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 2vir_1_C DATA FIRST_RESID 43 DATA SEQUENCE VQSSSTGKIc NNPHRILDGI DcTLIDALLG DPHcDVFQDE TWDLFVERSK DATA SEQUENCE AFSNcYPYDV PDYASLRSLV ASSGTLEFIT EGFTWTGVTQ NGGSNAcKRG DATA SEQUENCE PGSGFFSRLN WLTKSGSTYP VLDVTMPNND NFDKLYIWGI HHPSTNQEQT DATA SEQUENCE SLYVQASGRV TVSTRRSQQT IIPNIGSRPW VRGLSSRISI YWTIVKPGDV DATA SEQUENCE LVINSNGNLI APRGYFKMRT GKSSIMRSDA PIDTcISEcI TPDGSIPNDK DATA SEQUENCE PFQNVNKITY GAcPKYV 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 43 V HA 0.000 nan 4.120 nan 0.000 0.244 43 V C 0.000 176.139 176.094 0.075 0.000 1.182 43 V CA 0.000 62.353 62.300 0.088 0.000 1.235 43 V CB 0.000 31.849 31.823 0.044 0.000 1.184 44 Q N 2.293 122.147 119.800 0.091 0.000 2.294 44 Q HA 0.747 5.087 4.340 -0.000 0.000 0.257 44 Q C 0.296 176.342 176.000 0.076 0.000 0.955 44 Q CA 0.786 56.633 55.803 0.074 0.000 0.936 44 Q CB 1.514 30.298 28.738 0.076 0.000 1.188 44 Q HN 1.386 nan 8.270 nan 0.000 0.420 45 S N 1.464 117.201 115.700 0.060 0.000 2.794 45 S HA 0.496 4.966 4.470 -0.000 0.000 0.244 45 S C -0.937 173.693 174.600 0.051 0.000 1.045 45 S CA -0.236 58.000 58.200 0.060 0.000 1.114 45 S CB -0.312 62.916 63.200 0.047 0.000 1.085 45 S HN 0.553 nan 8.310 nan 0.000 0.488 46 S N -0.058 115.673 115.700 0.050 0.000 2.560 46 S HA 0.705 5.175 4.470 -0.000 0.000 0.283 46 S C -0.852 173.772 174.600 0.041 0.000 1.141 46 S CA -0.614 57.611 58.200 0.041 0.000 0.902 46 S CB 1.372 64.593 63.200 0.033 0.000 1.104 46 S HN 0.309 nan 8.310 nan 0.000 0.454 47 S N 0.981 116.703 115.700 0.037 0.000 2.578 47 S HA 0.633 5.103 4.470 -0.000 0.000 0.301 47 S C 1.353 175.971 174.600 0.030 0.000 1.091 47 S CA 0.040 58.261 58.200 0.035 0.000 1.032 47 S CB 1.051 64.271 63.200 0.034 0.000 1.064 47 S HN 0.918 nan 8.310 nan 0.000 0.508 48 T N 2.058 116.630 114.554 0.029 0.000 2.652 48 T HA 0.188 4.538 4.350 -0.000 0.000 0.267 48 T C 1.550 176.264 174.700 0.023 0.000 1.039 48 T CA 1.308 63.423 62.100 0.025 0.000 1.153 48 T CB -0.863 68.021 68.868 0.026 0.000 0.863 48 T HN 1.583 nan 8.240 nan 0.000 0.428 49 G N 0.740 109.555 108.800 0.024 0.000 2.367 49 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.181 49 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.181 49 G C 0.008 174.920 174.900 0.020 0.000 1.000 49 G CA -0.257 44.855 45.100 0.021 0.000 0.693 49 G HN 0.611 nan 8.290 nan 0.000 0.480 50 K N -0.166 120.248 120.400 0.023 0.000 2.245 50 K HA 0.828 5.148 4.320 -0.000 0.000 0.234 50 K C -0.533 176.084 176.600 0.029 0.000 1.021 50 K CA -0.900 55.400 56.287 0.022 0.000 0.898 50 K CB 1.967 34.480 32.500 0.021 0.000 1.163 50 K HN 0.077 nan 8.250 nan 0.000 0.459 51 I N 1.733 122.320 120.570 0.029 0.000 2.420 51 I HA 0.166 4.336 4.170 -0.000 0.000 0.282 51 I C -0.607 175.539 176.117 0.047 0.000 1.019 51 I CA -0.840 60.485 61.300 0.040 0.000 1.130 51 I CB 1.331 39.347 38.000 0.027 0.000 1.262 51 I HN 0.598 nan 8.210 nan 0.000 0.454 52 c N 5.592 124.230 118.600 0.064 0.000 2.648 52 c HA -0.020 4.550 4.570 -0.000 0.000 0.415 52 c C 2.066 176.201 174.090 0.075 0.000 1.366 52 c CA -0.615 55.752 56.329 0.062 0.000 1.756 52 c CB -0.480 42.067 42.510 0.062 0.000 2.549 52 c HN 0.815 nan 8.230 nan 0.000 0.597 53 N N 2.911 121.644 118.700 0.054 0.000 2.364 53 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 53 N C 0.006 175.556 175.510 0.066 0.000 1.022 53 N CA 1.257 54.340 53.050 0.055 0.000 0.883 53 N CB -0.213 38.294 38.487 0.034 0.000 0.965 53 N HN 0.660 nan 8.380 nan 0.000 0.438 54 N N 0.190 118.924 118.700 0.057 0.000 2.272 54 N HA 0.282 5.022 4.740 -0.000 0.000 0.305 54 N C -2.291 173.234 175.510 0.026 0.000 1.103 54 N CA -1.277 51.794 53.050 0.036 0.000 0.791 54 N CB 2.936 41.431 38.487 0.013 0.000 1.356 54 N HN 0.041 nan 8.380 nan 0.000 0.486 55 P HA 0.160 nan 4.420 nan 0.000 0.275 55 P C -0.683 176.580 177.300 -0.061 0.000 1.310 55 P CA 0.206 63.251 63.100 -0.092 0.000 0.904 55 P CB 0.333 31.928 31.700 -0.175 0.000 1.381 56 H N 0.539 119.677 119.070 0.113 0.000 2.548 56 H HA 0.352 4.908 4.556 -0.000 0.000 0.331 56 H C 0.637 176.038 175.328 0.121 0.000 1.093 56 H CA -0.512 55.636 56.048 0.167 0.000 1.367 56 H CB 0.732 30.687 29.762 0.322 0.000 1.455 56 H HN -0.187 nan 8.280 nan 0.000 0.519 57 R N 3.569 124.208 120.500 0.231 0.000 2.413 57 R HA 0.091 4.431 4.340 -0.000 0.000 0.333 57 R C -1.063 175.336 176.300 0.165 0.000 1.074 57 R CA 0.174 56.371 56.100 0.161 0.000 0.982 57 R CB -0.760 29.622 30.300 0.137 0.000 0.981 57 R HN 0.604 nan 8.270 nan 0.000 0.452 58 I N 5.984 126.625 120.570 0.119 0.000 2.297 58 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 58 I C -0.577 175.540 176.117 -0.000 0.000 1.033 58 I CA -0.960 60.372 61.300 0.054 0.000 1.253 58 I CB 1.135 39.157 38.000 0.036 0.000 1.396 58 I HN 0.486 nan 8.210 nan 0.000 0.476 59 L N 7.720 128.903 121.223 -0.066 0.000 2.255 59 L HA 0.358 4.698 4.340 -0.000 0.000 0.289 59 L C -0.278 176.275 176.870 -0.529 0.000 1.046 59 L CA -0.049 54.662 54.840 -0.216 0.000 0.816 59 L CB 0.771 42.724 42.059 -0.176 0.000 1.197 59 L HN 0.400 nan 8.230 nan 0.000 0.427 60 D N 3.223 123.435 120.400 -0.313 0.000 2.316 60 D HA 0.257 4.897 4.640 -0.000 0.000 0.245 60 D C 1.114 177.220 176.300 -0.324 0.000 1.171 60 D CA 0.141 53.948 54.000 -0.321 0.000 0.856 60 D CB 1.785 42.509 40.800 -0.128 0.000 1.090 60 D HN 0.718 nan 8.370 nan 0.000 0.476 61 G N 4.229 112.635 108.800 -0.657 0.000 2.848 61 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.208 61 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.208 61 G C 1.349 176.214 174.900 -0.059 0.000 1.152 61 G CA 0.099 44.822 45.100 -0.629 0.000 0.789 61 G HN 0.618 nan 8.290 nan 0.000 0.531 62 I N 1.547 122.110 120.570 -0.013 0.000 4.907 62 I HA -0.339 3.831 4.170 -0.000 0.000 0.038 62 I C 1.462 177.610 176.117 0.051 0.000 0.635 62 I CA 2.205 63.535 61.300 0.051 0.000 0.208 62 I CB -1.674 36.391 38.000 0.107 0.000 0.321 62 I HN 0.487 nan 8.210 nan 0.000 0.150 63 D N 2.167 122.624 120.400 0.094 0.000 2.325 63 D HA 0.196 4.836 4.640 -0.000 0.000 0.225 63 D C 0.186 176.453 176.300 -0.056 0.000 1.096 63 D CA -0.053 54.014 54.000 0.110 0.000 0.844 63 D CB -0.359 40.629 40.800 0.314 0.000 0.925 63 D HN 0.399 nan 8.370 nan 0.000 0.513 64 c N 1.086 119.603 118.600 -0.138 0.000 2.382 64 c HA 0.718 5.288 4.570 -0.000 0.000 0.327 64 c C 0.813 174.798 174.090 -0.174 0.000 1.250 64 c CA -0.564 55.609 56.329 -0.260 0.000 1.707 64 c CB 1.047 43.371 42.510 -0.309 0.000 2.272 64 c HN 0.475 nan 8.230 nan 0.000 0.506 65 T N 0.637 115.117 114.554 -0.123 0.000 2.814 65 T HA 0.313 4.663 4.350 -0.000 0.000 0.284 65 T C 1.230 175.778 174.700 -0.254 0.000 0.998 65 T CA -0.595 61.446 62.100 -0.099 0.000 0.935 65 T CB 0.494 69.341 68.868 -0.036 0.000 1.167 65 T HN 0.574 nan 8.240 nan 0.000 0.545 66 L N -0.033 120.902 121.223 -0.480 0.000 1.961 66 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 66 L C 2.652 179.224 176.870 -0.496 0.000 1.072 66 L CA 1.342 55.690 54.840 -0.820 0.000 0.749 66 L CB -0.477 40.930 42.059 -1.087 0.000 0.889 66 L HN 0.636 nan 8.230 nan 0.000 0.432 67 I N -0.005 120.323 120.570 -0.403 0.000 2.300 67 I HA -0.351 3.819 4.170 -0.000 0.000 0.252 67 I C 2.047 178.014 176.117 -0.249 0.000 1.119 67 I CA 1.518 62.612 61.300 -0.342 0.000 1.384 67 I CB -1.243 36.556 38.000 -0.335 0.000 1.062 67 I HN 0.414 nan 8.210 nan 0.000 0.426 68 D N 0.992 121.299 120.400 -0.154 0.000 2.123 68 D HA -0.041 4.599 4.640 -0.000 0.000 0.200 68 D C 2.309 178.538 176.300 -0.119 0.000 0.976 68 D CA 1.450 55.392 54.000 -0.098 0.000 0.831 68 D CB 0.085 40.876 40.800 -0.015 0.000 0.974 68 D HN 0.316 nan 8.370 nan 0.000 0.469 69 A N 0.687 123.407 122.820 -0.168 0.000 1.930 69 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 69 A C 2.161 179.702 177.584 -0.072 0.000 1.175 69 A CA 0.853 52.832 52.037 -0.096 0.000 0.627 69 A CB -0.595 18.284 19.000 -0.201 0.000 0.815 69 A HN 0.227 nan 8.150 nan 0.000 0.443 70 L N -0.288 120.825 121.223 -0.183 0.000 2.005 70 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 70 L C 2.302 179.119 176.870 -0.087 0.000 1.072 70 L CA 1.774 56.504 54.840 -0.184 0.000 0.744 70 L CB -0.434 41.388 42.059 -0.395 0.000 0.895 70 L HN 0.385 nan 8.230 nan 0.000 0.433 71 L N -0.295 120.790 121.223 -0.229 0.000 2.141 71 L HA 0.087 4.427 4.340 -0.000 0.000 0.209 71 L C 1.106 177.907 176.870 -0.114 0.000 1.094 71 L CA 0.721 55.373 54.840 -0.313 0.000 0.763 71 L CB -0.767 40.805 42.059 -0.811 0.000 0.908 71 L HN 0.588 nan 8.230 nan 0.000 0.437 72 G N 0.778 109.564 108.800 -0.024 0.000 2.842 72 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.242 72 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.242 72 G C -0.373 174.632 174.900 0.176 0.000 1.135 72 G CA -0.427 44.718 45.100 0.075 0.000 1.048 72 G HN 0.222 nan 8.290 nan 0.000 0.530 73 D N 0.684 121.188 120.400 0.174 0.000 2.390 73 D HA 0.242 4.882 4.640 -0.000 0.000 0.249 73 D C -0.256 176.151 176.300 0.178 0.000 1.144 73 D CA -1.510 52.620 54.000 0.217 0.000 0.880 73 D CB 1.304 42.257 40.800 0.254 0.000 1.182 73 D HN 0.107 nan 8.370 nan 0.000 0.451 74 P HA -0.220 nan 4.420 nan 0.000 0.220 74 P C 0.919 178.325 177.300 0.177 0.000 1.155 74 P CA 1.479 64.649 63.100 0.117 0.000 0.880 74 P CB -0.108 31.636 31.700 0.072 0.000 0.790 75 H N -2.263 116.819 119.070 0.021 0.000 2.547 75 H HA 0.179 