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 3gmb_1_A DATA FIRST_RESID 11 DATA SEQUENCE TRRAEVAGGG FAGLTAAIAL KQNGWDVRLH EKSSELRAFG AGIYLWHNGL DATA SEQUENCE RVLEGLGALD DVLQGSHTPP TYETWXHNKS VSKETFNGLP WRIXTRSHLH DATA SEQUENCE DALVNRARAL GVDISVNSEA VAADPVGRLT LQTGEVLEAD LIVGADGVGS DATA SEQUENCE KVRDSIGFKQ DRWVSKDGLI RLIVPRXKKE LGHGEWDNTI DXWNFWPRVQ DATA SEQUENCE RILYSPCNEN ELYLGLXAPA ADPRGSSVPI DLEVWVEXFP FLEPCLIEAA DATA SEQUENCE KLKTARYDKY ETTKLDSWTR GKVALVGDAA HAXCPALAQG AGCAXVNAFS DATA SEQUENCE LSQDLEEGSS VEDALVAWET RIRPITDRCQ ALSGDYAANR SLSKGNXFTP DATA SEQUENCE AALEAARYDP LRRVYSWPQ 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.587 174.700 -0.188 0.000 1.109 11 T CA 0.000 62.010 62.100 -0.150 0.000 1.349 11 T CB 0.000 68.812 68.868 -0.093 0.000 0.612 12 R N 2.820 123.102 120.500 -0.363 0.000 2.543 12 R HA 0.624 4.961 4.340 -0.005 0.000 0.277 12 R C -0.135 176.100 176.300 -0.108 0.000 1.074 12 R CA -0.444 55.376 56.100 -0.466 0.000 1.076 12 R CB 0.557 30.045 30.300 -1.354 0.000 0.993 12 R HN 0.394 nan 8.270 nan 0.000 0.459 13 R N 0.985 121.559 120.500 0.123 0.000 2.562 13 R HA 0.558 4.895 4.340 -0.005 0.000 0.298 13 R C -1.038 175.499 176.300 0.395 0.000 0.961 13 R CA -0.476 55.779 56.100 0.258 0.000 0.881 13 R CB 2.177 32.553 30.300 0.127 0.000 1.159 13 R HN 0.679 nan 8.270 nan 0.000 0.450 14 A N 1.878 124.882 122.820 0.307 0.000 2.365 14 A HA 0.600 4.917 4.320 -0.005 0.000 0.318 14 A C -1.000 176.615 177.584 0.052 0.000 1.091 14 A CA -0.761 51.342 52.037 0.109 0.000 0.763 14 A CB 1.225 20.139 19.000 -0.145 0.000 1.248 14 A HN 0.532 nan 8.150 nan 0.000 0.442 15 E N 1.533 121.756 120.200 0.039 0.000 2.155 15 E HA 0.436 4.783 4.350 -0.005 0.000 0.264 15 E C -1.246 175.385 176.600 0.051 0.000 0.886 15 E CA -0.393 56.057 56.400 0.084 0.000 0.752 15 E CB 1.849 31.625 29.700 0.127 0.000 1.133 15 E HN 0.322 nan 8.360 nan 0.000 0.414 16 V N 2.004 121.948 119.914 0.050 0.000 2.370 16 V HA 0.501 4.618 4.120 -0.005 0.000 0.283 16 V C 0.072 176.222 176.094 0.093 0.000 1.023 16 V CA -0.861 61.449 62.300 0.016 0.000 0.857 16 V CB 1.457 33.252 31.823 -0.046 0.000 0.985 16 V HN 0.697 nan 8.190 nan 0.000 0.443 17 A N 4.077 126.936 122.820 0.065 0.000 2.253 17 A HA 0.840 5.157 4.320 -0.005 0.000 0.316 17 A C 0.539 178.140 177.584 0.029 0.000 1.327 17 A CA 0.222 52.303 52.037 0.073 0.000 0.917 17 A CB 0.190 19.205 19.000 0.026 0.000 1.162 17 A HN 1.877 nan 8.150 nan 0.000 0.535 18 G N 0.916 109.741 108.800 0.041 0.000 3.326 18 G HA2 0.378 4.335 3.960 -0.005 0.000 0.681 18 G HA3 0.378 4.335 3.960 -0.005 0.000 0.681 18 G C 0.164 175.069 174.900 0.009 0.000 1.255 18 G CA -0.219 44.888 45.100 0.013 0.000 0.976 18 G HN 1.561 nan 8.290 nan 0.000 0.563 19 G N 0.543 109.354 108.800 0.019 0.000 3.702 19 G HA2 0.646 4.603 3.960 -0.005 0.000 0.288 19 G HA3 0.646 4.603 3.960 -0.005 0.000 0.288 19 G C 0.882 175.809 174.900 0.045 0.000 1.193 19 G CA 0.944 46.062 45.100 0.030 0.000 0.952 19 G HN 1.228 nan 8.290 nan 0.000 0.544 20 G N -0.371 108.422 108.800 -0.012 0.000 2.510 20 G HA2 0.411 4.368 3.960 -0.005 0.000 0.280 20 G HA3 0.411 4.368 3.960 -0.005 0.000 0.280 20 G C 0.680 175.556 174.900 -0.040 0.000 1.386 20 G CA -0.645 44.392 45.100 -0.105 0.000 1.047 20 G HN -0.001 nan 8.290 nan 0.000 0.527 21 F N 0.627 120.629 119.950 0.088 0.000 2.126 21 F HA -0.047 4.477 4.527 -0.005 0.000 0.299 21 F C 2.980 178.796 175.800 0.027 0.000 1.096 21 F CA 1.154 59.185 58.000 0.052 0.000 1.255 21 F CB -0.949 38.090 39.000 0.065 0.000 0.997 21 F HN 0.349 nan 8.300 nan 0.000 0.479 22 A N 0.293 123.225 122.820 0.186 0.000 1.873 22 A HA 0.010 4.327 4.320 -0.005 0.000 0.215 22 A C 2.630 180.243 177.584 0.047 0.000 1.186 22 A CA 1.696 53.795 52.037 0.103 0.000 0.616 22 A CB -1.540 17.486 19.000 0.044 0.000 0.823 22 A HN 0.387 nan 8.150 nan 0.000 0.442 23 G N -0.262 108.550 108.800 0.020 0.000 2.421 23 G HA2 -0.133 3.824 3.960 -0.005 0.000 0.216 23 G HA3 -0.133 3.824 3.960 -0.005 0.000 0.216 23 G C 1.398 176.292 174.900 -0.011 0.000 1.171 23 G CA 1.030 46.124 45.100 -0.010 0.000 0.775 23 G HN 0.319 nan 8.290 nan 0.000 0.543 24 L N 0.945 122.172 121.223 0.008 0.000 2.083 24 L HA -0.049 4.288 4.340 -0.005 0.000 0.209 24 L C 3.068 179.943 176.870 0.009 0.000 1.083 24 L CA 1.858 56.692 54.840 -0.010 0.000 0.752 24 L CB -1.607 40.435 42.059 -0.027 0.000 0.899 24 L HN 0.202 nan 8.230 nan 0.000 0.433 25 T N 0.262 114.845 114.554 0.049 0.000 2.708 25 T HA -0.152 4.195 4.350 -0.005 0.000 0.266 25 T C 1.979 176.706 174.700 0.045 0.000 1.037 25 T CA 1.486 63.627 62.100 0.070 0.000 1.146 25 T CB -0.120 68.815 68.868 0.110 0.000 0.865 25 T HN 0.428 nan 8.240 nan 0.000 0.435 26 A N 1.381 124.199 122.820 -0.003 0.000 1.902 26 A HA 0.147 4.464 4.320 -0.005 0.000 0.217 26 A C 2.644 180.155 177.584 -0.120 0.000 1.181 26 A CA 1.904 53.890 52.037 -0.085 0.000 0.623 26 A CB -1.156 17.768 19.000 -0.126 0.000 0.818 26 A HN 0.506 nan 8.150 nan 0.000 0.443 27 A N 0.044 122.811 122.820 -0.087 0.000 1.883 27 A HA -0.125 4.192 4.320 -0.005 0.000 0.217 27 A C 2.142 179.690 177.584 -0.060 0.000 1.186 27 A CA 1.657 53.642 52.037 -0.087 0.000 0.624 27 A CB -0.657 18.304 19.000 -0.065 0.000 0.822 27 A HN 0.509 nan 8.150 nan 0.000 0.444 28 I N -0.368 120.186 120.570 -0.027 0.000 2.252 28 I HA -0.261 3.906 4.170 -0.005 0.000 0.245 28 I C 2.984 179.110 176.117 0.015 0.000 1.102 28 I CA 1.019 62.319 61.300 0.001 0.000 1.385 28 I CB -0.403 37.609 38.000 0.019 0.000 1.064 28 I HN 0.363 nan 8.210 nan 0.000 0.414 29 A N 1.046 123.874 122.820 0.013 0.000 1.902 29 A HA -0.162 4.155 4.320 -0.005 0.000 0.217 29 A C 2.303 179.829 177.584 -0.097 0.000 1.181 29 A CA 1.483 53.509 52.037 -0.018 0.000 0.623 29 A CB -0.822 18.129 19.000 -0.080 0.000 0.818 29 A HN 0.373 nan 8.150 nan 0.000 0.443 30 L N -1.100 120.022 121.223 -0.169 0.000 2.027 30 L HA -0.161 4.176 4.340 -0.005 0.000 0.206 30 L C 2.593 179.490 176.870 0.046 0.000 1.074 30 L CA 1.725 56.420 54.840 -0.241 0.000 0.745 30 L CB -0.398 41.340 42.059 -0.534 0.000 0.898 30 L HN 0.300 nan 8.230 nan 0.000 0.433 31 K N 0.460 120.879 120.400 0.032 0.000 2.063 31 K HA -0.220 4.097 4.320 -0.005 0.000 0.208 31 K C 2.112 178.764 176.600 0.087 0.000 1.048 31 K CA 1.599 57.935 56.287 0.081 0.000 0.928 31 K CB -0.204 32.318 32.500 0.036 0.000 0.713 31 K HN 0.258 nan 8.250 nan 0.000 0.442 32 Q N -0.241 119.598 119.800 0.064 0.000 2.234 32 Q HA -0.079 4.258 4.340 -0.005 0.000 0.206 32 Q C 0.763 176.810 176.000 0.078 0.000 0.980 32 Q CA 1.112 56.954 55.803 0.065 0.000 0.869 32 Q CB -0.047 28.732 28.738 0.068 0.000 0.912 32 Q HN 0.326 nan 8.270 nan 0.000 0.436 33 N N -0.959 117.812 118.700 0.119 0.000 2.314 33 N HA 0.063 4.800 4.740 -0.005 0.000 0.200 33 N C 0.462 176.063 175.510 0.151 0.000 1.135 33 N CA 0.839 53.976 53.050 0.145 0.000 0.835 33 N CB 1.232 39.837 38.487 0.196 0.000 0.989 33 N HN 0.363 nan 8.380 nan 0.000 0.478 34 G N -0.190 108.689 108.800 0.131 0.000 2.157 34 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.239 34 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.239 34 G C -0.375 174.555 174.900 0.050 0.000 0.982 34 G CA -0.403 44.730 45.100 0.055 0.000 0.650 34 G HN 0.230 nan 8.290 nan 0.000 0.527 35 W N 1.011 122.293 121.300 -0.031 0.000 2.237 35 W HA 0.602 5.259 4.660 -0.004 0.000 0.335 35 W C 0.162 176.665 176.519 -0.027 0.000 1.230 35 W CA -0.372 56.955 57.345 -0.031 0.000 1.253 35 W CB 0.568 30.005 29.460 -0.040 0.000 1.129 35 W HN -0.040 nan 8.180 nan 0.000 0.590 36 D N 1.272 121.801 120.400 0.214 0.000 2.249 36 D HA 0.390 5.027 4.640 -0.005 0.000 0.246 36 D C -0.814 175.577 176.300 0.153 0.000 1.114 36 D CA -0.039 54.036 54.000 0.124 0.000 0.854 36 D CB 1.270 42.114 40.800 0.072 0.000 1.132 36 D HN -0.070 nan 8.370 nan 0.000 0.461 37 V N 3.392 123.357 119.914 0.086 0.000 2.709 37 V HA 0.487 4.604 4.120 -0.005 0.000 0.308 37 V C 0.027 176.113 176.094 -0.013 0.000 1.062 37 V CA -0.904 61.420 62.300 0.041 0.000 0.901 37 V CB 2.535 34.362 31.823 0.007 0.000 1.003 37 V HN 0.345 nan 8.190 nan 0.000 0.425 38 R N 3.399 123.874 120.500 -0.041 0.000 2.561 38 R HA 0.668 5.005 4.340 -0.005 0.000 0.297 38 R C -1.785 174.393 176.300 -0.205 0.000 0.969 38 R CA -0.651 55.369 56.100 -0.133 0.000 0.879 38 R CB 2.062 32.273 30.300 -0.147 0.000 1.178 38 R HN 0.747 nan 8.270 nan 0.000 0.445 39 L N 4.221 125.293 121.223 -0.251 0.000 2.322 39 L HA 0.487 4.824 4.340 -0.005 0.000 0.281 39 L C -0.972 175.707 176.870 -0.319 0.000 1.014 39 L CA -0.697 54.022 54.840 -0.202 0.000 0.815 39 L CB 1.343 43.340 42.059 -0.104 0.000 1.247 39 L HN 0.669 nan 8.230 nan 0.000 0.421 40 H N 3.447 122.510 119.070 -0.012 0.000 2.476 40 H HA 0.344 4.897 4.556 -0.005 0.000 0.328 40 H C -1.119 174.206 175.328 -0.005 0.000 1.073 40 H CA -0.620 55.424 56.048 -0.006 0.000 1.229 40 H CB 2.028 31.787 29.762 -0.006 0.000 1.432 40 H HN 0.467 nan 8.280 nan 0.000 0.477 41 E N 2.944 123.201 120.200 0.094 0.000 2.191 41 E HA 0.133 4.480 4.350 -0.005 0.000 0.263 41 E C 0.759 177.395 176.600 0.060 0.000 0.881 41 E CA -0.817 55.621 56.400 0.063 0.000 0.757 41 E CB 1.044 30.772 29.700 0.046 0.000 1.147 41 E HN 0.661 nan 8.360 nan 0.000 0.414 42 K N 2.320 122.747 120.400 0.044 0.000 2.211 42 K HA 0.019 4.336 4.320 -0.005 0.000 0.203 42 K C 0.916 177.532 176.600 0.026 0.000 1.050 42 K CA 0.478 56.783 56.287 0.030 0.000 0.945 42 K CB 0.010 32.516 32.500 0.010 0.000 0.732 42 K HN 0.267 nan 8.250 nan 0.000 0.451 43 S N 0.800 116.518 115.700 0.031 0.000 2.589 43 S HA 0.008 4.476 4.470 -0.005 0.000 0.265 43 S C 1.061 175.682 174.600 0.035 0.000 1.342 43 S CA -0.150 58.072 58.200 0.037 0.000 1.005 43 S CB 1.028 64.266 63.200 0.063 0.000 0.909 43 S HN 0.494 nan 8.310 nan 0.000 0.555 44 S N 1.047 116.766 115.700 0.032 0.000 2.527 44 S HA 0.116 4.584 4.470 -0.005 0.000 0.222 44 S C 0.245 174.858 174.600 0.023 0.000 0.985 44 S CA 0.202 58.417 58.200 0.024 0.000 0.921 44 S CB -0.564 62.647 63.200 0.019 0.000 0.772 44 S HN 0.833 nan 8.310 nan 0.000 0.529 45 E N 0.261 120.478 120.200 0.027 0.000 2.383 45 E HA 0.546 4.893 4.350 -0.005 0.000 0.275 45 E C -1.421 175.194 176.600 0.025 0.000 0.918 45 E CA -1.148 55.263 56.400 0.019 0.000 0.764 45 E CB 1.021 30.722 29.700 0.002 0.000 1.252 45 E HN 0.122 nan 8.360 nan 0.000 0.449 46 L N 2.774 124.021 121.223 0.039 0.000 2.313 46 L HA 0.505 4.842 4.340 -0.005 0.000 0.282 46 L C 0.221 177.097 176.870 0.010 0.000 1.092 46 L CA -0.063 54.841 54.840 0.107 0.000 0.831 46 L CB 0.039 42.202 42.059 0.173 0.000 1.159 46 L HN 0.654 nan 8.230 nan 0.000 0.442 47 R N 2.981 123.323 120.500 -0.264 0.000 2.728 47 R HA 0.870 5.207 4.340 -0.005 0.000 0.274 47 R C -1.877 173.839 176.300 -0.973 0.000 1.032 47 R CA -0.967 54.707 56.100 -0.710 0.000 0.866 47 R CB 1.461 31.454 30.300 -0.512 0.000 1.263 47 R HN 0.438 nan 8.270 nan 0.000 0.475 48 A N 1.496 123.709 122.820 -1.011 0.000 2.365 48 A HA 0.838 5.155 4.320 -0.005 0.000 0.318 48 A C -1.405 175.810 177.584 -0.614 0.000 1.091 48 A CA -0.706 50.931 52.037 -0.667 0.000 0.763 48 A CB 0.833 19.533 19.000 -0.500 0.000 1.248 48 A HN 0.440 nan 8.150 nan 0.000 0.442 49 F N 0.046 119.877 119.950 -0.198 0.000 2.575 49 F HA 0.714 5.238 4.527 -0.005 0.000 0.330 49 F C 1.224 176.980 175.800 -0.072 0.000 1.056 49 F CA 0.201 58.132 58.000 -0.115 0.000 0.964 49 F CB 2.329 41.271 39.000 -0.098 0.000 1.258 49 F HN 0.999 nan 8.300 nan 0.000 0.484 50 G N -0.274 108.604 108.800 0.129 0.000 2.227 50 G HA2 0.290 4.247 3.960 -0.005 0.000 0.168 50 G HA3 0.290 4.247 3.960 -0.005 0.000 0.168 50 G C 0.630 175.513 174.900 -0.029 0.000 1.006 50 G CA 0.316 45.458 45.100 0.071 0.000 0.684 50 G HN 1.748 nan 8.290 nan 0.000 0.489 51 A N -1.697 121.080 122.820 -0.072 0.000 1.619 51 A HA 0.264 4.581 4.320 -0.005 0.000 0.328 51 A C 2.197 179.546 177.584 -0.390 0.000 1.894 51 A CA 2.611 54.548 52.037 -0.166 0.000 1.077 51 A CB -1.489 17.477 19.000 -0.055 0.000 1.467 51 A HN 2.500 nan 8.150 nan 0.000 0.713 52 G N -1.413 106.816 108.800 -0.952 0.000 2.816 52 G HA2 0.743 4.700 3.960 -0.005 