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 1ogi_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVPVNLYRPN APFIGKVISN EPLVKEGGIG IVQHIKFDLT GGNLKYIEGQ DATA SEQUENCE SIGIIPPGVD KNGKPEKLRL YSIASTRHGD DVDDKTISLC VRQLEYKHPE DATA SEQUENCE SGETVYGVCS TYLTHIEPGS EVKITGPVGK EMLLPDDPEA NVIMLAGGTG DATA SEQUENCE ITPMRTYLWR MFKDAERAAN PEYQFKGFSW LVFGVPTTPN ILYKEELEEI DATA SEQUENCE QQKYPDNFRL TYAISREQKN PQGGRMYIQD RVAEHADQLW QLIKNQKTHT DATA SEQUENCE YICGLRGMEE GIDAALSAAA AKEGVTWSDY QKDLKKAGRW HVETY 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.287 176.300 -0.021 0.000 2.045 9 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 9 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 10 V N 4.355 124.260 119.914 -0.014 0.000 2.479 10 V HA 0.323 4.442 4.120 -0.001 0.000 0.281 10 V C -1.838 174.252 176.094 -0.008 0.000 1.031 10 V CA -0.667 61.626 62.300 -0.012 0.000 1.038 10 V CB 0.680 32.504 31.823 0.001 0.000 0.981 10 V HN 0.204 nan 8.190 nan 0.000 0.478 11 P HA 0.284 nan 4.420 nan 0.000 0.271 11 P C -0.984 176.324 177.300 0.013 0.000 1.216 11 P CA 0.037 63.136 63.100 -0.001 0.000 0.771 11 P CB 1.260 32.962 31.700 0.004 0.000 0.864 12 V N 3.125 123.042 119.914 0.005 0.000 2.817 12 V HA 0.214 4.333 4.120 -0.001 0.000 0.303 12 V C -0.031 176.062 176.094 -0.001 0.000 1.151 12 V CA -0.892 61.413 62.300 0.009 0.000 0.929 12 V CB 1.561 33.389 31.823 0.007 0.000 1.030 12 V HN 0.630 nan 8.190 nan 0.000 0.427 13 N N 3.017 121.723 118.700 0.011 0.000 2.705 13 N HA -0.177 4.562 4.740 -0.001 0.000 0.255 13 N C 0.692 176.183 175.510 -0.032 0.000 1.008 13 N CA 0.659 53.712 53.050 0.006 0.000 0.742 13 N CB -0.573 37.913 38.487 -0.000 0.000 0.906 13 N HN 0.699 nan 8.380 nan 0.000 0.541 14 L N -1.617 119.582 121.223 -0.040 0.000 2.291 14 L HA -0.035 4.304 4.340 -0.001 0.000 0.214 14 L C 0.153 176.765 176.870 -0.430 0.000 1.120 14 L CA 1.174 55.897 54.840 -0.196 0.000 0.799 14 L CB -0.050 41.926 42.059 -0.139 0.000 0.925 14 L HN 0.232 nan 8.230 nan 0.000 0.446 15 Y N -0.990 119.315 120.300 0.009 0.000 2.457 15 Y HA 0.498 5.048 4.550 0.000 0.000 0.343 15 Y C -0.091 175.822 175.900 0.021 0.000 0.994 15 Y CA -0.982 57.136 58.100 0.031 0.000 1.031 15 Y CB 1.428 39.929 38.460 0.068 0.000 1.246 15 Y HN -0.165 nan 8.280 nan 0.000 0.449 16 R N 2.934 123.527 120.500 0.154 0.000 2.873 16 R HA 0.398 4.738 4.340 -0.001 0.000 0.264 16 R C -2.074 174.278 176.300 0.087 0.000 1.026 16 R CA -2.080 54.073 56.100 0.088 0.000 1.002 16 R CB 1.154 31.480 30.300 0.043 0.000 1.174 16 R HN 0.302 nan 8.270 nan 0.000 0.488 17 P HA -0.244 nan 4.420 nan 0.000 0.217 17 P C 0.527 177.848 177.300 0.034 0.000 1.148 17 P CA 1.392 64.514 63.100 0.036 0.000 0.834 17 P CB 0.074 31.786 31.700 0.020 0.000 0.783 18 N N -0.324 118.397 118.700 0.035 0.000 2.459 18 N HA -0.038 4.701 