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 1u0k_1_B DATA FIRST_RESID 2 DATA SEQUENCE SRRYWQLDVF AERPLTGNGL AVFDDASALD DAAXQAWTRE LRQFESIFLL DATA SEQUENCE PGDDPRAFRA RIFTLEEELP FAGHPLLGAA ALLHHLRGGD NEQHWTLHLA DATA SEQUENCE SKSVALRSVR AGSGFYAEXD QGRAEFGATP DAGTCRWFAE AFSLSANDLS DATA SEQUENCE GHPPRVVSTG LPYLLLPVTA EALGRARQVN DLQEALDKLG AAFVYLLDVD DATA SEQUENCE GREGRTWDNL GLVEDVATGS AAGPVAAYLV EYGLAARGEP FVLHQGRFLE DATA SEQUENCE RPSRLDVQVA TDGSVRVGGH VQLLARAELL TS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.623 174.600 0.038 0.000 1.055 2 S CA 0.000 58.236 58.200 0.060 0.000 1.107 2 S CB 0.000 63.224 63.200 0.041 0.000 0.593 3 R N 2.035 122.535 120.500 -0.000 0.000 4.608 3 R HA 0.500 4.840 4.340 -0.000 0.000 0.223 3 R C -1.313 174.923 176.300 -0.106 0.000 0.896 3 R CA -1.078 55.014 56.100 -0.014 0.000 0.620 3 R CB 0.729 31.061 30.300 0.053 0.000 1.980 3 R HN 0.502 nan 8.270 nan 0.000 0.357 4 R N 0.257 120.682 120.500 -0.124 0.000 2.584 4 R HA 0.476 4.816 4.340 -0.000 0.000 0.276 4 R C -1.883 174.157 176.300 -0.433 0.000 1.046 4 R CA -0.657 55.251 56.100 -0.321 0.000 0.906 4 R CB 1.918 32.082 30.300 -0.227 0.000 1.215 4 R HN 0.615 nan 8.270 nan 0.000 0.449 5 Y N 0.448 120.265 120.300 -0.804 0.000 2.644 5 Y HA 0.822 5.372 4.550 -0.000 0.000 0.338 5 Y C -1.911 173.560 175.900 -0.715 0.000 1.119 5 Y CA -1.434 56.127 58.100 -0.898 0.000 1.060 5 Y CB 1.232 38.668 38.460 -1.705 0.000 1.294 5 Y HN 0.456 nan 8.280 nan 0.000 0.472 6 W N 0.988 122.131 121.300 -0.261 0.000 2.915 6 W HA 0.596 5.256 4.660 -0.000 0.000 0.337 6 W C -1.036 175.443 176.519 -0.067 0.000 1.102 6 W CA -0.679 56.537 57.345 -0.214 0.000 1.224 6 W CB 2.048 31.390 29.460 -0.197 0.000 1.416 6 W HN 0.536 nan 8.180 nan 0.000 0.503 7 Q N 2.308 122.197 119.800 0.148 0.000 2.303 7 Q HA 0.710 5.050 4.340 -0.000 0.000 0.257 7 Q C -1.634 174.414 176.000 0.080 0.000 0.941 7 Q CA -0.110 55.765 55.803 0.120 0.000 0.931 7 Q CB 0.862 29.655 28.738 0.091 0.000 1.215 7 Q HN 0.518 nan 8.270 nan 0.000 0.437 8 L N 2.527 123.781 121.223 0.052 0.000 2.350 8 L HA 0.599 4.939 4.340 -0.000 0.000 0.260 8 L C -0.963 175.915 176.870 0.014 0.000 1.015 8 L CA -0.699 54.147 54.840 0.011 0.000 0.821 8 L CB 2.401 44.435 42.059 -0.042 0.000 1.370 8 L HN 0.570 nan 8.230 nan 0.000 0.416 9 D N 0.837 121.236 120.400 -0.001 0.000 2.391 9 D HA 0.536 5.176 4.640 -0.000 0.000 0.245 9 D C -0.919 175.357 176.300 -0.040 0.000 1.069 9 D CA -0.177 53.821 54.000 -0.004 0.000 0.831 9 D CB 2.488 43.293 40.800 0.009 0.000 1.204 9 D HN 0.050 nan 8.370 nan 0.000 0.503 10 V N 2.808 122.678 119.914 -0.075 0.000 2.547 10 V HA 0.362 4.482 4.120 -0.000 0.000 0.299 10 V C 0.350 176.355 176.094 -0.149 0.000 1.040 10 V CA -0.686 61.477 62.300 -0.229 0.000 0.913 10 V CB 0.621 32.252 31.823 -0.320 0.000 0.992 10 V HN 0.710 nan 8.190 nan 0.000 0.449 11 F N 1.025 120.946 119.950 -0.049 0.000 3.058 11 F HA -0.190 4.337 4.527 0.000 0.000 0.295 11 F C 0.629 176.432 175.800 0.004 0.000 0.875 11 F CA 0.510 58.485 58.000 -0.042 0.000 1.150 11 F CB -1.229 37.726 39.000 -0.075 0.000 1.175 11 F HN 0.649 nan 8.300 nan 0.000 0.599 12 A N 0.170 123.078 122.820 0.147 0.000 2.291 12 A HA 0.649 4.969 4.320 -0.000 0.000 0.311 12 A C 1.048 178.695 177.584 0.105 0.000 1.224 12 A CA -0.602 51.496 52.037 0.103 0.000 0.821 12 A CB 0.876 19.907 19.000 0.052 0.000 1.172 12 A HN 0.180 nan 8.150 nan 0.000 0.494 13 E N 1.421 121.668 120.200 0.078 0.000 2.358 13 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 13 E C 0.650 177.221 176.600 -0.048 0.000 1.010 13 E CA 0.841 57.245 56.400 0.006 0.000 0.856 13 E CB 0.070 29.784 29.700 0.024 0.000 0.795 13 E HN 0.808 nan 8.360 nan 0.000 0.504 14 R N -0.513 119.978 120.500 -0.015 0.000 2.734 14 R HA 0.501 4.841 4.340 -0.000 0.000 0.271 14 R C -3.130 173.165 176.300 -0.008 0.000 1.021 14 R CA -2.017 54.068 56.100 -0.025 0.000 0.893 14 R CB 0.517 30.802 30.300 -0.025 0.000 1.244 14 R HN -0.313 nan 8.270 nan 0.000 0.464 15 P HA 0.130 nan 4.420 nan 0.000 0.269 15 P C -0.022 177.279 177.300 0.002 0.000 1.215 15 P CA -0.112 62.986 63.100 -0.003 0.000 0.780 15 P CB 0.290 31.987 31.700 -0.006 0.000 0.898 16 L N -2.608 118.620 121.223 0.007 0.000 4.351 16 L HA -0.228 4.112 4.340 -0.000 0.000 0.410 16 L C 0.457 177.332 176.870 0.009 0.000 1.150 16 L CA 0.642 55.488 54.840 0.010 0.000 0.961 16 L CB -2.527 39.536 42.059 0.007 0.000 2.130 16 L HN 0.514 nan 8.230 nan 0.000 0.787 17 T N -1.565 112.995 114.554 0.010 0.000 2.716 17 T HA 0.760 5.110 4.350 -0.000 0.000 0.286 17 T C 0.364 175.075 174.700 0.018 0.000 1.052 17 T CA 0.903 63.009 62.100 0.011 0.000 1.024 17 T CB 1.966 70.839 68.868 0.009 0.000 1.349 17 T HN 1.208 nan 8.240 nan 0.000 0.525 18 G N 2.006 110.819 108.800 0.022 0.000 2.698 18 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.233 18 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.233 18 G C -0.510 174.386 174.900 -0.007 0.000 1.352 18 G CA -0.119 45.002 45.100 0.035 0.000 0.879 18 G HN 0.880 nan 8.290 nan 0.000 0.567 19 N N 1.430 120.109 118.700 -0.035 0.000 2.420 19 N HA 0.506 5.246 4.740 -0.000 0.000 0.249 19 N C 0.847 176.329 175.510 -0.048 0.000 1.033 19 N CA 0.747 53.719 53.050 -0.130 0.000 0.944 19 N CB 0.538 38.773 38.487 -0.422 0.000 1.113 19 N HN 1.108 nan 8.380 nan 0.000 0.502 20 G N 2.141 110.949 108.800 0.013 0.000 2.441 20 G HA2 0.381 4.341 3.960 -0.000 0.000 0.243 20 G HA3 0.381 4.341 3.960 -0.000 0.000 0.243 20 G C -0.589 174.386 174.900 0.124 0.000 1.281 20 G CA 0.022 45.160 45.100 0.063 0.000 0.854 20 G HN 0.544 nan 8.290 nan 0.000 0.560 21 L N 1.565 122.858 121.223 0.118 0.000 2.526 21 L HA 0.731 5.071 4.340 -0.000 0.000 0.263 21 L C -0.185 176.739 176.870 0.090 0.000 0.943 21 L CA -0.582 54.339 54.840 0.135 0.000 0.859 21 L CB 1.929 44.066 42.059 0.129 0.000 1.313 21 L HN 0.807 nan 8.230 nan 0.000 0.406 22 A N 4.410 127.276 122.820 0.077 0.000 2.290 22 A HA 0.789 5.109 4.320 -0.000 0.000 0.310 22 A C -1.120 176.459 177.584 -0.008 0.000 1.202 22 A CA -0.480 51.586 52.037 0.047 0.000 0.837 22 A CB 1.129 20.116 19.000 -0.022 0.000 1.139 22 A HN 0.587 nan 8.150 nan 0.000 0.509 23 V N 2.900 122.813 119.914 -0.002 0.000 2.444 23 V HA 0.368 4.488 4.120 -0.000 0.000 0.294 23 V C -1.164 174.922 176.094 -0.012 0.000 1.022 23 V CA -0.271 62.008 62.300 -0.036 0.000 0.850 23 V CB 0.995 32.771 31.823 -0.078 0.000 0.992 23 V HN 0.714 nan 8.190 nan 0.000 0.426 24 F N 4.483 124.316 119.950 -0.195 0.000 2.371 24 F HA 0.298 4.825 4.527 -0.000 0.000 0.363 24 F C 1.612 177.423 175.800 0.018 0.000 1.122 24 F CA -0.918 57.055 58.000 -0.045 0.000 1.129 24 F CB 1.039 39.981 39.000 -0.097 0.000 1.173 24 F HN 0.718 nan 8.300 nan 0.000 0.489 25 D N 0.385 120.899 120.400 0.190 0.000 2.277 25 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 25 D C -0.082 176.293 176.300 0.125 0.000 0.962 25 D CA 0.743 54.786 54.000 0.072 0.000 0.865 25 D CB 0.370 41.193 40.800 0.038 0.000 0.939 25 D HN 0.336 nan 8.370 nan 0.000 0.510 26 D N -0.020 120.499 120.400 0.199 0.000 2.330 26 D HA 0.340 4.980 4.640 -0.000 0.000 0.249 26 D C -0.577 175.856 176.300 0.221 0.000 1.306 26 D CA -0.673 53.446 54.000 0.199 0.000 0.956 26 D CB 1.219 42.119 40.800 0.166 0.000 1.261 26 D HN 0.017 nan 8.370 nan 0.000 0.544 27 A N 2.138 125.103 122.820 0.242 0.000 2.462 27 A HA 0.187 4.507 4.320 -0.000 0.000 0.261 27 A C 1.765 179.432 177.584 0.139 0.000 1.323 27 A CA -0.099 52.074 52.037 0.228 0.000 0.913 27 A CB 0.002 19.193 19.000 0.319 0.000 1.028 27 A HN 0.378 nan 8.150 nan 0.000 0.511 28 S N 0.026 115.802 115.700 0.127 0.000 2.419 28 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 28 S C 1.723 176.361 174.600 0.063 0.000 1.019 28 S CA 1.452 59.706 58.200 0.090 0.000 0.982 28 S CB -0.029 63.221 63.200 0.085 0.000 0.789 28 S HN 0.848 nan 8.310 nan 0.000 0.490 29 A N 0.090 122.949 122.820 0.066 0.000 2.503 29 A HA 0.488 4.808 4.320 -0.000 0.000 0.263 29 A C 0.215 177.821 177.584 0.036 0.000 1.258 29 A CA -0.307 51.759 52.037 0.048 0.000 0.936 29 A CB 0.167 19.199 19.000 0.054 0.000 1.070 29 A HN 0.343 nan 8.150 nan 0.000 0.522 30 L N 2.050 123.286 121.223 0.021 0.000 2.272 30 L HA 0.317 4.657 4.340 -0.000 0.000 0.289 30 L C -0.429 176.400 176.870 -0.069 0.000 1.032 30 L CA -1.005 53.818 54.840 -0.028 0.000 0.810 30 L CB 1.282 43.291 42.059 -0.083 0.000 1.205 30 L HN 0.409 nan 8.230 nan 0.000 0.422 31 D N 0.709 121.067 120.400 -0.069 0.000 2.371 31 D HA -0.001 4.639 4.640 -0.000 0.000 0.242 31 D C 0.429 176.639 176.300 -0.151 0.000 1.218 31 D CA -0.452 53.501 54.000 -0.080 0.000 0.945 31 D CB 0.855 41.623 40.800 -0.053 0.000 1.137 31 D HN 0.341 nan 8.370 nan 0.000 0.464 32 D N 0.039 120.370 120.400 -0.115 0.000 2.123 32 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 32 D C 1.977 178.117 176.300 -0.266 0.000 0.992 32 D CA 2.223 56.136 54.000 -0.145 0.000 0.833 32 D CB -0.596 40.203 40.800 -0.002 0.000 0.954 32 D HN 0.562 nan 8.370 nan 0.000 0.455 33 A N 0.844 123.556 122.820 -0.181 0.000 1.933 33 A HA 0.130 4.450 4.320 -0.000 0.000 0.218 33 A C 1.579 179.013 177.584 -0.251 0.000 1.175 33 A CA 1.394 53.318 52.037 -0.189 0.000 0.628 33 A CB -0.678 18.250 19.000 -0.120 0.000 0.814 33 A HN 0.277 nan 8.150 nan 0.000 0.444 37 A N 0.012 122.649 122.820 -0.304 0.000 1.898 37 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 37 A C 1.566 178.988 177.584 -0.271 0.000 1.181 37 A CA 1.415 53.283 52.037 -0.281 0.000 0.620 37 A CB -0.884 17.912 19.000 -0.341 0.000 0.819 37 A HN 0.541 nan 8.150 nan 0.000 0.442 38 W N 0.206 121.411 121.300 -0.158 0.000 2.388 38 W HA -0.073 4.587 4.660 -0.000 0.000 0.294 38 W C 2.591 179.109 176.519 -0.002 0.000 1.212 38 W CA 1.578 58.888 57.345 -0.058 0.000 1.271 38 W CB -0.451 