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 1vju_1_B DATA FIRST_RESID 6 DATA SEQUENCE HHHXSLAVEA VKDFLLKLQD DICEALEAED GQATFVEDKW TREGGGGGRT DATA SEQUENCE RVXVDGAVIE KGGVNFSHVY GKGLXXXXXX XXXDIAGCNF EAXGVSLVIH DATA SEQUENCE PKNPHVPTSH ANVRLFVAER EGKEPVWWFG GGFDLTPYYA VEEDCRDFHQ DATA SEQUENCE VAQDLCKPFG ADVYARFKGW CDEYFFIPYR NEARGIGGLF FDDLNEWPFE DATA SEQUENCE KCFEFVQAVG KGYXDAYIPI VNRRKNTPYT EQQVEFQEFR RGRYAEFNLV DATA SEQUENCE IDRGTKFGLQ SGGRTESILI SLPPRARWGY NWQPEPGTPE ARLTEYFLTK DATA SEQUENCE RQWV 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.318 175.328 -0.016 0.000 0.993 6 H CA 0.000 56.037 56.048 -0.019 0.000 1.023 6 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 7 H N 1.090 120.116 119.070 -0.073 0.000 2.321 7 H HA -0.076 4.481 4.556 0.001 0.000 0.300 7 H C 1.422 176.690 175.328 -0.099 0.000 1.087 7 H CA 1.981 57.983 56.048 -0.076 0.000 1.319 7 H CB -0.369 29.361 29.762 -0.055 0.000 1.379 7 H HN 0.680 nan 8.280 nan 0.000 0.501 11 L N 2.362 123.414 121.223 -0.286 0.000 2.093 11 L HA 0.292 4.633 4.340 0.001 0.000 0.208 11 L C 2.331 179.093 176.870 -0.180 0.000 1.085 11 L CA 1.980 56.685 54.840 -0.226 0.000 0.755 11 L CB -0.551 41.365 42.059 -0.238 0.000 0.904 11 L HN 0.467 nan 8.230 nan 0.000 0.435 12 A N -0.391 122.282 122.820 -0.245 0.000 1.898 12 A HA -0.108 4.212 4.320 0.001 0.000 0.216 12 A C 2.176 179.633 177.584 -0.211 0.000 1.181 12 A CA 1.717 53.615 52.037 -0.231 0.000 0.620 12 A CB -0.890 17.813 19.000 -0.494 0.000 0.819 12 A HN 0.327 nan 8.150 nan 0.000 0.442 13 V N 0.137 119.887 119.914 -0.275 0.000 2.427 13 V HA -0.247 3.874 4.120 0.001 0.000 0.248 13 V C 2.493 178.481 176.094 -0.177 0.000 1.051 13 V CA 2.186 64.365 62.300 -0.202 0.000 1.048 13 V CB -0.676 31.009 31.823 -0.231 0.000 0.666 13 V HN 0.779 nan 8.190 nan 0.000 0.456 14 E N 0.395 120.499 120.200 -0.160 0.000 2.153 14 E HA -0.222 4.128 4.350 0.001 0.000 0.194 14 E C 2.190 178.754 176.600 -0.060 0.000 0.988 14 E CA 1.300 57.628 56.400 -0.119 0.000 0.811 14 E CB -0.158 29.479 29.700 -0.106 0.000 0.746 14 E HN 0.581 nan 8.360 nan 0.000 0.466 15 A N 0.390 123.187 122.820 -0.038 0.000 1.969 15 A HA -0.092 4.228 4.320 0.001 0.000 0.218 15 A C 2.337 179.983 177.584 0.104 0.000 1.169 15 A CA 1.140 53.225 52.037 0.080 0.000 0.635 15 A CB -0.403 18.698 19.000 0.169 0.000 0.810 15 A HN 0.214 nan 8.150 nan 0.000 0.445 16 V N 0.285 120.080 119.914 -0.198 0.000 2.307 16 V HA -0.258 3.863 4.120 0.001 0.000 0.245 16 V C 2.508 178.688 176.094 0.144 0.000 1.045 16 V CA 2.299 64.487 62.300 -0.186 0.000 1.024 16 V CB -0.647 30.990 31.823 -0.310 0.000 0.651 16 V HN 0.669 nan 8.190 nan 0.000 0.449 17 K N -0.038 120.374 120.400 0.021 0.000 2.032 17 K HA -0.259 4.061 4.320 0.001 0.000 0.209 17 K C 1.857 178.506 176.600 0.083 0.000 1.048 17 K CA 2.098 58.412 56.287 0.046 0.000 0.927 17 K CB -0.250 32.174 32.500 -0.125 0.000 0.712 17 K HN 0.430 nan 8.250 nan 0.000 0.441 18 D N -0.037 120.407 120.400 0.073 0.000 2.144 18 D HA -0.154 4.487 4.640 0.001 0.000 0.200 18 D C 1.595 177.967 176.300 0.120 0.000 0.978 18 D CA 0.761 54.796 54.000 0.057 0.000 0.833 18 D CB -0.251 40.586 40.800 0.061 0.000 0.961 18 D HN 0.249 nan 8.370 nan 0.000 0.470 19 F N 1.412 121.445 119.950 0.138 0.000 2.134 19 F HA -0.129 4.399 4.527 0.001 0.000 0.299 19 F C 1.956 177.836 175.800 0.133 0.000 1.097 19 F CA 1.148 59.252 58.000 0.173 0.000 1.264 19 F CB -0.431 38.784 39.000 0.359 0.000 1.001 19 F HN -0.115 nan 8.300 nan 0.000 0.479 20 L N -0.144 120.995 121.223 -0.140 0.000 2.056 20 L HA -0.212 4.129 4.340 0.001 0.000 0.207 20 L C 2.564 179.322 176.870 -0.187 0.000 1.078 20 L CA 1.165 55.886 54.840 -0.198 0.000 0.749 20 L CB -0.792 41.415 42.059 0.245 0.000 0.901 20 L HN 0.233 nan 8.230 nan 0.000 0.433 21 L N -0.149 120.914 121.223 -0.265 0.000 2.046 21 L HA -0.242 4.099 4.340 0.001 0.000 0.208 21 L C 2.714 179.409 176.870 -0.291 0.000 1.077 21 L CA 1.374 55.930 54.840 -0.473 0.000 0.747 21 L CB -0.457 41.313 42.059 -0.483 0.000 0.896 21 L HN 0.251 nan 8.230 nan 0.000 0.432 22 K N 0.224 120.492 120.400 -0.219 0.000 2.057 22 K HA -0.225 4.095 4.320 0.001 0.000 0.207 22 K C 2.165 178.651 176.600 -0.190 0.000 1.049 22 K CA 1.248 57.439 56.287 -0.161 0.000 0.931 22 K CB -0.065 32.392 32.500 -0.073 0.000 0.714 22 K HN 0.066 nan 8.250 nan 0.000 0.440 23 L N 1.837 122.864 121.223 -0.327 0.000 2.046 23 L HA -0.195 4.145 4.340 0.001 0.000 0.208 23 L C 2.505 179.264 176.870 -0.186 0.000 1.077 23 L CA 1.757 56.414 54.840 -0.304 0.000 0.747 23 L CB -0.652 41.061 42.059 -0.577 0.000 0.896 23 L HN 0.325 nan 8.230 nan 0.000 0.432 24 Q N -0.775 118.916 119.800 -0.181 0.000 2.030 24 Q HA -0.261 4.079 4.340 0.001 0.000 0.204 24 Q C 1.774 177.675 176.000 -0.164 0.000 0.986 24 Q CA 2.247 57.962 55.803 -0.147 0.000 0.843 24 Q CB -0.131 28.541 28.738 -0.110 0.000 0.904 24 Q HN 0.536 nan 8.270 nan 0.000 0.420 25 D N 0.506 120.813 120.400 -0.155 0.000 2.123 25 D HA -0.152 4.488 4.640 0.001 0.000 0.196 25 D C 1.493 177.740 176.300 -0.088 0.000 0.992 25 D CA 1.336 55.263 54.000 -0.121 0.000 0.833 25 D CB -0.274 40.464 40.800 -0.105 0.000 0.954 25 D HN 0.343 nan 8.370 nan 0.000 0.455 26 D N -0.069 120.285 120.400 -0.076 0.000 2.149 26 D HA -0.013 4.628 4.640 0.001 0.000 0.201 26 D C 2.327 178.617 176.300 -0.018 0.000 0.972 26 D CA 0.255 54.232 54.000 -0.037 0.000 0.835 26 D CB -0.099 40.686 40.800 -0.026 0.000 0.966 26 D HN 0.261 nan 8.370 nan 0.000 0.476 27 I N 0.419 120.973 120.570 -0.026 0.000 2.202 27 I HA -0.253 3.918 4.170 0.001 0.000 0.242 27 I C 2.361 178.476 176.117 -0.003 0.000 1.091 27 I CA 0.576 61.890 61.300 0.024 0.000 1.368 27 I CB -0.113 37.912 38.000 0.042 0.000 1.058 27 I HN 0.054 nan 8.210 nan 0.000 0.410 28 C N 0.534 119.749 119.300 -0.141 0.000 2.413 28 C HA -0.192 4.268 4.460 0.001 0.000 0.276 28 C C 2.802 177.842 174.990 0.083 0.000 1.248 28 C CA 1.225 60.106 59.018 -0.228 0.000 1.742 28 C CB -1.048 26.393 27.740 -0.499 0.000 2.017 28 C HN 0.547 nan 8.230 nan 0.000 0.481 29 E N 1.092 121.313 120.200 0.036 0.000 2.077 29 E HA -0.196 4.154 4.350 0.001 0.000 0.193 29 E C 2.199 178.846 176.600 0.078 0.000 0.989 29 E CA 1.434 57.873 56.400 0.064 0.000 0.800 29 E CB -0.196 29.519 29.700 0.025 0.000 0.746 29 E HN 0.585 nan 8.360 nan 0.000 0.452 30 A N 1.161 124.020 122.820 0.065 0.000 1.902 30 A HA -0.126 4.194 4.320 0.001 0.000 0.217 30 A C 2.246 179.882 177.584 0.087 0.000 1.181 30 A CA 1.146 53.217 52.037 0.056 0.000 0.623 30 A CB -0.605 18.417 19.000 0.036 0.000 0.818 30 A HN 0.322 nan 8.150 nan 0.000 0.443 31 L N -0.920 120.401 121.223 0.163 0.000 2.093 31 L HA -0.163 4.178 4.340 0.001 0.000 0.208 31 L C 2.570 179.542 176.870 0.169 0.000 1.085 31 L CA 1.426 56.390 54.840 0.207 0.000 0.755 31 L CB -0.529 41.755 42.059 0.376 0.000 0.904 31 L HN 0.461 nan 8.230 nan 0.000 0.435 32 E N 0.156 120.482 120.200 0.209 0.000 2.110 32 E HA -0.211 4.140 4.350 0.001 0.000 0.193 32 E C 2.285 178.923 176.600 0.063 0.000 0.988 32 E CA 1.112 57.585 56.400 0.121 0.000 0.804 32 E CB -0.132 29.659 29.700 0.152 0.000 0.745 32 E HN 0.493 nan 8.360 nan 0.000 0.458 33 A N 1.323 124.179 122.820 0.060 0.000 1.930 33 A HA -0.183 4.138 4.320 0.001 0.000 0.217 33 A C 1.970 179.564 177.584 0.016 0.000 1.175 33 A CA 1.129 53.184 52.037 0.030 0.000 0.627 33 A CB -0.168 18.846 19.000 0.024 0.000 0.815 33 A HN 0.042 nan 8.150 nan 0.000 0.443 34 E N 0.036 120.246 120.200 0.017 0.000 2.152 34 E HA -0.137 4.214 4.350 0.001 0.000 0.192 34 E C 1.597 178.196 176.600 -0.002 0.000 0.983 34 E CA 0.958 57.356 56.400 -0.004 0.000 0.818 34 E CB -0.328 29.361 29.700 -0.019 0.000 0.758 34 E HN 0.700 nan 8.360 nan 0.000 0.467 35 D N -0.493 119.910 120.400 0.005 0.000 2.091 35 D HA -0.131 4.509 4.640 0.001 0.000 0.199 35 D C 1.397 177.694 176.300 -0.005 0.000 0.980 35 D CA 1.969 55.965 54.000 -0.006 0.000 0.831 35 D CB 0.279 41.065 40.800 -0.023 0.000 0.987 35 D HN 0.275 nan 8.370 nan 0.000 0.460 36 G N 0.979 109.778 108.800 -0.001 0.000 2.267 36 G HA2 -0.367 3.593 3.960 0.001 0.000 0.257 36 G HA3 -0.367 3.593 3.960 0.001 0.000 0.257 36 G C 0.961 175.859 174.900 -0.004 0.000 0.998 36 G CA 1.048 46.148 45.100 -0.000 0.000 0.620 36 G HN 0.532 nan 8.290 nan 0.000 0.529 37 Q N -0.250 119.543 119.800 -0.012 0.000 2.606 37 Q HA 0.669 5.010 4.340 0.001 0.000 0.215 37 Q C 1.568 177.553 176.000 -0.024 0.000 0.908 37 Q CA 0.886 56.680 55.803 -0.014 0.000 0.908 37 Q CB 0.397 29.126 28.738 -0.014 0.000 1.120 37 Q HN 1.003 nan 8.270 nan 0.000 0.628 38 A N 0.780 123.574 122.820 -0.044 0.000 2.264 38 A HA 0.595 4.915 4.320 0.001 0.000 0.304 38 A C -0.227 177.305 177.584 -0.087 0.000 1.100 38 A CA 0.093 52.089 52.037 -0.070 0.000 0.839 38 A CB 0.919 19.857 19.000 -0.104 0.000 1.121 38 A HN 0.444 nan 8.150 nan 0.000 0.496 39 T N -1.907 112.594 114.554 -0.088 0.000 2.906 39 T HA 0.668 5.019 4.350 0.001 0.000 0.295 39 T C -0.559 174.082 174.700 -0.098 0.000 1.075 39 T CA -0.530 61.537 62.100 -0.055 0.000 1.005 39 T CB 0.724 69.609 68.868 0.029 0.000 1.136 39 T HN 0.267 nan 8.240 nan 0.000 0.498 40 F N 0.892 120.861 119.950 0.031 0.000 2.471 40 F HA 0.487 5.015 4.527 0.001 0.000 0.353 40 F C 0.405 176.226 175.800 0.035 0.000 1.113 40 F CA -0.271 57.752 58.000 0.037 0.000 1.262 40 F CB 0.933 39.957 39.000 0.040 0.000 1.146 40 F HN 0.296 nan 8.300 nan 0.000 0.578 41 V N 2.890 122.934 119.914 0.217 0.000 2.459 41 V HA 0.272 4.393 4.120 0.001 0.000 0.295 41 V C -0.250 175.943 176.094 0.165 0.000 1.029 41 V CA -0.970 61.416 62.300 0.145 0.000 0.874 41 V CB 1.565 33.443 31.823 0.092 0.000 0.985 41 V HN 0.714 nan 8.190 nan 0.000 0.438 42 E N 2.881 123.158 120.200 0.128 0.000 2.191 42 E HA 0.369 4.720 4.350 0.001 0.000 0.278 42 E C -1.368 175.304 176.600 0.120 0.000 0.972 42 E CA -0.595 55.878 56.400 0.122 