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 3kln_1_A DATA FIRST_RESID 3 DATA SEQUENCE DENKLNVRML SDVCMQSRLL KEALESKLPL ALEITPFSEL WLEENKPESR DATA SEQUENCE SIQMLVIDYS RISDDVLTDY SSFKHISCPD AKEVIINCPQ DIEHKLLFKW DATA SEQUENCE NNLAGVFYID DDMDTLIKGM SKILQDEMWL TRKLAQEYIL HYRAGNSVVT DATA SEQUENCE SQMYAKLTKR EQQIIKLLGS GASNIEIADK LFVSENTVKT HLHNVFKKIN DATA SEQUENCE AKNRLQALIW AKNNIGI 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.295 176.300 -0.009 0.000 2.045 3 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 3 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 4 E N 1.053 121.248 120.200 -0.008 0.000 2.153 4 E HA -0.191 4.163 4.350 0.006 0.000 0.194 4 E C 1.302 177.898 176.600 -0.008 0.000 0.988 4 E CA 0.951 57.346 56.400 -0.008 0.000 0.811 4 E CB 0.028 29.723 29.700 -0.008 0.000 0.746 4 E HN 0.456 nan 8.360 nan 0.000 0.466 5 N N 0.757 119.452 118.700 -0.008 0.000 2.188 5 N HA -0.111 4.633 4.740 0.006 0.000 0.184 5 N C 0.105 175.611 175.510 -0.008 0.000 1.018 5 N CA 0.770 53.816 53.050 -0.007 0.000 0.858 5 N CB 0.266 38.748 38.487 -0.008 0.000 0.989 5 N HN -0.068 nan 8.380 nan 0.000 0.426 6 K N 0.185 120.580 120.400 -0.009 0.000 2.107 6 K HA 0.170 4.493 4.320 0.006 0.000 0.251 6 K C -0.783 175.812 176.600 -0.008 0.000 1.012 6 K CA -0.913 55.368 56.287 -0.010 0.000 0.920 6 K CB 1.009 33.502 32.500 -0.012 0.000 1.033 6 K HN 0.009 nan 8.250 nan 0.000 0.478 7 L N 2.488 123.706 121.223 -0.008 0.000 2.462 7 L HA 0.016 4.360 4.340 0.006 0.000 0.272 7 L C -0.072 176.796 176.870 -0.004 0.000 1.166 7 L CA 0.301 55.139 54.840 -0.004 0.000 0.880 7 L CB 0.032 42.088 42.059 -0.004 0.000 1.142 7 L HN 0.485 nan 8.230 nan 0.000 0.473 8 N N 4.658 123.358 118.700 0.000 0.000 2.402 8 N HA 0.139 4.882 4.740 0.006 0.000 0.259 8 N C -1.181 174.335 175.510 0.010 0.000 1.167 8 N CA -0.073 52.979 53.050 0.003 0.000 0.949 8 N CB 0.297 38.787 38.487 0.004 0.000 1.212 8 N HN 0.389 nan 8.380 nan 0.000 0.493 9 V N 3.216 123.132 119.914 0.004 0.000 2.667 9 V HA 0.519 4.643 4.120 0.006 0.000 0.308 9 V C 0.200 176.298 176.094 0.006 0.000 1.048 9 V CA -0.898 61.406 62.300 0.007 0.000 0.928 9 V CB 1.862 33.681 31.823 -0.007 0.000 1.004 9 V HN 0.513 nan 8.190 nan 0.000 0.444 10 R N 3.171 123.679 120.500 0.013 0.000 2.483 10 R HA 0.555 4.898 4.340 0.006 0.000 0.303 10 R C -1.020 175.263 176.300 -0.029 0.000 0.987 10 R CA -0.363 55.736 56.100 -0.001 0.000 0.881 10 R CB 1.448 31.769 30.300 0.036 0.000 1.177 10 R HN 0.819 nan 8.270 nan 0.000 0.451 11 M N 5.101 124.667 119.600 -0.057 0.000 2.113 11 M HA 0.351 4.835 4.480 0.006 0.000 0.352 11 M C -1.016 175.200 176.300 -0.141 0.000 1.170 11 M CA -0.992 54.261 55.300 -0.078 0.000 1.053 11 M CB 0.720 33.282 32.600 -0.063 0.000 1.601 11 M HN 0.444 nan 8.290 nan 0.000 0.459 12 L N 4.431 125.527 121.223 -0.212 0.000 2.302 12 L HA 0.444 4.788 4.340 0.006 0.000 0.285 12 L C -0.105 176.581 176.870 -0.306 0.000 1.090 12 L CA 0.507 55.073 54.840 -0.457 0.000 0.866 12 L CB 0.130 41.688 42.059 -0.836 0.000 1.244 12 L HN 0.750 nan 8.230 nan 0.000 0.435 13 S N 1.167 116.768 115.700 -0.165 0.000 2.724 13 S HA 0.468 4.941 4.470 0.006 0.000 0.278 13 S C -1.554 173.057 174.600 0.018 0.000 1.190 13 S CA -0.812 57.389 58.200 0.002 0.000 0.860 13 S CB 0.948 64.148 63.200 0.000 0.000 1.206 13 S HN 0.484 nan 8.310 nan 0.000 0.507 14 D N 1.772 122.198 120.400 0.043 0.000 2.341 14 D HA 0.352 4.996 4.640 0.006 0.000 0.245 14 D C 0.126 176.431 176.300 0.007 0.000 1.106 14 D CA 0.027 54.046 54.000 0.031 0.000 0.905 14 D CB 1.238 42.058 40.800 0.034 0.000 1.202 14 D HN 0.465 nan 8.370 nan 0.000 0.426 15 V N -0.044 119.872 119.914 0.003 0.000 2.509 15 V HA 0.742 4.866 4.120 0.006 0.000 0.284 15 V C 0.051 176.146 176.094 0.001 0.000 1.047 15 V CA -0.496 61.801 62.300 -0.005 0.000 0.952 15 V CB 0.433 32.250 31.823 -0.010 0.000 0.988 15 V HN 0.918 nan 8.190 nan 0.000 0.469 16 C N 4.284 123.583 119.300 -0.002 0.000 3.034 16 C HA 0.340 4.804 4.460 0.006 0.000 0.336 16 C C 1.003 175.991 174.990 -0.003 0.000 1.304 16 C CA -0.333 58.685 59.018 0.000 0.000 1.197 16 C CB 0.655 28.398 27.740 0.005 0.000 1.373 16 C HN 0.954 nan 8.230 nan 0.000 0.459 17 M N 0.870 120.469 119.600 -0.002 0.000 2.147 17 M HA -0.258 4.225 4.480 0.006 0.000 0.253 17 M C 2.025 178.321 176.300 -0.007 0.000 1.075 17 M CA 2.669 57.966 55.300 -0.004 0.000 1.085 17 M CB -1.179 31.420 32.600 -0.003 0.000 1.305 17 M HN 0.986 nan 8.290 nan 0.000 0.409 18 Q N -0.974 118.824 119.800 -0.005 0.000 2.049 18 Q HA -0.039 4.304 4.340 0.006 0.000 0.198 18 Q C 2.185 178.178 176.000 -0.012 0.000 0.971 18 Q CA 1.748 57.547 55.803 -0.007 0.000 0.833 18 Q CB -0.582 28.155 28.738 -0.003 0.000 0.896 18 Q HN 0.376 nan 8.270 nan 0.000 0.434 19 S N 0.494 116.188 115.700 -0.010 0.000 2.369 19 S HA -0.210 4.263 4.470 0.006 0.000 0.225 19 S C 1.847 176.434 174.600 -0.023 0.000 1.043 19 S CA 1.479 59.670 58.200 -0.016 0.000 1.074 19 S CB -0.205 62.987 63.200 -0.013 0.000 0.962 19 S HN 0.293 nan 8.310 nan 0.000 0.433 20 R N 0.079 120.568 120.500 -0.019 0.000 2.193 20 R HA -0.046 4.298 4.340 0.006 0.000 0.229 20 R C 2.189 178.475 176.300 -0.023 0.000 1.110 20 R CA 0.897 56.984 56.100 -0.022 0.000 0.988 20 R CB -0.347 29.943 30.300 -0.017 0.000 0.871 20 R HN 0.308 nan 8.270 nan 0.000 0.458 21 L N 0.458 121.668 121.223 -0.022 0.000 2.179 21 L HA -0.061 4.282 4.340 0.006 0.000 0.208 21 L C 1.926 178.777 176.870 -0.031 0.000 1.096 21 L CA 1.193 56.019 54.840 -0.023 0.000 0.779 21 L CB -0.183 41.865 42.059 -0.019 0.000 0.922 21 L HN 0.091 nan 8.230 nan 0.000 0.443 22 L N -0.328 120.873 121.223 -0.036 0.000 2.095 22 L HA -0.109 4.235 4.340 0.006 0.000 0.204 22 L C 2.486 179.323 176.870 -0.054 0.000 1.080 22 L CA 1.899 56.709 54.840 -0.049 0.000 0.759 22 L CB -0.884 41.144 42.059 -0.053 0.000 0.914 22 L HN 0.353 nan 8.230 nan 0.000 0.439 23 K N 0.040 120.412 120.400 -0.045 0.000 2.034 23 K HA -0.315 4.009 4.320 0.006 0.000 0.214 23 K C 2.103 178.677 176.600 -0.042 0.000 1.051 23 K CA 2.260 58.520 56.287 -0.044 0.000 0.931 23 K CB -0.424 32.054 32.500 -0.037 0.000 0.715 23 K HN 0.661 nan 8.250 nan 0.000 0.446 24 E N 0.024 120.202 120.200 -0.037 0.000 2.072 24 E HA -0.189 4.164 4.350 0.006 0.000 0.191 24 E C 1.864 178.441 176.600 -0.039 0.000 0.985 24 E CA 1.044 57.424 56.400 -0.034 0.000 0.801 24 E CB -0.233 29.451 29.700 -0.028 0.000 0.750 24 E HN 0.434 nan 8.360 nan 0.000 0.452 25 A N 1.527 124.320 122.820 -0.044 0.000 1.883 25 A HA -0.149 4.174 4.320 0.006 0.000 0.217 25 A C 2.294 179.841 177.584 -0.062 0.000 1.186 25 A CA 1.400 53.407 52.037 -0.051 0.000 0.624 25 A CB -0.780 18.187 19.000 -0.055 0.000 0.822 25 A HN 0.346 nan 8.150 nan 0.000 0.444 26 L N -0.825 120.355 121.223 -0.071 0.000 2.083 26 L HA -0.195 4.148 4.340 0.006 0.000 0.209 26 L C 2.429 179.262 176.870 -0.062 0.000 1.083 26 L CA 1.607 56.399 54.840 -0.080 0.000 0.752 26 L CB -0.456 41.550 42.059 -0.090 0.000 0.899 26 L HN 0.460 nan 8.230 nan 0.000 0.433 27 E N -0.933 119.237 120.200 -0.050 0.000 2.418 27 E HA -0.096 4.258 4.350 0.006 0.000 0.197 27 E C 2.106 178.684 176.600 -0.036 0.000 1.026 27 E CA 0.467 56.843 56.400 -0.040 0.000 0.862 27 E CB 0.175 29.855 29.700 -0.033 0.000 0.799 27 E HN 0.327 nan 8.360 nan 0.000 0.518 28 S N 0.341 116.017 115.700 -0.039 0.000 2.446 28 S HA -0.001 4.473 4.470 0.006 0.000 0.225 28 S C 1.530 176.108 174.600 -0.036 0.000 1.016 28 S CA 0.859 59.038 58.200 -0.034 0.000 0.943 28 S CB 0.202 63.382 63.200 -0.034 0.000 0.786 28 S HN 0.041 nan 8.310 nan 0.000 0.508 29 K N -0.186 120.187 120.400 -0.044 0.000 2.435 29 K HA 0.395 4.719 4.320 