28.963 29.460 -0.076 0.000 1.126 38 W HN 0.239 nan 8.180 nan 0.000 0.535 39 T N 0.132 114.813 114.554 0.212 0.000 2.684 39 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 39 T C 1.661 176.418 174.700 0.096 0.000 1.036 39 T CA 1.568 63.779 62.100 0.185 0.000 1.148 39 T CB -0.273 68.695 68.868 0.166 0.000 0.863 39 T HN 0.143 nan 8.240 nan 0.000 0.436 40 R N 0.418 120.929 120.500 0.018 0.000 2.115 40 R HA -0.029 4.311 4.340 -0.000 0.000 0.230 40 R C 2.555 178.852 176.300 -0.005 0.000 1.111 40 R CA 1.108 57.203 56.100 -0.008 0.000 0.976 40 R CB -0.147 30.122 30.300 -0.051 0.000 0.870 40 R HN 0.323 nan 8.270 nan 0.000 0.445 41 E N 1.163 121.351 120.200 -0.019 0.000 2.051 41 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 41 E C 1.680 178.323 176.600 0.073 0.000 0.991 41 E CA 1.274 57.667 56.400 -0.012 0.000 0.799 41 E CB -0.098 29.544 29.700 -0.096 0.000 0.748 41 E HN 0.240 nan 8.360 nan 0.000 0.449 42 L N -0.446 120.852 121.223 0.125 0.000 2.313 42 L HA 0.138 4.478 4.340 -0.000 0.000 0.214 42 L C 0.963 177.891 176.870 0.097 0.000 1.119 42 L CA 0.729 55.637 54.840 0.113 0.000 0.809 42 L CB -0.201 41.903 42.059 0.074 0.000 0.933 42 L HN 0.145 nan 8.230 nan 0.000 0.449 43 R N -1.102 119.451 120.500 0.087 0.000 4.000 43 R HA -0.154 4.186 4.340 -0.000 0.000 0.362 43 R C -0.128 176.236 176.300 0.107 0.000 1.183 43 R CA 0.376 56.523 56.100 0.080 0.000 1.011 43 R CB -1.401 28.942 30.300 0.072 0.000 1.501 43 R HN 0.358 nan 8.270 nan 0.000 0.553 44 Q N 0.110 119.986 119.800 0.127 0.000 2.392 44 Q HA -0.006 4.334 4.340 -0.000 0.000 0.262 44 Q C 0.900 177.028 176.000 0.212 0.000 1.003 44 Q CA 0.243 56.150 55.803 0.172 0.000 0.888 44 Q CB 0.235 29.071 28.738 0.165 0.000 1.260 44 Q HN 0.145 nan 8.270 nan 0.000 0.435 45 F N 1.410 121.439 119.950 0.132 0.000 2.126 45 F HA -0.203 4.323 4.527 -0.001 0.000 0.299 45 F C 0.447 176.353 175.800 0.178 0.000 1.096 45 F CA 1.473 59.558 58.000 0.143 0.000 1.255 45 F CB 0.623 39.698 39.000 0.125 0.000 0.997 45 F HN 0.547 nan 8.300 nan 0.000 0.479 46 E N -1.118 119.333 120.200 0.418 0.000 2.317 46 E HA 0.390 4.739 4.350 -0.000 0.000 0.270 46 E C -1.054 175.671 176.600 0.209 0.000 0.885 46 E CA -0.779 55.788 56.400 0.278 0.000 0.760 46 E CB 2.135 31.971 29.700 0.226 0.000 1.227 46 E HN -0.153 nan 8.360 nan 0.000 0.434 47 S N 1.339 117.160 115.700 0.202 0.000 2.566 47 S HA 0.618 5.087 4.470 -0.000 0.000 0.298 47 S C -0.958 173.682 174.600 0.067 0.000 1.083 47 S CA -0.648 57.612 58.200 0.099 0.000 0.978 47 S CB 1.065 64.327 63.200 0.104 0.000 1.073 47 S HN 0.475 nan 8.310 nan 0.000 0.491 48 I N 1.853 122.328 120.570 -0.158 0.000 2.608 48 I HA 0.623 4.793 4.170 -0.000 0.000 0.295 48 I C -1.978 173.935 176.117 -0.340 0.000 1.049 48 I CA -0.992 60.255 61.300 -0.090 0.000 1.063 48 I CB 1.056 39.020 38.000 -0.060 0.000 1.248 48 I HN 0.527 nan 8.210 nan 0.000 0.424 49 F N 7.069 127.108 119.950 0.148 0.000 2.477 49 F HA 0.534 5.061 4.527 -0.000 0.000 0.335 49 F C -0.613 175.255 175.800 0.113 0.000 1.130 49 F CA -0.528 57.557 58.000 0.141 0.000 0.948 49 F CB 1.615 40.666 39.000 0.085 0.000 1.154 49 F HN 0.112 nan 8.300 nan 0.000 0.439 50 L N 4.580 125.939 121.223 0.228 0.000 2.325 50 L HA 0.705 5.045 4.340 -0.000 0.000 0.278 50 L C -1.043 175.975 176.870 0.247 0.000 1.023 50 L CA -0.976 53.972 54.840 0.179 0.000 0.811 50 L CB 1.788 43.856 42.059 0.015 0.000 1.249 50 L HN 0.458 nan 8.230 nan 0.000 0.431 51 L N 3.737 125.128 121.223 0.281 0.000 2.410 51 L HA 0.526 4.866 4.340 -0.000 0.000 0.270 51 L C -2.355 174.662 176.870 0.245 0.000 0.983 51 L CA -1.570 53.410 54.840 0.235 0.000 0.822 51 L CB 1.906 44.059 42.059 0.156 0.000 1.285 51 L HN 0.324 nan 8.230 nan 0.000 0.409 52 P HA 0.078 nan 4.420 nan 0.000 0.266 52 P C -0.022 177.197 177.300 -0.134 0.000 1.195 52 P CA 0.102 63.172 63.100 -0.049 0.000 0.768 52 P CB 0.818 32.507 31.700 -0.018 0.000 0.838 53 G N 1.905 110.516 108.800 -0.316 0.000 2.630 53 G HA2 0.150 4.110 3.960 -0.000 0.000 0.223 53 G HA3 0.150 4.110 3.960 -0.000 0.000 0.223 53 G C -0.101 174.700 174.900 -0.166 0.000 1.434 53 G CA -0.335 44.650 45.100 -0.192 0.000 1.057 53 G HN 0.362 nan 8.290 nan 0.000 0.570 54 D N 0.193 120.519 120.400 -0.123 0.000 2.460 54 D HA 0.235 4.875 4.640 -0.000 0.000 0.229 54 D C -0.356 175.897 176.300 -0.079 0.000 1.170 54 D CA 0.368 54.316 54.000 -0.088 0.000 0.827 54 D CB 0.535 41.294 40.800 -0.069 0.000 0.973 54 D HN 0.270 nan 8.370 nan 0.000 0.496 55 D N -0.064 120.268 120.400 -0.113 0.000 2.687 55 D HA 0.008 4.648 4.640 -0.000 0.000 0.213 55 D C -2.303 173.911 176.300 -0.144 0.000 1.218 55 D CA -0.923 53.022 54.000 -0.090 0.000 0.768 55 D CB 2.282 43.050 40.800 -0.054 0.000 1.855 55 D HN -0.229 nan 8.370 nan 0.000 0.508 56 P HA 0.046 nan 4.420 nan 0.000 0.230 56 P C 0.710 178.099 177.300 0.149 0.000 1.158 56 P CA 0.484 63.579 63.100 -0.007 0.000 0.769 56 P CB 0.384 32.115 31.700 0.052 0.000 0.807 57 R N -0.813 119.762 120.500 0.125 0.000 2.397 57 R HA 0.425 4.765 4.340 -0.000 0.000 0.241 57 R C 0.442 176.976 176.300 0.391 0.000 0.914 57 R CA -0.148 56.168 56.100 0.360 0.000 1.071 57 R CB 0.747 31.073 30.300 0.044 0.000 1.116 57 R HN 0.053 nan 8.270 nan 0.000 0.524 58 A N 1.017 123.863 122.820 0.043 0.000 2.318 58 A HA 0.706 5.026 4.320 -0.000 0.000 0.317 58 A C -1.063 176.370 177.584 -0.252 0.000 1.159 58 A CA -0.370 51.715 52.037 0.080 0.000 0.799 58 A CB 0.549 19.610 19.000 0.103 0.000 1.194 58 A HN 0.080 nan 8.150 nan 0.000 0.479 59 F N 0.588 120.661 119.950 0.205 0.000 2.576 59 F HA 0.575 5.102 4.527 0.000 0.000 0.313 59 F C 0.525 176.438 175.800 0.189 0.000 1.078 59 F CA -0.550 57.538 58.000 0.147 0.000 0.921 59 F CB 2.199 41.242 39.000 0.072 0.000 1.232 59 F HN 0.553 nan 8.300 nan 0.000 0.459 60 R N 1.291 121.967 120.500 0.292 0.000 2.404 60 R HA 0.824 5.164 4.340 -0.000 0.000 0.291 60 R C -0.793 175.632 176.300 0.208 0.000 1.025 60 R CA -0.733 55.500 56.100 0.222 0.000 0.991 60 R CB 1.338 31.709 30.300 0.119 0.000 1.053 60 R HN 0.720 nan 8.270 nan 0.000 0.479 61 A N 2.697 125.609 122.820 0.154 0.000 2.401 61 A HA 0.677 4.997 4.320 -0.000 0.000 0.310 61 A C -0.904 176.733 177.584 0.088 0.000 1.075 61 A CA -0.968 51.141 52.037 0.120 0.000 0.746 61 A CB 1.422 20.464 19.000 0.069 0.000 1.277 61 A HN 0.509 nan 8.150 nan 0.000 0.425 62 R N 1.472 122.057 120.500 0.142 0.000 2.476 62 R HA 0.546 4.886 4.340 -0.000 0.000 0.305 62 R C -1.540 174.856 176.300 0.158 0.000 0.965 62 R CA -0.309 55.845 56.100 0.091 0.000 0.867 62 R CB 1.242 31.671 30.300 0.215 0.000 1.176 62 R HN 0.686 nan 8.270 nan 0.000 0.447 63 I N 3.626 124.140 120.570 -0.094 0.000 2.378 63 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 63 I C -0.715 175.281 176.117 -0.202 0.000 0.992 63 I CA -0.657 60.636 61.300 -0.011 0.000 1.154 63 I CB 1.101 39.072 38.000 -0.050 0.000 1.315 63 I HN 0.309 nan 8.210 nan 0.000 0.448 64 F N 3.129 123.179 119.950 0.168 0.000 2.520 64 F HA 0.461 4.988 4.527 -0.000 0.000 0.322 64 F C 0.776 176.644 175.800 0.113 0.000 1.103 64 F CA -0.616 57.463 58.000 0.132 0.000 0.926 64 F CB 2.185 41.269 39.000 0.140 0.000 1.154 64 F HN 0.403 nan 8.300 nan 0.000 0.453 65 T N -0.722 113.972 114.554 0.233 0.000 2.849 65 T HA 0.342 4.692 4.350 -0.000 0.000 0.276 65 T C 0.848 175.602 174.700 0.091 0.000 0.971 65 T CA -0.601 61.554 62.100 0.091 0.000 0.949 65 T CB 0.761 69.622 68.868 -0.011 0.000 1.093 65 T HN 0.418 nan 8.240 nan 0.000 0.545 66 L N 0.292 121.494 121.223 -0.036 0.000 2.362 66 L HA 0.112 4.452 4.340 -0.000 0.000 0.219 66 L C 2.454 179.340 176.870 0.026 0.000 1.134 66 L CA 1.462 56.298 54.840 -0.006 0.000 0.807 66 L CB -0.882 41.147 42.059 -0.050 0.000 0.927 66 L HN 0.699 nan 8.230 nan 0.000 0.447 67 E N -0.562 119.663 120.200 0.042 0.000 2.127 67 E HA 0.063 4.413 4.350 -0.000 0.000 0.191 67 E C 0.347 177.014 176.600 0.112 0.000 0.964 67 E CA 0.488 56.932 56.400 0.075 0.000 0.832 67 E CB 0.310 30.067 29.700 0.095 0.000 0.790 67 E HN 0.563 nan 8.360 nan 0.000 0.465 68 E N -0.632 119.661 120.200 0.155 0.000 2.409 68 E HA 0.206 4.556 4.350 -0.000 0.000 0.280 68 E C -1.071 175.625 176.600 0.160 0.000 1.079 68 E CA -0.779 55.722 56.400 0.169 0.000 0.840 68 E CB 0.747 30.527 29.700 0.135 0.000 1.309 68 E HN -0.046 nan 8.360 nan 0.000 0.447 69 E N 1.187 121.401 120.200 0.024 0.000 2.384 69 E HA 0.198 4.548 4.350 -0.000 0.000 0.266 69 E C -0.809 175.701 176.600 -0.150 0.000 1.012 69 E CA -0.203 55.981 56.400 -0.360 0.000 0.901 69 E CB 0.677 30.036 29.700 -0.567 0.000 0.967 69 E HN 0.399 nan 8.360 nan 0.000 0.435 70 L N 7.476 128.602 121.223 -0.162 0.000 2.457 70 L HA 0.290 4.630 4.340 -0.000 0.000 0.252 70 L C -2.080 174.655 176.870 -0.225 0.000 1.132 70 L CA -1.761 53.093 54.840 0.024 0.000 0.938 70 L CB 1.613 43.815 42.059 0.238 0.000 1.246 70 L HN 0.494 nan 8.230 nan 0.000 0.476 71 P HA 0.174 nan 4.420 nan 0.000 0.226 71 P C -0.895 175.839 177.300 -0.944 0.000 1.783 71 P CA 0.209 62.886 63.100 -0.705 0.000 0.980 71 P CB -0.523 30.805 31.700 -0.620 0.000 1.967 72 F N 0.161 120.114 119.950 0.005 0.000 2.588 72 F HA 0.565 5.092 4.527 -0.000 0.000 0.310 72 F C 0.493 176.304 175.800 0.019 0.000 1.082 72 F CA -1.606 56.409 58.000 0.025 0.000 0.929 72 F CB 1.376 40.408 39.000 0.053 0.000 1.254 72 F HN -0.071 nan 8.300 nan 0.000 0.455 73 A N 1.655 124.595 122.820 0.199 0.000 2.522 73 A HA 0.567 4.887 4.320 -0.000 0.000 0.256 73 A C 0.388 178.041 177.584 0.115 0.000 1.086 73 A CA 0.938 53.039 52.037 0.107 0.000 0.763 73 A CB -0.683 18.368 19.000 0.084 0.000 1.024 73 A HN 1.113 nan 8.150 nan 0.000 0.502 74 G N 0.737 109.575 108.800 0.064 0.000 2.634 74 G HA2 0.413 4.373 3.960 -0.000 0.000 0.309 74 G HA3 0.413 4.373 3.960 -0.000 0.000 0.309 74 G C 0.610 175.523 174.900 0.022 0.000 