0.000 0.288 52 G HA3 0.743 4.700 3.960 -0.005 0.000 0.288 52 G C -0.735 173.723 174.900 -0.737 0.000 1.334 52 G CA 0.118 44.524 45.100 -1.156 0.000 0.978 52 G HN 1.768 nan 8.290 nan 0.000 0.493 53 I N -1.180 119.190 120.570 -0.334 0.000 2.785 53 I HA 0.427 4.594 4.170 -0.005 0.000 0.293 53 I C -1.746 174.430 176.117 0.098 0.000 1.446 53 I CA -0.990 60.321 61.300 0.017 0.000 1.028 53 I CB 2.011 40.007 38.000 -0.007 0.000 1.349 53 I HN 0.563 nan 8.210 nan 0.000 0.438 54 Y N 6.375 126.720 120.300 0.076 0.000 2.323 54 Y HA 0.612 5.158 4.550 -0.005 0.000 0.331 54 Y C -0.586 175.295 175.900 -0.032 0.000 1.092 54 Y CA -0.721 57.392 58.100 0.021 0.000 1.150 54 Y CB 1.665 40.193 38.460 0.112 0.000 1.200 54 Y HN 0.323 nan 8.280 nan 0.000 0.472 55 L N 2.830 124.023 121.223 -0.051 0.000 2.381 55 L HA 0.510 4.847 4.340 -0.005 0.000 0.268 55 L C -1.368 175.418 176.870 -0.142 0.000 0.997 55 L CA -1.044 53.787 54.840 -0.015 0.000 0.818 55 L CB 1.273 43.294 42.059 -0.062 0.000 1.310 55 L HN 0.621 nan 8.230 nan 0.000 0.416 56 W N 0.495 121.854 121.300 0.098 0.000 3.075 56 W HA 0.377 5.033 4.660 -0.006 0.000 0.334 56 W C 1.546 178.110 176.519 0.075 0.000 1.288 56 W CA -0.256 57.152 57.345 0.105 0.000 1.095 56 W CB 0.120 29.606 29.460 0.044 0.000 1.564 56 W HN 0.743 nan 8.180 nan 0.000 0.629 57 H N 1.421 120.655 119.070 0.273 0.000 2.292 57 H HA -0.321 4.232 4.556 -0.005 0.000 0.292 57 H C 1.951 177.354 175.328 0.124 0.000 1.100 57 H CA 3.105 59.238 56.048 0.142 0.000 1.238 57 H CB -0.162 29.681 29.762 0.135 0.000 1.355 57 H HN 0.404 nan 8.280 nan 0.000 0.484 58 N N 0.023 118.750 118.700 0.044 0.000 2.069 58 N HA -0.114 4.623 4.740 -0.005 0.000 0.191 58 N C 2.304 177.774 175.510 -0.066 0.000 1.031 58 N CA 1.776 54.797 53.050 -0.048 0.000 0.852 58 N CB -1.420 37.157 38.487 0.150 0.000 1.018 58 N HN 0.532 nan 8.380 nan 0.000 0.423 59 G N 0.847 109.666 108.800 0.031 0.000 2.421 59 G HA2 -0.001 3.956 3.960 -0.005 0.000 0.217 59 G HA3 -0.001 3.956 3.960 -0.005 0.000 0.217 59 G C 1.804 176.657 174.900 -0.079 0.000 1.143 59 G CA 0.256 45.354 45.100 -0.003 0.000 0.784 59 G HN 0.294 nan 8.290 nan 0.000 0.541 60 L N -0.220 120.955 121.223 -0.082 0.000 2.201 60 L HA 0.045 4.382 4.340 -0.005 0.000 0.212 60 L C 3.083 179.855 176.870 -0.163 0.000 1.105 60 L CA 0.497 55.273 54.840 -0.107 0.000 0.775 60 L CB -0.230 41.787 42.059 -0.069 0.000 0.913 60 L HN 0.100 nan 8.230 nan 0.000 0.440 61 R N -0.421 119.934 120.500 -0.243 0.000 2.090 61 R HA -0.061 4.276 4.340 -0.005 0.000 0.228 61 R C 2.254 178.347 176.300 -0.346 0.000 1.110 61 R CA 0.940 56.865 56.100 -0.291 0.000 0.973 61 R CB -0.420 29.643 30.300 -0.394 0.000 0.869 61 R HN 0.220 nan 8.270 nan 0.000 0.440 62 V N 1.921 121.627 119.914 -0.347 0.000 2.295 62 V HA -0.239 3.878 4.120 -0.005 0.000 0.246 62 V C 2.490 178.373 176.094 -0.352 0.000 1.049 62 V CA 1.613 63.628 62.300 -0.476 0.000 1.024 62 V CB -0.476 31.197 31.823 -0.250 0.000 0.648 62 V HN 0.249 nan 8.190 nan 0.000 0.447 63 L N -0.200 120.896 121.223 -0.211 0.000 2.079 63 L HA -0.244 4.093 4.340 -0.005 0.000 0.210 63 L C 2.603 179.389 176.870 -0.139 0.000 1.081 63 L CA 2.087 56.839 54.840 -0.147 0.000 0.752 63 L CB -0.574 41.412 42.059 -0.120 0.000 0.896 63 L HN 0.454 nan 8.230 nan 0.000 0.433 64 E N 0.241 120.346 120.200 -0.158 0.000 2.072 64 E HA -0.180 4.167 4.350 -0.005 0.000 0.191 64 E C 2.142 178.667 176.600 -0.125 0.000 0.985 64 E CA 1.090 57.418 56.400 -0.119 0.000 0.801 64 E CB -0.143 29.491 29.700 -0.110 0.000 0.750 64 E HN 0.465 nan 8.360 nan 0.000 0.452 65 G N 0.490 109.147 108.800 -0.238 0.000 2.509 65 G HA2 -0.145 3.812 3.960 -0.005 0.000 0.218 65 G HA3 -0.145 3.812 3.960 -0.005 0.000 0.218 65 G C 1.361 176.252 174.900 -0.015 0.000 1.124 65 G CA 0.268 45.241 45.100 -0.212 0.000 0.776 65 G HN 0.201 nan 8.290 nan 0.000 0.547 66 L N -0.267 120.924 121.223 -0.054 0.000 2.585 66 L HA 0.296 4.633 4.340 -0.005 0.000 0.226 66 L C 1.837 178.713 176.870 0.009 0.000 1.113 66 L CA 0.341 55.202 54.840 0.035 0.000 0.876 66 L CB 0.152 42.218 42.059 0.012 0.000 1.072 66 L HN 0.278 nan 8.230 nan 0.000 0.468 67 G N 0.819 109.609 108.800 -0.017 0.000 2.198 67 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.257 67 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.257 67 G C 0.510 175.390 174.900 -0.033 0.000 1.042 67 G CA 0.342 45.432 45.100 -0.018 0.000 0.791 67 G HN 0.470 nan 8.290 nan 0.000 0.502 68 A N -1.217 121.573 122.820 -0.050 0.000 2.585 68 A HA 0.640 4.957 4.320 -0.005 0.000 0.266 68 A C 1.780 179.319 177.584 -0.074 0.000 1.178 68 A CA 1.096 53.095 52.037 -0.064 0.000 0.966 68 A CB 0.103 19.061 19.000 -0.070 0.000 1.170 68 A HN 1.122 nan 8.150 nan 0.000 0.558 69 L N 0.357 121.539 121.223 -0.068 0.000 2.017 69 L HA -0.128 4.209 4.340 -0.005 0.000 0.208 69 L C 1.686 178.524 176.870 -0.053 0.000 1.073 69 L CA 2.536 57.336 54.840 -0.067 0.000 0.745 69 L CB -0.431 41.590 42.059 -0.064 0.000 0.894 69 L HN 0.391 nan 8.230 nan 0.000 0.432 70 D N -0.124 120.249 120.400 -0.044 0.000 2.116 70 D HA -0.224 4.413 4.640 -0.005 0.000 0.193 70 D C 1.743 178.025 176.300 -0.031 0.000 0.998 70 D CA 1.763 55.743 54.000 -0.033 0.000 0.836 70 D CB -0.351 40.432 40.800 -0.028 0.000 0.951 70 D HN 0.450 nan 8.370 nan 0.000 0.449 71 D N 0.163 120.533 120.400 -0.051 0.000 2.218 71 D HA -0.075 4.562 4.640 -0.005 0.000 0.204 71 D C 2.226 178.480 176.300 -0.077 0.000 0.976 71 D CA 0.233 54.191 54.000 -0.070 0.000 0.853 71 D CB 0.163 40.896 40.800 -0.112 0.000 0.939 71 D HN 0.091 nan 8.370 nan 0.000 0.481 72 V N 0.698 120.574 119.914 -0.063 0.000 2.346 72 V HA -0.168 3.949 4.120 -0.005 0.000 0.244 72 V C 2.399 178.569 176.094 0.126 0.000 1.037 72 V CA 0.739 63.041 62.300 0.004 0.000 1.029 72 V CB -0.175 31.614 31.823 -0.056 0.000 0.663 72 V HN 0.112 nan 8.190 nan 0.000 0.454 73 L N -0.094 121.140 121.223 0.018 0.000 2.042 73 L HA -0.096 4.241 4.340 -0.005 0.000 0.210 73 L C 1.542 178.409 176.870 -0.005 0.000 1.076 73 L CA 1.327 56.154 54.840 -0.021 0.000 0.749 73 L CB -0.922 41.110 42.059 -0.045 0.000 0.893 73 L HN 0.397 nan 8.230 nan 0.000 0.432 74 Q N -0.006 119.814 119.800 0.034 0.000 2.281 74 Q HA 0.406 4.743 4.340 -0.005 0.000 0.267 74 Q C 0.876 176.911 176.000 0.057 0.000 1.053 74 Q CA 0.770 56.589 55.803 0.027 0.000 0.905 74 Q CB -0.009 28.747 28.738 0.029 0.000 1.195 74 Q HN 0.419 nan 8.270 nan 0.000 0.398 75 G N 2.658 111.413 108.800 -0.075 0.000 2.159 75 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.227 75 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.227 75 G C -0.034 174.573 174.900 -0.488 0.000 0.986 75 G CA 0.237 45.188 45.100 -0.249 0.000 0.651 75 G HN 1.043 nan 8.290 nan 0.000 0.523 76 S N -1.295 114.227 115.700 -0.296 0.000 2.759 76 S HA 0.835 5.302 4.470 -0.005 0.000 0.310 76 S C -0.697 173.808 174.600 -0.158 0.000 1.123 76 S CA -0.232 57.804 58.200 -0.272 0.000 0.959 76 S CB 2.541 65.627 63.200 -0.190 0.000 1.172 76 S HN 1.155 nan 8.310 nan 0.000 0.539 77 H N -1.023 117.858 119.070 -0.315 0.000 2.806 77 H HA 0.597 5.150 4.556 -0.005 0.000 0.367 77 H C -1.470 173.582 175.328 -0.460 0.000 1.136 77 H CA -0.207 55.642 56.048 -0.332 0.000 1.178 77 H CB 2.137 31.719 29.762 -0.301 0.000 1.718 77 H HN 0.656 nan 8.280 nan 0.000 0.540 78 T N 7.302 121.230 114.554 -1.043 0.000 2.864 78 T HA 0.297 4.644 4.350 -0.005 0.000 0.310 78 T C -2.619 171.348 174.700 -1.222 0.000 1.040 78 T CA -1.193 60.221 62.100 -1.144 0.000 0.977 78 T CB 1.013 69.368 68.868 -0.856 0.000 0.976 78 T HN 0.461 nan 8.240 nan 0.000 0.459 79 P HA 0.128 nan 4.420 nan 0.000 0.268 79 P C -1.861 175.314 177.300 -0.209 0.000 1.208 79 P CA -1.117 61.741 63.100 -0.405 0.000 0.777 79 P CB 0.314 31.985 31.700 -0.049 0.000 0.875 80 P HA -0.073 nan 4.420 nan 0.000 0.218 80 P C 0.305 177.661 177.300 0.092 0.000 1.149 80 P CA 1.570 64.668 63.100 -0.004 0.000 0.817 80 P CB 0.300 32.004 31.700 0.007 0.000 0.785 81 T N -3.523 111.135 114.554 0.173 0.000 2.802 81 T HA 0.360 4.707 4.350 -0.005 0.000 0.311 81 T C -2.263 172.635 174.700 0.329 0.000 1.405 81 T CA -0.649 61.576 62.100 0.208 0.000 1.016 81 T CB 0.456 69.372 68.868 0.081 0.000 1.352 81 T HN -0.304 nan 8.240 nan 0.000 0.498 82 Y N 2.532 122.872 120.300 0.067 0.000 2.491 82 Y HA 0.604 5.151 4.550 -0.005 0.000 0.334 82 Y C 0.025 175.970 175.900 0.075 0.000 0.969 82 Y CA -0.904 57.257 58.100 0.101 0.000 1.241 82 Y CB 0.693 39.092 38.460 -0.102 0.000 1.105 82 Y HN 0.721 nan 8.280 nan 0.000 0.503 83 E N 3.480 123.804 120.200 0.206 0.000 2.214 83 E HA 0.542 4.889 4.350 -0.005 0.000 0.274 83 E C -1.126 175.600 176.600 0.209 0.000 0.977 83 E CA -0.608 55.911 56.400 0.197 0.000 0.827 83 E CB 1.207 30.969 29.700 0.104 0.000 1.130 83 E HN 0.583 nan 8.360 nan 0.000 0.394 84 T N 3.367 118.103 114.554 0.303 0.000 2.841 84 T HA 0.409 4.756 4.350 -0.005 0.000 0.283 84 T C -1.251 173.737 174.700 0.480 0.000 1.000 84 T CA -0.657 61.648 62.100 0.342 0.000 0.977 84 T CB 0.459 69.529 68.868 0.338 0.000 0.979 84 T HN 0.381 nan 8.240 nan 0.000 0.446 88 N N 0.421 119.253 118.700 0.220 0.000 2.909 88 N HA -0.172 4.565 4.740 -0.005 0.000 0.242 88 N C -0.025 175.202 175.510 -0.471 0.000 0.975 88 N CA 0.892 53.880 53.050 -0.104 0.000 0.921 88 N CB -0.323 38.138 38.487 -0.042 0.000 1.112 88 N HN 0.343 nan 8.380 nan 0.000 0.581 89 K N 1.755 122.025 120.400 -0.218 0.000 2.240 89 K HA 0.278 4.595 4.320 -0.005 0.000 0.271 89 K C -0.412 176.055 176.600 -0.222 0.000 1.018 89 K CA -0.119 56.021 56.287 -0.244 0.000 0.874 89 K CB 1.272 33.733 32.500 -0.064 0.000 1.098 89 K HN 0.045 nan 8.250 nan 0.000 0.458 90 S N 3.227 118.728 115.700 -0.330 0.000 2.481 90 S HA 0.058 4.525 4.470 -0.005 0.000 0.282 90 S C 1.114 175.750 174.600 0.060 0.000 1.243 90 S CA -0.373 57.807 58.200 -0.034 0.000 1.078 90 S CB -0.118 63.071 63.200 -0.018 0.000 0.916 90 S HN 0.415 nan 8.310 nan 0.000 0.495 91 V N 2.581 122.581 119.914 0.142 0.000 3.660 91 V HA 0.450 4.567 4.120 -0.005 0.000 0.276 91 V C 0.287 176.438 176.094 0.094 0.000 1.317 91 V CA 0.474 62.828 62.300 0.091 0.000 1.097 91 V CB -0.831 31.037 31.823 0.075 0.000 0.863 91 V HN 0.881 nan 8.190 nan 0.000 0.438 92 S N -0.715 115.068 115.700 0.138 0.000 2.586 92 S HA 0.584 5.051 4.470 -0.005 0.000 0.277 92 S C -1.396 173.292 174.600 0.147 0.000 1.131 92 S CA -0.915 57.357 58.200 0.119 0.000 0.848 92 S CB 1.667 64.934 63.200 0.111 0.000 1.091 92 S HN 0.353 nan 8.310 nan 0.000 0.453 93 K N 1.615 122.072 120.400 0.096 0.000 2.637 93 K HA 0.430 4.747 4.320 -0.005 0.000 0.248 93 K C -1.292 175.306 176.600 -0.003 0.000 0.971 93 K CA -0.461 55.871 56.287 0.075 0.000 0.858 93 K CB 1.900 34.433 32.500 0.056 0.000 1.170 93 K HN 0.816 nan 8.250 nan 0.000 0.443 94 E N 1.021 121.170 120.200 -0.085 0.000 2.238 94 E HA 0.308 4.655 4.350 -0.005 0.000 0.267 94 E C -0.178 175.991 176.600 -0.718 0.000 0.887 94 E CA -0.923 55.292 56.400 -0.308 0.000 0.769 94 E CB 1.797 31.351 29.700 -0.244 0.000 1.187 94 E HN 0.496 nan 8.360 nan 0.000 0.416 95 T N -1.203 112.972 114.554 -0.633 0.000 3.084 95 T HA 0.173 4.520 4.350 -0.005 0.000 0.270 95 T C 0.154 174.582 174.700 -0.452 0.000 1.008 95 T CA -0.390 61.366 62.100 -0.573 0.000 0.900 95 T CB -0.635 68.152 68.868 -0.136 0.000 1.084 95 T HN 0.480 nan 8.240 nan 0.000 0.538 96 F N 1.476 121.407 119.950 -0.031 0.000 3.093 96 F HA -0.232 4.292 4.527 -0.005 0.000 0.287 96 F C 0.384 176.206 175.800 0.036 0.000 0.882 96 F CA 0.047 58.032 58.000 -0.024 0.000 1.063 96 F CB -3.342 35.601 39.000 -0.095 0.000 1.097 96 F HN 0.430 nan 8.300 nan 0.000 0.604 97 N N -1.091 117.699 118.700 0.151 0.000 2.714 97 N HA -0.006 4.731 4.740 -0.005 0.000 0.252 97 N C 1.146 176.789 175.510 0.222 0.000 1.014 97 N CA 1.449 54.600 53.050 0.169 0.000 0.735 97 N CB -1.158 37.440 38.487 0.184 0.000 0.924 97 N HN 1.330 nan 8.380 nan 0.000 0.540 98 G N -1.729 107.150 108.800 0.131 0.000 2.205 98 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.261 98 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.261 98 G C 0.136 174.748 174.900 -0.479 0.000 0.980 98 