 4.742 4.660 0.000 0.000 0.272 91 W C 0.646 177.208 176.519 0.073 0.000 1.224 91 W CA 0.301 57.681 57.345 0.060 0.000 1.210 91 W CB -0.963 28.546 29.460 0.080 0.000 1.125 91 W HN -0.095 nan 8.180 nan 0.000 0.572 92 A N 1.675 124.195 122.820 -0.499 0.000 2.346 92 A HA 0.444 4.764 4.320 0.000 0.000 0.252 92 A C -0.049 177.451 177.584 -0.140 0.000 1.089 92 A CA 0.434 52.227 52.037 -0.407 0.000 0.797 92 A CB 0.257 18.830 19.000 -0.712 0.000 1.047 92 A HN 0.145 nan 8.150 nan 0.000 0.494 93 T N 1.554 116.065 114.554 -0.072 0.000 3.317 93 T HA 0.339 4.689 4.350 0.000 0.000 0.361 93 T C -0.594 174.081 174.700 -0.041 0.000 1.499 93 T CA -0.272 61.808 62.100 -0.033 0.000 1.529 93 T CB 0.091 68.968 68.868 0.014 0.000 0.997 93 T HN 0.403 nan 8.240 nan 0.000 0.624 94 V N 4.186 124.060 119.914 -0.066 0.000 2.470 94 V HA 0.211 4.331 4.120 0.000 0.000 0.276 94 V C 1.250 177.323 176.094 -0.034 0.000 1.040 94 V CA 0.071 62.339 62.300 -0.054 0.000 1.008 94 V CB 0.542 32.325 31.823 -0.068 0.000 0.990 94 V HN 0.743 nan 8.190 nan 0.000 0.477 95 L N 3.064 124.273 121.223 -0.023 0.000 2.187 95 L HA 0.115 4.455 4.340 0.000 0.000 0.197 95 L C 1.367 178.227 176.870 -0.016 0.000 1.090 95 L CA 0.528 55.358 54.840 -0.016 0.000 0.781 95 L CB -0.221 41.832 42.059 -0.010 0.000 0.956 95 L HN 0.554 nan 8.230 nan 0.000 0.463 96 S N 0.956 116.647 115.700 -0.015 0.000 2.700 96 S HA 0.047 4.517 4.470 0.000 0.000 0.321 96 S C 0.852 175.442 174.600 -0.017 0.000 1.161 96 S CA -0.187 58.005 58.200 -0.014 0.000 1.078 96 S CB -0.090 63.103 63.200 -0.011 0.000 1.302 96 S HN 0.390 nan 8.310 nan 0.000 0.540 97 T N 0.198 114.742 114.554 -0.017 0.000 3.667 97 T HA 0.095 4.445 4.350 0.000 0.000 0.240 97 T C 0.091 174.782 174.700 -0.015 0.000 0.919 97 T CA -0.699 61.389 62.100 -0.019 0.000 0.928 97 T CB -0.741 68.115 68.868 -0.020 0.000 1.151 97 T HN 0.248 nan 8.240 nan 0.000 0.644 98 N N 1.706 120.398 118.700 -0.013 0.000 2.437 98 N HA 0.246 4.986 4.740 0.000 0.000 0.243 98 N C -0.579 174.925 175.510 -0.010 0.000 1.041 98 N CA -0.413 52.631 53.050 -0.010 0.000 0.940 98 N CB 1.581 40.063 38.487 -0.008 0.000 1.133 98 N HN 0.205 nan 8.380 nan 0.000 0.506 99 V N 4.858 124.767 119.914 -0.009 0.000 2.387 99 V HA 0.266 4.386 4.120 0.000 0.000 0.260 99 V C 0.923 177.014 176.094 -0.005 0.000 1.054 99 V CA -0.172 62.124 62.300 -0.007 0.000 0.967 99 V CB -0.886 30.933 31.823 -0.007 0.000 1.036 99 V HN 0.499 nan 8.190 nan 0.000 0.481 100 I N 2.599 123.166 120.570 -0.004 0.000 3.516 100 I HA 0.779 4.949 4.170 0.000 0.000 0.307 100 I C -0.487 175.630 176.117 -0.000 0.000 1.157 100 I CA -1.512 59.786 61.300 -0.003 0.000 0.983 100 I CB 1.994 39.992 38.000 -0.003 0.000 1.351 100 I HN 0.175 nan 8.210 nan 0.000 0.484 101 R N 1.927 122.427 120.500 -0.001 0.000 2.532 101 R HA 0.626 4.966 4.340 0.000 0.000 0.295 101 R C -1.231 175.069 176.300 0.000 0.000 0.968 101 R CA -0.658 55.443 56.100 0.001 0.000 0.916 101 R CB 1.704 32.004 30.300 -0.001 0.000 1.124 101 R HN 0.795 nan 8.270 nan 0.000 0.463 102 K N 0.941 121.343 120.400 0.003 0.000 2.562 102 K HA 0.459 4.779 4.320 0.000 0.000 0.267 102 K C -2.962 173.641 176.600 0.004 0.000 0.938 102 K CA -1.830 54.458 56.287 0.002 0.000 0.840 102 K CB 2.419 34.921 32.500 0.004 0.000 1.390 102 K HN 0.197 nan 8.250 nan 0.000 0.428 103 P HA -0.072 nan 4.420 nan 0.000 0.267 103 P C -0.402 176.903 177.300 0.008 0.000 1.201 103 P CA 0.164 63.262 63.100 -0.003 0.000 0.775 103 P CB 0.134 31.828 31.700 -0.010 0.000 0.854 104 T N 4.657 119.216 114.554 0.009 0.000 2.831 104 T HA 0.114 4.464 4.350 0.000 0.000 0.291 104 T C -1.750 172.975 174.700 0.042 0.000 0.981 104 T CA -0.505 61.617 62.100 0.037 0.000 1.174 104 T CB -0.877 68.013 68.868 0.037 0.000 0.929 104 T HN 0.407 nan 8.240 nan 0.000 0.532 105 P HA 0.230 nan 4.420 nan 0.000 0.271 105 P C -1.007 176.337 177.300 0.073 0.000 1.233 105 P CA -0.213 62.921 63.100 0.055 0.000 0.764 105 P CB 0.524 32.261 31.700 0.061 0.000 0.825 106 V N 5.194 125.134 119.914 0.043 0.000 2.447 106 V HA 0.211 4.331 4.120 0.000 0.000 0.292 106 V C 0.175 176.283 176.094 0.022 0.000 1.021 106 V CA -0.667 61.664 62.300 0.051 0.000 0.850 106 V CB 2.158 33.994 31.823 0.021 0.000 1.005 106 V HN 0.270 nan 8.190 nan 0.000 0.426 107 V N 3.565 123.486 119.914 0.011 0.000 2.513 107 V HA 0.515 4.635 4.120 0.000 0.000 0.299 107 V C -0.477 175.639 176.094 0.036 0.000 1.035 107 V CA -0.743 61.558 62.300 0.002 0.000 0.889 107 V CB 2.138 33.941 31.823 -0.033 0.000 0.988 107 V HN 0.770 nan 8.190 nan 0.000 0.440 108 D N 3.956 124.394 120.400 0.064 0.000 2.225 108 D HA 0.261 4.901 4.640 0.000 0.000 0.248 108 D C -0.463 175.874 176.300 0.061 0.000 1.096 108 D CA -0.298 53.786 54.000 0.140 0.000 0.863 108 D CB 2.256 43.158 40.800 0.170 0.000 1.156 108 D HN 0.229 nan 8.370 nan 0.000 0.450 109 L N 5.210 126.450 121.223 0.029 0.000 2.270 109 L HA 0.302 4.642 4.340 0.000 0.000 0.286 109 L C -2.429 174.426 176.870 -0.025 0.000 1.059 109 L CA -1.574 53.253 54.840 -0.020 0.000 0.839 109 L CB 0.812 42.839 42.059 -0.053 0.000 1.221 109 L HN 0.061 nan 8.230 nan 0.000 0.431 110 P HA 0.077 nan 4.420 nan 0.000 0.275 110 P C -0.255 177.031 177.300 -0.023 0.000 1.227 110 P CA -0.557 62.539 63.100 -0.007 0.000 0.781 110 P CB 1.555 33.257 31.700 0.003 0.000 0.906 111 L N 2.303 123.511 121.223 -0.026 0.000 2.453 111 L HA 0.305 4.645 4.340 0.000 0.000 0.272 111 L C 1.369 178.228 176.870 -0.019 0.000 1.182 111 L CA 1.382 56.203 54.840 -0.030 0.000 0.858 111 L CB -0.383 41.659 42.059 -0.029 0.000 1.120 111 L HN 0.847 nan 8.230 nan 0.000 0.474 112 G N 3.014 111.802 108.800 -0.020 0.000 2.218 112 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 112 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 112 G C 0.039 174.936 174.900 -0.004 0.000 0.994 112 G CA -0.015 45.080 45.100 -0.008 0.000 0.637 112 G HN 0.659 nan 8.290 nan 0.000 0.505 113 V N 3.008 122.915 119.914 -0.011 0.000 2.655 113 V HA 0.538 4.659 4.120 0.000 0.000 0.300 113 V C 1.167 177.263 176.094 0.003 0.000 1.044 113 V CA 0.608 62.904 62.300 -0.007 0.000 1.095 113 V CB 1.109 32.925 31.823 -0.012 0.000 0.952 113 V HN 1.304 nan 8.190 nan 0.000 0.485 114 S N 3.797 119.505 115.700 0.013 0.000 2.572 114 S HA 0.133 4.603 4.470 0.000 0.000 0.279 114 S C 1.025 175.650 174.600 0.042 0.000 1.341 114 S CA 0.327 58.548 58.200 0.035 0.000 1.043 114 S CB 0.968 64.183 63.200 0.026 0.000 0.887 114 S HN 0.923 nan 8.310 nan 0.000 0.516 115 E N 1.531 121.785 120.200 0.090 0.000 2.160 115 E HA -0.250 4.100 4.350 0.000 0.000 0.195 115 E C 0.754 177.391 176.600 0.061 0.000 0.991 115 E CA 1.874 58.334 56.400 0.101 0.000 0.810 115 E CB -0.286 29.528 29.700 0.190 0.000 0.742 115 E HN 0.858 nan 8.360 nan 0.000 0.466 116 D N -0.068 120.355 120.400 0.038 0.000 2.087 116 D HA -0.186 4.454 4.640 0.000 0.000 0.192 116 D C 1.929 178.214 176.300 -0.025 0.000 0.993 116 D CA 1.394 55.396 54.000 0.004 0.000 0.828 116 D CB -0.164 40.629 40.800 -0.011 0.000 0.968 116 D HN 0.114 nan 8.370 nan 0.000 0.448 117 R N 0.439 120.926 120.500 -0.021 0.000 2.193 117 R HA -0.041 4.299 4.340 0.000 0.000 0.229 117 R C 2.117 178.408 176.300 -0.016 0.000 1.110 117 R CA 0.341 56.421 56.100 -0.034 0.000 0.988 117 R CB -0.247 30.039 30.300 -0.024 0.000 0.871 117 R HN 0.140 nan 8.270 nan 0.000 0.458 118 V N 0.613 120.533 119.914 0.009 0.000 2.229 118 V HA -0.226 3.894 4.120 0.000 0.000 0.243 118 V C 2.386 178.521 176.094 0.068 0.000 1.042 118 V CA 2.077 64.394 62.300 0.029 0.000 1.000 118 V CB -0.461 31.382 31.823 0.034 0.000 0.637 118 V HN 0.249 nan 8.190 nan 0.000 0.446 119 V N -1.584 118.386 119.914 0.093 0.000 2.379 119 V HA 0.585 4.705 4.120 0.000 0.000 0.243 119 V C 0.919 177.119 176.094 0.177 0.000 1.035 119 V CA 1.194 63.601 62.300 0.179 0.000 1.035 119 V CB -0.658 31.276 31.823 0.186 0.000 0.673 119 V HN 0.763 nan 8.190 nan 0.000 0.457 120 G N -1.083 107.705 108.800 -0.020 0.000 2.386 120 G HA2 0.615 4.575 3.960 0.000 0.000 0.302 120 G HA3 0.615 4.575 3.960 0.000 0.000 0.302 120 G C -0.884 173.721 174.900 -0.491 0.000 1.629 120 G CA -0.252 44.543 45.100 -0.507 0.000 0.917 120 G HN 0.929 nan 8.290 nan 0.000 0.676 121 A N -0.072 122.418 122.820 -0.550 0.000 2.271 121 A HA 0.928 5.248 4.320 0.000 0.000 0.288 121 A C -0.586 176.825 177.584 -0.288 0.000 1.094 121 A CA -0.518 51.339 52.037 -0.300 0.000 0.828 121 A CB 1.571 20.451 19.000 -0.201 0.000 1.091 121 A HN 1.979 nan 8.150 nan 0.000 0.493 122 L N 1.201 122.365 121.223 -0.098 0.000 2.611 122 L HA 0.403 4.743 4.340 0.000 0.000 0.263 122 L C -1.199 175.668 176.870 -0.005 0.000 0.969 122 L CA -0.258 