1.299 74 G CA 0.191 45.338 45.100 0.079 0.000 0.798 74 G HN 1.050 nan 8.290 nan 0.000 0.490 75 H N -0.491 118.617 119.070 0.064 0.000 2.390 75 H HA -0.060 4.496 4.556 0.000 0.000 0.298 75 H C -0.846 174.412 175.328 -0.118 0.000 1.106 75 H CA 1.870 57.885 56.048 -0.054 0.000 1.297 75 H CB -1.545 28.243 29.762 0.043 0.000 1.375 75 H HN 0.220 nan 8.280 nan 0.000 0.509 76 P HA -0.085 nan 4.420 nan 0.000 0.219 76 P C 2.025 179.205 177.300 -0.200 0.000 1.146 76 P CA 1.007 63.920 63.100 -0.312 0.000 0.808 76 P CB -0.207 31.317 31.700 -0.293 0.000 0.779 77 L N -1.654 119.470 121.223 -0.165 0.000 2.093 77 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 77 L C 2.381 179.138 176.870 -0.190 0.000 1.085 77 L CA 1.199 55.951 54.840 -0.146 0.000 0.755 77 L CB -0.966 41.040 42.059 -0.087 0.000 0.904 77 L HN -0.010 nan 8.230 nan 0.000 0.435 78 L N -0.308 120.789 121.223 -0.209 0.000 2.046 78 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 78 L C 2.714 179.410 176.870 -0.289 0.000 1.077 78 L CA 1.431 56.111 54.840 -0.267 0.000 0.747 78 L CB -1.214 40.614 42.059 -0.384 0.000 0.896 78 L HN 0.312 nan 8.230 nan 0.000 0.432 79 G N -0.354 108.290 108.800 -0.261 0.000 2.418 79 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 79 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 79 G C 1.792 176.498 174.900 -0.324 0.000 1.158 79 G CA 0.797 45.746 45.100 -0.251 0.000 0.771 79 G HN 0.456 nan 8.290 nan 0.000 0.545 80 A N 1.225 123.853 122.820 -0.320 0.000 1.902 80 A HA 0.249 4.569 4.320 -0.000 0.000 0.217 80 A C 2.823 180.053 177.584 -0.590 0.000 1.181 80 A CA 2.297 54.087 52.037 -0.411 0.000 0.623 80 A CB -0.815 17.984 19.000 -0.335 0.000 0.818 80 A HN 0.776 nan 8.150 nan 0.000 0.443 81 A N -0.126 122.371 122.820 -0.538 0.000 1.902 81 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 81 A C 2.523 179.701 177.584 -0.676 0.000 1.181 81 A CA 2.170 53.784 52.037 -0.705 0.000 0.623 81 A CB -1.065 17.737 19.000 -0.330 0.000 0.818 81 A HN 1.078 nan 8.150 nan 0.000 0.443 82 A N -0.549 121.937 122.820 -0.556 0.000 1.902 82 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 82 A C 2.152 179.134 177.584 -1.004 0.000 1.181 82 A CA 1.793 53.340 52.037 -0.817 0.000 0.623 82 A CB -0.634 18.008 19.000 -0.597 0.000 0.818 82 A HN 0.713 nan 8.150 nan 0.000 0.443 83 L N -0.293 120.483 121.223 -0.745 0.000 2.056 83 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 83 L C 2.250 178.704 176.870 -0.694 0.000 1.078 83 L CA 1.556 55.961 54.840 -0.725 0.000 0.749 83 L CB -0.456 41.181 42.059 -0.703 0.000 0.901 83 L HN 0.397 nan 8.230 nan 0.000 0.433 84 L N -1.224 119.497 121.223 -0.836 0.000 2.083 84 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 84 L C 2.668 179.208 176.870 -0.551 0.000 1.083 84 L CA 1.263 55.537 54.840 -0.944 0.000 0.752 84 L CB -0.918 40.102 42.059 -1.731 0.000 0.899 84 L HN 0.429 nan 8.230 nan 0.000 0.433 85 H N -0.681 118.080 119.070 -0.514 0.000 2.321 85 H HA -0.224 4.332 4.556 -0.000 0.000 0.300 85 H C 2.272 177.583 175.328 -0.029 0.000 1.087 85 H CA 2.147 58.186 56.048 -0.016 0.000 1.319 85 H CB -0.103 29.630 29.762 -0.048 0.000 1.379 85 H HN 0.377 nan 8.280 nan 0.000 0.501 86 H N 0.282 119.226 119.070 -0.211 0.000 2.319 86 H HA -0.099 4.458 4.556 0.000 0.000 0.297 86 H C 2.489 177.778 175.328 -0.065 0.000 1.097 86 H CA 2.213 58.227 56.048 -0.058 0.000 1.285 86 H CB -0.405 29.185 29.762 -0.286 0.000 1.368 86 H HN 0.281 nan 8.280 nan 0.000 0.495 87 L N -0.533 120.535 121.223 -0.258 0.000 2.131 87 L HA -0.030 4.310 4.340 -0.000 0.000 0.206 87 L C 2.835 179.657 176.870 -0.080 0.000 1.087 87 L CA 1.260 55.955 54.840 -0.242 0.000 0.767 87 L CB -0.321 41.605 42.059 -0.221 0.000 0.917 87 L HN 0.254 nan 8.230 nan 0.000 0.441 88 R N 0.427 120.942 120.500 0.026 0.000 2.127 88 R HA 0.084 4.424 4.340 -0.000 0.000 0.217 88 R C 0.809 177.174 176.300 0.108 0.000 1.074 88 R CA 0.831 57.001 56.100 0.118 0.000 0.991 88 R CB 0.152 30.615 30.300 0.271 0.000 0.895 88 R HN 0.330 nan 8.270 nan 0.000 0.450 89 G N -0.815 108.077 108.800 0.154 0.000 2.760 89 G HA2 0.167 4.127 3.960 -0.000 0.000 0.246 89 G HA3 0.167 4.127 3.960 -0.000 0.000 0.246 89 G C -0.143 174.875 174.900 0.198 0.000 1.359 89 G CA -0.465 44.744 45.100 0.181 0.000 0.861 89 G HN 0.883 nan 8.290 nan 0.000 0.541 90 G N -1.430 107.483 108.800 0.189 0.000 2.453 90 G HA2 0.466 4.426 3.960 -0.000 0.000 0.665 90 G HA3 0.466 4.426 3.960 -0.000 0.000 0.665 90 G C -0.134 174.916 174.900 0.250 0.000 1.411 90 G CA 0.717 45.901 45.100 0.140 0.000 0.889 90 G HN 0.914 nan 8.290 nan 0.000 0.651 91 D N -0.331 120.160 120.400 0.152 0.000 2.566 91 D HA 0.008 4.648 4.640 -0.000 0.000 0.253 91 D C 1.468 177.858 176.300 0.150 0.000 0.992 91 D CA 0.193 54.276 54.000 0.140 0.000 0.940 91 D CB 0.391 41.237 40.800 0.077 0.000 1.095 91 D HN 0.394 nan 8.370 nan 0.000 0.480 92 N N 0.976 119.741 118.700 0.109 0.000 2.383 92 N HA -0.034 4.706 4.740 -0.000 0.000 0.288 92 N C -0.141 175.446 175.510 0.129 0.000 1.320 92 N CA -0.313 52.793 53.050 0.094 0.000 0.941 92 N CB 0.925 39.446 38.487 0.056 0.000 1.078 92 N HN -0.125 nan 8.380 nan 0.000 0.509 93 E N 0.622 120.863 120.200 0.067 0.000 2.376 93 E HA -0.035 4.315 4.350 -0.000 0.000 0.266 93 E C -0.811 175.721 176.600 -0.114 0.000 1.009 93 E CA -0.132 56.267 56.400 -0.001 0.000 0.902 93 E CB 0.540 30.189 29.700 -0.085 0.000 0.972 93 E HN 0.285 nan 8.360 nan 0.000 0.439 94 Q N 2.501 122.176 119.800 -0.208 0.000 2.245 94 Q HA 0.299 4.639 4.340 -0.000 0.000 0.256 94 Q C -1.074 174.524 176.000 -0.669 0.000 0.942 94 Q CA -0.558 54.969 55.803 -0.461 0.000 0.896 94 Q CB 1.548 29.892 28.738 -0.657 0.000 1.272 94 Q HN 0.528 nan 8.270 nan 0.000 0.442 95 H N 0.222 118.845 119.070 -0.746 0.000 2.492 95 H HA 0.573 5.129 4.556 -0.000 0.000 0.345 95 H C -0.942 173.862 175.328 -0.873 0.000 1.136 95 H CA -0.338 55.371 56.048 -0.565 0.000 1.202 95 H CB 1.047 30.638 29.762 -0.286 0.000 1.524 95 H HN 0.452 nan 8.280 nan 0.000 0.506 96 W N 0.410 121.769 121.300 0.097 0.000 3.033 96 W HA 0.542 5.202 4.660 0.000 0.000 0.336 96 W C -0.837 175.717 176.519 0.058 0.000 1.173 96 W CA -0.836 56.560 57.345 0.084 0.000 1.185 96 W CB 1.593 31.079 29.460 0.044 0.000 1.425 96 W HN 0.331 nan 8.180 nan 0.000 0.536 97 T N 3.278 118.011 114.554 0.299 0.000 2.791 97 T HA 0.576 4.926 4.350 -0.000 0.000 0.288 97 T C -0.742 174.014 174.700 0.093 0.000 0.999 97 T CA -0.597 61.564 62.100 0.101 0.000 0.952 97 T CB 0.343 69.221 68.868 0.016 0.000 0.938 97 T HN 0.147 nan 8.240 nan 0.000 0.444 98 L N 4.346 125.568 121.223 -0.002 0.000 2.305 98 L HA 0.453 4.793 4.340 -0.000 0.000 0.284 98 L C 0.103 176.921 176.870 -0.086 0.000 1.013 98 L CA -0.963 53.898 54.840 0.036 0.000 0.819 98 L CB 1.015 43.096 42.059 0.036 0.000 1.227 98 L HN 0.555 nan 8.230 nan 0.000 0.417 99 H N 5.418 124.538 119.070 0.084 0.000 2.552 99 H HA 0.388 4.944 4.556 -0.000 0.000 0.311 99 H C -0.598 174.742 175.328 0.021 0.000 1.071 99 H CA -0.365 55.712 56.048 0.048 0.000 1.307 99 H CB 1.958 31.746 29.762 0.043 0.000 1.416 99 H HN 0.397 nan 8.280 nan 0.000 0.464 100 L N 3.292 124.563 121.223 0.081 0.000 2.337 100 L HA 0.333 4.673 4.340 -0.000 0.000 0.269 100 L C 0.972 177.836 176.870 -0.010 0.000 1.018 100 L CA -0.250 54.590 54.840 0.000 0.000 0.876 100 L CB 0.925 42.952 42.059 -0.052 0.000 1.236 100 L HN 0.887 nan 8.230 nan 0.000 0.436 101 A N 2.702 125.516 122.820 -0.009 0.000 5.391 101 A HA -0.360 3.960 4.320 -0.000 0.000 0.315 101 A C 1.602 179.209 177.584 0.038 0.000 1.874 101 A CA 1.750 53.781 52.037 -0.011 0.000 0.714 101 A CB -1.687 17.276 19.000 -0.060 0.000 1.335 101 A HN 0.935 nan 8.150 nan 0.000 0.382 102 S N 0.404 116.123 115.700 0.032 0.000 2.561 102 S HA 0.159 4.629 4.470 -0.000 0.000 0.225 102 S C 0.577 175.225 174.600 0.081 0.000 0.977 102 S CA 1.254 59.488 58.200 0.056 0.000 0.926 102 S CB -0.313 62.912 63.200 0.042 0.000 0.769 102 S HN 0.688 nan 8.310 nan 0.000 0.533 103 K N 1.887 122.330 120.400 0.072 0.000 2.201 103 K HA 0.387 4.707 4.320 -0.000 0.000 0.278 103 K C -0.648 175.977 176.600 0.041 0.000 1.027 103 K CA -0.173 56.149 56.287 0.058 0.000 0.909 103 K CB 1.417 33.944 32.500 0.046 0.000 1.062 103 K HN 0.093 nan 8.250 nan 0.000 0.465 104 S N 2.968 118.663 115.700 -0.008 0.000 2.474 104 S HA 0.242 4.712 4.470 -0.000 0.000 0.320 104 S C -0.542 173.984 174.600 -0.123 0.000 1.067 104 S CA -0.789 57.299 58.200 -0.186 0.000 1.127 104 S CB 0.270 63.402 63.200 -0.114 0.000 0.971 104 S HN 0.311 nan 8.310 nan 0.000 0.472 105 V N 4.831 124.670 119.914 -0.125 0.000 2.383 105 V HA 0.603 4.723 4.120 -0.000 0.000 0.275 105 V C 0.663 176.745 176.094 -0.020 0.000 1.036 105 V CA -0.818 61.456 62.300 -0.042 0.000 0.889 105 V CB 0.888 32.701 31.823 -0.016 0.000 0.985 105 V HN 0.956 nan 8.190 nan 0.000 0.459 106 A N 6.531 129.357 122.820 0.011 0.000 2.354 106 A HA 0.750 5.070 4.320 -0.000 0.000 0.281 106 A C -0.646 176.979 177.584 0.067 0.000 1.174 106 A CA -0.172 51.894 52.037 0.047 0.000 0.828 106 A CB 0.017 19.047 19.000 0.050 0.000 1.099 106 A HN 0.751 nan 8.150 nan 0.000 0.516 107 L N 2.596 123.888 121.223 0.115 0.000 2.354 107 L HA 0.659 4.999 4.340 -0.000 0.000 0.269 107 L C 0.298 177.254 176.870 0.143 0.000 1.005 107 L CA -0.198 54.721 54.840 0.131 0.000 0.819 107 L CB 2.195 44.352 42.059 0.162 0.000 1.311 107 L HN 0.799 nan 8.230 nan 0.000 0.423 108 R N 0.692 121.243 120.500 0.085 0.000 2.686 108 R HA 0.778 5.118 4.340 -0.000 0.000 0.286 108 R C -1.191 175.183 176.300 0.123 0.000 0.969 108 R CA -0.672 55.423 56.100 -0.007 0.000 0.898 108 R CB 2.256 32.495 30.300 -0.103 0.000 1.183 108 R HN 0.728 nan 8.270 nan 0.000 0.456 109 S N 0.340 116.162 115.700 0.204 0.000 2.548 109 S HA 0.765 5.235 4.470 -0.000 0.000 0.286 109 S C -0.522 174.335 174.600 0.429 0.000 1.098 109 S CA -0.815 57.595 58.200 0.350 0.000 0.930 109 S CB 1.947 65.444 63.200 0.495 0.000 1.070 109 S HN 0.429 nan 8.310 nan 0.000 0.480 110 V N -0.692 119.462 119.914 0.401 0.000 2.925 110 V HA 0.675 4.795 4.120 -0.000 0.000 0.311 110 V C -0.385 175.829 176.094 0.200 0.000 1.104 110 V CA -1.371 61.123 62.300 0.324 0.000 0.954 110 V CB 1.516 33.456 31.823 0.196 0.000 1.022 110 V HN 1.023 nan 8.190 nan 0.000 0.427 111 R N 1.700 122.192 120.500 -0.013 0.000 2.623 111 R HA 0.645 4.985 4.340 -0.000 0.000 0.271 111 R C 0.180 176.399 176.300 -0.135 0.000 1.043 111 R CA 0.598 56.535 56.100 -0.271 0.000 1.083 111 R CB 1.024 31.166 30.300 -0.264 0.000 0.974 111 R HN 1.126 nan 8.270 nan 0.000 0.436 112 A N 1.231 123.923 122.820 -0.213 0.000 2.387 112 A HA 0.555 4.875 4.320 -0.000 0.000 0.298 112 A C 1.130 178.631 177.584 -0.139 0.000 1.165 112 A CA -0.258 51.739 52.037 -0.067 0.000 0.814 112 A CB 1.250 20.308 19.000 0.095 0.000 1.357 112 A HN 0.733 nan 8.150 nan 0.000 0.443 113 G N -0.327 108.419 108.800 -0.089 0.000 2.440 113 G HA2 0.062 4.022 3.960 -0.000 0.000 0.218 113 G HA3 0.062 4.022 3.960 -0.000 0.000 0.218 113 G C 0.804 175.630 174.900 -0.122 0.000 1.154 113 G CA 1.579 46.620 45.100 -0.098 0.000 0.767 113 G HN 1.045 nan 8.290 nan 0.000 0.552 114 S N -0.531 115.090 115.700 -0.132 0.000 2.566 114 S HA 0.554 5.024 4.470 -0.000 0.000 0.324 114 S C 0.674 175.190 174.600 -0.140 0.000 1.081 114 S CA 0.579 58.701 58.200 -0.131 0.000 1.105 114 S CB 0.304 63.435 63.200 -0.116 0.000 0.981 114 S HN 1.468 nan 8.310 nan 0.000 0.464 115 G N 4.508 113.185 108.800 -0.205 0.000 2.556 115 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.283 115 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.283 115 G C -0.667 173.927 174.900 -0.509 0.000 1.177 115 G CA 0.560 45.529 45.100 -0.218 0.000 0.978 115 G HN 0.788 nan 8.290 nan 0.000 0.554 116 F N -1.564 118.395 119.950 0.015 0.000 2.629 116 F HA 0.699 5.226 4.527 -0.000 0.000 0.316 116 F C -0.307 175.571 175.800 0.129 0.000 1.081 116 F CA -0.735 57.278 58.000 0.022 0.000 0.954 116 F CB 1.913 40.870 39.000 -0.071 0.000 1.337 116 F HN 0.606 nan 8.300 nan 0.000 0.474 117 Y N 1.149 121.557 120.300 0.180 0.000 2.377 117 Y HA 0.790 5.340 4.550 -0.000 0.000 0.339 117 Y C -0.835 175.084 175.900 0.032 0.000 1.011 117 Y CA -0.854 57.242 58.100 -0.007 0.000 1.093 117 Y CB 1.377 39.759 38.460 -0.130 0.000 1.201 117 Y HN 0.735 nan 8.280 nan 0.000 0.455 118 A N 5.396 127.899 122.820 -0.528 0.000 2.475 118 A HA 0.747 5.067 4.320 -0.000 0.000 0.301 118 A C -1.348 176.007 177.584 -0.381 0.000 1.059 118 A CA -0.695 51.179 52.037 -0.272 0.000 0.710 118 A CB 1.545 20.417 19.000 -0.214 0.000 1.288 118 A HN 0.812 nan 8.150 nan 0.000 0.408 122 Q N 1.728 121.545 119.800 0.027 0.000 2.403 122 Q HA 0.371 4.711 4.340 -0.000 0.000 0.203 122 Q C 1.171 177.192 176.000 0.036 0.000 0.932 122 Q CA 0.399 56.221 55.803 0.032 0.000 0.945 122 Q CB 0.519 29.272 28.738 0.025 0.000 1.045 122 Q HN 0.754 nan 8.270 nan 0.000 0.511 123 G N 1.814 110.635 108.800 0.035 0.000 2.642 123 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.231 123 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.231 123 G C -0.773 174.152 174.900 0.042 0.000 1.338 123 G CA -0.778 44.346 45.100 0.039 0.000 0.883 123 G HN 0.293 nan 8.290 nan 0.000 0.570 124 R N 0.367 120.895 120.500 0.048 0.000 2.340 124 R HA 0.566 4.906 4.340 -0.000 0.000 0.300 124 R C 0.831 177.166 176.300 0.059 0.000 1.069 124 R CA 0.144 56.280 56.100 0.060 0.000 0.984 124 R CB 1.022 31.361 30.300 0.064 0.000 1.003 124 R HN 1.065 nan 8.270 nan 0.000 0.459 125 A N 3.154 126.015 122.820 0.067 0.000 2.407 125 A HA 0.096 4.416 4.320 -0.000 0.000 0.248 125 A C -0.240 177.383 177.584 0.064 0.000 1.082 125 A CA -0.143 51.906 52.037 0.019 0.000 0.785 125 A CB 0.322 19.304 19.000 -0.031 0.000 1.020 125 A HN 0.726 nan 8.150 nan 0.000 0.489 126 E N 0.775 120.966 120.200 -0.015 0.000 2.145 126 E HA 0.456 4.806 4.350 -0.000 0.000 0.270 126 E C -1.555 175.028 176.600 -0.028 0.000 0.906 126 E CA -0.135 56.299 56.400 0.056 0.000 0.761 126 E CB 1.353 31.078 29.700 0.041 0.000 1.116 126 E HN 0.532 nan 8.360 nan 0.000 0.408 127 F N 1.182 121.167 119.950 0.058 0.000 2.399 127 F HA 0.544 5.071 4.527 -0.000 0.000 0.334 127 F C 1.113 176.952 175.800 0.065 0.000 1.097 127 F CA -0.040 58.006 58.000 0.077 0.000 1.076 127 F CB 1.632 40.679 39.000 0.078 0.000 1.162 127 F HN 0.523 nan 8.300 nan 0.000 0.495 128 G N 0.407 109.342 108.800 0.225 0.000 3.291 128 G HA2 0.604 4.564 3.960 -0.000 0.000 0.173 128 G HA3 0.604 4.564 3.960 -0.000 0.000 0.173 128 G C -0.860 174.129 174.900 0.147 0.000 1.099 128 G CA -0.315 44.871 45.100 0.144 0.000 0.794 128 G HN 0.812 nan 8.290 nan 0.000 0.651 129 A N -0.652 122.228 122.820 0.101 0.000 2.507 129 A HA 0.510 4.830 4.320 -0.000 0.000 0.235 129 A C 0.127 177.780 177.584 0.114 0.000 1.070 129 A CA 0.762 52.854 52.037 0.091 0.000 0.768 129 A CB -0.135 18.903 19.000 0.063 0.000 1.011 129 A HN 0.590 nan 8.150 nan 0.000 0.502 130 T N 4.578 119.196 114.554 0.107 0.000 3.150 130 T HA 0.439 4.789 4.350 -0.000 0.000 0.383 130 T C -2.502 172.254 174.700 0.093 0.000 1.313 130 T CA -0.630 61.541 62.100 0.117 0.000 1.235 130 T CB 0.464 69.408 68.868 0.126 0.000 1.088 130 T HN 0.645 nan 8.240 nan 0.000 0.556 131 P HA 0.158 nan 4.420 nan 0.000 0.267 131 P C -0.187 177.171 177.300 0.097 0.000 1.200 131 P CA -0.264 62.893 63.100 0.094 0.000 0.772 131 P CB 0.646 32.410 31.700 0.106 0.000 0.855 132 D N 0.644 121.100 120.400 0.094 0.000 2.398 132 D HA 0.186 4.826 4.640 -0.000 0.000 0.247 132 D C 1.256 177.616 176.300 0.100 0.000 1.227 132 D CA -0.406 53.644 54.000 0.084 0.000 0.980 132 D CB -0.023 40.816 40.800 0.066 0.000 1.106 132 D HN 0.290 nan 8.370 nan 0.000 0.493 133 A N 0.195 123.066 122.820 0.084 0.000 1.902 133 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 133 A C 2.127 179.779 177.584 0.112 0.000 1.181 133 A CA 2.038 54.128 52.037 0.089 0.000 0.623 133 A CB -1.558 17.482 19.000 0.067 0.000 0.818 133 A HN 0.689 nan 8.150 nan 0.000 0.443 134 G N -1.192 107.670 108.800 0.103 0.000 2.418 134 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 134 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 134 G C 1.572 176.579 174.900 0.179 0.000 1.158 134 G CA 1.653 46.824 45.100 0.117 0.000 0.771 134 G HN 0.434 nan 8.290 nan 0.000 0.545 135 T N 0.255 114.918 114.554 0.182 0.000 2.777 135 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 135 T C 2.492 177.464 174.700 0.454 0.000 1.040 135 T CA 1.233 63.498 62.100 0.276 0.000 1.141 135 T CB -0.442 68.561 68.868 0.224 0.000 0.868 135 T HN 0.356 nan 8.240 nan 0.000 0.444 136 C N 1.351 120.843 119.300 0.319 0.000 2.429 136 C HA -0.025 4.435 4.460 -0.000 0.000 0.277 136 C C 2.873 178.041 174.990 0.298 0.000 1.262 136 C CA 0.480 59.677 59.018 0.299 0.000 1.733 136 C CB -0.983 26.857 27.740 0.166 0.000 2.010 136 C HN 0.537 nan 8.230 nan 0.000 0.483 137 R N -0.964 119.675 120.500 0.232 0.000 2.081 137 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 137 R C 2.104 178.520 176.300 0.193 0.000 1.131 137 R CA 1.956 58.162 56.100 0.176 0.000 0.960 137 R CB -0.429 29.952 30.300 0.135 0.000 0.856 137 R HN 0.745 nan 8.270 nan 0.000 0.436 138 W N 0.641 121.987 121.300 0.075 0.000 2.338 138 W HA -0.178 4.483 4.660 0.002 0.000 0.304 138 W C 1.512 178.018 176.519 -0.021 0.000 1.212 138 W CA 1.397 58.736 57.345 -0.010 0.000 1.264 138 W CB -0.329 29.084 29.460 -0.079 0.000 1.142 138 W HN -0.055 nan 8.180 nan 0.000 0.512 139 F N 0.385 120.515 119.950 0.299 0.000 2.146 139 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 139 F C 2.619 178.469 175.800 0.084 0.000 1.096 139 F CA 1.973 60.083 58.000 0.183 0.000 1.275 139 F CB -1.186 38.004 39.000 0.316 0.000 1.008 139 F HN -0.037 nan 8.300 nan 0.000 0.480 140 A N 0.131 123.097 122.820 0.242 0.000 1.883 140 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 140 A C 2.022 179.625 177.584 0.032 0.000 1.186 140 A CA 2.127 54.245 52.037 0.135 0.000 0.624 140 A CB -0.876 18.178 19.000 0.090 0.000 0.822 140 A HN 0.452 nan 8.150 nan 0.000 0.444 141 E N -0.368 119.774 120.200 -0.097 0.000 2.150 141 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 141 E C 2.094 178.481 176.600 -0.355 0.000 0.985 141 E CA 0.807 57.083 56.400 -0.208 0.000 0.814 141 E CB -0.270 29.285 29.700 -0.242 0.000 0.752 141 E HN 0.631 nan 8.360 nan 0.000 0.466 142 A N 0.137 122.629 122.820 -0.547 0.000 2.121 142 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 142 A C 1.160 178.353 177.584 -0.650 0.000 1.154 142 A CA 0.792 52.398 52.037 -0.719 0.000 0.679 142 A CB -0.239 18.139 19.000 -1.036 0.000 0.795 142 A HN 0.188 nan 8.150 nan 0.000 0.458 143 F N -0.447 119.349 119.950 -0.257 0.000 2.708 143 F HA 0.240 4.767 4.527 -0.001 0.000 0.300 143 F C 1.069 176.755 175.800 -0.190 0.000 1.118 143 F CA 0.447 58.313 58.000 -0.223 0.000 1.307 143 F CB 0.113 39.018 39.000 -0.158 0.000 0.986 143 F HN 0.114 nan 8.300 nan 0.000 0.522 144 S N 0.396 116.033 115.700 -0.104 0.000 3.490 144 S HA -0.191 4.279 4.470 -0.000 0.000 0.301 144 S C 0.029 174.607 174.600 -0.035 0.000 1.233 144 S CA 0.382 58.531 58.200 -0.085 0.000 0.914 144 S CB -2.043 61.105 63.200 -0.087 0.000 1.047 144 S HN 0.288 nan 8.310 nan 0.000 0.602 145 L N 1.001 122.217 121.223 -0.012 0.000 2.332 145 L HA 0.734 5.074 4.340 -0.000 0.000 0.269 145 L C 0.776 177.642 176.870 -0.006 0.000 1.016 145 L CA -0.643 54.199 54.840 0.004 0.000 0.809 145 L CB 1.662 43.738 42.059 0.029 0.000 1.280 145 L HN 0.307 nan 8.230 nan 0.000 0.447 146 S N -0.133 115.568 115.700 0.002 0.000 2.722 146 S HA 0.545 5.015 4.470 -0.000 0.000 0.292 146 S C 0.842 