4.735 4.556 0.000 0.000 0.274 75 H C 0.163 175.523 175.328 0.053 0.000 1.024 75 H CA 0.153 56.216 56.048 0.025 0.000 1.155 75 H CB -1.148 28.622 29.762 0.013 0.000 1.344 75 H HN 0.154 nan 8.280 nan 0.000 0.598 76 c N 0.266 118.853 118.600 -0.022 0.000 3.115 76 c HA 0.179 4.749 4.570 -0.000 0.000 0.277 76 c C 1.363 175.519 174.090 0.111 0.000 1.460 76 c CA -0.568 55.799 56.329 0.062 0.000 1.789 76 c CB 0.111 42.643 42.510 0.036 0.000 2.674 76 c HN 0.346 nan 8.230 nan 0.000 0.582 77 D N 2.180 122.612 120.400 0.053 0.000 2.221 77 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 77 D C 2.203 178.500 176.300 -0.005 0.000 0.982 77 D CA 1.303 55.330 54.000 0.044 0.000 0.857 77 D CB -0.024 40.800 40.800 0.040 0.000 0.934 77 D HN 0.453 nan 8.370 nan 0.000 0.475 78 V N -1.348 118.502 119.914 -0.108 0.000 2.594 78 V HA -0.180 3.940 4.120 -0.000 0.000 0.253 78 V C 1.740 177.649 176.094 -0.309 0.000 1.069 78 V CA 1.146 63.291 62.300 -0.259 0.000 1.082 78 V CB -1.091 30.460 31.823 -0.452 0.000 0.680 78 V HN -0.003 nan 8.190 nan 0.000 0.469 79 F N 0.474 120.424 119.950 0.001 0.000 2.811 79 F HA 0.249 4.776 4.527 -0.000 0.000 0.301 79 F C 1.489 177.338 175.800 0.081 0.000 1.151 79 F CA -0.375 57.644 58.000 0.032 0.000 1.412 79 F CB -0.666 38.346 39.000 0.020 0.000 1.113 79 F HN 0.209 nan 8.300 nan 0.000 0.579 80 Q N 0.839 120.746 119.800 0.177 0.000 2.315 80 Q HA -0.080 4.260 4.340 -0.000 0.000 0.289 80 Q C 0.333 176.441 176.000 0.180 0.000 1.044 80 Q CA 0.405 56.312 55.803 0.174 0.000 0.920 80 Q CB 0.282 29.089 28.738 0.114 0.000 1.214 80 Q HN 0.215 nan 8.270 nan 0.000 0.392 81 D N 0.782 121.314 120.400 0.220 0.000 3.059 81 D HA -0.191 4.449 4.640 -0.000 0.000 0.222 81 D C -0.119 176.307 176.300 0.210 0.000 1.185 81 D CA 1.383 55.503 54.000 0.200 0.000 0.904 81 D CB -0.503 40.377 40.800 0.132 0.000 1.122 81 D HN 0.581 nan 8.370 nan 0.000 0.410 82 E N -0.548 119.816 120.200 0.274 0.000 2.410 82 E HA 0.437 4.787 4.350 -0.000 0.000 0.255 82 E C -0.015 176.829 176.600 0.407 0.000 1.194 82 E CA 0.263 56.853 56.400 0.316 0.000 0.955 82 E CB 0.724 30.654 29.700 0.382 0.000 0.988 82 E HN 0.010 nan 8.360 nan 0.000 0.461 83 T N 1.530 116.325 114.554 0.401 0.000 2.868 83 T HA 0.680 5.030 4.350 -0.000 0.000 0.306 83 T C -1.924 173.005 174.700 0.381 0.000 1.224 83 T CA -0.408 61.853 62.100 0.269 0.000 1.012 83 T CB 0.306 69.212 68.868 0.063 0.000 1.221 83 T HN 0.572 nan 8.240 nan 0.000 0.499 84 W N 1.686 123.023 121.300 0.061 0.000 2.989 84 W HA 0.647 5.307 4.660 0.000 0.000 0.344 84 W C -0.768 175.757 176.519 0.011 0.000 1.233 84 W CA -0.708 56.661 57.345 0.041 0.000 1.187 84 W CB 0.126 29.621 29.460 0.058 0.000 1.443 84 W HN 0.396 nan 8.180 nan 0.000 0.573 85 D N 0.327 120.777 120.400 0.082 0.000 2.431 85 D HA 0.147 4.787 4.640 -0.000 0.000 0.235 85 D C -0.467 175.719 176.300 -0.189 0.000 0.980 85 D CA 0.806 54.791 54.000 -0.024 0.000 0.912 85 D CB 0.820 41.720 40.800 0.167 0.000 1.056 85 D HN 0.218 nan 8.370 nan 0.000 0.494 86 L N 0.293 121.512 121.223 -0.008 0.000 2.438 86 L HA 0.443 4.783 4.340 -0.000 0.000 0.270 86 L C -1.938 174.995 176.870 0.106 0.000 0.972 86 L CA -0.857 53.900 54.840 -0.140 0.000 0.831 86 L CB 2.084 43.843 42.059 -0.501 0.000 1.273 86 L HN -0.231 nan 8.230 nan 0.000 0.405 87 F N 6.073 125.897 119.950 -0.210 0.000 2.375 87 F HA 0.652 5.179 4.527 -0.000 0.000 0.361 87 F C -0.934 174.660 175.800 -0.343 0.000 1.117 87 F CA -0.737 56.935 58.000 -0.546 0.000 1.037 87 F CB 1.335 39.607 39.000 -1.213 0.000 1.192 87 F HN 0.218 nan 8.300 nan 0.000 0.452 88 V N 6.126 125.916 119.914 -0.207 0.000 2.406 88 V HA 0.235 4.355 4.120 -0.000 0.000 0.272 88 V C -0.134 175.900 176.094 -0.099 0.000 1.043 88 V CA -0.651 61.587 62.300 -0.103 0.000 0.915 88 V CB 1.029 32.773 31.823 -0.132 0.000 0.988 88 V HN 0.632 nan 8.190 nan 0.000 0.466 89 E N 5.276 125.504 120.200 0.046 0.000 2.167 89 E HA 0.395 4.745 4.350 -0.000 0.000 0.284 89 E C -0.304 176.295 176.600 -0.001 0.000 1.016 89 E CA -0.773 55.659 56.400 0.053 0.000 0.817 89 E CB 1.373 31.113 29.700 0.067 0.000 1.080 89 E HN 0.463 nan 8.360 nan 0.000 0.397 90 R N 1.233 121.724 120.500 -0.014 0.000 2.517 90 R HA 0.253 4.593 4.340 -0.000 0.000 0.250 90 R C 1.048 177.362 176.300 0.023 0.000 1.213 90 R CA -0.507 55.593 56.100 0.000 0.000 1.146 90 R CB -0.000 30.302 30.300 0.004 0.000 1.279 90 R HN 0.389 nan 8.270 nan 0.000 0.597 91 S N 0.532 116.251 115.700 0.032 0.000 2.404 91 S HA -0.017 4.453 4.470 -0.000 0.000 0.223 91 S C 1.547 176.193 174.600 0.077 0.000 1.040 91 S CA 0.669 58.894 58.200 0.043 0.000 0.957 91 S CB 0.034 63.252 63.200 0.030 0.000 0.826 91 S HN 0.388 nan 8.310 nan 0.000 0.491 92 K N 2.389 122.845 120.400 0.093 0.000 2.071 92 K HA -0.122 4.198 4.320 -0.000 0.000 0.217 92 K C 0.851 177.607 176.600 0.261 0.000 1.054 92 K CA 1.052 57.432 56.287 0.155 0.000 0.937 92 K CB -0.698 31.898 32.500 0.161 0.000 0.719 92 K HN 0.396 nan 8.250 nan 0.000 0.454 93 A N 1.611 124.552 122.820 0.203 0.000 2.422 93 A HA -0.021 4.299 4.320 -0.000 0.000 0.299 93 A C -0.030 177.711 177.584 0.261 0.000 0.872 93 A CA 0.946 53.087 52.037 0.173 0.000 1.207 93 A CB -1.193 17.854 19.000 0.078 0.000 0.708 93 A HN 0.372 nan 8.150 nan 0.000 0.356 94 F N 0.895 120.942 119.950 0.162 0.000 2.596 94 F HA 0.723 5.250 4.527 -0.000 0.000 0.311 94 F C 0.006 175.916 175.800 0.182 0.000 1.116 94 F CA -0.821 57.253 58.000 0.124 0.000 0.957 94 F CB 0.601 39.641 39.000 0.067 0.000 1.250 94 F HN 0.320 nan 8.300 nan 0.000 0.444 95 S N 1.416 117.194 115.700 0.129 0.000 2.626 95 S HA 0.361 4.831 4.470 -0.000 0.000 0.257 95 S C -0.183 174.475 174.600 0.096 0.000 1.288 95 S CA -0.395 57.879 58.200 0.123 0.000 0.980 95 S CB 0.481 63.847 63.200 0.277 0.000 0.975 95 S HN 0.820 nan 8.310 nan 0.000 0.577 96 N N -0.849 117.893 118.700 0.070 0.000 2.776 96 N HA 0.216 4.956 4.740 -0.000 0.000 0.215 96 N C -1.135 174.386 175.510 0.018 0.000 1.347 96 N CA -0.023 53.059 53.050 0.052 0.000 1.323 96 N CB 0.156 38.616 38.487 -0.044 0.000 1.547 96 N HN 0.570 nan 8.380 nan 0.000 0.582 97 c N -0.457 118.170 118.600 0.045 0.000 3.258 97 c HA 0.486 5.056 4.570 -0.000 0.000 0.376 97 c C -0.881 173.199 174.090 -0.016 0.000 1.869 97 c CA -0.739 55.533 56.329 -0.096 0.000 1.189 97 c CB -0.091 42.217 42.510 -0.337 0.000 2.230 97 c HN 0.386 nan 8.230 nan 0.000 0.432 98 Y N 2.815 122.944 120.300 -0.285 0.000 2.802 98 Y HA 0.210 4.760 4.550 -0.000 0.000 0.333 98 Y C -1.911 174.142 175.900 0.255 0.000 1.244 98 Y CA -0.219 57.865 58.100 -0.027 0.000 1.558 98 Y CB 0.258 38.652 38.460 -0.110 0.000 1.233 98 Y HN 0.398 nan 8.280 nan 0.000 0.547 99 P HA -0.043 nan 4.420 nan 0.000 0.256 99 P C -1.630 175.947 177.300 0.462 0.000 1.173 99 P CA 0.918 64.162 63.100 0.240 0.000 0.768 99 P CB -0.267 31.458 31.700 0.042 0.000 0.758 100 Y N 1.194 121.635 120.300 0.234 0.000 2.609 100 Y HA 0.760 5.310 4.550 -0.000 0.000 0.342 100 Y C -1.250 174.716 175.900 0.110 0.000 1.058 100 Y CA -2.007 56.214 58.100 0.202 0.000 1.055 100 Y CB 1.370 39.933 38.460 0.171 0.000 1.292 100 Y HN 0.316 nan 8.280 nan 0.000 0.476 101 D N -0.288 120.107 120.400 -0.008 0.000 2.879 101 D HA 0.537 5.177 4.640 -0.000 0.000 0.236 101 D C -1.826 174.491 176.300 0.029 0.000 1.171 101 D CA -0.780 53.137 54.000 -0.138 0.000 0.868 101 D CB 2.242 42.983 40.800 -0.099 0.000 1.598 101 D HN 0.501 nan 8.370 nan 0.000 0.497 102 V N 2.456 122.399 119.914 0.048 0.000 2.275 102 V HA 0.448 4.568 4.120 -0.000 0.000 0.272 102 V C -2.122 173.977 176.094 0.008 0.000 1.028 102 V CA -1.319 61.021 62.300 0.067 0.000 0.810 102 V CB 0.911 32.850 31.823 0.194 0.000 1.043 102 V HN 0.605 nan 8.190 nan 0.000 0.453 103 P HA 0.254 nan 4.420 nan 0.000 0.276 103 P C -0.031 177.205 177.300 -0.107 0.000 1.230 103 P CA 0.364 63.387 63.100 -0.128 0.000 0.776 103 P CB 1.055 32.629 31.700 -0.210 0.000 0.888 104 D N 1.038 121.434 120.400 -0.007 0.000 3.027 104 D HA -0.244 4.396 4.640 -0.000 0.000 0.219 104 D C 0.066 176.445 176.300 0.133 0.000 1.110 104 D CA 0.501 54.534 54.000 0.055 0.000 0.841 104 D CB -2.030 38.776 40.800 0.010 0.000 1.096 104 D HN 0.377 nan 8.370 nan 0.000 0.435 105 Y N 0.706 120.992 120.300 -0.023 0.000 2.060 105 Y HA -0.031 4.519 4.550 -0.000 0.000 0.276 105 Y C 2.435 178.311 175.900 -0.039 0.000 1.127 105 Y CA 2.939 61.017 58.100 -0.036 0.000 1.104 105 Y CB -0.907 37.515 38.460 -0.063 0.000 0.983 105 Y HN 0.164 nan 8.280 nan 0.000 0.483 106 A N -0.925 122.112 122.820 0.363 0.000 2.042 106 A HA -0.277 4.043 4.320 -0.000 0.000 0.222 106 A C 2.473 180.084 177.584 0.046 0.000 1.167 106 A CA 2.335 54.488 52.037 0.193 0.000 0.649 106 A CB -1.323 17.754 19.000 0.128 0.000 0.809 106 A HN 0.574 nan 8.150 nan 0.000 0.457 107 S N -1.051 114.686 115.700 0.061 0.000 2.371 107 S HA -0.011 4.459 4.470 -0.000 0.000 0.221 107 S C 1.939 176.525 174.600 -0.024 0.000 1.036 107 S CA 0.934 59.172 58.200 0.063 0.000 0.965 107 S CB -0.362 62.930 63.200 0.153 0.000 0.845 107 S HN 0.515 nan 8.310 nan 0.000 0.475 108 L N 1.960 123.147 121.223 -0.059 0.000 2.093 108 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 108 L C 2.648 179.251 176.870 -0.445 0.000 1.085 108 L CA 1.855 56.457 54.840 -0.397 0.000 0.755 108 L CB -0.914 40.931 42.059 -0.357 0.000 0.904 108 L HN 0.458 nan 8.230 nan 0.000 0.435 109 R N 0.167 120.432 120.500 -0.392 0.000 2.080 109 R HA -0.199 4.141 