0.000 0.804 42 E CB 1.405 31.156 29.700 0.085 0.000 1.110 42 E HN 0.699 nan 8.360 nan 0.000 0.394 43 D N 4.050 124.543 120.400 0.154 0.000 2.454 43 D HA 0.206 4.846 4.640 0.001 0.000 0.247 43 D C -1.237 175.209 176.300 0.243 0.000 1.129 43 D CA -0.482 53.626 54.000 0.179 0.000 0.877 43 D CB 0.625 41.534 40.800 0.181 0.000 1.082 43 D HN 0.251 nan 8.370 nan 0.000 0.537 44 K N 3.844 124.345 120.400 0.168 0.000 2.201 44 K HA 0.399 4.719 4.320 0.001 0.000 0.278 44 K C -0.280 176.421 176.600 0.170 0.000 1.027 44 K CA -0.768 55.583 56.287 0.107 0.000 0.909 44 K CB 1.626 34.146 32.500 0.033 0.000 1.062 44 K HN 0.471 nan 8.250 nan 0.000 0.465 45 W N 0.741 122.067 121.300 0.043 0.000 2.962 45 W HA 0.487 5.147 4.660 0.000 0.000 0.341 45 W C -1.204 175.322 176.519 0.013 0.000 1.155 45 W CA -0.872 56.488 57.345 0.025 0.000 1.165 45 W CB 0.678 30.152 29.460 0.023 0.000 1.435 45 W HN 0.226 nan 8.180 nan 0.000 0.546 46 T N 2.373 117.087 114.554 0.267 0.000 2.887 46 T HA 0.434 4.785 4.350 0.001 0.000 0.288 46 T C -0.675 174.184 174.700 0.266 0.000 1.021 46 T CA -0.709 61.443 62.100 0.086 0.000 1.000 46 T CB 2.330 71.213 68.868 0.026 0.000 1.034 46 T HN 0.394 nan 8.240 nan 0.000 0.467 47 R N 1.304 121.882 120.500 0.130 0.000 2.460 47 R HA 0.574 4.915 4.340 0.001 0.000 0.303 47 R C -0.108 176.211 176.300 0.032 0.000 0.968 47 R CA -0.433 55.770 56.100 0.172 0.000 0.889 47 R CB 0.650 31.038 30.300 0.147 0.000 1.123 47 R HN 0.808 nan 8.270 nan 0.000 0.455 48 E N 1.276 121.505 120.200 0.049 0.000 2.324 48 E HA 0.326 4.677 4.350 0.001 0.000 0.271 48 E C 0.984 177.584 176.600 -0.000 0.000 1.028 48 E CA 0.154 56.564 56.400 0.018 0.000 0.890 48 E CB 0.596 30.313 29.700 0.028 0.000 1.004 48 E HN 0.897 nan 8.360 nan 0.000 0.431 49 G N 0.908 109.693 108.800 -0.025 0.000 2.284 49 G HA2 0.300 4.261 3.960 0.001 0.000 0.216 49 G HA3 0.300 4.261 3.960 0.001 0.000 0.216 49 G C 0.898 175.719 174.900 -0.131 0.000 1.009 49 G CA 0.573 45.651 45.100 -0.035 0.000 0.625 49 G HN 2.375 nan 8.290 nan 0.000 0.501 50 G N -1.320 107.324 108.800 -0.260 0.000 2.220 50 G HA2 0.626 4.586 3.960 0.001 0.000 0.232 50 G HA3 0.626 4.586 3.960 0.001 0.000 0.232 50 G C 0.950 175.239 174.900 -1.018 0.000 1.680 50 G CA 1.185 45.905 45.100 -0.633 0.000 0.922 50 G HN 2.474 nan 8.290 nan 0.000 0.723 51 G N 0.313 108.459 108.800 -1.089 0.000 2.512 51 G HA2 0.522 4.483 3.960 0.001 0.000 0.240 51 G HA3 0.522 4.483 3.960 0.001 0.000 0.240 51 G C 1.193 175.793 174.900 -0.499 0.000 1.246 51 G CA 1.284 45.863 45.100 -0.868 0.000 0.919 51 G HN 3.029 nan 8.290 nan 0.000 0.577 52 G N -2.743 105.710 108.800 -0.578 0.000 2.368 52 G HA2 0.772 4.733 3.960 0.001 0.000 0.269 52 G HA3 0.772 4.733 3.960 0.001 0.000 0.269 52 G C 0.113 174.231 174.900 -1.303 0.000 1.291 52 G CA 1.054 45.548 45.100 -1.009 0.000 0.903 52 G HN 2.756 nan 8.290 nan 0.000 0.483 53 G N -1.321 106.417 108.800 -1.770 0.000 2.550 53 G HA2 0.666 4.627 3.960 0.001 0.000 0.293 53 G HA3 0.666 4.627 3.960 0.001 0.000 0.293 53 G C -1.789 172.760 174.900 -0.586 0.000 1.402 53 G CA -0.735 43.778 45.100 -0.978 0.000 0.784 53 G HN 0.606 nan 8.290 nan 0.000 0.482 54 R N 0.232 120.761 120.500 0.048 0.000 2.473 54 R HA 0.508 4.849 4.340 0.001 0.000 0.303 54 R C -1.171 175.294 176.300 0.276 0.000 1.002 54 R CA -0.594 55.593 56.100 0.144 0.000 0.884 54 R CB 1.999 32.362 30.300 0.105 0.000 1.173 54 R HN 0.416 nan 8.270 nan 0.000 0.464 55 T N 3.790 118.549 114.554 0.342 0.000 2.749 55 T HA 0.355 4.705 4.350 0.001 0.000 0.287 55 T C -0.003 174.816 174.700 0.199 0.000 0.970 55 T CA -0.439 61.831 62.100 0.283 0.000 0.980 55 T CB 0.748 69.791 68.868 0.292 0.000 0.924 55 T HN 0.242 nan 8.240 nan 0.000 0.456 56 R N 2.238 122.834 120.500 0.160 0.000 2.387 56 R HA 0.712 5.053 4.340 0.001 0.000 0.314 56 R C -0.252 176.265 176.300 0.362 0.000 0.958 56 R CA -0.738 55.479 56.100 0.196 0.000 0.846 56 R CB 1.604 31.916 30.300 0.019 0.000 1.147 56 R HN 0.527 nan 8.270 nan 0.000 0.447 60 D N 2.669 123.046 120.400 -0.038 0.000 2.723 60 D HA -0.132 4.508 4.640 0.001 0.000 0.236 60 D C 0.421 176.702 176.300 -0.033 0.000 1.138 60 D CA 1.565 55.548 54.000 -0.028 0.000 0.676 60 D CB -0.903 39.883 40.800 -0.022 0.000 1.069 60 D HN 1.208 nan 8.370 nan 0.000 0.430 61 G N -0.693 108.081 108.800 -0.044 0.000 2.563 61 G HA2 0.485 4.446 3.960 0.001 0.000 0.283 61 G HA3 0.485 4.446 3.960 0.001 0.000 0.283 61 G C 1.261 176.151 174.900 -0.017 0.000 1.309 61 G CA 0.095 45.170 45.100 -0.042 0.000 1.022 61 G HN 0.235 nan 8.290 nan 0.000 0.501 62 A N -1.544 121.269 122.820 -0.011 0.000 2.015 62 A HA 0.197 4.518 4.320 0.001 0.000 0.219 62 A C 1.908 179.502 177.584 0.017 0.000 1.163 62 A CA 2.020 54.061 52.037 0.007 0.000 0.646 62 A CB -0.093 18.910 19.000 0.005 0.000 0.806 62 A HN 0.531 nan 8.150 nan 0.000 0.448 63 V N -1.483 118.434 119.914 0.004 0.000 3.159 63 V HA 0.273 4.394 4.120 0.001 0.000 0.234 63 V C 0.463 176.561 176.094 0.007 0.000 1.313 63 V CA 0.071 62.376 62.300 0.008 0.000 1.271 63 V CB 0.096 31.921 31.823 0.002 0.000 1.053 63 V HN 0.335 nan 8.190 nan 0.000 0.476 64 I N 1.599 122.166 120.570 -0.004 0.000 2.307 64 I HA 0.230 4.400 4.170 0.001 0.000 0.289 64 I C 1.348 177.457 176.117 -0.014 0.000 1.021 64 I CA 0.213 61.516 61.300 0.004 0.000 1.224 64 I CB 1.658 39.654 38.000 -0.008 0.000 1.376 64 I HN 0.275 nan 8.210 nan 0.000 0.470 65 E N 6.018 126.220 120.200 0.003 0.000 2.072 65 E HA -0.052 4.298 4.350 0.001 0.000 0.190 65 E C 0.554 177.156 176.600 0.003 0.000 0.982 65 E CA 0.978 57.373 56.400 -0.009 0.000 0.803 65 E CB 0.508 30.193 29.700 -0.025 0.000 0.755 65 E HN 0.470 nan 8.360 nan 0.000 0.453 66 K N -0.438 119.991 120.400 0.048 0.000 2.619 66 K HA 0.427 4.747 4.320 0.001 0.000 0.251 66 K C -1.509 175.156 176.600 0.109 0.000 0.987 66 K CA -0.344 55.989 56.287 0.076 0.000 0.844 66 K CB 1.767 34.331 32.500 0.107 0.000 1.237 66 K HN 0.140 nan 8.250 nan 0.000 0.447 67 G N 1.278 110.129 108.800 0.085 0.000 2.638 67 G HA2 0.720 4.680 3.960 0.001 0.000 0.302 67 G HA3 0.720 4.680 3.960 0.001 0.000 0.302 67 G C -1.179 173.866 174.900 0.240 0.000 1.365 67 G CA -0.939 44.248 45.100 0.145 0.000 0.987 67 G HN 0.598 nan 8.290 nan 0.000 0.495 68 G N -0.782 108.164 108.800 0.242 0.000 2.701 68 G HA2 0.594 4.555 3.960 0.001 0.000 0.300 68 G HA3 0.594 4.555 3.960 0.001 0.000 0.300 68 G C -1.441 173.558 174.900 0.165 0.000 1.410 68 G CA -0.512 44.734 45.100 0.244 0.000 1.014 68 G HN 1.003 nan 8.290 nan 0.000 0.509 69 V N 2.856 122.830 119.914 0.100 0.000 2.380 69 V HA 0.406 4.527 4.120 0.001 0.000 0.286 69 V C -0.873 175.237 176.094 0.028 0.000 1.015 69 V CA -1.270 61.016 62.300 -0.023 0.000 0.834 69 V CB 1.193 32.890 31.823 -0.210 0.000 1.009 69 V HN 0.643 nan 8.190 nan 0.000 0.428 70 N N 3.212 121.956 118.700 0.074 0.000 2.456 70 N HA 0.625 5.365 4.740 0.001 0.000 0.296 70 N C -1.067 174.540 175.510 0.161 0.000 1.102 70 N CA -0.353 52.784 53.050 0.145 0.000 0.924 70 N CB 2.371 40.947 38.487 0.148 0.000 1.186 70 N HN 0.644 nan 8.380 nan 0.000 0.492 71 F N 0.987 120.971 119.950 0.058 0.000 2.520 71 F HA 0.612 5.139 4.527 0.001 0.000 0.322 71 F C -0.430 175.410 175.800 0.068 0.000 1.103 71 F CA -0.553 57.464 58.000 0.028 0.000 0.926 71 F CB 1.133 40.115 39.000 -0.030 0.000 1.154 71 F HN 0.461 nan 8.300 nan 0.000 0.453 72 S N 4.456 119.600 115.700 -0.927 0.000 2.546 72 S HA 0.437 4.908 4.470 0.001 0.000 0.274 72 S C -1.711 172.391 174.600 -0.829 0.000 1.121 72 S CA -0.655 57.150 58.200 -0.659 0.000 0.887 72 S CB 1.574 64.734 63.200 -0.066 0.000 1.094 72 S HN 0.990 nan 8.310 nan 0.000 0.474 73 H N 1.162 119.900 119.070 -0.553 0.000 3.177 73 H HA 0.572 5.128 4.556 0.001 0.000 0.314 73 H C -1.181 174.061 175.328 -0.142 0.000 1.059 73 H CA -0.765 55.133 56.048 -0.249 0.000 1.515 73 H CB 1.226 30.973 29.762 -0.025 0.000 1.672 73 H HN 0.811 nan 8.280 nan 0.000 0.514 74 V N 2.850 122.667 119.914 -0.162 0.000 2.919 74 V HA 0.769 4.890 4.120 0.001 0.000 0.316 74 V C -1.393 174.544 176.094 -0.262 0.000 1.077 74 V CA -0.719 61.396 62.300 -0.309 0.000 0.977 74 V CB 1.638 33.445 31.823 -0.026 0.000 1.039 74 V HN 0.666 nan 8.190 nan 0.000 0.441 75 Y N -0.282 119.760 120.300 -0.431 0.000 2.641 75 Y HA 0.992 5.542 4.550 0.001 0.000 0.333 75 Y C -0.201 175.203 175.900 -0.827 0.000 1.174 75 Y CA -0.372 57.247 58.100 -0.803 0.000 1.057 75 Y CB 1.147 39.271 38.460 -0.560 0.000 1.322 75 Y HN 1.433 nan 8.280 nan 0.000 0.457 76 G N 0.985 109.228 108.800 -0.929 0.000 2.320 76 G HA2 0.494 4.454 3.960 0.001 0.000 0.296 76 G HA3 0.494 4.454 3.960 0.001 0.000 0.296 76 G C -2.377 172.406 174.900 -0.196 0.000 1.306 76 G CA -1.593 43.276 45.100 -0.385 0.000 0.836 76 G HN 0.603 nan 8.290 nan 0.000 0.517 77 K N 0.203 120.636 120.400 0.056 0.000 2.235 77 K HA 0.696 5.017 4.320 0.001 0.000 0.266 77 K C 0.357 177.091 176.600 0.223 0.000 0.980 77 K CA 0.236 56.604 56.287 0.135 0.000 0.849 77 K CB 1.503 34.047 32.500 0.074 0.000 1.098 77 K HN 2.066 nan 8.250 nan 0.000 0.445 78 G N 2.192 111.146 108.800 0.256 0.000 2.778 78 G HA2 -0.174 3.786 3.960 0.001 0.000 0.686 78 G HA3 -0.174 3.786 3.960 0.001 0.000 0.686 78 G C -0.674 174.359 174.900 0.222 0.000 1.309 78 G CA -0.998 44.228 45.100 0.210 0.000 0.904 78 G HN 0.288 nan 8.290 nan 0.000 0.593 90 I N -1.840 118.796 120.570 0.109 0.000 4.009 90 I HA 0.687 4.858 4.170 0.001 0.000 0.331 90 I C 1.841 178.038 176.117 0.133 0.000 1.462 90 I CA -0.133 61.258 61.300 0.152 0.000 1.117 90 I CB 0.860 39.007 38.000 0.245 0.000 1.091 90 I HN -0.006 nan 8.210 nan 0.000 0.410 91 A N 1.801 124.675 122.820 0.090 0.000 1.972 91 A HA 0.055 4.375 4.320 0.001 0.000 0.219 91 A C 2.143 179.779 177.584 0.085 0.000 1.169 91 A CA 1.688 53.767 52.037 0.071 0.000 0.635 91 A CB -0.974 18.053 19.000 0.045 0.000 0.810 91 A HN 0.570 nan 8.150 nan 0.000 