0.006 0.000 0.199 29 K C -0.109 176.463 176.600 -0.046 0.000 1.153 29 K CA 0.225 56.485 56.287 -0.045 0.000 0.974 29 K CB 0.575 33.042 32.500 -0.055 0.000 0.997 29 K HN 0.175 nan 8.250 nan 0.000 0.547 30 L N 0.707 121.901 121.223 -0.049 0.000 2.301 30 L HA 0.497 4.840 4.340 0.006 0.000 0.264 30 L C -2.382 174.467 176.870 -0.035 0.000 1.016 30 L CA -2.408 52.405 54.840 -0.046 0.000 0.821 30 L CB 1.547 43.571 42.059 -0.059 0.000 1.346 30 L HN -0.264 nan 8.230 nan 0.000 0.429 31 P HA 0.287 nan 4.420 nan 0.000 0.225 31 P C -1.495 175.793 177.300 -0.021 0.000 1.830 31 P CA -0.176 62.910 63.100 -0.022 0.000 1.051 31 P CB -0.112 31.578 31.700 -0.017 0.000 1.929 32 L N -1.719 119.490 121.223 -0.024 0.000 2.424 32 L HA 0.946 5.289 4.340 0.006 0.000 0.258 32 L C -0.696 176.161 176.870 -0.021 0.000 0.995 32 L CA -1.560 53.267 54.840 -0.022 0.000 0.821 32 L CB 1.337 43.381 42.059 -0.025 0.000 1.383 32 L HN -0.103 nan 8.230 nan 0.000 0.410 33 A N 2.643 125.453 122.820 -0.017 0.000 2.316 33 A HA 0.740 5.064 4.320 0.006 0.000 0.324 33 A C -0.785 176.789 177.584 -0.017 0.000 1.375 33 A CA -0.277 51.750 52.037 -0.017 0.000 0.882 33 A CB 0.222 19.214 19.000 -0.013 0.000 1.152 33 A HN 0.825 nan 8.150 nan 0.000 0.512 34 L N 1.837 123.046 121.223 -0.022 0.000 2.322 34 L HA 0.663 5.007 4.340 0.006 0.000 0.279 34 L C 0.003 176.858 176.870 -0.025 0.000 1.036 34 L CA -0.300 54.526 54.840 -0.024 0.000 0.807 34 L CB 1.348 43.387 42.059 -0.033 0.000 1.226 34 L HN 0.792 nan 8.230 nan 0.000 0.433 35 E N 4.513 124.698 120.200 -0.026 0.000 2.308 35 E HA 0.395 4.749 4.350 0.006 0.000 0.275 35 E C -1.616 174.959 176.600 -0.041 0.000 0.890 35 E CA -0.690 55.692 56.400 -0.029 0.000 0.754 35 E CB 1.948 31.635 29.700 -0.023 0.000 1.207 35 E HN 0.546 nan 8.360 nan 0.000 0.426 36 I N 2.671 123.213 120.570 -0.046 0.000 2.353 36 I HA 0.315 4.488 4.170 0.006 0.000 0.293 36 I C -0.334 175.737 176.117 -0.075 0.000 0.992 36 I CA -0.346 60.918 61.300 -0.061 0.000 1.268 36 I CB 1.950 39.920 38.000 -0.049 0.000 1.387 36 I HN 0.387 nan 8.210 nan 0.000 0.478 37 T N 6.619 121.104 114.554 -0.114 0.000 2.937 37 T HA 0.368 4.721 4.350 0.006 0.000 0.297 37 T C -2.606 171.988 174.700 -0.177 0.000 0.991 37 T CA -1.266 60.751 62.100 -0.139 0.000 0.990 37 T CB 2.001 70.761 68.868 -0.180 0.000 0.991 37 T HN 0.218 nan 8.240 nan 0.000 0.440 38 P HA 0.283 nan 4.420 nan 0.000 0.275 38 P C 0.418 177.686 177.300 -0.053 0.000 1.228 38 P CA -0.507 62.562 63.100 -0.051 0.000 0.786 38 P CB 0.489 32.205 31.700 0.026 0.000 0.927 39 F N 0.907 120.866 119.950 0.015 0.000 2.154 39 F HA -0.235 4.296 4.527 0.006 0.000 0.301 39 F C 2.541 178.388 175.800 0.079 0.000 1.087 39 F CA 2.442 60.465 58.000 0.040 0.000 1.274 39 F CB -1.013 38.012 39.000 0.043 0.000 1.009 39 F HN 0.297 nan 8.300 nan 0.000 0.485 40 S N -0.476 115.385 115.700 0.268 0.000 2.465 40 S HA -0.192 4.282 4.470 0.006 0.000 0.241 40 S C 1.391 176.188 174.600 0.328 0.000 1.000 40 S CA 1.549 59.895 58.200 0.242 0.000 0.964 40 S CB -0.478 62.829 63.200 0.177 0.000 0.763 40 S HN 0.591 nan 8.310 nan 0.000 0.512 41 E N -0.313 120.011 120.200 0.207 0.000 2.538 41 E HA 0.250 4.604 4.350 0.006 0.000 0.207 41 E C 1.036 177.596 176.600 -0.068 0.000 1.002 41 E CA -0.310 56.149 56.400 0.098 0.000 0.952 41 E CB 0.179 29.860 29.700 -0.032 0.000 1.031 41 E HN 0.261 nan 8.360 nan 0.000 0.476 42 L N 1.945 123.201 121.223 0.056 0.000 2.012 42 L HA -0.182 4.162 4.340 0.006 0.000 0.210 42 L C 2.168 179.051 176.870 0.023 0.000 1.073 42 L CA 1.695 56.465 54.840 -0.117 0.000 0.748 42 L CB -0.971 41.038 42.059 -0.084 0.000 0.891 42 L HN 0.504 nan 8.230 nan 0.000 0.431 43 W N -0.968 120.361 121.300 0.049 0.000 2.359 43 W HA -0.198 4.465 4.660 0.006 0.000 0.275 43 W C 1.684 178.254 176.519 0.084 0.000 1.217 43 W CA 0.621 58.019 57.345 0.089 0.000 1.196 43 W CB -1.318 28.180 29.460 0.064 0.000 1.129 43 W HN 0.189 nan 8.180 nan 0.000 0.566 44 L N 0.860 121.496 121.223 -0.978 0.000 2.478 44 L HA -0.037 4.307 4.340 0.006 0.000 0.223 44 L C 2.343 179.010 176.870 -0.339 0.000 1.140 44 L CA 0.947 55.238 54.840 -0.916 0.000 0.842 44 L CB -0.334 41.097 42.059 -1.048 0.000 0.953 44 L HN -0.148 nan 8.230 nan 0.000 0.452 45 E N -0.542 119.577 120.200 -0.134 0.000 2.460 45 E HA -0.097 4.256 4.350 0.006 0.000 0.200 45 E C 1.530 178.242 176.600 0.186 0.000 1.011 45 E CA 0.072 56.505 56.400 0.054 0.000 0.912 45 E CB 0.461 30.244 29.700 0.139 0.000 0.953 45 E HN 0.437 nan 8.360 nan 0.000 0.494 46 E N 1.782 122.115 120.200 0.223 0.000 2.065 46 E HA -0.195 4.158 4.350 0.006 0.000 0.201 46 E C 1.125 177.737 176.600 0.021 0.000 1.016 46 E CA 1.464 57.968 56.400 0.174 0.000 0.818 46 E CB 0.140 29.950 29.700 0.183 0.000 0.749 46 E HN 0.083 nan 8.360 nan 0.000 0.453 47 N N 0.482 119.195 118.700 0.022 0.000 2.270 47 N HA 0.030 4.773 4.740 0.006 0.000 0.198 47 N C -0.649 174.852 175.510 -0.016 0.000 1.117 47 N CA 0.133 53.181 53.050 -0.004 0.000 0.845 47 N CB 0.495 38.989 38.487 0.012 0.000 0.980 47 N HN 0.102 nan 8.380 nan 0.000 0.486 48 K N 1.471 121.862 120.400 -0.014 0.000 2.401 48 K HA 0.084 4.407 4.320 0.006 0.000 0.278 48 K C -1.471 175.114 176.600 -0.025 0.000 1.018 48 K CA -1.313 54.964 56.287 -0.018 0.000 0.981 48 K CB 0.842 33.334 32.500 -0.012 0.000 0.933 48 K HN -0.132 nan 8.250 nan 0.000 0.477 49 P HA -0.252 nan 4.420 nan 0.000 0.214 49 P C 0.776 178.060 177.300 -0.027 0.000 1.163 49 P CA 1.338 64.422 63.100 -0.028 0.000 0.889 49 P CB 0.136 31.823 31.700 -0.021 0.000 0.790 50 E N -0.338 119.851 120.200 -0.018 0.000 2.401 50 E HA -0.091 4.262 4.350 0.006 0.000 0.199 50 E C 1.484 178.082 176.600 -0.004 0.000 1.023 50 E CA 0.994 57.387 56.400 -0.011 0.000 0.859 50 E CB -1.193 28.502 29.700 -0.007 0.000 0.780 50 E HN 0.214 nan 8.360 nan 0.000 0.523 51 S N 0.746 116.443 115.700 -0.005 0.000 2.522 51 S HA 0.063 4.537 4.470 0.006 0.000 0.227 51 S C 1.672 176.228 174.600 -0.073 0.000 0.986 51 S CA 0.085 58.284 58.200 -0.001 0.000 0.929 51 S CB -0.022 63.186 63.200 0.013 0.000 0.769 51 S HN 0.251 nan 8.310 nan 0.000 0.529 52 R N 0.942 121.399 120.500 -0.072 0.000 2.299 52 R HA 0.165 4.508 4.340 0.006 0.000 0.197 52 R C 1.050 177.315 176.300 -0.058 0.000 0.971 52 R CA 0.506 56.554 56.100 -0.087 0.000 1.030 52 R CB 0.001 30.256 30.300 -0.075 0.000 0.932 52 R HN 0.203 nan 8.270 nan 0.000 0.477 53 S N 0.408 116.087 115.700 -0.035 0.000 2.556 53 S HA 0.206 4.680 4.470 0.006 0.000 0.216 53 S C 0.640 175.235 174.600 -0.008 0.000 0.970 53 S CA -0.112 58.075 58.200 -0.021 0.000 0.912 53 S CB 0.228 63.419 63.200 -0.014 0.000 0.790 53 S HN 0.144 nan 8.310 nan 0.000 0.504 54 I N 2.548 123.116 120.570 -0.003 0.000 2.556 54 I HA 0.048 4.221 4.170 0.006 0.000 0.284 54 I C 1.177 177.305 176.117 0.018 0.000 1.114 54 I CA 0.244 61.559 61.300 0.025 0.000 1.418 54 I CB 0.824 38.867 38.000 0.071 0.000 1.394 54 I HN 0.251 nan 8.210 nan 0.000 0.552 55 Q N 5.250 125.065 119.800 0.026 0.000 2.245 55 Q HA 0.344 4.687 4.340 0.006 0.000 0.250 55 Q C 0.129 176.153 176.000 0.040 0.000 0.830 55 Q CA 0.108 55.925 55.803 0.024 0.000 0.950 55 Q CB 1.445 30.191 28.738 0.014 0.000 1.124 55 Q HN 0.660 nan 8.270 nan 0.000 0.502 56 M N 1.358 120.986 119.600 0.047 0.000 2.446 56 M HA 0.471 4.955 4.480 0.006 0.000 0.294 56 M C -2.073 174.273 176.300 0.075 0.000 1.158 56 M CA -0.745 54.590 55.300 0.058 0.000 0.899 56 M CB 2.293 34.916 32.600 0.038 0.000 1.687 56 M HN 0.019 nan 8.290 nan 0.000 0.455 57 L N 4.365 125.649 121.223 0.101 0.000 2.333 57 L HA 0.653 4.997 4.340 0.006 0.000 0.280 57 L C -1.119 175.784 176.870 0.054 0.000 1.004 57 L CA -0.946 53.959 54.840 0.107 