54.576 54.840 -0.011 0.000 0.894 122 L CB 1.695 43.803 42.059 0.082 0.000 1.229 122 L HN 0.794 nan 8.230 nan 0.000 0.416 123 D N 3.341 123.738 120.400 -0.006 0.000 2.255 123 D HA 0.255 4.895 4.640 0.000 0.000 0.249 123 D C 1.557 177.864 176.300 0.011 0.000 1.078 123 D CA -0.344 53.655 54.000 -0.001 0.000 0.896 123 D CB 1.081 41.878 40.800 -0.004 0.000 1.194 123 D HN 0.491 nan 8.370 nan 0.000 0.429 124 I N 0.894 121.469 120.570 0.009 0.000 2.233 124 I HA -0.097 4.073 4.170 0.000 0.000 0.243 124 I C 1.212 177.336 176.117 0.013 0.000 1.093 124 I CA 1.128 62.435 61.300 0.011 0.000 1.380 124 I CB -1.040 36.965 38.000 0.008 0.000 1.067 124 I HN 0.369 nan 8.210 nan 0.000 0.413 125 E N 1.534 121.740 120.200 0.010 0.000 2.077 125 E HA -0.220 4.130 4.350 0.000 0.000 0.193 125 E C 2.341 178.950 176.600 0.015 0.000 0.989 125 E CA 1.266 57.673 56.400 0.011 0.000 0.800 125 E CB -0.509 29.196 29.700 0.008 0.000 0.746 125 E HN 0.573 nan 8.360 nan 0.000 0.452 126 R N 0.681 121.191 120.500 0.017 0.000 2.115 126 R HA -0.061 4.279 4.340 0.000 0.000 0.230 126 R C 2.186 178.505 176.300 0.032 0.000 1.111 126 R CA 1.166 57.280 56.100 0.023 0.000 0.976 126 R CB -0.093 30.220 30.300 0.022 0.000 0.870 126 R HN 0.141 nan 8.270 nan 0.000 0.445 127 A N 1.475 124.313 122.820 0.031 0.000 1.858 127 A HA -0.170 4.150 4.320 0.000 0.000 0.216 127 A C 2.068 179.671 177.584 0.031 0.000 1.190 127 A CA 1.702 53.761 52.037 0.036 0.000 0.617 127 A CB -0.636 18.383 19.000 0.032 0.000 0.827 127 A HN 0.492 nan 8.150 nan 0.000 0.443 128 I N -1.729 118.855 120.570 0.023 0.000 2.454 128 I HA -0.121 4.049 4.170 0.000 0.000 0.254 128 I C 2.027 178.157 176.117 0.021 0.000 1.156 128 I CA 2.022 63.334 61.300 0.020 0.000 1.433 128 I CB -0.802 37.207 38.000 0.015 0.000 1.082 128 I HN 0.068 nan 8.210 nan 0.000 0.432 129 S N 0.283 115.997 115.700 0.023 0.000 2.335 129 S HA 0.090 4.560 4.470 0.000 0.000 0.217 129 S C 0.835 175.453 174.600 0.029 0.000 1.032 129 S CA 1.124 59.338 58.200 0.024 0.000 0.985 129 S CB -0.112 63.102 63.200 0.023 0.000 0.896 129 S HN 0.353 nan 8.310 nan 0.000 0.445 130 K N 0.613 121.036 120.400 0.038 0.000 2.897 130 K HA 0.268 4.588 4.320 0.000 0.000 0.243 130 K C 0.592 177.230 176.600 0.062 0.000 1.189 130 K CA -0.032 56.283 56.287 0.047 0.000 1.032 130 K CB 0.674 33.204 32.500 0.049 0.000 1.302 130 K HN 0.255 nan 8.250 nan 0.000 0.568 131 G N 1.544 110.378 108.800 0.056 0.000 2.503 131 G HA2 -0.323 3.637 3.960 0.000 0.000 0.221 131 G HA3 -0.323 3.637 3.960 0.000 0.000 0.221 131 G C 1.222 176.180 174.900 0.096 0.000 1.131 131 G CA 1.202 46.341 45.100 0.065 0.000 0.756 131 G HN 0.619 nan 8.290 nan 0.000 0.572 132 E N 0.338 120.600 120.200 0.103 0.000 2.012 132 E HA -0.164 4.186 4.350 0.000 0.000 0.197 132 E C 1.400 178.133 176.600 0.221 0.000 1.007 132 E CA 1.050 57.541 56.400 0.152 0.000 0.816 132 E CB -0.045 29.728 29.700 0.123 0.000 0.762 132 E HN 0.155 nan 8.360 nan 0.000 0.451 133 K N 0.007 120.511 120.400 0.173 0.000 2.589 133 K HA 0.117 4.437 4.320 0.000 0.000 0.204 133 K C 0.900 177.600 176.600 0.167 0.000 1.029 133 K CA 0.478 56.880 56.287 0.190 0.000 1.177 133 K CB 0.633 33.207 32.500 0.123 0.000 0.902 133 K HN 0.179 nan 8.250 nan 0.000 0.501 134 A N 0.199 123.115 122.820 0.161 0.000 2.095 134 A HA 0.051 4.371 4.320 0.000 0.000 0.212 134 A C 0.533 178.186 177.584 0.115 0.000 1.162 134 A CA -0.168 51.937 52.037 0.113 0.000 0.753 134 A CB -0.127 18.926 19.000 0.088 0.000 0.840 134 A HN 0.264 nan 8.150 nan 0.000 0.468 135 F N 2.381 122.325 119.950 -0.010 0.000 2.471 135 F HA 0.294 4.821 4.527 0.000 0.000 0.365 135 F C -0.011 175.737 175.800 -0.088 0.000 1.095 135 F CA -0.695 57.220 58.000 -0.141 0.000 1.174 135 F CB 0.525 39.288 39.000 -0.396 0.000 1.105 135 F HN 0.081 nan 8.300 nan 0.000 0.535 136 E N 8.251 128.090 120.200 -0.601 0.000 2.259 136 E HA 0.192 4.542 4.350 0.000 0.000 0.281 136 E C -2.392 173.820 176.600 -0.647 0.000 1.027 136 E CA -2.093 54.067 56.400 -0.400 0.000 0.838 136 E CB 0.739 30.281 29.700 -0.263 0.000 1.066 136 E HN 0.366 nan 8.360 nan 0.000 0.401 137 P HA 0.017 nan 4.420 nan 0.000 0.266 137 P C 0.221 177.450 177.300 -0.119 0.000 1.215 137 P CA 0.056 63.114 63.100 -0.070 0.000 0.763 137 P CB 0.585 32.398 31.700 0.188 0.000 0.806 138 G N 2.709 111.443 108.800 -0.109 0.000 2.588 138 G HA2 0.182 4.142 3.960 0.000 0.000 0.278 138 G HA3 0.182 4.142 3.960 0.000 0.000 0.278 138 G C 1.213 176.125 174.900 0.020 0.000 1.307 138 G CA -0.795 44.278 45.100 -0.045 0.000 1.016 138 G HN 0.395 nan 8.290 nan 0.000 0.503 139 L N -0.764 120.467 121.223 0.012 0.000 2.043 139 L HA -0.141 4.199 4.340 0.000 0.000 0.212 139 L C 2.853 179.732 176.870 0.015 0.000 1.075 139 L CA 0.617 55.460 54.840 0.004 0.000 0.752 139 L CB -0.489 41.561 42.059 -0.015 0.000 0.891 139 L HN 0.300 nan 8.230 nan 0.000 0.432 140 L N -0.086 121.170 121.223 0.056 0.000 2.191 140 L HA -0.159 4.181 4.340 0.000 0.000 0.212 140 L C 2.742 179.765 176.870 0.254 0.000 1.103 140 L CA 1.832 56.727 54.840 0.092 0.000 0.769 140 L CB -1.145 41.053 42.059 0.231 0.000 0.908 140 L HN 0.180 nan 8.230 nan 0.000 0.438 141 A N -0.524 122.458 122.820 0.270 0.000 1.933 141 A HA -0.167 4.154 4.320 0.000 0.000 0.218 141 A C 2.279 179.953 177.584 0.151 0.000 1.175 141 A CA 1.253 53.430 52.037 0.233 0.000 0.628 141 A CB -0.400 18.619 19.000 0.032 0.000 0.814 141 A HN 0.391 nan 8.150 nan 0.000 0.444 142 R N -0.762 119.792 120.500 0.091 0.000 2.335 142 R HA 0.274 4.614 4.340 0.000 0.000 0.223 142 R C 1.034 177.363 176.300 0.048 0.000 0.940 142 R CA 0.484 56.619 56.100 0.058 0.000 1.086 142 R CB -0.023 30.294 30.300 0.029 0.000 1.073 142 R HN 0.441 nan 8.270 nan 0.000 0.504 143 A N 0.452 123.304 122.820 0.054 0.000 2.508 143 A HA 0.062 4.382 4.320 0.000 0.000 0.257 143 A C 0.174 177.854 177.584 0.159 0.000 1.226 143 A CA -0.482 51.551 52.037 -0.006 0.000 0.947 143 A CB 0.050 18.883 19.000 -0.279 0.000 1.079 143 A HN 0.170 nan 8.150 nan 0.000 0.531 144 N N 1.397 120.251 118.700 0.257 0.000 2.458 144 N HA 0.121 4.862 4.740 0.000 0.000 0.258 144 N C 0.367 176.001 175.510 0.206 0.000 1.219 144 N CA 0.428 53.666 53.050 0.313 0.000 0.902 144 N CB -0.084 38.560 38.487 0.261 0.000 1.076 144 N HN 0.309 nan 8.380 nan 0.000 0.455 145 R N 0.314 120.926 120.500 0.186 0.000 3.531 145 R HA -0.162 4.178 4.340 0.000 0.000 0.280 145 R C 0.254 176.640 176.300 0.143 0.000 1.130 145 R CA 0.766 56.941 56.100 0.124 0.000 0.757 145 R CB -2.107 28.248 30.300 0.091 0.000 1.218 145 R HN 0.781 nan 8.270 nan 0.000 0.454 146 G N -1.245 107.666 108.800 0.184 0.000 2.793 146 G HA2 0.549 4.509 3.960 0.000 0.000 0.248 146 G HA3 0.549 4.509 3.960 0.000 0.000 0.248 146 G C -1.769 173.268 174.900 0.227 0.000 1.198 146 G CA -0.656 44.585 45.100 0.235 0.000 0.865 146 G HN 0.039 nan 8.290 nan 0.000 0.534 147 Y N -0.788 119.547 120.300 0.058 0.000 2.409 147 Y HA 0.700 5.250 4.550 0.000 0.000 0.343 147 Y C -0.540 175.345 175.900 -0.025 0.000 0.973 147 Y CA -0.790 57.345 58.100 0.057 0.000 1.064 147 Y CB 2.321 40.806 38.460 0.042 0.000 1.207 147 Y HN 0.411 nan 8.280 nan 0.000 0.452 148 L N 4.678 125.928 121.223 0.045 0.000 2.316 148 L HA 0.450 4.790 4.340 0.000 0.000 0.280 148 L C -1.531 175.397 176.870 0.098 0.000 1.006 148 L CA -0.787 53.996 54.840 -0.095 0.000 0.836 148 L CB 0.320 42.069 42.059 -0.517 0.000 1.221 148 L HN 0.566 nan 8.230 nan 0.000 0.418 149 Y N 5.354 125.651 120.300 -0.004 0.000 2.299 149 Y HA 0.611 5.161 4.550 0.000 0.000 0.326 149 Y C -0.318 175.583 175.900 0.001 0.000 1.164 149 Y CA -0.549 57.563 58.100 0.020 0.000 1.234 149 Y CB 0.853 39.322 38.460 0.015 0.000 1.219 149 Y HN 0.535 nan 8.280 nan 0.000 0.497 150 I N 4.852 125.056 120.570 -0.610 0.000 2.562 150 I HA 0.218 4.388 4.170 0.000 0.000 0.301 150 I C -0.034 175.681 176.117 -0.670 0.000 1.003 150 I CA -0.786 60.243 61.300 -0.452 0.000 1.127 150 I CB 1.786 39.641 38.000 -0.241 0.000 1.304 150 I HN 0.669 nan 8.210 nan 0.000 0.446 151 D N 2.352 122.558 120.400 -0.323 0.000 2.301 151 D HA 0.022 4.662 4.640 0.000 0.000 0.287 151 D C 0.113 176.301 176.300 -0.188 0.000 1.179 151 D CA -0.112 53.760 54.000 -0.212 0.000 1.060 151 D CB 0.569 41.314 40.800 -0.091 0.000 1.135 151 D HN 0.340 nan 8.370 nan 0.000 0.531 152 E N 0.552 120.691 120.200 -0.102 0.000 1.833 152 E HA -0.037 4.313 4.350 0.000 0.000 0.258 152 E C 0.745 177.297 176.600 -0.081 0.000 1.257 152 E CA -0.063 56.289 56.400 -0.080 0.000 1.003 152 E CB -0.148 29.526 29.700 -0.042 0.000 1.068 152 E HN 0.419 nan 8.360 nan 0.000 0.422 153 C N 4.282 123.517 119.300 -0.109 0.000 2.403 153 C HA -0.197 4.263 4.460 