0.446 92 G N -1.914 106.940 108.800 0.089 0.000 3.141 92 G HA2 0.281 4.241 3.960 0.001 0.000 0.218 92 G HA3 0.281 4.241 3.960 0.001 0.000 0.218 92 G C 0.299 175.266 174.900 0.112 0.000 1.170 92 G CA 0.246 45.399 45.100 0.089 0.000 0.769 92 G HN 0.434 nan 8.290 nan 0.000 0.546 93 C N 0.941 120.327 119.300 0.144 0.000 2.443 93 C HA 0.393 4.854 4.460 0.001 0.000 0.369 93 C C 0.310 175.419 174.990 0.197 0.000 1.241 93 C CA -1.231 57.877 59.018 0.150 0.000 2.413 93 C CB 0.726 28.569 27.740 0.171 0.000 2.451 93 C HN 0.363 nan 8.230 nan 0.000 0.595 94 N N 1.679 120.455 118.700 0.127 0.000 2.492 94 N HA 0.446 5.187 4.740 0.001 0.000 0.260 94 N C -0.677 174.901 175.510 0.114 0.000 1.215 94 N CA 0.244 53.346 53.050 0.086 0.000 0.923 94 N CB 0.256 38.741 38.487 -0.003 0.000 1.092 94 N HN 0.650 nan 8.380 nan 0.000 0.448 95 F N -1.482 118.443 119.950 -0.043 0.000 2.643 95 F HA 0.683 5.211 4.527 0.001 0.000 0.314 95 F C -0.607 175.108 175.800 -0.142 0.000 1.096 95 F CA -0.993 56.898 58.000 -0.182 0.000 0.953 95 F CB 1.660 40.586 39.000 -0.124 0.000 1.345 95 F HN 0.229 nan 8.300 nan 0.000 0.468 96 E N 1.027 121.105 120.200 -0.204 0.000 2.331 96 E HA 0.720 5.070 4.350 0.001 0.000 0.275 96 E C -1.339 175.240 176.600 -0.035 0.000 0.895 96 E CA -1.218 55.119 56.400 -0.105 0.000 0.753 96 E CB 2.520 32.176 29.700 -0.074 0.000 1.216 96 E HN 1.010 nan 8.360 nan 0.000 0.434 100 V N 0.257 120.176 119.914 0.009 0.000 2.604 100 V HA 0.830 4.951 4.120 0.001 0.000 0.305 100 V C -0.077 176.005 176.094 -0.021 0.000 1.043 100 V CA -0.562 61.751 62.300 0.021 0.000 0.888 100 V CB 1.692 33.524 31.823 0.016 0.000 0.995 100 V HN 0.967 nan 8.190 nan 0.000 0.429 101 S N 4.480 120.173 115.700 -0.012 0.000 2.541 101 S HA 0.932 5.402 4.470 0.001 0.000 0.280 101 S C -1.393 173.191 174.600 -0.027 0.000 1.112 101 S CA -0.528 57.657 58.200 -0.025 0.000 0.925 101 S CB 1.483 64.719 63.200 0.060 0.000 1.067 101 S HN 0.835 nan 8.310 nan 0.000 0.479 102 L N 1.418 122.590 121.223 -0.084 0.000 2.518 102 L HA 0.962 5.302 4.340 0.001 0.000 0.257 102 L C -1.698 175.163 176.870 -0.015 0.000 0.980 102 L CA -0.866 53.937 54.840 -0.061 0.000 0.837 102 L CB 1.660 43.626 42.059 -0.156 0.000 1.410 102 L HN 0.341 nan 8.230 nan 0.000 0.410 103 V N 3.113 123.039 119.914 0.019 0.000 2.623 103 V HA 0.598 4.719 4.120 0.001 0.000 0.304 103 V C -0.776 175.239 176.094 -0.131 0.000 1.054 103 V CA -0.294 61.979 62.300 -0.045 0.000 0.882 103 V CB 1.930 33.755 31.823 0.005 0.000 1.002 103 V HN 0.635 nan 8.190 nan 0.000 0.424 104 I N 4.189 124.634 120.570 -0.209 0.000 2.389 104 I HA 0.477 4.647 4.170 0.001 0.000 0.288 104 I C -0.499 175.474 176.117 -0.240 0.000 0.999 104 I CA -0.458 60.776 61.300 -0.109 0.000 1.129 104 I CB 1.519 39.571 38.000 0.086 0.000 1.288 104 I HN 0.589 nan 8.210 nan 0.000 0.444 105 H N 6.207 125.293 119.070 0.026 0.000 2.725 105 H HA 0.380 4.936 4.556 0.001 0.000 0.283 105 H C -2.412 172.914 175.328 -0.005 0.000 1.110 105 H CA -1.959 54.076 56.048 -0.021 0.000 1.289 105 H CB 1.303 31.024 29.762 -0.068 0.000 1.400 105 H HN 0.213 nan 8.280 nan 0.000 0.493 106 P HA 0.035 nan 4.420 nan 0.000 0.272 106 P C 1.250 178.530 177.300 -0.034 0.000 1.230 106 P CA -0.339 62.796 63.100 0.058 0.000 0.788 106 P CB 1.808 33.554 31.700 0.077 0.000 0.949 107 K N 1.806 122.173 120.400 -0.056 0.000 2.025 107 K HA -0.111 4.209 4.320 0.001 0.000 0.207 107 K C 0.554 176.983 176.600 -0.286 0.000 1.049 107 K CA 0.946 57.165 56.287 -0.114 0.000 0.933 107 K CB -0.272 32.207 32.500 -0.034 0.000 0.714 107 K HN 0.410 nan 8.250 nan 0.000 0.438 108 N N 0.847 119.381 118.700 -0.277 0.000 2.442 108 N HA 0.044 4.785 4.740 0.001 0.000 0.265 108 N C -2.158 173.112 175.510 -0.401 0.000 1.138 108 N CA -1.525 51.198 53.050 -0.545 0.000 0.956 108 N CB 1.447 39.837 38.487 -0.161 0.000 1.067 108 N HN -0.065 nan 8.380 nan 0.000 0.474 109 P HA -0.147 nan 4.420 nan 0.000 0.222 109 P C -0.145 177.114 177.300 -0.067 0.000 1.142 109 P CA 1.364 64.290 63.100 -0.291 0.000 0.788 109 P CB 0.098 31.668 31.700 -0.216 0.000 0.767 110 H N -2.342 116.768 119.070 0.067 0.000 2.551 110 H HA 0.094 4.650 4.556 0.001 0.000 0.266 110 H C 0.307 175.690 175.328 0.091 0.000 0.977 110 H CA -0.094 56.029 56.048 0.125 0.000 1.163 110 H CB -0.125 29.669 29.762 0.054 0.000 1.381 110 H HN -0.050 nan 8.280 nan 0.000 0.581 111 V N 2.775 122.773 119.914 0.139 0.000 2.383 111 V HA 0.208 4.328 4.120 0.001 0.000 0.275 111 V C -2.101 174.095 176.094 0.170 0.000 1.036 111 V CA -2.282 60.080 62.300 0.103 0.000 0.889 111 V CB 1.514 33.366 31.823 0.048 0.000 0.985 111 V HN 0.024 nan 8.190 nan 0.000 0.459 112 P HA 0.150 nan 4.420 nan 0.000 0.269 112 P C 0.212 177.602 177.300 0.149 0.000 1.215 112 P CA 0.027 63.166 63.100 0.065 0.000 0.780 112 P CB 0.332 32.002 31.700 -0.049 0.000 0.898 113 T N 1.497 116.056 114.554 0.009 0.000 2.900 113 T HA 0.377 4.728 4.350 0.001 0.000 0.307 113 T C 0.353 174.922 174.700 -0.219 0.000 1.065 113 T CA 0.230 62.275 62.100 -0.091 0.000 1.105 113 T CB -0.065 68.683 68.868 -0.200 0.000 0.979 113 T HN 0.573 nan 8.240 nan 0.000 0.544 114 S N 1.417 116.923 115.700 -0.323 0.000 2.651 114 S HA 0.611 5.082 4.470 0.001 0.000 0.279 114 S C -1.408 173.087 174.600 -0.175 0.000 1.148 114 S CA -1.009 56.989 58.200 -0.337 0.000 0.837 114 S CB 2.155 64.912 63.200 -0.739 0.000 1.138 114 S HN 0.908 nan 8.310 nan 0.000 0.478 115 H N -0.022 118.933 119.070 -0.192 0.000 2.996 115 H HA 0.721 5.278 4.556 0.001 0.000 0.368 115 H C -1.594 173.610 175.328 -0.207 0.000 1.185 115 H CA -0.487 55.452 56.048 -0.180 0.000 1.160 115 H CB 1.797 31.496 29.762 -0.104 0.000 1.820 115 H HN 1.173 nan 8.280 nan 0.000 0.547 116 A N 3.954 126.153 122.820 -1.034 0.000 2.587 116 A HA 0.469 4.790 4.320 0.001 0.000 0.293 116 A C -1.471 175.676 177.584 -0.729 0.000 1.087 116 A CA -0.833 50.699 52.037 -0.841 0.000 0.692 116 A CB 2.266 20.745 19.000 -0.869 0.000 1.291 116 A HN 0.752 nan 8.150 nan 0.000 0.407 117 N N -0.267 118.182 118.700 -0.419 0.000 2.504 117 N HA 0.570 5.311 4.740 0.001 0.000 0.268 117 N C -1.910 173.514 175.510 -0.144 0.000 1.184 117 N CA 0.020 52.932 53.050 -0.229 0.000 0.875 117 N CB 2.336 40.728 38.487 -0.157 0.000 1.630 117 N HN 1.278 nan 8.380 nan 0.000 0.486 118 V N 0.084 119.976 119.914 -0.037 0.000 2.808 118 V HA 0.843 4.964 4.120 0.001 0.000 0.308 118 V C -0.682 175.479 176.094 0.112 0.000 1.099 118 V CA -0.897 61.448 62.300 0.075 0.000 0.920 118 V CB 1.635 33.599 31.823 0.235 0.000 1.014 118 V HN 0.895 nan 8.190 nan 0.000 0.425 119 R N 3.134 123.727 120.500 0.155 0.000 2.734 119 R HA 0.918 5.259 4.340 0.001 0.000 0.271 119 R C -2.261 174.115 176.300 0.128 0.000 1.021 119 R CA -0.952 55.216 56.100 0.113 0.000 0.893 119 R CB 2.213 32.535 30.300 0.036 0.000 1.244 119 R HN 0.770 nan 8.270 nan 0.000 0.464 120 L N 1.190 122.385 121.223 -0.046 0.000 2.422 120 L HA 0.680 5.020 4.340 0.001 0.000 0.264 120 L C -1.868 174.866 176.870 -0.227 0.000 0.984 120 L CA -0.771 53.870 54.840 -0.333 0.000 0.819 120 L CB 2.253 44.003 42.059 -0.515 0.000 1.330 120 L HN 0.727 nan 8.230 nan 0.000 0.410 121 F N 4.968 124.588 119.950 -0.550 0.000 2.529 121 F HA 0.833 5.361 4.527 0.001 0.000 0.320 121 F C -1.410 174.109 175.800 -0.468 0.000 1.118 121 F CA -0.532 57.120 58.000 -0.581 0.000 0.915 121 F CB 1.883 40.224 39.000 -1.098 0.000 1.161 121 F HN 0.263 nan 8.300 nan 0.000 0.445 122 V N 4.632 123.947 119.914 -0.997 0.000 2.709 122 V HA 0.850 4.971 4.120 0.001 0.000 0.308 122 V C -0.792 174.859 176.094 -0.738 0.000 1.062 122 V CA -0.782 61.169 62.300 -0.581 0.000 0.901 122 V CB 1.538 33.197 31.823 -0.272 0.000 1.003 122 V HN 1.012 nan 8.190 nan 0.000 0.425 123 A N 3.504 126.133 122.820 -0.319 0.000 2.319 123 A HA 0.777 5.098 4.320 0.001 0.000 0.310 123 A C -0.259 177.341 177.584 0.026 0.000 1.152 123 A CA -0.623 51.368 52.037 -0.076 0.000 0.783 123 A CB 0.910 20.014 19.000 0.173 0.000 1.184 123 A HN 0.974 nan 8.150 nan 0.000 0.474 124 E N 1.997 122.206 120.200 0.014 0.000 2.313 124 E HA 0.667 5.017 4.350 0.001 0.000 0.272 124 E C -0.830 175.802 176.600 0.054 0.000 1.038 124 E CA -0.717 55.697 56.400 0.024 0.000 0.863 124 E CB 1.007 30.699 29.700 -0.013 0.000 1.060 124 E HN 0.512 nan 8.360 nan 0.000 0.402 125 R N 1.896 122.429 120.500 0.056 0.000 2.500 125 R HA 0.139 4.480 4.340 0.001 0.000 0.299 125 R C -1.318 175.010 176.300 0.046 0.000 1.038 125 R CA -0.758 55.378 56.100 0.060 0.000 0.903 125 R CB 1.305 31.650 30.300 0.075 0.000 1.177 125 R HN 0.696 nan 8.270 nan 0.000 0.455 126 E N 1.773 121.995 120.200 0.037 0.000 2.868 126 E HA 0.112 4.462 4.350 0.001 0.000 0.246 126 E C 0.862 177.481 176.600 0.032 0.000 0.962 126 E CA 0.755 57.172 56.400 0.029 0.000 0.955 126 E CB 0.054 29.770 29.700 0.026 0.000 0.903 126 E HN 0.785 nan 8.360 nan 0.000 0.524 127 G N 1.896 110.714 108.800 0.029 0.000 2.225 127 G HA2 -0.316 3.645 3.960 0.001 0.000 0.254 127 G HA3 -0.316 3.645 3.960 0.001 0.000 0.254 127 G C 0.199 175.121 174.900 0.037 0.000 0.988 127 G CA 0.413 45.531 45.100 0.030 0.000 0.625 127 G HN 0.627 nan 8.290 nan 0.000 0.527 128 K N -0.026 120.402 120.400 0.046 0.000 2.306 128 K HA 0.860 5.181 4.320 0.001 0.000 0.236 128 K C 0.306 176.947 176.600 0.068 0.000 1.013 128 K CA 0.056 56.378 56.287 0.057 0.000 0.857 128 K CB 1.092 33.630 32.500 0.062 0.000 1.214 128 K HN 1.303 nan 8.250 nan 0.000 0.449 129 E N 1.982 122.233 120.200 0.085 0.000 2.398 129 E HA 0.247 4.598 4.350 0.001 0.000 0.263 129 E C -2.063 174.619 176.600 0.137 0.000 1.046 129 E CA -1.778 54.690 56.400 0.113 0.000 0.908 129 E CB -0.901 28.885 29.700 0.144 0.000 0.963 129 E HN 0.447 nan 8.360 nan 0.000 0.431 130 P HA 0.132 nan 4.420 nan 0.000 0.269 130 P C -0.144 177.319 177.300 0.271 0.000 1.217 130 P CA -0.271 62.941 63.100 0.186 0.000 0.783 130 P CB 0.967 32.759 