4.740 -0.001 0.000 0.181 18 N C 0.406 175.941 175.510 0.043 0.000 1.046 18 N CA 1.092 54.160 53.050 0.030 0.000 0.904 18 N CB -0.089 38.412 38.487 0.023 0.000 0.964 18 N HN 0.015 nan 8.380 nan 0.000 0.444 19 A N 1.142 124.004 122.820 0.071 0.000 3.307 19 A HA 0.352 4.671 4.320 -0.001 0.000 0.289 19 A C -2.694 174.997 177.584 0.178 0.000 1.138 19 A CA -1.006 51.091 52.037 0.101 0.000 0.860 19 A CB 0.736 19.795 19.000 0.099 0.000 1.318 19 A HN 0.116 nan 8.150 nan 0.000 0.551 20 P HA 0.271 nan 4.420 nan 0.000 0.272 20 P C -0.342 176.987 177.300 0.047 0.000 1.240 20 P CA -0.176 62.993 63.100 0.115 0.000 0.791 20 P CB 0.589 32.302 31.700 0.022 0.000 0.978 21 F N 1.819 121.553 119.950 -0.359 0.000 2.412 21 F HA 0.301 4.829 4.527 0.001 0.000 0.348 21 F C -0.020 175.592 175.800 -0.313 0.000 1.102 21 F CA -0.973 56.628 58.000 -0.664 0.000 1.196 21 F CB 0.189 38.393 39.000 -1.327 0.000 1.144 21 F HN 0.040 nan 8.300 nan 0.000 0.541 22 I N 6.462 126.355 120.570 -1.128 0.000 2.287 22 I HA 0.281 4.450 4.170 -0.001 0.000 0.290 22 I C 0.706 176.099 176.117 -1.205 0.000 1.069 22 I CA -0.230 60.572 61.300 -0.831 0.000 1.237 22 I CB -0.152 37.584 38.000 -0.441 0.000 1.418 22 I HN 0.702 nan 8.210 nan 0.000 0.481 23 G N 6.213 114.531 108.800 -0.803 0.000 2.488 23 G HA2 0.595 4.554 3.960 -0.001 0.000 0.318 23 G HA3 0.595 4.554 3.960 -0.001 0.000 0.318 23 G C -0.439 174.417 174.900 -0.073 0.000 1.188 23 G CA -0.618 44.266 45.100 -0.360 0.000 0.944 23 G HN 0.475 nan 8.290 nan 0.000 0.495 24 K N 0.032 120.468 120.400 0.062 0.000 2.270 24 K HA 0.441 4.760 4.320 -0.001 0.000 0.255 24 K C -0.759 175.893 176.600 0.086 0.000 0.936 24 K CA -0.741 55.581 56.287 0.059 0.000 0.809 24 K CB 2.781 35.294 32.500 0.020 0.000 1.131 24 K HN 0.215 nan 8.250 nan 0.000 0.427 25 V N 4.711 124.627 119.914 0.002 0.000 2.521 25 V HA 0.029 4.148 4.120 -0.001 0.000 0.286 25 V C 1.320 177.324 176.094 -0.149 0.000 1.034 25 V CA 0.399 62.583 62.300 -0.194 0.000 1.045 25 V CB 0.429 32.103 31.823 -0.248 0.000 0.974 25 V HN 0.754 nan 8.190 nan 0.000 0.480 26 I N 2.918 123.378 120.570 -0.183 0.000 2.729 26 I HA 0.083 4.252 4.170 -0.001 0.000 0.256 26 I C 0.879 176.925 176.117 -0.118 0.000 1.115 26 I CA 0.734 61.973 61.300 -0.102 0.000 1.446 26 I CB 0.499 38.465 38.000 -0.057 0.000 1.176 26 I HN 0.775 nan 8.210 nan 0.000 0.446 27 S N -0.316 115.279 115.700 -0.175 0.000 2.570 27 S HA 0.398 4.867 4.470 -0.001 0.000 0.270 27 S C -0.835 173.646 174.600 -0.199 0.000 1.149 27 S CA -0.830 57.287 58.200 -0.139 0.000 0.837 27 S CB 2.146 65.309 63.200 -0.062 0.000 1.124 27 S HN 0.260 nan 8.310 nan 0.000 0.465 28 N N 0.504 119.114 118.700 -0.149 0.000 2.581 28 N HA 0.305 5.044 4.740 -0.001 0.000 0.279 28 N C -1.669 173.785 175.510 -0.094 0.000 1.124 28 N CA -0.226 52.728 53.050 -0.160 0.000 0.833 28 N CB 