0.000 0.820 57 L CB 2.032 44.222 42.059 0.218 0.000 1.247 57 L HN 0.397 nan 8.230 nan 0.000 0.416 58 V N 4.870 124.790 119.914 0.010 0.000 2.398 58 V HA 0.435 4.559 4.120 0.006 0.000 0.286 58 V C -0.019 176.050 176.094 -0.042 0.000 1.026 58 V CA -0.283 62.005 62.300 -0.019 0.000 0.868 58 V CB 1.836 33.640 31.823 -0.031 0.000 0.982 58 V HN 0.498 nan 8.190 nan 0.000 0.443 59 I N 3.939 124.474 120.570 -0.057 0.000 2.355 59 I HA 0.316 4.489 4.170 0.006 0.000 0.288 59 I C -0.279 175.870 176.117 0.052 0.000 0.999 59 I CA -0.389 60.893 61.300 -0.029 0.000 1.163 59 I CB 1.630 39.504 38.000 -0.209 0.000 1.316 59 I HN 0.498 nan 8.210 nan 0.000 0.454 60 D N 5.335 125.818 120.400 0.138 0.000 2.374 60 D HA -0.030 4.613 4.640 0.006 0.000 0.240 60 D C 0.622 177.028 176.300 0.176 0.000 1.229 60 D CA 0.162 54.248 54.000 0.142 0.000 0.895 60 D CB 0.520 41.398 40.800 0.129 0.000 1.046 60 D HN 0.405 nan 8.370 nan 0.000 0.498 61 Y N 2.554 122.860 120.300 0.009 0.000 2.497 61 Y HA -0.183 4.370 4.550 0.006 0.000 0.292 61 Y C 2.341 178.238 175.900 -0.006 0.000 1.137 61 Y CA 1.566 59.658 58.100 -0.013 0.000 1.285 61 Y CB 0.142 38.578 38.460 -0.039 0.000 0.991 61 Y HN 0.449 nan 8.280 nan 0.000 0.556 62 S N -0.833 114.922 115.700 0.092 0.000 2.461 62 S HA -0.034 4.440 4.470 0.006 0.000 0.228 62 S C 1.558 176.141 174.600 -0.029 0.000 1.005 62 S CA 0.404 58.625 58.200 0.035 0.000 0.942 62 S CB -0.086 63.151 63.200 0.062 0.000 0.776 62 S HN 0.322 nan 8.310 nan 0.000 0.514 63 R N 0.320 120.810 120.500 -0.017 0.000 2.427 63 R HA 0.476 4.820 4.340 0.006 0.000 0.262 63 R C 0.298 176.434 176.300 -0.273 0.000 0.943 63 R CA -0.240 55.843 56.100 -0.029 0.000 1.081 63 R CB -0.350 30.031 30.300 0.136 0.000 1.166 63 R HN 0.460 nan 8.270 nan 0.000 0.534 64 I N 1.365 121.666 120.570 -0.449 0.000 2.886 64 I HA 0.062 4.236 4.170 0.006 0.000 0.299 64 I C 0.179 175.995 176.117 -0.502 0.000 1.044 64 I CA 0.226 61.054 61.300 -0.786 0.000 1.310 64 I CB 0.974 38.526 38.000 -0.747 0.000 1.441 64 I HN 0.166 nan 8.210 nan 0.000 0.578 65 S N 2.712 118.144 115.700 -0.447 0.000 2.615 65 S HA 0.258 4.731 4.470 0.006 0.000 0.268 65 S C -0.430 174.063 174.600 -0.179 0.000 1.146 65 S CA -0.803 57.246 58.200 -0.251 0.000 0.818 65 S CB 1.197 64.288 63.200 -0.182 0.000 1.111 65 S HN 0.602 nan 8.310 nan 0.000 0.465 66 D N 1.021 121.359 120.400 -0.105 0.000 2.269 66 D HA 0.022 4.665 4.640 0.006 0.000 0.208 66 D C 1.199 177.484 176.300 -0.025 0.000 0.963 66 D CA 1.394 55.364 54.000 -0.051 0.000 0.864 66 D CB -0.170 40.617 40.800 -0.022 0.000 0.936 66 D HN 0.739 nan 8.370 nan 0.000 0.505 67 D N 0.422 120.798 120.400 -0.041 0.000 2.349 67 D HA -0.068 4.575 4.640 0.006 0.000 0.215 67 D C 1.823 178.125 176.300 0.003 0.000 1.016 67 D CA 0.314 54.299 54.000 -0.024 0.000 0.870 67 D CB 0.100 40.879 40.800 -0.034 0.000 0.917 67 D HN 0.267 nan 8.370 nan 0.000 0.524 68 V N -2.084 117.828 119.914 -0.003 0.000 3.307 68 V HA 0.091 4.214 4.120 0.006 0.000 0.253 68 V C 2.509 178.693 176.094 0.150 0.000 1.149 68 V CA -0.027 62.320 62.300 0.079 0.000 1.112 68 V CB -0.697 31.151 31.823 0.042 0.000 0.777 68 V HN -0.008 nan 8.190 nan 0.000 0.464 69 L N 1.052 122.324 121.223 0.083 0.000 2.042 69 L HA -0.165 4.179 4.340 0.006 0.000 0.210 69 L C 2.839 179.857 176.870 0.246 0.000 1.076 69 L CA 2.418 57.333 54.840 0.124 0.000 0.749 69 L CB -1.069 41.022 42.059 0.052 0.000 0.893 69 L HN 0.369 nan 8.230 nan 0.000 0.432 70 T N -1.231 113.464 114.554 0.235 0.000 2.746 70 T HA -0.176 4.178 4.350 0.006 0.000 0.267 70 T C 1.428 176.268 174.700 0.233 0.000 1.039 70 T CA 1.481 63.738 62.100 0.262 0.000 1.142 70 T CB -0.261 68.691 68.868 0.139 0.000 0.866 70 T HN 0.295 nan 8.240 nan 0.000 0.444 71 D N -0.037 120.496 120.400 0.222 0.000 2.178 71 D HA -0.051 4.592 4.640 0.006 0.000 0.201 71 D C 1.587 178.082 176.300 0.325 0.000 0.980 71 D CA 0.717 54.864 54.000 0.246 0.000 0.842 71 D CB -0.306 40.643 40.800 0.248 0.000 0.948 71 D HN 0.495 nan 8.370 nan 0.000 0.472 72 Y N 1.562 122.018 120.300 0.260 0.000 2.184 72 Y HA -0.224 4.329 4.550 0.006 0.000 0.290 72 Y C 2.461 178.556 175.900 0.325 0.000 1.129 72 Y CA 2.087 60.380 58.100 0.321 0.000 1.144 72 Y CB -0.353 38.326 38.460 0.366 0.000 0.995 72 Y HN -0.003 nan 8.280 nan 0.000 0.513 73 S N -0.401 115.516 115.700 0.361 0.000 2.383 73 S HA -0.230 4.244 4.470 0.006 0.000 0.229 73 S C 2.138 176.808 174.600 0.117 0.000 1.030 73 S CA 1.516 59.848 58.200 0.220 0.000 1.002 73 S CB -1.264 62.054 63.200 0.197 0.000 0.829 73 S HN 0.639 nan 8.310 nan 0.000 0.467 74 S N 1.533 117.320 115.700 0.145 0.000 2.362 74 S HA -0.030 4.443 4.470 0.006 0.000 0.221 74 S C 1.659 176.333 174.600 0.123 0.000 1.032 74 S CA 0.726 58.999 58.200 0.122 0.000 0.973 74 S CB -1.241 62.024 63.200 0.110 0.000 0.849 74 S HN 0.557 nan 8.310 nan 0.000 0.465 75 F N 2.736 122.686 119.950 0.001 0.000 2.115 75 F HA -0.105 4.425 4.527 0.006 0.000 0.300 75 F C 2.400 178.137 175.800 -0.105 0.000 1.092 75 F CA 1.914 59.890 58.000 -0.039 0.000 1.245 75 F CB -0.206 38.768 39.000 -0.043 0.000 0.995 75 F HN 0.090 nan 8.300 nan 0.000 0.481 76 K N -0.388 119.937 120.400 -0.126 0.000 2.103 76 K HA -0.220 4.103 4.320 0.006 0.000 0.204 76 K C 2.103 178.615 176.600 -0.147 0.000 1.052 76 K CA 1.834 57.985 56.287 -0.226 0.000 0.945 76 K CB -0.671 31.657 32.500 -0.286 0.000 0.722 76 K HN 0.524 nan 8.250 nan 0.000 0.443 77 H N 0.216 119.208 119.070 -0.131 0.000 2.363 77 H HA 0.024 4.584 4.556 0.006 0.000 0.301 77 H C 1.844 177.104 175.328 -0.114 0.000 1.074 77 H CA 1.506 57.504 56.048 -0.083 0.000 1.354 77 H CB 0.210 29.953 29.762 -0.031 0.000 1.397 77 H HN 0.010 nan 8.280 nan 0.000 0.516 78 I N 0.296 120.861 120.570 -0.009 0.000 2.353 78 I HA -0.155 4.019 4.170 0.006 0.000 0.248 78 I C 2.140 178.137 176.117 -0.200 0.000 1.119 78 I CA 1.348 62.613 61.300 -0.059 0.000 1.417 78 I CB -1.054 36.938 38.000 -0.014 0.000 1.078 78 I HN 0.412 nan 8.210 nan 0.000 0.421 79 S N 0.447 115.930 115.700 -0.361 0.000 2.517 79 S HA 0.019 4.493 4.470 0.006 0.000 0.228 79 S C 1.094 175.504 174.600 -0.316 0.000 1.060 79 S CA 0.116 58.084 58.200 -0.387 0.000 0.937 79 S CB -0.229 62.583 63.200 -0.646 0.000 0.840 79 S HN 0.518 nan 8.310 nan 0.000 0.546 80 C N 1.436 120.524 119.300 -0.353 0.000 3.445 80 C HA 0.574 5.038 4.460 0.006 0.000 0.213 80 C C -1.955 172.952 174.990 -0.138 0.000 1.319 80 C CA -1.861 57.038 59.018 -0.199 0.000 1.402 80 C CB 0.404 28.058 27.740 -0.144 0.000 1.819 80 C HN 0.276 nan 8.230 nan 0.000 0.491 81 P HA -0.070 nan 4.420 nan 0.000 0.220 81 P C 0.639 177.920 177.300 -0.032 0.000 1.148 81 P CA 1.631 64.667 63.100 -0.106 0.000 0.803 81 P CB 0.318 31.899 31.700 -0.199 0.000 0.782 82 D N -0.745 119.634 120.400 -0.036 0.000 2.369 82 D HA 0.189 4.832 4.640 0.006 0.000 0.211 82 D C 0.822 177.134 176.300 0.020 0.000 1.077 82 D CA -0.035 53.963 54.000 -0.004 0.000 0.842 82 D CB 0.250 41.038 40.800 -0.020 0.000 0.947 82 D HN 0.079 nan 8.370 nan 0.000 0.509 83 A N 0.936 123.773 122.820 0.028 0.000 2.445 83 A HA 0.174 4.497 4.320 0.006 0.000 0.242 83 A C 0.602 178.239 177.584 0.089 0.000 1.075 83 A CA -0.063 52.006 52.037 0.054 0.000 0.777 83 A CB 0.603 19.641 19.000 0.063 0.000 1.013 83 A HN -0.071 nan 8.150 nan 0.000 0.493 84 K N 0.935 121.385 120.400 0.083 0.000 2.258 84 K HA 0.286 4.610 4.320 0.006 0.000 0.264 84 K C -0.273 176.402 176.600 0.125 0.000 1.007 84 K CA 0.155 56.501 56.287 0.098 0.000 0.941 84 K CB 0.556 33.100 32.500 0.074 0.000 0.966 84 K HN 0.808 nan 8.250 nan 0.000 0.480 85 E N 1.077 121.362 120.200 0.142 0.000 2.222 85 E HA 0.432 4.786 4.350 0.006 0.000 0.267 85 E