G CA 0.118 45.208 45.100 -0.016 0.000 0.632 98 G HN 0.509 nan 8.290 nan 0.000 0.533 99 L N 2.304 123.394 121.223 -0.223 0.000 2.615 99 L HA 0.318 4.655 4.340 -0.005 0.000 0.271 99 L C -1.652 175.101 176.870 -0.194 0.000 1.183 99 L CA -0.605 53.992 54.840 -0.405 0.000 0.933 99 L CB -0.026 42.045 42.059 0.021 0.000 1.199 99 L HN -0.011 nan 8.230 nan 0.000 0.487 100 P HA 0.109 nan 4.420 nan 0.000 0.268 100 P C -1.012 176.421 177.300 0.222 0.000 1.204 100 P CA 0.215 63.277 63.100 -0.062 0.000 0.768 100 P CB 0.383 32.022 31.700 -0.103 0.000 0.842 101 W N 1.762 122.953 121.300 -0.182 0.000 3.066 101 W HA 0.751 5.408 4.660 -0.006 0.000 0.330 101 W C -1.706 174.623 176.519 -0.317 0.000 1.253 101 W CA -0.978 56.171 57.345 -0.328 0.000 1.187 101 W CB 0.971 30.060 29.460 -0.618 0.000 1.434 101 W HN 0.219 nan 8.180 nan 0.000 0.572 102 R N 1.081 121.380 120.500 -0.334 0.000 2.643 102 R HA 0.704 5.041 4.340 -0.005 0.000 0.269 102 R C -1.204 174.846 176.300 -0.416 0.000 1.037 102 R CA -0.395 55.439 56.100 -0.444 0.000 0.894 102 R CB 1.920 32.046 30.300 -0.290 0.000 1.238 102 R HN 0.559 nan 8.270 nan 0.000 0.459 106 R N 0.680 121.154 120.500 -0.043 0.000 2.148 106 R HA -0.010 4.327 4.340 -0.005 0.000 0.227 106 R C 2.264 178.668 176.300 0.173 0.000 1.103 106 R CA 1.579 57.758 56.100 0.133 0.000 0.983 106 R CB -0.493 29.904 30.300 0.161 0.000 0.874 106 R HN 0.687 nan 8.270 nan 0.000 0.451 107 S N 0.025 115.754 115.700 0.049 0.000 2.383 107 S HA -0.157 4.310 4.470 -0.005 0.000 0.227 107 S C 1.673 176.334 174.600 0.102 0.000 1.026 107 S CA 1.205 59.431 58.200 0.044 0.000 0.981 107 S CB -0.317 62.865 63.200 -0.030 0.000 0.818 107 S HN 0.468 nan 8.310 nan 0.000 0.472 108 H N 1.170 120.235 119.070 -0.008 0.000 2.353 108 H HA 0.024 4.576 4.556 -0.005 0.000 0.300 108 H C 1.975 177.297 175.328 -0.011 0.000 1.090 108 H CA 1.461 57.494 56.048 -0.026 0.000 1.327 108 H CB -0.362 29.360 29.762 -0.068 0.000 1.383 108 H HN 0.255 nan 8.280 nan 0.000 0.508 109 L N -0.341 120.898 121.223 0.026 0.000 2.072 109 L HA -0.120 4.217 4.340 -0.005 0.000 0.205 109 L C 2.376 179.277 176.870 0.052 0.000 1.079 109 L CA 1.911 56.709 54.840 -0.070 0.000 0.752 109 L CB -1.010 40.910 42.059 -0.233 0.000 0.906 109 L HN 0.442 nan 8.230 nan 0.000 0.436 110 H N -0.427 118.751 119.070 0.180 0.000 2.321 110 H HA -0.159 4.394 4.556 -0.004 0.000 0.300 110 H C 1.522 176.874 175.328 0.041 0.000 1.087 110 H CA 1.997 58.179 56.048 0.223 0.000 1.319 110 H CB 0.191 30.045 29.762 0.154 0.000 1.379 110 H HN 0.410 nan 8.280 nan 0.000 0.501 111 D N 0.426 120.856 120.400 0.051 0.000 2.117 111 D HA -0.102 4.535 4.640 -0.005 0.000 0.197 111 D C 2.249 178.478 176.300 -0.118 0.000 0.987 111 D CA 1.103 55.076 54.000 -0.045 0.000 0.829 111 D CB -0.454 40.313 40.800 -0.055 0.000 0.961 111 D HN 0.448 nan 8.370 nan 0.000 0.460 112 A N 0.774 123.495 122.820 -0.165 0.000 1.908 112 A HA -0.160 4.157 4.320 -0.005 0.000 0.218 112 A C 2.105 179.617 177.584 -0.121 0.000 1.181 112 A CA 1.035 52.972 52.037 -0.167 0.000 0.627 112 A CB -0.552 18.324 19.000 -0.208 0.000 0.818 112 A HN 0.126 nan 8.150 nan 0.000 0.445 113 L N -0.558 120.594 121.223 -0.118 0.000 2.056 113 L HA -0.082 4.255 4.340 -0.005 0.000 0.207 113 L C 2.596 179.387 176.870 -0.131 0.000 1.078 113 L CA 1.269 56.046 54.840 -0.105 0.000 0.749 113 L CB -1.016 40.997 42.059 -0.077 0.000 0.901 113 L HN 0.209 nan 8.230 nan 0.000 0.433 114 V N -0.035 119.766 119.914 -0.188 0.000 2.427 114 V HA -0.218 3.899 4.120 -0.005 0.000 0.248 114 V C 2.282 178.320 176.094 -0.094 0.000 1.051 114 V CA 1.302 63.506 62.300 -0.160 0.000 1.048 114 V CB -0.564 31.153 31.823 -0.176 0.000 0.666 114 V HN 0.475 nan 8.190 nan 0.000 0.456 115 N N 0.398 119.048 118.700 -0.084 0.000 2.142 115 N HA -0.174 4.563 4.740 -0.005 0.000 0.186 115 N C 1.994 177.472 175.510 -0.054 0.000 1.023 115 N CA 1.283 54.296 53.050 -0.062 0.000 0.852 115 N CB -0.419 38.030 38.487 -0.063 0.000 0.998 115 N HN 0.316 nan 8.380 nan 0.000 0.424 116 R N 1.447 121.911 120.500 -0.059 0.000 2.081 116 R HA 0.075 4.412 4.340 -0.005 0.000 0.235 116 R C 1.937 178.216 176.300 -0.036 0.000 1.131 116 R CA 1.537 57.611 56.100 -0.044 0.000 0.960 116 R CB -0.872 29.402 30.300 -0.044 0.000 0.856 116 R HN 0.179 nan 8.270 nan 0.000 0.436 117 A N 0.456 123.248 122.820 -0.046 0.000 1.902 117 A HA -0.133 4.184 4.320 -0.005 0.000 0.217 117 A C 2.222 179.785 177.584 -0.034 0.000 1.181 117 A CA 1.608 53.621 52.037 -0.040 0.000 0.623 117 A CB -0.438 18.529 19.000 -0.055 0.000 0.818 117 A HN 0.378 nan 8.150 nan 0.000 0.443 118 R N -0.655 119.822 120.500 -0.038 0.000 2.092 118 R HA -0.027 4.310 4.340 -0.005 0.000 0.231 118 R C 2.416 178.702 176.300 -0.023 0.000 1.119 118 R CA 1.108 57.190 56.100 -0.031 0.000 0.970 118 R CB -0.410 29.871 30.300 -0.032 0.000 0.864 118 R HN 0.503 nan 8.270 nan 0.000 0.440 119 A N 0.586 123.392 122.820 -0.023 0.000 2.019 119 A HA -0.104 4.213 4.320 -0.005 0.000 0.219 119 A C 1.771 179.348 177.584 -0.011 0.000 1.164 119 A CA 1.140 53.167 52.037 -0.017 0.000 0.644 119 A CB -0.118 18.870 19.000 -0.019 0.000 0.805 119 A HN 0.103 nan 8.150 nan 0.000 0.449 120 L N -1.477 119.740 121.223 -0.010 0.000 2.509 120 L HA 0.252 4.589 4.340 -0.005 0.000 0.222 120 L C 1.682 178.552 176.870 -0.000 0.000 1.123 120 L CA 1.165 56.004 54.840 -0.001 0.000 0.856 120 L CB -0.394 41.667 42.059 0.003 0.000 0.985 120 L HN 0.614 nan 8.230 nan 0.000 0.456 121 G N -0.888 107.908 108.800 -0.007 0.000 2.130 121 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.216 121 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.216 121 G C 0.200 175.095 174.900 -0.008 0.000 0.999 121 G CA 0.017 45.114 45.100 -0.006 0.000 0.686 121 G HN 0.069 nan 8.290 nan 0.000 0.515 122 V N 1.007 120.912 119.914 -0.016 0.000 2.637 122 V HA 0.337 4.454 4.120 -0.005 0.000 0.296 122 V C 0.673 176.745 176.094 -0.037 0.000 1.046 122 V CA 0.250 62.535 62.300 -0.024 0.000 1.066 122 V CB 1.585 33.387 31.823 -0.034 0.000 0.968 122 V HN 0.419 nan 8.190 nan 0.000 0.483 123 D N 5.046 125.418 120.400 -0.046 0.000 2.339 123 D HA 0.294 4.931 4.640 -0.005 0.000 0.241 123 D C -0.325 175.916 176.300 -0.097 0.000 1.183 123 D CA -0.082 53.882 54.000 -0.060 0.000 0.859 123 D CB 0.403 41.170 40.800 -0.055 0.000 1.067 123 D HN 0.394 nan 8.370 nan 0.000 0.484 124 I N 2.903 123.425 120.570 -0.080 0.000 2.321 124 I HA 0.194 4.361 4.170 -0.005 0.000 0.291 124 I C 0.000 176.069 176.117 -0.080 0.000 0.998 124 I CA -0.600 60.646 61.300 -0.089 0.000 1.227 124 I CB 1.515 39.481 38.000 -0.057 0.000 1.368 124 I HN 0.194 nan 8.210 nan 0.000 0.466 125 S N 5.811 121.444 115.700 -0.111 0.000 2.456 125 S HA 0.479 4.946 4.470 -0.005 0.000 0.316 125 S C -0.040 174.563 174.600 0.004 0.000 1.089 125 S CA -0.728 57.441 58.200 -0.050 0.000 1.101 125 S CB 1.606 64.777 63.200 -0.049 0.000 0.995 125 S HN 0.436 nan 8.310 nan 0.000 0.468 126 V N 1.342 121.266 119.914 0.017 0.000 3.134 126 V HA 0.576 4.693 4.120 -0.005 0.000 0.313 126 V C 0.488 176.606 176.094 0.040 0.000 1.069 126 V CA -0.981 61.337 62.300 0.030 0.000 1.048 126 V CB 0.351 32.187 31.823 0.021 0.000 1.119 126 V HN 0.923 nan 8.190 nan 0.000 0.461 127 N N -0.253 118.470 118.700 0.038 0.000 2.714 127 N HA -0.186 4.551 4.740 -0.005 0.000 0.250 127 N C 0.200 175.737 175.510 0.046 0.000 1.117 127 N CA 1.387 54.457 53.050 0.034 0.000 0.719 127 N CB -1.158 37.344 38.487 0.026 0.000 1.081 127 N HN 0.948 nan 8.380 nan 0.000 0.557 128 S N 0.285 116.028 115.700 0.072 0.000 2.601 128 S HA 0.279 4.746 4.470 -0.005 0.000 0.312 128 S C -0.424 174.217 174.600 0.068 0.000 1.107 128 S CA -0.643 57.620 58.200 0.104 0.000 1.129 128 S CB 1.065 64.423 63.200 0.263 0.000 0.982 128 S HN 0.255 nan 8.310 nan 0.000 0.469 129 E N 3.997 124.202 120.200 0.008 0.000 2.133 129 E HA 0.635 4.982 4.350 -0.005 0.000 0.274 129 E C -0.505 176.058 176.600 -0.062 0.000 0.930 129 E CA -0.794 55.597 56.400 -0.015 0.000 0.770 129 E CB 1.268 30.961 29.700 -0.011 0.000 1.104 129 E HN 0.647 nan 8.360 nan 0.000 0.403 130 A N 3.979 126.755 122.820 -0.073 0.000 2.362 130 A HA 0.298 4.615 4.320 -0.005 0.000 0.276 130 A C 0.409 177.961 177.584 -0.052 0.000 1.153 130 A CA -0.508 51.470 52.037 -0.099 0.000 0.813 130 A CB 0.973 19.915 19.000 -0.097 0.000 1.081 130 A HN 0.577 nan 8.150 nan 0.000 0.507 131 V N 1.326 121.212 119.914 -0.047 0.000 3.661 131 V HA 0.473 4.590 4.120 -0.005 0.000 0.271 131 V C 0.843 176.929 176.094 -0.013 0.000 1.315 131 V CA 1.199 63.484 62.300 -0.025 0.000 1.072 131 V CB -0.566 31.243 31.823 -0.022 0.000 0.830 131 V HN 1.204 nan 8.190 nan 0.000 0.443 132 A N -0.112 122.698 122.820 -0.017 0.000 2.605 132 A HA 0.894 5.211 4.320 -0.005 0.000 0.294 132 A C -1.172 176.412 177.584 0.001 0.000 1.062 132 A CA 0.137 52.174 52.037 0.000 0.000 0.682 132 A CB 1.383 20.383 19.000 0.001 0.000 1.278 132 A HN 0.621 nan 8.150 nan 0.000 0.410 133 A N 0.890 123.723 122.820 0.022 0.000 2.449 133 A HA 0.751 5.068 4.320 -0.005 0.000 0.302 133 A C -1.517 176.089 177.584 0.036 0.000 1.048 133 A CA -0.369 51.685 52.037 0.029 0.000 0.708 133 A CB 1.437 20.464 19.000 0.045 0.000 1.274 133 A HN 0.771 nan 8.150 nan 0.000 0.410 134 D N 2.399 122.818 120.400 0.031 0.000 2.256 134 D HA 0.443 5.080 4.640 -0.005 0.000 0.240 134 D C -1.955 174.369 176.300 0.039 0.000 1.062 134 D CA -1.732 52.286 54.000 0.029 0.000 0.832 134 D CB 2.196 43.008 40.800 0.020 0.000 1.135 134 D HN 0.090 nan 8.370 nan 0.000 0.484 135 P HA -0.144 nan 4.420 nan 0.000 0.220 135 P C 1.351 178.678 177.300 0.045 0.000 1.144 135 P CA 0.435 63.564 63.100 0.048 0.000 0.800 135 P CB 0.430 32.151 31.700 0.034 0.000 0.772 136 V N -1.229 118.706 119.914 0.035 0.000 3.217 136 V HA 0.163 4.280 4.120 -0.005 0.000 0.264 136 V C 1.138 177.255 176.094 0.039 0.000 1.135 136 V CA 1.600 63.920 62.300 0.033 0.000 1.142 136 V CB -1.113 30.725 31.823 0.025 0.000 0.754 136 V HN 0.378 nan 8.190 nan 0.000 0.484 137 G N 0.776 109.601 108.800 0.042 0.000 2.468 137 G HA2 -0.122 3.835 3.960 -0.005 0.000 0.143 137 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.143 137 G C -0.194 174.729 174.900 0.039 0.000 1.065 137 G CA -0.229 44.900 45.100 0.047 0.000 0.776 137 G HN 0.528 nan 8.290 nan 0.000 0.486 138 R N -0.856 119.662 120.500 0.031 0.000 2.628 138 R HA 0.718 5.055 4.340 -0.005 0.000 0.288 138 R C -1.104 175.204 176.300 0.013 0.000 0.980 138 R CA -0.923 55.190 56.100 0.021 0.000 0.891 138 R CB 2.247 32.557 30.300 0.016 0.000 1.188 138 R HN 0.229 nan 8.270 nan 0.000 0.450 139 L N 1.514 122.737 121.223 -0.001 0.000 2.349 139 L HA 0.483 4.820 4.340 -0.005 0.000 0.278 139 L C -0.979 175.860 176.870 -0.053 0.000 0.996 139 L CA 0.069 54.892 54.840 -0.028 0.000 0.825 139 L CB 2.309 44.342 42.059 -0.044 0.000 1.243 139 L HN 0.554 nan 8.230 nan 0.000 0.412 140 T N 5.767 120.290 114.554 -0.052 0.000 2.795 140 T HA 0.558 4.905 4.350 -0.005 0.000 0.282 140 T C 0.047 174.697 174.700 -0.082 0.000 0.980 140 T CA -0.372 61.696 62.100 -0.054 0.000 1.012 140 T CB 0.864 69.715 68.868 -0.029 0.000 0.936 140 T HN 0.417 nan 8.240 nan 0.000 0.457 141 L N 2.381 123.550 121.223 -0.089 0.000 2.431 141 L HA 0.376 4.713 4.340 -0.005 0.000 0.260 141 L C 2.065 178.903 176.870 -0.053 0.000 1.098 141 L CA -0.858 53.924 54.840 -0.098 0.000 0.800 141 L CB 0.619 42.615 42.059 -0.105 0.000 1.210 141 L HN 0.578 nan 8.230 nan 0.000 0.465 142 Q N 0.640 120.415 119.800 -0.043 0.000 2.181 142 Q HA -0.179 4.158 4.340 -0.005 0.000 0.205 142 Q C 1.705 177.694 176.000 -0.018 0.000 0.980 142 Q CA 2.307 58.095 55.803 -0.025 0.000 0.862 142 Q CB -0.028 28.698 28.738 -0.019 0.000 0.905 142 Q HN 0.938 nan 8.270 nan 0.000 0.429 143 T N -4.172 110.372 114.554 -0.017 0.000 3.072 143 T HA 0.168 4.515 4.350 -0.005 0.000 0.266 143 T C 1.361 176.055 174.700 -0.010 0.000 1.127 143 T CA 1.163 63.257 62.100 -0.010 0.000 1.107 143 T CB 0.175 69.040 68.868 -0.005 0.000 0.910 143 T HN 0.451 nan 8.240 nan 0.000 0.513 144 G N 0.993 109.783 108.800 -0.016 0.000 2.218 144 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.216 