0.000 0.000 0.279 153 C C 2.085 177.052 174.990 -0.038 0.000 1.269 153 C CA 1.176 60.149 59.018 -0.075 0.000 1.774 153 C CB -0.723 26.955 27.740 -0.103 0.000 1.993 153 C HN 0.731 nan 8.230 nan 0.000 0.496 154 N N 1.181 119.857 118.700 -0.040 0.000 2.058 154 N HA -0.177 4.563 4.740 0.000 0.000 0.191 154 N C 1.660 177.165 175.510 -0.008 0.000 1.037 154 N CA 1.736 54.778 53.050 -0.014 0.000 0.848 154 N CB -0.882 37.600 38.487 -0.008 0.000 1.021 154 N HN 0.509 nan 8.380 nan 0.000 0.422 155 L N 0.379 121.593 121.223 -0.015 0.000 2.446 155 L HA 0.289 4.629 4.340 0.000 0.000 0.219 155 L C 0.506 177.366 176.870 -0.016 0.000 1.116 155 L CA 0.055 54.889 54.840 -0.010 0.000 0.844 155 L CB -0.483 41.570 42.059 -0.010 0.000 0.970 155 L HN 0.121 nan 8.230 nan 0.000 0.457 156 L N 0.989 122.194 121.223 -0.030 0.000 2.483 156 L HA 0.055 4.395 4.340 0.000 0.000 0.276 156 L C 0.464 177.305 176.870 -0.049 0.000 1.213 156 L CA 0.297 55.109 54.840 -0.046 0.000 0.843 156 L CB 0.038 42.062 42.059 -0.059 0.000 1.107 156 L HN 0.235 nan 8.230 nan 0.000 0.487 157 E N 2.682 122.832 120.200 -0.083 0.000 2.481 157 E HA -0.107 4.243 4.350 0.000 0.000 0.263 157 E C 0.291 176.819 176.600 -0.119 0.000 0.992 157 E CA 0.395 56.734 56.400 -0.101 0.000 0.938 157 E CB 0.486 30.049 29.700 -0.228 0.000 0.933 157 E HN 0.671 nan 8.360 nan 0.000 0.453 158 D N 1.436 121.830 120.400 -0.010 0.000 2.087 158 D HA -0.222 4.418 4.640 0.000 0.000 0.192 158 D C 1.688 177.992 176.300 0.007 0.000 0.993 158 D CA 2.060 56.073 54.000 0.022 0.000 0.828 158 D CB -0.284 40.560 40.800 0.073 0.000 0.968 158 D HN 0.684 nan 8.370 nan 0.000 0.448 159 H N -0.314 118.763 119.070 0.012 0.000 2.489 159 H HA -0.068 4.488 4.556 0.000 0.000 0.295 159 H C 1.605 176.941 175.328 0.013 0.000 1.082 159 H CA 0.898 56.952 56.048 0.010 0.000 1.295 159 H CB -0.093 29.674 29.762 0.009 0.000 1.380 159 H HN 0.140 nan 8.280 nan 0.000 0.548 160 I N 0.758 121.065 120.570 -0.439 0.000 2.235 160 I HA -0.145 4.025 4.170 0.000 0.000 0.241 160 I C 2.397 178.456 176.117 -0.098 0.000 1.085 160 I CA 0.647 61.785 61.300 -0.271 0.000 1.378 160 I CB -0.836 36.979 38.000 -0.309 0.000 1.076 160 I HN 0.294 nan 8.210 nan 0.000 0.415 161 V N 1.529 121.397 119.914 -0.076 0.000 2.287 161 V HA -0.340 3.780 4.120 0.000 0.000 0.248 161 V C 2.348 178.434 176.094 -0.013 0.000 1.053 161 V CA 2.422 64.718 62.300 -0.007 0.000 1.027 161 V CB -0.908 30.935 31.823 0.033 0.000 0.646 161 V HN 0.407 nan 8.190 nan 0.000 0.447 162 D N -0.124 120.266 120.400 -0.017 0.000 2.103 162 D HA -0.242 4.398 4.640 0.000 0.000 0.190 162 D C 2.178 178.464 176.300 -0.023 0.000 0.997 162 D CA 1.951 55.936 54.000 -0.024 0.000 0.833 162 D CB -0.200 40.602 40.800 0.003 0.000 0.961 162 D HN 0.341 nan 8.370 nan 0.000 0.447 163 L N 0.023 121.249 121.223 0.004 0.000 1.990 163 L HA -0.220 4.120 4.340 0.000 0.000 0.213 163 L C 2.397 179.283 176.870 0.027 0.000 1.072 163 L CA 1.374 56.225 54.840 0.019 0.000 0.755 163 L CB -0.333 41.752 42.059 0.044 0.000 0.889 163 L HN 0.258 nan 8.230 nan 0.000 0.432 164 L N -0.768 120.480 121.223 0.042 0.000 2.012 164 L HA -0.294 4.046 4.340 0.000 0.000 0.210 164 L C 2.580 179.486 176.870 0.060 0.000 1.073 164 L CA 1.473 56.374 54.840 0.102 0.000 0.748 164 L CB -0.682 41.428 42.059 0.086 0.000 0.891 164 L HN 0.353 nan 8.230 nan 0.000 0.431 165 L N -0.223 120.973 121.223 -0.045 0.000 1.989 165 L HA -0.287 4.053 4.340 0.000 0.000 0.211 165 L C 2.283 179.075 176.870 -0.130 0.000 1.071 165 L CA 1.866 56.613 54.840 -0.155 0.000 0.749 165 L CB -0.504 41.396 42.059 -0.265 0.000 0.890 165 L HN 0.290 nan 8.230 nan 0.000 0.431 166 D N -0.825 119.515 120.400 -0.099 0.000 2.117 166 D HA -0.154 4.486 4.640 0.000 0.000 0.198 166 D C 2.141 178.371 176.300 -0.116 0.000 0.982 166 D CA 0.845 54.786 54.000 -0.098 0.000 0.828 166 D CB 0.207 40.964 40.800 -0.071 0.000 0.967 166 D HN 0.001 nan 8.370 nan 0.000 0.464 167 V N 0.756 120.610 119.914 -0.100 0.000 2.287 167 V HA -0.271 3.849 4.120 0.000 0.000 0.248 167 V C 2.505 178.387 176.094 -0.354 0.000 1.053 167 V CA 1.900 64.102 62.300 -0.163 0.000 1.027 167 V CB -0.914 30.881 31.823 -0.046 0.000 0.646 167 V HN 0.344 nan 8.190 nan 0.000 0.447 168 A N -0.848 121.762 122.820 -0.350 0.000 1.933 168 A HA -0.254 4.066 4.320 0.000 0.000 0.218 168 A C 2.239 179.647 177.584 -0.294 0.000 1.175 168 A CA 1.897 53.653 52.037 -0.469 0.000 0.628 168 A CB -0.471 18.444 19.000 -0.143 0.000 0.814 168 A HN 0.560 nan 8.150 nan 0.000 0.444 169 Q N 0.942 120.622 119.800 -0.200 0.000 1.941 169 Q HA -0.167 4.173 4.340 0.000 0.000 0.201 169 Q C 2.415 178.328 176.000 -0.145 0.000 0.982 169 Q CA 2.731 58.445 55.803 -0.148 0.000 0.839 169 Q CB -0.548 28.118 28.738 -0.120 0.000 0.904 169 Q HN 0.678 nan 8.270 nan 0.000 0.427 170 S N -1.092 114.523 115.700 -0.142 0.000 2.363 170 S HA -0.004 4.466 4.470 0.000 0.000 0.218 170 S C 1.635 176.146 174.600 -0.148 0.000 1.035 170 S CA 1.721 59.847 58.200 -0.124 0.000 1.043 170 S CB -0.636 62.498 63.200 -0.109 0.000 0.986 170 S HN 0.775 nan 8.310 nan 0.000 0.423 171 G N 0.364 109.045 108.800 -0.199 0.000 2.370 171 G HA2 -0.073 3.887 3.960 0.000 0.000 0.174 171 G HA3 -0.073 3.887 3.960 0.000 0.000 0.174 171 G C -0.261 174.527 174.900 -0.186 0.000 1.002 171 G CA 0.074 45.043 45.100 -0.218 0.000 0.730 171 G HN 0.741 nan 8.290 nan 0.000 0.497 172 E N 0.322 120.421 120.200 -0.168 0.000 2.210 172 E HA 0.462 4.812 4.350 0.000 0.000 0.266 172 E C -0.663 175.824 176.600 -0.190 0.000 0.883 172 E CA -0.888 55.419 56.400 -0.155 0.000 0.761 172 E CB 0.898 30.534 29.700 -0.108 0.000 1.156 172 E HN 0.138 nan 8.360 nan 0.000 0.412 173 N N 4.011 122.534 118.700 -0.294 0.000 2.739 173 N HA 0.086 4.826 4.740 0.000 0.000 0.266 173 N C -1.033 174.328 175.510 -0.248 0.000 1.168 173 N CA -0.275 52.602 53.050 -0.288 0.000 1.055 173 N CB 0.392 38.581 38.487 -0.496 0.000 1.393 173 N HN 0.154 nan 8.380 nan 0.000 0.514 174 V N 3.321 123.149 119.914 -0.142 0.000 2.450 174 V HA -0.010 4.110 4.120 0.000 0.000 0.281 174 V C 0.652 176.691 176.094 -0.091 0.000 1.019 174 V CA 0.078 62.311 62.300 -0.111 0.000 1.062 174 V CB 0.917 32.693 31.823 -0.079 0.000 0.979 174 V HN 0.369 nan 8.190 nan 0.000 0.477 175 V N 4.244 124.080 119.914 -0.131 0.000 2.778 175 V HA 0.209 4.329 4.120 0.000 0.000 0.356 175 V C 0.643 176.656 176.094 -0.135 0.000 1.283 175 V CA -0.352 61.874 62.300 -0.123 0.000 1.247 175 V CB -0.096 31.599 31.823 -0.214 0.000 1.408 175 V HN 0.913 nan 8.190 nan 0.000 0.620 176 E N 2.291 122.433 120.200 -0.097 0.000 1.842 176 E HA 0.279 4.629 4.350 0.000 0.000 0.278 176 E C 0.171 176.738 176.600 -0.054 0.000 1.171 176 E CA 0.045 56.397 56.400 -0.079 0.000 1.127 176 E CB 0.263 29.926 29.700 -0.062 0.000 1.100 176 E HN 0.544 nan 8.360 nan 0.000 0.456 177 R N 0.530 120.998 120.500 -0.054 0.000 2.888 177 R HA 0.183 4.523 4.340 0.000 0.000 0.264 177 R C -0.533 175.751 176.300 -0.027 0.000 1.045 177 R CA -1.037 55.045 56.100 -0.030 0.000 0.962 177 R CB 1.124 31.415 30.300 -0.015 0.000 1.210 177 R HN 0.162 nan 8.270 nan 0.000 0.479 178 D N 0.218 120.609 120.400 -0.015 0.000 2.792 178 D HA -0.221 4.419 4.640 0.000 0.000 0.231 178 D C 0.917 177.209 176.300 -0.014 0.000 1.160 178 D CA 1.781 55.775 54.000 -0.010 0.000 0.697 178 D CB -0.886 39.913 40.800 -0.002 0.000 1.070 178 D HN 0.970 nan 8.370 nan 0.000 0.426 179 G N -1.208 107.581 108.800 -0.019 0.000 2.708 179 G HA2 -0.380 3.580 3.960 0.000 0.000 0.229 179 G HA3 -0.380 3.580 3.960 0.000 0.000 0.229 179 G C 0.423 175.307 174.900 -0.027 0.000 1.236 179 G CA 0.108 45.197 45.100 -0.019 0.000 0.749 179 G HN 0.518 nan 8.290 nan 0.000 0.515 180 L N 2.278 123.481 121.223 -0.034 0.000 2.638 180 L HA 0.363 4.704 4.340 0.000 0.000 0.273 180 L C 1.207 178.025 176.870 -0.086 0.000 1.147 180 L CA 0.380 55.188 54.840 -0.052 0.000 0.941 180 L CB 1.146 43.170 42.059 -0.058 0.000 1.251 180 L HN 0.267 nan 8.230 nan 0.000 0.479 181 S N 5.124 120.782 115.700 -0.071 0.000 4.175 181 S HA 0.195 4.665 4.470 0.000 0.000 0.193 181 S C 0.438 174.966 174.600 -0.120 0.000 1.373 181 S CA -0.783 57.369 58.200 -0.080 0.000 0.908 181 S CB -0.685 62.489 63.200 -0.044 0.000 1.547 181 S HN 0.282 nan 8.310 nan 0.000 0.440 182 I N 5.299 125.727 120.570 -0.237 0.000 2.529 182 I HA 0.376 4.546 4.170 0.000 0.000 0.284 182 I C 0.761 176.688 176.117 -0.316 0.000 1.082 182 I CA 0.195 61.237 61.300 -0.430 0.000 1.406 182 I CB 0.302 37.722 38.000 -0.965 0.000 1.405 182 I HN 0.613 nan 8.210 nan 0.000 0.548 183 R N 4.899 125.314 120.500 -0.142 0.000 2.716 183 R HA 0.746 5.086 4.340 0.000 0.000 0.271 183 R C -1.783 