C -1.163 175.466 176.600 0.049 0.000 0.884 85 E CA -1.038 55.439 56.400 0.127 0.000 0.764 85 E CB 2.049 31.883 29.700 0.224 0.000 1.169 85 E HN 0.045 nan 8.360 nan 0.000 0.413 86 V N 3.291 123.206 119.914 0.003 0.000 2.531 86 V HA 0.313 4.436 4.120 0.006 0.000 0.301 86 V C -0.511 175.541 176.094 -0.070 0.000 1.034 86 V CA -0.786 61.519 62.300 0.009 0.000 0.865 86 V CB 1.475 33.356 31.823 0.096 0.000 0.995 86 V HN 0.624 nan 8.190 nan 0.000 0.424 87 I N 6.060 126.555 120.570 -0.126 0.000 2.365 87 I HA 0.506 4.680 4.170 0.006 0.000 0.291 87 I C 0.065 176.172 176.117 -0.016 0.000 1.004 87 I CA 0.142 61.334 61.300 -0.180 0.000 1.311 87 I CB 1.239 39.031 38.000 -0.347 0.000 1.401 87 I HN 0.621 nan 8.210 nan 0.000 0.491 88 I N 2.661 123.242 120.570 0.018 0.000 3.002 88 I HA 0.609 4.782 4.170 0.006 0.000 0.310 88 I C 0.003 176.157 176.117 0.061 0.000 1.087 88 I CA -0.865 60.476 61.300 0.068 0.000 1.017 88 I CB 1.950 39.966 38.000 0.027 0.000 1.226 88 I HN 0.528 nan 8.210 nan 0.000 0.443 89 N N 0.715 119.457 118.700 0.069 0.000 2.782 89 N HA -0.182 4.561 4.740 0.006 0.000 0.251 89 N C -0.229 175.341 175.510 0.099 0.000 1.101 89 N CA 0.768 53.871 53.050 0.089 0.000 0.764 89 N CB -1.879 36.664 38.487 0.093 0.000 1.122 89 N HN 0.811 nan 8.380 nan 0.000 0.561 90 C N 1.678 120.973 119.300 -0.009 0.000 2.653 90 C HA 0.251 4.714 4.460 0.006 0.000 0.421 90 C C -1.661 173.368 174.990 0.066 0.000 1.334 90 C CA -0.922 58.021 59.018 -0.126 0.000 1.885 90 C CB -0.200 27.269 27.740 -0.451 0.000 2.645 90 C HN 0.239 nan 8.230 nan 0.000 0.601 91 P HA 0.122 nan 4.420 nan 0.000 0.274 91 P C 0.282 177.681 177.300 0.164 0.000 1.231 91 P CA 0.077 63.250 63.100 0.122 0.000 0.790 91 P CB 0.462 32.218 31.700 0.093 0.000 0.951 92 Q N 1.288 121.154 119.800 0.109 0.000 2.170 92 Q HA -0.155 4.188 4.340 0.006 0.000 0.203 92 Q C 0.081 176.053 176.000 -0.046 0.000 0.976 92 Q CA 1.745 57.550 55.803 0.003 0.000 0.858 92 Q CB -0.582 28.125 28.738 -0.051 0.000 0.907 92 Q HN 0.675 nan 8.270 nan 0.000 0.433 93 D N -0.593 119.788 120.400 -0.031 0.000 3.133 93 D HA 0.197 4.840 4.640 0.006 0.000 0.288 93 D C -0.037 176.197 176.300 -0.109 0.000 1.346 93 D CA -0.192 53.769 54.000 -0.066 0.000 0.934 93 D CB 0.237 41.014 40.800 -0.038 0.000 1.042 93 D HN -0.071 nan 8.370 nan 0.000 0.506 94 I N 0.799 121.257 120.570 -0.187 0.000 2.488 94 I HA 0.206 4.379 4.170 0.006 0.000 0.299 94 I C 0.039 175.878 176.117 -0.464 0.000 0.984 94 I CA -0.706 60.447 61.300 -0.245 0.000 1.250 94 I CB 1.708 39.574 38.000 -0.223 0.000 1.389 94 I HN 0.263 nan 8.210 nan 0.000 0.488 95 E N 6.440 126.452 120.200 -0.314 0.000 2.003 95 E HA 0.054 4.407 4.350 0.006 0.000 0.279 95 E C 0.732 177.101 176.600 -0.385 0.000 1.132 95 E CA -0.353 55.855 56.400 -0.320 0.000 0.888 95 E CB 0.345 29.947 29.700 -0.164 0.000 1.056 95 E HN 0.515 nan 8.360 nan 0.000 0.399 96 H N 3.978 122.902 119.070 -0.243 0.000 2.422 96 H HA -0.155 4.405 4.556 0.006 0.000 0.298 96 H C 1.315 176.130 175.328 -0.856 0.000 1.098 96 H CA 1.229 57.036 56.048 -0.402 0.000 1.315 96 H CB 0.231 29.816 29.762 -0.295 0.000 1.382 96 H HN 0.459 nan 8.280 nan 0.000 0.523 97 K N 0.832 120.803 120.400 -0.714 0.000 2.160 97 K HA -0.123 4.201 4.320 0.006 0.000 0.206 97 K C 2.279 178.433 176.600 -0.743 0.000 1.047 97 K CA 0.889 56.539 56.287 -1.061 0.000 0.930 97 K CB -0.188 32.131 32.500 -0.302 0.000 0.720 97 K HN 0.221 nan 8.250 nan 0.000 0.450 98 L N 0.873 121.852 121.223 -0.407 0.000 2.353 98 L HA -0.153 4.191 4.340 0.006 0.000 0.220 98 L C 1.963 178.737 176.870 -0.159 0.000 1.133 98 L CA 0.756 55.471 54.840 -0.210 0.000 0.798 98 L CB -0.363 41.646 42.059 -0.084 0.000 0.922 98 L HN 0.174 nan 8.230 nan 0.000 0.445 99 L N -2.009 119.049 121.223 -0.275 0.000 2.509 99 L HA -0.027 4.316 4.340 0.006 0.000 0.222 99 L C 2.004 178.918 176.870 0.074 0.000 1.123 99 L CA 0.052 54.911 54.840 0.032 0.000 0.856 99 L CB -0.263 41.784 42.059 -0.021 0.000 0.985 99 L HN 0.114 nan 8.230 nan 0.000 0.456 100 F N 1.076 120.953 119.950 -0.122 0.000 2.333 100 F HA -0.195 4.336 4.527 0.007 0.000 0.300 100 F C 2.441 178.216 175.800 -0.043 0.000 1.083 100 F CA 0.952 58.851 58.000 -0.167 0.000 1.395 100 F CB -0.848 37.894 39.000 -0.431 0.000 1.056 100 F HN 0.170 nan 8.300 nan 0.000 0.529 101 K N -0.044 120.342 120.400 -0.024 0.000 2.360 101 K HA -0.201 4.122 4.320 0.006 0.000 0.201 101 K C -0.196 176.265 176.600 -0.232 0.000 1.046 101 K CA 1.032 57.183 56.287 -0.226 0.000 0.940 101 K CB -0.562 31.652 32.500 -0.477 0.000 0.748 101 K HN 0.232 nan 8.250 nan 0.000 0.465 102 W N 2.318 123.718 121.300 0.167 0.000 2.357 102 W HA 0.324 4.988 4.660 0.007 0.000 0.317 102 W C 0.295 176.959 176.519 0.241 0.000 1.101 102 W CA -1.191 56.279 57.345 0.209 0.000 1.380 102 W CB 0.548 30.115 29.460 0.178 0.000 1.266 102 W HN -0.042 nan 8.180 nan 0.000 0.419 103 N N 1.848 120.783 118.700 0.392 0.000 2.494 103 N HA -0.097 4.647 4.740 0.006 0.000 0.182 103 N C 0.322 175.999 175.510 0.278 0.000 1.076 103 N CA 0.859 54.090 53.050 0.302 0.000 0.908 103 N CB 0.123 38.742 38.487 0.220 0.000 0.967 103 N HN 0.548 nan 8.380 nan 0.000 0.449 104 N N 0.547 119.425 118.700 0.298 0.000 2.299 104 N HA 0.037 4.780 4.740 0.006 0.000 0.246 104 N C -0.371 175.267 175.510 0.212 0.000 1.254 104 N CA -0.341 52.839 53.050 0.216 0.000 0.879 104 N CB 1.052 39.645 38.487 0.177 0.000 1.214 104 N HN 0.037 nan 8.380 nan 0.000 0.510 105 L N 1.954 123.347 121.223 0.284 0.000 2.706 105 L HA -0.099 4.244 4.340 0.006 0.000 0.282 105 L C 0.991 177.936 176.870 0.125 0.000 1.219 105 L CA 0.539 55.511 54.840 0.220 0.000 0.935 105 L CB 0.379 42.635 42.059 0.329 0.000 1.204 105 L HN 0.207 nan 8.230 nan 0.000 0.491 106 A N 3.549 126.420 122.820 0.086 0.000 2.390 106 A HA 0.716 5.039 4.320 0.006 0.000 0.225 106 A C 0.663 178.286 177.584 0.066 0.000 1.232 106 A CA 0.510 52.586 52.037 0.064 0.000 0.964 106 A CB 0.082 19.125 19.000 0.072 0.000 1.064 106 A HN 0.993 nan 8.150 nan 0.000 0.525 107 G N -1.313 107.516 108.800 0.049 0.000 2.632 107 G HA2 0.509 4.472 3.960 0.006 0.000 0.292 107 G HA3 0.509 4.472 3.960 0.006 0.000 0.292 107 G C -1.931 172.915 174.900 -0.091 0.000 1.465 107 G CA -0.274 44.836 45.100 0.015 0.000 0.824 107 G HN 0.497 nan 8.290 nan 0.000 0.509 108 V N 0.624 120.384 119.914 -0.255 0.000 2.623 108 V HA 0.659 4.783 4.120 0.006 0.000 0.304 108 V C -1.291 174.459 176.094 -0.573 0.000 1.054 108 V CA -0.660 61.428 62.300 -0.352 0.000 0.882 108 V CB 1.618 33.223 31.823 -0.364 0.000 1.002 108 V HN 0.628 nan 8.190 nan 0.000 0.424 109 F N 3.464 123.279 119.950 -0.226 0.000 2.495 109 F HA 0.683 5.214 4.527 0.006 0.000 0.327 109 F C -0.215 175.416 175.800 -0.282 0.000 1.103 109 F CA -0.673 57.245 58.000 -0.136 0.000 0.949 109 F CB 1.569 40.549 39.000 -0.034 0.000 1.142 109 F HN 0.349 nan 8.300 nan 0.000 0.457 110 Y N 2.345 122.770 120.300 0.207 0.000 2.374 110 Y HA 0.293 4.846 4.550 0.006 0.000 0.322 110 Y C 1.500 177.462 175.900 0.104 0.000 1.275 110 Y CA -0.449 57.714 58.100 0.105 0.000 1.307 110 Y CB 0.761 39.263 38.460 0.070 0.000 1.282 110 Y HN 0.595 nan 8.280 nan 0.000 0.509 111 I N 0.901 121.619 120.570 0.246 0.000 2.335 111 I HA -0.250 3.923 4.170 0.006 0.000 0.251 111 I C 0.346 176.543 176.117 0.133 0.000 1.129 111 I CA 1.682 63.073 61.300 0.152 0.000 1.402 111 I CB -0.043 38.031 38.000 0.122 0.000 1.069 111 I HN 0.748 nan 8.210 nan 0.000 0.424 112 D N -1.053 119.438 120.400 0.151 0.000 2.755 112 D HA 0.175 4.819 4.640 0.006 0.000 0.257 112 D C -0.236 176.143 176.300 0.132 0.000 1.291 112 D CA -0.436 53.632 54.000 0.112 0.000 0.836 112 D CB -0.245 40.602 40.800 0.079 