4.340 -0.000 0.000 0.236 109 R C 2.521 178.656 176.300 -0.275 0.000 1.137 109 R CA 2.350 58.208 56.100 -0.402 0.000 0.943 109 R CB -0.348 29.743 30.300 -0.349 0.000 0.846 109 R HN 0.612 nan 8.270 nan 0.000 0.431 110 S N 0.852 116.444 115.700 -0.180 0.000 2.368 110 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 110 S C 2.177 176.695 174.600 -0.137 0.000 1.030 110 S CA 1.244 59.372 58.200 -0.120 0.000 0.999 110 S CB -0.703 62.461 63.200 -0.060 0.000 0.844 110 S HN 0.490 nan 8.310 nan 0.000 0.459 111 L N 1.033 122.139 121.223 -0.195 0.000 2.079 111 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 111 L C 2.487 179.226 176.870 -0.218 0.000 1.081 111 L CA 1.414 56.123 54.840 -0.217 0.000 0.752 111 L CB -0.327 41.523 42.059 -0.350 0.000 0.896 111 L HN 0.267 nan 8.230 nan 0.000 0.433 112 V N -0.144 119.607 119.914 -0.273 0.000 2.323 112 V HA -0.225 3.895 4.120 -0.000 0.000 0.244 112 V C 2.783 178.861 176.094 -0.028 0.000 1.041 112 V CA 1.491 63.664 62.300 -0.211 0.000 1.025 112 V CB -0.742 30.885 31.823 -0.327 0.000 0.656 112 V HN 0.594 nan 8.190 nan 0.000 0.451 113 A N -0.094 122.701 122.820 -0.043 0.000 1.903 113 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 113 A C 2.478 180.160 177.584 0.163 0.000 1.191 113 A CA 2.657 54.771 52.037 0.127 0.000 0.638 113 A CB -0.838 18.144 19.000 -0.030 0.000 0.823 113 A HN 0.536 nan 8.150 nan 0.000 0.451 114 S N -0.617 115.090 115.700 0.011 0.000 2.348 114 S HA -0.162 4.308 4.470 -0.000 0.000 0.221 114 S C 2.274 176.808 174.600 -0.109 0.000 1.033 114 S CA 1.412 59.594 58.200 -0.029 0.000 1.010 114 S CB -0.569 62.609 63.200 -0.036 0.000 0.891 114 S HN 0.660 nan 8.310 nan 0.000 0.442 115 S N 0.202 115.824 115.700 -0.129 0.000 2.423 115 S HA -0.125 4.345 4.470 -0.000 0.000 0.238 115 S C 1.741 176.102 174.600 -0.397 0.000 1.028 115 S CA 1.520 59.608 58.200 -0.187 0.000 1.000 115 S CB -0.984 62.131 63.200 -0.141 0.000 0.797 115 S HN 0.893 nan 8.310 nan 0.000 0.487 116 G N -0.107 108.287 108.800 -0.677 0.000 2.205 116 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.269 116 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.269 116 G C 0.333 174.179 174.900 -1.756 0.000 0.977 116 G CA 1.120 45.202 45.100 -1.698 0.000 0.652 116 G HN 0.811 nan 8.290 nan 0.000 0.539 117 T N -1.111 112.939 114.554 -0.839 0.000 2.908 117 T HA 0.628 4.978 4.350 -0.000 0.000 0.290 117 T C 0.210 174.923 174.700 0.021 0.000 1.034 117 T CA -0.554 61.347 62.100 -0.331 0.000 1.010 117 T CB 1.342 70.125 68.868 -0.143 0.000 1.068 117 T HN 0.339 nan 8.240 nan 0.000 0.481 118 L N 2.953 124.350 121.223 0.291 0.000 2.959 118 L HA 0.459 4.799 4.340 -0.000 0.000 0.259 118 L C 0.765 177.908 176.870 0.455 0.000 1.185 118 L CA 0.158 55.248 54.840 0.417 0.000 0.998 118 L CB -0.084 42.254 42.059 0.464 0.000 1.337 118 L HN 0.749 nan 8.230 nan 0.000 0.555 119 E N 0.659 121.042 120.200 0.305 0.000 2.603 119 E HA -0.135 4.215 4.350 -0.000 0.000 0.242 119 E C -0.793 175.932 176.600 0.208 0.000 1.083 119 E CA 0.058 56.587 56.400 0.213 0.000 0.950 119 E CB 0.097 29.853 29.700 0.093 0.000 0.952 119 E HN 0.144 nan 8.360 nan 0.000 0.498 120 F N 5.929 125.854 119.950 -0.042 0.000 2.399 120 F HA 0.371 4.898 4.527 0.000 0.000 0.334 120 F C -0.528 175.068 175.800 -0.340 0.000 1.097 120 F CA -1.026 56.749 58.000 -0.376 0.000 1.076 120 F CB 0.752 39.480 39.000 -0.454 0.000 1.162 120 F HN 0.268 nan 8.300 nan 0.000 0.495 121 I N 5.367 125.045 120.570 -1.488 0.000 2.420 121 I HA 0.145 4.315 4.170 -0.000 0.000 0.282 121 I C 0.062 175.465 176.117 -1.189 0.000 1.019 121 I CA -0.356 60.236 61.300 -1.179 0.000 1.130 121 I CB 0.994 38.071 38.000 -1.539 0.000 1.262 121 I HN 0.540 nan 8.210 nan 0.000 0.454 122 T N 6.070 120.294 114.554 -0.550 0.000 2.903 122 T HA 0.189 4.539 4.350 -0.000 0.000 0.314 122 T C 0.257 174.855 174.700 -0.170 0.000 1.078 122 T CA 0.020 62.009 62.100 -0.185 0.000 1.114 122 T CB 1.045 69.946 68.868 0.056 0.000 0.987 122 T HN 0.471 nan 8.240 nan 0.000 0.548 123 E N -0.338 119.864 120.200 0.004 0.000 2.367 123 E HA 0.433 4.783 4.350 -0.000 0.000 0.273 123 E C -0.032 176.530 176.600 -0.063 0.000 0.903 123 E CA -0.911 55.456 56.400 -0.055 0.000 0.764 123 E CB 1.775 31.427 29.700 -0.079 0.000 1.252 123 E HN 0.716 nan 8.360 nan 0.000 0.446 124 G N 2.186 110.880 108.800 -0.178 0.000 3.102 124 G HA2 0.159 4.119 3.960 -0.000 0.000 0.264 124 G HA3 0.159 4.119 3.960 -0.000 0.000 0.264 124 G C -0.442 174.288 174.900 -0.284 0.000 0.788 124 G CA -0.072 44.931 45.100 -0.160 0.000 2.029 124 G HN 0.181 nan 8.290 nan 0.000 0.608 125 F N 1.291 121.159 119.950 -0.136 0.000 2.471 125 F HA 0.280 4.807 4.527 -0.000 0.000 0.353 125 F C 1.242 176.692 175.800 -0.584 0.000 1.113 125 F CA 0.065 57.811 58.000 -0.423 0.000 1.262 125 F CB 1.371 40.115 39.000 -0.427 0.000 1.146 125 F HN 0.130 nan 8.300 nan 0.000 0.578 126 T N 0.925 115.156 114.554 -0.538 0.000 2.874 126 T HA 0.292 4.642 4.350 -0.000 0.000 0.321 126 T C -1.067 173.369 174.700 -0.439 0.000 1.075 126 T CA -0.594 61.276 62.100 -0.384 0.000 0.966 126 T CB -0.205 68.534 68.868 -0.215 0.000 1.001 126 T HN 0.442 nan 8.240 nan 0.000 0.476 127 W N 2.938 124.278 121.300 0.067 0.000 2.295 127 W HA 0.415 5.075 4.660 -0.000 0.000 0.333 127 W C 0.167 176.677 176.519 -0.015 0.000 0.990 127 W CA -1.040 56.316 57.345 0.018 0.000 1.453 127 W CB 0.565 30.029 29.460 0.006 0.000 1.263 127 W HN 0.543 nan 8.180 nan 0.000 0.380 128 T N -0.071 114.568 114.554 0.143 0.000 2.756 128 T HA 0.638 4.987 4.350 -0.000 0.000 0.290 128 T C 0.822 175.547 174.700 0.041 0.000 0.985 128 T CA -0.019 62.122 62.100 0.069 0.000 0.955 128 T CB 1.515 70.400 68.868 0.029 0.000 0.930 128 T HN 0.827 nan 8.240 nan 0.000 0.451 129 G N 1.757 110.561 108.800 0.006 0.000 2.229 129 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.189 129 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.189 129 G C -0.073 174.753 174.900 -0.123 0.000 1.000 129 G CA -0.073 45.002 45.100 -0.042 0.000 0.663 129 G HN 1.666 nan 8.290 nan 0.000 0.493 130 V N -2.231 117.602 119.914 -0.135 0.000 3.102 130 V HA 0.923 5.043 4.120 -0.000 0.000 0.312 130 V C -0.011 176.001 176.094 -0.136 0.000 1.135 130 V CA -0.468 61.684 62.300 -0.247 0.000 1.022 130 V CB 1.750 33.302 31.823 -0.453 0.000 1.056 130 V HN 0.262 nan 8.190 nan 0.000 0.436 131 T N 3.292 117.754 114.554 -0.153 0.000 2.743 131 T HA 0.410 4.760 4.350 -0.000 0.000 0.293 131 T C 0.130 174.750 174.700 -0.132 0.000 0.945 131 T CA -0.133 61.897 62.100 -0.117 0.000 1.030 131 T CB 0.786 69.574 68.868 -0.133 0.000 0.912 131 T HN 0.850 nan 8.240 nan 0.000 0.483 132 Q N 2.169 121.925 119.800 -0.072 0.000 2.315 132 Q HA 0.308 4.648 4.340 -0.000 0.000 0.166 132 Q C 0.653 176.605 176.000 -0.080 0.000 1.056 132 Q CA -1.017 54.748 55.803 -0.065 0.000 1.061 132 Q CB 0.222 28.988 28.738 0.047 0.000 1.981 132 Q HN 0.550 nan 8.270 nan 0.000 0.530 133 N N -0.082 118.605 118.700 -0.022 0.000 2.628 133 N HA -0.172 4.568 4.740 -0.000 0.000 0.247 133 N C 0.007 175.468 175.510 -0.081 0.000 1.157 133 N CA 0.788 53.832 53.050 -0.010 0.000 0.729 133 N CB -1.410 37.088 38.487 0.019 0.000 1.083 133 N HN 0.700 nan 8.380 nan 0.000 0.554 134 G N -0.713 107.966 108.800 -0.201 0.000 2.647 134 G HA2 0.403 4.363 3.960 -0.000 0.000 0.234 134 G HA3 0.403 4.363 3.960 -0.000 0.000 0.234 134 G C 0.662 175.471 174.900 -0.151 0.000 1.252 134 G CA 0.488 45.332 45.100 -0.426 0.000 0.846 134 G HN 0.467 nan 8.290 nan 0.000 0.589 135 G N -1.538 107.202 108.800 -0.100 0.000 2.600 135 G HA2 0.674 4.634 3.960 -0.000 0.000 0.293 135 G HA3 0.674 4.634 3.960 -0.000 0.000 0.293 135 G C -1.134 173.975 174.900 0.348 0.000 1.408 135 G CA 0.486 45.725 45.100 0.233 0.000 0.782 135 G HN 1.354 nan 8.290 nan 0.000 0.482 136 S N -1.615 114.333 115.700 0.412 0.000 2.607 136 S HA 0.407 4.877 4.470 -0.000 0.000 0.273 136 S C 0.284 175.017 174.600 0.221 0.000 1.148 136 S CA -0.611 57.809 58.200 0.366 0.000 0.833 136 S CB 1.678 65.234 63.200 0.593 0.000 1.130 136 S HN 0.479 nan 8.310 nan 0.000 0.470 137 N N 1.008 119.806 118.700 0.163 0.000 2.459 137 N HA -0.010 4.730 4.740 -0.000 0.000 0.181 137 N C 1.277 176.830 175.510 0.071 0.000 1.046 137 N CA 0.974 54.081 53.050 0.094 0.000 0.904 137 N CB -0.075 38.451 38.487 0.066 0.000 0.964 137 N HN 0.636 nan 8.380 nan 0.000 0.444 138 A N -0.567 122.301 122.820 0.080 0.000 2.278 138 A HA 0.084 4.404 4.320 -0.000 0.000 0.212 138 A C 1.095 178.692 177.584 0.021 0.000 1.213 138 A CA 0.051 52.102 52.037 0.023 0.000 0.840 138 A CB -0.135 18.835 19.000 -0.049 0.000 0.866 138 A HN 0.348 nan 8.150 nan 0.000 0.489 139 c N 0.704 119.333 118.600 0.049 0.000 3.181 139 c HA 0.342 4.912 4.570 -0.000 0.000 0.216 139 c C 0.105 174.217 174.090 0.036 0.000 1.834 139 c CA -0.996 55.331 56.329 -0.002 0.000 1.208 139 c CB -1.582 40.875 42.510 -0.089 0.000 2.103 139 c HN 0.469 nan 8.230 nan 0.000 0.579 140 K N 1.810 122.236 120.400 0.044 0.000 2.469 140 K HA 0.246 4.566 4.320 -0.000 0.000 0.274 140 K C 0.127 176.755 176.600 0.047 0.000 0.983 140 K CA 0.633 56.950 56.287 0.050 0.000 0.974 140 K CB 0.450 32.975 32.500 0.041 0.000 0.913 140 K HN 0.506 nan 8.250 nan 0.000 0.493 141 R N 0.595 121.126 120.500 0.053 0.000 2.522 141 R HA 0.223 4.563 4.340 -0.000 0.000 0.283 141 R C 0.050 176.378 176.300 0.046 0.000 1.074 141 R CA 0.282 56.413 56.100 0.052 0.000 0.925 141 R CB 1.834 