175.453 174.600 0.019 0.000 1.135 146 S CA -0.117 58.085 58.200 0.004 0.000 1.003 146 S CB 1.700 64.903 63.200 0.003 0.000 1.067 146 S HN 0.695 nan 8.310 nan 0.000 0.546 147 A N 1.143 123.977 122.820 0.024 0.000 1.940 147 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 147 A C 2.054 179.655 177.584 0.027 0.000 1.176 147 A CA 1.778 53.836 52.037 0.034 0.000 0.631 147 A CB -1.361 17.661 19.000 0.036 0.000 0.814 147 A HN 0.953 nan 8.150 nan 0.000 0.446 148 N N -0.467 118.244 118.700 0.019 0.000 2.381 148 N HA -0.151 4.589 4.740 -0.000 0.000 0.182 148 N C 0.429 175.948 175.510 0.015 0.000 1.025 148 N CA 1.198 54.257 53.050 0.015 0.000 0.888 148 N CB -0.141 38.353 38.487 0.012 0.000 0.965 148 N HN 0.380 nan 8.380 nan 0.000 0.438 149 D N 0.621 121.032 120.400 0.017 0.000 2.317 149 D HA 0.039 4.679 4.640 -0.000 0.000 0.211 149 D C 0.467 176.778 176.300 0.020 0.000 0.966 149 D CA 0.163 54.173 54.000 0.017 0.000 0.876 149 D CB 0.231 41.040 40.800 0.015 0.000 0.927 149 D HN 0.301 nan 8.370 nan 0.000 0.519 150 L N 1.461 122.698 121.223 0.024 0.000 2.453 150 L HA -0.006 4.334 4.340 -0.000 0.000 0.272 150 L C 1.745 178.627 176.870 0.021 0.000 1.182 150 L CA -0.184 54.672 54.840 0.026 0.000 0.858 150 L CB 0.876 42.955 42.059 0.034 0.000 1.120 150 L HN -0.079 nan 8.230 nan 0.000 0.474 151 S N 0.575 116.296 115.700 0.035 0.000 2.562 151 S HA 0.116 4.586 4.470 -0.000 0.000 0.221 151 S C 1.349 175.912 174.600 -0.062 0.000 0.975 151 S CA 0.226 58.450 58.200 0.039 0.000 0.918 151 S CB 0.318 63.606 63.200 0.148 0.000 0.772 151 S HN 1.089 nan 8.310 nan 0.000 0.531 152 G N 0.848 109.604 108.800 -0.073 0.000 2.232 152 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.226 152 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.226 152 G C -0.041 174.735 174.900 -0.207 0.000 0.996 152 G CA -0.052 44.956 45.100 -0.153 0.000 0.626 152 G HN 0.645 nan 8.290 nan 0.000 0.509 153 H N 2.526 121.599 119.070 0.005 0.000 2.722 153 H HA 0.307 4.863 4.556 -0.000 0.000 0.328 153 H C -2.125 173.183 175.328 -0.034 0.000 1.067 153 H CA -0.699 55.336 56.048 -0.022 0.000 1.447 153 H CB 0.979 30.760 29.762 0.032 0.000 1.469 153 H HN 0.232 nan 8.280 nan 0.000 0.544 154 P HA 0.092 nan 4.420 nan 0.000 0.267 154 P C -2.622 174.723 177.300 0.075 0.000 1.209 154 P CA -1.372 61.744 63.100 0.027 0.000 0.763 154 P CB 0.074 31.796 31.700 0.036 0.000 0.816 155 P HA 0.159 nan 4.420 nan 0.000 0.266 155 P C -0.001 177.357 177.300 0.097 0.000 1.195 155 P CA 0.458 63.568 63.100 0.017 0.000 0.768 155 P CB 0.472 32.164 31.700 -0.014 0.000 0.838 156 R N 1.574 122.139 120.500 0.108 0.000 2.698 156 R HA 0.444 4.784 4.340 -0.000 0.000 0.275 156 R C -1.305 175.057 176.300 0.103 0.000 1.001 156 R CA -1.078 55.145 56.100 0.205 0.000 0.896 156 R CB 1.345 31.933 30.300 0.482 0.000 1.218 156 R HN 0.149 nan 8.270 nan 0.000 0.462 157 V N 2.569 122.539 119.914 0.094 0.000 2.488 157 V HA 0.385 4.505 4.120 -0.000 0.000 0.277 157 V C 0.086 176.190 176.094 0.016 0.000 1.046 157 V CA -0.346 61.979 62.300 0.041 0.000 0.986 157 V CB 1.344 33.182 31.823 0.026 0.000 0.989 157 V HN 0.401 nan 8.190 nan 0.000 0.475 158 V N 3.602 123.484 119.914 -0.054 0.000 2.841 158 V HA 0.741 4.861 4.120 -0.000 0.000 0.310 158 V C -0.373 175.645 176.094 -0.125 0.000 1.090 158 V CA -0.436 61.726 62.300 -0.230 0.000 0.930 158 V CB 2.227 33.822 31.823 -0.379 0.000 1.014 158 V HN 0.818 nan 8.190 nan 0.000 0.425 159 S N 1.051 116.658 115.700 -0.156 0.000 2.536 159 S HA 0.597 5.067 4.470 -0.000 0.000 0.271 159 S C 0.123 174.688 174.600 -0.059 0.000 1.134 159 S CA 0.240 58.399 58.200 -0.068 0.000 0.897 159 S CB 2.018 65.179 63.200 -0.066 0.000 1.094 159 S HN 1.091 nan 8.310 nan 0.000 0.473 160 T N 0.522 115.066 114.554 -0.017 0.000 3.215 160 T HA 0.585 4.935 4.350 -0.000 0.000 0.271 160 T C 1.093 175.823 174.700 0.050 0.000 1.012 160 T CA 0.477 62.585 62.100 0.013 0.000 0.899 160 T CB 0.283 69.160 68.868 0.015 0.000 1.089 160 T HN 1.292 nan 8.240 nan 0.000 0.552 161 G N 1.014 109.828 108.800 0.022 0.000 3.876 161 G HA2 0.022 3.982 3.960 -0.000 0.000 0.203 161 G HA3 0.022 3.982 3.960 -0.000 0.000 0.203 161 G C -0.608 174.135 174.900 -0.262 0.000 1.162 161 G CA -0.331 44.809 45.100 0.066 0.000 0.903 161 G HN 0.522 nan 8.290 nan 0.000 0.390 162 L N 4.273 125.249 121.223 -0.411 0.000 2.295 162 L HA 0.677 5.017 4.340 -0.000 0.000 0.281 162 L C -2.294 174.353 176.870 -0.371 0.000 1.018 162 L CA -2.706 51.693 54.840 -0.734 0.000 0.841 162 L CB 1.098 42.734 42.059 -0.705 0.000 1.218 162 L HN 0.023 nan 8.230 nan 0.000 0.424 163 P HA 0.142 nan 4.420 nan 0.000 0.276 163 P C -1.591 175.563 177.300 -0.243 0.000 1.243 163 P CA 0.193 63.183 63.100 -0.184 0.000 0.768 163 P CB 0.260 31.877 31.700 -0.139 0.000 0.856 164 Y N 1.982 122.256 120.300 -0.044 0.000 2.377 164 Y HA 0.325 4.875 4.550 -0.000 0.000 0.339 164 Y C 0.597 176.476 175.900 -0.034 0.000 1.011 164 Y CA -1.168 56.938 58.100 0.010 0.000 1.093 164 Y CB 1.776 40.232 38.460 -0.007 0.000 1.201 164 Y HN 0.201 nan 8.280 nan 0.000 0.455 165 L N 5.161 126.446 121.223 0.104 0.000 2.385 165 L HA 0.285 4.625 4.340 -0.000 0.000 0.281 165 L C -0.986 175.887 176.870 0.003 0.000 1.106 165 L CA 0.165 54.992 54.840 -0.022 0.000 0.856 165 L CB -0.409 41.526 42.059 -0.207 0.000 1.186 165 L HN 0.487 nan 8.230 nan 0.000 0.453 166 L N 6.370 127.561 121.223 -0.054 0.000 2.281 166 L HA 0.276 4.616 4.340 -0.000 0.000 0.285 166 L C -0.373 176.384 176.870 -0.190 0.000 1.074 166 L CA -0.370 54.388 54.840 -0.137 0.000 0.817 166 L CB 0.899 42.758 42.059 -0.333 0.000 1.168 166 L HN 0.536 nan 8.230 nan 0.000 0.434 167 L N 7.374 128.504 121.223 -0.155 0.000 2.337 167 L HA 0.496 4.836 4.340 -0.000 0.000 0.269 167 L C -2.382 174.414 176.870 -0.123 0.000 1.018 167 L CA -1.511 53.248 54.840 -0.134 0.000 0.876 167 L CB 1.221 43.206 42.059 -0.124 0.000 1.236 167 L HN 0.261 nan 8.230 nan 0.000 0.436 168 P HA 0.192 nan 4.420 nan 0.000 0.271 168 P C -1.020 176.280 177.300 -0.000 0.000 1.233 168 P CA 0.011 63.084 63.100 -0.045 0.000 0.764 168 P CB 0.915 32.632 31.700 0.029 0.000 0.825 169 V N 0.769 120.677 119.914 -0.011 0.000 3.074 169 V HA 0.773 4.893 4.120 -0.000 0.000 0.314 169 V C 0.166 176.271 176.094 0.019 0.000 1.117 169 V CA -0.953 61.347 62.300 -0.000 0.000 1.014 169 V CB 1.538 33.342 31.823 -0.032 0.000 1.057 169 V HN 0.524 nan 8.190 nan 0.000 0.438 170 T N -0.325 114.244 114.554 0.025 0.000 2.813 170 T HA 0.550 4.900 4.350 -0.000 0.000 0.297 170 T C 1.390 176.107 174.700 0.029 0.000 1.036 170 T CA 0.269 62.390 62.100 0.035 0.000 1.044 170 T CB 1.109 69.996 68.868 0.033 0.000 0.993 170 T HN 1.672 nan 8.240 nan 0.000 0.535 171 A N 0.793 123.637 122.820 0.040 0.000 1.902 171 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 171 A C 2.220 179.840 177.584 0.060 0.000 1.181 171 A CA 1.787 53.856 52.037 0.053 0.000 0.623 171 A CB -1.083 17.949 19.000 0.053 0.000 0.818 171 A HN 0.950 nan 8.150 nan 0.000 0.443 172 E N 0.049 120.278 120.200 0.047 0.000 2.058 172 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 172 E C 2.265 178.889 176.600 0.040 0.000 0.997 172 E CA 1.472 57.900 56.400 0.047 0.000 0.801 172 E CB -0.416 29.304 29.700 0.035 0.000 0.746 172 E HN 0.598 nan 8.360 nan 0.000 0.450 173 A N 0.576 123.410 122.820 0.024 0.000 1.898 173 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 173 A C 2.161 179.738 177.584 -0.011 0.000 1.181 173 A CA 1.119 53.161 52.037 0.009 0.000 0.620 173 A CB -0.657 18.346 19.000 0.005 0.000 0.819 173 A HN 0.256 nan 8.150 nan 0.000 0.442 174 L N 0.167 121.377 121.223 -0.022 0.000 2.079 174 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 174 L C 2.242 179.011 176.870 -0.168 0.000 1.081 174 L CA 2.157 56.944 54.840 -0.088 0.000 0.752 174 L CB -0.716 41.304 42.059 -0.064 0.000 0.896 174 L HN 0.314 nan 8.230 nan 0.000 0.433 175 G N -0.977 107.811 108.800 -0.020 0.000 2.848 175 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.208 175 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.208 175 G C 1.255 176.180 174.900 0.043 0.000 1.152 175 G CA 0.419 45.558 45.100 0.066 0.000 0.789 175 G HN 0.600 nan 8.290 nan 0.000 0.531 176 R N -0.851 119.652 120.500 0.005 0.000 2.600 176 R HA 0.621 4.961 4.340 -0.000 0.000 0.392 176 R C 0.582 176.882 176.300 0.000 0.000 1.032 176 R CA -0.121 55.989 56.100 0.017 0.000 1.139 176 R CB 0.184 30.501 30.300 0.028 0.000 1.400 176 R HN 0.064 nan 8.270 nan 0.000 0.566 177 A N 2.176 124.991 122.820 -0.008 0.000 2.477 177 A HA 0.335 4.655 4.320 -0.000 0.000 0.246 177 A C -0.263 177.309 177.584 -0.020 0.000 1.078 177 A CA -0.044 52.008 52.037 0.026 0.000 0.770 177 A CB 0.236 19.279 19.000 0.072 0.000 1.011 177 A HN 0.527 nan 8.150 nan 0.000 0.494 178 R N 1.951 122.398 120.500 -0.088 0.000 2.542 178 R HA 0.213 4.553 4.340 -0.000 0.000 0.284 178 R C -0.963 175.112 176.300 -0.374 0.000 1.167 178 R CA -0.348 55.606 56.100 -0.243 0.000 1.000 178 R CB 0.978 31.190 30.300 -0.146 0.000 1.229 178 R HN 0.939 nan 8.270 nan 0.000 0.416 179 Q N 3.152 122.573 119.800 -0.631 0.000 2.289 179 Q HA 0.188 4.528 4.340 -0.000 0.000 0.273 179 Q C 0.234 175.927 176.000 -0.512 0.000 1.029 179 Q CA 0.100 55.400 55.803 -0.838 0.000 0.896 179 Q CB 1.036 29.228 28.738 -0.909 0.000 1.182 179 Q HN 0.589 nan 8.270 nan 0.000 0.385 180 V N 0.411 120.033 119.914 -0.486 0.000 3.337 180 V HA 0.472 4.592 4.120 -0.000 0.000 0.307 180 V C -0.445 175.468 176.094 -0.302 0.000 1.505 180 V CA -0.564 61.543 62.300 -0.322 0.000 1.072 180 V CB 0.543 32.213 31.823 -0.256 0.000 0.929 180 V HN 0.591 nan 8.190 nan 0.000 0.455 181 N N 0.732 119.208 118.700 -0.373 0.000 2.329 181 N HA 0.319 5.059 4.740 -0.000 0.000 0.282 181 N C -1.880 173.510 175.510 -0.200 0.000 1.198 181 N CA -0.324 