31.700 0.153 0.000 0.898 131 V N 4.607 124.661 119.914 0.233 0.000 2.465 131 V HA 0.595 4.716 4.120 0.001 0.000 0.279 131 V C -0.670 175.620 176.094 0.327 0.000 1.045 131 V CA -0.223 62.224 62.300 0.244 0.000 0.938 131 V CB -0.193 31.809 31.823 0.298 0.000 0.986 131 V HN 0.688 nan 8.190 nan 0.000 0.467 132 W N 5.880 127.349 121.300 0.280 0.000 3.137 132 W HA 0.684 5.344 4.660 0.001 0.000 0.324 132 W C -2.127 174.620 176.519 0.380 0.000 1.253 132 W CA -1.528 55.906 57.345 0.147 0.000 1.183 132 W CB 0.809 30.329 29.460 0.100 0.000 1.424 132 W HN 0.834 nan 8.180 nan 0.000 0.566 133 W N 0.849 122.395 121.300 0.409 0.000 3.275 133 W HA 0.704 5.365 4.660 0.001 0.000 0.306 133 W C -2.476 174.170 176.519 0.211 0.000 1.259 133 W CA -1.479 56.040 57.345 0.291 0.000 1.194 133 W CB 0.243 29.772 29.460 0.115 0.000 1.375 133 W HN 0.228 nan 8.180 nan 0.000 0.564 134 F N 1.927 122.198 119.950 0.534 0.000 2.440 134 F HA 0.916 5.444 4.527 0.001 0.000 0.328 134 F C 0.991 177.007 175.800 0.361 0.000 1.070 134 F CA -0.173 58.048 58.000 0.368 0.000 1.011 134 F CB 2.108 41.321 39.000 0.354 0.000 1.226 134 F HN 0.711 nan 8.300 nan 0.000 0.491 135 G N -0.766 108.246 108.800 0.354 0.000 2.684 135 G HA2 0.667 4.628 3.960 0.001 0.000 0.290 135 G HA3 0.667 4.628 3.960 0.001 0.000 0.290 135 G C -0.976 173.562 174.900 -0.604 0.000 1.425 135 G CA -0.300 44.679 45.100 -0.202 0.000 0.822 135 G HN 1.075 nan 8.290 nan 0.000 0.482 136 G N -1.928 105.953 108.800 -1.533 0.000 2.351 136 G HA2 0.788 4.749 3.960 0.001 0.000 0.279 136 G HA3 0.788 4.749 3.960 0.001 0.000 0.279 136 G C -0.131 173.961 174.900 -1.347 0.000 1.297 136 G CA 0.864 45.288 45.100 -1.127 0.000 0.886 136 G HN 2.547 nan 8.290 nan 0.000 0.493 137 G N -1.990 106.475 108.800 -0.558 0.000 2.369 137 G HA2 0.684 4.644 3.960 0.001 0.000 0.293 137 G HA3 0.684 4.644 3.960 0.001 0.000 0.293 137 G C -1.166 173.689 174.900 -0.074 0.000 1.301 137 G CA 0.449 45.392 45.100 -0.262 0.000 0.913 137 G HN 2.250 nan 8.290 nan 0.000 0.540 138 F N -0.686 119.298 119.950 0.056 0.000 2.668 138 F HA 0.875 5.403 4.527 0.001 0.000 0.309 138 F C -1.046 174.888 175.800 0.223 0.000 1.117 138 F CA -0.989 57.043 58.000 0.052 0.000 0.951 138 F CB 1.796 40.865 39.000 0.115 0.000 1.323 138 F HN 0.971 nan 8.300 nan 0.000 0.451 139 D N 0.536 121.252 120.400 0.527 0.000 2.654 139 D HA 0.564 5.204 4.640 0.001 0.000 0.231 139 D C -2.291 174.047 176.300 0.062 0.000 1.239 139 D CA -0.678 53.507 54.000 0.309 0.000 0.790 139 D CB 2.251 43.018 40.800 -0.054 0.000 1.480 139 D HN 0.793 nan 8.370 nan 0.000 0.442 140 L N 0.461 121.517 121.223 -0.279 0.000 2.341 140 L HA 0.709 5.050 4.340 0.001 0.000 0.278 140 L C -0.891 175.773 176.870 -0.344 0.000 1.005 140 L CA 0.050 54.566 54.840 -0.540 0.000 0.818 140 L CB 2.313 43.640 42.059 -1.220 0.000 1.259 140 L HN 0.692 nan 8.230 nan 0.000 0.418 141 T N 5.927 120.291 114.554 -0.318 0.000 3.150 141 T HA 0.415 4.766 4.350 0.001 0.000 0.383 141 T C -2.647 171.736 174.700 -0.528 0.000 1.313 141 T CA -0.958 60.939 62.100 -0.338 0.000 1.235 141 T CB 0.771 69.486 68.868 -0.255 0.000 1.088 141 T HN 0.368 nan 8.240 nan 0.000 0.556 142 P HA 0.298 nan 4.420 nan 0.000 0.274 142 P C -0.340 176.543 177.300 -0.695 0.000 1.256 142 P CA -0.383 62.433 63.100 -0.473 0.000 0.795 142 P CB 1.246 32.742 31.700 -0.341 0.000 1.038 143 Y N -1.525 118.697 120.300 -0.130 0.000 2.569 143 Y HA 0.229 4.780 4.550 0.001 0.000 0.278 143 Y C 0.826 176.554 175.900 -0.287 0.000 1.130 143 Y CA 0.647 58.651 58.100 -0.160 0.000 1.280 143 Y CB -0.412 37.952 38.460 -0.159 0.000 1.379 143 Y HN 0.145 nan 8.280 nan 0.000 0.508 144 Y N 1.412 121.807 120.300 0.158 0.000 2.931 144 Y HA 0.636 5.186 4.550 0.001 0.000 0.330 144 Y C 0.352 176.211 175.900 -0.068 0.000 1.115 144 Y CA -1.587 56.549 58.100 0.060 0.000 1.283 144 Y CB -0.034 38.454 38.460 0.048 0.000 1.215 144 Y HN 0.038 nan 8.280 nan 0.000 0.534 145 A N 1.633 124.275 122.820 -0.297 0.000 2.406 145 A HA 0.599 4.920 4.320 0.001 0.000 0.243 145 A C -0.409 176.895 177.584 -0.468 0.000 1.082 145 A CA -0.287 51.368 52.037 -0.635 0.000 0.786 145 A CB 0.422 18.529 19.000 -1.488 0.000 1.029 145 A HN 0.388 nan 8.150 nan 0.000 0.495 146 V N 1.672 121.442 119.914 -0.241 0.000 2.577 146 V HA 0.204 4.324 4.120 0.001 0.000 0.303 146 V C 1.046 177.274 176.094 0.224 0.000 1.042 146 V CA -0.157 62.191 62.300 0.080 0.000 0.872 146 V CB 1.323 33.194 31.823 0.080 0.000 0.998 146 V HN 1.164 nan 8.190 nan 0.000 0.423 147 E N 3.554 124.052 120.200 0.497 0.000 2.065 147 E HA -0.260 4.090 4.350 0.001 0.000 0.201 147 E C 1.606 178.397 176.600 0.319 0.000 1.016 147 E CA 2.549 59.281 56.400 0.554 0.000 0.818 147 E CB 0.165 30.166 29.700 0.501 0.000 0.749 147 E HN 0.830 nan 8.360 nan 0.000 0.453 148 E N 0.165 120.501 120.200 0.227 0.000 2.204 148 E HA -0.130 4.221 4.350 0.001 0.000 0.194 148 E C 1.653 178.327 176.600 0.123 0.000 0.989 148 E CA 1.271 57.774 56.400 0.172 0.000 0.824 148 E CB -0.069 29.710 29.700 0.132 0.000 0.756 148 E HN 0.358 nan 8.360 nan 0.000 0.477 149 D N -0.251 120.198 120.400 0.081 0.000 2.144 149 D HA -0.101 4.539 4.640 0.001 0.000 0.200 149 D C 1.719 178.026 176.300 0.011 0.000 0.978 149 D CA 0.779 54.804 54.000 0.043 0.000 0.833 149 D CB -0.450 40.348 40.800 -0.003 0.000 0.961 149 D HN 0.234 nan 8.370 nan 0.000 0.470 150 C N 0.724 119.946 119.300 -0.131 0.000 2.429 150 C HA -0.043 4.418 4.460 0.001 0.000 0.277 150 C C 2.606 177.528 174.990 -0.114 0.000 1.262 150 C CA 0.250 59.023 59.018 -0.408 0.000 1.733 150 C CB -0.779 26.211 27.740 -1.250 0.000 2.010 150 C HN 0.347 nan 8.230 nan 0.000 0.483 151 R N 0.917 121.483 120.500 0.110 0.000 2.073 151 R HA -0.123 4.218 4.340 0.001 0.000 0.234 151 R C 1.761 178.221 176.300 0.266 0.000 1.134 151 R CA 1.707 57.998 56.100 0.318 0.000 0.952 151 R CB -0.445 30.047 30.300 0.321 0.000 0.850 151 R HN 0.530 nan 8.270 nan 0.000 0.433 152 D N 0.155 120.672 120.400 0.196 0.000 2.117 152 D HA -0.170 4.471 4.640 0.001 0.000 0.197 152 D C 1.567 177.978 176.300 0.186 0.000 0.987 152 D CA 0.991 55.087 54.000 0.159 0.000 0.829 152 D CB -0.278 40.591 40.800 0.114 0.000 0.961 152 D HN 0.072 nan 8.370 nan 0.000 0.460 153 F N 1.230 121.218 119.950 0.063 0.000 2.095 153 F HA -0.220 4.307 4.527 0.001 0.000 0.298 153 F C 2.487 178.353 175.800 0.110 0.000 1.104 153 F CA 1.620 59.653 58.000 0.054 0.000 1.232 153 F CB -0.111 38.888 39.000 -0.001 0.000 0.987 153 F HN 0.098 nan 8.300 nan 0.000 0.475 154 H N -1.055 118.219 119.070 0.341 0.000 2.389 154 H HA -0.147 4.409 4.556 0.001 0.000 0.299 154 H C 2.106 177.514 175.328 0.133 0.000 1.081 154 H CA 1.640 57.888 56.048 0.334 0.000 1.345 154 H CB -0.256 29.782 29.762 0.461 0.000 1.393 154 H HN 0.303 nan 8.280 nan 0.000 0.520 155 Q N 0.922 120.842 119.800 0.200 0.000 2.119 155 Q HA -0.075 4.265 4.340 0.001 0.000 0.201 155 Q C 2.420 178.438 176.000 0.031 0.000 0.972 155 Q CA 0.973 56.820 55.803 0.073 0.000 0.847 155 Q CB -0.277 28.514 28.738 0.088 0.000 0.903 155 Q HN 0.161 nan 8.270 nan 0.000 0.433 156 V N 0.522 120.455 119.914 0.032 0.000 2.343 156 V HA -0.285 3.835 4.120 0.001 0.000 0.247 156 V C 2.233 178.378 176.094 0.085 0.000 1.051 156 V CA 1.835 64.144 62.300 0.015 0.000 1.036 156 V CB -1.218 30.561 31.823 -0.073 0.000 0.654 156 V HN 0.508 nan 8.190 nan 0.000 0.451 157 A N -0.941 121.960 122.820 0.135 0.000 1.902 157 A HA -0.298 4.023 4.320 0.001 0.000 0.217 157 A C 2.257 179.951 177.584 0.184 0.000 1.181 157 A CA 2.076 54.253 52.037 0.234 0.000 0.623 157 A CB -0.527 18.638 19.000 0.274 0.000 0.818 157 A HN 0.601 nan 8.150 nan 0.000 0.443 158 Q N -0.566 119.159 119.800 -0.124 0.000 2.079 158 Q HA -0.213 4.127 4.340 0.001 0.000 0.200 158 Q C 1.198 177.176 176.000 -0.036 0.000 0.974 158 Q CA 1.706 57.290 55.803 -0.366 0.000 0.840 158 Q CB -0.138 28.174 28.738 -0.711 0.000 0.898 158 Q HN 0.588 nan 8.270 nan 0.000 0.430 159 D N 0.634 121.034 120.400 -0.001 0.000 2.144 159 D HA -0.159 4.482 4.640 0.001 0.000 0.199 159 D C 1.972 178.337 176.300 0.108 0.000 0.984 159 D CA 1.281 55.308 54.000 0.044 0.000 0.834 159 D CB -0.210 40.609 40.800 0.031 0.000 0.955 159 D HN 0.402 nan 8.370 nan 0.000 0.465 160 L N -1.243 120.070 121.223 0.149 0.000 2.217 160 L HA 0.028 4.369 4.340 0.001 0.000 0.211 160 L C 2.025 179.109 176.870 0.357 0.000 1.107 160 L CA 1.173 56.138 54.840 0.208 0.000 0.783 160 L CB -0.931 41.228 42.059 0.168 0.000 0.919 160 L HN -0.080 nan 8.230 nan 0.000 0.442 161 C N -0.141 119.381 119.300 0.370 0.000 2.468 161 C HA -0.007 4.453 4.460 0.001 0.000 0.277 161 C C 2.795 178.028 174.990 0.404 0.000 1.400 161 C CA 0.610 59.927 59.018 0.498 0.000 1.770 161 C CB -0.856 27.155 27.740 0.451 0.000 1.905 161 C HN 0.676 nan 8.230 nan 0.000 0.519 162 K N 1.706 122.250 120.400 0.241 0.000 2.034 162 K HA -0.191 4.130 4.320 0.001 0.000 0.214 162 K C -0.733 175.900 176.600 0.055 0.000 1.051 162 K CA 2.091 58.453 56.287 0.125 0.000 0.931 162 K CB -0.954 31.587 32.500 0.068 0.000 0.715 162 K HN 0.344 nan 8.250 nan 0.000 0.446 163 P HA -0.109 nan 4.420 nan 0.000 0.230 163 P C 0.639 177.701 177.300 -0.397 0.000 1.158 163 P CA 1.037 63.996 63.100 -0.235 0.000 0.769 163 P CB -0.065 31.424 31.700 -0.351 0.000 0.807 164 F N 0.300 120.169 119.950 -0.135 0.000 2.615 164 F HA 0.325 4.852 4.527 0.001 0.000 0.297 164 F C 1.605 177.248 175.800 -0.263 0.000 1.124 164 F CA 1.099 58.903 58.000 -0.326 0.000 1.451 164 F CB -0.212 38.572 39.000 -0.359 0.000 1.103 164 F HN 0.006 nan 8.300 nan 0.000 0.569 165 G N -1.185 107.631 108.800 0.026 0.000 2.329 165 G HA2 0.328 4.289 3.960 0.001 0.000 0.308 165 G HA3 0.328 4.289 3.960 0.001 0.000 0.308 165 G C 0.140 175.076 174.900 0.060 0.000 1.587 165 G CA -0.564 44.556 45.100 0.033 0.000 0.978 165 G HN 0.109 nan 8.290 nan 0.000 0.685 166 A N -0.347 122.499 122.820 