0.000 1.059 112 D HN 0.020 nan 8.370 nan 0.000 0.486 113 D N 0.845 121.352 120.400 0.178 0.000 2.312 113 D HA 0.297 4.940 4.640 0.006 0.000 0.248 113 D C 0.287 176.656 176.300 0.115 0.000 1.086 113 D CA -0.231 53.884 54.000 0.192 0.000 0.948 113 D CB 1.174 42.158 40.800 0.306 0.000 1.162 113 D HN 0.238 nan 8.370 nan 0.000 0.446 114 D N -0.548 119.908 120.400 0.093 0.000 2.549 114 D HA 0.165 4.809 4.640 0.006 0.000 0.270 114 D C 1.041 177.340 176.300 -0.002 0.000 1.181 114 D CA -0.516 53.508 54.000 0.040 0.000 1.070 114 D CB 0.553 41.375 40.800 0.037 0.000 1.154 114 D HN 0.034 nan 8.370 nan 0.000 0.602 115 M N -0.204 119.378 119.600 -0.029 0.000 2.394 115 M HA -0.049 4.434 4.480 0.006 0.000 0.264 115 M C 0.568 176.827 176.300 -0.069 0.000 1.073 115 M CA 1.023 56.280 55.300 -0.072 0.000 1.111 115 M CB -0.728 31.834 32.600 -0.065 0.000 1.401 115 M HN 0.429 nan 8.290 nan 0.000 0.448 116 D N 0.200 120.584 120.400 -0.027 0.000 2.117 116 D HA -0.093 4.551 4.640 0.006 0.000 0.198 116 D C 1.879 178.167 176.300 -0.020 0.000 0.982 116 D CA 1.382 55.370 54.000 -0.019 0.000 0.828 116 D CB 0.072 40.878 40.800 0.010 0.000 0.967 116 D HN 0.227 nan 8.370 nan 0.000 0.464 117 T N 0.492 115.060 114.554 0.024 0.000 2.737 117 T HA -0.121 4.233 4.350 0.006 0.000 0.265 117 T C 1.833 176.499 174.700 -0.056 0.000 1.038 117 T CA 0.589 62.737 62.100 0.081 0.000 1.144 117 T CB -0.342 68.670 68.868 0.240 0.000 0.866 117 T HN 0.041 nan 8.240 nan 0.000 0.434 118 L N 1.009 122.131 121.223 -0.167 0.000 2.083 118 L HA -0.019 4.324 4.340 0.006 0.000 0.209 118 L C 2.010 178.621 176.870 -0.432 0.000 1.083 118 L CA 1.541 56.058 54.840 -0.538 0.000 0.752 118 L CB -0.568 41.161 42.059 -0.551 0.000 0.899 118 L HN 0.180 nan 8.230 nan 0.000 0.433 119 I N -0.366 120.048 120.570 -0.259 0.000 2.353 119 I HA -0.228 3.946 4.170 0.006 0.000 0.248 119 I C 2.420 178.413 176.117 -0.206 0.000 1.119 119 I CA 1.155 62.332 61.300 -0.204 0.000 1.417 119 I CB -1.010 36.910 38.000 -0.132 0.000 1.078 119 I HN 0.433 nan 8.210 nan 0.000 0.421 120 K N 1.089 121.359 120.400 -0.218 0.000 1.985 120 K HA -0.146 4.178 4.320 0.006 0.000 0.210 120 K C 2.174 178.500 176.600 -0.458 0.000 1.047 120 K CA 1.756 57.898 56.287 -0.242 0.000 0.932 120 K CB -0.517 31.881 32.500 -0.170 0.000 0.716 120 K HN 0.258 nan 8.250 nan 0.000 0.439 121 G N 1.646 109.903 108.800 -0.906 0.000 2.553 121 G HA2 -0.299 3.664 3.960 0.006 0.000 0.218 121 G HA3 -0.299 3.664 3.960 0.006 0.000 0.218 121 G C 1.500 176.177 174.900 -0.371 0.000 1.195 121 G CA 1.274 45.601 45.100 -1.289 0.000 0.779 121 G HN 0.242 nan 8.290 nan 0.000 0.577 122 M N 1.742 121.216 119.600 -0.210 0.000 2.213 122 M HA -0.094 4.390 4.480 0.006 0.000 0.263 122 M C 2.988 179.239 176.300 -0.082 0.000 1.062 122 M CA 1.717 56.956 55.300 -0.100 0.000 1.105 122 M CB -0.989 31.514 32.600 -0.162 0.000 1.385 122 M HN 0.489 nan 8.290 nan 0.000 0.417 123 S N 0.269 115.901 115.700 -0.114 0.000 2.382 123 S HA -0.115 4.359 4.470 0.006 0.000 0.228 123 S C 1.834 176.418 174.600 -0.027 0.000 1.027 123 S CA 0.772 58.932 58.200 -0.065 0.000 0.991 123 S CB -0.292 62.867 63.200 -0.069 0.000 0.823 123 S HN 0.403 nan 8.310 nan 0.000 0.469 124 K N 1.399 121.785 120.400 -0.023 0.000 2.025 124 K HA 0.119 4.442 4.320 0.006 0.000 0.207 124 K C 2.189 178.829 176.600 0.068 0.000 1.049 124 K CA 1.317 57.636 56.287 0.054 0.000 0.933 124 K CB -0.630 31.958 32.500 0.146 0.000 0.714 124 K HN 0.468 nan 8.250 nan 0.000 0.438 125 I N 1.160 121.771 120.570 0.068 0.000 2.361 125 I HA -0.255 3.918 4.170 0.006 0.000 0.251 125 I C 1.982 178.125 176.117 0.043 0.000 1.133 125 I CA 0.747 62.092 61.300 0.074 0.000 1.413 125 I CB -0.270 37.785 38.000 0.092 0.000 1.073 125 I HN -0.016 nan 8.210 nan 0.000 0.424 126 L N 0.061 121.297 121.223 0.021 0.000 2.362 126 L HA -0.135 4.209 4.340 0.006 0.000 0.219 126 L C 1.904 178.783 176.870 0.016 0.000 1.134 126 L CA 1.600 56.447 54.840 0.013 0.000 0.807 126 L CB -0.663 41.394 42.059 -0.003 0.000 0.927 126 L HN 0.279 nan 8.230 nan 0.000 0.447 127 Q N -0.731 119.083 119.800 0.023 0.000 2.212 127 Q HA 0.030 4.374 4.340 0.006 0.000 0.213 127 Q C -0.349 175.669 176.000 0.030 0.000 0.874 127 Q CA -0.140 55.678 55.803 0.025 0.000 0.965 127 Q CB 0.338 29.093 28.738 0.028 0.000 1.074 127 Q HN 0.270 nan 8.270 nan 0.000 0.473 128 D N 0.806 121.226 120.400 0.033 0.000 2.945 128 D HA -0.162 4.481 4.640 0.006 0.000 0.225 128 D C -0.449 175.874 176.300 0.039 0.000 1.158 128 D CA 1.111 55.130 54.000 0.032 0.000 0.805 128 D CB -0.656 40.157 40.800 0.022 0.000 1.098 128 D HN 0.541 nan 8.370 nan 0.000 0.426 129 E N -0.614 119.620 120.200 0.057 0.000 2.330 129 E HA 0.626 4.979 4.350 0.006 0.000 0.256 129 E C 0.705 177.355 176.600 0.084 0.000 1.146 129 E CA -0.617 55.825 56.400 0.071 0.000 0.945 129 E CB 0.993 30.754 29.700 0.102 0.000 1.182 129 E HN 0.057 nan 8.360 nan 0.000 0.480 130 M N 0.916 120.567 119.600 0.085 0.000 2.535 130 M HA 0.262 4.746 4.480 0.006 0.000 0.314 130 M C -1.242 175.148 176.300 0.150 0.000 1.153 130 M CA -0.566 54.785 55.300 0.084 0.000 0.924 130 M CB 2.406 35.011 32.600 0.007 0.000 1.710 130 M HN 0.540 nan 8.290 nan 0.000 0.451 131 W N 6.022 127.269 121.300 -0.089 0.000 2.227 131 W HA 0.557 5.221 4.660 0.006 0.000 0.308 131 W C -2.429 173.984 176.519 -0.178 0.000 0.882 131 W CA -0.397 56.862 57.345 -0.144 0.000 1.707 131 W CB 0.418 29.741 29.460 -0.228 0.000 1.782 131 W HN 0.539 nan 8.180 nan 0.000 0.385 132 L N 2.430 123.463 121.223 -0.318 0.000 2.333 132 L HA 0.505 4.849 4.340 0.006 0.000 0.269 132 L C 0.889 177.552 176.870 -0.344 0.000 1.010 132 L CA -0.729 53.949 54.840 -0.271 0.000 0.818 132 L CB 1.647 43.640 42.059 -0.110 0.000 1.306 132 L HN -0.123 nan 8.230 nan 0.000 0.430 133 T N -0.529 113.893 114.554 -0.220 0.000 2.766 133 T HA 0.171 4.525 4.350 0.006 0.000 0.295 133 T C 1.277 175.887 174.700 -0.150 0.000 1.024 133 T CA -0.006 61.983 62.100 -0.184 0.000 1.018 133 T CB 0.684 69.506 68.868 -0.077 0.000 1.002 133 T HN 0.584 nan 8.240 nan 0.000 0.532 134 R N 0.409 120.828 120.500 -0.135 0.000 2.093 134 R HA 0.030 4.374 4.340 0.006 0.000 0.224 134 R C 2.504 178.744 176.300 -0.100 0.000 1.101 134 R CA 0.692 56.730 56.100 -0.103 0.000 0.979 134 R CB -0.025 30.223 30.300 -0.087 0.000 0.877 134 R HN 0.418 nan 8.270 nan 0.000 0.441 135 K N 0.877 121.198 120.400 -0.133 0.000 2.044 135 K HA -0.185 4.139 4.320 0.006 0.000 0.210 135 K C 2.049 178.495 176.600 -0.256 0.000 1.049 135 K CA 1.189 57.362 56.287 -0.191 0.000 0.927 135 K CB -0.488 31.868 32.500 -0.239 0.000 0.713 135 K HN 0.097 nan 8.250 nan 0.000 0.443 136 L N 0.896 121.965 121.223 -0.256 0.000 2.027 136 L HA -0.085 4.258 4.340 0.006 0.000 0.206 136 L C 2.239 179.157 176.870 0.079 0.000 1.074 136 L CA 1.919 56.661 54.840 -0.163 0.000 0.745 136 L CB -0.768 41.284 42.059 -0.013 0.000 0.898 136 L HN 0.165 nan 8.230 nan 0.000 0.433 137 A N -0.956 121.894 122.820 0.049 0.000 1.940 137 A HA -0.326 3.998 4.320 0.006 0.000 0.219 137 A C 2.295 179.942 177.584 0.106 0.000 1.176 137 A CA 2.002 54.093 52.037 0.090 0.000 0.631 137 A CB -0.760 18.240 19.000 0.000 0.000 0.814 137 A HN 0.683 nan 8.150 nan 0.000 0.446 138 Q N -0.431 119.390 119.800 0.035 0.000 2.050 138 Q HA -0.223 4.120 4.340 0.006 0.000 0.202 138 Q C 1.873 177.913 176.000 0.066 0.000 0.980 138 Q CA 1.773 57.596 55.803 0.032 0.000 0.840 138 Q CB -0.228 28.502 28.738 -0.013 0.000 0.898 138 Q HN 0.674 nan 8.270 nan 0.000 0.424 139 E N -0.199 120.033 120.200 0.052 0.000 2.058 139 E HA -0.224 4.129 4.350 0.006 0.000 0.194 139 E C 1.931 178.628 176.600 0.162 0.000 0.997 139 E CA 1.311 57.773 