52.559 53.050 -0.279 0.000 0.790 181 N CB 2.812 41.054 38.487 -0.407 0.000 1.579 181 N HN 0.333 nan 8.380 nan 0.000 0.475 182 D N 1.954 122.319 120.400 -0.058 0.000 2.351 182 D HA 0.163 4.803 4.640 -0.000 0.000 0.251 182 D C 0.681 177.047 176.300 0.110 0.000 1.137 182 D CA 0.003 54.007 54.000 0.006 0.000 0.879 182 D CB 1.002 41.814 40.800 0.020 0.000 1.181 182 D HN 0.497 nan 8.370 nan 0.000 0.448 183 L N 3.010 124.300 121.223 0.112 0.000 2.616 183 L HA 0.008 4.348 4.340 -0.000 0.000 0.229 183 L C 2.131 179.100 176.870 0.165 0.000 1.110 183 L CA -0.150 54.822 54.840 0.219 0.000 0.884 183 L CB 0.004 42.229 42.059 0.277 0.000 1.115 183 L HN 0.364 nan 8.230 nan 0.000 0.481 184 Q N 1.250 121.100 119.800 0.084 0.000 2.050 184 Q HA -0.215 4.124 4.340 -0.000 0.000 0.202 184 Q C 1.946 177.956 176.000 0.018 0.000 0.980 184 Q CA 1.864 57.690 55.803 0.039 0.000 0.840 184 Q CB 0.056 28.800 28.738 0.011 0.000 0.898 184 Q HN 0.424 nan 8.270 nan 0.000 0.424 185 E N -0.794 119.398 120.200 -0.012 0.000 2.051 185 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 185 E C 1.815 178.374 176.600 -0.068 0.000 0.991 185 E CA 1.002 57.370 56.400 -0.054 0.000 0.799 185 E CB -0.204 29.441 29.700 -0.093 0.000 0.748 185 E HN 0.465 nan 8.360 nan 0.000 0.449 186 A N 0.806 123.559 122.820 -0.111 0.000 1.930 186 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 186 A C 2.140 179.845 177.584 0.202 0.000 1.175 186 A CA 0.884 52.854 52.037 -0.111 0.000 0.627 186 A CB -0.450 18.235 19.000 -0.525 0.000 0.815 186 A HN 0.122 nan 8.150 nan 0.000 0.443 187 L N -0.636 120.742 121.223 0.257 0.000 2.072 187 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 187 L C 2.057 178.973 176.870 0.077 0.000 1.079 187 L CA 1.235 56.209 54.840 0.222 0.000 0.752 187 L CB -0.578 41.584 42.059 0.171 0.000 0.906 187 L HN 0.265 nan 8.230 nan 0.000 0.436 188 D N 0.405 120.826 120.400 0.034 0.000 2.123 188 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 188 D C 2.161 178.465 176.300 0.007 0.000 0.992 188 D CA 1.257 55.257 54.000 0.001 0.000 0.833 188 D CB -0.055 40.737 40.800 -0.012 0.000 0.954 188 D HN 0.214 nan 8.370 nan 0.000 0.455 189 K N -0.170 120.238 120.400 0.013 0.000 2.147 189 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 189 K C 1.845 178.462 176.600 0.028 0.000 1.049 189 K CA 0.574 56.867 56.287 0.010 0.000 0.936 189 K CB 0.026 32.521 32.500 -0.008 0.000 0.722 189 K HN 0.182 nan 8.250 nan 0.000 0.446 190 L N -0.564 120.688 121.223 0.048 0.000 2.592 190 L HA 0.158 4.498 4.340 -0.000 0.000 0.227 190 L C 0.894 177.776 176.870 0.019 0.000 1.127 190 L CA 0.111 54.977 54.840 0.042 0.000 0.884 190 L CB 0.192 42.281 42.059 0.050 0.000 1.065 190 L HN 0.348 nan 8.230 nan 0.000 0.457 191 G N 0.844 109.648 108.800 0.007 0.000 2.198 191 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 191 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 191 G C 0.156 175.033 174.900 -0.038 0.000 1.042 191 G CA 0.225 45.318 45.100 -0.012 0.000 0.791 191 G HN 0.505 nan 8.290 nan 0.000 0.502 192 A N -1.123 121.672 122.820 -0.042 0.000 2.340 192 A HA 0.988 5.308 4.320 -0.000 0.000 0.331 192 A C 0.983 178.482 177.584 -0.142 0.000 1.140 192 A CA 0.371 52.361 52.037 -0.079 0.000 0.801 192 A CB 1.548 20.523 19.000 -0.042 0.000 1.234 192 A HN 1.593 nan 8.150 nan 0.000 0.469 193 A N 1.098 123.764 122.820 -0.255 0.000 1.956 193 A HA 0.635 4.955 4.320 -0.000 0.000 0.212 193 A C 0.162 177.296 177.584 -0.751 0.000 1.188 193 A CA 0.805 52.550 52.037 -0.486 0.000 0.675 193 A CB -0.000 18.698 19.000 -0.504 0.000 0.845 193 A HN 0.720 nan 8.150 nan 0.000 0.455 194 F N -2.404 117.469 119.950 -0.128 0.000 2.645 194 F HA 0.515 5.042 4.527 -0.001 0.000 0.310 194 F C -0.485 175.428 175.800 0.188 0.000 1.102 194 F CA -1.014 57.024 58.000 0.064 0.000 0.952 194 F CB 1.992 41.031 39.000 0.064 0.000 1.326 194 F HN -0.210 nan 8.300 nan 0.000 0.456 195 V N 1.615 121.836 119.914 0.512 0.000 2.481 195 V HA 0.227 4.347 4.120 -0.000 0.000 0.286 195 V C -1.313 175.014 176.094 0.388 0.000 1.042 195 V CA -0.712 61.805 62.300 0.362 0.000 0.928 195 V CB 1.364 33.385 31.823 0.329 0.000 0.986 195 V HN 0.614 nan 8.190 nan 0.000 0.462 196 Y N 5.088 125.456 120.300 0.112 0.000 2.328 196 Y HA 0.568 5.118 4.550 0.001 0.000 0.333 196 Y C -0.259 175.549 175.900 -0.153 0.000 0.958 196 Y CA -0.731 57.340 58.100 -0.049 0.000 1.167 196 Y CB 1.230 39.577 38.460 -0.189 0.000 1.151 196 Y HN 0.521 nan 8.280 nan 0.000 0.470 197 L N 7.109 128.057 121.223 -0.458 0.000 2.367 197 L HA 0.287 4.627 4.340 -0.000 0.000 0.275 197 L C -0.905 175.741 176.870 -0.372 0.000 1.129 197 L CA -0.576 54.038 54.840 -0.376 0.000 0.839 197 L CB 0.806 42.645 42.059 -0.367 0.000 1.133 197 L HN 0.522 nan 8.230 nan 0.000 0.453 198 L N 3.812 124.929 121.223 -0.178 0.000 2.372 198 L HA 0.378 4.718 4.340 -0.000 0.000 0.274 198 L C -0.694 176.143 176.870 -0.055 0.000 0.988 198 L CA -0.306 54.487 54.840 -0.079 0.000 0.833 198 L CB 1.643 43.680 42.059 -0.038 0.000 1.236 198 L HN 0.424 nan 8.230 nan 0.000 0.410 199 D N 3.640 124.026 120.400 -0.024 0.000 2.441 199 D HA 0.132 4.772 4.640 -0.000 0.000 0.221 199 D C 1.213 177.529 176.300 0.027 0.000 1.156 199 D CA 0.029 54.036 54.000 0.012 0.000 0.896 199 D CB 1.087 41.903 40.800 0.027 0.000 1.028 199 D HN 0.421 nan 8.370 nan 0.000 0.509 200 V N 1.720 121.639 119.914 0.009 0.000 2.407 200 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 200 V C 1.335 177.427 176.094 -0.003 0.000 1.055 200 V CA 1.469 63.758 62.300 -0.018 0.000 1.049 200 V CB -0.302 31.431 31.823 -0.151 0.000 0.662 200 V HN 0.313 nan 8.190 nan 0.000 0.455 201 D N 1.627 122.038 120.400 0.018 0.000 2.149 201 D HA -0.008 4.631 4.640 -0.000 0.000 0.201 201 D C 2.172 178.501 176.300 0.047 0.000 0.972 201 D CA 1.816 55.835 54.000 0.031 0.000 0.835 201 D CB -0.452 40.379 40.800 0.052 0.000 0.966 201 D HN 0.614 nan 8.370 nan 0.000 0.476 202 G N 0.019 108.854 108.800 0.059 0.000 2.813 202 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.209 202 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.209 202 G C 0.502 175.490 174.900 0.146 0.000 1.150 202 G CA -0.270 44.876 45.100 0.076 0.000 0.785 202 G HN 0.166 nan 8.290 nan 0.000 0.535 203 R N -0.130 120.449 120.500 0.132 0.000 3.333 203 R HA -0.171 4.169 4.340 -0.000 0.000 0.256 203 R C -0.243 176.171 176.300 0.190 0.000 1.010 203 R CA 1.031 57.228 56.100 0.162 0.000 0.680 203 R CB -1.632 28.782 30.300 0.189 0.000 1.102 203 R HN 0.616 nan 8.270 nan 0.000 0.440 204 E N -0.556 119.728 120.200 0.141 0.000 2.317 204 E HA 0.663 5.013 4.350 -0.000 0.000 0.270 204 E C -0.266 176.360 176.600 0.044 0.000 0.885 204 E CA -0.444 56.030 56.400 0.124 0.000 0.760 204 E CB 2.034 31.810 29.700 0.126 0.000 1.227 204 E HN 0.260 nan 8.360 nan 0.000 0.434 205 G N 2.170 110.959 108.800 -0.018 0.000 2.733 205 G HA2 0.685 4.645 3.960 -0.000 0.000 0.288 205 G HA3 0.685 4.645 3.960 -0.000 0.000 0.288 205 G C -1.286 173.312 174.900 -0.503 0.000 1.373 205 G CA -0.714 44.203 45.100 -0.305 0.000 0.895 205 G HN 0.447 nan 8.290 nan 0.000 0.479 206 R N -0.870 119.123 120.500 -0.846 0.000 2.698 206 R HA 0.755 5.095 4.340 -0.000 0.000 0.275 206 R C -1.420 174.311 176.300 -0.948 0.000 1.001 206 R CA -0.722 54.876 56.100 -0.836 0.000 0.896 206 R CB 2.585 32.430 30.300 -0.758 0.000 1.218 206 R HN 0.630 nan 8.270 nan 0.000 0.462 207 T N 0.684 114.699 114.554 -0.897 0.000 2.885 207 T HA 0.562 4.912 4.350 -0.000 0.000 0.322 207 T C -1.618 172.835 174.700 -0.412 0.000 1.387 207 T CA -0.534 61.334 62.100 -0.386 0.000 1.041 207 T CB 1.074 69.889 68.868 -0.088 0.000 1.287 207 T HN 0.448 nan 8.240 nan 0.000 0.491 208 W N 1.504 122.876 121.300 0.121 0.000 3.017 208 W HA 0.346 5.006 4.660 0.000 0.000 0.341 208 W C -0.219 176.498 176.519 0.331 0.000 1.180 208 W CA -0.722 56.753 57.345 0.218 0.000 1.097 208 W CB 1.018 30.623 29.460 0.242 0.000 1.468 208 W HN 0.853 nan 8.180 nan 0.000 0.584 209 D N -0.895 119.904 120.400 0.666 0.000 2.346 209 D HA -0.120 4.520 4.640 -0.000 0.000 0.236 209 D C 1.013 177.635 176.300 0.538 0.000 1.259 209 D CA 0.147 54.469 54.000 0.537 0.000 0.898 209 D CB 0.077 41.083 40.800 0.343 0.000 1.178 209 D HN 0.498 nan 8.370 nan 0.000 0.457 210 N N -0.332 118.678 118.700 0.517 0.000 2.348 210 N HA -0.187 4.553 4.740 -0.000 0.000 0.185 210 N C 1.383 177.021 175.510 0.214 0.000 1.019 210 N CA 0.597 53.869 53.050 0.369 0.000 0.880 210 N CB -0.296 38.329 38.487 0.230 0.000 0.965 210 N HN 0.377 nan 8.380 nan 0.000 0.437 211 L N -0.612 120.719 121.223 0.179 0.000 2.592 211 L HA 0.289 4.629 4.340 -0.000 0.000 0.227 211 L C 1.229 178.113 176.870 0.024 0.000 1.127 211 L CA 0.281 55.167 54.840 0.078 0.000 0.884 211 L CB -0.101 41.999 42.059 0.068 0.000 1.065 211 L HN 0.438 nan 8.230 nan 0.000 0.457 212 G N 0.392 109.249 108.800 0.094 0.000 2.160 212 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.251 212 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.251 212 G C 0.757 175.638 174.900 -0.033 0.000 1.008 212 G CA 0.507 45.550 45.100 -0.095 0.000 0.724 212 G HN 0.331 nan 8.290 nan 0.000 0.514 213 L N -1.242 120.084 121.223 0.172 0.000 2.200 213 L HA 0.246 4.586 4.340 -0.000 0.000 0.200 213 L C 1.058 178.119 176.870 0.318 0.000 1.072 213 L CA 0.718 55.667 54.840 0.182 0.000 0.787 213 L CB 0.010 42.145 42.059 0.125 0.000 0.957 213 L HN 0.137 nan 8.230 nan 0.000 0.459 214 V N 0.555 120.711 119.914 0.404 0.000 2.417 214 V HA 0.216 4.336 4.120 -0.000 0.000 0.291 214 V C -0.178 176.224 176.094 0.513 0.000 1.024 214 V CA -0.754 61.796 62.300 0.416 0.000 0.861 214 V CB 1.792 33.813 31.823 0.329 0.000 0.985 214 V HN 0.150 nan 8.190 nan 0.000 0.436 215 E N 2.779 123.123 120.200 0.239 0.000 2.283 215 E HA 0.227 4.577 4.350 -0.000 