32.171 30.300 0.061 0.000 1.205 141 R HN 0.943 nan 8.270 nan 0.000 0.436 142 G N 4.633 113.458 108.800 0.041 0.000 2.565 142 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.295 142 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.295 142 G C -0.957 173.961 174.900 0.030 0.000 1.165 142 G CA 0.239 45.359 45.100 0.034 0.000 0.977 142 G HN 0.551 nan 8.290 nan 0.000 0.546 143 P HA 0.326 nan 4.420 nan 0.000 0.230 143 P C 0.940 178.255 177.300 0.025 0.000 1.168 143 P CA 2.415 65.529 63.100 0.023 0.000 0.793 143 P CB 0.476 32.187 31.700 0.020 0.000 0.851 144 G N -0.568 108.251 108.800 0.032 0.000 2.635 144 G HA2 0.200 4.160 3.960 -0.000 0.000 0.194 144 G HA3 0.200 4.160 3.960 -0.000 0.000 0.194 144 G C -1.255 173.675 174.900 0.050 0.000 1.198 144 G CA -0.335 44.786 45.100 0.035 0.000 0.972 144 G HN -0.051 nan 8.290 nan 0.000 0.520 145 S N 0.194 115.928 115.700 0.057 0.000 2.953 145 S HA 0.397 4.867 4.470 -0.000 0.000 0.348 145 S C 0.572 175.235 174.600 0.105 0.000 1.215 145 S CA 0.700 58.952 58.200 0.086 0.000 1.019 145 S CB 0.088 63.332 63.200 0.074 0.000 0.726 145 S HN 1.335 nan 8.310 nan 0.000 0.503 146 G N 0.879 109.764 108.800 0.142 0.000 2.766 146 G HA2 0.809 4.769 3.960 -0.000 0.000 0.288 146 G HA3 0.809 4.769 3.960 -0.000 0.000 0.288 146 G C -1.518 173.537 174.900 0.259 0.000 1.408 146 G CA -0.626 44.568 45.100 0.157 0.000 0.852 146 G HN 0.509 nan 8.290 nan 0.000 0.487 147 F N -1.875 118.059 119.950 -0.026 0.000 3.052 147 F HA 0.657 5.184 4.527 -0.000 0.000 0.323 147 F C -1.346 174.348 175.800 -0.176 0.000 1.178 147 F CA -1.642 56.270 58.000 -0.147 0.000 0.892 147 F CB 0.955 39.968 39.000 0.021 0.000 1.416 147 F HN 0.394 nan 8.300 nan 0.000 0.488 148 F N 2.213 121.888 119.950 -0.458 0.000 2.543 148 F HA 0.156 4.683 4.527 0.000 0.000 0.375 148 F C 1.687 177.477 175.800 -0.015 0.000 1.075 148 F CA 0.663 58.500 58.000 -0.271 0.000 1.225 148 F CB 0.389 39.120 39.000 -0.450 0.000 1.099 148 F HN 0.434 nan 8.300 nan 0.000 0.561 149 S N 1.990 117.775 115.700 0.142 0.000 2.400 149 S HA -0.214 4.256 4.470 -0.000 0.000 0.232 149 S C 1.723 176.331 174.600 0.013 0.000 1.025 149 S CA 0.869 59.121 58.200 0.087 0.000 0.993 149 S CB -0.224 63.001 63.200 0.043 0.000 0.808 149 S HN 0.578 nan 8.310 nan 0.000 0.478 150 R N 0.659 121.127 120.500 -0.055 0.000 2.335 150 R HA 0.528 4.868 4.340 -0.000 0.000 0.223 150 R C -0.456 175.822 176.300 -0.037 0.000 0.940 150 R CA 0.035 55.975 56.100 -0.266 0.000 1.086 150 R CB -0.369 29.636 30.300 -0.491 0.000 1.073 150 R HN 0.457 nan 8.270 nan 0.000 0.504 151 L N -0.645 120.680 121.223 0.171 0.000 2.354 151 L HA 0.456 4.796 4.340 -0.000 0.000 0.264 151 L C -0.712 176.365 176.870 0.344 0.000 1.008 151 L CA -1.151 53.866 54.840 0.295 0.000 0.819 151 L CB 2.044 44.340 42.059 0.395 0.000 1.339 151 L HN -0.090 nan 8.230 nan 0.000 0.420 152 N N 1.179 120.023 118.700 0.240 0.000 2.531 152 N HA 0.154 4.894 4.740 -0.000 0.000 0.268 152 N C -1.452 174.081 175.510 0.039 0.000 1.023 152 N CA -0.501 52.634 53.050 0.142 0.000 0.896 152 N CB 1.042 39.613 38.487 0.140 0.000 1.233 152 N HN 0.438 nan 8.380 nan 0.000 0.512 153 W N 7.016 128.137 121.300 -0.298 0.000 2.605 153 W HA 0.299 4.959 4.660 0.000 0.000 0.327 153 W C -0.892 175.446 176.519 -0.301 0.000 1.332 153 W CA -0.945 56.142 57.345 -0.430 0.000 1.403 153 W CB -0.266 28.708 29.460 -0.811 0.000 1.452 153 W HN 0.417 nan 8.180 nan 0.000 0.503 154 L N 6.873 128.147 121.223 0.085 0.000 2.379 154 L HA 0.624 4.964 4.340 -0.000 0.000 0.269 154 L C 0.822 177.749 176.870 0.095 0.000 1.084 154 L CA -0.467 54.324 54.840 -0.083 0.000 0.802 154 L CB 1.122 43.011 42.059 -0.284 0.000 1.175 154 L HN 0.316 nan 8.230 nan 0.000 0.448 155 T N -1.792 112.745 114.554 -0.029 0.000 2.778 155 T HA 0.375 4.725 4.350 -0.000 0.000 0.293 155 T C -0.749 173.955 174.700 0.007 0.000 1.144 155 T CA -1.268 60.883 62.100 0.085 0.000 1.010 155 T CB 1.546 70.259 68.868 -0.258 0.000 1.325 155 T HN 0.600 nan 8.240 nan 0.000 0.515 156 K N -0.074 120.386 120.400 0.101 0.000 2.230 156 K HA 0.493 4.813 4.320 -0.000 0.000 0.253 156 K C -0.130 176.424 176.600 -0.077 0.000 1.008 156 K CA -0.588 55.716 56.287 0.028 0.000 0.910 156 K CB 0.535 33.102 32.500 0.112 0.000 0.994 156 K HN 0.441 nan 8.250 nan 0.000 0.495 157 S N 1.249 116.900 115.700 -0.081 0.000 2.505 157 S HA 0.404 4.874 4.470 -0.000 0.000 0.280 157 S C 0.505 175.083 174.600 -0.038 0.000 1.197 157 S CA 0.306 58.465 58.200 -0.070 0.000 1.138 157 S CB -0.703 62.453 63.200 -0.073 0.000 1.010 157 S HN 1.059 nan 8.310 nan 0.000 0.480 158 G N 4.139 112.918 108.800 -0.035 0.000 2.591 158 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.298 158 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.298 158 G C 1.162 176.059 174.900 -0.006 0.000 1.195 158 G CA 0.494 45.581 45.100 -0.022 0.000 0.989 158 G HN 1.099 nan 8.290 nan 0.000 0.551 159 S N 0.560 116.260 115.700 0.000 0.000 2.420 159 S HA 0.133 4.603 4.470 -0.000 0.000 0.237 159 S C 1.220 175.838 174.600 0.029 0.000 1.023 159 S CA 2.519 60.727 58.200 0.012 0.000 0.991 159 S CB -0.608 62.599 63.200 0.010 0.000 0.792 159 S HN 1.886 nan 8.310 nan 0.000 0.488 160 T N -2.155 112.419 114.554 0.033 0.000 2.787 160 T HA 0.560 4.910 4.350 -0.000 0.000 0.297 160 T C -1.721 173.032 174.700 0.088 0.000 1.221 160 T CA -0.781 61.360 62.100 0.069 0.000 1.006 160 T CB 1.543 70.447 68.868 0.060 0.000 1.328 160 T HN 0.008 nan 8.240 nan 0.000 0.509 161 Y N 2.757 123.077 120.300 0.034 0.000 2.402 161 Y HA 0.519 5.069 4.550 -0.000 0.000 0.325 161 Y C -2.620 173.302 175.900 0.037 0.000 1.009 161 Y CA -2.318 55.808 58.100 0.044 0.000 1.278 161 Y CB 1.521 40.025 38.460 0.074 0.000 1.105 161 Y HN 0.553 nan 8.280 nan 0.000 0.476 162 P HA 0.099 nan 4.420 nan 0.000 0.275 162 P C -0.627 176.806 177.300 0.222 0.000 1.266 162 P CA -0.226 62.951 63.100 0.129 0.000 0.793 162 P CB 1.631 33.357 31.700 0.044 0.000 1.074 163 V N 1.965 121.967 119.914 0.146 0.000 2.287 163 V HA -0.014 4.106 4.120 -0.000 0.000 0.246 163 V C 0.877 177.048 176.094 0.129 0.000 1.165 163 V CA -0.224 62.158 62.300 0.136 0.000 1.088 163 V CB -0.935 30.934 31.823 0.077 0.000 1.242 163 V HN 0.346 nan 8.190 nan 0.000 0.497 164 L N 4.130 125.465 121.223 0.186 0.000 2.543 164 L HA 0.138 4.478 4.340 -0.000 0.000 0.285 164 L C 0.568 177.526 176.870 0.145 0.000 1.236 164 L CA 0.954 55.911 54.840 0.196 0.000 0.871 164 L CB -0.057 42.157 42.059 0.259 0.000 1.121 164 L HN 0.715 nan 8.230 nan 0.000 0.501 165 D N 1.137 121.622 120.400 0.142 0.000 3.449 165 D HA 0.187 4.827 4.640 -0.000 0.000 0.262 165 D C -0.627 175.702 176.300 0.048 0.000 1.343 165 D CA -0.222 53.824 54.000 0.077 0.000 0.787 165 D CB 0.360 41.185 40.800 0.041 0.000 1.412 165 D HN 0.209 nan 8.370 nan 0.000 0.652 166 V N -0.905 119.047 119.914 0.063 0.000 3.214 166 V HA 0.884 5.004 4.120 -0.000 0.000 0.306 166 V C 0.267 176.356 176.094 -0.008 0.000 1.078 166 V CA -0.127 62.158 62.300 -0.025 0.000 1.077 166 V CB 1.615 33.344 31.823 -0.157 0.000 1.121 166 V HN 0.324 nan 8.190 nan 0.000 0.468 167 T N 2.807 117.342 114.554 -0.031 0.000 3.032 167 T HA 0.623 4.973 4.350 -0.000 0.000 0.312 167 T C -1.167 173.493 174.700 -0.067 0.000 1.078 167 T CA -0.513 61.565 62.100 -0.036 0.000 1.028 167 T CB 1.264 70.105 68.868 -0.045 0.000 1.091 167 T HN 1.193 nan 8.240 nan 0.000 0.457 168 M N 7.558 127.121 119.600 -0.063 0.000 2.124 168 M HA 0.565 5.045 4.480 -0.000 0.000 0.280 168 M C -2.762 173.504 176.300 -0.057 0.000 0.954 168 M CA -1.724 53.506 55.300 -0.116 0.000 0.958 168 M CB 2.354 34.841 32.600 -0.187 0.000 1.611 168 M HN 0.317 nan 8.290 nan 0.000 0.449 169 P HA 0.210 nan 4.420 nan 0.000 0.284 169 P C -1.215 176.059 177.300 -0.043 0.000 1.253 169 P CA -0.251 62.823 63.100 -0.043 0.000 0.800 169 P CB 0.772 32.440 31.700 -0.053 0.000 0.961 170 N N 2.804 121.473 118.700 -0.051 0.000 2.521 170 N HA 0.082 4.822 4.740 -0.000 0.000 0.236 170 N C 0.300 175.728 175.510 -0.136 0.000 1.067 170 N CA -0.046 52.931 53.050 -0.122 0.000 0.939 170 N CB -0.717 37.682 38.487 -0.148 0.000 1.201 170 N HN 0.249 nan 8.380 nan 0.000 0.511 171 N N 1.449 120.071 118.700 -0.129 0.000 2.415 171 N HA -0.007 4.733 4.740 -0.000 0.000 0.176 171 N C -0.426 175.014 175.510 -0.116 0.000 1.042 171 N CA 0.045 53.037 53.050 -0.096 0.000 0.902 171 N CB 0.272 38.722 38.487 -0.061 0.000 0.986 171 N HN 0.578 nan 8.380 nan 0.000 0.447 172 D N 0.661 120.938 120.400 -0.204 0.000 2.352 172 D HA -0.035 4.605 4.640 -0.000 0.000 0.238 172 D C 0.696 176.884 176.300 -0.186 0.000 1.286 172 D CA 0.272 54.143 54.000 -0.215 0.000 0.923 172 D CB 0.330 40.825 40.800 -0.507 0.000 1.146 172 D HN 0.292 nan 8.370 nan 0.000 0.471 173 N N 0.616 119.326 118.700 0.017 0.000 2.320 173 N HA 0.109 4.849 4.740 -0.000 0.000 0.237 173 N C -1.056 174.575 175.510 0.202 0.000 1.129 173 N CA -0.367 52.738 53.050 0.092 0.000 0.854 173 N CB -0.365 38.197 38.487 0.125 0.000 1.083 173 N HN 0.341 nan 8.380 nan 0.000 0.504 174 F N -2.393 117.519 119.950 -0.063 0.000 2.645 174 F HA 0.583 5.110 4.527 -0.000 0.000 0.310 174 F C -0.663 175.076 175.800 -0.102 0.000 1.102 174 F CA -1.603 56.356 58.000 -0.067 0.000 0.952 174 F CB 0.583 39.546 39.000 -0.061 0.000 1.326 174 F HN -0.342 nan 8.300 nan 0.000 0.456 175 D N 1.268 121.665 120.400 -0.006 0.000 2.357 175 D HA 0.294 4.934 4.640 -0.000 0.000 0.242 175 D C -0.776 