174.705 176.300 0.314 0.000 1.028 183 R CA -0.879 55.213 56.100 -0.013 0.000 0.883 183 R CB 2.469 32.758 30.300 -0.018 0.000 1.250 183 R HN 0.789 nan 8.270 nan 0.000 0.465 184 H N -2.599 116.588 119.070 0.195 0.000 3.020 184 H HA 0.424 4.980 4.556 0.000 0.000 0.303 184 H C -3.249 172.176 175.328 0.161 0.000 1.332 184 H CA -1.567 54.640 56.048 0.265 0.000 1.282 184 H CB 1.153 31.240 29.762 0.542 0.000 1.928 184 H HN 0.456 nan 8.280 nan 0.000 0.519 185 P HA 0.310 nan 4.420 nan 0.000 0.266 185 P C -0.398 177.012 177.300 0.183 0.000 1.193 185 P CA 0.792 63.968 63.100 0.126 0.000 0.770 185 P CB 0.659 32.434 31.700 0.124 0.000 0.836 186 A N 2.287 125.128 122.820 0.035 0.000 3.214 186 A HA 0.243 4.563 4.320 0.000 0.000 0.203 186 A C 0.154 177.558 177.584 -0.301 0.000 0.960 186 A CA -0.342 51.721 52.037 0.043 0.000 1.113 186 A CB -0.208 18.795 19.000 0.006 0.000 1.280 186 A HN 0.355 nan 8.150 nan 0.000 0.573 187 R N 1.357 121.785 120.500 -0.121 0.000 2.609 187 R HA 0.510 4.850 4.340 0.000 0.000 0.271 187 R C -0.727 175.525 176.300 -0.080 0.000 1.403 187 R CA 0.053 56.048 56.100 -0.174 0.000 1.138 187 R CB -1.002 29.258 30.300 -0.067 0.000 1.142 187 R HN 0.518 nan 8.270 nan 0.000 0.559 188 F N 0.200 120.118 119.950 -0.054 0.000 2.629 188 F HA 0.627 5.154 4.527 0.000 0.000 0.316 188 F C -1.085 174.609 175.800 -0.175 0.000 1.081 188 F CA -1.757 56.182 58.000 -0.102 0.000 0.954 188 F CB 0.842 39.819 39.000 -0.039 0.000 1.337 188 F HN -0.169 nan 8.300 nan 0.000 0.474 189 V N 2.963 122.868 119.914 -0.015 0.000 2.383 189 V HA 0.339 4.459 4.120 0.000 0.000 0.275 189 V C -0.453 175.691 176.094 0.085 0.000 1.036 189 V CA -0.505 61.693 62.300 -0.170 0.000 0.889 189 V CB 1.100 32.469 31.823 -0.756 0.000 0.985 189 V HN 0.723 nan 8.190 nan 0.000 0.459 190 L N 7.027 128.356 121.223 0.176 0.000 2.265 190 L HA 0.480 4.820 4.340 0.000 0.000 0.288 190 L C -0.204 176.804 176.870 0.230 0.000 1.058 190 L CA 0.383 55.359 54.840 0.227 0.000 0.809 190 L CB 1.403 43.596 42.059 0.223 0.000 1.179 190 L HN 0.461 nan 8.230 nan 0.000 0.429 191 V N 5.458 125.507 119.914 0.226 0.000 2.293 191 V HA 0.477 4.597 4.120 0.000 0.000 0.275 191 V C 0.794 176.927 176.094 0.065 0.000 1.021 191 V CA -0.535 61.894 62.300 0.216 0.000 0.815 191 V CB 0.856 32.885 31.823 0.343 0.000 1.025 191 V HN 0.893 nan 8.190 nan 0.000 0.448 192 G N 2.867 111.669 108.800 0.004 0.000 2.349 192 G HA2 0.432 4.392 3.960 0.000 0.000 0.281 192 G HA3 0.432 4.392 3.960 0.000 0.000 0.281 192 G C 0.027 174.692 174.900 -0.391 0.000 1.182 192 G CA 0.060 44.989 45.100 -0.284 0.000 0.899 192 G HN 0.636 nan 8.290 nan 0.000 0.455 193 S N 0.981 116.451 115.700 -0.384 0.000 2.768 193 S HA 0.967 5.437 4.470 0.000 0.000 0.300 193 S C 0.348 174.807 174.600 -0.234 0.000 1.122 193 S CA 0.399 58.421 58.200 -0.297 0.000 0.995 193 S CB 1.403 64.371 63.200 -0.387 0.000 1.195 193 S HN 1.994 nan 8.310 nan 0.000 0.547 194 G N 1.268 109.989 108.800 -0.131 0.000 2.339 194 G HA2 0.119 4.079 3.960 0.000 0.000 0.381 194 G HA3 0.119 4.079 3.960 0.000 0.000 0.381 194 G C -1.163 173.724 174.900 -0.023 0.000 1.400 194 G CA -0.449 44.603 45.100 -0.081 0.000 1.002 194 G HN 1.102 nan 8.290 nan 0.000 0.633 195 N N 0.430 119.130 118.700 0.001 0.000 2.326 195 N HA 0.502 5.242 4.740 0.000 0.000 0.239 195 N C -1.122 174.428 175.510 0.066 0.000 1.301 195 N CA -0.340 52.727 53.050 0.028 0.000 0.909 195 N CB 0.500 38.998 38.487 0.019 0.000 1.156 195 N HN 0.233 nan 8.380 nan 0.000 0.462 196 P HA -0.153 nan 4.420 nan 0.000 0.215 196 P C -0.373 176.982 177.300 0.092 0.000 1.163 196 P CA 1.721 64.881 63.100 0.100 0.000 0.894 196 P CB 0.108 31.828 31.700 0.033 0.000 0.791 197 E N -2.758 117.469 120.200 0.044 0.000 2.537 197 E HA 0.052 4.402 4.350 0.000 0.000 0.301 197 E C -0.153 176.457 176.600 0.018 0.000 0.990 197 E CA -0.138 56.281 56.400 0.032 0.000 0.828 197 E CB 1.352 31.052 29.700 0.001 0.000 1.243 197 E HN -0.238 nan 8.360 nan 0.000 0.414 198 E N 1.860 122.071 120.200 0.019 0.000 2.042 198 E HA 0.242 4.592 4.350 0.000 0.000 0.189 198 E C 0.205 176.810 176.600 0.008 0.000 0.974 198 E CA 1.312 57.719 56.400 0.012 0.000 0.806 198 E CB 0.233 29.941 29.700 0.012 0.000 0.769 198 E HN 0.568 nan 8.360 nan 0.000 0.451 199 G N 0.267 109.072 108.800 0.010 0.000 2.110 199 G HA2 0.108 4.068 3.960 0.000 0.000 0.218 199 G HA3 0.108 4.068 3.960 0.000 0.000 0.218 199 G C -1.326 173.580 174.900 0.009 0.000 2.460 199 G CA -0.287 44.816 45.100 0.006 0.000 0.838 199 G HN 0.126 nan 8.290 nan 0.000 0.534 200 D N 0.534 120.939 120.400 0.008 0.000 2.689 200 D HA -0.158 4.482 4.640 0.000 0.000 0.237 200 D C 1.083 177.393 176.300 0.018 0.000 1.148 200 D CA 0.949 54.955 54.000 0.011 0.000 0.656 200 D CB -0.456 40.349 40.800 0.008 0.000 1.050 200 D HN 0.503 nan 8.370 nan 0.000 0.426 201 L N 0.106 121.343 121.223 0.024 0.000 2.474 201 L HA 0.063 4.403 4.340 0.000 0.000 0.259 201 L C 1.601 178.491 176.870 0.034 0.000 1.232 201 L CA -0.240 54.619 54.840 0.030 0.000 0.821 201 L CB 0.255 42.337 42.059 0.037 0.000 1.108 201 L HN 0.089 nan 8.230 nan 0.000 0.495 202 R N 0.857 121.379 120.500 0.037 0.000 2.561 202 R HA -0.030 4.310 4.340 0.000 0.000 0.347 202 R C -2.184 174.144 176.300 0.045 0.000 0.916 202 R CA -0.990 55.133 56.100 0.038 0.000 1.063 202 R CB -0.551 29.773 30.300 0.040 0.000 0.916 202 R HN 0.345 nan 8.270 nan 0.000 0.410 203 P HA -0.186 nan 4.420 nan 0.000 0.218 203 P C 0.826 178.141 177.300 0.025 0.000 1.148 203 P CA 1.045 64.162 63.100 0.029 0.000 0.822 203 P CB 0.180 31.887 31.700 0.011 0.000 0.784 204 Q N -0.840 118.970 119.800 0.016 0.000 2.248 204 Q HA -0.161 4.179 4.340 0.000 0.000 0.208 204 Q C 2.002 178.020 176.000 0.030 0.000 0.984 204 Q CA 1.246 57.047 55.803 -0.002 0.000 0.875 204 Q CB -1.070 27.665 28.738 -0.004 0.000 0.910 204 Q HN 0.297 nan 8.270 nan 0.000 0.433 205 L N -0.676 120.611 121.223 0.106 0.000 2.017 205 L HA -0.203 4.137 4.340 0.000 0.000 0.208 205 L C 2.079 179.138 176.870 0.315 0.000 1.073 205 L CA 1.071 56.075 54.840 0.274 0.000 0.745 205 L CB -0.583 41.640 42.059 0.273 0.000 0.894 205 L HN 0.273 nan 8.230 nan 0.000 0.432 206 L N -0.502 120.827 121.223 0.175 0.000 2.079 206 L HA -0.262 4.078 4.340 0.000 0.000 0.210 206 L C 2.414 179.330 176.870 0.078 0.000 1.081 206 L CA 1.379 56.308 54.840 0.149 0.000 0.752 206 L CB -0.686 41.439 42.059 0.111 0.000 0.896 206 L HN 0.442 nan 8.230 nan 0.000 0.433 207 D N 0.527 120.914 120.400 -0.022 0.000 2.075 207 D HA -0.175 4.465 4.640 0.000 0.000 0.196 207 D C 2.226 178.469 176.300 -0.096 0.000 0.985 207 D CA 1.251 55.156 54.000 -0.158 0.000 0.834 207 D CB 0.159 40.794 40.800 -0.275 0.000 0.987 207 D HN 0.248 nan 8.370 nan 0.000 0.452 208 R N -0.688 119.751 120.500 -0.102 0.000 2.152 208 R HA -0.072 4.268 4.340 0.000 0.000 0.232 208 R C 0.912 177.080 176.300 -0.220 0.000 1.117 208 R CA 0.496 56.487 56.100 -0.182 0.000 0.981 208 R CB -0.253 29.879 30.300 -0.280 0.000 0.870 208 R HN 0.185 nan 8.270 nan 0.000 0.451 209 F N 0.805 120.734 119.950 -0.035 0.000 2.626 209 F HA 0.181 4.708 4.527 0.000 0.000 0.353 209 F C 1.685 177.476 175.800 -0.016 0.000 1.230 209 F CA -0.649 57.331 58.000 -0.034 0.000 1.298 209 F CB 0.660 39.620 39.000 -0.066 0.000 1.670 209 F HN 0.084 nan 8.300 nan 0.000 0.633 210 G N 1.883 110.755 108.800 0.121 0.000 2.507 210 G HA2 -0.223 3.737 3.960 0.000 0.000 0.221 210 G HA3 -0.223 3.737 3.960 0.000 0.000 0.221 210 G C 0.923 175.893 174.900 0.117 0.000 1.119 210 G CA 0.391 45.555 45.100 0.106 0.000 0.751 210 G HN 0.433 nan 8.290 nan 0.000 0.574 211 L N 2.483 123.783 121.223 0.129 0.000 2.475 211 L HA 0.236 4.576 4.340 0.000 0.000 0.253 211 L C 0.157 177.068 176.870 0.067 0.000 1.137 211 L CA -0.530 54.373 54.840 0.105 0.000 1.058 211 L CB 0.975 43.096 42.059 0.104 0.000 1.382 211 L HN 0.118 nan 8.230 nan 0.000 0.416 212 S N 1.019 116.763 115.700 0.074 0.000 3.530 212 S HA 0.394 4.864 4.470 0.000 0.000 0.279 212 S C 0.198 174.867 174.600 0.115 0.000 1.280 212 S CA -0.787 57.421 58.200 0.013 0.000 0.946 212 S CB 0.071 63.380 63.200 0.181 0.000 1.501 212 S HN 0.311 nan 8.310 nan 0.000 0.498 213 V N 0.285 120.208 119.914 0.015 0.000 3.302 213 V HA 0.737 4.857 4.120 0.000 0.000 0.304 213 V C 0.112 176.282 176.094 0.126 0.000 1.209 213 V CA -0.876 61.490 62.300 0.111 0.000 1.032 213 V CB 1.354 33.227 31.823 0.083 0.000 1.219 213 V HN 0.685 nan 8.190 nan 0.000 0.469 214 E N -1.274 119.014 120.200 0.146 0.000 2.780 214 E HA 0.694 5.044 4.350 0.000 0.000 0.152 214 E C -1.861 174.792 176.600 0.087 0.000 0.820 214 E CA -0.602 55.886 56.400 0.147 0.000 0.902 214 E CB 2.354 32.176 