1.170 39.540 38.487 -0.194 0.000 1.338 28 N HN 0.733 nan 8.380 nan 0.000 0.533 29 E N 2.845 123.019 120.200 -0.042 0.000 2.212 29 E HA 0.423 4.772 4.350 -0.001 0.000 0.268 29 E C -2.570 174.016 176.600 -0.024 0.000 0.902 29 E CA -2.042 54.346 56.400 -0.021 0.000 0.779 29 E CB 2.459 32.169 29.700 0.016 0.000 1.172 29 E HN 0.382 nan 8.360 nan 0.000 0.409 30 P HA 0.079 nan 4.420 nan 0.000 0.275 30 P C -0.136 177.129 177.300 -0.059 0.000 1.227 30 P CA 0.022 63.088 63.100 -0.056 0.000 0.781 30 P CB 1.168 32.833 31.700 -0.059 0.000 0.906 31 L N 1.913 123.088 121.223 -0.080 0.000 2.609 31 L HA 0.171 4.510 4.340 -0.001 0.000 0.230 31 L C 0.680 177.489 176.870 -0.102 0.000 1.087 31 L CA 0.080 54.838 54.840 -0.137 0.000 0.874 31 L CB 0.390 42.305 42.059 -0.240 0.000 1.114 31 L HN 0.102 nan 8.230 nan 0.000 0.488 32 V N 1.580 121.454 119.914 -0.066 0.000 2.385 32 V HA 0.167 4.286 4.120 -0.001 0.000 0.269 32 V C 0.342 176.412 176.094 -0.041 0.000 1.043 32 V CA -0.621 61.651 62.300 -0.047 0.000 0.906 32 V CB 1.030 32.836 31.823 -0.029 0.000 0.995 32 V HN 0.160 nan 8.190 nan 0.000 0.467 33 K N 3.241 123.618 120.400 -0.039 0.000 2.120 33 K HA 0.278 4.598 4.320 -0.001 0.000 0.245 33 K C 0.431 177.016 176.600 -0.025 0.000 1.024 33 K CA -0.551 55.718 56.287 -0.030 0.000 0.906 33 K CB 0.839 33.323 32.500 -0.028 0.000 1.051 33 K HN 0.858 nan 8.250 nan 0.000 0.491 34 E N -0.023 120.165 120.200 -0.020 0.000 2.502 34 E HA 0.005 4.354 4.350 -0.001 0.000 0.261 34 E C 0.563 177.153 176.600 -0.017 0.000 0.974 34 E CA 0.342 56.732 56.400 -0.016 0.000 0.936 34 E CB -0.036 29.657 29.700 -0.013 0.000 0.926 34 E HN 0.800 nan 8.360 nan 0.000 0.459 35 G N 2.057 110.849 108.800 -0.013 0.000 2.175 35 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.244 35 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.244 35 G C 0.451 175.341 174.900 -0.018 0.000 0.982 35 G CA -0.230 44.862 45.100 -0.014 0.000 0.641 35 G HN 0.955 nan 8.290 nan 0.000 0.527 36 G N -0.682 108.107 108.800 -0.019 0.000 2.522 36 G HA2 0.637 4.596 3.960 -0.001 0.000 0.304 36 G HA3 0.637 4.596 3.960 -0.001 0.000 0.304 36 G C -0.081 174.815 174.900 -0.006 0.000 1.210 36 G CA -0.846 44.241 45.100 -0.021 0.000 0.960 36 G HN 0.585 nan 8.290 nan 0.000 0.497 37 I N 1.141 121.710 120.570 -0.001 0.000 2.336 37 I HA 0.512 4.681 4.170 -0.001 0.000 0.292 37 I C 0.940 177.076 176.117 0.031 0.000 0.991 37 I CA 0.361 61.672 61.300 0.018 0.000 1.227 37 I CB 0.914 38.927 38.000 0.022 0.000 1.366 37 I HN 0.994 nan 8.210 nan 0.000 0.466 38 G N 6.488 115.315 108.800 0.046 0.000 2.741 38 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.222 38 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.222 38 G C -0.844 174.083 174.900 0.044 0.000 1.364 38 G CA -0.817 44.320 45.100 0.062 0.000 0.866 38 G HN 0.570 nan 8.290 