144 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.216 144 G C -0.124 174.768 174.900 -0.013 0.000 0.994 144 G CA 0.052 45.144 45.100 -0.013 0.000 0.637 144 G HN 0.851 nan 8.290 nan 0.000 0.505 145 E N 0.926 121.117 120.200 -0.015 0.000 2.414 145 E HA 0.398 4.745 4.350 -0.005 0.000 0.263 145 E C 0.624 177.212 176.600 -0.020 0.000 1.000 145 E CA 0.117 56.511 56.400 -0.011 0.000 0.914 145 E CB 0.835 30.532 29.700 -0.006 0.000 0.948 145 E HN 0.937 nan 8.360 nan 0.000 0.444 146 V N 3.289 123.197 119.914 -0.010 0.000 2.459 146 V HA 0.566 4.683 4.120 -0.005 0.000 0.295 146 V C -0.534 175.560 176.094 0.000 0.000 1.029 146 V CA -0.845 61.449 62.300 -0.010 0.000 0.874 146 V CB 1.105 32.926 31.823 -0.003 0.000 0.985 146 V HN 0.570 nan 8.190 nan 0.000 0.438 147 L N 3.854 125.077 121.223 -0.001 0.000 2.346 147 L HA 0.677 5.015 4.340 -0.005 0.000 0.274 147 L C 0.051 176.939 176.870 0.029 0.000 1.007 147 L CA -0.495 54.359 54.840 0.023 0.000 0.818 147 L CB 2.040 44.122 42.059 0.039 0.000 1.284 147 L HN 0.703 nan 8.230 nan 0.000 0.424 148 E N 1.819 122.041 120.200 0.037 0.000 2.179 148 E HA 0.778 5.125 4.350 -0.005 0.000 0.275 148 E C -0.858 175.776 176.600 0.055 0.000 0.945 148 E CA -0.575 55.849 56.400 0.040 0.000 0.792 148 E CB 2.500 32.219 29.700 0.032 0.000 1.125 148 E HN 0.678 nan 8.360 nan 0.000 0.397 149 A N 2.114 124.972 122.820 0.064 0.000 2.588 149 A HA 0.335 4.652 4.320 -0.005 0.000 0.290 149 A C -0.508 177.137 177.584 0.102 0.000 1.136 149 A CA -0.667 51.424 52.037 0.090 0.000 0.681 149 A CB 1.216 20.276 19.000 0.101 0.000 1.282 149 A HN 0.615 nan 8.150 nan 0.000 0.421 150 D N -0.784 119.710 120.400 0.156 0.000 2.346 150 D HA 0.195 4.832 4.640 -0.005 0.000 0.206 150 D C -0.293 176.136 176.300 0.215 0.000 1.001 150 D CA 0.961 55.066 54.000 0.175 0.000 0.871 150 D CB 0.710 41.616 40.800 0.178 0.000 0.943 150 D HN 0.270 nan 8.370 nan 0.000 0.518 151 L N 0.651 121.992 121.223 0.197 0.000 2.493 151 L HA 0.416 4.753 4.340 -0.005 0.000 0.265 151 L C -1.887 174.984 176.870 0.002 0.000 0.954 151 L CA -0.517 54.362 54.840 0.065 0.000 0.844 151 L CB 2.425 44.431 42.059 -0.089 0.000 1.302 151 L HN -0.251 nan 8.230 nan 0.000 0.405 152 I N 5.381 125.943 120.570 -0.012 0.000 2.406 152 I HA 0.497 4.664 4.170 -0.005 0.000 0.290 152 I C -0.882 175.206 176.117 -0.048 0.000 0.999 152 I CA -0.961 60.332 61.300 -0.012 0.000 1.124 152 I CB 2.053 40.065 38.000 0.021 0.000 1.289 152 I HN 0.281 nan 8.210 nan 0.000 0.441 153 V N 5.144 125.016 119.914 -0.069 0.000 2.347 153 V HA 0.433 4.550 4.120 -0.005 0.000 0.280 153 V C 0.642 176.704 176.094 -0.054 0.000 1.021 153 V CA -0.538 61.705 62.300 -0.096 0.000 0.847 153 V CB 1.501 33.234 31.823 -0.151 0.000 0.990 153 V HN 0.900 nan 8.190 nan 0.000 0.444 154 G N 3.551 112.321 108.800 -0.049 0.000 2.546 154 G HA2 0.521 4.478 3.960 -0.005 0.000 0.320 154 G HA3 0.521 4.478 3.960 -0.005 0.000 0.320 154 G C 0.285 175.140 174.900 -0.075 0.000 0.984 154 G CA 0.225 45.298 45.100 -0.045 0.000 1.183 154 G HN 1.029 nan 8.290 nan 0.000 0.443 155 A N 2.978 125.762 122.820 -0.060 0.000 2.855 155 A HA 0.362 4.679 4.320 -0.005 0.000 0.301 155 A C 0.825 178.377 177.584 -0.055 0.000 1.076 155 A CA -0.394 51.602 52.037 -0.069 0.000 1.004 155 A CB 0.237 19.206 19.000 -0.052 0.000 1.152 155 A HN 0.538 nan 8.150 nan 0.000 0.531 156 D N -0.090 120.277 120.400 -0.056 0.000 2.395 156 D HA 0.361 4.998 4.640 -0.005 0.000 0.226 156 D C 0.952 177.219 176.300 -0.055 0.000 1.146 156 D CA 0.532 54.505 54.000 -0.044 0.000 0.830 156 D CB -0.424 40.358 40.800 -0.030 0.000 0.958 156 D HN 0.815 nan 8.370 nan 0.000 0.501 157 G N 0.779 109.536 108.800 -0.072 0.000 2.697 157 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.240 157 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.240 157 G C 0.127 174.988 174.900 -0.066 0.000 1.346 157 G CA 0.181 45.238 45.100 -0.071 0.000 0.887 157 G HN 0.868 nan 8.290 nan 0.000 0.569 158 V N -1.355 118.531 119.914 -0.047 0.000 2.763 158 V HA 0.520 4.637 4.120 -0.005 0.000 0.306 158 V C 1.883 177.959 176.094 -0.031 0.000 1.059 158 V CA 1.125 63.406 62.300 -0.031 0.000 1.138 158 V CB 0.575 32.394 31.823 -0.007 0.000 0.940 158 V HN 3.024 nan 8.190 nan 0.000 0.489 159 G N 2.265 111.052 108.800 -0.021 0.000 2.159 159 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.256 159 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.256 159 G C 0.532 175.422 174.900 -0.016 0.000 0.977 159 G CA 0.492 45.583 45.100 -0.016 0.000 0.652 159 G HN 1.990 nan 8.290 nan 0.000 0.531 160 S N 0.140 115.824 115.700 -0.026 0.000 3.225 160 S HA 0.029 4.496 4.470 -0.005 0.000 0.378 160 S C 1.815 176.414 174.600 -0.002 0.000 1.190 160 S CA 1.253 59.437 58.200 -0.027 0.000 1.104 160 S CB 0.188 63.358 63.200 -0.051 0.000 0.795 160 S HN 0.527 nan 8.310 nan 0.000 0.517 161 K N 3.753 124.152 120.400 -0.002 0.000 2.217 161 K HA -0.026 4.292 4.320 -0.005 0.000 0.202 161 K C 1.909 178.525 176.600 0.026 0.000 1.051 161 K CA 1.037 57.330 56.287 0.010 0.000 0.952 161 K CB -0.065 32.434 32.500 -0.001 0.000 0.736 161 K HN 0.564 nan 8.250 nan 0.000 0.453 162 V N 1.472 121.399 119.914 0.021 0.000 2.358 162 V HA -0.240 3.877 4.120 -0.005 0.000 0.246 162 V C 2.438 178.591 176.094 0.099 0.000 1.047 162 V CA 1.652 63.977 62.300 0.042 0.000 1.035 162 V CB -0.422 31.414 31.823 0.022 0.000 0.658 162 V HN 0.325 nan 8.190 nan 0.000 0.452 163 R N 0.147 120.697 120.500 0.083 0.000 2.073 163 R HA -0.180 4.157 4.340 -0.005 0.000 0.234 163 R C 1.918 178.371 176.300 0.254 0.000 1.134 163 R CA 2.098 58.293 56.100 0.159 0.000 0.952 163 R CB -0.380 29.915 30.300 -0.008 0.000 0.850 163 R HN 0.458 nan 8.270 nan 0.000 0.433 164 D N -0.010 120.473 120.400 0.139 0.000 2.310 164 D HA -0.092 4.545 4.640 -0.005 0.000 0.212 164 D C 1.743 178.100 176.300 0.094 0.000 0.965 164 D CA 1.369 55.440 54.000 0.118 0.000 0.879 164 D CB 0.079 40.920 40.800 0.069 0.000 0.921 164 D HN 0.359 nan 8.370 nan 0.000 0.510 165 S N -0.728 115.025 115.700 0.088 0.000 2.527 165 S HA 0.062 4.529 4.470 -0.005 0.000 0.222 165 S C 1.854 176.486 174.600 0.054 0.000 0.985 165 S CA 0.106 58.340 58.200 0.058 0.000 0.921 165 S CB -0.024 63.202 63.200 0.044 0.000 0.772 165 S HN 0.214 nan 8.310 nan 0.000 0.529 166 I N 0.800 121.422 120.570 0.088 0.000 3.445 166 I HA 0.316 4.484 4.170 -0.005 0.000 0.288 166 I C 1.124 177.199 176.117 -0.069 0.000 1.198 166 I CA 0.536 61.845 61.300 0.016 0.000 1.417 166 I CB 0.067 38.100 38.000 0.055 0.000 1.205 166 I HN 0.504 nan 8.210 nan 0.000 0.448 167 G N 2.103 110.918 108.800 0.026 0.000 3.269 167 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.668 167 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.668 167 G C -0.816 174.005 174.900 -0.131 0.000 1.100 167 G CA -0.754 44.346 45.100 0.002 0.000 0.940 167 G HN 0.070 nan 8.290 nan 0.000 0.438 168 F N 1.881 121.865 119.950 0.056 0.000 2.546 168 F HA 0.569 5.093 4.527 -0.005 0.000 0.320 168 F C 0.948 176.786 175.800 0.064 0.000 1.076 168 F CA -1.051 56.991 58.000 0.070 0.000 0.928 168 F CB 1.911 40.968 39.000 0.096 0.000 1.189 168 F HN 0.157 nan 8.300 nan 0.000 0.465 169 K N 2.701 123.241 120.400 0.234 0.000 2.379 169 K HA 0.119 4.436 4.320 -0.005 0.000 0.284 169 K C -0.584 176.123 176.600 0.179 0.000 1.044 169 K CA -0.130 56.250 56.287 0.156 0.000 0.974 169 K CB 1.165 33.731 32.500 0.111 0.000 0.962 169 K HN 0.668 nan 8.250 nan 0.000 0.474 170 Q N 2.961 122.846 119.800 0.143 0.000 2.323 170 Q HA 0.152 4.489 4.340 -0.005 0.000 0.271 170 Q C -1.419 174.648 176.000 0.112 0.000 1.048 170 Q CA -0.703 55.180 55.803 0.134 0.000 0.792 170 Q CB 1.626 30.442 28.738 0.129 0.000 1.280 170 Q HN 0.432 nan 8.270 nan 0.000 0.441 171 D N 3.956 124.425 120.400 0.116 0.000 2.359 171 D HA 0.258 4.895 4.640 -0.005 0.000 0.230 171 D C -0.599 175.783 176.300 0.136 0.000 1.118 171 D CA -0.039 54.029 54.000 0.114 0.000 0.844 171 D CB 1.143 42.005 40.800 0.103 0.000 1.059 171 D HN 0.388 nan 8.370 nan 0.000 0.493 172 R N 2.163 122.748 120.500 0.142 0.000 2.711 172 R HA 0.580 4.917 4.340 -0.005 0.000 0.284 172 R C -1.709 174.733 176.300 0.238 0.000 0.968 172 R CA -0.857 55.339 56.100 0.159 0.000 0.924 172 R CB 1.798 32.157 30.300 0.099 0.000 1.162 172 R HN 0.447 nan 8.270 nan 0.000 0.465 173 W N 3.895 125.213 121.300 0.030 0.000 3.256 173 W HA 0.482 5.140 4.660 -0.003 0.000 0.324 173 W C -2.046 174.459 176.519 -0.024 0.000 1.196 173 W CA -0.441 56.911 57.345 0.011 0.000 1.206 173 W CB 1.636 31.112 29.460 0.027 0.000 1.385 173 W HN 0.269 nan 8.180 nan 0.000 0.522 174 V N 4.176 123.495 119.914 -0.992 0.000 2.604 174 V HA 0.433 4.550 4.120 -0.005 0.000 0.305 174 V C -0.118 175.001 176.094 -1.625 0.000 1.043 174 V CA -0.974 60.742 62.300 -0.975 0.000 0.888 174 V CB 1.620 33.130 31.823 -0.521 0.000 0.995 174 V HN 0.502 nan 8.190 nan 0.000 0.429 175 S N 3.241 118.095 115.700 -1.410 0.000 2.481 175 S HA 0.181 4.648 4.470 -0.005 0.000 0.276 175 S C 1.242 175.514 174.600 -0.547 0.000 1.247 175 S CA -0.385 57.132 58.200 -1.139 0.000 1.053 175 S CB 0.450 62.888 63.200 -1.270 0.000 0.925 175 S HN 0.878 nan 8.310 nan 0.000 0.491 176 K N 3.314 123.524 120.400 -0.317 0.000 2.155 176 K HA 0.036 4.353 4.320 -0.005 0.000 0.203 176 K C -0.367 176.236 176.600 0.004 0.000 1.052 176 K CA 0.684 56.897 56.287 -0.123 0.000 0.948 176 K CB -0.125 32.351 32.500 -0.040 0.000 0.728 176 K HN 0.433 nan 8.250 nan 0.000 0.448 177 D N 0.511 120.937 120.400 0.043 0.000 2.181 177 D HA 0.410 5.047 4.640 -0.005 0.000 0.248 177 D C -0.066 176.287 176.300 0.090 0.000 1.020 177 D CA -0.246 53.851 54.000 0.162 0.000 0.891 177 D CB 1.873 42.794 40.800 0.202 0.000 1.187 177 D HN 0.316 nan 8.370 nan 0.000 0.443 178 G N -0.404 108.395 108.800 -0.002 0.000 3.166 178 G HA2 0.780 4.737 3.960 -0.005 0.000 0.267 178 G HA3 0.780 4.737 3.960 -0.005 0.000 0.267 178 G C -1.180 173.394 174.900 -0.543 0.000 1.256 178 G CA -0.702 44.177 45.100 -0.367 0.000 0.859 178 G HN 0.525 nan 8.290 nan 0.000 0.590 179 L N -2.724 118.102 121.223 -0.662 0.000 2.720 179 L HA 0.778 5.115 4.340 -0.005 0.000 0.261 179 L C -1.648 175.070 176.870 -0.254 0.000 1.046 179 L CA -1.234 53.400 54.840 -0.342 0.000 0.886 179 L CB 1.964 43.946 42.059 -0.129 0.000 1.493 179 L HN 0.428 nan 8.230 nan 0.000 0.407 180 I N 1.405 121.920 120.570 -0.091 0.000 2.355 180 I HA 0.500 4.667 4.170 -0.005 0.000 0.288 180 I C -0.379 175.695 176.117 -0.072 0.000 0.999 180 I CA -0.345 60.930 61.300 -0.042 0.000 1.163 180 I CB 1.509 39.503 38.000 -0.010 0.000 1.316 180 I HN 0.536 nan 8.210 nan 0.000 0.454 181 R N 7.024 127.525 120.500 0.001 0.000 2.294 181 R HA 0.796 5.133 4.340 -0.005 0.000 0.319 181 R C -1.112 175.233 176.300 0.075 0.000 0.984 181 R CA -0.542 55.611 56.100 0.089 0.000 0.861 181 R CB 1.533 31.956 30.300 0.206 0.000 1.104 181 R HN 0.530 nan 8.270 nan 0.000 0.451 182 L N 3.014 124.283 121.223 0.076 0.000 2.376 182 L HA 0.590 4.927 4.340 -0.005 0.000 0.258 182 L C -0.832 176.071 176.870 0.055 0.000 1.013 182 L CA -1.253 53.603 54.840 0.027 0.000 0.822 182 L CB 2.057 44.086 42.059 -0.049 0.000 1.388 182 L HN 0.380 nan 8.230 nan 0.000 0.413 183 I N 2.958 123.526 120.570 -0.002 0.000 2.382 183 I HA 0.525 4.692 4.170 -0.005 0.000 0.286 183 I C -0.111 175.973 176.117 -0.056 0.000 1.002 183 I CA -0.446 60.838 61.300 -0.026 0.000 1.135 183 I CB 1.701 39.668 38.000 -0.055 0.000 1.288 183 I HN 0.343 nan 8.210 nan 0.000 0.448 184 V N 5.242 125.111 119.914 -0.076 0.000 3.141 184 V HA 0.743 4.860 4.120 -0.005 0.000 0.312 184 V C -2.847 173.190 176.094 -0.096 0.000 1.157 184 V CA -2.588 59.662 62.300 -0.084 0.000 1.041 184 V CB 1.891 33.658 31.823 -0.092 0.000 1.071 184 V HN 0.382 nan 8.190 nan 0.000 0.441 185 P HA 0.285 nan 4.420 nan 0.000 0.269 185 P C -0.266 176.972 177.300 -0.104 0.000 1.215 185 P CA -0.219 62.828 63.100 -0.088 0.000 0.780 185 P CB 0.378 32.036 31.700 -0.070 0.000 0.898 189 K N 1.394 121.797 120.400 0.005 0.000 2.057 189 K HA -0.133 4.184 4.320 -0.005 0.000 0.207 189 K C 0.951 177.559 176.600 0.013 0.000 1.049 189 K CA 2.158 