29.700 0.204 0.000 2.035 214 E HN 0.514 nan 8.360 nan 0.000 0.384 215 V N 2.482 122.442 119.914 0.077 0.000 2.629 215 V HA 0.262 4.382 4.120 0.000 0.000 0.263 215 V C -0.617 175.504 176.094 0.045 0.000 0.959 215 V CA -0.476 61.853 62.300 0.048 0.000 0.869 215 V CB 0.973 32.817 31.823 0.035 0.000 1.060 215 V HN 0.474 nan 8.190 nan 0.000 0.474 216 L N 3.847 125.099 121.223 0.047 0.000 2.562 216 L HA 0.200 4.540 4.340 0.000 0.000 0.271 216 L C 0.690 177.585 176.870 0.042 0.000 1.167 216 L CA 0.490 55.357 54.840 0.045 0.000 0.917 216 L CB 0.788 42.878 42.059 0.051 0.000 1.187 216 L HN 0.739 nan 8.230 nan 0.000 0.482 217 S N 3.481 119.202 115.700 0.035 0.000 2.488 217 S HA 0.474 4.944 4.470 0.000 0.000 0.310 217 S C -2.316 172.305 174.600 0.034 0.000 1.093 217 S CA -1.609 56.611 58.200 0.034 0.000 1.129 217 S CB 0.807 64.021 63.200 0.023 0.000 0.989 217 S HN 0.336 nan 8.310 nan 0.000 0.479 218 P HA 0.222 nan 4.420 nan 0.000 0.262 218 P C 0.713 178.030 177.300 0.030 0.000 1.199 218 P CA -0.428 62.694 63.100 0.037 0.000 0.763 218 P CB 0.557 32.285 31.700 0.047 0.000 0.790 219 R N 1.667 122.180 120.500 0.020 0.000 2.080 219 R HA 0.058 4.398 4.340 0.000 0.000 0.222 219 R C 0.172 176.481 176.300 0.015 0.000 1.107 219 R CA 0.837 56.947 56.100 0.016 0.000 0.980 219 R CB -0.573 29.734 30.300 0.012 0.000 0.879 219 R HN 0.571 nan 8.270 nan 0.000 0.439 220 D N -0.066 120.340 120.400 0.011 0.000 2.369 220 D HA -0.003 4.637 4.640 0.000 0.000 0.241 220 D C 1.697 178.002 176.300 0.009 0.000 1.271 220 D CA 0.092 54.096 54.000 0.006 0.000 0.942 220 D CB 0.764 41.564 40.800 0.000 0.000 1.129 220 D HN -0.159 nan 8.370 nan 0.000 0.476 221 V N -1.299 118.617 119.914 0.003 0.000 2.271 221 V HA -0.223 3.897 4.120 0.000 0.000 0.221 221 V C 1.718 177.811 176.094 -0.002 0.000 0.991 221 V CA 1.521 63.823 62.300 0.004 0.000 1.008 221 V CB -1.047 30.774 31.823 -0.003 0.000 0.653 221 V HN 0.895 nan 8.190 nan 0.000 0.473 222 E N -0.557 119.630 120.200 -0.022 0.000 3.533 222 E HA -0.446 3.904 4.350 0.000 0.000 0.457 222 E C 1.698 178.271 176.600 -0.045 0.000 1.598 222 E CA 2.815 59.185 56.400 -0.050 0.000 1.248 222 E CB -1.774 27.890 29.700 -0.060 0.000 1.278 222 E HN 0.726 nan 8.360 nan 0.000 0.395 223 T N 1.121 115.662 114.554 -0.021 0.000 2.788 223 T HA -0.118 4.232 4.350 0.000 0.000 0.268 223 T C 1.757 176.512 174.700 0.091 0.000 1.044 223 T CA 1.739 63.870 62.100 0.051 0.000 1.139 223 T CB -0.360 68.616 68.868 0.180 0.000 0.867 223 T HN 0.283 nan 8.240 nan 0.000 0.454 224 R N 0.598 121.141 120.500 0.071 0.000 2.134 224 R HA -0.131 4.209 4.340 0.000 0.000 0.248 224 R C 2.434 178.773 176.300 0.064 0.000 1.143 224 R CA 1.533 57.676 56.100 0.072 0.000 0.957 224 R CB -1.118 29.212 30.300 0.050 0.000 0.867 224 R HN 0.287 nan 8.270 nan 0.000 0.441 225 V N 0.897 120.834 119.914 0.039 0.000 2.358 225 V HA -0.215 3.905 4.120 0.000 0.000 0.246 225 V C 2.257 178.374 176.094 0.039 0.000 1.047 225 V CA 2.028 64.346 62.300 0.030 0.000 1.035 225 V CB -0.516 31.313 31.823 0.009 0.000 0.658 225 V HN 0.276 nan 8.190 nan 0.000 0.452 226 E N 0.591 120.815 120.200 0.039 0.000 2.085 226 E HA -0.190 4.160 4.350 0.000 0.000 0.194 226 E C 2.015 178.668 176.600 0.088 0.000 0.994 226 E CA 1.741 58.175 56.400 0.056 0.000 0.801 226 E CB -0.401 29.333 29.700 0.057 0.000 0.743 226 E HN 0.376 nan 8.360 nan 0.000 0.453 227 V N 0.855 120.835 119.914 0.110 0.000 2.233 227 V HA -0.308 3.812 4.120 0.000 0.000 0.247 227 V C 2.424 178.555 176.094 0.062 0.000 1.050 227 V CA 2.170 64.526 62.300 0.093 0.000 1.010 227 V CB -0.613 31.303 31.823 0.154 0.000 0.637 227 V HN 0.330 nan 8.190 nan 0.000 0.444 228 I N -0.193 120.423 120.570 0.076 0.000 2.151 228 I HA -0.306 3.864 4.170 0.000 0.000 0.243 228 I C 2.763 178.912 176.117 0.054 0.000 1.080 228 I CA 1.960 63.300 61.300 0.067 0.000 1.339 228 I CB -0.510 37.525 38.000 0.059 0.000 1.039 228 I HN 0.258 nan 8.210 nan 0.000 0.409 229 R N 1.704 122.232 120.500 0.048 0.000 2.073 229 R HA -0.110 4.230 4.340 0.000 0.000 0.234 229 R C 2.201 178.533 176.300 0.054 0.000 1.134 229 R CA 1.679 57.806 56.100 0.044 0.000 0.952 229 R CB -0.449 29.871 30.300 0.034 0.000 0.850 229 R HN 0.281 nan 8.270 nan 0.000 0.433 230 R N -0.579 119.952 120.500 0.051 0.000 2.276 230 R HA 0.031 4.371 4.340 0.000 0.000 0.203 230 R C 1.986 178.361 176.300 0.125 0.000 1.017 230 R CA 0.818 56.954 56.100 0.061 0.000 1.010 230 R CB -0.087 30.231 30.300 0.030 0.000 0.900 230 R HN 0.031 nan 8.270 nan 0.000 0.469 231 R N 1.268 121.813 120.500 0.074 0.000 2.090 231 R HA -0.047 4.293 4.340 0.000 0.000 0.219 231 R C 1.485 177.841 176.300 0.094 0.000 1.100 231 R CA 1.666 57.804 56.100 0.064 0.000 0.991 231 R CB -0.455 29.839 30.300 -0.010 0.000 0.893 231 R HN 0.121 nan 8.270 nan 0.000 0.443 232 D N -1.265 119.182 120.400 0.079 0.000 2.088 232 D HA -0.122 4.518 4.640 0.000 0.000 0.196 232 D C 1.294 177.646 176.300 0.087 0.000 0.983 232 D CA 2.576 56.615 54.000 0.066 0.000 0.846 232 D CB -0.179 40.653 40.800 0.053 0.000 0.992 232 D HN 0.233 nan 8.370 nan 0.000 0.448 233 T N -1.499 113.110 114.554 0.093 0.000 2.777 233 T HA -0.169 4.181 4.350 0.000 0.000 0.266 233 T C 0.201 175.005 174.700 0.174 0.000 1.040 233 T CA 1.091 63.250 62.100 0.098 0.000 1.141 233 T CB -0.533 68.374 68.868 0.066 0.000 0.868 233 T HN 0.369 nan 8.240 nan 0.000 0.444 234 Y N 2.329 122.635 120.300 0.011 0.000 2.903 234 Y HA -0.214 4.336 4.550 0.000 0.000 0.119 234 Y C 0.182 176.092 175.900 0.018 0.000 1.882 234 Y CA -0.578 57.530 58.100 0.014 0.000 1.019 234 Y CB -1.416 37.038 38.460 -0.010 0.000 1.646 234 Y HN 0.242 nan 8.280 nan 0.000 0.329 235 D N 2.452 122.788 120.400 -0.107 0.000 2.368 235 D HA 0.404 5.044 4.640 0.000 0.000 0.240 235 D C 0.929 177.115 176.300 -0.189 0.000 1.169 235 D CA 0.866 54.814 54.000 -0.086 0.000 0.906 235 D CB 1.576 42.355 40.800 -0.034 0.000 1.187 235 D HN 0.583 nan 8.370 nan 0.000 0.435 236 A N 1.995 124.753 122.820 -0.103 0.000 2.115 236 A HA 0.005 4.325 4.320 0.000 0.000 0.211 236 A C 0.713 178.232 177.584 -0.108 0.000 1.169 236 A CA 0.030 51.995 52.037 -0.119 0.000 0.787 236 A CB 0.150 19.119 19.000 -0.051 0.000 0.858 236 A HN 0.560 nan 8.150 nan 0.000 0.474 237 D N 0.726 121.093 120.400 -0.055 0.000 2.389 237 D HA 0.169 4.809 4.640 0.000 0.000 0.263 237 D C -1.658 174.644 176.300 0.004 0.000 1.255 237 D CA -1.590 52.399 54.000 -0.018 0.000 0.914 237 D CB 0.947 41.752 40.800 0.009 0.000 1.116 237 D HN 0.053 nan 8.370 nan 0.000 0.502 238 P HA -0.157 nan 4.420 nan 0.000 0.218 238 P C 1.175 178.550 177.300 0.126 0.000 1.148 238 P CA 1.067 64.182 63.100 0.024 0.000 0.822 238 P CB 0.211 31.906 31.700 -0.007 0.000 0.784 239 K N 0.093 120.543 120.400 0.083 0.000 1.984 239 K HA -0.101 4.219 4.320 0.000 0.000 0.209 239 K C 2.013 178.675 176.600 0.103 0.000 1.046 239 K CA 1.581 57.918 56.287 0.084 0.000 0.934 239 K CB -0.727 31.804 32.500 0.051 0.000 0.717 239 K HN -0.051 nan 8.250 nan 0.000 0.438 240 A N 0.527 123.401 122.820 0.090 0.000 2.076 240 A HA -0.156 4.164 4.320 0.000 0.000 0.220 240 A C 1.905 179.568 177.584 0.131 0.000 1.160 240 A CA 1.098 53.186 52.037 0.085 0.000 0.653 240 A CB -0.781 18.254 19.000 0.058 0.000 0.801 240 A HN 0.547 nan 8.150 nan 0.000 0.455 241 F N -0.121 119.821 119.950 -0.014 0.000 2.216 241 F HA -0.039 4.488 4.527 0.000 0.000 0.300 241 F C 1.598 177.426 175.800 0.046 0.000 1.085 241 F CA 1.578 59.561 58.000 -0.027 0.000 1.326 241 F CB 0.047 39.000 39.000 -0.078 0.000 1.027 241 F HN 0.156 nan 8.300 nan 0.000 0.497 242 L N -1.557 119.724 121.223 0.097 0.000 2.609 242 L HA 0.091 4.431 4.340 0.000 0.000 0.230 242 L C 2.000 178.942 176.870 0.120 0.000 1.064 242 L CA 0.080 54.961 54.840 0.068 0.000 0.873 242 L CB -0.457 41.670 42.059 0.113 0.000 1.139 242 L HN -0.087 nan 8.230 nan 0.000 0.490 243 E N 1.160 121.415 120.200 0.093 0.000 2.072 243 E HA -0.331 4.019 4.350 0.000 0.000 0.218 243 E C 1.795 178.416 176.600 0.036 0.000 1.051 243 E CA 2.321 58.757 56.400 0.060 0.000 0.880 243 E CB -0.083 29.641 29.700 0.041 0.000 0.783 243 E HN 0.385 nan 8.360 nan 0.000 0.473 244 E N -0.407 119.795 120.200 0.004 0.000 2.209 244 E HA -0.186 4.164 4.350 0.000 0.000 0.196 244 E C 1.574 178.057 176.600 -0.194 0.000 0.993 244 E CA 1.083 57.415 56.400 -0.115 0.000 0.819 244 E CB -0.269 29.318 29.700 -0.188 0.000 0.745 244 E HN 0.435 nan 8.360 nan 0.000 0.477 245 W N 0.371 121.617 121.300 -0.089 0.000 2.770 245 W HA 0.048 4.708 4.660 0.000 0.000 0.256 245 W C 1.840 178.324 176.519 -0.059 0.000 1.291 245 W CA -0.156 57.133 57.345 -0.094 0.000 1.396 245 W CB 0.236 29.605 29.460 -0.151 0.000 1.114 245 W HN -0.079 nan 8.180 nan 0.000 0.637 246 R N 0.101 120.687 120.500 0.143 0.000 2.103 246 R HA -0.165 4.175 4.340 0.000 0.000 0.242 246 R C -0.570 175.767 176.300 0.062 0.000 1.142 246 R CA 1.382 57.540 56.100 0.097 0.000 0.960 246 R CB -2.538 27.803 30.300 0.067 0.000 0.858 246 R HN 0.182 nan 8.270 nan 0.000 0.439 247 P HA -0.119 nan 4.420 nan 0.000 0.215 247 P C 0.984 178.293 177.300 0.014 0.000 1.153 247 P CA 1.325 64.425 63.100 0.001 0.000 0.853 247 P CB -0.080 31.596 31.700 -0.040 0.000 0.788 248 K N -0.663 119.751 120.400 0.023 0.000 2.281 248 K HA -0.162 4.158 4.320 0.000 0.000 0.203 248 K C 1.345 177.992 176.600 0.078 0.000 1.046 248 K CA 1.350 57.667 56.287 0.050 0.000 0.938 248 K CB -0.559 31.998 32.500 0.095 0.000 0.737 248 K HN 0.167 nan 8.250 nan 0.000 0.458 249 D N 0.441 120.893 120.400 0.086 0.000 2.221 249 D HA -0.149 4.491 4.640 0.000 0.000 0.204 249 D C 1.726 178.063 176.300 0.061 0.000 0.982 249 D CA 0.978 55.027 54.000 0.081 0.000 0.857 249 D CB 0.070 40.920 40.800 0.082 0.000 0.934 249 D HN 0.081 nan 8.370 nan 0.000 0.475 250 M N 0.287 119.915 119.600 0.047 0.000 2.099 250 M HA -0.088 4.392 4.480 0.000 0.000 0.262 250 M C 1.488 177.810 176.300 0.037 0.000 1.067 250 M CA 1.406 56.728 55.300 0.037 0.000 1.124 250 M CB -1.023 31.593 32.600 0.025 0.000 1.353 250 M HN -0.012 nan 8.290 nan 0.000 0.410 251 D N 0.799 121.220 120.400 0.035 0.000 2.104 251 D HA -0.116 4.524 4.640 0.000 0.000 0.194 251 D C 2.064 178.391 176.300 0.044 0.000 0.994 251 D CA 1.264 55.284 54.000 0.034 0.000 0.830 251 D CB -0.266 40.552 40.800 0.030 0.000 0.959 251 D HN 0.326 nan 8.370 nan 0.000 0.452 252 I N 0.348 120.951 120.570 0.056 0.000 2.208 252 I HA -0.270 3.900 4.170 0.000 0.000 0.245 252 I C 2.531 178.684 176.117 0.060 0.000 1.097 252 I CA 1.001 62.339 61.300 0.063 0.000 1.363 252 I CB -0.330 37.715 38.000 0.074 0.000 1.051 252 I HN -0.041 nan 8.210 nan 0.000 0.413 253 R N 1.392 121.926 120.500 0.057 0.000 2.091 253 R HA -0.237 4.103 4.340 0.000 0.000 0.238 253 R C 2.244 178.573 176.300 0.048 0.000 1.136 253 R CA 2.061 58.193 56.100 0.054 0.000 0.959 253 R CB -0.456 29.873 30.300 0.049 0.000 0.856 253 R HN 0.464 nan 8.270 nan 0.000 0.437 254 N N 0.158 118.883 118.700 0.042 0.000 2.104 254 N HA -0.279 4.461 4.740 0.000 0.000 0.190 254 N C 1.863 177.398 175.510 0.041 0.000 1.024 254 N CA 1.595 54.667 53.050 0.037 0.000 0.853 254 N CB -0.082 38.423 38.487 0.031 0.000 1.008 254 N HN 0.429 nan 8.380 nan 0.000 0.424 255 Q N 0.622 120.450 119.800 0.046 0.000 2.030 255 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 255 Q C 2.263 178.298 176.000 0.058 0.000 0.986 255 Q CA 1.680 57.513 55.803 0.051 0.000 0.843 255 Q CB -0.075 28.698 28.738 0.058 0.000 0.904 255 Q HN 0.512 nan 8.270 nan 0.000 0.420 256 I N 0.673 121.281 120.570 0.062 0.000 2.286 256 I HA -0.302 3.868 4.170 0.000 0.000 0.248 256 I C 2.330 178.482 176.117 0.059 0.000 1.115 256 I CA 0.791 62.131 61.300 0.066 0.000 1.392 256 I CB -0.300 37.741 38.000 0.068 0.000 1.065 256 I HN 0.262 nan 8.210 nan 0.000 0.418 257 L N 0.222 121.476 121.223 0.050 0.000 2.017 257 L HA -0.200 4.140 4.340 0.000 0.000 0.208 257 L C 2.708 179.604 176.870 0.042 0.000 1.073 257 L CA 1.289 56.155 54.840 0.044 0.000 0.745 257 L CB -0.696 41.385 42.059 0.037 0.000 0.894 257 L HN 0.231 nan 8.230 nan 0.000 0.432 258 E N 0.202 120.427 120.200 0.041 0.000 2.130 258 E HA -0.245 4.105 4.350 0.000 0.000 0.196 258 E C 2.163 178.789 176.600 0.043 0.000 0.998 258 E CA 1.470 57.892 56.400 0.038 0.000 0.806 258 E CB -0.092 29.629 29.700 0.035 0.000 0.738 258 E HN 0.503 nan 8.360 nan 0.000 0.459 259 A N 1.231 124.083 122.820 0.053 0.000 1.841 259 A HA -0.153 4.167 4.320 0.000 0.000 0.214 259 A C 2.163 179.786 177.584 0.064 0.000 1.195 259 A CA 1.348 53.422 52.037 0.062 0.000 0.611 259 A CB -0.470 18.575 19.000 0.076 0.000 0.835 259 A HN 0.129 nan 8.150 nan 0.000 0.443 260 R N -0.511 120.027 120.500 0.063 0.000 2.159 260 R HA -0.118 4.222 4.340 0.000 0.000 0.237 260 R C 2.078 178.408 176.300 0.049 0.000 1.131 260 R CA 1.109 57.245 56.100 0.061 0.000 0.982 260 R CB -0.249 30.084 30.300 0.056 0.000 0.868 260 R HN 0.546 nan 8.270 nan 0.000 0.453 261 E N 1.050 121.275 120.200 0.042 0.000 2.160 261 E HA -0.174 4.176 4.350 0.000 0.000 0.195 261 E C 1.284 177.905 176.600 0.034 0.000 0.991 261 E CA 1.374 57.794 56.400 0.034 0.000 0.810 261 E CB 0.210 29.928 29.700 0.030 0.000 0.742 261 E HN 0.321 nan 8.360 nan 0.000 0.466 262 R N -1.067 119.458 120.500 0.041 0.000 2.446 262 R HA 0.261 4.601 4.340 0.000 0.000 0.254 262 R C 2.363 178.697 176.300 0.056 0.000 0.918 262 R CA -0.224 55.901 56.100 0.041 0.000 1.069 262 R CB 0.355 30.676 30.300 0.036 0.000 1.194 262 R HN 0.071 nan 8.270 nan 0.000 0.534 263 L N 1.349 122.615 121.223 0.072 0.000 1.970 263 L HA -0.144 4.196 4.340 0.000 0.000 0.212 263 L C -0.727 176.214 176.870 0.118 0.000 1.071 263 L CA 1.884 56.788 54.840 0.106 0.000 0.751 263 L CB -1.119 41.020 42.059 0.133 0.000 0.889 263 L HN 0.038 nan 8.230 nan 0.000 0.432 264 P HA -0.147 nan 4.420 nan 0.000 0.222 264 P C 1.164 178.484 177.300 0.032 0.000 1.147 264 P CA 1.270 64.389 63.100 0.032 0.000 0.790 264 P CB 0.058 31.753 31.700 -0.009 0.000 0.780 265 K N -0.908 119.515 120.400 0.039 0.000 2.031 265 K HA -0.035 4.285 4.320 0.000 0.000 0.205 265 K C 1.864 178.490 176.600 0.043 0.000 1.049 265 K CA 1.126 57.433 56.287 0.032 0.000 0.939 265 K CB -0.707 31.809 32.500 0.028 0.000 0.717 265 K HN -0.006 nan 8.250 nan 0.000 0.438 266 V N 1.552 121.500 119.914 0.057 0.000 2.231 266 V HA -0.118 4.002 4.120 0.000 0.000 0.240 266 V C 0.844 176.989 176.094 0.085 0.000 1.039 266 V CA 1.295 63.631 62.300 0.060 0.000 0.998 266 V CB -0.165 31.692 31.823 0.058 0.000 0.639 266 V HN 0.237 nan 8.190 nan 0.000 0.451 267 E N 1.607 121.889 120.200 0.136 0.000 1.852 267 E HA 0.372 4.722 4.350 0.000 0.000 0.276 267 E C 0.071 176.813 176.600 0.237 0.000 1.163 267 E CA -0.055 56.484 56.400 0.231 0.000 1.117 267 E CB 0.259 30.157 29.700 0.329 0.000 1.124 267 E HN 0.477 nan 8.360 nan 0.000 0.458 268 A N 4.049 126.937 122.820 0.114 0.000 2.520 268 A HA 0.257 4.577 4.320 0.000 0.000 0.245 268 A C -2.085 175.494 177.584 -0.008 0.000 1.072 268 A CA -0.956 51.100 52.037 0.032 0.000 0.761 268 A CB -0.064 18.950 19.000 0.024 0.000 1.004 268 A HN 0.169 nan 8.150 nan 0.000 0.499 269 P HA 0.059 nan 4.420 nan 0.000 0.269 269 P C 0.277 177.535 177.300 -0.069 0.000 1.217 269 P CA 0.149 63.124 63.100 -0.208 0.000 0.783 269 P CB 0.283 31.839 31.700 -0.241 0.000 0.898 270 N N -2.126 116.549 118.700 -0.041 0.000 2.878 270 N HA -0.113 4.627 4.740 0.000 0.000 0.247 270 N C -0.393 175.137 175.510 0.033 0.000 1.021 270 N CA 1.430 54.480 53.050 -0.000 0.000 0.873 270 N CB -1.335 37.147 38.487 -0.009 0.000 1.128 270 N HN 0.482 nan 8.380 nan 0.000 0.571 271 T N -1.106 113.486 114.554 0.062 0.000 2.693 271 T HA 0.724 5.074 4.350 0.000 0.000 0.304 271 T C -0.293 174.494 174.700 0.146 0.000 1.471 271 T CA 0.618 62.768 62.100 0.084 0.000 0.993 271 T CB 1.809 70.714 68.868 0.062 0.000 1.554 271 T HN 0.937 nan 8.240 nan 0.000 0.496 272 A N -0.200 122.690 122.820 0.118 0.000 6.215 272 A HA -0.117 4.203 4.320 0.000 0.000 0.239 272 A C 1.208 178.847 177.584 0.091 0.000 2.274 272 A CA 0.658 52.767 52.037 0.119 0.000 0.700 272 A CB -1.844 17.271 19.000 0.192 0.000 0.946 272 A HN 0.930 nan 8.150 nan 0.000 0.354 273 L N -1.716 119.506 121.223 -0.001 0.000 2.012 273 L HA -0.238 4.102 4.340 0.000 0.000 0.210 273 L C 2.470 179.306 176.870 -0.056 0.000 1.073 273 L CA 2.552 57.341 54.840 -0.085 0.000 0.748 273 L CB -0.816 41.123 42.059 -0.200 0.000 0.891 273 L HN 0.823 nan 8.230 nan 0.000 0.431 274 Y N 0.758 121.064 120.300 0.010 0.000 1.967 274 Y HA -0.403 4.147 4.550 0.000 0.000 0.260 274 Y C 2.447 178.347 175.900 -0.001 0.000 1.181 274 Y CA 1.934 60.036 58.100 0.003 0.000 1.097 274 Y CB -1.052 37.411 38.460 0.004 0.000 0.934 274 Y HN 0.218 nan 8.280 nan 0.000 0.492 275 D N -1.107 119.415 120.400 0.202 0.000 2.149 275 D HA -0.215 4.425 4.640 0.000 0.000 0.198 275 D C 2.233 178.570 176.300 0.062 0.000 0.990 275 D CA 1.514 55.575 54.000 0.102 0.000 0.839 275 D CB -0.681 40.169 40.800 0.083 0.000 0.948 275 D HN 0.419 nan 8.370 nan 0.000 0.460 276 C N 0.742 120.075 119.300 0.054 0.000 2.413 276 C HA -0.131 4.329 4.460 0.000 0.000 0.277 276 C C 2.853 177.851 174.990 0.013 0.000 1.228 276 C CA 1.546 60.581 59.018 0.028 0.000 1.731 276 C CB -1.142 26.609 27.740 0.019 0.000 2.042 276 C HN 0.359 nan 8.230 nan 0.000 0.468 277 A N 0.242 123.066 122.820 0.007 0.000 