nan 0.000 0.555 39 I N -0.210 120.392 120.570 0.053 0.000 2.466 39 I HA 0.542 4.711 4.170 -0.001 0.000 0.289 39 I C -0.195 175.936 176.117 0.023 0.000 1.026 39 I CA -1.000 60.313 61.300 0.020 0.000 1.078 39 I CB 2.104 40.109 38.000 0.008 0.000 1.249 39 I HN 0.422 nan 8.210 nan 0.000 0.429 40 V N 5.830 125.743 119.914 -0.002 0.000 2.525 40 V HA 0.413 4.532 4.120 -0.001 0.000 0.299 40 V C -0.591 175.485 176.094 -0.030 0.000 1.034 40 V CA -0.692 61.610 62.300 0.004 0.000 0.863 40 V CB 1.859 33.693 31.823 0.018 0.000 0.999 40 V HN 0.595 nan 8.190 nan 0.000 0.423 41 Q N 1.899 121.679 119.800 -0.034 0.000 2.306 41 Q HA 0.482 4.821 4.340 -0.001 0.000 0.265 41 Q C -1.002 174.994 176.000 -0.007 0.000 1.022 41 Q CA -0.785 54.990 55.803 -0.047 0.000 0.853 41 Q CB 2.772 31.449 28.738 -0.102 0.000 1.327 41 Q HN 0.847 nan 8.270 nan 0.000 0.449 42 H N 1.594 120.621 119.070 -0.071 0.000 2.556 42 H HA 0.499 5.054 4.556 -0.002 0.000 0.310 42 H C -0.889 174.385 175.328 -0.090 0.000 1.057 42 H CA -0.184 55.850 56.048 -0.023 0.000 1.264 42 H CB 0.168 29.957 29.762 0.045 0.000 1.404 42 H HN 0.429 nan 8.280 nan 0.000 0.462 43 I N 5.072 125.408 120.570 -0.390 0.000 2.406 43 I HA 0.278 4.447 4.170 -0.001 0.000 0.290 43 I C -0.376 175.403 176.117 -0.563 0.000 0.999 43 I CA -0.819 60.208 61.300 -0.456 0.000 1.124 43 I CB 1.658 39.378 38.000 -0.467 0.000 1.289 43 I HN 0.442 nan 8.210 nan 0.000 0.441 44 K N 6.190 126.273 120.400 -0.529 0.000 2.244 44 K HA 0.633 4.953 4.320 -0.001 0.000 0.260 44 K C -1.581 174.731 176.600 -0.480 0.000 0.951 44 K CA -0.423 55.662 56.287 -0.336 0.000 0.826 44 K CB 1.141 33.580 32.500 -0.102 0.000 1.108 44 K HN 0.317 nan 8.250 nan 0.000 0.433 45 F N 1.403 121.324 119.950 -0.049 0.000 2.492 45 F HA 0.245 4.771 4.527 -0.002 0.000 0.327 45 F C 0.350 176.173 175.800 0.037 0.000 1.079 45 F CA -0.983 57.007 58.000 -0.016 0.000 0.967 45 F CB 1.272 40.259 39.000 -0.021 0.000 1.169 45 F HN 0.441 nan 8.300 nan 0.000 0.472 46 D N 2.136 122.679 120.400 0.237 0.000 2.277 46 D HA 0.256 4.895 4.640 -0.001 0.000 0.249 46 D C 0.321 176.795 176.300 0.289 0.000 1.134 46 D CA 0.146 54.263 54.000 0.195 0.000 0.863 46 D CB 1.137 42.018 40.800 0.135 0.000 1.143 46 D HN 0.545 nan 8.370 nan 0.000 0.458 47 L N 2.429 123.787 121.223 0.226 0.000 2.640 47 L HA 0.078 4.417 4.340 -0.001 0.000 0.230 47 L C 1.046 177.990 176.870 0.124 0.000 1.123 47 L CA -0.070 54.866 54.840 0.161 0.000 0.900 47 L CB 0.001 42.063 42.059 0.005 0.000 1.146 47 L HN 0.425 nan 8.230 nan 0.000 0.484 48 T N -1.522 113.130 114.554 0.164 0.000 2.940 48 T HA 0.334 4.683 4.350 -0.001 0.000 0.309 48 T C 1.264 176.088 174.700 0.206 0.000 1.056 48 T CA 0.436 62.616 62.100 0.132 0.000 1.137 48 T CB 1.325 70.255 68.868 0.104 0.000 0.976 48 T HN 0.432 nan 8.240 nan 0.000 0.547 49 G N 1.119 110.014 