58.461 56.287 0.027 0.000 0.931 189 K CB 0.093 32.606 32.500 0.021 0.000 0.714 189 K HN 0.089 nan 8.250 nan 0.000 0.440 190 E N 0.725 120.910 120.200 -0.024 0.000 2.338 190 E HA -0.099 4.248 4.350 -0.005 0.000 0.197 190 E C 1.595 178.158 176.600 -0.062 0.000 1.007 190 E CA 0.646 57.028 56.400 -0.031 0.000 0.849 190 E CB 0.004 29.677 29.700 -0.045 0.000 0.774 190 E HN 0.345 nan 8.360 nan 0.000 0.506 191 L N -0.720 120.413 121.223 -0.150 0.000 2.395 191 L HA 0.105 4.442 4.340 -0.005 0.000 0.218 191 L C 1.375 178.262 176.870 0.028 0.000 1.130 191 L CA 0.303 54.947 54.840 -0.327 0.000 0.826 191 L CB -0.886 40.550 42.059 -1.038 0.000 0.941 191 L HN 0.288 nan 8.230 nan 0.000 0.451 192 G N -0.204 108.686 108.800 0.149 0.000 2.569 192 G HA2 -0.395 3.562 3.960 -0.005 0.000 0.259 192 G HA3 -0.395 3.562 3.960 -0.005 0.000 0.259 192 G C -0.187 174.989 174.900 0.460 0.000 1.263 192 G CA 0.249 45.516 45.100 0.278 0.000 0.928 192 G HN 0.465 nan 8.290 nan 0.000 0.572 193 H N 1.265 120.511 119.070 0.293 0.000 2.964 193 H HA 0.512 5.065 4.556 -0.005 0.000 0.328 193 H C 0.861 176.305 175.328 0.194 0.000 1.030 193 H CA 2.564 58.737 56.048 0.208 0.000 1.445 193 H CB 0.282 30.114 29.762 0.116 0.000 1.449 193 H HN 1.954 nan 8.280 nan 0.000 0.581 194 G N 3.311 111.728 108.800 -0.638 0.000 2.343 194 G HA2 0.051 4.008 3.960 -0.005 0.000 0.289 194 G HA3 0.051 4.008 3.960 -0.005 0.000 0.289 194 G C -1.233 173.114 174.900 -0.922 0.000 1.295 194 G CA -0.835 43.688 45.100 -0.962 0.000 0.869 194 G HN 0.577 nan 8.290 nan 0.000 0.522 195 E N 0.239 119.846 120.200 -0.989 0.000 3.170 195 E HA 0.257 4.604 4.350 -0.005 0.000 0.212 195 E C -0.211 176.120 176.600 -0.449 0.000 1.143 195 E CA -0.476 55.615 56.400 -0.516 0.000 1.139 195 E CB 0.388 29.902 29.700 -0.310 0.000 1.346 195 E HN 0.501 nan 8.360 nan 0.000 0.432 196 W N 0.656 121.947 121.300 -0.015 0.000 3.204 196 W HA 0.024 4.682 4.660 -0.004 0.000 0.249 196 W C 0.854 177.478 176.519 0.176 0.000 1.322 196 W CA -0.327 57.051 57.345 0.054 0.000 1.593 196 W CB 0.484 29.990 29.460 0.077 0.000 1.122 196 W HN 0.247 nan 8.180 nan 0.000 0.710 197 D N -0.640 119.910 120.400 0.250 0.000 2.389 197 D HA -0.006 4.631 4.640 -0.005 0.000 0.206 197 D C 0.380 176.836 176.300 0.260 0.000 1.055 197 D CA 0.411 54.538 54.000 0.212 0.000 0.856 197 D CB -0.014 40.891 40.800 0.175 0.000 0.957 197 D HN 0.047 nan 8.370 nan 0.000 0.509 198 N N 0.468 119.288 118.700 0.200 0.000 2.399 198 N HA 0.083 4.820 4.740 -0.005 0.000 0.250 198 N C -0.014 175.636 175.510 0.234 0.000 1.272 198 N CA 0.411 53.559 53.050 0.164 0.000 0.928 198 N CB 0.556 39.071 38.487 0.046 0.000 1.158 198 N HN -0.241 nan 8.380 nan 0.000 0.463 199 T N 1.338 116.000 114.554 0.180 0.000 2.806 199 T HA 0.516 4.863 4.350 -0.005 0.000 0.290 199 T C 0.122 174.797 174.700 -0.042 0.000 0.966 199 T CA -0.207 61.961 62.100 0.112 0.000 1.060 199 T CB -0.026 68.878 68.868 0.060 0.000 0.927 199 T HN 0.210 nan 8.240 nan 0.000 0.485 200 I N 3.300 123.851 120.570 -0.031 0.000 2.468 200 I HA 0.358 4.525 4.170 -0.005 0.000 0.285 200 I C -0.203 175.797 176.117 -0.195 0.000 1.039 200 I CA -0.934 60.208 61.300 -0.264 0.000 1.074 200 I CB 1.920 39.545 38.000 -0.625 0.000 1.228 200 I HN 0.470 nan 8.210 nan 0.000 0.436 204 N N 1.551 120.194 118.700 -0.094 0.000 2.371 204 N HA 0.403 5.140 4.740 -0.005 0.000 0.280 204 N C -0.882 174.541 175.510 -0.146 0.000 1.084 204 N CA -0.476 52.510 53.050 -0.106 0.000 0.892 204 N CB 1.776 40.339 38.487 0.126 0.000 1.653 204 N HN 0.224 nan 8.380 nan 0.000 0.480 205 F N -0.506 119.727 119.950 0.472 0.000 2.778 205 F HA 0.321 4.845 4.527 -0.006 0.000 0.314 205 F C 0.234 176.302 175.800 0.447 0.000 1.073 205 F CA -0.533 57.724 58.000 0.429 0.000 1.218 205 F CB 0.484 39.721 39.000 0.395 0.000 1.037 205 F HN 0.422 nan 8.300 nan 0.000 0.594 206 W N 3.494 125.103 121.300 0.516 0.000 2.915 206 W HA 0.447 5.106 4.660 -0.001 0.000 0.337 206 W C -2.055 174.514 176.519 0.083 0.000 1.102 206 W CA -1.820 55.635 57.345 0.182 0.000 1.224 206 W CB 1.503 30.971 29.460 0.012 0.000 1.416 206 W HN -0.314 nan 8.180 nan 0.000 0.503 207 P HA -0.067 nan 4.420 nan 0.000 0.230 207 P C -0.510 176.474 177.300 -0.527 0.000 1.158 207 P CA 1.093 63.260 63.100 -1.556 0.000 0.769 207 P CB 0.487 31.326 31.700 -1.435 0.000 0.807 208 R N -2.272 118.086 120.500 -0.237 0.000 2.752 208 R HA 0.479 4.816 4.340 -0.005 0.000 0.271 208 R C -1.501 174.844 176.300 0.074 0.000 1.026 208 R CA -0.950 55.113 56.100 -0.061 0.000 0.901 208 R CB 0.765 30.987 30.300 -0.129 0.000 1.243 208 R HN -0.338 nan 8.270 nan 0.000 0.463 209 V N 2.227 122.226 119.914 0.143 0.000 2.381 209 V HA 0.201 4.318 4.120 -0.005 0.000 0.257 209 V C -0.271 175.903 176.094 0.133 0.000 1.057 209 V CA 0.329 62.765 62.300 0.228 0.000 1.013 209 V CB 0.138 32.146 31.823 0.309 0.000 1.069 209 V HN 0.573 nan 8.190 nan 0.000 0.484 210 Q N 4.485 124.366 119.800 0.134 0.000 2.284 210 Q HA 0.576 4.913 4.340 -0.005 0.000 0.269 210 Q C -0.728 175.488 176.000 0.360 0.000 1.026 210 Q CA -0.701 55.226 55.803 0.207 0.000 0.831 210 Q CB 3.359 32.150 28.738 0.088 0.000 1.322 210 Q HN 0.738 nan 8.270 nan 0.000 0.419 211 R N 3.148 123.825 120.500 0.295 0.000 2.725 211 R HA 0.682 5.019 4.340 -0.005 0.000 0.277 211 R C -1.611 174.641 176.300 -0.079 0.000 0.987 211 R CA -0.485 55.644 56.100 0.049 0.000 0.901 211 R CB 1.436 31.448 30.300 -0.481 0.000 1.207 211 R HN 0.654 nan 8.270 nan 0.000 0.463 212 I N 4.404 124.833 120.570 -0.235 0.000 2.499 212 I HA 0.257 4.424 4.170 -0.005 0.000 0.288 212 I C -1.112 174.855 176.117 -0.249 0.000 1.048 212 I CA -1.140 59.926 61.300 -0.390 0.000 1.062 212 I CB 2.146 39.727 38.000 -0.698 0.000 1.238 212 I HN 0.485 nan 8.210 nan 0.000 0.426 213 L N 8.269 129.337 121.223 -0.259 0.000 2.255 213 L HA 0.336 4.673 4.340 -0.005 0.000 0.289 213 L C -1.081 175.667 176.870 -0.205 0.000 1.046 213 L CA -0.192 54.530 54.840 -0.196 0.000 0.816 213 L CB 0.468 42.400 42.059 -0.212 0.000 1.197 213 L HN 0.425 nan 8.230 nan 0.000 0.427 214 Y N 4.497 124.656 120.300 -0.235 0.000 2.383 214 Y HA 0.578 5.124 4.550 -0.006 0.000 0.344 214 Y C -0.457 175.365 175.900 -0.130 0.000 0.986 214 Y CA -0.133 57.853 58.100 -0.190 0.000 1.175 214 Y CB 0.820 39.202 38.460 -0.130 0.000 1.152 214 Y HN 0.691 nan 8.280 nan 0.000 0.511 215 S N 8.465 123.924 115.700 -0.403 0.000 2.652 215 S HA 0.334 4.801 4.470 -0.005 0.000 0.252 215 S C -2.983 171.423 174.600 -0.323 0.000 1.219 215 S CA -1.310 56.751 58.200 -0.232 0.000 1.151 215 S CB 1.267 64.459 63.200 -0.014 0.000 1.080 215 S HN 0.498 nan 8.310 nan 0.000 0.481 216 P HA 0.221 nan 4.420 nan 0.000 0.267 216 P C -0.002 177.080 177.300 -0.364 0.000 1.205 216 P CA -0.276 62.560 63.100 -0.440 0.000 0.765 216 P CB 0.456 31.829 31.700 -0.545 0.000 0.828 217 C N 2.410 121.521 119.300 -0.316 0.000 2.611 217 C HA 0.164 4.621 4.460 -0.005 0.000 0.282 217 C C 1.002 175.841 174.990 -0.252 0.000 1.321 217 C CA 0.335 59.204 59.018 -0.249 0.000 1.747 217 C CB -1.196 26.416 27.740 -0.213 0.000 2.124 217 C HN 0.699 nan 8.230 nan 0.000 0.531 218 N N -0.648 117.867 118.700 -0.308 0.000 3.411 218 N HA -0.013 4.724 4.740 -0.005 0.000 0.312 218 N C -0.656 174.702 175.510 -0.253 0.000 1.454 218 N CA -0.559 52.342 53.050 -0.249 0.000 0.863 218 N CB 0.389 38.748 38.487 -0.212 0.000 1.747 218 N HN 0.023 nan 8.380 nan 0.000 0.474 219 E N -0.305 119.795 120.200 -0.167 0.000 2.338 219 E HA 0.001 4.348 4.350 -0.005 0.000 0.197 219 E C 0.483 177.010 176.600 -0.120 0.000 1.007 219 E CA 0.981 57.302 56.400 -0.132 0.000 0.849 219 E CB -0.110 29.541 29.700 -0.081 0.000 0.774 219 E HN 0.334 nan 8.360 nan 0.000 0.506 220 N N 0.378 119.002 118.700 -0.128 0.000 2.463 220 N HA 0.032 4.769 4.740 -0.005 0.000 0.183 220 N C -0.012 175.425 175.510 -0.123 0.000 1.064 220 N CA 0.406 53.391 53.050 -0.109 0.000 0.879 220 N CB 0.623 39.055 38.487 -0.091 0.000 1.148 220 N HN 0.142 nan 8.380 nan 0.000 0.451 221 E N 0.787 120.896 120.200 -0.150 0.000 2.195 221 E HA 0.446 4.793 4.350 -0.005 0.000 0.271 221 E C -1.109 175.379 176.600 -0.186 0.000 0.923 221 E CA -0.723 55.587 56.400 -0.150 0.000 0.790 221 E CB 2.582 32.199 29.700 -0.138 0.000 1.155 221 E HN -0.078 nan 8.360 nan 0.000 0.402 222 L N 3.136 124.255 121.223 -0.174 0.000 2.356 222 L HA 0.346 4.683 4.340 -0.005 0.000 0.277 222 L C -1.670 175.124 176.870 -0.127 0.000 0.996 222 L CA -0.896 53.806 54.840 -0.231 0.000 0.822 222 L CB 1.000 42.886 42.059 -0.288 0.000 1.256 222 L HN 0.503 nan 8.230 nan 0.000 0.413 223 Y N 6.088 126.223 120.300 -0.276 0.000 2.367 223 Y HA 0.639 5.186 4.550 -0.006 0.000 0.342 223 Y C -1.485 174.299 175.900 -0.193 0.000 0.979 223 Y CA -1.266 56.719 58.100 -0.191 0.000 1.161 223 Y CB 0.616 38.992 38.460 -0.140 0.000 1.155 223 Y HN 0.576 nan 8.280 nan 0.000 0.503 224 L N 5.708 126.827 121.223 -0.174 0.000 2.334 224 L HA 0.734 5.071 4.340 -0.005 0.000 0.276 224 L C 0.289 176.929 176.870 -0.383 0.000 1.014 224 L CA -1.152 53.475 54.840 -0.355 0.000 0.815 224 L CB 2.169 44.065 42.059 -0.273 0.000 1.268 224 L HN 0.874 nan 8.230 nan 0.000 0.428 225 G N 2.946 111.479 108.800 -0.444 0.000 2.675 225 G HA2 0.600 4.557 3.960 -0.005 0.000 0.297 225 G HA3 0.600 4.557 3.960 -0.005 0.000 0.297 225 G C -1.028 173.655 174.900 -0.361 0.000 1.399 225 G CA -0.204 44.694 45.100 -0.335 0.000 0.981 225 G HN 0.158 nan 8.290 nan 0.000 0.519 229 P HA 0.348 nan 4.420 nan 0.000 0.269 229 P C 1.063 178.453 177.300 0.150 0.000 1.209 229 P CA 0.664 63.880 63.100 0.194 0.000 0.776 229 P CB 0.892 32.674 31.700 0.136 0.000 0.876 230 A N 3.385 126.304 122.820 0.165 0.000 2.024 230 A HA -0.143 4.174 4.320 -0.005 0.000 0.220 230 A C 1.977 179.537 177.584 -0.041 0.000 1.164 230 A CA 1.951 54.007 52.037 0.032 0.000 0.643 230 A CB -1.422 17.640 19.000 0.105 0.000 0.806 230 A HN 0.564 nan 8.150 nan 0.000 0.451 231 A N -0.695 122.130 122.820 0.009 0.000 2.206 231 A HA 0.069 4.386 4.320 -0.005 0.000 0.211 231 A C 0.848 178.418 177.584 -0.022 0.000 1.158 231 A CA 0.771 52.804 52.037 -0.006 0.000 0.761 231 A CB -0.256 18.755 19.000 0.018 0.000 0.801 231 A HN 0.376 nan 8.150 nan 0.000 0.473 232 D N 0.368 120.751 120.400 -0.028 0.000 2.441 232 D HA 0.181 4.818 4.640 -0.005 0.000 0.221 232 D C -1.307 174.948 176.300 -0.074 0.000 1.156 232 D CA -2.229 51.745 54.000 -0.043 0.000 0.896 232 D CB 1.136 41.918 40.800 -0.030 0.000 1.028 232 D HN 0.122 nan 8.370 nan 0.000 0.509 233 P HA -0.169 nan 4.420 nan 0.000 0.218 233 P C 1.169 178.433 177.300 -0.061 0.000 1.148 233 P CA 0.883 63.942 63.100 -0.069 0.000 0.822 233 P CB 0.616 32.285 31.700 -0.051 0.000 0.784 234 R N -0.488 119.974 120.500 -0.063 0.000 2.057 234 R HA 0.068 4.405 4.340 -0.005 0.000 0.224 234 R C 2.783 179.060 176.300 -0.039 0.000 1.136 234 R CA 1.441 57.506 56.100 -0.057 0.000 0.968 234 R CB -1.502 28.743 30.300 -0.091 0.000 0.863 234 R HN 0.230 nan 8.270 nan 0.000 0.433 235 G N 1.113 109.856 108.800 -0.095 0.000 2.432 235 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.219 235 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.219 235 G C 1.385 176.440 174.900 0.258 0.000 1.135 235 G CA 1.148 46.217 45.100 -0.052 0.000 0.767 235 G HN 0.458 nan 8.290 nan 0.000 0.550 236 S N 0.057 115.790 115.700 0.055 0.000 2.556 236 S HA 0.263 4.730 4.470 -0.005 0.000 0.216 236 S C 1.102 175.634 174.600 -0.113 0.000 0.970 236 S CA 0.355 58.481 58.200 -0.122 0.000 0.912 236 S CB -0.063 62.678 63.200 -0.766 0.000 0.790 236 S HN 0.452 nan 8.310 nan 0.000 0.504 237 S N 1.646 117.355 115.700 0.016 0.000 2.592 237 S HA 0.637 5.104 4.470 -0.005 0.000 0.271 237 S C -0.124 174.531 174.600 0.092 0.000 1.326 237 S CA -0.294 57.921 58.200 0.025 0.000 1.024 237 S CB 1.161 64.373 63.200 0.021 0.000 0.921 237 S HN 1.004 nan 8.310 nan 0.000 0.527 238 V N -1.111 118.842 119.914 0.065 0.000 2.686 238 V HA 0.668 4.785 4.120 -0.005 0.000 0.306 238 V C -2.906 173.215 176.094 0.044 0.000 1.065 238 V CA -2.129 60.212 62.300 0.068 0.000 0.894 238 V CB 0.210 32.081 31.823 0.079 0.000 1.004 238 V HN 0.814 nan 8.190 nan 0.000 