0.043 0.000 2.121 166 A HA 0.182 4.502 4.320 0.001 0.000 0.218 166 A C 1.435 179.055 177.584 0.059 0.000 1.154 166 A CA 2.220 54.287 52.037 0.050 0.000 0.679 166 A CB -0.045 18.975 19.000 0.034 0.000 0.795 166 A HN 0.521 nan 8.150 nan 0.000 0.458 167 D N -1.186 119.235 120.400 0.036 0.000 2.431 167 D HA 0.170 4.810 4.640 0.001 0.000 0.213 167 D C 1.539 177.804 176.300 -0.058 0.000 1.130 167 D CA 0.129 54.132 54.000 0.006 0.000 0.834 167 D CB 0.578 41.366 40.800 -0.020 0.000 0.985 167 D HN 0.199 nan 8.370 nan 0.000 0.504 168 V N 0.678 120.565 119.914 -0.045 0.000 2.323 168 V HA -0.247 3.873 4.120 0.001 0.000 0.244 168 V C 2.220 178.238 176.094 -0.128 0.000 1.041 168 V CA 1.290 63.449 62.300 -0.235 0.000 1.025 168 V CB -0.593 31.190 31.823 -0.067 0.000 0.656 168 V HN 0.203 nan 8.190 nan 0.000 0.451 169 Y N 1.652 121.967 120.300 0.024 0.000 2.145 169 Y HA -0.229 4.322 4.550 0.001 0.000 0.286 169 Y C 2.383 178.360 175.900 0.129 0.000 1.145 169 Y CA 1.692 59.874 58.100 0.136 0.000 1.148 169 Y CB -0.628 37.933 38.460 0.169 0.000 0.981 169 Y HN 0.135 nan 8.280 nan 0.000 0.507 170 A N 0.696 123.524 122.820 0.013 0.000 1.902 170 A HA -0.202 4.119 4.320 0.001 0.000 0.217 170 A C 2.304 179.840 177.584 -0.080 0.000 1.181 170 A CA 1.935 53.934 52.037 -0.063 0.000 0.623 170 A CB -0.671 18.352 19.000 0.038 0.000 0.818 170 A HN 0.564 nan 8.150 nan 0.000 0.443 171 R N -1.598 118.840 120.500 -0.104 0.000 2.070 171 R HA -0.087 4.253 4.340 0.001 0.000 0.233 171 R C 1.714 178.159 176.300 0.242 0.000 1.137 171 R CA 1.723 57.790 56.100 -0.055 0.000 0.945 171 R CB -0.402 29.726 30.300 -0.287 0.000 0.845 171 R HN 0.538 nan 8.270 nan 0.000 0.430 172 F N 1.072 121.131 119.950 0.182 0.000 2.615 172 F HA 0.059 4.587 4.527 0.001 0.000 0.297 172 F C 2.197 178.127 175.800 0.216 0.000 1.124 172 F CA 0.331 58.519 58.000 0.313 0.000 1.451 172 F CB -0.446 38.748 39.000 0.323 0.000 1.103 172 F HN -0.096 nan 8.300 nan 0.000 0.569 173 K N 1.106 121.587 120.400 0.134 0.000 2.062 173 K HA -0.044 4.277 4.320 0.001 0.000 0.205 173 K C 2.266 178.977 176.600 0.184 0.000 1.051 173 K CA 1.393 57.711 56.287 0.051 0.000 0.941 173 K CB -0.809 31.425 32.500 -0.443 0.000 0.719 173 K HN 0.315 nan 8.250 nan 0.000 0.440 174 G N 0.432 109.318 108.800 0.143 0.000 2.422 174 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 174 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 174 G C 1.358 176.428 174.900 0.284 0.000 1.146 174 G CA 0.449 45.646 45.100 0.162 0.000 0.769 174 G HN 0.393 nan 8.290 nan 0.000 0.547 175 W N 0.711 122.123 121.300 0.187 0.000 2.363 175 W HA -0.090 4.570 4.660 0.001 0.000 0.296 175 W C 2.495 179.121 176.519 0.178 0.000 1.212 175 W CA 0.398 57.871 57.345 0.212 0.000 1.260 175 W CB -1.036 28.645 29.460 0.369 0.000 1.131 175 W HN 0.256 nan 8.180 nan 0.000 0.530 176 C N 1.029 120.623 119.300 0.489 0.000 2.429 176 C HA -0.209 4.251 4.460 0.001 0.000 0.277 176 C C 2.405 177.608 174.990 0.355 0.000 1.262 176 C CA 1.962 61.232 59.018 0.420 0.000 1.733 176 C CB -1.303 26.712 27.740 0.458 0.000 2.010 176 C HN 0.207 nan 8.230 nan 0.000 0.483 177 D N 0.218 120.794 120.400 0.292 0.000 2.144 177 D HA -0.103 4.537 4.640 0.001 0.000 0.200 177 D C 2.156 178.529 176.300 0.122 0.000 0.978 177 D CA 1.283 55.408 54.000 0.208 0.000 0.833 177 D CB -0.481 40.405 40.800 0.144 0.000 0.961 177 D HN 0.687 nan 8.370 nan 0.000 0.470 178 E N -0.715 119.557 120.200 0.120 0.000 2.107 178 E HA -0.150 4.200 4.350 0.001 0.000 0.191 178 E C 1.799 178.444 176.600 0.075 0.000 0.982 178 E CA 0.452 56.882 56.400 0.050 0.000 0.809 178 E CB -0.034 29.715 29.700 0.082 0.000 0.756 178 E HN 0.318 nan 8.360 nan 0.000 0.459 179 Y N 0.035 120.270 120.300 -0.108 0.000 2.206 179 Y HA -0.052 4.498 4.550 0.001 0.000 0.292 179 Y C 0.568 176.258 175.900 -0.350 0.000 1.123 179 Y CA 0.885 58.730 58.100 -0.425 0.000 1.142 179 Y CB 0.219 37.909 38.460 -1.283 0.000 1.006 179 Y HN -0.146 nan 8.280 nan 0.000 0.518 180 F N 1.360 121.287 119.950 -0.038 0.000 2.640 180 F HA 0.234 4.762 4.527 0.001 0.000 0.354 180 F C -0.819 174.923 175.800 -0.097 0.000 1.213 180 F CA -0.292 57.524 58.000 -0.307 0.000 1.314 180 F CB -0.563 38.255 39.000 -0.304 0.000 1.679 180 F HN -0.122 nan 8.300 nan 0.000 0.622 181 F N 1.458 121.401 119.950 -0.012 0.000 2.596 181 F HA 0.592 5.119 4.527 0.001 0.000 0.311 181 F C -1.114 174.732 175.800 0.075 0.000 1.116 181 F CA -1.719 56.294 58.000 0.022 0.000 0.957 181 F CB 1.367 40.368 39.000 0.001 0.000 1.250 181 F HN -0.041 nan 8.300 nan 0.000 0.444 182 I N 8.428 128.622 120.570 -0.627 0.000 2.337 182 I HA 0.269 4.439 4.170 0.001 0.000 0.285 182 I C -1.910 173.684 176.117 -0.873 0.000 1.041 182 I CA -1.738 59.206 61.300 -0.594 0.000 1.199 182 I CB 1.306 38.962 38.000 -0.572 0.000 1.370 182 I HN 0.454 nan 8.210 nan 0.000 0.470 183 P HA -0.189 nan 4.420 nan 0.000 0.217 183 P C 1.266 178.473 177.300 -0.154 0.000 1.150 183 P CA 1.428 64.410 63.100 -0.197 0.000 0.832 183 P CB -0.062 31.695 31.700 0.095 0.000 0.787 184 Y N -1.254 118.990 120.300 -0.094 0.000 2.571 184 Y HA 0.135 4.686 4.550 0.001 0.000 0.294 184 Y C 1.645 177.513 175.900 -0.053 0.000 1.141 184 Y CA 0.355 58.425 58.100 -0.051 0.000 1.308 184 Y CB -1.044 37.392 38.460 -0.040 0.000 1.002 184 Y HN -0.170 nan 8.280 nan 0.000 0.551 185 R N 0.335 120.609 120.500 -0.376 0.000 2.397 185 R HA 0.057 4.398 4.340 0.001 0.000 0.241 185 R C 0.162 176.347 176.300 -0.193 0.000 0.914 185 R CA 0.280 56.246 56.100 -0.224 0.000 1.071 185 R CB -0.075 30.073 30.300 -0.253 0.000 1.116 185 R HN 0.227 nan 8.270 nan 0.000 0.524 186 N N 2.445 120.991 118.700 -0.257 0.000 2.714 186 N HA -0.234 4.506 4.740 0.001 0.000 0.252 186 N C -1.236 174.172 175.510 -0.171 0.000 1.014 186 N CA 0.977 53.944 53.050 -0.139 0.000 0.735 186 N CB -0.642 37.878 38.487 0.056 0.000 0.924 186 N HN 0.499 nan 8.380 nan 0.000 0.540 187 E N -0.758 119.121 120.200 -0.535 0.000 2.290 187 E HA 0.639 4.990 4.350 0.001 0.000 0.274 187 E C -0.582 175.857 176.600 -0.269 0.000 0.889 187 E CA -0.494 55.767 56.400 -0.232 0.000 0.760 187 E CB 1.138 30.748 29.700 -0.151 0.000 1.206 187 E HN 0.381 nan 8.360 nan 0.000 0.419 188 A N 3.407 126.297 122.820 0.116 0.000 2.466 188 A HA 0.108 4.429 4.320 0.001 0.000 0.238 188 A C 1.004 178.612 177.584 0.039 0.000 1.074 188 A CA 0.151 52.307 52.037 0.200 0.000 0.774 188 A CB 0.589 19.736 19.000 0.245 0.000 1.015 188 A HN 0.904 nan 8.150 nan 0.000 0.498 189 R N 0.764 121.255 120.500 -0.015 0.000 2.115 189 R HA 0.114 4.454 4.340 0.001 0.000 0.226 189 R C 0.921 177.188 176.300 -0.056 0.000 1.100 189 R CA 1.373 57.412 56.100 -0.102 0.000 0.980 189 R CB -0.014 30.080 30.300 -0.343 0.000 0.875 189 R HN 0.923 nan 8.270 nan 0.000 0.445 190 G N -0.531 108.254 108.800 -0.024 0.000 2.753 190 G HA2 0.240 4.201 3.960 0.001 0.000 0.303 190 G HA3 0.240 4.201 3.960 0.001 0.000 0.303 190 G C -0.208 174.729 174.900 0.061 0.000 1.242 190 G CA -0.137 44.940 45.100 -0.039 0.000 0.810 190 G HN 0.132 nan 8.290 nan 0.000 0.515 191 I N -1.009 119.583 120.570 0.036 0.000 3.793 191 I HA 0.570 4.740 4.170 0.001 0.000 0.315 191 I C 1.101 177.432 176.117 0.357 0.000 1.275 191 I CA 0.174 61.581 61.300 0.179 0.000 1.214 191 I CB -0.102 37.884 38.000 -0.023 0.000 1.018 191 I HN 1.597 nan 8.210 nan 0.000 0.439 192 G N -0.299 108.657 108.800 0.261 0.000 2.500 192 G HA2 0.384 4.344 3.960 0.001 0.000 0.209 192 G HA3 0.384 4.344 3.960 0.001 0.000 0.209 192 G C -0.022 175.077 174.900 0.331 0.000 1.283 192 G CA -0.393 44.937 45.100 0.384 0.000 0.960 192 G HN 1.373 nan 8.290 nan 0.000 0.528 193 G N -2.036 106.963 108.800 0.332 0.000 2.480 193 G HA2 0.525 4.486 3.960 0.001 0.000 0.109 193 G HA3 0.525 4.486 3.960 0.001 0.000 0.109 193 G C -1.292 173.693 174.900 0.143 0.000 1.172 193 G CA -0.009 45.215 45.100 0.206 0.000 1.091 193 G HN 1.494 nan 8.290 nan 0.000 0.464 194 L N 0.153 121.364 121.223 -0.020 0.000 2.381 194 L HA 0.849 5.190 4.340 0.001 0.000 0.268 194 L C -1.293 175.691 176.870 0.189 0.000 0.997 194 L CA -0.800 54.090 54.840 0.083 0.000 0.818 194 L CB 2.326 44.331 42.059 -0.090 0.000 1.310 194 L HN 0.573 nan 8.230 nan 0.000 0.416 195 F N 3.833 123.824 119.950 0.068 0.000 2.596 195 F HA 0.712 5.239 4.527 0.001 0.000 0.311 195 F C -1.414 174.057 175.800 -0.549 0.000 1.116 195 F CA -0.774 57.064 58.000 -0.271 0.000 0.957 195 F CB 1.646 40.467 39.000 -0.299 0.000 1.250 195 F HN 0.298 nan 8.300 nan 0.000 0.444 196 F N 2.761 121.821 119.950 -1.483 0.000 2.654 196 F HA 0.778 5.305 4.527 0.001 0.000 0.308 196 F C -1.885 173.018 175.800 -1.494 0.000 1.108 196 F CA -0.836 56.172 58.000 -1.653 0.000 0.957 196 F CB 1.513 39.529 39.000 -1.641 0.000 1.309 196 F HN 0.393 nan 8.300 nan 0.000 0.446 197 D N -0.182 119.610 120.400 -1.014 0.000 2.615 197 D HA 0.292 4.933 4.640 0.001 0.000 0.267 197 D C -0.986 175.290 176.300 -0.041 0.000 1.236 197 D CA 0.006 53.721 54.000 -0.474 0.000 0.839 197 D CB 1.943 42.445 40.800 -0.496 0.000 1.380 197 D HN 0.708 nan 8.370 nan 0.000 0.433 198 D N 0.220 120.577 120.400 -0.073 0.000 2.837 198 D HA -0.212 4.428 4.640 0.001 0.000 0.230 198 D C -0.040 176.306 176.300 0.075 0.000 1.152 198 D CA 0.320 54.207 54.000 -0.189 0.000 0.736 198 D CB -1.213 39.441 40.800 -0.243 0.000 1.084 198 D HN 0.173 nan 8.370 nan 0.000 0.429 199 L N 1.721 123.100 121.223 0.259 0.000 2.363 199 L HA 0.235 4.576 4.340 0.001 0.000 0.286 199 L C 1.025 178.072 176.870 0.294 0.000 1.106 199 L CA 0.484 55.455 54.840 0.218 0.000 0.859 199 L CB -0.136 42.079 42.059 0.261 0.000 1.223 199 L HN 0.234 nan 8.230 nan 0.000 0.446 200 N N 1.854 120.576 118.700 0.036 0.000 2.261 200 N HA -0.019 4.722 4.740 0.001 0.000 0.241 200 N C 0.300 175.752 175.510 -0.096 0.000 1.374 200 N CA 0.150 53.109 53.050 -0.152 0.000 0.802 200 N CB 0.232 38.293 38.487 -0.710 0.000 