56.400 0.104 0.000 0.801 139 E CB -0.478 29.255 29.700 0.054 0.000 0.746 139 E HN 0.485 nan 8.360 nan 0.000 0.450 140 Y N 0.964 121.340 120.300 0.125 0.000 2.053 140 Y HA -0.224 4.330 4.550 0.005 0.000 0.277 140 Y C 2.492 178.335 175.900 -0.096 0.000 1.159 140 Y CA 1.534 59.563 58.100 -0.117 0.000 1.125 140 Y CB -0.476 38.004 38.460 0.034 0.000 0.969 140 Y HN -0.016 nan 8.280 nan 0.000 0.492 141 I N -1.272 119.425 120.570 0.213 0.000 2.226 141 I HA -0.320 3.853 4.170 0.006 0.000 0.245 141 I C 2.031 178.214 176.117 0.110 0.000 1.100 141 I CA 0.888 62.287 61.300 0.165 0.000 1.374 141 I CB -0.379 37.689 38.000 0.113 0.000 1.057 141 I HN 0.181 nan 8.210 nan 0.000 0.413 142 L N -0.011 121.261 121.223 0.081 0.000 2.046 142 L HA -0.260 4.084 4.340 0.006 0.000 0.208 142 L C 2.571 179.467 176.870 0.043 0.000 1.077 142 L CA 2.016 56.890 54.840 0.056 0.000 0.747 142 L CB -1.129 40.963 42.059 0.054 0.000 0.896 142 L HN 0.313 nan 8.230 nan 0.000 0.432 143 H N -2.380 116.627 119.070 -0.105 0.000 2.326 143 H HA -0.213 4.348 4.556 0.007 0.000 0.301 143 H C 2.080 177.316 175.328 -0.154 0.000 1.081 143 H CA 1.911 57.836 56.048 -0.204 0.000 1.334 143 H CB -0.044 29.428 29.762 -0.483 0.000 1.385 143 H HN 0.228 nan 8.280 nan 0.000 0.504 144 Y N 0.546 120.850 120.300 0.006 0.000 2.200 144 Y HA -0.058 4.495 4.550 0.006 0.000 0.290 144 Y C 2.864 178.726 175.900 -0.064 0.000 1.137 144 Y CA 1.338 59.418 58.100 -0.032 0.000 1.163 144 Y CB -0.560 37.922 38.460 0.036 0.000 0.988 144 Y HN 0.176 nan 8.280 nan 0.000 0.518 145 R N -0.031 120.550 120.500 0.136 0.000 2.152 145 R HA -0.057 4.287 4.340 0.006 0.000 0.232 145 R C 1.796 178.104 176.300 0.012 0.000 1.117 145 R CA 0.910 57.047 56.100 0.061 0.000 0.981 145 R CB -0.237 30.095 30.300 0.054 0.000 0.870 145 R HN 0.222 nan 8.270 nan 0.000 0.451 146 A N -0.934 121.873 122.820 -0.021 0.000 2.302 146 A HA 0.282 4.606 4.320 0.006 0.000 0.219 146 A C 1.258 178.796 177.584 -0.078 0.000 1.243 146 A CA 0.648 52.653 52.037 -0.054 0.000 0.856 146 A CB -0.061 18.893 19.000 -0.077 0.000 0.893 146 A HN 0.516 nan 8.150 nan 0.000 0.491 147 G N -0.256 108.508 108.800 -0.060 0.000 2.308 147 G HA2 -0.269 3.695 3.960 0.006 0.000 0.221 147 G HA3 -0.269 3.695 3.960 0.006 0.000 0.221 147 G C 0.027 174.872 174.900 -0.091 0.000 1.032 147 G CA 0.005 45.067 45.100 -0.064 0.000 0.623 147 G HN 0.612 nan 8.290 nan 0.000 0.506 148 N N 1.345 119.909 118.700 -0.226 0.000 2.513 148 N HA 0.490 5.234 4.740 0.006 0.000 0.268 148 N C 1.244 176.712 175.510 -0.070 0.000 1.180 148 N CA 0.614 53.486 53.050 -0.298 0.000 0.948 148 N CB 1.568 39.609 38.487 -0.743 0.000 1.083 148 N HN 0.518 nan 8.380 nan 0.000 0.455 149 S N 0.204 115.946 115.700 0.069 0.000 2.517 149 S HA 0.198 4.672 4.470 0.006 0.000 0.228 149 S C 0.618 175.376 174.600 0.262 0.000 1.060 149 S CA -0.157 58.175 58.200 0.220 0.000 0.937 149 S CB 0.245 63.509 63.200 0.107 0.000 0.840 149 S HN 0.260 nan 8.310 nan 0.000 0.546 150 V N 2.958 122.960 119.914 0.146 0.000 2.815 150 V HA 0.596 4.719 4.120 0.006 0.000 0.314 150 V C -0.723 175.425 176.094 0.090 0.000 1.064 150 V CA -0.921 61.437 62.300 0.095 0.000 0.952 150 V CB 2.029 33.862 31.823 0.016 0.000 1.020 150 V HN 0.473 nan 8.190 nan 0.000 0.439 151 V N 1.236 121.181 119.914 0.052 0.000 2.350 151 V HA 0.444 4.568 4.120 0.006 0.000 0.276 151 V C 0.297 176.354 176.094 -0.062 0.000 1.028 151 V CA -0.395 61.926 62.300 0.035 0.000 0.860 151 V CB 0.886 32.735 31.823 0.044 0.000 0.990 151 V HN 0.865 nan 8.190 nan 0.000 0.453 152 T N 4.590 119.088 114.554 -0.093 0.000 2.853 152 T HA 0.277 4.630 4.350 0.006 0.000 0.298 152 T C 0.767 175.403 174.700 -0.107 0.000 0.978 152 T CA 0.679 62.674 62.100 -0.176 0.000 1.152 152 T CB 0.221 68.906 68.868 -0.305 0.000 0.914 152 T HN 1.324 nan 8.240 nan 0.000 0.539 153 S N 4.608 120.265 115.700 -0.071 0.000 2.632 153 S HA 0.295 4.768 4.470 0.006 0.000 0.267 153 S C 1.134 175.810 174.600 0.126 0.000 1.193 153 S CA -0.578 57.632 58.200 0.016 0.000 1.003 153 S CB 0.695 63.897 63.200 0.003 0.000 1.073 153 S HN 0.687 nan 8.310 nan 0.000 0.553 154 Q N -0.156 119.728 119.800 0.140 0.000 2.204 154 Q HA 0.172 4.516 4.340 0.006 0.000 0.198 154 Q C 2.238 178.350 176.000 0.186 0.000 0.946 154 Q CA 1.175 57.061 55.803 0.138 0.000 0.859 154 Q CB -0.530 28.257 28.738 0.082 0.000 0.946 154 Q HN 0.812 nan 8.270 nan 0.000 0.474 155 M N -0.684 119.057 119.600 0.235 0.000 2.108 155 M HA -0.215 4.269 4.480 0.006 0.000 0.261 155 M C 2.051 178.488 176.300 0.228 0.000 1.066 155 M CA 1.621 57.037 55.300 0.194 0.000 1.107 155 M CB -0.875 31.831 32.600 0.176 0.000 1.356 155 M HN 0.121 nan 8.290 nan 0.000 0.406 156 Y N 1.731 122.190 120.300 0.266 0.000 1.993 156 Y HA -0.339 4.214 4.550 0.005 0.000 0.267 156 Y C 2.638 178.609 175.900 0.118 0.000 1.155 156 Y CA 2.216 60.459 58.100 0.239 0.000 1.105 156 Y CB -0.434 38.189 38.460 0.271 0.000 0.960 156 Y HN 0.207 nan 8.280 nan 0.000 0.486 157 A N 0.298 123.455 122.820 0.561 0.000 2.093 157 A HA -0.252 4.072 4.320 0.006 0.000 0.222 157 A C 1.908 179.584 177.584 0.153 0.000 1.162 157 A CA 2.059 54.318 52.037 0.370 0.000 0.655 157 A CB -0.686 18.450 19.000 0.227 0.000 0.805 157 A HN 0.656 nan 8.150 nan 0.000 0.461 158 K N -0.709 119.751 120.400 0.100 0.000 2.444 158 K HA 0.285 4.609 4.320 0.006 0.000 0.193 158 K C -0.171 176.418 176.600 -0.019 0.000 1.024 158 K CA -0.094 56.215 56.287 0.036 0.000 1.077 158 K CB -0.014 32.506 32.500 0.033 0.000 0.833 158 K HN 0.428 nan 8.250 nan 0.000 0.517 159 L N 1.324 122.503 121.223 -0.074 0.000 2.379 159 L HA 0.153 4.497 4.340 0.006 0.000 0.269 159 L C 1.031 177.842 176.870 -0.098 0.000 1.084 159 L CA -0.704 54.062 54.840 -0.124 0.000 0.802 159 L CB 1.157 43.072 42.059 -0.240 0.000 1.175 159 L HN 0.074 nan 8.230 nan 0.000 0.448 160 T N -1.217 113.293 114.554 -0.072 0.000 2.802 160 T HA 0.054 4.407 4.350 0.006 0.000 0.305 160 T C 1.150 175.807 174.700 -0.072 0.000 1.053 160 T CA -0.413 61.659 62.100 -0.047 0.000 1.058 160 T CB 0.927 69.786 68.868 -0.016 0.000 0.988 160 T HN 0.461 nan 8.240 nan 0.000 0.539 161 K N 0.763 121.136 120.400 -0.044 0.000 2.032 161 K HA -0.012 4.312 4.320 0.006 0.000 0.209 161 K C 2.543 179.091 176.600 -0.086 0.000 1.048 161 K CA 1.190 57.451 56.287 -0.044 0.000 0.927 161 K CB -0.523 31.969 32.500 -0.014 0.000 0.712 161 K HN 0.455 nan 8.250 nan 0.000 0.441 162 R N 1.232 121.659 120.500 -0.122 0.000 2.103 162 R HA -0.136 4.208 4.340 0.006 0.000 0.234 162 R C 2.118 178.257 176.300 -0.268 0.000 1.132 162 R CA 1.736 57.687 56.100 -0.250 0.000 0.925 162 R CB -0.641 29.393 30.300 -0.443 0.000 0.842 162 R HN 0.472 nan 8.270 nan 0.000 0.430 163 E N 0.422 120.488 120.200 -0.223 0.000 2.070 163 E HA -0.265 4.089 4.350 0.006 0.000 0.197 163 E C 2.209 178.690 176.600 -0.199 0.000 1.004 163 E CA 1.437 57.728 56.400 -0.181 0.000 0.805 163 E CB -0.158 29.469 29.700 -0.121 0.000 0.744 163 E HN 0.465 nan 8.360 nan 0.000 0.451 164 Q N 0.643 120.305 119.800 -0.230 0.000 1.993 164 Q HA -0.222 4.121 4.340 0.006 0.000 0.202 164 Q C 2.320 178.265 176.000 -0.092 0.000 0.984 164 Q CA 1.687 57.313 55.803 -0.294 0.000 0.837 164 Q CB -0.087 28.503 28.738 -0.247 0.000 0.902 164 Q HN 0.326 nan 8.270 nan 0.000 0.423 165 Q N 0.239 120.003 119.800 -0.059 0.000 2.077 165 Q HA -0.193 4.151 4.340 0.006 0.000 0.206 165 Q C 2.101 178.077 176.000 -0.039 0.000 0.989 165 Q CA 1.442 57.229 55.803 -0.027 0.000 0.853 165 Q CB -0.270 28.437 28.738 -0.052 0.000 0.907 165 Q HN 0.425 nan 8.270 nan 0.000 0.418 166 I N -0.178 120.337 120.570 -0.090 0.000 2.335 166 I HA -0.260 3.914 4.170 0.006 0.000 0.251 166 I C 