175.418 176.300 -0.176 0.000 1.153 175 D CA -0.004 53.937 54.000 -0.100 0.000 0.918 175 D CB 1.183 41.992 40.800 0.016 0.000 1.181 175 D HN 0.513 nan 8.370 nan 0.000 0.435 176 K N 0.638 120.909 120.400 -0.215 0.000 2.324 176 K HA 0.394 4.714 4.320 -0.000 0.000 0.253 176 K C -0.861 175.716 176.600 -0.038 0.000 0.932 176 K CA -0.941 55.164 56.287 -0.304 0.000 0.799 176 K CB 1.987 34.138 32.500 -0.581 0.000 1.154 176 K HN 0.090 nan 8.250 nan 0.000 0.425 177 L N 4.360 125.618 121.223 0.057 0.000 2.371 177 L HA 0.342 4.682 4.340 -0.000 0.000 0.262 177 L C -1.484 175.581 176.870 0.326 0.000 1.054 177 L CA -0.311 54.654 54.840 0.208 0.000 0.924 177 L CB -0.275 41.877 42.059 0.155 0.000 1.295 177 L HN 0.443 nan 8.230 nan 0.000 0.441 178 Y N 3.954 124.521 120.300 0.445 0.000 2.326 178 Y HA 0.431 4.981 4.550 -0.000 0.000 0.333 178 Y C 0.515 176.756 175.900 0.568 0.000 1.240 178 Y CA 0.139 58.556 58.100 0.529 0.000 1.365 178 Y CB 0.926 39.683 38.460 0.494 0.000 1.289 178 Y HN 0.367 nan 8.280 nan 0.000 0.548 179 I N 3.511 124.513 120.570 0.721 0.000 2.499 179 I HA 0.247 4.417 4.170 -0.000 0.000 0.288 179 I C -1.034 175.370 176.117 0.479 0.000 1.048 179 I CA -0.578 61.004 61.300 0.469 0.000 1.062 179 I CB 1.362 39.561 38.000 0.332 0.000 1.238 179 I HN 0.722 nan 8.210 nan 0.000 0.426 180 W N 4.654 126.113 121.300 0.265 0.000 3.307 180 W HA 0.885 5.545 4.660 -0.000 0.000 0.376 180 W C -0.800 175.820 176.519 0.168 0.000 1.113 180 W CA -1.342 56.107 57.345 0.174 0.000 1.087 180 W CB 0.845 30.378 29.460 0.121 0.000 1.511 180 W HN 0.586 nan 8.180 nan 0.000 0.604 181 G N 0.178 109.200 108.800 0.371 0.000 2.623 181 G HA2 0.566 4.526 3.960 -0.000 0.000 0.290 181 G HA3 0.566 4.526 3.960 -0.000 0.000 0.290 181 G C -2.564 172.491 174.900 0.259 0.000 1.437 181 G CA -0.837 44.382 45.100 0.197 0.000 0.798 181 G HN 0.640 nan 8.290 nan 0.000 0.488 182 I N -0.400 120.260 120.570 0.149 0.000 2.545 182 I HA 0.570 4.740 4.170 -0.000 0.000 0.292 182 I C -0.587 175.476 176.117 -0.089 0.000 1.040 182 I CA -0.925 60.377 61.300 0.004 0.000 1.068 182 I CB 1.998 39.969 38.000 -0.048 0.000 1.251 182 I HN 0.666 nan 8.210 nan 0.000 0.424 183 H N 6.580 125.488 119.070 -0.270 0.000 2.473 183 H HA 0.410 4.966 4.556 -0.000 0.000 0.327 183 H C -1.104 174.049 175.328 -0.292 0.000 1.105 183 H CA -0.588 55.338 56.048 -0.203 0.000 1.280 183 H CB 0.838 30.553 29.762 -0.079 0.000 1.450 183 H HN 0.589 nan 8.280 nan 0.000 0.492 184 H N 6.415 125.287 119.070 -0.330 0.000 2.697 184 H HA 0.193 4.749 4.556 -0.000 0.000 0.270 184 H C -2.337 172.792 175.328 -0.331 0.000 1.188 184 H CA -1.798 54.123 56.048 -0.212 0.000 1.322 184 H CB 1.159 30.880 29.762 -0.067 0.000 1.405 184 H HN 0.537 nan 8.280 nan 0.000 0.502 185 P HA -0.025 nan 4.420 nan 0.000 0.269 185 P C 0.837 178.166 177.300 0.049 0.000 1.215 185 P CA -0.149 62.932 63.100 -0.032 0.000 0.780 185 P CB 1.202 32.972 31.700 0.116 0.000 0.898 186 S N -0.232 115.516 115.700 0.080 0.000 2.593 186 S HA 0.120 4.590 4.470 -0.000 0.000 0.217 186 S C 0.457 175.089 174.600 0.053 0.000 0.966 186 S CA 0.146 58.381 58.200 0.058 0.000 0.914 186 S CB -0.520 62.712 63.200 0.053 0.000 0.776 186 S HN 0.551 nan 8.310 nan 0.000 0.523 187 T N 1.146 115.741 114.554 0.068 0.000 2.868 187 T HA 0.358 4.708 4.350 -0.000 0.000 0.306 187 T C 0.268 175.003 174.700 0.057 0.000 1.224 187 T CA -0.851 61.283 62.100 0.058 0.000 1.012 187 T CB 1.621 70.528 68.868 0.065 0.000 1.221 187 T HN 0.013 nan 8.240 nan 0.000 0.499 188 N N -0.013 118.714 118.700 0.046 0.000 2.396 188 N HA -0.110 4.630 4.740 -0.000 0.000 0.180 188 N C 1.593 177.126 175.510 0.039 0.000 1.028 188 N CA 0.928 54.004 53.050 0.043 0.000 0.893 188 N CB 0.219 38.727 38.487 0.034 0.000 0.967 188 N HN 0.483 nan 8.380 nan 0.000 0.440 189 Q N 1.480 121.303 119.800 0.039 0.000 2.016 189 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 189 Q C 1.826 177.843 176.000 0.028 0.000 0.978 189 Q CA 1.598 57.420 55.803 0.032 0.000 0.833 189 Q CB -0.263 28.497 28.738 0.037 0.000 0.895 189 Q HN 0.330 nan 8.270 nan 0.000 0.427 190 E N -0.683 119.546 120.200 0.048 0.000 2.058 190 E HA -0.326 4.024 4.350 -0.000 0.000 0.194 190 E C 1.938 178.542 176.600 0.006 0.000 0.997 190 E CA 1.418 57.850 56.400 0.054 0.000 0.801 190 E CB -0.093 29.679 29.700 0.119 0.000 0.746 190 E HN 0.310 nan 8.360 nan 0.000 0.450 191 Q N 0.377 120.199 119.800 0.038 0.000 2.045 191 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 191 Q C 2.148 178.136 176.000 -0.019 0.000 0.991 191 Q CA 3.229 59.060 55.803 0.047 0.000 0.851 191 Q CB -0.847 27.945 28.738 0.090 0.000 0.911 191 Q HN 0.464 nan 8.270 nan 0.000 0.418 192 T N -2.744 111.810 114.554 -0.000 0.000 2.951 192 T HA 0.022 4.372 4.350 -0.000 0.000 0.268 192 T C 2.021 176.702 174.700 -0.032 0.000 1.073 192 T CA 1.056 63.156 62.100 -0.001 0.000 1.134 192 T CB -0.380 68.497 68.868 0.016 0.000 0.884 192 T HN 0.187 nan 8.240 nan 0.000 0.479 193 S N 2.048 117.715 115.700 -0.055 0.000 2.348 193 S HA 0.077 4.547 4.470 -0.000 0.000 0.221 193 S C 1.975 176.500 174.600 -0.125 0.000 1.033 193 S CA 1.244 59.404 58.200 -0.068 0.000 1.010 193 S CB -0.530 62.634 63.200 -0.059 0.000 0.891 193 S HN 0.430 nan 8.310 nan 0.000 0.442 194 L N -0.581 120.491 121.223 -0.253 0.000 2.007 194 L HA -0.025 4.315 4.340 -0.000 0.000 0.205 194 L C 1.675 178.341 176.870 -0.339 0.000 1.073 194 L CA 1.247 55.817 54.840 -0.450 0.000 0.744 194 L CB -0.544 41.004 42.059 -0.852 0.000 0.898 194 L HN 0.338 nan 8.230 nan 0.000 0.435 195 Y N -1.851 118.506 120.300 0.094 0.000 2.507 195 Y HA 0.346 4.896 4.550 0.000 0.000 0.254 195 Y C 1.483 177.408 175.900 0.042 0.000 1.171 195 Y CA -0.700 57.438 58.100 0.063 0.000 1.238 195 Y CB -0.432 37.934 38.460 -0.157 0.000 1.148 195 Y HN -0.157 nan 8.280 nan 0.000 0.525 196 V N -1.665 118.311 119.914 0.103 0.000 0.620 196 V HA -0.496 3.624 4.120 -0.000 0.000 0.092 196 V C 0.914 177.047 176.094 0.066 0.000 1.598 196 V CA 1.929 64.279 62.300 0.084 0.000 3.316 196 V CB -1.303 30.590 31.823 0.117 0.000 0.589 196 V HN 0.403 nan 8.190 nan 0.000 0.601 197 Q N -0.120 119.718 119.800 0.062 0.000 2.348 197 Q HA 0.372 4.712 4.340 -0.000 0.000 0.331 197 Q C 1.046 177.070 176.000 0.039 0.000 1.099 197 Q CA 0.956 56.778 55.803 0.031 0.000 1.021 197 Q CB 0.367 29.096 28.738 -0.015 0.000 1.166 197 Q HN 0.773 nan 8.270 nan 0.000 0.393 198 A N 2.037 124.875 122.820 0.030 0.000 2.125 198 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 198 A C 0.530 178.135 177.584 0.034 0.000 1.156 198 A CA 1.117 53.173 52.037 0.032 0.000 0.671 198 A CB 0.390 19.405 19.000 0.024 0.000 0.794 198 A HN 0.421 nan 8.150 nan 0.000 0.459 199 S N -2.150 113.564 115.700 0.022 0.000 2.584 199 S HA 0.502 4.972 4.470 -0.000 0.000 0.282 199 S C 0.061 174.649 174.600 -0.021 0.000 1.138 199 S CA -0.255 57.954 58.200 0.015 0.000 0.987 199 S CB 0.546 63.754 63.200 0.012 0.000 1.137 199 S HN 0.769 nan 8.310 nan 0.000 0.457 200 G N 2.071 110.844 108.800 -0.045 0.000 2.525 200 G HA2 0.772 4.732 3.960 -0.000 0.000 0.287 200 G HA3 0.772 4.732 3.960 -0.000 0.000 0.287 200 G C -0.583 174.248 174.900 -0.115 0.000 1.350 200 G CA -0.487 44.534 45.100 -0.131 0.000 1.039 200 G HN 0.743 nan 8.290 nan 0.000 0.513 201 R N -1.822 118.588 120.500 -0.150 0.000 2.604 201 R HA 0.442 4.782 4.340 -0.000 0.000 0.261 201 R C -2.237 173.981 176.300 -0.138 0.000 1.080 201 R CA -0.489 55.542 56.100 -0.114 0.000 0.917 201 R CB 1.895 32.146 30.300 -0.083 0.000 1.252 201 R HN 0.421 nan 8.270 nan 0.000 0.456 202 V N 2.611 122.449 119.914 -0.127 0.000 2.444 202 V HA 0.470 4.590 4.120 -0.000 0.000 0.294 202 V C -0.490 175.487 176.094 -0.195 0.000 1.022 202 V CA -0.626 61.574 62.300 -0.166 0.000 0.850 202 V CB 1.945 33.692 31.823 -0.127 0.000 0.992 202 V HN 0.783 nan 8.190 nan 0.000 0.426 203 T N 4.292 118.708 114.554 -0.229 0.000 2.791 203 T HA 0.478 4.828 4.350 -0.000 0.000 0.288 203 T C -0.348 174.153 174.700 -0.331 0.000 0.999 203 T CA -0.281 61.688 62.100 -0.219 0.000 0.952 203 T CB 1.403 70.192 68.868 -0.132 0.000 0.938 203 T HN 0.350 nan 8.240 nan 0.000 0.444 204 V N 4.640 124.310 119.914 -0.407 0.000 2.250 204 V HA 0.359 4.479 4.120 -0.000 0.000 0.268 204 V C 0.290 176.258 176.094 -0.211 0.000 1.043 204 V CA -0.756 61.249 62.300 -0.492 0.000 0.814 204 V CB 0.415 31.617 31.823 -1.036 0.000 1.072 204 V HN 0.999 nan 8.190 nan 0.000 0.451 205 S N 2.503 118.114 115.700 -0.148 0.000 2.608 205 S HA 0.878 5.348 4.470 -0.000 0.000 0.291 205 S C 0.097 174.669 174.600 -0.047 0.000 1.146 205 S CA -0.462 57.696 58.200 -0.071 0.000 1.043 205 S CB 2.189 65.355 63.200 -0.057 0.000 1.037 205 S HN 0.744 nan 8.310 nan 0.000 0.520 206 T N -1.277 113.271 114.554 -0.010 0.000 2.858 206 T HA 0.510 4.860 4.350 -0.000 0.000 0.285 206 T C 0.721 175.422 174.700 0.003 0.000 1.052 206 T CA -1.100 61.003 62.100 0.006 0.000 1.009 206 T CB 1.255 70.148 68.868 0.043 0.000 1.241 206 T HN 0.511 nan 8.240 nan 0.000 0.542 207 R N -0.081 120.423 120.500 0.006 0.000 2.193 207 R HA 0.016 4.356 4.340 -0.000 0.000 0.229 207 R C 2.109 178.414 176.300 0.007 0.000 1.110 207 R CA 1.040 57.141 56.100 0.003 0.000 0.988 207 R CB 0.022 30.323 30.300 0.001 0.000 0.871 207 R HN 0.519 nan 8.270 nan 0.000 0.458 208 R N -1.033 119.477 120.500 0.016 0.000 2.344 208 R HA 0.152 4.492 4.340 -0.000 0.000 0.209 208 R C 1.100 177.411 176.300 0.019 0.000 