0.424 239 P HA 0.301 nan 4.420 nan 0.000 0.267 239 P C 0.292 177.629 177.300 0.062 0.000 1.201 239 P CA -0.236 62.886 63.100 0.037 0.000 0.775 239 P CB 0.281 31.996 31.700 0.026 0.000 0.854 240 I N -1.685 118.921 120.570 0.061 0.000 2.872 240 I HA 0.038 4.205 4.170 -0.005 0.000 0.291 240 I C 0.370 176.593 176.117 0.176 0.000 1.216 240 I CA 0.057 61.436 61.300 0.131 0.000 1.424 240 I CB 0.348 38.365 38.000 0.030 0.000 1.351 240 I HN 0.181 nan 8.210 nan 0.000 0.592 241 D N 5.799 126.357 120.400 0.263 0.000 2.435 241 D HA 0.039 4.676 4.640 -0.005 0.000 0.230 241 D C 0.849 177.292 176.300 0.239 0.000 1.215 241 D CA -0.293 53.812 54.000 0.174 0.000 0.947 241 D CB 0.813 41.672 40.800 0.098 0.000 1.048 241 D HN 0.709 nan 8.370 nan 0.000 0.512 242 L N 4.638 125.966 121.223 0.176 0.000 1.991 242 L HA -0.238 4.099 4.340 -0.005 0.000 0.221 242 L C 2.144 179.102 176.870 0.146 0.000 1.079 242 L CA 2.272 57.212 54.840 0.167 0.000 0.778 242 L CB -0.660 41.451 42.059 0.087 0.000 0.893 242 L HN 0.560 nan 8.230 nan 0.000 0.437 243 E N -1.110 119.134 120.200 0.074 0.000 2.086 243 E HA -0.248 4.099 4.350 -0.005 0.000 0.200 243 E C 2.002 178.600 176.600 -0.003 0.000 1.012 243 E CA 2.252 58.669 56.400 0.029 0.000 0.812 243 E CB -0.206 29.495 29.700 0.002 0.000 0.743 243 E HN 0.413 nan 8.360 nan 0.000 0.453 244 V N -0.285 119.596 119.914 -0.054 0.000 2.626 244 V HA -0.212 3.905 4.120 -0.005 0.000 0.252 244 V C 1.586 177.523 176.094 -0.262 0.000 1.067 244 V CA 1.823 63.999 62.300 -0.207 0.000 1.081 244 V CB -0.551 31.078 31.823 -0.324 0.000 0.686 244 V HN 0.438 nan 8.190 nan 0.000 0.468 245 W N -1.209 120.133 121.300 0.069 0.000 2.539 245 W HA 0.048 4.703 4.660 -0.008 0.000 0.281 245 W C 2.289 178.902 176.519 0.156 0.000 1.220 245 W CA 0.519 57.957 57.345 0.155 0.000 1.332 245 W CB -0.397 29.106 29.460 0.070 0.000 1.095 245 W HN -0.086 nan 8.180 nan 0.000 0.571 246 V N 0.433 120.495 119.914 0.245 0.000 2.515 246 V HA -0.201 3.916 4.120 -0.005 0.000 0.250 246 V C 1.382 177.492 176.094 0.027 0.000 1.058 246 V CA 1.291 63.658 62.300 0.111 0.000 1.064 246 V CB -0.801 31.059 31.823 0.062 0.000 0.675 246 V HN 0.129 nan 8.190 nan 0.000 0.461 250 P HA -0.202 nan 4.420 nan 0.000 0.218 250 P C 1.599 178.799 177.300 -0.168 0.000 1.148 250 P CA 1.621 64.599 63.100 -0.202 0.000 0.822 250 P CB -0.235 31.443 31.700 -0.038 0.000 0.784 251 F N -1.448 118.620 119.950 0.198 0.000 2.583 251 F HA 0.062 4.587 4.527 -0.003 0.000 0.297 251 F C 1.769 177.575 175.800 0.011 0.000 1.131 251 F CA 0.474 58.578 58.000 0.172 0.000 1.467 251 F CB -1.487 37.729 39.000 0.361 0.000 1.097 251 F HN -0.212 nan 8.300 nan 0.000 0.586 252 L N 0.207 121.357 121.223 -0.122 0.000 2.857 252 L HA 0.191 4.528 4.340 -0.005 0.000 0.249 252 L C 1.983 178.806 176.870 -0.080 0.000 1.172 252 L CA 0.038 54.828 54.840 -0.084 0.000 0.980 252 L CB -0.166 41.877 42.059 -0.028 0.000 1.299 252 L HN 0.184 nan 8.230 nan 0.000 0.535 253 E N 1.822 121.984 120.200 -0.065 0.000 2.086 253 E HA -0.234 4.113 4.350 -0.005 0.000 0.200 253 E C -0.734 175.843 176.600 -0.039 0.000 1.012 253 E CA 1.792 58.172 56.400 -0.034 0.000 0.812 253 E CB -0.335 29.356 29.700 -0.016 0.000 0.743 253 E HN 0.297 nan 8.360 nan 0.000 0.453 254 P HA -0.143 nan 4.420 nan 0.000 0.216 254 P C 1.096 178.357 177.300 -0.064 0.000 1.150 254 P CA 1.346 64.412 63.100 -0.057 0.000 0.837 254 P CB 0.031 31.686 31.700 -0.075 0.000 0.786 255 C N -1.986 117.266 119.300 -0.080 0.000 2.486 255 C HA 0.020 4.477 4.460 -0.005 0.000 0.279 255 C C 2.519 177.462 174.990 -0.079 0.000 1.302 255 C CA 0.307 59.276 59.018 -0.082 0.000 1.720 255 C CB -1.786 25.904 27.740 -0.082 0.000 2.030 255 C HN 0.145 nan 8.230 nan 0.000 0.490 256 L N 0.933 122.114 121.223 -0.070 0.000 2.083 256 L HA -0.078 4.259 4.340 -0.005 0.000 0.209 256 L C 2.227 179.074 176.870 -0.039 0.000 1.083 256 L CA 1.595 56.397 54.840 -0.064 0.000 0.752 256 L CB -1.014 41.034 42.059 -0.018 0.000 0.899 256 L HN 0.343 nan 8.230 nan 0.000 0.433 257 I N -0.768 119.785 120.570 -0.029 0.000 2.286 257 I HA -0.253 3.914 4.170 -0.005 0.000 0.248 257 I C 2.280 178.380 176.117 -0.028 0.000 1.115 257 I CA 0.917 62.206 61.300 -0.018 0.000 1.392 257 I CB -0.185 37.805 38.000 -0.017 0.000 1.065 257 I HN 0.283 nan 8.210 nan 0.000 0.418 258 E N 0.817 120.992 120.200 -0.042 0.000 2.107 258 E HA -0.109 4.238 4.350 -0.005 0.000 0.191 258 E C 2.301 178.871 176.600 -0.050 0.000 0.982 258 E CA 1.234 57.607 56.400 -0.045 0.000 0.809 258 E CB -0.240 29.427 29.700 -0.055 0.000 0.756 258 E HN 0.471 nan 8.360 nan 0.000 0.459 259 A N 1.421 124.202 122.820 -0.066 0.000 1.969 259 A HA 0.001 4.318 4.320 -0.005 0.000 0.218 259 A C 2.341 179.891 177.584 -0.057 0.000 1.169 259 A CA 1.564 53.553 52.037 -0.081 0.000 0.635 259 A CB -0.388 18.532 19.000 -0.133 0.000 0.810 259 A HN 0.230 nan 8.150 nan 0.000 0.445 260 A N -0.348 122.451 122.820 -0.036 0.000 2.121 260 A HA -0.065 4.252 4.320 -0.005 0.000 0.218 260 A C 1.923 179.503 177.584 -0.007 0.000 1.154 260 A CA 1.429 53.460 52.037 -0.009 0.000 0.679 260 A CB -0.308 18.699 19.000 0.011 0.000 0.795 260 A HN 0.538 nan 8.150 nan 0.000 0.458 261 K N -0.545 119.845 120.400 -0.016 0.000 2.400 261 K HA 0.209 4.526 4.320 -0.005 0.000 0.194 261 K C -0.335 176.258 176.600 -0.013 0.000 1.033 261 K CA 0.000 56.280 56.287 -0.012 0.000 1.021 261 K CB -0.004 32.487 32.500 -0.016 0.000 0.808 261 K HN 0.407 nan 8.250 nan 0.000 0.505 262 L N 2.302 123.514 121.223 -0.017 0.000 2.433 262 L HA 0.098 4.435 4.340 -0.005 0.000 0.284 262 L C 0.860 177.728 176.870 -0.003 0.000 1.120 262 L CA 0.003 54.835 54.840 -0.014 0.000 0.879 262 L CB 0.378 42.423 42.059 -0.022 0.000 1.232 262 L HN -0.007 nan 8.230 nan 0.000 0.454 263 K N 0.386 120.787 120.400 0.001 0.000 2.486 263 K HA -0.057 4.260 4.320 -0.005 0.000 0.194 263 K C 1.623 178.231 176.600 0.013 0.000 1.033 263 K CA 0.505 56.797 56.287 0.008 0.000 1.004 263 K CB 0.183 32.687 32.500 0.006 0.000 0.798 263 K HN 0.480 nan 8.250 nan 0.000 0.495 264 T N 0.308 114.870 114.554 0.013 0.000 3.086 264 T HA 0.241 4.588 4.350 -0.005 0.000 0.250 264 T C 0.450 175.169 174.700 0.031 0.000 1.074 264 T CA -0.220 61.893 62.100 0.023 0.000 0.988 264 T CB -0.064 68.818 68.868 0.024 0.000 0.988 264 T HN 0.216 nan 8.240 nan 0.000 0.530 265 A N 2.157 124.992 122.820 0.024 0.000 2.547 265 A HA 0.504 4.821 4.320 -0.005 0.000 0.233 265 A C 0.235 177.849 177.584 0.050 0.000 1.067 265 A CA 0.189 52.243 52.037 0.029 0.000 0.763 265 A CB 0.259 19.268 19.000 0.015 0.000 1.007 265 A HN 0.470 nan 8.150 nan 0.000 0.506 266 R N -0.276 120.262 120.500 0.063 0.000 2.698 266 R HA 0.253 4.590 4.340 -0.005 0.000 0.275 266 R C -1.850 174.526 176.300 0.126 0.000 1.001 266 R CA -0.518 55.634 56.100 0.088 0.000 0.896 266 R CB 1.351 31.687 30.300 0.060 0.000 1.218 266 R HN 0.766 nan 8.270 nan 0.000 0.462 267 Y N 2.314 122.630 120.300 0.028 0.000 2.454 267 Y HA 0.254 4.804 4.550 0.001 0.000 0.345 267 Y C -0.746 175.177 175.900 0.038 0.000 0.970 267 Y CA -0.185 57.939 58.100 0.040 0.000 1.204 267 Y CB 0.732 39.221 38.460 0.048 0.000 1.122 267 Y HN 0.396 nan 8.280 nan 0.000 0.514 268 D N 6.253 126.534 120.400 -0.198 0.000 2.185 268 D HA 0.305 4.942 4.640 -0.005 0.000 0.247 268 D C -0.552 175.637 176.300 -0.184 0.000 1.027 268 D CA -0.478 53.452 54.000 -0.117 0.000 0.861 268 D CB 2.150 42.927 40.800 -0.039 0.000 1.202 268 D HN 0.574 nan 8.370 nan 0.000 0.453 269 K N 0.573 120.936 120.400 -0.062 0.000 2.450 269 K HA 0.604 4.921 4.320 -0.005 0.000 0.248 269 K C -0.751 175.894 176.600 0.076 0.000 1.056 269 K CA -0.811 55.451 56.287 -0.041 0.000 0.974 269 K CB 1.330 33.777 32.500 -0.089 0.000 1.334 269 K HN 0.496 nan 8.250 nan 0.000 0.516 270 Y N -1.652 118.614 120.300 -0.058 0.000 2.670 270 Y HA 0.442 4.989 4.550 -0.005 0.000 0.334 270 Y C -1.641 174.234 175.900 -0.043 0.000 1.185 270 Y CA -1.276 56.810 58.100 -0.023 0.000 1.053 270 Y CB 1.105 39.586 38.460 0.035 0.000 1.298 270 Y HN 0.667 nan 8.280 nan 0.000 0.459 271 E N 0.053 120.335 120.200 0.136 0.000 2.369 271 E HA 0.677 5.024 4.350 -0.005 0.000 0.270 271 E C -1.410 175.371 176.600 0.300 0.000 0.909 271 E CA -1.160 55.282 56.400 0.070 0.000 0.775 271 E CB 2.619 32.319 29.700 -0.002 0.000 1.270 271 E HN 0.800 nan 8.360 nan 0.000 0.445 272 T N -0.817 113.939 114.554 0.335 0.000 2.918 272 T HA 0.652 4.999 4.350 -0.005 0.000 0.286 272 T C -0.401 174.436 174.700 0.229 0.000 1.026 272 T CA -0.670 61.630 62.100 0.334 0.000 1.031 272 T CB 1.613 70.728 68.868 0.412 0.000 1.046 272 T HN 0.424 nan 8.240 nan 0.000 0.479 273 T N 1.928 116.592 114.554 0.183 0.000 2.921 273 T HA 0.589 4.936 4.350 -0.005 0.000 0.297 273 T C -1.072 173.726 174.700 0.162 0.000 1.013 273 T CA -0.863 61.322 62.100 0.142 0.000 0.990 273 T CB 1.633 70.549 68.868 0.080 0.000 1.023 273 T HN 0.810 nan 8.240 nan 0.000 0.447 274 K N 3.853 124.350 120.400 0.160 0.000 2.541 274 K HA 0.632 4.949 4.320 -0.005 0.000 0.250 274 K C -1.255 175.453 176.600 0.179 0.000 0.950 274 K CA -0.671 55.727 56.287 0.185 0.000 0.805 274 K CB 1.027 33.612 32.500 0.142 0.000 1.166 274 K HN 0.497 nan 8.250 nan 0.000 0.430 275 L N 2.968 124.335 121.223 0.239 0.000 2.334 275 L HA 0.320 4.657 4.340 -0.005 0.000 0.270 275 L C 1.179 178.165 176.870 0.193 0.000 1.018 275 L CA -0.901 54.076 54.840 0.229 0.000 0.811 275 L CB 1.374 43.577 42.059 0.241 0.000 1.271 275 L HN 0.806 nan 8.230 nan 0.000 0.443 276 D N -0.306 120.217 120.400 0.204 0.000 2.178 276 D HA -0.096 4.541 4.640 -0.005 0.000 0.201 276 D C 0.522 176.887 176.300 0.108 0.000 0.980 276 D CA 1.130 55.211 54.000 0.135 0.000 0.842 276 D CB 0.006 40.890 40.800 0.141 0.000 0.948 276 D HN 0.512 nan 8.370 nan 0.000 0.472 277 S N -3.126 112.718 115.700 0.240 0.000 2.615 277 S HA 0.428 4.895 4.470 -0.005 0.000 0.269 277 S C -1.068 173.775 174.600 0.405 0.000 1.161 277 S CA -0.979 57.331 58.200 0.183 0.000 0.817 277 S CB 0.373 63.714 63.200 0.234 0.000 1.131 277 S HN 0.096 nan 8.310 nan 0.000 0.467 278 W N 1.491 122.868 121.300 0.130 0.000 3.008 278 W HA 0.360 5.017 4.660 -0.005 0.000 0.355 278 W C 0.877 177.541 176.519 0.242 0.000 1.095 278 W CA 0.310 57.690 57.345 0.060 0.000 1.738 278 W CB -0.508 28.995 29.460 0.070 0.000 1.091 278 W HN 0.980 nan 8.180 nan 0.000 0.574 279 T N -0.939 113.961 114.554 0.578 0.000 2.906 279 T HA 0.798 5.145 4.350 -0.005 0.000 0.295 279 T C -1.037 173.927 174.700 0.441 0.000 1.075 279 T CA -0.870 61.523 62.100 0.489 0.000 1.005 279 T CB 3.210 72.317 68.868 0.398 0.000 1.136 279 T HN -0.137 nan 8.240 nan 0.000 0.498 280 R N 0.385 121.073 120.500 0.314 0.000 2.867 280 R HA 0.548 4.885 4.340 -0.005 0.000 0.288 280 R C 0.649 177.024 176.300 0.126 0.000 1.360 280 R CA 1.065 57.265 56.100 0.166 0.000 1.042 280 R CB 0.463 30.813 30.300 0.083 0.000 1.287 280 R HN 1.578 nan 8.270 nan 0.000 0.404 281 G N 3.454 112.313 108.800 0.098 0.000 2.565 281 G HA2 -0.392 3.565 3.960 -0.005 0.000 0.295 281 G HA3 -0.392 3.565 3.960 -0.005 0.000 0.295 281 G C 0.062 175.017 174.900 0.092 0.000 1.165 281 G CA 0.439 45.588 45.100 0.080 0.000 0.977 281 G HN 0.523 nan 8.290 nan 0.000 0.546 282 K N 0.120 120.569 120.400 0.081 0.000 2.446 282 K HA 0.471 4.788 4.320 -0.005 0.000 0.203 282 K C 0.013 176.654 176.600 0.067 0.000 1.027 282 K CA -0.027 56.305 56.287 0.076 0.000 1.166 282 K CB 0.879 33.423 32.500 0.073 0.000 0.869 282 K HN 0.255 nan 8.250 nan 0.000 0.504 283 V N 1.396 121.368 119.914 0.097 0.000 2.435 283 V HA 0.550 4.667 4.120 -0.005 0.000 0.290 283 V C -0.379 175.798 176.094 0.139 0.000 1.030 283 V CA -0.984 61.379 62.300 0.104 0.000 0.881 283 V CB 1.433 33.342 31.823 0.144 0.000 0.983 283 V HN 0.172 nan 8.190 nan 0.000 0.445 284 A N 5.340 128.198 122.820 0.062 0.000 2.356 284 A HA 0.871 5.188 4.320 -0.005 0.000 0.310 284 A C -1.342 176.266 177.584 0.040 0.000 1.075 284 A CA -0.538 51.547 52.037 0.080 0.000 0.746 284 A CB 1.191 20.087 19.000 -0.173 0.000 1.221 284 A HN 0.603 nan 8.150 nan 0.000 0.443 285 L N 2.465 123.749 121.223 0.102 0.000 2.289 285 L HA 0.677 5.014 4.340 -0.005 