1.339 200 N HN 0.725 nan 8.380 nan 0.000 0.498 201 E N -0.129 119.995 120.200 -0.126 0.000 2.435 201 E HA 0.001 4.351 4.350 0.001 0.000 0.195 201 E C -0.376 176.264 176.600 0.066 0.000 1.029 201 E CA 0.057 56.382 56.400 -0.124 0.000 0.865 201 E CB 0.114 29.646 29.700 -0.279 0.000 0.833 201 E HN 0.256 nan 8.360 nan 0.000 0.510 202 W N 1.670 123.082 121.300 0.187 0.000 2.655 202 W HA 0.433 5.094 4.660 0.001 0.000 0.358 202 W C -2.360 174.361 176.519 0.336 0.000 1.100 202 W CA -3.183 54.284 57.345 0.204 0.000 1.195 202 W CB -0.449 29.110 29.460 0.165 0.000 1.403 202 W HN -0.212 nan 8.180 nan 0.000 0.589 203 P HA -0.108 nan 4.420 nan 0.000 0.267 203 P C 0.942 178.577 177.300 0.558 0.000 1.201 203 P CA 0.191 63.587 63.100 0.493 0.000 0.775 203 P CB 0.498 32.387 31.700 0.316 0.000 0.854 204 F N 2.718 122.864 119.950 0.327 0.000 2.091 204 F HA -0.290 4.237 4.527 0.001 0.000 0.299 204 F C 2.423 178.321 175.800 0.164 0.000 1.103 204 F CA 2.676 60.699 58.000 0.039 0.000 1.228 204 F CB -0.785 37.977 39.000 -0.396 0.000 0.984 204 F HN 0.408 nan 8.300 nan 0.000 0.477 205 E N 0.575 121.014 120.200 0.399 0.000 2.153 205 E HA -0.255 4.096 4.350 0.001 0.000 0.194 205 E C 2.143 178.843 176.600 0.166 0.000 0.988 205 E CA 1.578 58.162 56.400 0.308 0.000 0.811 205 E CB -0.900 28.941 29.700 0.234 0.000 0.746 205 E HN 0.585 nan 8.360 nan 0.000 0.466 206 K N -0.546 119.960 120.400 0.176 0.000 2.057 206 K HA -0.077 4.244 4.320 0.001 0.000 0.206 206 K C 2.327 179.051 176.600 0.207 0.000 1.050 206 K CA 1.233 57.606 56.287 0.144 0.000 0.935 206 K CB -0.531 31.999 32.500 0.049 0.000 0.715 206 K HN 0.470 nan 8.250 nan 0.000 0.439 207 C N 0.591 120.039 119.300 0.247 0.000 2.425 207 C HA -0.089 4.372 4.460 0.001 0.000 0.277 207 C C 2.397 177.092 174.990 -0.492 0.000 1.280 207 C CA 0.231 59.288 59.018 0.065 0.000 1.744 207 C CB -1.103 26.690 27.740 0.088 0.000 1.989 207 C HN 0.556 nan 8.230 nan 0.000 0.491 208 F N 2.331 121.811 119.950 -0.782 0.000 2.146 208 F HA -0.065 4.462 4.527 0.001 0.000 0.298 208 F C 2.325 177.885 175.800 -0.400 0.000 1.096 208 F CA 1.607 59.169 58.000 -0.730 0.000 1.275 208 F CB -0.722 38.043 39.000 -0.392 0.000 1.008 208 F HN 0.192 nan 8.300 nan 0.000 0.480 209 E N -0.347 119.697 120.200 -0.260 0.000 2.153 209 E HA -0.229 4.121 4.350 0.001 0.000 0.194 209 E C 2.191 178.730 176.600 -0.101 0.000 0.988 209 E CA 0.992 57.259 56.400 -0.221 0.000 0.811 209 E CB -0.915 28.802 29.700 0.028 0.000 0.746 209 E HN 0.474 nan 8.360 nan 0.000 0.466 210 F N 1.633 121.374 119.950 -0.349 0.000 2.113 210 F HA -0.196 4.332 4.527 0.001 0.000 0.297 210 F C 2.340 177.879 175.800 -0.434 0.000 1.103 210 F CA 1.480 59.004 58.000 -0.793 0.000 1.248 210 F CB -0.483 38.054 39.000 -0.771 0.000 0.999 210 F HN -0.077 nan 8.300 nan 0.000 0.475 211 V N -0.665 119.010 119.914 -0.398 0.000 2.490 211 V HA -0.286 3.835 4.120 0.001 0.000 0.250 211 V C 1.995 177.959 176.094 -0.216 0.000 1.061 211 V CA 2.123 64.283 62.300 -0.233 0.000 1.064 211 V CB -1.236 30.619 31.823 0.054 0.000 0.670 211 V HN 0.530 nan 8.190 nan 0.000 0.461 212 Q N 0.909 120.422 119.800 -0.479 0.000 2.084 212 Q HA -0.056 4.284 4.340 0.001 0.000 0.202 212 Q C 2.531 178.425 176.000 -0.177 0.000 0.978 212 Q CA 1.902 57.370 55.803 -0.558 0.000 0.844 212 Q CB -0.485 27.751 28.738 -0.837 0.000 0.898 212 Q HN 0.783 nan 8.270 nan 0.000 0.426 213 A N 0.367 123.061 122.820 -0.210 0.000 1.930 213 A HA -0.119 4.202 4.320 0.001 0.000 0.217 213 A C 2.332 179.861 177.584 -0.091 0.000 1.175 213 A CA 1.184 53.158 52.037 -0.105 0.000 0.627 213 A CB -0.589 18.383 19.000 -0.046 0.000 0.815 213 A HN 0.202 nan 8.150 nan 0.000 0.443 214 V N -0.067 119.706 119.914 -0.235 0.000 2.343 214 V HA -0.173 3.948 4.120 0.001 0.000 0.247 214 V C 2.819 179.046 176.094 0.222 0.000 1.051 214 V CA 1.953 64.245 62.300 -0.013 0.000 1.036 214 V CB -1.451 30.266 31.823 -0.176 0.000 0.654 214 V HN 0.598 nan 8.190 nan 0.000 0.451 215 G N -0.240 108.677 108.800 0.195 0.000 2.421 215 G HA2 -0.316 3.645 3.960 0.001 0.000 0.216 215 G HA3 -0.316 3.645 3.960 0.001 0.000 0.216 215 G C 1.634 176.648 174.900 0.191 0.000 1.171 215 G CA 1.101 46.349 45.100 0.247 0.000 0.775 215 G HN 0.518 nan 8.290 nan 0.000 0.543 216 K N 0.477 120.971 120.400 0.156 0.000 2.097 216 K HA 0.004 4.324 4.320 0.001 0.000 0.206 216 K C 2.575 179.183 176.600 0.014 0.000 1.049 216 K CA 1.426 57.762 56.287 0.082 0.000 0.933 216 K CB -0.634 31.904 32.500 0.064 0.000 0.717 216 K HN 0.211 nan 8.250 nan 0.000 0.442 217 G N 0.676 109.498 108.800 0.036 0.000 2.422 217 G HA2 -0.269 3.692 3.960 0.001 0.000 0.218 217 G HA3 -0.269 3.692 3.960 0.001 0.000 0.218 217 G C 0.692 175.334 174.900 -0.430 0.000 1.146 217 G CA 0.780 45.851 45.100 -0.048 0.000 0.769 217 G HN 0.442 nan 8.290 nan 0.000 0.547 221 A N -0.016 122.593 122.820 -0.353 0.000 1.903 221 A HA -0.007 4.313 4.320 0.001 0.000 0.213 221 A C 1.908 179.458 177.584 -0.056 0.000 1.185 221 A CA 1.182 53.015 52.037 -0.341 0.000 0.628 221 A CB -0.383 18.077 19.000 -0.900 0.000 0.830 221 A HN 0.257 nan 8.150 nan 0.000 0.446 222 Y N 0.106 120.200 120.300 -0.343 0.000 2.343 222 Y HA 0.106 4.657 4.550 0.001 0.000 0.294 222 Y C 1.918 177.708 175.900 -0.185 0.000 1.122 222 Y CA 0.277 58.255 58.100 -0.204 0.000 1.173 222 Y CB 0.072 38.260 38.460 -0.454 0.000 1.077 222 Y HN 0.156 nan 8.280 nan 0.000 0.542 223 I N 1.496 121.900 120.570 -0.276 0.000 2.208 223 I HA -0.203 3.967 4.170 0.001 0.000 0.245 223 I C -0.538 175.443 176.117 -0.227 0.000 1.097 223 I CA 1.410 62.545 61.300 -0.275 0.000 1.363 223 I CB -2.527 35.376 38.000 -0.163 0.000 1.051 223 I HN 0.190 nan 8.210 nan 0.000 0.413 224 P HA -0.103 nan 4.420 nan 0.000 0.218 224 P C 2.159 179.388 177.300 -0.118 0.000 1.148 224 P CA 1.356 64.391 63.100 -0.109 0.000 0.822 224 P CB 0.045 31.705 31.700 -0.066 0.000 0.784 225 I N -1.323 119.158 120.570 -0.148 0.000 2.202 225 I HA -0.189 3.982 4.170 0.001 0.000 0.242 225 I C 2.179 178.170 176.117 -0.209 0.000 1.091 225 I CA 1.137 62.354 61.300 -0.137 0.000 1.368 225 I CB -0.771 37.173 38.000 -0.095 0.000 1.058 225 I HN -0.190 nan 8.210 nan 0.000 0.410 226 V N 1.259 120.939 119.914 -0.390 0.000 2.252 226 V HA -0.381 3.740 4.120 0.001 0.000 0.249 226 V C 2.317 178.314 176.094 -0.163 0.000 1.056 226 V CA 2.447 64.550 62.300 -0.328 0.000 1.022 226 V CB -0.999 30.559 31.823 -0.441 0.000 0.641 226 V HN 0.569 nan 8.190 nan 0.000 0.445 227 N N 0.109 118.723 118.700 -0.144 0.000 2.120 227 N HA -0.232 4.508 4.740 0.001 0.000 0.188 227 N C 2.141 177.616 175.510 -0.057 0.000 1.024 227 N CA 1.752 54.752 53.050 -0.083 0.000 0.852 227 N CB -0.072 38.371 38.487 -0.073 0.000 1.003 227 N HN 0.453 nan 8.380 nan 0.000 0.424 228 R N 0.029 120.495 120.500 -0.058 0.000 2.148 228 R HA 0.048 4.388 4.340 0.001 0.000 0.223 228 R C 1.387 177.673 176.300 -0.022 0.000 1.088 228 R CA 0.877 56.957 56.100 -0.033 0.000 0.985 228 R CB 0.209 30.494 30.300 -0.027 0.000 0.880 228 R HN 0.111 nan 8.270 nan 0.000 0.451 229 R N 0.214 120.699 120.500 -0.024 0.000 2.316 229 R HA 0.034 4.374 4.340 0.001 0.000 0.201 229 R C 1.738 178.054 176.300 0.028 0.000 0.888 229 R CA 0.642 56.747 56.100 0.009 0.000 1.041 229 R CB -0.026 30.293 30.300 0.033 0.000 1.115 229 R HN 0.316 nan 8.270 nan 0.000 0.559 230 K N 0.605 121.008 120.400 0.005 0.000 2.211 230 K HA -0.107 4.214 4.320 0.001 0.000 0.204 230 K C 0.541 177.175 176.600 0.055 0.000 1.047 230 K CA 1.805 58.106 56.287 0.024 0.000 0.935 230 K CB -0.217 32.280 32.500 -0.004 0.000 0.728 230 K HN 0.134 nan 8.250 nan 0.000 0.452 231 N N 0.592 119.312 118.700 0.035 0.000 2.238 231 N HA 0.048 4.788 4.740 0.001 0.000 0.222 231 N C -0.947 174.581 175.510 0.030 0.000 1.133 231 N CA -0.270 52.803 53.050 0.038 0.000 0.854 231 N CB 0.926 39.419 38.487 0.011 0.000 1.041 231 N HN 0.068 nan 8.380 nan 0.000 0.510 232 T N 2.591 117.161 114.554 0.026 0.000 2.888 232 T HA 0.113 4.464 4.350 0.001 0.000 0.301 232 T C -2.287 172.423 174.700 0.016 0.000 1.001 232 T CA -0.781 61.281 62.100 -0.064 0.000 1.147 232 T CB 0.897 69.634 68.868 -0.218 0.000 0.931 232 T HN -0.026 nan 8.240 nan 0.000 0.541 233 P HA 0.244 nan 4.420 nan 0.000 0.269 233 P C -1.036 176.329 177.300 0.109 0.000 1.209 233 P CA -0.176 62.916 63.100 -0.014 0.000 0.776 233 P CB 0.257 31.916 31.700 -0.068 0.000 0.876 234 Y N -1.480 118.841 120.300 0.035 0.000 2.644 234 Y HA 0.797 5.348 4.550 0.001 0.000 0.338 234 Y C -0.474 175.441 175.900 0.025 0.000 1.119 234 Y CA -1.170 56.978 58.100 0.079 0.000 1.060 234 Y CB 0.680 39.219 38.460 0.132 0.000 1.294 234 Y HN 0.412 nan 8.280 nan 0.000 0.472 235 T N -2.239 112.424 114.554 0.181 0.000 2.940 235 T HA 0.347 4.697 4.350 0.001 0.000 0.288 235 T C 0.323 175.118 174.700 0.158 0.000 1.045 235 T CA -0.720 61.429 62.100 0.081 0.000 1.018 235 T CB 1.827 70.730 68.868 0.059 0.000 1.151 235 T HN 0.707 nan 8.240 nan 0.000 0.529 236 E N 0.501 120.758 120.200 0.095 0.000 2.153 236 E HA -0.139 4.212 4.350 0.001 0.000 0.194 236 E C 2.001 178.676 176.600 0.124 0.000 0.988 236 E CA 1.287 57.750 56.400 0.106 0.000 0.811 236 E CB -0.192 29.546 29.700 0.063 0.000 0.746 236 E HN 0.657 nan 8.360 nan 0.000 0.466 237 Q N 0.535 120.410 119.800 0.126 0.000 2.119 237 Q HA -0.097 4.243 4.340 0.001 0.000 0.201 237 Q C 2.100 178.235 176.000 0.224 0.000 0.972 237 Q CA 1.112 57.011 55.803 0.160 0.000 0.847 237 Q CB -0.170 28.648 28.738 0.133 0.000 0.903 237 Q HN 0.359 nan 8.270 nan 0.000 0.433 238 Q N -0.474 119.451 119.800 0.208 0.000 2.119 238 Q HA -0.098 4.242 4.340 0.001 0.000 0.201 238 Q C 2.051 178.202 176.000 0.252 0.000 0.972 238 Q CA 1.355 57.327 55.803 0.281 0.000 0.847 238 Q CB -0.009 28.760 28.738 0.053 0.000 0.903 238 Q HN 0.234 nan 8.270 nan 0.000 0.433 239 V N 1.172 121.172 119.914 0.144 0.000 2.343 239 V HA -0.281 3.840 4.120 0.001 