0.886 208 R CA 0.322 56.432 56.100 0.018 0.000 1.040 208 R CB 0.278 30.592 30.300 0.024 0.000 1.114 208 R HN 0.042 nan 8.270 nan 0.000 0.547 209 S N 0.198 115.912 115.700 0.023 0.000 2.713 209 S HA 0.460 4.930 4.470 -0.000 0.000 0.296 209 S C -0.163 174.444 174.600 0.011 0.000 1.114 209 S CA -0.557 57.657 58.200 0.022 0.000 0.997 209 S CB 1.983 65.206 63.200 0.039 0.000 1.249 209 S HN 0.096 nan 8.310 nan 0.000 0.534 210 Q N 0.663 120.470 119.800 0.012 0.000 3.335 210 Q HA 0.096 4.436 4.340 -0.000 0.000 0.185 210 Q C -1.941 174.062 176.000 0.005 0.000 0.811 210 Q CA 0.187 55.988 55.803 -0.003 0.000 1.205 210 Q CB 0.761 29.494 28.738 -0.009 0.000 1.580 210 Q HN 0.842 nan 8.270 nan 0.000 0.587 211 Q N 0.937 120.749 119.800 0.019 0.000 2.303 211 Q HA 0.496 4.836 4.340 -0.000 0.000 0.257 211 Q C -0.411 175.581 176.000 -0.014 0.000 0.941 211 Q CA 0.065 55.895 55.803 0.046 0.000 0.931 211 Q CB 1.463 30.307 28.738 0.176 0.000 1.215 211 Q HN 0.141 nan 8.270 nan 0.000 0.437 212 T N 3.739 118.281 114.554 -0.020 0.000 3.064 212 T HA 0.424 4.774 4.350 -0.000 0.000 0.367 212 T C -0.561 174.116 174.700 -0.038 0.000 1.202 212 T CA -0.494 61.578 62.100 -0.046 0.000 1.133 212 T CB 0.027 68.873 68.868 -0.036 0.000 1.074 212 T HN 0.284 nan 8.240 nan 0.000 0.519 213 I N 3.740 124.272 120.570 -0.063 0.000 2.488 213 I HA 0.593 4.763 4.170 -0.000 0.000 0.299 213 I C -0.021 176.075 176.117 -0.036 0.000 0.984 213 I CA -1.161 60.102 61.300 -0.061 0.000 1.250 213 I CB 1.206 39.093 38.000 -0.189 0.000 1.389 213 I HN 0.534 nan 8.210 nan 0.000 0.488 214 I N 4.686 125.261 120.570 0.009 0.000 2.465 214 I HA 0.703 4.873 4.170 -0.000 0.000 0.291 214 I C -2.603 173.552 176.117 0.063 0.000 1.014 214 I CA -2.189 59.113 61.300 0.004 0.000 1.093 214 I CB 1.509 39.511 38.000 0.003 0.000 1.267 214 I HN 0.320 nan 8.210 nan 0.000 0.431 215 P HA 0.029 nan 4.420 nan 0.000 0.269 215 P C -1.104 176.336 177.300 0.233 0.000 1.211 215 P CA 0.068 63.184 63.100 0.027 0.000 0.781 215 P CB 0.440 32.093 31.700 -0.077 0.000 0.877 216 N N 1.267 120.296 118.700 0.548 0.000 2.617 216 N HA 0.307 5.047 4.740 -0.000 0.000 0.263 216 N C -0.722 174.888 175.510 0.167 0.000 1.074 216 N CA -0.568 52.619 53.050 0.229 0.000 0.841 216 N CB -0.189 38.324 38.487 0.044 0.000 1.221 216 N HN 0.158 nan 8.380 nan 0.000 0.529 217 I N 2.365 122.999 120.570 0.108 0.000 2.683 217 I HA 0.431 4.601 4.170 -0.000 0.000 0.286 217 I C 1.303 177.439 176.117 0.032 0.000 1.175 217 I CA 0.756 62.099 61.300 0.072 0.000 1.429 217 I CB 0.541 38.577 38.000 0.060 0.000 1.371 217 I HN 0.641 nan 8.210 nan 0.000 0.569 218 G N 3.053 111.864 108.800 0.019 0.000 2.340 218 G HA2 0.302 4.262 3.960 -0.000 0.000 0.298 218 G HA3 0.302 4.262 3.960 -0.000 0.000 0.298 218 G C -1.510 173.373 174.900 -0.029 0.000 1.498 218 G CA -0.816 44.276 45.100 -0.013 0.000 0.847 218 G HN 0.396 nan 8.290 nan 0.000 0.594 219 S N 0.646 116.307 115.700 -0.065 0.000 2.404 219 S HA 0.553 5.023 4.470 -0.000 0.000 0.309 219 S C 0.586 175.087 174.600 -0.165 0.000 1.076 219 S CA -0.587 57.544 58.200 -0.115 0.000 1.095 219 S CB 0.874 63.979 63.200 -0.159 0.000 0.972 219 S HN 0.567 nan 8.310 nan 0.000 0.484 220 R N 2.613 123.026 120.500 -0.145 0.000 2.580 220 R HA 0.485 4.825 4.340 -0.000 0.000 0.267 220 R C -2.532 173.623 176.300 -0.242 0.000 1.125 220 R CA -1.679 54.331 56.100 -0.149 0.000 1.188 220 R CB -0.460 29.791 30.300 -0.081 0.000 1.155 220 R HN 0.298 nan 8.270 nan 0.000 0.586 221 P HA -0.009 nan 4.420 nan 0.000 0.272 221 P C -0.674 176.561 177.300 -0.108 0.000 1.223 221 P CA -0.017 62.962 63.100 -0.202 0.000 0.784 221 P CB 0.402 32.047 31.700 -0.091 0.000 0.923 222 W N 2.288 123.581 121.300 -0.012 0.000 2.251 222 W HA 0.251 4.911 4.660 0.000 0.000 0.327 222 W C -0.601 175.906 176.519 -0.020 0.000 1.361 222 W CA 0.448 57.785 57.345 -0.015 0.000 1.234 222 W CB 0.169 29.622 29.460 -0.011 0.000 1.212 222 W HN 0.009 nan 8.180 nan 0.000 0.557 223 V N 5.018 125.066 119.914 0.224 0.000 2.567 223 V HA 0.274 4.394 4.120 -0.000 0.000 0.298 223 V C 0.323 176.456 176.094 0.066 0.000 1.047 223 V CA -1.513 60.851 62.300 0.107 0.000 0.880 223 V CB 1.556 33.417 31.823 0.062 0.000 1.009 223 V HN 0.620 nan 8.190 nan 0.000 0.429 224 R N 3.187 123.711 120.500 0.039 0.000 3.405 224 R HA -0.240 4.100 4.340 -0.000 0.000 0.258 224 R C 1.282 177.572 176.300 -0.018 0.000 1.030 224 R CA 0.894 56.996 56.100 0.003 0.000 0.691 224 R CB -1.401 28.898 30.300 -0.000 0.000 1.093 224 R HN 1.738 nan 8.270 nan 0.000 0.448 225 G N -1.147 107.636 108.800 -0.028 0.000 2.179 225 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 225 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 225 G C 0.139 175.056 174.900 0.028 0.000 0.977 225 G CA 0.423 45.465 45.100 -0.096 0.000 0.641 225 G HN 0.279 nan 8.290 nan 0.000 0.533 226 L N 0.778 122.087 121.223 0.145 0.000 2.334 226 L HA 0.647 4.987 4.340 -0.000 0.000 0.273 226 L C 1.295 178.380 176.870 0.359 0.000 1.013 226 L CA -0.190 54.781 54.840 0.219 0.000 0.816 226 L CB 2.119 44.154 42.059 -0.041 0.000 1.278 226 L HN 0.216 nan 8.230 nan 0.000 0.431 227 S N -1.462 114.417 115.700 0.297 0.000 2.578 227 S HA 0.159 4.629 4.470 -0.000 0.000 0.231 227 S C 0.403 175.038 174.600 0.059 0.000 0.994 227 S CA -0.461 57.761 58.200 0.038 0.000 0.956 227 S CB 0.494 63.633 63.200 -0.102 0.000 0.870 227 S HN 0.481 nan 8.310 nan 0.000 0.494 228 S N 1.296 117.077 115.700 0.135 0.000 2.722 228 S HA 0.788 5.258 4.470 -0.000 0.000 0.292 228 S C -0.694 174.052 174.600 0.244 0.000 1.135 228 S CA -0.678 57.641 58.200 0.197 0.000 1.003 228 S CB 0.704 64.122 63.200 0.364 0.000 1.067 228 S HN 0.388 nan 8.310 nan 0.000 0.546 229 R N 0.883 121.576 120.500 0.322 0.000 2.710 229 R HA 0.486 4.826 4.340 -0.000 0.000 0.270 229 R C -1.111 175.466 176.300 0.462 0.000 1.021 229 R CA -0.551 55.790 56.100 0.401 0.000 0.889 229 R CB 0.863 31.304 30.300 0.237 0.000 1.243 229 R HN 0.803 nan 8.270 nan 0.000 0.464 230 I N -1.730 119.130 120.570 0.483 0.000 2.693 230 I HA 0.630 4.800 4.170 -0.000 0.000 0.303 230 I C -0.305 176.019 176.117 0.346 0.000 1.025 230 I CA -0.818 60.697 61.300 0.358 0.000 1.086 230 I CB 2.355 40.516 38.000 0.268 0.000 1.268 230 I HN 0.211 nan 8.210 nan 0.000 0.440 231 S N 5.229 121.109 115.700 0.300 0.000 2.596 231 S HA 0.532 5.002 4.470 -0.000 0.000 0.318 231 S C -0.318 174.402 174.600 0.200 0.000 1.097 231 S CA -0.526 57.842 58.200 0.279 0.000 1.080 231 S CB 1.121 64.572 63.200 0.417 0.000 0.991 231 S HN 0.346 nan 8.310 nan 0.000 0.471 232 I N 4.051 124.652 120.570 0.053 0.000 2.396 232 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 232 I C -0.306 175.635 176.117 -0.294 0.000 1.056 232 I CA -0.129 61.126 61.300 -0.076 0.000 1.365 232 I CB -0.726 37.228 38.000 -0.077 0.000 1.407 232 I HN 0.571 nan 8.210 nan 0.000 0.509 233 Y N 5.760 125.754 120.300 -0.509 0.000 2.675 233 Y HA 0.668 5.218 4.550 -0.000 0.000 0.328 233 Y C 0.183 175.785 175.900 -0.497 0.000 1.092 233 Y CA -0.475 57.213 58.100 -0.686 0.000 1.190 233 Y CB 1.778 39.382 38.460 -1.425 0.000 1.350 233 Y HN 0.588 nan 8.280 nan 0.000 0.525 234 W N -1.529 119.608 121.300 -0.272 0.000 2.988 234 W HA 0.749 5.409 4.660 -0.000 0.000 0.355 234 W C -2.132 174.573 176.519 0.311 0.000 1.233 234 W CA -1.002 56.341 57.345 -0.002 0.000 1.176 234 W CB 1.337 30.796 29.460 -0.002 0.000 1.477 234 W HN 0.435 nan 8.180 nan 0.000 0.582 235 T N 1.938 116.993 114.554 0.835 0.000 3.097 235 T HA 0.438 4.788 4.350 -0.000 0.000 0.332 235 T C -1.027 174.041 174.700 0.613 0.000 1.269 235 T CA -0.566 61.923 62.100 0.649 0.000 1.076 235 T CB 1.987 71.202 68.868 0.578 0.000 1.209 235 T HN 0.346 nan 8.240 nan 0.000 0.474 236 I N 2.590 123.449 120.570 0.483 0.000 2.378 236 I HA 0.511 4.681 4.170 -0.000 0.000 0.291 236 I C -0.511 175.759 176.117 0.256 0.000 0.992 236 I CA -1.025 60.482 61.300 0.345 0.000 1.154 236 I CB 1.795 39.978 38.000 0.304 0.000 1.315 236 I HN 0.276 nan 8.210 nan 0.000 0.448 237 V N 6.546 126.587 119.914 0.210 0.000 2.370 237 V HA 0.325 4.445 4.120 -0.000 0.000 0.283 237 V C 0.128 176.242 176.094 0.033 0.000 1.023 237 V CA -0.799 61.587 62.300 0.142 0.000 0.857 237 V CB 1.527 33.474 31.823 0.207 0.000 0.985 237 V HN 0.552 nan 8.190 nan 0.000 0.443 238 K N 5.891 126.307 120.400 0.028 0.000 2.154 238 K HA 0.459 4.779 4.320 -0.000 0.000 0.264 238 K C -2.577 173.995 176.600 -0.048 0.000 1.008 238 K CA -2.211 54.072 56.287 -0.007 0.000 0.937 238 K CB 0.559 33.069 32.500 0.016 0.000 1.002 238 K HN 0.309 nan 8.250 nan 0.000 0.469 239 P HA 0.001 nan 4.420 nan 0.000 0.265 239 P C -0.011 177.254 177.300 -0.057 0.000 1.187 239 P CA 0.943 63.986 63.100 -0.096 0.000 0.766 239 P CB 0.475 32.128 31.700 -0.079 0.000 0.820 240 G N 0.748 109.511 108.800 -0.062 0.000 2.176 240 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.252 240 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.252 240 G C -0.054 174.828 174.900 -0.030 0.000 1.024 240 G CA -0.014 45.062 45.100 -0.041 0.000 0.755 240 G HN 0.593 nan 8.290 nan 0.000 0.507 241 D N -1.219 119.162 120.400 -0.031 0.000 2.497 241 D HA 0.736 5.376 4.640 -0.000 0.000 0.243 241 D C -0.324 175.969 176.300 -0.011 0.000 1.039 241 D CA -0.549 53.444 54.000 -0.012 0.000 1.052 241 D CB 2.209 43.011 40.800 0.005 0.000 1.344 241 D HN 0.226 nan 8.370 nan 0.000 0.553 242 V N 2.238 122.149 119.914 -0.005 0.000 2.525 