2.138 178.249 176.117 -0.010 0.000 1.129 166 I CA 0.648 61.905 61.300 -0.072 0.000 1.402 166 I CB -0.117 37.812 38.000 -0.118 0.000 1.069 166 I HN 0.224 nan 8.210 nan 0.000 0.424 167 I N 0.862 121.431 120.570 -0.001 0.000 2.235 167 I HA -0.203 3.971 4.170 0.006 0.000 0.241 167 I C 2.322 178.530 176.117 0.151 0.000 1.085 167 I CA 1.525 62.872 61.300 0.080 0.000 1.378 167 I CB -0.382 37.658 38.000 0.067 0.000 1.076 167 I HN 0.023 nan 8.210 nan 0.000 0.415 168 K N 0.185 120.691 120.400 0.176 0.000 2.032 168 K HA -0.245 4.078 4.320 0.006 0.000 0.218 168 K C 1.994 178.656 176.600 0.105 0.000 1.054 168 K CA 2.274 58.667 56.287 0.177 0.000 0.941 168 K CB -0.748 31.850 32.500 0.164 0.000 0.720 168 K HN 0.312 nan 8.250 nan 0.000 0.449 169 L N 0.986 122.248 121.223 0.065 0.000 2.127 169 L HA -0.173 4.171 4.340 0.006 0.000 0.211 169 L C 2.488 179.387 176.870 0.049 0.000 1.089 169 L CA 0.765 55.628 54.840 0.038 0.000 0.757 169 L CB -0.525 41.537 42.059 0.005 0.000 0.899 169 L HN 0.251 nan 8.230 nan 0.000 0.434 170 L N 0.239 121.503 121.223 0.069 0.000 2.083 170 L HA -0.115 4.229 4.340 0.006 0.000 0.209 170 L C 2.151 179.073 176.870 0.087 0.000 1.083 170 L CA 1.589 56.477 54.840 0.081 0.000 0.752 170 L CB -0.626 41.499 42.059 0.110 0.000 0.899 170 L HN 0.374 nan 8.230 nan 0.000 0.433 171 G N -1.983 106.881 108.800 0.107 0.000 3.061 171 G HA2 -0.064 3.899 3.960 0.006 0.000 0.208 171 G HA3 -0.064 3.899 3.960 0.006 0.000 0.208 171 G C 0.970 175.904 174.900 0.058 0.000 1.175 171 G CA 0.321 45.478 45.100 0.094 0.000 0.812 171 G HN 0.379 nan 8.290 nan 0.000 0.523 172 S N -0.399 115.331 115.700 0.051 0.000 2.650 172 S HA 0.369 4.842 4.470 0.006 0.000 0.240 172 S C 1.552 176.170 174.600 0.030 0.000 1.007 172 S CA 0.114 58.335 58.200 0.035 0.000 0.984 172 S CB 0.644 63.863 63.200 0.030 0.000 0.910 172 S HN 0.914 nan 8.310 nan 0.000 0.509 173 G N 2.183 111.004 108.800 0.034 0.000 2.321 173 G HA2 -0.224 3.740 3.960 0.006 0.000 0.287 173 G HA3 -0.224 3.740 3.960 0.006 0.000 0.287 173 G C 0.243 175.159 174.900 0.026 0.000 1.018 173 G CA 0.250 45.368 45.100 0.030 0.000 0.855 173 G HN 0.856 nan 8.290 nan 0.000 0.507 174 A N -0.492 122.344 122.820 0.026 0.000 2.332 174 A HA 0.796 5.120 4.320 0.006 0.000 0.258 174 A C 0.968 178.565 177.584 0.022 0.000 1.087 174 A CA 0.876 52.924 52.037 0.018 0.000 0.802 174 A CB 0.810 19.816 19.000 0.009 0.000 1.042 174 A HN 1.722 nan 8.150 nan 0.000 0.489 175 S N 0.192 115.902 115.700 0.016 0.000 2.645 175 S HA 0.139 4.613 4.470 0.006 0.000 0.266 175 S C 1.211 175.822 174.600 0.018 0.000 1.258 175 S CA -0.363 57.849 58.200 0.020 0.000 0.990 175 S CB 0.326 63.536 63.200 0.017 0.000 0.967 175 S HN 0.693 nan 8.310 nan 0.000 0.556 176 N N 1.422 120.137 118.700 0.024 0.000 2.011 176 N HA -0.127 4.616 4.740 0.006 0.000 0.199 176 N C 1.593 177.108 175.510 0.008 0.000 1.047 176 N CA 2.131 55.192 53.050 0.019 0.000 0.863 176 N CB -0.949 37.553 38.487 0.024 0.000 1.056 176 N HN 0.612 nan 8.380 nan 0.000 0.427 177 I N 1.580 122.156 120.570 0.009 0.000 2.118 177 I HA -0.265 3.909 4.170 0.006 0.000 0.241 177 I C 2.037 178.150 176.117 -0.006 0.000 1.070 177 I CA 1.408 62.711 61.300 0.005 0.000 1.327 177 I CB -0.471 37.535 38.000 0.010 0.000 1.034 177 I HN 0.265 nan 8.210 nan 0.000 0.405 178 E N 0.006 120.202 120.200 -0.006 0.000 2.209 178 E HA -0.199 4.154 4.350 0.006 0.000 0.196 178 E C 2.323 178.899 176.600 -0.040 0.000 0.993 178 E CA 1.110 57.499 56.400 -0.017 0.000 0.819 178 E CB -0.136 29.560 29.700 -0.008 0.000 0.745 178 E HN 0.523 nan 8.360 nan 0.000 0.477 179 I N 0.665 121.214 120.570 -0.034 0.000 2.235 179 I HA -0.166 4.007 4.170 0.006 0.000 0.241 179 I C 2.440 178.506 176.117 -0.084 0.000 1.085 179 I CA 0.632 61.898 61.300 -0.056 0.000 1.378 179 I CB -0.201 37.780 38.000 -0.033 0.000 1.076 179 I HN 0.053 nan 8.210 nan 0.000 0.415 180 A N 0.112 122.902 122.820 -0.051 0.000 2.084 180 A HA -0.262 4.061 4.320 0.006 0.000 0.221 180 A C 1.592 179.133 177.584 -0.072 0.000 1.161 180 A CA 2.187 54.199 52.037 -0.043 0.000 0.653 180 A CB -0.552 18.445 19.000 -0.005 0.000 0.802 180 A HN 0.394 nan 8.150 nan 0.000 0.457 181 D N -1.512 118.835 120.400 -0.089 0.000 2.360 181 D HA 0.107 4.750 4.640 0.006 0.000 0.210 181 D C 1.654 177.790 176.300 -0.274 0.000 1.047 181 D CA 0.627 54.566 54.000 -0.101 0.000 0.854 181 D CB 0.186 40.967 40.800 -0.032 0.000 0.936 181 D HN 0.466 nan 8.370 nan 0.000 0.514 182 K N -0.384 119.810 120.400 -0.342 0.000 2.348 182 K HA 0.260 4.584 4.320 0.006 0.000 0.194 182 K C 1.394 177.506 176.600 -0.813 0.000 1.052 182 K CA 0.177 56.176 56.287 -0.480 0.000 1.004 182 K CB 0.832 33.188 32.500 -0.240 0.000 0.873 182 K HN 0.074 nan 8.250 nan 0.000 0.523 183 L N -0.032 120.819 121.223 -0.620 0.000 2.616 183 L HA 0.250 4.593 4.340 0.006 0.000 0.229 183 L C -0.538 176.111 176.870 -0.369 0.000 1.110 183 L CA -0.142 54.407 54.840 -0.485 0.000 0.884 183 L CB -0.009 41.935 42.059 -0.192 0.000 1.115 183 L HN 0.091 nan 8.230 nan 0.000 0.481 184 F N -0.674 119.277 119.950 0.003 0.000 2.685 184 F HA -0.191 4.337 4.527 0.002 0.000 0.336 184 F C -0.402 175.403 175.800 0.007 0.000 1.061 184 F CA -0.385 57.618 58.000 0.005 0.000 1.118 184 F CB -1.919 37.083 39.000 0.004 0.000 1.436 184 F HN -0.168 nan 8.300 nan 0.000 0.816 185 V N -0.384 119.591 119.914 0.101 0.000 3.188 185 V HA 0.590 4.713 4.120 0.006 0.000 0.305 185 V C 0.069 176.196 176.094 0.056 0.000 1.232 185 V CA -0.792 61.554 62.300 0.077 0.000 1.043 185 V CB 2.124 33.978 31.823 0.051 0.000 1.068 185 V HN 0.479 nan 8.190 nan 0.000 0.439 186 S N 0.843 116.574 115.700 0.051 0.000 2.552 186 S HA 0.001 4.475 4.470 0.006 0.000 0.289 186 S C 1.124 175.742 174.600 0.029 0.000 1.304 186 S CA 0.749 58.971 58.200 0.036 0.000 1.063 186 S CB 0.565 63.782 63.200 0.028 0.000 0.848 186 S HN 0.920 nan 8.310 nan 0.000 0.499 187 E N 3.450 123.663 120.200 0.022 0.000 2.058 187 E HA -0.254 4.099 4.350 0.006 0.000 0.194 187 E C 1.202 177.811 176.600 0.015 0.000 0.997 187 E CA 1.475 57.885 56.400 0.017 0.000 0.801 187 E CB -0.270 29.438 29.700 0.014 0.000 0.746 187 E HN 0.804 nan 8.360 nan 0.000 0.450 188 N N -0.101 118.604 118.700 0.009 0.000 2.430 188 N HA -0.091 4.652 4.740 0.006 0.000 0.186 188 N C 1.448 176.955 175.510 -0.004 0.000 1.032 188 N CA 1.260 54.308 53.050 -0.003 0.000 0.893 188 N CB -0.277 38.204 38.487 -0.011 0.000 0.957 188 N HN 0.199 nan 8.380 nan 0.000 0.442 189 T N -0.451 114.114 114.554 0.019 0.000 2.735 189 T HA -0.058 4.295 4.350 0.006 0.000 0.256 189 T C 2.065 176.830 174.700 0.109 0.000 1.042 189 T CA 0.966 63.094 62.100 0.046 0.000 1.147 189 T CB -0.654 68.267 68.868 0.088 0.000 0.865 189 T HN 0.096 nan 8.240 nan 0.000 0.421 190 V N 2.027 122.003 119.914 0.103 0.000 2.324 190 V HA -0.229 3.894 4.120 0.006 0.000 0.250 190 V C 2.378 178.505 176.094 0.056 0.000 1.060 190 V CA 2.350 64.707 62.300 0.095 0.000 1.042 190 V CB -0.625 31.215 31.823 0.028 0.000 0.650 190 V HN 0.449 nan 8.190 nan 0.000 0.450 191 K N -0.713 119.698 120.400 0.018 0.000 2.152 191 K HA -0.179 4.145 4.320 0.006 0.000 0.206 191 K C 1.934 178.503 176.600 -0.052 0.000 1.048 191 K CA 2.139 58.416 56.287 -0.017 0.000 0.933 191 K CB -0.267 32.226 32.500 -0.011 0.000 0.721 191 K HN 0.698 nan 8.250 nan 0.000 0.447 192 T N -0.276 114.242 114.554 -0.061 0.000 2.937 192 T HA -0.016 4.337 4.350 0.006 0.000 0.260 192 T C 1.514 176.126 174.700 -0.146 0.000 1.051 192 T CA 0.527 62.551 62.100 -0.127 0.000 1.141 192 T CB -0.248 68.511 68.868 -0.181 0.000 0.879 192 T HN 0.299 nan 8.240 nan 0.000 0.459 193 H N 1.382 120.396 119.070 -0.093 0.000 2.321 193 H HA 