0.000 0.285 285 L C 0.235 177.052 176.870 -0.087 0.000 1.049 285 L CA -0.305 54.491 54.840 -0.074 0.000 0.804 285 L CB 1.349 43.257 42.059 -0.252 0.000 1.195 285 L HN 0.736 nan 8.230 nan 0.000 0.428 286 V N 0.346 120.163 119.914 -0.162 0.000 3.040 286 V HA 1.066 5.183 4.120 -0.005 0.000 0.312 286 V C 0.273 176.187 176.094 -0.299 0.000 1.115 286 V CA -0.031 62.166 62.300 -0.172 0.000 0.998 286 V CB 1.118 32.925 31.823 -0.026 0.000 1.042 286 V HN 1.114 nan 8.190 nan 0.000 0.433 287 G N 2.205 110.774 108.800 -0.385 0.000 2.562 287 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.250 287 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.250 287 G C 0.189 174.686 174.900 -0.672 0.000 1.269 287 G CA 0.783 45.635 45.100 -0.412 0.000 0.919 287 G HN 1.042 nan 8.290 nan 0.000 0.574 288 D N 0.395 120.601 120.400 -0.324 0.000 2.158 288 D HA 0.032 4.669 4.640 -0.005 0.000 0.197 288 D C 2.769 178.926 176.300 -0.238 0.000 0.995 288 D CA 2.418 56.281 54.000 -0.228 0.000 0.846 288 D CB -0.709 40.039 40.800 -0.086 0.000 0.941 288 D HN 0.943 nan 8.370 nan 0.000 0.456 289 A N 0.248 122.921 122.820 -0.244 0.000 2.024 289 A HA -0.018 4.299 4.320 -0.005 0.000 0.220 289 A C 2.164 179.579 177.584 -0.282 0.000 1.164 289 A CA 2.172 54.084 52.037 -0.209 0.000 0.643 289 A CB -0.294 18.595 19.000 -0.185 0.000 0.806 289 A HN 0.268 nan 8.150 nan 0.000 0.451 290 A N -1.136 121.409 122.820 -0.458 0.000 1.993 290 A HA 0.324 4.641 4.320 -0.005 0.000 0.207 290 A C 1.066 178.449 177.584 -0.334 0.000 1.224 290 A CA 1.132 52.836 52.037 -0.554 0.000 0.749 290 A CB -0.051 18.338 19.000 -1.019 0.000 0.884 290 A HN 0.895 nan 8.150 nan 0.000 0.467 291 H N -2.893 116.054 119.070 -0.205 0.000 3.186 291 H HA 0.730 5.283 4.556 -0.005 0.000 0.219 291 H C 0.041 175.376 175.328 0.012 0.000 1.393 291 H CA -0.719 55.305 56.048 -0.040 0.000 1.183 291 H CB -1.254 28.499 29.762 -0.015 0.000 2.346 291 H HN 0.317 nan 8.280 nan 0.000 0.535 295 P HA 0.056 nan 4.420 nan 0.000 0.245 295 P C 1.128 178.441 177.300 0.022 0.000 1.212 295 P CA 1.260 64.296 63.100 -0.107 0.000 0.774 295 P CB 0.045 31.642 31.700 -0.172 0.000 0.999 296 A N 1.381 124.233 122.820 0.053 0.000 1.884 296 A HA -0.181 4.136 4.320 -0.005 0.000 0.219 296 A C 2.164 179.822 177.584 0.123 0.000 1.197 296 A CA 1.640 53.755 52.037 0.130 0.000 0.637 296 A CB -1.435 17.662 19.000 0.161 0.000 0.827 296 A HN 0.254 nan 8.150 nan 0.000 0.450 297 L N -1.734 119.506 121.223 0.029 0.000 2.591 297 L HA 0.288 4.625 4.340 -0.005 0.000 0.228 297 L C 1.315 178.252 176.870 0.112 0.000 1.133 297 L CA 0.273 55.121 54.840 0.013 0.000 0.880 297 L CB -0.433 41.514 42.059 -0.186 0.000 1.033 297 L HN 0.583 nan 8.230 nan 0.000 0.450 298 A N 0.678 123.600 122.820 0.170 0.000 2.667 298 A HA -0.221 4.096 4.320 -0.005 0.000 0.298 298 A C 1.100 178.862 177.584 0.297 0.000 1.483 298 A CA 0.682 52.891 52.037 0.287 0.000 0.738 298 A CB -1.330 17.944 19.000 0.457 0.000 1.067 298 A HN 0.500 nan 8.150 nan 0.000 0.451 299 Q N -1.609 118.270 119.800 0.132 0.000 2.164 299 Q HA 0.185 4.522 4.340 -0.005 0.000 0.226 299 Q C 1.916 177.985 176.000 0.116 0.000 0.813 299 Q CA 0.902 56.760 55.803 0.091 0.000 0.978 299 Q CB 0.304 29.016 28.738 -0.042 0.000 1.149 299 Q HN 0.940 nan 8.270 nan 0.000 0.489 300 G N 1.003 109.885 108.800 0.136 0.000 2.480 300 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.216 300 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.216 300 G C 1.324 176.342 174.900 0.196 0.000 1.200 300 G CA 1.278 46.474 45.100 0.160 0.000 0.782 300 G HN 0.409 nan 8.290 nan 0.000 0.554 301 A N 0.589 123.529 122.820 0.199 0.000 1.968 301 A HA 0.264 4.581 4.320 -0.005 0.000 0.217 301 A C 2.662 180.345 177.584 0.165 0.000 1.169 301 A CA 1.845 54.004 52.037 0.204 0.000 0.638 301 A CB -0.898 18.211 19.000 0.181 0.000 0.812 301 A HN 0.544 nan 8.150 nan 0.000 0.446 302 G N -0.575 108.325 108.800 0.167 0.000 2.459 302 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.217 302 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.217 302 G C 1.602 176.585 174.900 0.138 0.000 1.183 302 G CA 1.387 46.581 45.100 0.156 0.000 0.776 302 G HN 0.500 nan 8.290 nan 0.000 0.552 303 C N 0.986 120.357 119.300 0.119 0.000 2.440 303 C HA 0.424 4.881 4.460 -0.005 0.000 0.278 303 C C 2.472 177.558 174.990 0.160 0.000 1.295 303 C CA -0.319 58.743 59.018 0.073 0.000 1.738 303 C CB -1.219 26.470 27.740 -0.084 0.000 1.987 303 C HN 0.626 nan 8.230 nan 0.000 0.492 307 N N 1.694 120.598 118.700 0.340 0.000 2.142 307 N HA -0.030 4.707 4.740 -0.005 0.000 0.186 307 N C 1.780 177.617 175.510 0.545 0.000 1.023 307 N CA 1.849 55.198 53.050 0.497 0.000 0.852 307 N CB -0.280 38.460 38.487 0.422 0.000 0.998 307 N HN 0.591 nan 8.380 nan 0.000 0.424 308 A N 0.455 123.469 122.820 0.323 0.000 1.902 308 A HA -0.127 4.190 4.320 -0.005 0.000 0.217 308 A C 2.115 179.772 177.584 0.123 0.000 1.181 308 A CA 0.986 53.115 52.037 0.153 0.000 0.623 308 A CB -0.913 18.153 19.000 0.111 0.000 0.818 308 A HN 0.286 nan 8.150 nan 0.000 0.443 309 F N 1.137 121.142 119.950 0.091 0.000 2.186 309 F HA -0.092 4.431 4.527 -0.005 0.000 0.299 309 F C 2.524 178.382 175.800 0.097 0.000 1.090 309 F CA 1.703 59.741 58.000 0.063 0.000 1.307 309 F CB -0.208 38.833 39.000 0.068 0.000 1.019 309 F HN 0.189 nan 8.300 nan 0.000 0.489 310 S N 0.643 116.520 115.700 0.295 0.000 2.399 310 S HA -0.163 4.304 4.470 -0.005 0.000 0.231 310 S C 1.890 176.582 174.600 0.155 0.000 1.022 310 S CA 1.147 59.526 58.200 0.298 0.000 0.983 310 S CB -0.616 62.892 63.200 0.513 0.000 0.803 310 S HN 0.391 nan 8.310 nan 0.000 0.480 311 L N 2.595 123.770 121.223 -0.080 0.000 2.012 311 L HA -0.133 4.204 4.340 -0.005 0.000 0.210 311 L C 2.427 179.051 176.870 -0.409 0.000 1.073 311 L CA 2.261 56.680 54.840 -0.701 0.000 0.748 311 L CB -1.070 40.357 42.059 -1.053 0.000 0.891 311 L HN 0.410 nan 8.230 nan 0.000 0.431 312 S N -1.479 113.995 115.700 -0.376 0.000 2.399 312 S HA -0.256 4.211 4.470 -0.005 0.000 0.231 312 S C 1.839 176.300 174.600 -0.232 0.000 1.022 312 S CA 1.255 59.248 58.200 -0.346 0.000 0.983 312 S CB -0.674 62.279 63.200 -0.411 0.000 0.803 312 S HN 0.692 nan 8.310 nan 0.000 0.480 313 Q N 1.092 120.742 119.800 -0.250 0.000 2.020 313 Q HA -0.099 4.238 4.340 -0.005 0.000 0.202 313 Q C 1.794 177.788 176.000 -0.010 0.000 0.982 313 Q CA 1.538 57.269 55.803 -0.121 0.000 0.838 313 Q CB -0.347 28.351 28.738 -0.067 0.000 0.899 313 Q HN 0.595 nan 8.270 nan 0.000 0.423 314 D N 0.613 121.032 120.400 0.031 0.000 2.263 314 D HA -0.106 4.531 4.640 -0.005 0.000 0.208 314 D C 1.487 177.826 176.300 0.065 0.000 0.971 314 D CA 0.834 54.884 54.000 0.083 0.000 0.867 314 D CB 0.132 41.034 40.800 0.170 0.000 0.929 314 D HN 0.247 nan 8.370 nan 0.000 0.492 315 L N 0.725 121.970 121.223 0.037 0.000 2.599 315 L HA -0.008 4.329 4.340 -0.005 0.000 0.230 315 L C 1.237 178.196 176.870 0.149 0.000 1.141 315 L CA 0.424 55.335 54.840 0.119 0.000 0.877 315 L CB 0.205 42.361 42.059 0.161 0.000 1.009 315 L HN -0.218 nan 8.230 nan 0.000 0.447 316 E N -0.153 120.100 120.200 0.088 0.000 2.499 316 E HA 0.044 4.391 4.350 -0.005 0.000 0.199 316 E C 0.808 177.437 176.600 0.048 0.000 1.016 316 E CA 0.115 56.556 56.400 0.068 0.000 0.933 316 E CB 0.508 30.238 29.700 0.049 0.000 1.050 316 E HN 0.329 nan 8.360 nan 0.000 0.462 317 E N -0.330 119.902 120.200 0.054 0.000 2.479 317 E HA 0.101 4.448 4.350 -0.005 0.000 0.193 317 E C 1.206 177.827 176.600 0.035 0.000 1.049 317 E CA 0.402 56.829 56.400 0.045 0.000 0.870 317 E CB 0.686 30.419 29.700 0.055 0.000 0.944 317 E HN 0.348 nan 8.360 nan 0.000 0.492 318 G N 1.844 110.663 108.800 0.031 0.000 2.176 318 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.253 318 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.253 318 G C 0.608 175.520 174.900 0.021 0.000 0.979 318 G CA 0.657 45.767 45.100 0.016 0.000 0.641 318 G HN 0.424 nan 8.290 nan 0.000 0.530 319 S N -0.067 115.655 115.700 0.036 0.000 2.713 319 S HA 0.780 5.247 4.470 -0.005 0.000 0.277 319 S C 0.794 175.421 174.600 0.045 0.000 1.168 319 S CA 0.547 58.771 58.200 0.039 0.000 0.994 319 S CB 1.506 64.735 63.200 0.049 0.000 1.054 319 S HN 1.848 nan 8.310 nan 0.000 0.555 320 S N -0.018 115.710 115.700 0.046 0.000 2.584 320 S HA 0.172 4.639 4.470 -0.005 0.000 0.270 320 S C 1.206 175.852 174.600 0.076 0.000 1.346 320 S CA -0.563 57.668 58.200 0.051 0.000 1.018 320 S CB 0.417 63.644 63.200 0.045 0.000 0.899 320 S HN 0.643 nan 8.310 nan 0.000 0.542 321 V N 2.116 122.085 119.914 0.092 0.000 2.332 321 V HA -0.168 3.949 4.120 -0.005 0.000 0.248 321 V C 2.597 178.749 176.094 0.098 0.000 1.055 321 V CA 2.396 64.767 62.300 0.118 0.000 1.038 321 V CB -1.332 30.581 31.823 0.149 0.000 0.651 321 V HN 0.896 nan 8.190 nan 0.000 0.450 322 E N 0.135 120.387 120.200 0.087 0.000 2.085 322 E HA -0.206 4.141 4.350 -0.005 0.000 0.194 322 E C 1.993 178.650 176.600 0.095 0.000 0.994 322 E CA 1.571 58.024 56.400 0.088 0.000 0.801 322 E CB -0.306 29.437 29.700 0.072 0.000 0.743 322 E HN 0.582 nan 8.360 nan 0.000 0.453 323 D N -0.194 120.256 120.400 0.083 0.000 2.183 323 D HA -0.044 4.593 4.640 -0.005 0.000 0.203 323 D C 1.825 178.187 176.300 0.103 0.000 0.969 323 D CA 1.183 55.232 54.000 0.083 0.000 0.842 323 D CB -0.180 40.658 40.800 0.064 0.000 0.957 323 D HN 0.190 nan 8.370 nan 0.000 0.484 324 A N 1.076 123.959 122.820 0.106 0.000 1.902 324 A HA -0.112 4.205 4.320 -0.005 0.000 0.217 324 A C 2.375 180.063 177.584 0.172 0.000 1.181 324 A CA 0.800 52.909 52.037 0.121 0.000 0.623 324 A CB -0.695 18.366 19.000 0.102 0.000 0.818 324 A HN 0.179 nan 8.150 nan 0.000 0.443 325 L N -0.082 121.242 121.223 0.168 0.000 2.046 325 L HA -0.157 4.180 4.340 -0.005 0.000 0.208 325 L C 2.718 179.807 176.870 0.365 0.000 1.077 325 L CA 1.728 56.729 54.840 0.269 0.000 0.747 325 L CB -0.818 41.366 42.059 0.208 0.000 0.896 325 L HN 0.478 nan 8.230 nan 0.000 0.432 326 V N -1.806 118.243 119.914 0.226 0.000 2.667 326 V HA -0.058 4.059 4.120 -0.005 0.000 0.252 326 V C 2.484 178.658 176.094 0.134 0.000 1.065 326 V CA 1.451 63.850 62.300 0.166 0.000 1.083 326 V CB -0.459 31.426 31.823 0.103 0.000 0.692 326 V HN 0.272 nan 8.190 nan 0.000 0.468 327 A N -0.244 122.669 122.820 0.154 0.000 1.969 327 A HA -0.137 4.180 4.320 -0.005 0.000 0.218 327 A C 1.902 179.588 177.584 0.171 0.000 1.169 327 A CA 1.552 53.664 52.037 0.126 0.000 0.635 327 A CB -1.065 18.008 19.000 0.121 0.000 0.810 327 A HN 0.925 nan 8.150 nan 0.000 0.445 328 W N 0.929 122.258 121.300 0.048 0.000 2.354 328 W HA -0.185 4.472 4.660 -0.005 0.000 0.315 328 W C 1.945 178.503 176.519 0.064 0.000 1.206 328 W CA 1.913 59.298 57.345 0.068 0.000 1.290 328 W CB -0.388 29.128 29.460 0.092 0.000 1.152 328 W HN 0.454 nan 8.180 nan 0.000 0.489 329 E N -0.691 119.410 120.200 -0.165 0.000 2.077 329 E HA -0.210 4.137 4.350 -0.005 0.000 0.193 329 E C 2.025 178.368 176.600 -0.428 0.000 0.989 329 E CA 2.140 58.202 56.400 -0.563 0.000 0.800 329 E CB -0.289 29.184 29.700 -0.378 0.000 0.746 329 E HN 0.220 nan 8.360 nan 0.000 0.452 330 T N 0.514 114.942 114.554 -0.210 0.000 2.788 330 T HA -0.176 4.171 4.350 -0.005 0.000 0.268 330 T C 1.842 176.448 174.700 -0.157 0.000 1.044 330 T CA 1.464 63.464 62.100 -0.167 0.000 1.139 330 T CB -0.194 68.629 68.868 -0.075 0.000 0.867 330 T HN 0.180 nan 8.240 nan 0.000 0.454 331 R N -0.020 120.410 120.500 -0.117 0.000 2.057 331 R HA 0.076 4.413 4.340 -0.005 0.000 0.229 331 R C 2.191 178.405 176.300 -0.143 0.000 1.136 331 R CA 1.213 57.264 56.100 -0.081 0.000 0.952 331 R CB -0.269 30.036 30.300 0.008 0.000 0.848 331 R HN 0.251 nan 8.270 nan 0.000 0.430 332 I N 0.602 121.045 120.570 -0.212 0.000 3.035 332 I HA 0.033 4.200 4.170 -0.005 0.000 0.271 332 I C 2.352 178.310 176.117 -0.264 0.000 1.190 332 I CA 0.440 61.606 61.300 -0.224 0.000 1.472 332 I CB -0.167 37.744 38.000 -0.147 0.000 1.116 332 I HN 0.104 nan 8.210 nan 0.000 0.443 333 R N 1.143 121.389 120.500 -0.423 0.000 2.103 333 R HA -0.175 4.162 4.340 -0.005 0.000 0.242 333 R C -0.617 175.499 176.300 -0.306 0.000 1.142 333 R CA 2.006 