242 V HA 0.273 4.393 4.120 -0.000 0.000 0.299 242 V C -0.412 175.671 176.094 -0.019 0.000 1.034 242 V CA -0.873 61.419 62.300 -0.015 0.000 0.863 242 V CB 1.646 33.454 31.823 -0.026 0.000 0.999 242 V HN 0.449 nan 8.190 nan 0.000 0.423 243 L N 6.883 128.085 121.223 -0.036 0.000 2.380 243 L HA 0.640 4.980 4.340 -0.000 0.000 0.273 243 L C -0.480 176.333 176.870 -0.095 0.000 1.138 243 L CA 0.584 55.362 54.840 -0.103 0.000 0.832 243 L CB 1.323 43.191 42.059 -0.319 0.000 1.124 243 L HN 0.435 nan 8.230 nan 0.000 0.454 244 V N 7.205 127.056 119.914 -0.105 0.000 2.447 244 V HA 0.418 4.538 4.120 -0.000 0.000 0.292 244 V C -0.154 175.862 176.094 -0.130 0.000 1.021 244 V CA -0.379 61.869 62.300 -0.086 0.000 0.850 244 V CB 1.454 33.239 31.823 -0.063 0.000 1.005 244 V HN 0.633 nan 8.190 nan 0.000 0.426 245 I N 5.283 125.793 120.570 -0.100 0.000 2.339 245 I HA 0.483 4.653 4.170 -0.000 0.000 0.290 245 I C -0.131 175.960 176.117 -0.044 0.000 0.994 245 I CA -0.224 60.993 61.300 -0.138 0.000 1.191 245 I CB 1.419 39.351 38.000 -0.112 0.000 1.343 245 I HN 0.577 nan 8.210 nan 0.000 0.458 246 N N 4.992 123.639 118.700 -0.090 0.000 2.295 246 N HA 0.512 5.252 4.740 -0.000 0.000 0.293 246 N C -1.488 173.983 175.510 -0.065 0.000 1.040 246 N CA 0.010 53.038 53.050 -0.036 0.000 0.840 246 N CB 2.368 40.831 38.487 -0.039 0.000 1.468 246 N HN 0.699 nan 8.380 nan 0.000 0.478 247 S N 2.042 117.730 115.700 -0.019 0.000 2.672 247 S HA 0.421 4.891 4.470 -0.000 0.000 0.271 247 S C -1.443 173.157 174.600 -0.000 0.000 1.171 247 S CA -0.554 57.613 58.200 -0.054 0.000 0.817 247 S CB 1.058 64.198 63.200 -0.100 0.000 1.150 247 S HN 0.767 nan 8.310 nan 0.000 0.478 248 N N 0.392 119.033 118.700 -0.098 0.000 2.330 248 N HA 0.322 5.062 4.740 -0.000 0.000 0.249 248 N C -0.339 174.866 175.510 -0.509 0.000 1.413 248 N CA 0.391 53.364 53.050 -0.129 0.000 0.817 248 N CB 0.602 39.065 38.487 -0.039 0.000 1.362 248 N HN 1.241 nan 8.380 nan 0.000 0.499 249 G N 0.489 108.884 108.800 -0.675 0.000 2.378 249 G HA2 0.290 4.250 3.960 -0.000 0.000 0.302 249 G HA3 0.290 4.250 3.960 -0.000 0.000 0.302 249 G C -0.536 173.943 174.900 -0.703 0.000 1.669 249 G CA -0.204 44.402 45.100 -0.823 0.000 0.920 249 G HN 0.100 nan 8.290 nan 0.000 0.697 250 N N -1.819 116.146 118.700 -1.226 0.000 2.857 250 N HA -0.189 4.551 4.740 -0.000 0.000 0.242 250 N C 0.775 176.017 175.510 -0.446 0.000 0.983 250 N CA 1.159 53.641 53.050 -0.946 0.000 0.934 250 N CB -1.022 37.190 38.487 -0.458 0.000 1.115 250 N HN 0.774 nan 8.380 nan 0.000 0.593 251 L N 1.264 122.277 121.223 -0.349 0.000 2.514 251 L HA 0.036 4.376 4.340 -0.000 0.000 0.280 251 L C 0.065 176.860 176.870 -0.125 0.000 1.223 251 L CA 0.538 55.269 54.840 -0.181 0.000 0.864 251 L CB 0.225 42.160 42.059 -0.206 0.000 1.118 251 L HN 0.130 nan 8.230 nan 0.000 0.494 252 I N 5.453 126.003 120.570 -0.032 0.000 2.750 252 I HA 0.218 4.388 4.170 -0.000 0.000 0.279 252 I C 0.640 176.796 176.117 0.065 0.000 1.206 252 I CA -0.359 60.942 61.300 0.001 0.000 1.101 252 I CB 0.493 38.522 38.000 0.049 0.000 1.431 252 I HN 0.565 nan 8.210 nan 0.000 0.551 253 A N 8.085 130.848 122.820 -0.095 0.000 2.520 253 A HA 0.395 4.715 4.320 -0.000 0.000 0.235 253 A C -2.126 175.510 177.584 0.085 0.000 1.065 253 A CA -0.399 51.563 52.037 -0.126 0.000 0.764 253 A CB -0.501 18.143 19.000 -0.593 0.000 1.002 253 A HN 0.364 nan 8.150 nan 0.000 0.502 254 P HA 0.234 nan 4.420 nan 0.000 0.278 254 P C -0.090 177.408 177.300 0.330 0.000 1.238 254 P CA -0.284 62.985 63.100 0.281 0.000 0.794 254 P CB 0.928 32.836 31.700 0.346 0.000 0.955 255 R N 1.015 121.807 120.500 0.486 0.000 2.265 255 R HA 0.289 4.629 4.340 -0.000 0.000 0.194 255 R C 1.268 178.010 176.300 0.736 0.000 0.931 255 R CA 0.630 57.074 56.100 0.572 0.000 1.032 255 R CB 0.293 30.843 30.300 0.417 0.000 0.980 255 R HN 0.686 nan 8.270 nan 0.000 0.497 256 G N 0.003 109.290 108.800 0.812 0.000 2.725 256 G HA2 0.163 4.123 3.960 -0.000 0.000 0.098 256 G HA3 0.163 4.123 3.960 -0.000 0.000 0.098 256 G C -1.810 173.173 174.900 0.138 0.000 1.188 256 G CA -0.316 44.973 45.100 0.315 0.000 1.237 256 G HN 0.159 nan 8.290 nan 0.000 0.596 257 Y N -1.003 118.915 120.300 -0.636 0.000 2.625 257 Y HA 0.834 5.384 4.550 0.000 0.000 0.338 257 Y C -1.974 173.586 175.900 -0.566 0.000 1.123 257 Y CA -2.817 54.939 58.100 -0.573 0.000 1.046 257 Y CB 0.984 39.003 38.460 -0.734 0.000 1.299 257 Y HN 0.412 nan 8.280 nan 0.000 0.464 258 F N 2.249 122.332 119.950 0.222 0.000 2.411 258 F HA 0.452 4.979 4.527 -0.000 0.000 0.352 258 F C 0.413 176.394 175.800 0.302 0.000 1.123 258 F CA -0.791 57.343 58.000 0.223 0.000 1.044 258 F CB 1.764 40.878 39.000 0.190 0.000 1.135 258 F HN 0.467 nan 8.300 nan 0.000 0.461 259 K N 4.928 125.595 120.400 0.444 0.000 2.412 259 K HA 0.281 4.601 4.320 -0.000 0.000 0.284 259 K C -0.726 175.999 176.600 0.207 0.000 1.046 259 K CA 0.045 56.547 56.287 0.358 0.000 0.999 259 K CB 0.385 32.965 32.500 0.133 0.000 0.941 259 K HN 0.679 nan 8.250 nan 0.000 0.474 260 M N 5.871 125.586 119.600 0.193 0.000 2.149 260 M HA 0.275 4.755 4.480 -0.000 0.000 0.342 260 M C 0.216 176.538 176.300 0.037 0.000 1.068 260 M CA -0.608 54.744 55.300 0.086 0.000 0.991 260 M CB 1.712 34.356 32.600 0.074 0.000 1.596 260 M HN 0.619 nan 8.290 nan 0.000 0.439 261 R N 1.234 121.718 120.500 -0.027 0.000 2.596 261 R HA 0.695 5.035 4.340 -0.000 0.000 0.216 261 R C -0.479 175.797 176.300 -0.040 0.000 1.348 261 R CA -0.737 55.335 56.100 -0.046 0.000 1.009 261 R CB -0.030 30.218 30.300 -0.087 0.000 1.947 261 R HN 0.549 nan 8.270 nan 0.000 0.526 262 T N -1.828 112.698 114.554 -0.046 0.000 2.837 262 T HA 0.373 4.723 4.350 -0.000 0.000 0.285 262 T C 0.731 175.401 174.700 -0.049 0.000 0.984 262 T CA -0.597 61.483 62.100 -0.034 0.000 1.049 262 T CB 1.467 70.323 68.868 -0.020 0.000 0.947 262 T HN 0.713 nan 8.240 nan 0.000 0.472 263 G N 2.089 110.866 108.800 -0.038 0.000 2.595 263 G HA2 0.174 4.134 3.960 -0.000 0.000 0.287 263 G HA3 0.174 4.134 3.960 -0.000 0.000 0.287 263 G C 0.796 175.688 174.900 -0.013 0.000 0.660 263 G CA -0.322 44.757 45.100 -0.036 0.000 2.101 263 G HN 0.916 nan 8.290 nan 0.000 0.529 264 K N -0.510 119.877 120.400 -0.023 0.000 2.370 264 K HA 0.260 4.580 4.320 -0.000 0.000 0.194 264 K C 1.020 177.668 176.600 0.080 0.000 1.070 264 K CA 0.050 56.353 56.287 0.027 0.000 0.998 264 K CB 0.516 33.025 32.500 0.015 0.000 0.911 264 K HN 0.215 nan 8.250 nan 0.000 0.533 265 S N -0.027 115.664 115.700 -0.016 0.000 2.686 265 S HA 0.542 5.012 4.470 -0.000 0.000 0.270 265 S C -0.434 174.186 174.600 0.032 0.000 1.194 265 S CA -0.590 57.584 58.200 -0.042 0.000 0.990 265 S CB 1.304 64.314 63.200 -0.317 0.000 1.029 265 S HN 0.328 nan 8.310 nan 0.000 0.560 266 S N -0.435 115.278 115.700 0.021 0.000 2.547 266 S HA 0.595 5.065 4.470 -0.000 0.000 0.270 266 S C -1.485 173.153 174.600 0.064 0.000 1.150 266 S CA -0.743 57.486 58.200 0.048 0.000 0.850 266 S CB 0.867 64.097 63.200 0.050 0.000 1.118 266 S HN 0.610 nan 8.310 nan 0.000 0.461 267 I N 4.072 124.665 120.570 0.039 0.000 2.498 267 I HA 0.783 4.953 4.170 -0.000 0.000 0.301 267 I C -0.548 175.560 176.117 -0.015 0.000 0.984 267 I CA -0.634 60.661 61.300 -0.008 0.000 1.204 267 I CB 1.479 39.411 38.000 -0.114 0.000 1.362 267 I HN 0.867 nan 8.210 nan 0.000 0.471 268 M N 6.694 126.292 119.600 -0.003 0.000 2.365 268 M HA 0.489 4.969 4.480 -0.000 0.000 0.287 268 M C -1.753 174.546 176.300 -0.002 0.000 1.154 268 M CA -0.604 54.691 55.300 -0.008 0.000 0.941 268 M CB 1.816 34.408 32.600 -0.013 0.000 1.704 268 M HN 0.541 nan 8.290 nan 0.000 0.479 269 R N 2.652 123.148 120.500 -0.006 0.000 2.254 269 R HA 0.644 4.984 4.340 -0.000 0.000 0.318 269 R C -0.805 175.491 176.300 -0.008 0.000 1.031 269 R CA -0.336 55.761 56.100 -0.004 0.000 0.905 269 R CB 1.631 31.928 30.300 -0.005 0.000 1.050 269 R HN 0.702 nan 8.270 nan 0.000 0.456 270 S N 0.979 116.673 115.700 -0.009 0.000 2.543 270 S HA 0.143 4.613 4.470 -0.000 0.000 0.274 270 S C -1.040 173.555 174.600 -0.008 0.000 1.149 270 S CA -0.861 57.334 58.200 -0.008 0.000 0.866 270 S CB 1.592 64.787 63.200 -0.008 0.000 1.111 270 S HN 0.614 nan 8.310 nan 0.000 0.457 271 D N 2.028 122.426 120.400 -0.002 0.000 2.424 271 D HA 0.302 4.942 4.640 -0.000 0.000 0.220 271 D C 0.605 176.905 176.300 0.001 0.000 1.150 271 D CA 0.099 54.099 54.000 0.000 0.000 0.831 271 D CB 0.899 41.702 40.800 0.006 0.000 0.981 271 D HN 0.673 nan 8.370 nan 0.000 0.500 272 A N 1.935 124.755 122.820 -0.001 0.000 2.440 272 A HA 0.385 4.705 4.320 -0.000 0.000 0.251 272 A C -2.171 175.414 177.584 0.001 0.000 1.089 272 A CA -0.749 51.290 52.037 0.003 0.000 0.779 272 A CB 0.223 19.227 19.000 0.006 0.000 1.022 272 A HN -0.068 nan 8.150 nan 0.000 0.492 273 P HA 0.341 nan 4.420 nan 0.000 0.273 273 P C -0.662 176.642 177.300 0.005 0.000 1.250 273 P CA -0.072 63.031 63.100 0.004 0.000 0.793 273 P CB 0.493 32.198 31.700 0.008 0.000 1.011 274 I N 0.928 121.500 120.570 0.004 0.000 2.433 274 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 274 I C -0.066 176.058 176.117 0.012 0.000 1.001 274 I CA -0.282 61.022 61.300 0.007 0.000 1.119 274 I CB 1.799 39.798 38.000 -0.000 0.000 1.289 274 I HN 0.260 nan 8.210 nan 0.000 0.438 275 D N 2.525 122.936 120.400 0.018 0.000 2.423 275 D HA 0.410 5.050 4.640 -0.000 0.000 0.235 275 D C -0.884 175.428 176.300 0.020 0.000 1.011 275 D CA -0.178 53.832 54.000 