0.000 0.247 239 V C 2.170 178.267 176.094 0.006 0.000 1.051 239 V CA 2.114 64.426 62.300 0.019 0.000 1.036 239 V CB -0.563 31.284 31.823 0.040 0.000 0.654 239 V HN 0.418 nan 8.190 nan 0.000 0.451 240 E N -0.171 120.088 120.200 0.098 0.000 2.077 240 E HA -0.279 4.072 4.350 0.001 0.000 0.193 240 E C 2.091 178.814 176.600 0.205 0.000 0.989 240 E CA 1.705 58.171 56.400 0.110 0.000 0.800 240 E CB -0.247 29.582 29.700 0.215 0.000 0.746 240 E HN 0.545 nan 8.360 nan 0.000 0.452 241 F N 1.846 121.897 119.950 0.169 0.000 2.134 241 F HA -0.209 4.319 4.527 0.001 0.000 0.299 241 F C 2.421 178.234 175.800 0.021 0.000 1.097 241 F CA 2.115 60.236 58.000 0.200 0.000 1.264 241 F CB -0.551 38.596 39.000 0.245 0.000 1.001 241 F HN 0.078 nan 8.300 nan 0.000 0.479 242 Q N 0.341 120.031 119.800 -0.184 0.000 2.112 242 Q HA -0.281 4.059 4.340 0.001 0.000 0.206 242 Q C 2.082 177.754 176.000 -0.548 0.000 0.987 242 Q CA 2.415 57.867 55.803 -0.586 0.000 0.858 242 Q CB -0.306 28.055 28.738 -0.628 0.000 0.905 242 Q HN 0.632 nan 8.270 nan 0.000 0.420 243 E N -0.683 119.255 120.200 -0.438 0.000 2.072 243 E HA -0.148 4.203 4.350 0.001 0.000 0.191 243 E C 1.835 178.031 176.600 -0.674 0.000 0.985 243 E CA 0.984 57.071 56.400 -0.522 0.000 0.801 243 E CB -0.122 29.285 29.700 -0.489 0.000 0.750 243 E HN 0.346 nan 8.360 nan 0.000 0.452 244 F N 1.092 120.620 119.950 -0.703 0.000 2.134 244 F HA -0.133 4.395 4.527 0.001 0.000 0.299 244 F C 2.441 177.747 175.800 -0.825 0.000 1.097 244 F CA 0.956 58.345 58.000 -1.018 0.000 1.264 244 F CB -0.043 37.865 39.000 -1.821 0.000 1.001 244 F HN -0.127 nan 8.300 nan 0.000 0.479 245 R N 0.346 120.551 120.500 -0.493 0.000 2.096 245 R HA -0.095 4.245 4.340 0.001 0.000 0.235 245 R C 2.151 178.357 176.300 -0.157 0.000 1.127 245 R CA 1.078 57.012 56.100 -0.277 0.000 0.968 245 R CB -0.824 29.325 30.300 -0.252 0.000 0.861 245 R HN 0.305 nan 8.270 nan 0.000 0.440 246 R N -0.432 119.918 120.500 -0.250 0.000 2.189 246 R HA -0.028 4.312 4.340 0.001 0.000 0.223 246 R C 2.210 178.334 176.300 -0.293 0.000 1.092 246 R CA 0.955 56.927 56.100 -0.214 0.000 0.989 246 R CB -0.323 29.770 30.300 -0.345 0.000 0.876 246 R HN 0.303 nan 8.270 nan 0.000 0.457 247 G N 0.864 109.307 108.800 -0.594 0.000 2.408 247 G HA2 -0.215 3.746 3.960 0.001 0.000 0.217 247 G HA3 -0.215 3.746 3.960 0.001 0.000 0.217 247 G C 1.394 176.233 174.900 -0.102 0.000 1.150 247 G CA 0.102 44.676 45.100 -0.876 0.000 0.776 247 G HN 0.118 nan 8.290 nan 0.000 0.542 248 R N -0.524 119.961 120.500 -0.024 0.000 2.081 248 R HA -0.080 4.260 4.340 0.001 0.000 0.235 248 R C 2.151 178.565 176.300 0.190 0.000 1.131 248 R CA 1.033 57.217 56.100 0.140 0.000 0.960 248 R CB -1.011 29.349 30.300 0.100 0.000 0.856 248 R HN 0.524 nan 8.270 nan 0.000 0.436 249 Y N 1.303 121.627 120.300 0.042 0.000 2.145 249 Y HA -0.220 4.330 4.550 0.001 0.000 0.286 249 Y C 2.396 178.397 175.900 0.169 0.000 1.145 249 Y CA 1.649 59.805 58.100 0.093 0.000 1.148 249 Y CB -0.367 38.131 38.460 0.063 0.000 0.981 249 Y HN 0.112 nan 8.280 nan 0.000 0.507 250 A N 0.063 123.051 122.820 0.281 0.000 1.908 250 A HA -0.244 4.076 4.320 0.001 0.000 0.218 250 A C 2.082 179.817 177.584 0.252 0.000 1.181 250 A CA 2.052 54.249 52.037 0.267 0.000 0.627 250 A CB -0.756 18.438 19.000 0.324 0.000 0.818 250 A HN 0.625 nan 8.150 nan 0.000 0.445 251 E N -1.491 118.901 120.200 0.320 0.000 2.051 251 E HA -0.192 4.158 4.350 0.001 0.000 0.192 251 E C 1.782 178.466 176.600 0.139 0.000 0.991 251 E CA 1.329 57.886 56.400 0.262 0.000 0.799 251 E CB -0.295 29.617 29.700 0.354 0.000 0.748 251 E HN 0.693 nan 8.360 nan 0.000 0.449 252 F N 2.424 122.374 119.950 -0.000 0.000 2.095 252 F HA -0.251 4.276 4.527 0.001 0.000 0.298 252 F C 1.911 177.657 175.800 -0.089 0.000 1.104 252 F CA 1.562 59.508 58.000 -0.090 0.000 1.232 252 F CB -0.135 38.759 39.000 -0.178 0.000 0.987 252 F HN -0.054 nan 8.300 nan 0.000 0.475 253 N N 0.512 119.234 118.700 0.037 0.000 2.166 253 N HA -0.135 4.605 4.740 0.001 0.000 0.186 253 N C 1.901 177.366 175.510 -0.075 0.000 1.019 253 N CA 1.675 54.722 53.050 -0.005 0.000 0.856 253 N CB -0.447 38.069 38.487 0.050 0.000 0.993 253 N HN 0.374 nan 8.380 nan 0.000 0.426 254 L N -0.453 120.745 121.223 -0.040 0.000 2.298 254 L HA 0.086 4.426 4.340 0.001 0.000 0.209 254 L C 1.870 178.688 176.870 -0.087 0.000 1.084 254 L CA 0.292 55.107 54.840 -0.041 0.000 0.816 254 L CB 0.112 42.174 42.059 0.005 0.000 0.967 254 L HN -0.067 nan 8.230 nan 0.000 0.460 255 V N -0.643 119.205 119.914 -0.109 0.000 2.575 255 V HA -0.023 4.097 4.120 0.001 0.000 0.242 255 V C 1.961 177.936 176.094 -0.199 0.000 1.045 255 V CA 0.930 63.163 62.300 -0.111 0.000 1.065 255 V CB 0.377 32.195 31.823 -0.009 0.000 0.717 255 V HN 0.208 nan 8.190 nan 0.000 0.467 256 I N -0.487 119.838 120.570 -0.407 0.000 3.300 256 I HA 0.183 4.354 4.170 0.001 0.000 0.279 256 I C 0.789 176.510 176.117 -0.659 0.000 1.172 256 I CA 0.343 61.287 61.300 -0.593 0.000 1.431 256 I CB -0.399 37.044 38.000 -0.929 0.000 1.240 256 I HN 0.320 nan 8.210 nan 0.000 0.453 257 D N 2.027 121.987 120.400 -0.734 0.000 2.417 257 D HA -0.026 4.614 4.640 0.001 0.000 0.250 257 D C 1.524 177.768 176.300 -0.094 0.000 1.166 257 D CA 0.219 54.010 54.000 -0.348 0.000 0.881 257 D CB 1.079 41.826 40.800 -0.089 0.000 1.164 257 D HN 0.013 nan 8.370 nan 0.000 0.467 258 R N 2.741 123.280 120.500 0.064 0.000 2.073 258 R HA -0.049 4.291 4.340 0.001 0.000 0.229 258 R C 1.914 178.248 176.300 0.057 0.000 1.120 258 R CA 1.375 57.510 56.100 0.059 0.000 0.967 258 R CB -0.343 30.040 30.300 0.139 0.000 0.862 258 R HN 0.600 nan 8.270 nan 0.000 0.436 259 G N -0.496 108.364 108.800 0.100 0.000 2.408 259 G HA2 -0.191 3.770 3.960 0.001 0.000 0.217 259 G HA3 -0.191 3.770 3.960 0.001 0.000 0.217 259 G C 1.270 176.198 174.900 0.047 0.000 1.150 259 G CA 1.096 46.239 45.100 0.072 0.000 0.776 259 G HN 0.330 nan 8.290 nan 0.000 0.542 260 T N 0.781 115.363 114.554 0.047 0.000 2.737 260 T HA -0.060 4.291 4.350 0.001 0.000 0.265 260 T C 2.364 177.062 174.700 -0.003 0.000 1.038 260 T CA 1.452 63.566 62.100 0.023 0.000 1.144 260 T CB -0.147 68.733 68.868 0.019 0.000 0.866 260 T HN 0.278 nan 8.240 nan 0.000 0.434 261 K N 0.224 120.611 120.400 -0.021 0.000 2.026 261 K HA -0.065 4.255 4.320 0.001 0.000 0.208 261 K C 2.163 178.749 176.600 -0.024 0.000 1.048 261 K CA 1.290 57.556 56.287 -0.034 0.000 0.929 261 K CB -0.508 31.961 32.500 -0.052 0.000 0.713 261 K HN 0.278 nan 8.250 nan 0.000 0.439 262 F N 0.767 120.708 119.950 -0.015 0.000 2.186 262 F HA -0.029 4.499 4.527 0.001 0.000 0.299 262 F C 2.228 178.019 175.800 -0.015 0.000 1.090 262 F CA 1.216 59.206 58.000 -0.016 0.000 1.307 262 F CB -0.734 38.258 39.000 -0.013 0.000 1.019 262 F HN 0.278 nan 8.300 nan 0.000 0.489 263 G N 0.134 108.930 108.800 -0.007 0.000 2.418 263 G HA2 -0.207 3.753 3.960 0.001 0.000 0.217 263 G HA3 -0.207 3.753 3.960 0.001 0.000 0.217 263 G C 1.677 176.565 174.900 -0.021 0.000 1.158 263 G CA 1.093 46.188 45.100 -0.008 0.000 0.771 263 G HN 0.531 nan 8.290 nan 0.000 0.545 264 L N 0.851 122.061 121.223 -0.021 0.000 2.201 264 L HA -0.071 4.270 4.340 0.001 0.000 0.212 264 L C 3.291 180.145 176.870 -0.028 0.000 1.105 264 L CA 1.382 56.206 54.840 -0.028 0.000 0.775 264 L CB -0.424 41.620 42.059 -0.026 0.000 0.913 264 L HN 0.503 nan 8.230 nan 0.000 0.440 265 Q N -1.469 118.315 119.800 -0.025 0.000 2.398 265 Q HA -0.016 4.325 4.340 0.001 0.000 0.204 265 Q C 1.666 177.653 176.000 -0.022 0.000 0.932 265 Q CA 0.792 56.580 55.803 -0.025 0.000 0.916 265 Q CB -0.300 28.422 28.738 -0.026 0.000 1.024 265 Q HN 0.657 nan 8.270 nan 0.000 0.504 266 S N -1.756 113.932 115.700 -0.021 0.000 2.663 266 S HA 0.584 5.054 4.470 0.001 0.000 0.243 266 S C 1.373 175.966 174.600 -0.012 0.000 1.009 266 S CA 0.287 58.476 58.200 -0.018 0.000 0.988 266 S CB 0.341 63.528 63.200 -0.022 0.000 0.896 266 S HN 1.513 nan 8.310 nan 0.000 0.502 267 G N 0.295 109.085 108.800 -0.017 0.000 2.159 267 G HA2 -0.083 3.877 3.960 0.001 0.000 0.227 267 G HA3 -0.083 3.877 3.960 0.001 0.000 0.227 267 G C 0.547 175.432 174.900 -0.025 0.000 0.986 267 G CA -0.283 44.807 45.100 -0.016 0.000 0.651 267 G HN 1.103 nan 8.290 nan 0.000 0.523 268 G N -0.597 108.184 108.800 -0.033 0.000 2.667 268 G HA2 0.420 4.381 3.960 0.001 0.000 0.250 268 G HA3 0.420 4.381 3.960 0.001 0.000 0.250 268 G C 0.278 175.100 174.900 -0.130 0.000 1.212 268 G CA 0.028 45.092 45.100 -0.060 0.000 0.874 268 G HN 0.593 nan 8.290 nan 0.000 0.561 269 R N 0.399 120.753 120.500 -0.242 0.000 2.248 269 R HA 0.179 4.520 4.340 0.001 0.000 0.337 269 R C 1.531 177.681 176.300 -0.250 0.000 1.085 269 R CA 0.050 55.934 56.100 -0.361 0.000 0.934 269 R CB -0.106 29.709 30.300 -0.809 0.000 1.034 269 R HN 0.553 nan 8.270 nan 0.000 0.465 270 T N 2.799 117.252 114.554 -0.168 0.000 2.624 270 T HA -0.173 4.177 4.350 0.001 0.000 0.268 270 T C 1.123 175.768 174.700 -0.092 0.000 1.041 270 T CA 1.426 63.464 62.100 -0.103 0.000 1.159 270 T CB 0.016 68.839 68.868 -0.075 0.000 0.863 270 T HN 0.597 nan 8.240 nan 0.000 0.434 271 E N 0.731 120.863 120.200 -0.114 0.000 2.285 271 E HA 0.040 4.390 4.350 0.001 0.000 0.194 271 E C 2.546 179.106 176.600 -0.067 0.000 0.997 271 E CA 0.433 56.790 56.400 -0.071 0.000 0.845 271 E CB -0.170 29.492 29.700 -0.063 0.000 0.782 271 E HN 0.393 nan 8.360 nan 0.000 0.491 272 S N 0.992 116.607 115.700 -0.143 0.000 2.371 272 S HA -0.016 4.454 4.470 0.001 0.000 0.224 272 S C 2.114 176.701 174.600 -0.022 0.000 1.029 272 S CA 0.479 58.626 58.200 -0.089 0.000 0.978 272 S CB -0.078 63.004 63.200 -0.197 0.000 0.833 272 S HN 0.188 nan 8.310 nan 0.000 0.466 273 I N 1.278 121.822 120.570 -0.043 0.000 2.286 273 I HA -0.109 4.062 4.170 0.001 0.000 0.248 273 I C 1.301 177.442 176.117 0.040 0.000 1.115 273 I CA 1.138 62.442 61.300 0.006 0.000 1.392 273 