1.898 277 A HA 0.148 4.468 4.320 0.000 0.000 0.216 277 A C 2.497 180.081 177.584 -0.000 0.000 1.181 277 A CA 2.226 54.259 52.037 -0.007 0.000 0.620 277 A CB -1.234 17.751 19.000 -0.025 0.000 0.819 277 A HN 0.918 nan 8.150 nan 0.000 0.442 278 A N 0.013 122.844 122.820 0.018 0.000 1.917 278 A HA -0.133 4.187 4.320 0.000 0.000 0.219 278 A C 2.171 179.758 177.584 0.005 0.000 1.182 278 A CA 1.636 53.682 52.037 0.016 0.000 0.633 278 A CB -0.713 18.307 19.000 0.034 0.000 0.819 278 A HN 0.495 nan 8.150 nan 0.000 0.448 279 L N -0.778 120.449 121.223 0.007 0.000 2.013 279 L HA -0.315 4.025 4.340 0.000 0.000 0.212 279 L C 2.836 179.700 176.870 -0.011 0.000 1.073 279 L CA 1.777 56.617 54.840 -0.001 0.000 0.753 279 L CB -0.913 41.146 42.059 0.001 0.000 0.890 279 L HN 0.527 nan 8.230 nan 0.000 0.432 280 C N -0.016 119.276 119.300 -0.013 0.000 2.436 280 C HA -0.147 4.313 4.460 0.000 0.000 0.277 280 C C 2.710 177.688 174.990 -0.020 0.000 1.241 280 C CA 0.456 59.462 59.018 -0.020 0.000 1.721 280 C CB -0.711 27.018 27.740 -0.019 0.000 2.043 280 C HN 0.432 nan 8.230 nan 0.000 0.472 281 I N 1.635 122.194 120.570 -0.019 0.000 2.361 281 I HA -0.178 3.992 4.170 0.000 0.000 0.251 281 I C 2.495 178.599 176.117 -0.021 0.000 1.133 281 I CA 1.564 62.851 61.300 -0.022 0.000 1.413 281 I CB -0.494 37.491 38.000 -0.025 0.000 1.073 281 I HN 0.288 nan 8.210 nan 0.000 0.424 282 A N 0.393 123.202 122.820 -0.017 0.000 2.238 282 A HA 0.291 4.611 4.320 0.000 0.000 0.208 282 A C 0.944 178.518 177.584 -0.017 0.000 1.177 282 A CA 0.397 52.424 52.037 -0.016 0.000 0.804 282 A CB -0.204 18.789 19.000 -0.012 0.000 0.823 282 A HN 0.283 nan 8.150 nan 0.000 0.482 283 L N -2.669 118.542 121.223 -0.019 0.000 2.256 283 L HA 0.562 4.902 4.340 0.000 0.000 0.261 283 L C 0.887 177.744 176.870 -0.022 0.000 1.022 283 L CA -1.007 53.821 54.840 -0.021 0.000 0.828 283 L CB 1.406 43.451 42.059 -0.023 0.000 1.374 283 L HN 0.130 nan 8.230 nan 0.000 0.436 284 G N 0.359 109.146 108.800 -0.022 0.000 2.852 284 G HA2 0.367 4.327 3.960 0.000 0.000 0.280 284 G HA3 0.367 4.327 3.960 0.000 0.000 0.280 284 G C -0.234 174.653 174.900 -0.022 0.000 0.731 284 G CA 0.361 45.448 45.100 -0.021 0.000 2.037 284 G HN 0.326 nan 8.290 nan 0.000 0.560 285 S N 0.719 116.407 115.700 -0.021 0.000 2.627 285 S HA 0.266 4.736 4.470 0.000 0.000 0.268 285 S C 0.064 174.655 174.600 -0.015 0.000 1.130 285 S CA -0.506 57.682 58.200 -0.020 0.000 0.819 285 S CB 0.697 63.881 63.200 -0.027 0.000 1.100 285 S HN 0.321 nan 8.310 nan 0.000 0.465 286 D N 0.752 121.148 120.400 -0.007 0.000 2.096 286 D HA 0.476 5.116 4.640 0.000 0.000 0.214 286 D C 1.156 177.457 176.300 0.001 0.000 0.974 286 D CA 1.714 55.716 54.000 0.003 0.000 0.890 286 D CB -0.228 40.586 40.800 0.023 0.000 1.016 286 D HN 0.904 nan 8.370 nan 0.000 0.447 287 G N -2.273 106.532 108.800 0.009 0.000 2.367 287 G HA2 0.254 4.214 3.960 0.000 0.000 0.272 287 G HA3 0.254 4.214 3.960 0.000 0.000 0.272 287 G C -0.280 174.628 174.900 0.013 0.000 1.271 287 G CA -0.305 44.796 45.100 0.002 0.000 0.893 287 G HN 0.335 nan 8.290 nan 0.000 0.485 288 L N -1.057 120.169 121.223 0.005 0.000 3.445 288 L HA -0.338 4.003 4.340 0.000 0.000 0.054 288 L C 2.444 179.327 176.870 0.021 0.000 4.411 288 L CA 3.707 58.555 54.840 0.012 0.000 0.544 288 L CB -1.094 40.978 42.059 0.021 0.000 3.531 288 L HN 0.959 nan 8.230 nan 0.000 0.693 289 R N -0.135 120.386 120.500 0.035 0.000 2.139 289 R HA -0.070 4.270 4.340 0.000 0.000 0.243 289 R C 1.972 178.286 176.300 0.023 0.000 1.145 289 R CA 2.078 58.200 56.100 0.038 0.000 0.976 289 R CB -1.095 29.236 30.300 0.051 0.000 0.866 289 R HN 0.779 nan 8.270 nan 0.000 0.449 290 G N -0.405 108.399 108.800 0.007 0.000 2.394 290 G HA2 -0.216 3.744 3.960 0.000 0.000 0.214 290 G HA3 -0.216 3.744 3.960 0.000 0.000 0.214 290 G C 1.168 176.062 174.900 -0.010 0.000 1.176 290 G CA 0.624 45.716 45.100 -0.014 0.000 0.786 290 G HN 0.423 nan 8.290 nan 0.000 0.533 291 E N 0.115 120.313 120.200 -0.004 0.000 2.097 291 E HA -0.101 4.249 4.350 0.000 0.000 0.196 291 E C 2.483 179.087 176.600 0.006 0.000 1.000 291 E CA 0.613 57.012 56.400 -0.002 0.000 0.804 291 E CB -0.158 29.540 29.700 -0.004 0.000 0.740 291 E HN 0.177 nan 8.360 nan 0.000 0.454 292 L N 0.847 122.078 121.223 0.013 0.000 2.083 292 L HA -0.156 4.184 4.340 0.000 0.000 0.209 292 L C 2.284 179.168 176.870 0.023 0.000 1.083 292 L CA 1.753 56.605 54.840 0.019 0.000 0.752 292 L CB -1.392 40.682 42.059 0.025 0.000 0.899 292 L HN 0.250 nan 8.230 nan 0.000 0.433 293 T N -0.008 114.560 114.554 0.024 0.000 2.777 293 T HA -0.165 4.185 4.350 0.000 0.000 0.266 293 T C 2.012 176.729 174.700 0.027 0.000 1.040 293 T CA 0.899 63.020 62.100 0.034 0.000 1.141 293 T CB -0.210 68.683 68.868 0.043 0.000 0.868 293 T HN 0.211 nan 8.240 nan 0.000 0.444 294 L N 0.626 121.857 121.223 0.013 0.000 1.994 294 L HA -0.070 4.270 4.340 0.000 0.000 0.208 294 L C 2.400 179.283 176.870 0.022 0.000 1.071 294 L CA 1.321 56.169 54.840 0.014 0.000 0.745 294 L CB -0.399 41.662 42.059 0.004 0.000 0.892 294 L HN 0.182 nan 8.230 nan 0.000 0.431 295 L N 0.183 121.418 121.223 0.019 0.000 2.013 295 L HA -0.278 4.062 4.340 0.000 0.000 0.212 295 L C 2.714 179.597 176.870 0.021 0.000 1.073 295 L CA 1.872 56.723 54.840 0.019 0.000 0.753 295 L CB -0.559 41.509 42.059 0.014 0.000 0.890 295 L HN 0.192 nan 8.230 nan 0.000 0.432 296 R N -1.061 119.453 120.500 0.023 0.000 2.080 296 R HA -0.137 4.203 4.340 0.000 0.000 0.236 296 R C 2.251 178.566 176.300 0.026 0.000 1.137 296 R CA 1.782 57.896 56.100 0.023 0.000 0.943 296 R CB -0.718 29.597 30.300 0.025 0.000 0.846 296 R HN 0.401 nan 8.270 nan 0.000 0.431 297 S N 0.788 116.508 115.700 0.033 0.000 2.368 297 S HA -0.160 4.310 4.470 0.000 0.000 0.225 297 S C 2.118 176.743 174.600 0.042 0.000 1.030 297 S CA 1.251 59.474 58.200 0.038 0.000 0.999 297 S CB -0.268 62.959 63.200 0.045 0.000 0.844 297 S HN 0.493 nan 8.310 nan 0.000 0.459 298 A N 1.834 124.681 122.820 0.044 0.000 1.902 298 A HA -0.138 4.183 4.320 0.000 0.000 0.217 298 A C 2.104 179.708 177.584 0.033 0.000 1.181 298 A CA 1.713 53.785 52.037 0.057 0.000 0.623 298 A CB -0.569 18.465 19.000 0.057 0.000 0.818 298 A HN 0.447 nan 8.150 nan 0.000 0.443 299 R N -0.453 120.058 120.500 0.018 0.000 2.081 299 R HA -0.082 4.258 4.340 0.000 0.000 0.235 299 R C 2.312 178.612 176.300 -0.000 0.000 1.131 299 R CA 1.432 57.533 56.100 0.001 0.000 0.960 299 R CB -0.416 29.887 30.300 0.004 0.000 0.856 299 R HN 0.433 nan 8.270 nan 0.000 0.436 300 A N 1.124 123.951 122.820 0.012 0.000 1.902 300 A HA -0.179 4.141 4.320 0.000 0.000 0.217 300 A C 2.033 179.627 177.584 0.017 0.000 1.181 300 A CA 1.327 53.373 52.037 0.014 0.000 0.623 300 A CB -0.646 18.366 19.000 0.020 0.000 0.818 300 A HN 0.389 nan 8.150 nan 0.000 0.443 301 L N -0.188 121.055 121.223 0.033 0.000 2.017 301 L HA -0.062 4.278 4.340 0.000 0.000 0.208 301 L C 2.714 179.597 176.870 0.021 0.000 1.073 301 L CA 2.257 57.132 54.840 0.058 0.000 0.745 301 L CB -0.889 41.241 42.059 0.118 0.000 0.894 301 L HN 0.352 nan 8.230 nan 0.000 0.432 302 A N -0.432 122.361 122.820 -0.046 0.000 1.948 302 A HA -0.202 4.118 4.320 0.000 0.000 0.220 302 A C 2.463 179.993 177.584 -0.089 0.000 1.177 302 A CA 2.084 54.023 52.037 -0.163 0.000 0.636 302 A CB -1.242 17.654 19.000 -0.174 0.000 0.815 302 A HN 0.613 nan 8.150 nan 0.000 0.449 303 A N -0.256 122.538 122.820 -0.042 0.000 1.908 303 A HA -0.074 4.246 4.320 0.000 0.000 0.218 303 A C 2.176 179.751 177.584 -0.014 0.000 1.181 303 A CA 1.590 53.612 52.037 -0.025 0.000 0.627 303 A CB -0.605 18.389 19.000 -0.011 0.000 0.818 303 A HN 0.500 nan 8.150 nan 0.000 0.445 304 L N -0.639 120.583 121.223 -0.002 0.000 2.056 304 L HA -0.140 4.200 4.340 0.000 0.000 0.207 304 L C 2.455 179.332 176.870 0.012 0.000 1.078 304 L CA 1.175 56.020 54.840 0.010 0.000 0.749 304 L CB -0.626 41.447 42.059 0.023 0.000 0.901 304 L HN 0.350 nan 8.230 nan 0.000 0.433 305 E N 0.258 120.464 120.200 0.010 0.000 2.268 305 E HA -0.117 4.233 4.350 0.000 0.000 0.195 305 E C 1.716 178.310 176.600 -0.009 0.000 0.995 305 E CA 0.965 57.376 56.400 0.019 0.000 0.836 305 E CB -0.092 29.619 29.700 0.018 0.000 0.763 305 E HN 0.581 nan 8.360 nan 0.000 0.491 306 G N 1.025 109.808 108.800 -0.027 0.000 2.179 306 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 306 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 306 G C 0.491 175.366 174.900 -0.041 0.000 0.977 306 G CA 0.299 45.385 45.100 -0.025 0.000 0.641 306 G HN 0.514 nan 8.290 nan 0.000 0.533 307 A N 0.737 123.509 122.820 -0.081 0.000 2.410 307 A HA 0.638 4.958 4.320 0.000 0.000 0.292 