57.788 56.100 -0.531 0.000 0.960 333 R CB -1.374 28.341 30.300 -0.974 0.000 0.858 333 R HN 0.210 nan 8.270 nan 0.000 0.439 334 P HA -0.173 nan 4.420 nan 0.000 0.216 334 P C 0.970 178.192 177.300 -0.130 0.000 1.150 334 P CA 1.505 64.503 63.100 -0.171 0.000 0.843 334 P CB -0.073 31.543 31.700 -0.140 0.000 0.787 335 I N -1.593 118.893 120.570 -0.140 0.000 2.226 335 I HA -0.236 3.931 4.170 -0.005 0.000 0.245 335 I C 2.027 178.087 176.117 -0.095 0.000 1.100 335 I CA 1.662 62.895 61.300 -0.111 0.000 1.374 335 I CB -1.227 36.658 38.000 -0.191 0.000 1.057 335 I HN 0.006 nan 8.210 nan 0.000 0.413 336 T N 0.058 114.556 114.554 -0.093 0.000 2.812 336 T HA -0.138 4.209 4.350 -0.005 0.000 0.264 336 T C 1.535 176.199 174.700 -0.061 0.000 1.042 336 T CA 1.363 63.405 62.100 -0.097 0.000 1.140 336 T CB -0.261 68.545 68.868 -0.103 0.000 0.870 336 T HN 0.285 nan 8.240 nan 0.000 0.445 337 D N 1.117 121.489 120.400 -0.047 0.000 2.104 337 D HA -0.065 4.572 4.640 -0.005 0.000 0.194 337 D C 2.404 178.671 176.300 -0.055 0.000 0.994 337 D CA 1.050 55.028 54.000 -0.037 0.000 0.830 337 D CB -0.211 40.545 40.800 -0.073 0.000 0.959 337 D HN 0.316 nan 8.370 nan 0.000 0.452 338 R N -0.050 120.405 120.500 -0.076 0.000 2.081 338 R HA -0.078 4.259 4.340 -0.005 0.000 0.235 338 R C 2.540 178.778 176.300 -0.103 0.000 1.131 338 R CA 0.931 56.979 56.100 -0.086 0.000 0.960 338 R CB -0.773 29.474 30.300 -0.089 0.000 0.856 338 R HN 0.250 nan 8.270 nan 0.000 0.436 339 C N 0.985 120.223 119.300 -0.103 0.000 2.432 339 C HA -0.133 4.324 4.460 -0.005 0.000 0.277 339 C C 2.847 177.770 174.990 -0.113 0.000 1.249 339 C CA 1.113 60.056 59.018 -0.126 0.000 1.725 339 C CB -0.774 26.899 27.740 -0.111 0.000 2.028 339 C HN 0.522 nan 8.230 nan 0.000 0.477 340 Q N 0.323 120.084 119.800 -0.065 0.000 2.096 340 Q HA -0.156 4.181 4.340 -0.005 0.000 0.204 340 Q C 2.228 178.204 176.000 -0.039 0.000 0.982 340 Q CA 2.168 57.957 55.803 -0.022 0.000 0.850 340 Q CB -0.291 28.465 28.738 0.030 0.000 0.901 340 Q HN 0.739 nan 8.270 nan 0.000 0.422 341 A N 0.712 123.497 122.820 -0.057 0.000 1.855 341 A HA -0.154 4.163 4.320 -0.005 0.000 0.215 341 A C 1.989 179.515 177.584 -0.096 0.000 1.191 341 A CA 1.279 53.277 52.037 -0.065 0.000 0.613 341 A CB -0.794 18.169 19.000 -0.063 0.000 0.829 341 A HN 0.476 nan 8.150 nan 0.000 0.442 342 L N -0.109 121.024 121.223 -0.150 0.000 2.046 342 L HA -0.094 4.243 4.340 -0.005 0.000 0.208 342 L C 2.607 179.295 176.870 -0.303 0.000 1.077 342 L CA 2.459 57.152 54.840 -0.245 0.000 0.747 342 L CB -0.814 41.032 42.059 -0.355 0.000 0.896 342 L HN 0.358 nan 8.230 nan 0.000 0.432 343 S N -0.811 114.742 115.700 -0.245 0.000 2.382 343 S HA -0.120 4.347 4.470 -0.005 0.000 0.228 343 S C 2.025 176.611 174.600 -0.023 0.000 1.027 343 S CA 1.150 59.253 58.200 -0.162 0.000 0.991 343 S CB -0.689 62.452 63.200 -0.098 0.000 0.823 343 S HN 0.655 nan 8.310 nan 0.000 0.469 344 G N 1.113 109.894 108.800 -0.032 0.000 2.418 344 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.217 344 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.217 344 G C 1.223 176.115 174.900 -0.014 0.000 1.158 344 G CA 1.049 46.130 45.100 -0.030 0.000 0.771 344 G HN 0.504 nan 8.290 nan 0.000 0.545 345 D N -0.157 120.249 120.400 0.009 0.000 2.117 345 D HA -0.097 4.540 4.640 -0.005 0.000 0.197 345 D C 2.166 178.569 176.300 0.172 0.000 0.987 345 D CA 0.796 54.834 54.000 0.064 0.000 0.829 345 D CB -0.255 40.592 40.800 0.078 0.000 0.961 345 D HN 0.277 nan 8.370 nan 0.000 0.460 346 Y N 1.583 121.853 120.300 -0.050 0.000 2.128 346 Y HA -0.150 4.396 4.550 -0.005 0.000 0.284 346 Y C 2.559 178.480 175.900 0.034 0.000 1.154 346 Y CA 0.529 58.605 58.100 -0.040 0.000 1.149 346 Y CB -1.044 37.368 38.460 -0.079 0.000 0.976 346 Y HN -0.083 nan 8.280 nan 0.000 0.505 347 A N -0.054 122.908 122.820 0.236 0.000 1.865 347 A HA -0.162 4.155 4.320 -0.005 0.000 0.217 347 A C 2.529 180.239 177.584 0.210 0.000 1.191 347 A CA 2.318 54.501 52.037 0.243 0.000 0.623 347 A CB -1.336 17.815 19.000 0.251 0.000 0.826 347 A HN 0.395 nan 8.150 nan 0.000 0.444 348 A N -0.135 122.755 122.820 0.115 0.000 1.933 348 A HA -0.162 4.155 4.320 -0.005 0.000 0.218 348 A C 1.693 179.325 177.584 0.079 0.000 1.175 348 A CA 1.685 53.766 52.037 0.074 0.000 0.628 348 A CB -0.474 18.511 19.000 -0.024 0.000 0.814 348 A HN 0.569 nan 8.150 nan 0.000 0.444 349 N N -0.709 118.023 118.700 0.054 0.000 2.270 349 N HA 0.055 4.792 4.740 -0.005 0.000 0.198 349 N C -0.337 175.172 175.510 -0.002 0.000 1.117 349 N CA 0.243 53.298 53.050 0.009 0.000 0.845 349 N CB 0.095 38.559 38.487 -0.038 0.000 0.980 349 N HN 0.443 nan 8.380 nan 0.000 0.486 350 R N -0.199 120.350 120.500 0.082 0.000 3.627 350 R HA -0.160 4.177 4.340 -0.005 0.000 0.281 350 R C 0.664 176.830 176.300 -0.224 0.000 1.140 350 R CA 0.480 56.631 56.100 0.086 0.000 0.761 350 R CB -2.568 27.869 30.300 0.228 0.000 1.181 350 R HN 0.100 nan 8.270 nan 0.000 0.472 351 S N 0.602 116.147 115.700 -0.259 0.000 2.402 351 S HA -0.133 4.334 4.470 -0.005 0.000 0.233 351 S C 1.869 176.150 174.600 -0.532 0.000 1.030 351 S CA 1.403 59.315 58.200 -0.479 0.000 1.003 351 S CB -0.022 62.672 63.200 -0.844 0.000 0.813 351 S HN 0.390 nan 8.310 nan 0.000 0.477 352 L N 1.883 122.859 121.223 -0.412 0.000 2.265 352 L HA -0.104 4.233 4.340 -0.005 0.000 0.215 352 L C 2.539 179.101 176.870 -0.515 0.000 1.117 352 L CA 1.196 55.871 54.840 -0.275 0.000 0.782 352 L CB -0.738 41.412 42.059 0.152 0.000 0.914 352 L HN 0.438 nan 8.230 nan 0.000 0.441 353 S N -0.855 114.170 115.700 -1.124 0.000 2.507 353 S HA -0.133 4.334 4.470 -0.005 0.000 0.235 353 S C 1.741 176.017 174.600 -0.541 0.000 0.988 353 S CA 0.593 57.942 58.200 -1.419 0.000 0.944 353 S CB -0.162 62.129 63.200 -1.515 0.000 0.762 353 S HN 0.440 nan 8.310 nan 0.000 0.526 354 K N 0.944 121.120 120.400 -0.373 0.000 2.314 354 K HA 0.324 4.641 4.320 -0.005 0.000 0.198 354 K C 1.113 177.642 176.600 -0.118 0.000 1.045 354 K CA 0.376 56.543 56.287 -0.199 0.000 0.988 354 K CB -0.174 32.211 32.500 -0.190 0.000 0.783 354 K HN 0.543 nan 8.250 nan 0.000 0.484 355 G N 1.713 110.447 108.800 -0.110 0.000 2.781 355 G HA2 -0.252 3.706 3.960 -0.005 0.000 0.683 355 G HA3 -0.252 3.706 3.960 -0.005 0.000 0.683 355 G C -0.720 174.175 174.900 -0.008 0.000 1.390 355 G CA -0.366 44.737 45.100 0.005 0.000 0.850 355 G HN 0.511 nan 8.290 nan 0.000 0.557 359 T N -2.143 112.464 114.554 0.089 0.000 2.732 359 T HA 0.335 4.682 4.350 -0.005 0.000 0.287 359 T C -1.809 172.909 174.700 0.030 0.000 0.993 359 T CA -1.485 60.651 62.100 0.061 0.000 0.966 359 T CB 1.279 70.167 68.868 0.033 0.000 1.047 359 T HN -0.011 nan 8.240 nan 0.000 0.527 360 P HA -0.055 nan 4.420 nan 0.000 0.215 360 P C 1.714 178.984 177.300 -0.050 0.000 1.153 360 P CA 1.673 64.769 63.100 -0.006 0.000 0.853 360 P CB -0.384 31.310 31.700 -0.010 0.000 0.788 361 A N -0.010 122.773 122.820 -0.062 0.000 1.877 361 A HA -0.134 4.183 4.320 -0.005 0.000 0.216 361 A C 2.332 179.830 177.584 -0.143 0.000 1.186 361 A CA 2.202 54.180 52.037 -0.098 0.000 0.620 361 A CB -1.660 17.289 19.000 -0.086 0.000 0.822 361 A HN 0.193 nan 8.150 nan 0.000 0.443 362 A N -1.329 121.393 122.820 -0.162 0.000 2.019 362 A HA 0.059 4.376 4.320 -0.005 0.000 0.219 362 A C 1.713 179.153 177.584 -0.240 0.000 1.164 362 A CA 1.471 53.343 52.037 -0.275 0.000 0.644 362 A CB -0.319 18.491 19.000 -0.317 0.000 0.805 362 A HN 0.395 nan 8.150 nan 0.000 0.449 363 L N -0.174 120.952 121.223 -0.162 0.000 2.611 363 L HA 0.134 4.471 4.340 -0.005 0.000 0.229 363 L C 1.817 178.625 176.870 -0.104 0.000 1.137 363 L CA 0.817 55.540 54.840 -0.196 0.000 0.901 363 L CB -0.613 41.368 42.059 -0.130 0.000 1.098 363 L HN 0.582 nan 8.230 nan 0.000 0.456 364 E N 0.325 120.476 120.200 -0.082 0.000 2.049 364 E HA -0.291 4.056 4.350 -0.005 0.000 0.198 364 E C 2.106 178.793 176.600 0.146 0.000 1.007 364 E CA 1.637 58.036 56.400 -0.001 0.000 0.809 364 E CB 0.202 29.861 29.700 -0.069 0.000 0.749 364 E HN 0.481 nan 8.360 nan 0.000 0.450 365 A N 0.958 123.804 122.820 0.042 0.000 1.933 365 A HA -0.059 4.258 4.320 -0.005 0.000 0.218 365 A C 2.349 180.009 177.584 0.128 0.000 1.175 365 A CA 1.749 53.837 52.037 0.085 0.000 0.628 365 A CB -0.638 18.348 19.000 -0.024 0.000 0.814 365 A HN 0.421 nan 8.150 nan 0.000 0.444 366 A N -0.150 122.668 122.820 -0.003 0.000 1.969 366 A HA -0.125 4.192 4.320 -0.005 0.000 0.218 366 A C 2.176 179.929 177.584 0.282 0.000 1.169 366 A CA 1.357 53.423 52.037 0.049 0.000 0.635 366 A CB -0.389 18.450 19.000 -0.268 0.000 0.810 366 A HN 0.560 nan 8.150 nan 0.000 0.445 367 R N -2.334 118.333 120.500 0.279 0.000 2.236 367 R HA 0.007 4.344 4.340 -0.005 0.000 0.208 367 R C 0.132 176.727 176.300 0.492 0.000 1.036 367 R CA 0.112 56.430 56.100 0.364 0.000 1.001 367 R CB -0.233 30.257 30.300 0.317 0.000 0.896 367 R HN 0.557 nan 8.270 nan 0.000 0.464 368 Y N 2.296 122.770 120.300 0.290 0.000 2.526 368 Y HA -0.040 4.507 4.550 -0.005 0.000 0.330 368 Y C -0.251 175.712 175.900 0.105 0.000 1.156 368 Y CA -0.824 57.270 58.100 -0.011 0.000 1.419 368 Y CB 0.413 38.768 38.460 -0.176 0.000 1.250 368 Y HN -0.116 nan 8.280 nan 0.000 0.540 369 D N 9.041 129.043 120.400 -0.664 0.000 2.472 369 D HA 0.255 4.892 4.640 -0.005 0.000 0.234 369 D C -1.979 173.777 176.300 -0.906 0.000 1.088 369 D CA -2.641 51.055 54.000 -0.507 0.000 0.882 369 D CB 1.390 42.133 40.800 -0.095 0.000 1.037 369 D HN 0.355 nan 8.370 nan 0.000 0.520 370 P HA -0.134 nan 4.420 nan 0.000 0.221 370 P C 1.536 178.798 177.300 -0.064 0.000 1.145 370 P CA 0.657 63.572 63.100 -0.309 0.000 0.795 370 P CB 0.529 32.244 31.700 0.024 0.000 0.775 371 L N -0.657 120.487 121.223 -0.132 0.000 2.072 371 L HA -0.020 4.317 4.340 -0.005 0.000 0.205 371 L C 2.728 179.604 176.870 0.011 0.000 1.079 371 L CA 1.451 56.288 54.840 -0.004 0.000 0.752 371 L CB -0.677 41.340 42.059 -0.069 0.000 0.906 371 L HN -0.088 nan 8.230 nan 0.000 0.436 372 R N -0.208 120.257 120.500 -0.058 0.000 2.290 372 R HA 0.157 4.494 4.340 -0.005 0.000 0.197 372 R C 0.025 176.306 176.300 -0.031 0.000 0.913 372 R CA -0.192 55.892 56.100 -0.027 0.000 1.040 372 R CB 0.354 30.636 30.300 -0.030 0.000 0.992 372 R HN 0.144 nan 8.270 nan 0.000 0.500 373 R N 0.012 120.448 120.500 -0.108 0.000 3.332 373 R HA -0.131 4.206 4.340 -0.005 0.000 0.263 373 R C -0.900 175.420 176.300 0.034 0.000 1.053 373 R CA 0.552 56.643 56.100 -0.015 0.000 0.705 373 R CB -1.926 28.449 30.300 0.124 0.000 1.166 373 R HN 0.099 nan 8.270 nan 0.000 0.427 374 V N -0.412 119.427 119.914 -0.124 0.000 3.206 374 V HA 0.576 4.693 4.120 -0.005 0.000 0.305 374 V C -1.194 174.850 176.094 -0.083 0.000 1.257 374 V CA -1.079 61.216 62.300 -0.008 0.000 1.057 374 V CB 2.054 33.897 31.823 0.033 0.000 1.075 374 V HN 0.183 nan 8.190 nan 0.000 0.443 375 Y N 1.933 122.324 120.300 0.152 0.000 2.323 375 Y HA 0.704 5.251 4.550 -0.005 0.000 0.331 375 Y C 0.706 176.642 175.900 0.059 0.000 1.092 375 Y CA 0.526 58.719 58.100 0.155 0.000 1.150 375 Y CB 1.956 40.505 38.460 0.148 0.000 1.200 375 Y HN 0.666 nan 8.280 nan 0.000 0.472 376 S N 1.048 116.862 115.700 0.190 0.000 2.837 376 S HA 0.442 4.910 4.470 -0.005 0.000 0.314 376 S C -1.662 172.948 174.600 0.016 0.000 1.098 376 S CA -0.762 57.425 58.200 -0.022 0.000 0.903 376 S CB 0.257 63.361 63.200 -0.159 0.000 1.310 376 S HN 0.679 nan 8.310 nan 0.000 0.581 377 W N 1.521 122.763 121.300 -0.097 0.000 6.860 377 W HA -0.103 4.554 4.660 -0.004 0.000 0.428 377 W C -2.265 174.250 176.519 -0.007 0.000 1.769 377 W CA -0.295 57.014 57.345 -0.061 0.000 1.101 377 W CB -1.910 27.483 29.460 -0.111 0.000 2.946 377 W HN 0.376 nan 8.180 nan 0.000 1.441 378 P HA -0.071 nan 4.420 nan 0.000 0.267 378 P C 0.333 177.703 177.300 0.117 0.000 1.200 378 P CA 0.676 63.827 63.100 0.085 0.000 0.772 378 P CB 0.914 32.633 31.700 0.032 0.000 0.855 379 Q N 0.000 119.854 119.800 0.091 0.000 2.315 379 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 379 Q CA 0.000 55.860 55.803 0.095 0.000 1.022 379 Q CB 0.000 28.792 28.738 0.090 0.000 1.108 379 Q HN 0.000 nan 8.270 nan 0.000 0.481