I CB -0.174 37.818 38.000 -0.013 0.000 1.065 273 I HN 0.200 nan 8.210 nan 0.000 0.418 274 L N 1.003 122.244 121.223 0.031 0.000 2.653 274 L HA 0.118 4.458 4.340 0.001 0.000 0.231 274 L C 2.144 179.068 176.870 0.090 0.000 1.153 274 L CA -0.098 54.777 54.840 0.059 0.000 0.933 274 L CB -0.233 41.849 42.059 0.039 0.000 1.175 274 L HN 0.307 nan 8.230 nan 0.000 0.473 275 I N -2.347 118.279 120.570 0.094 0.000 2.502 275 I HA -0.264 3.907 4.170 0.001 0.000 0.258 275 I C 2.492 178.716 176.117 0.178 0.000 1.172 275 I CA 1.678 63.054 61.300 0.126 0.000 1.430 275 I CB -0.383 37.690 38.000 0.121 0.000 1.086 275 I HN 0.305 nan 8.210 nan 0.000 0.440 276 S N 1.468 117.284 115.700 0.194 0.000 2.447 276 S HA 0.065 4.536 4.470 0.001 0.000 0.233 276 S C 1.010 175.868 174.600 0.430 0.000 1.006 276 S CA 0.153 58.526 58.200 0.288 0.000 0.957 276 S CB -0.923 62.418 63.200 0.236 0.000 0.773 276 S HN 0.490 nan 8.310 nan 0.000 0.507 277 L N 3.217 124.612 121.223 0.288 0.000 2.439 277 L HA 0.316 4.656 4.340 0.001 0.000 0.269 277 L C -1.962 174.990 176.870 0.136 0.000 1.179 277 L CA -2.025 52.954 54.840 0.231 0.000 0.828 277 L CB 0.134 42.275 42.059 0.136 0.000 1.106 277 L HN 0.132 nan 8.230 nan 0.000 0.467 278 P HA 0.151 nan 4.420 nan 0.000 0.276 278 P C -2.250 174.903 177.300 -0.245 0.000 1.244 278 P CA -1.487 61.308 63.100 -0.509 0.000 0.801 278 P CB 0.412 31.802 31.700 -0.515 0.000 1.006 279 P HA -0.028 nan 4.420 nan 0.000 0.217 279 P C 0.419 177.635 177.300 -0.141 0.000 1.150 279 P CA 1.436 64.456 63.100 -0.133 0.000 0.832 279 P CB 0.530 32.165 31.700 -0.109 0.000 0.787 280 R N -0.798 119.578 120.500 -0.208 0.000 2.584 280 R HA 0.673 5.014 4.340 0.001 0.000 0.276 280 R C -1.695 174.414 176.300 -0.319 0.000 1.046 280 R CA -0.557 55.412 56.100 -0.219 0.000 0.906 280 R CB 2.116 32.292 30.300 -0.207 0.000 1.215 280 R HN -0.020 nan 8.270 nan 0.000 0.449 281 A N 3.350 125.957 122.820 -0.355 0.000 2.454 281 A HA 0.777 5.097 4.320 0.001 0.000 0.302 281 A C -1.119 176.059 177.584 -0.677 0.000 1.079 281 A CA -0.806 50.876 52.037 -0.592 0.000 0.731 281 A CB 1.700 20.276 19.000 -0.706 0.000 1.299 281 A HN 0.734 nan 8.150 nan 0.000 0.413 282 R N 0.308 120.223 120.500 -0.974 0.000 2.807 282 R HA 0.599 4.939 4.340 0.001 0.000 0.276 282 R C -1.592 174.119 176.300 -0.981 0.000 0.979 282 R CA -0.539 54.971 56.100 -0.983 0.000 0.928 282 R CB 1.884 31.191 30.300 -1.654 0.000 1.191 282 R HN 0.759 nan 8.270 nan 0.000 0.471 283 W N 0.223 121.362 121.300 -0.269 0.000 3.032 283 W HA 0.578 5.238 4.660 0.001 0.000 0.335 283 W C -0.458 176.195 176.519 0.223 0.000 1.154 283 W CA -0.860 56.510 57.345 0.042 0.000 1.204 283 W CB 2.499 31.987 29.460 0.046 0.000 1.416 283 W HN 0.769 nan 8.180 nan 0.000 0.521 284 G N 1.224 110.385 108.800 0.602 0.000 2.719 284 G HA2 0.396 4.357 3.960 0.001 0.000 0.298 284 G HA3 0.396 4.357 3.960 0.001 0.000 0.298 284 G C -2.252 172.910 174.900 0.437 0.000 1.411 284 G CA -0.804 44.603 45.100 0.511 0.000 0.991 284 G HN 0.338 nan 8.290 nan 0.000 0.509 285 Y N 1.747 122.203 120.300 0.259 0.000 2.729 285 Y HA 0.055 4.605 4.550 0.001 0.000 0.331 285 Y C 1.416 177.429 175.900 0.187 0.000 1.208 285 Y CA 1.360 59.576 58.100 0.194 0.000 1.521 285 Y CB -0.074 38.464 38.460 0.129 0.000 1.233 285 Y HN 0.872 nan 8.280 nan 0.000 0.539 286 N N 2.932 121.326 118.700 -0.510 0.000 2.708 286 N HA -0.335 4.406 4.740 0.001 0.000 0.251 286 N C -0.911 174.544 175.510 -0.092 0.000 1.123 286 N CA 0.487 53.308 53.050 -0.382 0.000 0.739 286 N CB -1.017 37.165 38.487 -0.508 0.000 1.113 286 N HN 0.767 nan 8.380 nan 0.000 0.561 287 W N 2.102 123.345 121.300 -0.094 0.000 2.223 287 W HA 0.177 4.838 4.660 0.001 0.000 0.334 287 W C 0.192 176.640 176.519 -0.117 0.000 1.334 287 W CA 0.489 57.753 57.345 -0.134 0.000 1.246 287 W CB 0.400 29.746 29.460 -0.191 0.000 1.184 287 W HN 0.084 nan 8.180 nan 0.000 0.563 288 Q N 6.613 125.627 119.800 -1.310 0.000 2.462 288 Q HA 0.371 4.712 4.340 0.001 0.000 0.285 288 Q C -2.223 172.903 176.000 -1.456 0.000 1.035 288 Q CA -2.010 52.990 55.803 -1.339 0.000 0.799 288 Q CB 2.285 30.682 28.738 -0.569 0.000 1.452 288 Q HN 0.284 nan 8.270 nan 0.000 0.404 289 P HA 0.019 nan 4.420 nan 0.000 0.272 289 P C -0.738 176.382 177.300 -0.299 0.000 1.230 289 P CA -0.190 62.645 63.100 -0.442 0.000 0.788 289 P CB 0.634 32.240 31.700 -0.157 0.000 0.949 290 E N 2.091 122.188 120.200 -0.173 0.000 2.392 290 E HA 0.148 4.499 4.350 0.001 0.000 0.264 290 E C -1.812 174.731 176.600 -0.094 0.000 1.024 290 E CA -1.641 54.689 56.400 -0.118 0.000 0.903 290 E CB -0.505 29.159 29.700 -0.061 0.000 0.963 290 E HN 0.388 nan 8.360 nan 0.000 0.432 291 P HA 0.004 nan 4.420 nan 0.000 0.269 291 P C 0.596 177.876 177.300 -0.033 0.000 1.209 291 P CA 0.335 63.404 63.100 -0.053 0.000 0.776 291 P CB 0.548 32.220 31.700 -0.046 0.000 0.876 292 G N 0.990 109.778 108.800 -0.020 0.000 2.148 292 G HA2 -0.198 3.763 3.960 0.001 0.000 0.254 292 G HA3 -0.198 3.763 3.960 0.001 0.000 0.254 292 G C 0.259 175.158 174.900 -0.002 0.000 0.981 292 G CA 0.536 45.631 45.100 -0.009 0.000 0.670 292 G HN 0.935 nan 8.290 nan 0.000 0.528 293 T N -3.229 111.320 114.554 -0.008 0.000 2.952 293 T HA 0.710 5.061 4.350 0.001 0.000 0.286 293 T C -1.080 173.631 174.700 0.018 0.000 1.024 293 T CA -1.210 60.889 62.100 -0.002 0.000 1.029 293 T CB 2.715 71.564 68.868 -0.032 0.000 1.094 293 T HN -0.124 nan 8.240 nan 0.000 0.515 294 P HA -0.049 nan 4.420 nan 0.000 0.218 294 P C 1.107 178.408 177.300 0.002 0.000 1.148 294 P CA 0.963 64.134 63.100 0.119 0.000 0.822 294 P CB 0.095 31.930 31.700 0.226 0.000 0.784 295 E N -0.254 119.822 120.200 -0.206 0.000 2.077 295 E HA -0.115 4.236 4.350 0.001 0.000 0.193 295 E C 2.161 178.623 176.600 -0.230 0.000 0.989 295 E CA 1.502 57.488 56.400 -0.690 0.000 0.800 295 E CB -1.131 27.988 29.700 -0.968 0.000 0.746 295 E HN 0.142 nan 8.360 nan 0.000 0.452 296 A N 0.632 123.395 122.820 -0.094 0.000 2.015 296 A HA -0.156 4.164 4.320 0.001 0.000 0.219 296 A C 2.073 179.710 177.584 0.089 0.000 1.163 296 A CA 1.413 53.450 52.037 -0.001 0.000 0.646 296 A CB -0.412 18.572 19.000 -0.026 0.000 0.806 296 A HN 0.087 nan 8.150 nan 0.000 0.448 297 R N -0.830 119.745 120.500 0.126 0.000 2.193 297 R HA -0.106 4.235 4.340 0.001 0.000 0.229 297 R C 1.908 178.456 176.300 0.414 0.000 1.110 297 R CA 1.152 57.398 56.100 0.242 0.000 0.988 297 R CB -0.399 30.054 30.300 0.255 0.000 0.871 297 R HN 0.480 nan 8.270 nan 0.000 0.458 298 L N 0.361 121.800 121.223 0.360 0.000 1.971 298 L HA -0.216 4.125 4.340 0.001 0.000 0.215 298 L C 2.135 179.204 176.870 0.332 0.000 1.072 298 L CA 2.616 57.690 54.840 0.391 0.000 0.758 298 L CB -0.754 41.478 42.059 0.288 0.000 0.889 298 L HN 0.334 nan 8.230 nan 0.000 0.433 299 T N -4.412 110.283 114.554 0.235 0.000 3.014 299 T HA -0.018 4.333 4.350 0.001 0.000 0.263 299 T C 1.658 176.443 174.700 0.142 0.000 1.078 299 T CA 0.902 63.103 62.100 0.168 0.000 1.135 299 T CB -0.359 68.584 68.868 0.125 0.000 0.895 299 T HN 0.451 nan 8.240 nan 0.000 0.480 300 E N -0.512 119.777 120.200 0.149 0.000 2.158 300 E HA 0.039 4.389 4.350 0.001 0.000 0.191 300 E C 1.459 178.151 176.600 0.153 0.000 0.982 300 E CA 0.782 57.254 56.400 0.120 0.000 0.823 300 E CB 0.031 29.790 29.700 0.098 0.000 0.766 300 E HN 0.630 nan 8.360 nan 0.000 0.468 301 Y N -1.181 119.141 120.300 0.037 0.000 2.886 301 Y HA 0.104 4.655 4.550 0.001 0.000 0.244 301 Y C 1.519 177.408 175.900 -0.018 0.000 1.017 301 Y CA 0.123 58.180 58.100 -0.073 0.000 1.389 301 Y CB -0.315 37.999 38.460 -0.243 0.000 1.477 301 Y HN -0.151 nan 8.280 nan 0.000 0.466 302 F N 0.932 120.908 119.950 0.043 0.000 2.134 302 F HA -0.142 4.386 4.527 0.001 0.000 0.299 302 F C 2.077 177.942 175.800 0.108 0.000 1.097 302 F CA 1.665 59.703 58.000 0.063 0.000 1.264 302 F CB -0.496 38.637 39.000 0.221 0.000 1.001 302 F HN 0.045 nan 8.300 nan 0.000 0.479 303 L N -0.466 120.916 121.223 0.265 0.000 2.478 303 L HA -0.049 4.291 4.340 0.001 0.000 0.223 303 L C 1.873 178.829 176.870 0.144 0.000 1.140 303 L CA 1.380 56.346 54.840 0.210 0.000 0.842 303 L CB -0.823 41.339 42.059 0.172 0.000 0.953 303 L HN 0.274 nan 8.230 nan 0.000 0.452 304 T N -5.135 109.450 114.554 0.052 0.000 3.054 304 T HA 0.026 4.376 4.350 0.001 0.000 0.255 304 T C 1.585 176.216 174.700 -0.115 0.000 1.035 304 T CA -0.272 61.830 62.100 0.003 0.000 0.941 304 T CB 0.386 69.259 68.868 0.009 0.000 1.026 304 T HN 0.094 nan 8.240 nan 0.000 0.533 305 K N 1.973 122.220 120.400 -0.255 0.000 2.002 305 K HA -0.033 4.288 4.320 0.001 0.000 0.209 305 K C 0.793 177.134 176.600 -0.432 0.000 1.048 305 K CA 0.959 56.941 56.287 -0.507 0.000 0.930 305 K CB -0.162 31.729 32.500 -1.016 0.000 0.714 305 K HN 0.197 nan 8.250 nan 0.000 0.438 306 R N 0.196 120.506 120.500 -0.317 0.000 3.591 306 R HA -0.207 4.133 4.340 0.001 0.000 0.268 306 R C -0.679 175.447 176.300 -0.290 0.000 1.102 306 R CA 0.825 56.825 56.100 -0.166 0.000 0.732 306 R CB -1.489 28.791 30.300 -0.034 0.000 1.117 306 R HN 0.294 nan 8.270 nan 0.000 0.472 307 Q N -0.876 118.542 119.800 -0.635 0.000 2.374 307 Q HA 0.248 4.588 4.340 0.001 0.000 0.250 307 Q C -0.892 174.770 176.000 -0.562 0.000 0.918 307 Q CA -0.397 55.173 55.803 -0.388 0.000 0.778 307 Q CB 0.741 29.318 28.738 -0.268 0.000 1.328 307 Q HN 0.291 nan 8.270 nan 0.000 0.445 308 W N 3.055 124.313 121.300 -0.070 0.000 2.873 308 W HA 0.333 4.993 4.660 0.001 0.000 0.282 308 W C 0.528 177.087 176.519 0.066 0.000 1.118 308 W CA 0.276 57.605 57.345 -0.026 0.000 1.480 308 W CB 1.113 30.481 29.460 -0.153 0.000 0.954 308 W HN 0.478 nan 8.180 nan 0.000 0.591 309 V N 0.000 120.067 119.914 0.255 0.000 2.409 309 V HA 0.000 4.120 4.120 0.001 0.000 0.244 309 V CA 0.000 62.412 62.300 0.186 0.000 1.235 309 V CB 0.000 31.892 31.823 0.114 0.000 1.184 309 V HN 0.000 nan 8.190 nan 0.000 0.556