0.000 0.278 215 E C -0.897 175.533 176.600 -0.283 0.000 1.027 215 E CA -0.611 55.601 56.400 -0.313 0.000 0.843 215 E CB 1.080 30.482 29.700 -0.497 0.000 1.062 215 E HN 0.743 nan 8.360 nan 0.000 0.401 216 D N 2.910 122.947 120.400 -0.606 0.000 2.304 216 D HA 0.038 4.678 4.640 -0.000 0.000 0.250 216 D C 0.713 176.705 176.300 -0.513 0.000 1.107 216 D CA -0.302 53.157 54.000 -0.901 0.000 0.885 216 D CB 1.749 41.850 40.800 -1.164 0.000 1.192 216 D HN 0.216 nan 8.370 nan 0.000 0.436 217 V N 2.337 122.019 119.914 -0.387 0.000 2.379 217 V HA 0.142 4.262 4.120 -0.000 0.000 0.245 217 V C 0.823 176.784 176.094 -0.221 0.000 1.044 217 V CA 1.666 63.824 62.300 -0.237 0.000 1.036 217 V CB -0.618 31.113 31.823 -0.153 0.000 0.664 217 V HN 0.750 nan 8.190 nan 0.000 0.453 218 A N -0.800 121.866 122.820 -0.257 0.000 2.509 218 A HA 0.562 4.882 4.320 -0.000 0.000 0.282 218 A C -0.320 177.161 177.584 -0.170 0.000 1.054 218 A CA -0.292 51.621 52.037 -0.207 0.000 0.820 218 A CB 0.995 19.934 19.000 -0.101 0.000 1.333 218 A HN 0.103 nan 8.150 nan 0.000 0.409 219 T N 2.402 116.857 114.554 -0.166 0.000 3.016 219 T HA 0.399 4.749 4.350 -0.000 0.000 0.335 219 T C 1.568 176.220 174.700 -0.080 0.000 1.176 219 T CA 0.446 62.495 62.100 -0.084 0.000 0.987 219 T CB 1.030 69.819 68.868 -0.132 0.000 1.073 219 T HN 0.978 nan 8.240 nan 0.000 0.547 220 G N 2.162 111.073 108.800 0.184 0.000 2.450 220 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 220 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 220 G C 1.756 176.684 174.900 0.047 0.000 1.130 220 G CA 1.047 46.270 45.100 0.206 0.000 0.760 220 G HN 0.702 nan 8.290 nan 0.000 0.557 221 S N 0.385 116.126 115.700 0.068 0.000 2.481 221 S HA 0.345 4.814 4.470 -0.000 0.000 0.231 221 S C 2.295 176.859 174.600 -0.060 0.000 0.996 221 S CA 1.091 59.347 58.200 0.093 0.000 0.942 221 S CB 0.037 63.388 63.200 0.252 0.000 0.768 221 S HN 0.516 nan 8.310 nan 0.000 0.520 222 A N 1.176 123.726 122.820 -0.449 0.000 2.095 222 A HA 0.702 5.022 4.320 -0.000 0.000 0.212 222 A C 2.311 179.467 177.584 -0.713 0.000 1.162 222 A CA 0.707 52.146 52.037 -0.995 0.000 0.753 222 A CB -0.907 17.066 19.000 -1.711 0.000 0.840 222 A HN 0.659 nan 8.150 nan 0.000 0.468 223 A N 0.032 122.558 122.820 -0.490 0.000 1.933 223 A HA 0.133 4.453 4.320 -0.000 0.000 0.218 223 A C 2.303 179.721 177.584 -0.277 0.000 1.175 223 A CA 1.873 53.669 52.037 -0.401 0.000 0.628 223 A CB -1.215 17.572 19.000 -0.355 0.000 0.814 223 A HN 0.623 nan 8.150 nan 0.000 0.444 224 G N 0.089 108.772 108.800 -0.195 0.000 2.433 224 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 224 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 224 G C -0.238 174.591 174.900 -0.117 0.000 1.186 224 G CA 1.214 46.241 45.100 -0.121 0.000 0.779 224 G HN 0.478 nan 8.290 nan 0.000 0.543 225 P HA -0.077 nan 4.420 nan 0.000 0.216 225 P C 2.156 179.385 177.300 -0.119 0.000 1.153 225 P CA 0.942 63.941 63.100 -0.169 0.000 0.858 225 P CB -0.124 31.466 31.700 -0.183 0.000 0.789 226 V N -0.008 119.786 119.914 -0.200 0.000 2.343 226 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 226 V C 2.463 178.614 176.094 0.095 0.000 1.051 226 V CA 2.267 64.504 62.300 -0.104 0.000 1.036 226 V CB -1.722 29.950 31.823 -0.251 0.000 0.654 226 V HN 0.106 nan 8.190 nan 0.000 0.451 227 A N 0.003 122.848 122.820 0.042 0.000 1.902 227 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 227 A C 2.435 180.188 177.584 0.281 0.000 1.181 227 A CA 2.141 54.294 52.037 0.193 0.000 0.623 227 A CB -0.833 18.129 19.000 -0.063 0.000 0.818 227 A HN 0.574 nan 8.150 nan 0.000 0.443 228 A N -1.525 121.409 122.820 0.189 0.000 1.902 228 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 228 A C 2.152 180.008 177.584 0.453 0.000 1.181 228 A CA 1.706 53.906 52.037 0.271 0.000 0.623 228 A CB -0.846 18.253 19.000 0.167 0.000 0.818 228 A HN 0.757 nan 8.150 nan 0.000 0.443 229 Y N 0.449 120.930 120.300 0.302 0.000 2.145 229 Y HA -0.177 4.373 4.550 0.000 0.000 0.286 229 Y C 2.001 178.119 175.900 0.363 0.000 1.145 229 Y CA 1.988 60.352 58.100 0.440 0.000 1.148 229 Y CB -0.261 38.343 38.460 0.240 0.000 0.981 229 Y HN 0.218 nan 8.280 nan 0.000 0.507 230 L N -1.095 120.375 121.223 0.411 0.000 2.046 230 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 230 L C 2.324 179.240 176.870 0.076 0.000 1.077 230 L CA 1.123 56.097 54.840 0.223 0.000 0.747 230 L CB -0.731 41.444 42.059 0.193 0.000 0.896 230 L HN 0.149 nan 8.230 nan 0.000 0.432 231 V N -0.331 119.652 119.914 0.116 0.000 2.358 231 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 231 V C 2.463 178.534 176.094 -0.039 0.000 1.047 231 V CA 1.816 64.139 62.300 0.039 0.000 1.035 231 V CB -0.341 31.546 31.823 0.107 0.000 0.658 231 V HN 0.406 nan 8.190 nan 0.000 0.452 232 E N -0.270 119.896 120.200 -0.057 0.000 2.118 232 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 232 E C 1.568 177.865 176.600 -0.505 0.000 0.992 232 E CA 1.655 57.858 56.400 -0.330 0.000 0.804 232 E CB -0.197 29.209 29.700 -0.491 0.000 0.741 232 E HN 0.763 nan 8.360 nan 0.000 0.458 233 Y N -1.214 118.929 120.300 -0.262 0.000 2.493 233 Y HA 0.294 4.845 4.550 0.001 0.000 0.275 233 Y C 1.245 177.070 175.900 -0.126 0.000 1.183 233 Y CA 0.235 58.198 58.100 -0.227 0.000 1.258 233 Y CB 0.966 39.217 38.460 -0.349 0.000 1.108 233 Y HN 0.175 nan 8.280 nan 0.000 0.521 234 G N 0.459 109.234 108.800 -0.041 0.000 2.160 234 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.251 234 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.251 234 G C 0.679 175.556 174.900 -0.038 0.000 1.008 234 G CA 0.648 45.724 45.100 -0.040 0.000 0.724 234 G HN 0.483 nan 8.290 nan 0.000 0.514 235 L N -0.672 120.520 121.223 -0.053 0.000 2.477 235 L HA 0.616 4.956 4.340 -0.000 0.000 0.220 235 L C 1.465 178.225 176.870 -0.183 0.000 1.106 235 L CA 1.034 55.821 54.840 -0.090 0.000 0.851 235 L CB 0.134 42.139 42.059 -0.089 0.000 0.994 235 L HN 0.593 nan 8.230 nan 0.000 0.462 236 A N -0.444 122.236 122.820 -0.233 0.000 2.566 236 A HA 0.838 5.158 4.320 -0.000 0.000 0.292 236 A C -1.192 176.255 177.584 -0.228 0.000 1.112 236 A CA -0.321 51.468 52.037 -0.415 0.000 0.707 236 A CB 1.098 19.495 19.000 -1.005 0.000 1.302 236 A HN -0.039 nan 8.150 nan 0.000 0.409 237 A N 0.754 123.460 122.820 -0.189 0.000 2.301 237 A HA 0.663 4.982 4.320 -0.000 0.000 0.312 237 A C 0.426 178.012 177.584 0.003 0.000 1.182 237 A CA -0.558 51.437 52.037 -0.069 0.000 0.826 237 A CB 0.328 19.299 19.000 -0.047 0.000 1.134 237 A HN 0.874 nan 8.150 nan 0.000 0.501 238 R N 1.192 121.702 120.500 0.017 0.000 2.522 238 R HA 0.327 4.667 4.340 -0.000 0.000 0.284 238 R C 1.275 177.608 176.300 0.055 0.000 1.032 238 R CA 1.670 57.801 56.100 0.051 0.000 1.049 238 R CB 0.035 30.351 30.300 0.027 0.000 0.956 238 R HN 1.655 nan 8.270 nan 0.000 0.422 239 G N 2.952 111.800 108.800 0.079 0.000 2.268 239 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.240 239 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.240 239 G C -0.353 174.596 174.900 0.082 0.000 1.010 239 G CA -0.009 45.131 45.100 0.067 0.000 0.618 239 G HN 0.605 nan 8.290 nan 0.000 0.516 240 E N 2.103 122.369 120.200 0.110 0.000 2.167 240 E HA 0.428 4.778 4.350 -0.000 0.000 0.284 240 E C -2.496 174.237 176.600 0.222 0.000 1.016 240 E CA -1.885 54.590 56.400 0.125 0.000 0.817 240 E CB 1.449 31.205 29.700 0.093 0.000 1.080 240 E HN 0.208 nan 8.360 nan 0.000 0.397 241 P HA 0.082 nan 4.420 nan 0.000 0.268 241 P C -0.684 176.769 177.300 0.256 0.000 1.205 241 P CA 0.221 63.401 63.100 0.133 0.000 0.771 241 P CB 0.239 31.972 31.700 0.054 0.000 0.858 242 F N -0.255 119.693 119.950 -0.003 0.000 2.869 242 F HA 0.793 5.320 4.527 -0.000 0.000 0.325 242 F C -1.612 174.161 175.800 -0.044 0.000 1.184 242 F CA -1.336 56.655 58.000 -0.015 0.000 0.951 242 F CB 0.738 39.731 39.000 -0.011 0.000 1.421 242 F HN -0.023 nan 8.300 nan 0.000 0.501 243 V N 2.293 122.245 119.914 0.064 0.000 2.656 243 V HA 0.525 4.645 4.120 -0.000 0.000 0.307 243 V C -0.471 175.462 176.094 -0.268 0.000 1.051 243 V CA -0.719 61.483 62.300 -0.164 0.000 0.893 243 V CB 1.698 33.445 31.823 -0.127 0.000 0.999 243 V HN 0.670 nan 8.190 nan 0.000 0.426 244 L N 4.105 125.084 121.223 -0.406 0.000 2.334 244 L HA 0.700 5.040 4.340 -0.000 0.000 0.270 244 L C -0.583 175.933 176.870 -0.589 0.000 1.018 244 L CA -0.798 53.799 54.840 -0.404 0.000 0.811 244 L CB 1.577 43.469 42.059 -0.278 0.000 1.271 244 L HN 0.595 nan 8.230 nan 0.000 0.443 245 H N 1.764 120.799 119.070 -0.059 0.000 2.538 245 H HA 0.532 5.088 4.556 0.000 0.000 0.353 245 H C -1.187 174.100 175.328 -0.069 0.000 1.109 245 H CA -0.529 55.482 56.048 -0.062 0.000 1.192 245 H CB 2.695 32.442 29.762 -0.025 0.000 1.555 245 H HN 0.506 nan 8.280 nan 0.000 0.518 246 Q N 0.086 119.893 119.800 0.012 0.000 2.472 246 Q HA 0.438 4.778 4.340 -0.000 0.000 0.281 246 Q C -0.084 175.892 176.000 -0.039 0.000 0.997 246 Q CA -0.003 55.779 55.803 -0.034 0.000 0.828 246 Q CB 2.175 30.850 28.738 -0.104 0.000 1.443 246 Q HN 0.951 nan 8.270 nan 0.000 0.390 247 G N 1.986 110.765 108.800 -0.036 0.000 2.218 247 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 247 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 247 G C 0.636 175.519 174.900 -0.028 0.000 0.994 247 G CA 0.446 45.521 45.100 -0.042 0.000 0.637 247 G HN 0.624 nan 8.290 nan 0.000 0.505 248 R N -0.108 120.362 120.500 -0.051 0.000 2.105 248 R HA 0.051 4.391 4.340 -0.000 0.000 0.239 248 R C 1.988 178.125 176.300 -0.272 0.000 1.135 248 R CA 2.079 58.061 56.100 -0.197 0.000 0.967 248 R CB -0.410 29.694 30.300 -0.327 0.000 0.861 248 R HN 0.418 nan 8.270 nan 0.000 0.442 249 F N 0.077 119.986 119.950 -0.068 0.000 2.699 249 F HA 0.028 4.554 4.527 -0.001 0.000 0.298 249 F C 1.229 177.009 175.800 -0.034 0.000 1.154 249 F CA 0.587 58.559 58.000 -0.046 0.000 1.457 249 F CB 0.252 39.221 39.000 -0.052 0.000 1.106 249 F HN 0.005 nan 8.300 nan 0.000 0.585 250 L N -0.563 120.701 121.223 0.068 0.000 2.857 250 L HA 0.199 4.539 4.340 -0.000 0.000 0.249 250 L C 0.045 176.919 176.870 0.005 0.000 1.172 250 L CA -0.033 54.829 54.840 0.037 0.000 0.980 250 L CB -0.262 41.805 42.059 0.014 0.000 1.299 250 L HN -0.037 nan 8.230 nan 0.000 0.535 251 E N 0.608 120.793 120.200 -0.026 0.000 2.586 251 E HA -0.237 4.113 4.350 -0.000 0.000 0.259 251 E C 0.110 176.693 176.600 -0.027 0.000 1.107 251 E CA 0.605 56.982 56.400 -0.038 0.000 0.754 251 E CB -1.090 28.598 29.700 -0.021 0.000 1.335 251 E HN 0.409 nan 8.360 nan 0.000 0.411 252 R N -0.135 120.348 120.500 -0.029 0.000 2.653 252 R HA 0.194 4.534 4.340 -0.000 0.000 0.269 252 R C -2.533 173.755 176.300 -0.021 0.000 1.603 252 R CA -1.701 54.388 56.100 -0.019 0.000 1.671 252 R CB 1.076 31.368 30.300 -0.013 0.000 1.300 252 R HN 0.004 nan 8.270 nan 0.000 0.668 253 P HA -0.006 nan 4.420 nan 0.000 0.265 253 P C -0.557 176.754 177.300 0.019 0.000 1.193 253 P CA 0.356 63.449 63.100 -0.012 0.000 0.765 253 P CB 1.243 32.930 31.700 -0.021 0.000 0.823 254 S N 2.536 118.252 115.700 0.028 0.000 2.542 254 S HA 0.514 4.984 4.470 -0.000 0.000 0.293 254 S C -0.370 174.250 174.600 0.034 0.000 1.089 254 S CA -0.801 57.425 58.200 0.043 0.000 0.961 254 S CB 2.069 65.272 63.200 0.004 0.000 1.062 254 S HN 0.416 nan 8.310 nan 0.000 0.483 255 R N 2.052 122.589 120.500 0.061 0.000 2.310 255 R HA 0.517 4.857 4.340 -0.000 0.000 0.324 255 R C -1.877 174.389 176.300 -0.058 0.000 0.955 255 R CA -0.636 55.471 56.100 0.012 0.000 0.830 255 R CB 0.254 30.620 30.300 0.111 0.000 1.154 255 R HN 0.474 nan 8.270 nan 0.000 0.458 256 L N 4.567 125.610 121.223 -0.300 0.000 2.276 256 L HA 0.329 4.669 4.340 -0.000 0.000 0.286 256 L C -0.445 176.275 176.870 -0.251 0.000 1.024 256 L CA -0.442 54.123 54.840 -0.459 0.000 0.826 256 L CB 1.507 43.031 42.059 -0.892 0.000 1.211 256 L HN 0.445 nan 8.230 nan 0.000 0.422 257 D N 2.876 123.238 120.400 -0.064 0.000 2.308 257 D HA 0.462 5.101 4.640 -0.000 0.000 0.251 257 D C -0.097 176.109 176.300 -0.156 0.000 1.127 257 D CA 0.115 54.073 54.000 -0.071 0.000 0.876 257 D CB 2.096 42.956 40.800 0.101 0.000 1.176 257 D HN 0.289 nan 8.370 nan 0.000 0.446 258 V N -0.204 119.512 119.914 -0.330 0.000 3.007 258 V HA 0.661 4.781 4.120 -0.000 0.000 0.311 258 V C -0.919 174.934 176.094 -0.401 0.000 1.120 258 V CA -0.878 61.176 62.300 -0.410 0.000 0.980 258 V CB 2.415 33.863 31.823 -0.625 0.000 1.033 258 V HN 0.489 nan 8.190 nan 0.000 0.429 259 Q N 1.827 121.505 119.800 -0.203 0.000 2.268 259 Q HA 0.578 4.918 4.340 -0.000 0.000 0.266 259 Q C -2.151 173.857 176.000 0.013 0.000 1.006 259 Q CA -0.587 55.184 55.803 -0.053 0.000 0.824 259 Q CB 2.781 31.520 28.738 0.002 0.000 1.306 259 Q HN 0.846 nan 8.270 nan 0.000 0.424 260 V N 3.151 123.125 119.914 0.100 0.000 2.320 260 V HA 0.435 4.555 4.120 -0.000 0.000 0.265 260 V C 0.482 176.627 176.094 0.084 0.000 1.048 260 V CA -0.300 62.060 62.300 0.100 0.000 0.865 260 V CB 0.352 32.262 31.823 0.145 0.000 1.043 260 V HN 0.795 nan 8.190 nan 0.000 0.474 261 A N 3.947 126.803 122.820 0.060 0.000 2.425 261 A HA 0.370 4.690 4.320 -0.000 0.000 0.242 261 A C 1.648 179.260 177.584 0.046 0.000 1.077 261 A CA 0.431 52.498 52.037 0.050 0.000 0.781 261 A CB 0.258 19.283 19.000 0.040 0.000 1.020 261 A HN 0.988 nan 8.150 nan 0.000 0.494 262 T N -1.051 113.525 114.554 0.038 0.000 2.962 262 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 262 T C 0.746 175.461 174.700 0.026 0.000 1.088 262 T CA 1.378 63.496 62.100 0.029 0.000 1.127 262 T CB -0.354 68.526 68.868 0.022 0.000 0.883 262 T HN 0.752 nan 8.240 nan 0.000 0.493 263 D N 0.727 121.143 120.400 0.027 0.000 2.328 263 D HA 0.231 4.871 4.640 -0.000 0.000 0.226 263 D C 1.608 177.926 176.300 0.031 0.000 1.066 263 D CA 0.626 54.641 54.000 0.025 0.000 0.861 263 D CB -0.368 40.445 40.800 0.023 0.000 0.912 263 D HN 0.608 nan 8.370 nan 0.000 0.521 264 G N 0.380 109.203 108.800 0.038 0.000 2.307 264 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.210 264 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.210 264 G C 0.332 175.263 174.900 0.052 0.000 1.005 264 G CA 0.154 45.282 45.100 0.046 0.000 0.634 264 G HN 0.577 nan 8.290 nan 0.000 0.496 265 S N 0.642 116.368 115.700 0.044 0.000 2.533 265 S HA 0.478 4.948 4.470 -0.000 0.000 0.282 265 S C 0.491 175.116 174.600 0.040 0.000 1.304 265 S CA 0.216 58.441 58.200 0.041 0.000 1.063 265 S CB 0.879 64.100 63.200 0.036 0.000 0.881 265 S HN 1.043 nan 8.310 nan 0.000 0.493 266 V N 7.144 127.079 119.914 0.035 0.000 2.383 266 V HA 0.455 4.575 4.120 -0.000 0.000 0.275 266 V C 0.392 176.491 176.094 0.009 0.000 1.036 266 V CA -0.629 61.684 62.300 0.022 0.000 0.889 266 V CB 0.798 32.630 31.823 0.016 0.000 0.985 266 V HN 0.832 nan 8.190 nan 0.000 0.459 267 R N 3.277 123.776 120.500 -0.002 0.000 2.460 267 R HA 0.809 5.149 4.340 -0.000 0.000 0.303 267 R C -1.295 174.991 176.300 -0.023 0.000 0.968 267 R CA -0.619 55.482 56.100 0.001 0.000 0.889 267 R CB 2.168 32.478 30.300 0.016 0.000 1.123 267 R HN 0.529 nan 8.270 nan 0.000 0.455 268 V N 1.586 121.501 119.914 0.000 0.000 2.638 268 V HA 0.780 4.899 4.120 -0.000 0.000 0.306 268 V C 0.066 176.192 176.094 0.054 0.000 1.052 268 V CA -0.649 61.660 62.300 0.016 0.000 0.885 268 V CB 1.981 33.826 31.823 0.036 0.000 0.999 268 V HN 1.007 nan 8.190 nan 0.000 0.424 269 G N 1.737 110.589 108.800 0.086 0.000 2.682 269 G HA2 0.916 4.876 3.960 -0.000 0.000 0.290 269 G HA3 0.916 4.876 3.960 -0.000 0.000 0.290 269 G C -0.591 174.276 174.900 -0.055 0.000 1.425 269 G CA -0.146 44.918 45.100 -0.060 0.000 0.807 269 G HN 1.278 nan 8.290 nan 0.000 0.482 270 G N -1.716 106.707 108.800 -0.628 0.000 2.349 270 G HA2 0.471 4.431 3.960 -0.000 0.000 0.294 270 G HA3 0.471 4.431 3.960 -0.000 0.000 0.294 270 G C -1.524 172.936 174.900 -0.733 0.000 1.380 270 G CA -0.934 43.913 45.100 -0.423 0.000 0.811 270 G HN 0.692 nan 8.290 nan 0.000 0.519 271 H N -0.957 118.055 119.070 -0.097 0.000 2.707 271 H HA 0.483 5.039 4.556 -0.000 0.000 0.359 271 H C -0.254 175.014 175.328 -0.099 0.000 1.113 271 H CA 0.357 56.393 56.048 -0.020 0.000 1.422 271 H CB 1.691 31.515 29.762 0.102 0.000 1.443 271 H HN 0.251 nan 8.280 nan 0.000 0.591 272 V N 4.153 124.111 119.914 0.075 0.000 2.531 272 V HA 0.138 4.258 4.120 -0.000 0.000 0.301 272 V C -0.232 175.914 176.094 0.088 0.000 1.034 272 V CA -0.916 61.388 62.300 0.007 0.000 0.865 272 V CB 1.929 33.707 31.823 -0.075 0.000 0.995 272 V HN 0.648 nan 8.190 nan 0.000 0.424 273 Q N 3.234 123.059 119.800 0.041 0.000 2.266 273 Q HA 0.602 4.942 4.340 -0.000 0.000 0.261 273 Q C -1.024 174.989 176.000 0.022 0.000 0.985 273 Q CA -0.862 54.964 55.803 0.037 0.000 0.873 273 Q CB 2.907 31.653 28.738 0.014 0.000 1.306 273 Q HN 0.586 nan 8.270 nan 0.000 0.447 274 L N 2.929 124.163 121.223 0.018 0.000 2.294 274 L HA 0.238 4.577 4.340 -0.000 0.000 0.283 274 L C -0.345 176.524 176.870 -0.001 0.000 1.015 274 L CA 0.079 54.910 54.840 -0.015 0.000 0.831 274 L CB 0.720 42.731 42.059 -0.080 0.000 1.217 274 L HN 0.610 nan 8.230 nan 0.000 0.420 275 L N 4.643 125.877 121.223 0.018 0.000 2.388 275 L HA 0.660 5.000 4.340 -0.000 0.000 0.209 275 L C 0.527 177.402 176.870 0.009 0.000 1.061 275 L CA 0.930 55.778 54.840 0.014 0.000 0.834 275 L CB -0.094 41.975 42.059 0.017 0.000 1.029 275 L HN 0.754 nan 8.230 nan 0.000 0.473 276 A N -0.708 122.123 122.820 0.017 0.000 2.589 276 A HA 0.659 4.979 4.320 -0.000 0.000 0.296 276 A C -0.962 176.540 177.584 -0.137 0.000 1.062 276 A CA -0.592 51.411 52.037 -0.057 0.000 0.686 276 A CB 1.204 20.152 19.000 -0.087 0.000 1.282 276 A HN -0.012 nan 8.150 nan 0.000 0.404 277 R N 1.346 121.645 120.500 -0.334 0.000 2.310 277 R HA 0.683 5.023 4.340 -0.000 0.000 0.324 277 R C -0.583 175.264 176.300 -0.755 0.000 0.955 277 R CA -0.110 55.500 56.100 -0.816 0.000 0.830 277 R CB 1.258 31.021 30.300 -0.894 0.000 1.154 277 R HN 1.121 nan 8.270 nan 0.000 0.458 278 A N 4.329 126.536 122.820 -1.021 0.000 2.318 278 A HA 0.440 4.760 4.320 -0.000 0.000 0.324 278 A C -0.931 176.156 177.584 -0.829 0.000 1.170 278 A CA -0.771 50.684 52.037 -0.969 0.000 0.810 278 A CB 1.229 19.265 19.000 -1.606 0.000 1.198 278 A HN 0.695 nan 8.150 nan 0.000 0.484 279 E N 2.422 122.325 120.200 -0.495 0.000 2.158 279 E HA 0.362 4.712 4.350 -0.000 0.000 0.271 279 E C -0.657 175.825 176.600 -0.196 0.000 0.911 279 E CA -0.433 55.772 56.400 -0.327 0.000 0.767 279 E CB 1.669 31.230 29.700 -0.231 0.000 1.120 279 E HN 0.623 nan 8.360 nan 0.000 0.405 280 L N 3.134 124.276 121.223 -0.136 0.000 2.426 280 L HA 0.130 4.470 4.340 -0.000 0.000 0.271 280 L C 1.222 178.110 176.870 0.029 0.000 1.169 280 L CA -0.013 54.818 54.840 -0.015 0.000 0.836 280 L CB 0.335 42.389 42.059 -0.009 0.000 1.112 280 L HN 0.448 nan 8.230 nan 0.000 0.465 281 L N 1.637 122.913 121.223 0.089 0.000 2.808 281 L HA 0.215 4.555 4.340 -0.000 0.000 0.246 281 L C 0.498 177.431 176.870 0.105 0.000 1.153 281 L CA 0.211 55.095 54.840 0.074 0.000 0.956 281 L CB 0.525 42.621 42.059 0.063 0.000 1.270 281 L HN 0.666 nan 8.230 nan 0.000 0.528 282 T N -0.798 113.853 114.554 0.163 0.000 2.900 282 T HA 0.551 4.901 4.350 -0.000 0.000 0.303 282 T C -0.352 174.470 174.700 0.203 0.000 1.142 282 T CA -0.404 61.795 62.100 0.165 0.000 1.007 282 T CB 1.768 70.740 68.868 0.173 0.000 1.156 282 T HN 0.124 nan 8.240 nan 0.000 0.490 283 S N 0.000 115.789 115.700 0.149 0.000 2.498 283 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 283 S CA 0.000 58.289 58.200 0.148 0.000 1.107 283 S CB 0.000 63.257 63.200 0.095 0.000 0.593 283 S HN 0.000 nan 8.310 nan 0.000 0.517