0.059 4.619 4.556 0.007 0.000 0.300 193 H C 2.388 177.608 175.328 -0.181 0.000 1.087 193 H CA 1.125 57.108 56.048 -0.108 0.000 1.319 193 H CB -0.506 29.204 29.762 -0.087 0.000 1.379 193 H HN 0.255 nan 8.280 nan 0.000 0.501 194 L N -0.181 120.986 121.223 -0.093 0.000 2.013 194 L HA -0.279 4.064 4.340 0.006 0.000 0.212 194 L C 2.623 179.007 176.870 -0.810 0.000 1.073 194 L CA 1.776 56.391 54.840 -0.375 0.000 0.753 194 L CB -0.653 41.220 42.059 -0.309 0.000 0.890 194 L HN 0.349 nan 8.230 nan 0.000 0.432 195 H N 0.262 118.949 119.070 -0.639 0.000 2.387 195 H HA -0.163 4.396 4.556 0.006 0.000 0.299 195 H C 2.122 177.211 175.328 -0.399 0.000 1.099 195 H CA 2.004 57.695 56.048 -0.594 0.000 1.315 195 H CB 0.191 29.776 29.762 -0.296 0.000 1.380 195 H HN 0.333 nan 8.280 nan 0.000 0.513 196 N N -0.094 118.501 118.700 -0.176 0.000 2.109 196 N HA -0.126 4.618 4.740 0.006 0.000 0.188 196 N C 2.085 177.498 175.510 -0.162 0.000 1.034 196 N CA 1.339 54.317 53.050 -0.120 0.000 0.846 196 N CB -0.666 37.784 38.487 -0.063 0.000 1.010 196 N HN 0.214 nan 8.380 nan 0.000 0.425 197 V N 1.615 121.419 119.914 -0.183 0.000 2.660 197 V HA -0.181 3.942 4.120 0.006 0.000 0.257 197 V C 1.669 177.746 176.094 -0.028 0.000 1.088 197 V CA 1.044 63.271 62.300 -0.122 0.000 1.106 197 V CB -0.846 30.914 31.823 -0.105 0.000 0.686 197 V HN 0.119 nan 8.190 nan 0.000 0.481 198 F N 0.049 119.867 119.950 -0.221 0.000 2.494 198 F HA 0.012 4.542 4.527 0.005 0.000 0.298 198 F C 1.193 176.842 175.800 -0.252 0.000 1.106 198 F CA 0.459 58.306 58.000 -0.256 0.000 1.452 198 F CB -0.485 38.357 39.000 -0.263 0.000 1.085 198 F HN 0.170 nan 8.300 nan 0.000 0.569 199 K N 0.052 120.425 120.400 -0.045 0.000 2.345 199 K HA 0.266 4.589 4.320 0.006 0.000 0.255 199 K C 0.547 177.085 176.600 -0.102 0.000 0.934 199 K CA -0.395 55.841 56.287 -0.085 0.000 0.801 199 K CB 1.878 34.335 32.500 -0.072 0.000 1.137 199 K HN -0.031 nan 8.250 nan 0.000 0.424 200 K N 1.766 122.101 120.400 -0.109 0.000 2.458 200 K HA 0.100 4.424 4.320 0.006 0.000 0.194 200 K C 1.589 178.092 176.600 -0.162 0.000 1.024 200 K CA 0.099 56.323 56.287 -0.104 0.000 1.108 200 K CB -0.158 32.301 32.500 -0.069 0.000 0.846 200 K HN 0.578 nan 8.250 nan 0.000 0.518 201 I N -1.465 118.942 120.570 -0.272 0.000 2.657 201 I HA -0.207 3.967 4.170 0.006 0.000 0.261 201 I C 0.009 175.903 176.117 -0.370 0.000 1.212 201 I CA 1.140 62.136 61.300 -0.506 0.000 1.453 201 I CB -0.407 36.996 38.000 -0.995 0.000 1.092 201 I HN 0.266 nan 8.210 nan 0.000 0.452 202 N N 0.332 118.895 118.700 -0.228 0.000 2.815 202 N HA -0.137 4.607 4.740 0.006 0.000 0.248 202 N C -0.089 175.306 175.510 -0.192 0.000 1.110 202 N CA 0.494 53.448 53.050 -0.161 0.000 0.699 202 N CB -0.956 37.467 38.487 -0.106 0.000 1.040 202 N HN 0.725 nan 8.380 nan 0.000 0.555 203 A N 0.555 123.199 122.820 -0.293 0.000 2.302 203 A HA 0.261 4.584 4.320 0.006 0.000 0.295 203 A C 1.201 178.528 177.584 -0.429 0.000 1.235 203 A CA -0.326 51.455 52.037 -0.427 0.000 0.876 203 A CB 0.518 19.065 19.000 -0.755 0.000 1.133 203 A HN 0.363 nan 8.150 nan 0.000 0.533 204 K N 1.283 121.523 120.400 -0.268 0.000 2.360 204 K HA -0.112 4.211 4.320 0.006 0.000 0.201 204 K C 0.263 176.736 176.600 -0.212 0.000 1.046 204 K CA 1.321 57.493 56.287 -0.190 0.000 0.945 204 K CB -0.230 32.200 32.500 -0.118 0.000 0.750 204 K HN 0.946 nan 8.250 nan 0.000 0.464 205 N N -1.979 116.493 118.700 -0.380 0.000 3.373 205 N HA 0.011 4.754 4.740 0.006 0.000 0.275 205 N C -0.080 175.133 175.510 -0.493 0.000 1.489 205 N CA -0.833 52.024 53.050 -0.321 0.000 0.872 205 N CB 0.525 38.956 38.487 -0.093 0.000 1.555 205 N HN -0.303 nan 8.380 nan 0.000 0.500 206 R N -0.948 119.450 120.500 -0.170 0.000 2.092 206 R HA 0.026 4.369 4.340 0.006 0.000 0.231 206 R C 1.364 177.624 176.300 -0.067 0.000 1.119 206 R CA 0.995 57.073 56.100 -0.036 0.000 0.970 206 R CB -0.402 29.982 30.300 0.140 0.000 0.864 206 R HN 0.527 nan 8.270 nan 0.000 0.440 207 L N 1.591 122.780 121.223 -0.057 0.000 1.989 207 L HA -0.233 4.110 4.340 0.006 0.000 0.211 207 L C 2.291 179.127 176.870 -0.056 0.000 1.071 207 L CA 1.836 56.652 54.840 -0.040 0.000 0.749 207 L CB -0.659 41.388 42.059 -0.020 0.000 0.890 207 L HN 0.220 nan 8.230 nan 0.000 0.431 208 Q N -0.995 118.752 119.800 -0.088 0.000 2.077 208 Q HA -0.263 4.080 4.340 0.006 0.000 0.206 208 Q C 2.175 178.166 176.000 -0.016 0.000 0.989 208 Q CA 2.001 57.770 55.803 -0.056 0.000 0.853 208 Q CB -0.428 28.242 28.738 -0.113 0.000 0.907 208 Q HN 0.680 nan 8.270 nan 0.000 0.418 209 A N 1.037 123.773 122.820 -0.139 0.000 1.902 209 A HA -0.184 4.140 4.320 0.006 0.000 0.217 209 A C 2.094 179.772 177.584 0.157 0.000 1.181 209 A CA 1.380 53.395 52.037 -0.037 0.000 0.623 209 A CB -0.696 18.216 19.000 -0.147 0.000 0.818 209 A HN 0.367 nan 8.150 nan 0.000 0.443 210 L N 0.067 121.336 121.223 0.077 0.000 2.012 210 L HA -0.151 4.193 4.340 0.006 0.000 0.210 210 L C 2.177 179.088 176.870 0.069 0.000 1.073 210 L CA 2.096 56.985 54.840 0.080 0.000 0.748 210 L CB -0.541 41.534 42.059 0.026 0.000 0.891 210 L HN 0.420 nan 8.230 nan 0.000 0.431 211 I N -1.923 118.659 120.570 0.020 0.000 2.315 211 I HA -0.260 3.914 4.170 0.006 0.000 0.248 211 I C 2.301 178.456 176.117 0.064 0.000 1.117 211 I CA 1.485 62.766 61.300 -0.032 0.000 1.404 211 I CB -0.515 37.427 38.000 -0.098 0.000 1.071 211 I HN 0.525 nan 8.210 nan 0.000 0.419 212 W N 2.029 123.309 121.300 -0.034 0.000 2.318 212 W HA -0.313 4.350 4.660 0.005 0.000 0.313 212 W C 2.592 179.120 176.519 0.015 0.000 1.221 212 W CA 2.302 59.644 57.345 -0.005 0.000 1.266 212 W CB -0.201 29.252 29.460 -0.011 0.000 1.150 212 W HN 0.115 nan 8.180 nan 0.000 0.496 213 A N 0.766 123.811 122.820 0.374 0.000 1.851 213 A HA -0.262 4.062 4.320 0.006 0.000 0.216 213 A C 1.913 179.479 177.584 -0.030 0.000 1.195 213 A CA 2.183 54.366 52.037 0.244 0.000 0.622 213 A CB -0.979 18.200 19.000 0.298 0.000 0.831 213 A HN 0.387 nan 8.150 nan 0.000 0.444 214 K N -0.775 119.619 120.400 -0.010 0.000 2.519 214 K HA -0.096 4.228 4.320 0.006 0.000 0.196 214 K C 1.002 177.555 176.600 -0.078 0.000 1.041 214 K CA 1.098 57.366 56.287 -0.032 0.000 0.954 214 K CB -0.129 32.362 32.500 -0.014 0.000 0.774 214 K HN 0.421 nan 8.250 nan 0.000 0.480 215 N N -0.171 118.424 118.700 -0.175 0.000 2.210 215 N HA 0.046 4.790 4.740 0.006 0.000 0.203 215 N C 0.281 175.590 175.510 -0.334 0.000 1.175 215 N CA 0.235 53.165 53.050 -0.199 0.000 0.894 215 N CB 0.667 39.050 38.487 -0.174 0.000 1.041 215 N HN 0.034 nan 8.380 nan 0.000 0.506 216 N N -0.134 118.248 118.700 -0.531 0.000 2.160 216 N HA 0.183 4.926 4.740 0.006 0.000 0.226 216 N C -1.146 174.092 175.510 -0.453 0.000 1.256 216 N CA 0.005 52.636 53.050 -0.699 0.000 0.890 216 N CB 1.847 39.388 38.487 -1.576 0.000 1.116 216 N HN 0.152 nan 8.380 nan 0.000 0.517 217 I N 0.062 120.472 120.570 -0.266 0.000 2.611 217 I HA 0.563 4.736 4.170 0.006 0.000 0.287 217 I C -1.261 174.800 176.117 -0.093 0.000 1.184 217 I CA -0.541 60.671 61.300 -0.148 0.000 1.054 217 I CB 1.371 39.407 38.000 0.060 0.000 1.257 217 I HN -0.043 nan 8.210 nan 0.000 0.435 218 G N 7.889 116.626 108.800 -0.106 0.000 2.643 218 G HA2 0.624 4.588 3.960 0.006 0.000 0.305 218 G HA3 0.624 4.588 3.960 0.006 0.000 0.305 218 G C -0.320 174.533 174.900 -0.079 0.000 1.387 218 G CA -0.815 44.250 45.100 -0.059 0.000 0.982 218 G HN 0.821 nan 8.290 nan 0.000 0.501 219 I N 0.000 120.539 120.570 -0.051 0.000 2.984 219 I HA 0.000 4.174 4.170 0.006 0.000 0.288 219 I CA 0.000 61.270 61.300 -0.051 0.000 1.566 219 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 219 I HN 0.000 nan 8.210 nan 0.000 0.494