0.018 0.000 0.963 275 D CB 1.964 42.775 40.800 0.019 0.000 1.349 275 D HN 0.326 nan 8.370 nan 0.000 0.508 276 T N 1.026 115.590 114.554 0.017 0.000 2.794 276 T HA 0.533 4.883 4.350 -0.000 0.000 0.304 276 T C -0.402 174.309 174.700 0.018 0.000 0.973 276 T CA -0.447 61.663 62.100 0.017 0.000 0.972 276 T CB -0.966 67.910 68.868 0.013 0.000 0.952 276 T HN 0.496 nan 8.240 nan 0.000 0.509 277 c N 1.898 120.511 118.600 0.022 0.000 3.292 277 c HA 0.747 5.317 4.570 -0.000 0.000 0.338 277 c C -0.851 173.254 174.090 0.025 0.000 1.323 277 c CA -1.618 54.724 56.329 0.021 0.000 1.232 277 c CB 0.174 42.698 42.510 0.023 0.000 1.517 277 c HN 0.848 nan 8.230 nan 0.000 0.470 278 I N 1.753 122.333 120.570 0.018 0.000 2.331 278 I HA 0.737 4.907 4.170 -0.000 0.000 0.292 278 I C -0.069 176.061 176.117 0.021 0.000 0.998 278 I CA 0.769 62.076 61.300 0.011 0.000 1.267 278 I CB 1.120 39.118 38.000 -0.003 0.000 1.386 278 I HN 1.045 nan 8.210 nan 0.000 0.476 279 S N 4.483 120.202 115.700 0.032 0.000 2.542 279 S HA 0.341 4.811 4.470 -0.000 0.000 0.276 279 S C -0.011 174.641 174.600 0.086 0.000 1.148 279 S CA -0.450 57.782 58.200 0.054 0.000 0.886 279 S CB 1.370 64.612 63.200 0.070 0.000 1.109 279 S HN 0.777 nan 8.310 nan 0.000 0.458 280 E N 1.631 121.881 120.200 0.084 0.000 2.307 280 E HA 0.217 4.567 4.350 -0.000 0.000 0.195 280 E C 0.300 177.035 176.600 0.225 0.000 0.975 280 E CA 0.560 57.044 56.400 0.141 0.000 0.878 280 E CB 0.474 30.198 29.700 0.040 0.000 0.845 280 E HN 0.502 nan 8.360 nan 0.000 0.488 281 c N 1.363 120.037 118.600 0.123 0.000 2.281 281 c HA 0.656 5.226 4.570 -0.000 0.000 0.323 281 c C -0.360 173.786 174.090 0.093 0.000 1.270 281 c CA -0.869 55.506 56.329 0.076 0.000 1.559 281 c CB -1.215 41.322 42.510 0.045 0.000 2.239 281 c HN 0.310 nan 8.230 nan 0.000 0.488 282 I N 5.097 125.725 120.570 0.096 0.000 2.441 282 I HA 0.509 4.679 4.170 -0.000 0.000 0.295 282 I C 0.468 176.631 176.117 0.075 0.000 0.994 282 I CA 0.149 61.510 61.300 0.101 0.000 1.144 282 I CB 2.188 40.269 38.000 0.135 0.000 1.314 282 I HN 0.561 nan 8.210 nan 0.000 0.445 283 T N 4.765 119.350 114.554 0.053 0.000 2.887 283 T HA 0.409 4.759 4.350 -0.000 0.000 0.292 283 T C -2.210 172.502 174.700 0.020 0.000 1.087 283 T CA -1.890 60.228 62.100 0.031 0.000 1.009 283 T CB 1.997 70.880 68.868 0.026 0.000 1.203 283 T HN 0.212 nan 8.240 nan 0.000 0.518 284 P HA 0.000 nan 4.420 nan 0.000 0.219 284 P C 0.128 177.431 177.300 0.005 0.000 1.146 284 P CA 1.092 64.192 63.100 -0.001 0.000 0.808 284 P CB 0.127 31.819 31.700 -0.013 0.000 0.779 285 D N -1.806 118.600 120.400 0.010 0.000 2.289 285 D HA 0.245 4.885 4.640 -0.000 0.000 0.207 285 D C 1.341 177.654 176.300 0.022 0.000 0.966 285 D CA 1.040 55.050 54.000 0.016 0.000 0.868 285 D CB -0.022 40.790 40.800 0.020 0.000 0.943 285 D HN 0.164 nan 8.370 nan 0.000 0.514 286 G N -0.832 107.984 108.800 0.027 0.000 2.278 286 G HA2 0.069 4.029 3.960 -0.000 0.000 0.265 286 G HA3 0.069 4.029 3.960 -0.000 0.000 0.265 286 G C -1.094 173.833 174.900 0.044 0.000 1.329 286 G CA -0.710 44.410 45.100 0.033 0.000 1.017 286 G HN 0.006 nan 8.290 nan 0.000 0.472 287 S N 0.175 115.904 115.700 0.047 0.000 2.562 287 S HA 0.703 5.173 4.470 -0.000 0.000 0.275 287 S C 0.273 174.902 174.600 0.049 0.000 1.281 287 S CA 0.087 58.321 58.200 0.056 0.000 1.045 287 S CB 0.685 63.919 63.200 0.058 0.000 0.962 287 S HN 1.220 nan 8.310 nan 0.000 0.503 288 I N -0.047 120.553 120.570 0.051 0.000 2.569 288 I HA 0.555 4.725 4.170 -0.000 0.000 0.290 288 I C -2.905 173.239 176.117 0.044 0.000 1.088 288 I CA -2.905 58.424 61.300 0.047 0.000 1.047 288 I CB 2.440 40.472 38.000 0.054 0.000 1.237 288 I HN 0.327 nan 8.210 nan 0.000 0.421 289 P HA 0.063 nan 4.420 nan 0.000 0.268 289 P C -0.309 177.007 177.300 0.027 0.000 1.204 289 P CA -0.066 63.052 63.100 0.030 0.000 0.768 289 P CB 0.540 32.256 31.700 0.026 0.000 0.842 290 N N 1.386 120.097 118.700 0.018 0.000 2.362 290 N HA -0.085 4.655 4.740 -0.000 0.000 0.211 290 N C 0.351 175.860 175.510 -0.003 0.000 1.170 290 N CA 0.031 53.084 53.050 0.006 0.000 0.828 290 N CB -0.920 37.566 38.487 -0.002 0.000 1.034 290 N HN 0.377 nan 8.380 nan 0.000 0.475 291 D N -0.091 120.313 120.400 0.006 0.000 2.149 291 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 291 D C 0.057 176.359 176.300 0.004 0.000 0.972 291 D CA 0.969 54.971 54.000 0.004 0.000 0.835 291 D CB 0.011 40.817 40.800 0.010 0.000 0.966 291 D HN 0.174 nan 8.370 nan 0.000 0.476 292 K N 0.686 121.095 120.400 0.014 0.000 2.118 292 K HA 0.196 4.516 4.320 -0.000 0.000 0.264 292 K C -1.619 174.973 176.600 -0.013 0.000 1.000 292 K CA -1.571 54.732 56.287 0.027 0.000 0.929 292 K CB 1.119 33.655 32.500 0.061 0.000 1.021 292 K HN -0.010 nan 8.250 nan 0.000 0.463 293 P HA -0.051 nan 4.420 nan 0.000 0.227 293 P C -0.541 176.452 177.300 -0.513 0.000 1.161 293 P CA 0.958 63.898 63.100 -0.266 0.000 0.788 293 P CB 0.356 31.882 31.700 -0.289 0.000 0.822 294 F N 0.452 120.407 119.950 0.009 0.000 2.547 294 F HA 0.392 4.919 4.527 -0.000 0.000 0.316 294 F C 0.281 176.091 175.800 0.018 0.000 1.121 294 F CA -0.998 57.006 58.000 0.007 0.000 0.911 294 F CB 1.812 40.801 39.000 -0.018 0.000 1.179 294 F HN -0.246 nan 8.300 nan 0.000 0.443 295 Q N 1.375 121.302 119.800 0.212 0.000 2.351 295 Q HA 0.472 4.812 4.340 -0.000 0.000 0.273 295 Q C -0.564 175.554 176.000 0.197 0.000 1.077 295 Q CA -0.767 55.143 55.803 0.178 0.000 0.843 295 Q CB 1.798 30.633 28.738 0.161 0.000 1.367 295 Q HN 0.591 nan 8.270 nan 0.000 0.449 296 N N 0.919 119.725 118.700 0.177 0.000 2.184 296 N HA 0.018 4.758 4.740 -0.000 0.000 0.234 296 N C -0.147 175.575 175.510 0.353 0.000 1.282 296 N CA 0.044 53.185 53.050 0.151 0.000 0.877 296 N CB 0.471 38.955 38.487 -0.006 0.000 1.184 296 N HN 0.350 nan 8.380 nan 0.000 0.510 297 V N 0.764 120.843 119.914 0.275 0.000 2.343 297 V HA -0.042 4.078 4.120 -0.000 0.000 0.247 297 V C 0.621 176.804 176.094 0.149 0.000 1.051 297 V CA 1.740 64.148 62.300 0.180 0.000 1.036 297 V CB -0.822 31.067 31.823 0.110 0.000 0.654 297 V HN 0.604 nan 8.190 nan 0.000 0.451 298 N N -2.180 116.563 118.700 0.072 0.000 3.171 298 N HA 0.125 4.865 4.740 -0.000 0.000 0.239 298 N C 0.396 175.456 175.510 -0.749 0.000 1.275 298 N CA -0.341 52.559 53.050 -0.249 0.000 0.920 298 N CB 0.838 39.260 38.487 -0.109 0.000 1.554 298 N HN 0.003 nan 8.380 nan 0.000 0.504 299 K N 1.094 120.905 120.400 -0.981 0.000 2.366 299 K HA 0.143 4.463 4.320 -0.000 0.000 0.198 299 K C -0.326 176.079 176.600 -0.325 0.000 1.044 299 K CA 0.805 56.557 56.287 -0.893 0.000 0.973 299 K CB -0.062 32.078 32.500 -0.601 0.000 0.767 299 K HN 0.421 nan 8.250 nan 0.000 0.475 300 I N 2.203 122.642 120.570 -0.219 0.000 2.377 300 I HA 0.214 4.384 4.170 -0.000 0.000 0.293 300 I C -0.219 175.869 176.117 -0.047 0.000 0.987 300 I CA -0.308 60.937 61.300 -0.092 0.000 1.185 300 I CB 2.012 39.975 38.000 -0.062 0.000 1.341 300 I HN 0.179 nan 8.210 nan 0.000 0.455 301 T N 1.623 116.178 114.554 0.001 0.000 2.792 301 T HA 0.603 4.953 4.350 -0.000 0.000 0.303 301 T C -1.508 173.247 174.700 0.091 0.000 1.310 301 T CA -0.844 61.277 62.100 0.035 0.000 1.007 301 T CB 1.472 70.352 68.868 0.019 0.000 1.335 301 T HN 0.353 nan 8.240 nan 0.000 0.504 302 Y N 0.206 120.469 120.300 -0.062 0.000 2.477 302 Y HA 0.638 5.188 4.550 0.000 0.000 0.347 302 Y C 0.347 176.167 175.900 -0.134 0.000 0.981 302 Y CA 0.636 58.664 58.100 -0.118 0.000 1.033 302 Y CB 1.478 39.827 38.460 -0.184 0.000 1.245 302 Y HN 1.650 nan 8.280 nan 0.000 0.455 303 G N 2.270 110.528 108.800 -0.904 0.000 2.795 303 G HA2 0.186 4.146 3.960 -0.000 0.000 0.664 303 G HA3 0.186 4.146 3.960 -0.000 0.000 0.664 303 G C -0.602 174.180 174.900 -0.197 0.000 1.381 303 G CA -0.499 44.282 45.100 -0.533 0.000 0.853 303 G HN 1.570 nan 8.290 nan 0.000 0.545 304 A N -0.340 122.424 122.820 -0.094 0.000 2.701 304 A HA 0.415 4.735 4.320 -0.000 0.000 0.290 304 A C 1.004 178.564 177.584 -0.039 0.000 1.534 304 A CA 1.221 53.224 52.037 -0.058 0.000 1.137 304 A CB -1.211 17.767 19.000 -0.037 0.000 1.032 304 A HN 1.667 nan 8.150 nan 0.000 0.580 305 c N 3.221 121.794 118.600 -0.044 0.000 2.470 305 c HA 0.658 5.228 4.570 -0.000 0.000 0.341 305 c C -2.002 172.072 174.090 -0.028 0.000 1.190 305 c CA -0.976 55.340 56.329 -0.021 0.000 1.904 305 c CB 1.243 43.748 42.510 -0.008 0.000 2.354 305 c HN 0.717 nan 8.230 nan 0.000 0.509 306 P HA 0.211 nan 4.420 nan 0.000 0.271 306 P C -0.802 176.490 177.300 -0.014 0.000 1.218 306 P CA -0.360 62.714 63.100 -0.044 0.000 0.780 306 P CB 0.437 32.142 31.700 0.008 0.000 0.901 307 K N 2.321 122.660 120.400 -0.101 0.000 2.448 307 K HA 0.006 4.326 4.320 -0.000 0.000 0.278 307 K C -0.569 176.150 176.600 0.199 0.000 1.009 307 K CA -0.201 56.093 56.287 0.012 0.000 0.995 307 K CB -0.062 32.378 32.500 -0.099 0.000 0.917 307 K HN 0.321 nan 8.250 nan 0.000 0.481 308 Y N 4.098 124.454 120.300 0.093 0.000 2.425 308 Y HA 0.264 4.814 4.550 0.000 0.000 0.331 308 Y C -0.485 175.496 175.900 0.135 0.000 1.157 308 Y CA -0.097 58.065 58.100 0.103 0.000 1.372 308 Y CB 0.613 39.111 38.460 0.064 0.000 1.253 308 Y HN 0.345 nan 8.280 nan 0.000 0.536 309 V N 0.000 119.440 119.914 -0.790 0.000 2.409 309 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 309 V CA 0.000 61.926 62.300 -0.623 0.000 1.235 309 V CB 0.000 31.660 31.823 -0.272 0.000 1.184 309 V HN 0.000 nan 8.190 nan 0.000 0.556