307 A C 1.570 179.101 177.584 -0.088 0.000 1.232 307 A CA 1.285 53.261 52.037 -0.102 0.000 0.893 307 A CB 0.066 18.940 19.000 -0.209 0.000 1.131 307 A HN 0.694 nan 8.150 nan 0.000 0.530 308 T N 2.069 116.593 114.554 -0.050 0.000 2.720 308 T HA -0.025 4.325 4.350 0.000 0.000 0.268 308 T C 1.084 175.762 174.700 -0.037 0.000 1.037 308 T CA 1.792 63.871 62.100 -0.035 0.000 1.144 308 T CB -0.125 68.732 68.868 -0.019 0.000 0.864 308 T HN 0.924 nan 8.240 nan 0.000 0.444 309 A N 1.736 124.533 122.820 -0.039 0.000 2.249 309 A HA 0.555 4.875 4.320 0.000 0.000 0.314 309 A C -0.004 177.549 177.584 -0.053 0.000 1.290 309 A CA -0.632 51.389 52.037 -0.027 0.000 0.893 309 A CB 0.587 19.583 19.000 -0.006 0.000 1.165 309 A HN 0.201 nan 8.150 nan 0.000 0.530 310 V N 4.087 123.974 119.914 -0.044 0.000 2.359 310 V HA 0.244 4.364 4.120 0.000 0.000 0.248 310 V C 1.397 177.496 176.094 0.008 0.000 1.091 310 V CA 0.343 62.609 62.300 -0.055 0.000 1.103 310 V CB -0.614 31.196 31.823 -0.022 0.000 1.176 310 V HN 0.973 nan 8.190 nan 0.000 0.488 311 G N 3.466 112.282 108.800 0.028 0.000 2.594 311 G HA2 0.149 4.109 3.960 0.000 0.000 0.243 311 G HA3 0.149 4.109 3.960 0.000 0.000 0.243 311 G C 0.887 175.860 174.900 0.121 0.000 1.229 311 G CA -0.365 44.789 45.100 0.091 0.000 0.843 311 G HN 0.684 nan 8.290 nan 0.000 0.578 312 R N 0.284 120.836 120.500 0.086 0.000 2.117 312 R HA -0.169 4.172 4.340 0.000 0.000 0.243 312 R C 2.214 178.555 176.300 0.068 0.000 1.143 312 R CA 2.207 58.348 56.100 0.069 0.000 0.968 312 R CB -0.335 29.993 30.300 0.047 0.000 0.863 312 R HN 0.806 nan 8.270 nan 0.000 0.444 313 D N -0.488 119.955 120.400 0.071 0.000 2.116 313 D HA -0.236 4.404 4.640 0.000 0.000 0.193 313 D C 1.475 177.756 176.300 -0.031 0.000 0.998 313 D CA 1.827 55.832 54.000 0.008 0.000 0.836 313 D CB -0.854 39.936 40.800 -0.016 0.000 0.951 313 D HN 0.448 nan 8.370 nan 0.000 0.449 314 H N 0.151 119.227 119.070 0.010 0.000 2.395 314 H HA 0.164 4.720 4.556 0.000 0.000 0.299 314 H C 2.339 177.674 175.328 0.010 0.000 1.070 314 H CA 0.868 56.922 56.048 0.010 0.000 1.356 314 H CB -0.185 29.584 29.762 0.012 0.000 1.401 314 H HN 0.101 nan 8.280 nan 0.000 0.524 315 L N 0.311 121.610 121.223 0.128 0.000 2.017 315 L HA -0.200 4.140 4.340 0.000 0.000 0.208 315 L C 2.121 179.015 176.870 0.040 0.000 1.073 315 L CA 1.515 56.399 54.840 0.073 0.000 0.745 315 L CB -0.309 41.786 42.059 0.061 0.000 0.894 315 L HN 0.239 nan 8.230 nan 0.000 0.432 316 K N -0.453 119.963 120.400 0.026 0.000 2.097 316 K HA -0.181 4.139 4.320 0.000 0.000 0.205 316 K C 2.224 178.820 176.600 -0.006 0.000 1.050 316 K CA 0.849 57.139 56.287 0.005 0.000 0.938 316 K CB -0.112 32.386 32.500 -0.002 0.000 0.718 316 K HN 0.014 nan 8.250 nan 0.000 0.442 317 R N 1.450 121.941 120.500 -0.015 0.000 2.083 317 R HA -0.141 4.199 4.340 0.000 0.000 0.237 317 R C 2.095 178.393 176.300 -0.003 0.000 1.137 317 R CA 1.921 58.004 56.100 -0.028 0.000 0.951 317 R CB -0.718 29.538 30.300 -0.073 0.000 0.851 317 R HN 0.209 nan 8.270 nan 0.000 0.434 318 V N -1.924 118.000 119.914 0.018 0.000 2.667 318 V HA 0.122 4.242 4.120 0.000 0.000 0.252 318 V C 2.155 178.256 176.094 0.012 0.000 1.065 318 V CA 1.388 63.704 62.300 0.025 0.000 1.083 318 V CB -1.072 30.776 31.823 0.042 0.000 0.692 318 V HN 0.320 nan 8.190 nan 0.000 0.468 319 A N 1.347 124.168 122.820 0.003 0.000 1.978 319 A HA -0.173 4.147 4.320 0.000 0.000 0.220 319 A C 2.290 179.859 177.584 -0.025 0.000 1.170 319 A CA 2.519 54.547 52.037 -0.015 0.000 0.636 319 A CB -1.426 17.567 19.000 -0.012 0.000 0.810 319 A HN 0.602 nan 8.150 nan 0.000 0.448 320 T N -0.443 114.104 114.554 -0.013 0.000 2.996 320 T HA -0.086 4.264 4.350 0.000 0.000 0.271 320 T C 1.554 176.252 174.700 -0.003 0.000 1.126 320 T CA 1.742 63.835 62.100 -0.011 0.000 1.103 320 T CB -0.252 68.612 68.868 -0.006 0.000 0.870 320 T HN 0.558 nan 8.240 nan 0.000 0.528 321 M N -0.368 119.234 119.600 0.005 0.000 2.817 321 M HA 0.371 4.851 4.480 0.000 0.000 0.228 321 M C 2.767 179.081 176.300 0.024 0.000 1.644 321 M CA 0.469 55.796 55.300 0.045 0.000 1.177 321 M CB -0.123 32.519 32.600 0.069 0.000 1.302 321 M HN 0.162 nan 8.290 nan 0.000 0.565 322 A N 1.146 123.961 122.820 -0.009 0.000 1.917 322 A HA -0.122 4.198 4.320 0.000 0.000 0.219 322 A C 2.026 179.381 177.584 -0.383 0.000 1.182 322 A CA 1.658 53.647 52.037 -0.081 0.000 0.633 322 A CB -0.895 18.098 19.000 -0.011 0.000 0.819 322 A HN 0.431 nan 8.150 nan 0.000 0.448 323 L N -1.283 119.791 121.223 -0.248 0.000 2.145 323 L HA -0.058 4.282 4.340 0.000 0.000 0.201 323 L C 2.797 179.507 176.870 -0.266 0.000 1.075 323 L CA 0.983 55.678 54.840 -0.242 0.000 0.773 323 L CB -0.648 41.341 42.059 -0.117 0.000 0.936 323 L HN 0.300 nan 8.230 nan 0.000 0.451 324 S N -0.003 115.593 115.700 -0.174 0.000 2.393 324 S HA -0.274 4.196 4.470 0.000 0.000 0.234 324 S C 1.466 176.027 174.600 -0.065 0.000 1.064 324 S CA 2.140 60.286 58.200 -0.089 0.000 1.088 324 S CB -0.754 62.430 63.200 -0.026 0.000 0.939 324 S HN 0.691 nan 8.310 nan 0.000 0.448 325 H N 1.038 120.107 119.070 -0.002 0.000 2.682 325 H HA 0.423 4.979 4.556 0.000 0.000 0.293 325 H C 0.738 176.063 175.328 -0.004 0.000 1.080 325 H CA 0.374 56.420 56.048 -0.003 0.000 1.189 325 H CB -0.521 29.240 29.762 -0.002 0.000 1.311 325 H HN 0.573 nan 8.280 nan 0.000 0.599 326 R N -1.362 119.105 120.500 -0.055 0.000 2.401 326 R HA 0.214 4.554 4.340 0.000 0.000 0.152 326 R C -1.359 174.912 176.300 -0.049 0.000 0.549 326 R CA -0.332 55.754 56.100 -0.023 0.000 0.764 326 R CB -0.675 29.608 30.300 -0.028 0.000 1.258 326 R HN 0.283 nan 8.270 nan 0.000 0.520 327 L N 1.078 122.267 121.223 -0.056 0.000 2.482 327 L HA 0.600 4.940 4.340 0.000 0.000 0.263 327 L C -1.022 175.829 176.870 -0.031 0.000 0.957 327 L CA -1.072 53.740 54.840 -0.046 0.000 0.836 327 L CB 2.101 44.123 42.059 -0.063 0.000 1.324 327 L HN 0.158 nan 8.230 nan 0.000 0.406 328 R N 4.108 124.594 120.500 -0.023 0.000 2.387 328 R HA 0.600 4.940 4.340 0.000 0.000 0.321 328 R C -0.127 176.162 176.300 -0.018 0.000 1.174 328 R CA 0.338 56.428 56.100 -0.017 0.000 1.002 328 R CB 0.022 30.313 30.300 -0.015 0.000 1.028 328 R HN 0.732 nan 8.270 nan 0.000 0.482 342 A N 3.911 126.723 122.820 -0.013 0.000 3.339 342 A HA 0.815 5.135 4.320 0.000 0.000 0.219 342 A C 0.341 177.919 177.584 -0.011 0.000 0.974 342 A CA 0.452 52.483 52.037 -0.011 0.000 1.050 342 A CB 0.311 19.305 19.000 -0.011 0.000 1.271 342 A HN 1.723 nan 8.150 nan 0.000 0.565 343 R N -0.641 119.852 120.500 -0.011 0.000 4.031 343 R HA -0.326 4.014 4.340 0.000 0.000 0.308 343 R C 1.401 177.694 176.300 -0.011 0.000 0.242 343 R CA 2.809 58.903 56.100 -0.010 0.000 1.038 343 R CB -1.809 28.485 30.300 -0.009 0.000 1.023 343 R HN 1.144 nan 8.270 nan 0.000 0.549 344 T N -2.136 112.411 114.554 -0.011 0.000 12.724 344 T HA -0.318 4.032 4.350 0.000 0.000 0.418 344 T C 1.495 176.189 174.700 -0.010 0.000 1.446 344 T CA 2.735 64.828 62.100 -0.011 0.000 2.382 344 T CB -1.609 67.252 68.868 -0.012 0.000 2.829 344 T HN 0.448 nan 8.240 nan 0.000 0.744 345 V N 2.626 122.534 119.914 -0.011 0.000 2.242 345 V HA -0.334 3.786 4.120 0.000 0.000 0.257 345 V C 2.590 178.680 176.094 -0.007 0.000 1.073 345 V CA 2.826 65.120 62.300 -0.009 0.000 1.058 345 V CB -0.648 31.169 31.823 -0.010 0.000 0.664 345 V HN 0.566 nan 8.190 nan 0.000 0.451 346 E N -0.011 120.184 120.200 -0.008 0.000 2.077 346 E HA -0.222 4.128 4.350 0.000 0.000 0.193 346 E C 2.167 178.763 176.600 -0.007 0.000 0.989 346 E CA 1.546 57.942 56.400 -0.007 0.000 0.800 346 E CB -0.409 29.286 29.700 -0.008 0.000 0.746 346 E HN 0.775 nan 8.360 nan 0.000 0.452 347 E N 0.199 120.395 120.200 -0.008 0.000 2.153 347 E HA -0.102 4.248 4.350 0.000 0.000 0.194 347 E C 1.969 178.564 176.600 -0.007 0.000 0.988 347 E CA 1.504 57.899 56.400 -0.008 0.000 0.811 347 E CB -0.068 29.627 29.700 -0.008 0.000 0.746 347 E HN 0.191 nan 8.360 nan 0.000 0.466 348 T N 0.747 115.297 114.554 -0.007 0.000 2.770 348 T HA 0.062 4.412 4.350 0.000 0.000 0.258 348 T C 0.745 175.443 174.700 -0.004 0.000 1.039 348 T CA 0.720 62.816 62.100 -0.006 0.000 1.143 348 T CB 0.171 69.035 68.868 -0.006 0.000 0.866 348 T HN -0.027 nan 8.240 nan 0.000 0.428 349 L N 2.126 123.348 121.223 -0.002 0.000 2.471 349 L HA 0.410 4.750 4.340 0.000 0.000 0.263 349 L C -2.769 174.102 176.870 0.000 0.000 0.985 349 L CA -2.133 52.707 54.840 0.001 0.000 0.868 349 L CB 2.299 44.362 42.059 0.007 0.000 1.203 349 L HN -0.019 nan 8.230 nan 0.000 0.429 350 P HA 0.000 nan 4.420 nan 0.000 0.216 350 P CA 0.000 63.099 63.100 -0.003 0.000 0.800 350 P CB 0.000 31.698 31.700 -0.004 0.000 0.726