108.800 0.159 0.000 2.176 49 G HA2 0.152 4.111 3.960 -0.001 0.000 0.232 49 G HA3 0.152 4.111 3.960 -0.001 0.000 0.232 49 G C 0.288 175.356 174.900 0.280 0.000 0.986 49 G CA -0.111 45.111 45.100 0.204 0.000 0.643 49 G HN 1.509 nan 8.290 nan 0.000 0.522 50 G N -0.558 108.323 108.800 0.135 0.000 2.766 50 G HA2 0.621 4.580 3.960 -0.001 0.000 0.288 50 G HA3 0.621 4.580 3.960 -0.001 0.000 0.288 50 G C -0.076 174.783 174.900 -0.068 0.000 1.408 50 G CA 0.328 45.421 45.100 -0.013 0.000 0.852 50 G HN 0.869 nan 8.290 nan 0.000 0.487 51 N N 0.224 118.944 118.700 0.034 0.000 2.416 51 N HA 0.081 4.820 4.740 -0.001 0.000 0.267 51 N C -0.131 175.395 175.510 0.027 0.000 1.294 51 N CA -0.483 52.571 53.050 0.007 0.000 0.891 51 N CB 0.624 39.110 38.487 -0.003 0.000 1.238 51 N HN 0.326 nan 8.380 nan 0.000 0.508 52 L N 1.237 122.458 121.223 -0.003 0.000 2.433 52 L HA 0.298 4.637 4.340 -0.001 0.000 0.275 52 L C -0.358 176.555 176.870 0.072 0.000 1.128 52 L CA 0.690 55.562 54.840 0.054 0.000 0.875 52 L CB -0.124 41.856 42.059 -0.131 0.000 1.171 52 L HN 0.181 nan 8.230 nan 0.000 0.463 53 K N 5.668 126.126 120.400 0.095 0.000 2.340 53 K HA 0.641 4.961 4.320 -0.001 0.000 0.244 53 K C -1.490 175.199 176.600 0.148 0.000 0.973 53 K CA -0.595 55.723 56.287 0.051 0.000 0.828 53 K CB 2.615 35.089 32.500 -0.042 0.000 1.226 53 K HN 0.527 nan 8.250 nan 0.000 0.437 54 Y N -1.203 119.059 120.300 -0.063 0.000 2.750 54 Y HA 0.624 5.173 4.550 -0.002 0.000 0.335 54 Y C -1.105 174.740 175.900 -0.091 0.000 1.252 54 Y CA -1.503 56.557 58.100 -0.065 0.000 1.064 54 Y CB 0.677 39.101 38.460 -0.059 0.000 1.321 54 Y HN 0.542 nan 8.280 nan 0.000 0.451 55 I N -1.445 119.146 120.570 0.035 0.000 3.145 55 I HA 0.736 4.905 4.170 -0.001 0.000 0.313 55 I C -1.001 175.138 176.117 0.037 0.000 1.122 55 I CA -1.567 59.688 61.300 -0.076 0.000 0.987 55 I CB 2.157 40.099 38.000 -0.096 0.000 1.236 55 I HN 0.566 nan 8.210 nan 0.000 0.453 56 E N 1.713 121.893 120.200 -0.032 0.000 2.452 56 E HA 0.395 4.744 4.350 -0.001 0.000 0.261 56 E C 0.860 177.501 176.600 0.067 0.000 0.987 56 E CA 1.462 57.861 56.400 -0.001 0.000 0.926 56 E CB 0.332 30.030 29.700 -0.002 0.000 0.934 56 E HN 0.993 nan 8.360 nan 0.000 0.452 57 G N 2.000 110.803 108.800 0.005 0.000 2.213 57 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.236 57 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.236 57 G C 0.273 175.199 174.900 0.043 0.000 0.991 57 G CA 0.051 45.190 45.100 0.064 0.000 0.629 57 G HN 0.454 nan 8.290 nan 0.000 0.517 58 Q N 0.209 120.028 119.800 0.033 0.000 2.316 58 Q HA 0.697 5.036 4.340 -0.001 0.000 0.215 58 Q C -0.047 175.940 176.000 -0.022 0.000 1.020 58 Q CA 0.158 55.976 55.803 0.026 0.000 0.970 58 Q CB 1.145 29.913 28.738 0.051 0.000 1.187 58 Q HN 0.305 nan 8.270 nan 0.000 0.546 59 S N -0.134 115.549 115.700 -0.030 0.000 2.671 59 S HA 0.737 5.206 4.470 -0.001 0.000 0.299 59 S C -0.672 173.885 174.600 -0.071 0.000 1.116 59 S CA -0.771 57.394 58.200 -0.060 0.000 0.912 59 S CB 1.141 64.306 63.200 -0.058 0.000 1.130 59 S HN 0.547 nan 8.310 nan 0.000 0.501 60 I N -1.718 118.805 120.570 -0.078 0.000 2.934 60 I HA 0.947 5.116 4.170 -0.001 0.000 0.306 60 I C -0.042 176.054 176.117 -0.034 0.000 1.110 60 I CA -1.179 60.075 61.300 -0.076 0.000 1.019 60 I CB 1.789 39.700 38.000 -0.148 0.000 1.227 60 I HN 0.679 nan 8.210 nan 0.000 0.434 61 G N 3.758 112.543 108.800 -0.025 0.000 2.410 61 G HA2 0.698 4.658 3.960 -0.001 0.000 0.330 61 G HA3 0.698 4.658 3.960 -0.001 0.000 0.330 61 G C -0.821 174.090 174.900 0.018 0.000 1.142 61 G CA -0.578 44.524 45.100 0.003 0.000 0.902 61 G HN 0.435 nan 8.290 nan 0.000 0.491 62 I N 1.659 122.284 120.570 0.092 0.000 2.466 62 I HA 0.332 4.501 4.170 -0.001 0.000 0.289 62 I C -0.403 175.770 176.117 0.093 0.000 1.026 62 I CA -0.709 60.641 61.300 0.084 0.000 1.078 62 I CB 1.820 39.908 38.000 0.147 0.000 1.249 62 I HN 0.320 nan 8.210 nan 0.000 0.429 63 I N 8.296 128.891 120.570 0.042 0.000 2.306 63 I HA 0.250 4.420 4.170 -0.001 0.000 0.288 63 I C -2.008 174.076 176.117 -0.055 0.000 1.036 63 I CA -1.608 59.694 61.300 0.002 0.000 1.221 63 I CB 1.405 39.394 38.000 -0.019 0.000 1.385 63 I HN 0.250 nan 8.210 nan 0.000 0.472 64 P HA 0.285 nan 4.420 nan 0.000 0.277 64 P C -2.613 174.458 177.300 -0.382 0.000 1.240 64 P CA -1.423 61.423 63.100 -0.423 0.000 0.798 64 P CB 0.325 31.867 31.700 -0.263 0.000 0.979 65 P HA 0.303 nan 4.420 nan 0.000 0.276 65 P C 0.307 177.489 177.300 -0.198 0.000 1.261 65 P CA 0.557 63.483 63.100 -0.290 0.000 0.800 65 P CB 0.256 31.788 31.700 -0.279 0.000 1.066 66 G N -1.096 107.632 108.800 -0.120 0.000 2.710 66 G HA2 0.093 4.052 3.960 -0.001 0.000 0.668 66 G HA3 0.093 4.052 3.960 -0.001 0.000 0.668 66 G C -0.678 174.187 174.900 -0.059 0.000 1.320 66 G CA -0.326 44.727 45.100 -0.079 0.000 0.860 66 G HN 0.722 nan 8.290 nan 0.000 0.538 67 V N -1.949 117.941 119.914 -0.040 0.000 2.919 67 V HA 0.893 5.012 4.120 -0.001 0.000 0.316 67 V C 0.401 176.484 176.094 -0.018 0.000 1.077 67 V CA 0.100 62.384 62.300 -0.027 0.000 0.977 67 V CB 1.781 33.591 31.823 -0.021 0.000 1.039 67 V HN 1.443 nan 8.190 nan 0.000 0.441 68 D N 1.575 121.969 120.400 -0.011 0.000 2.440 68 D HA 0.174 4.813 4.640 -0.001 0.000 0.269 68 D C 1.109 177.409 176.300 0.000 0.000 1.249 68 D CA -0.106 53.893 54.000 -0.001 0.000 1.055 68 D CB 0.420 41.222 40.800 0.004 0.000 1.104 68 D HN 0.796 nan 8.370 nan 0.000 0.561 69 K N -0.964 119.440 120.400 0.006 0.000 2.360 69 K HA -0.122 4.197 4.320 -0.001 0.000 0.201 69 K C 0.394 176.995 176.600 0.002 0.000 1.046 69 K CA 1.003 57.293 56.287 0.005 0.000 0.940 69 K CB -0.386 32.120 32.500 0.010 0.000 0.748 69 K HN 0.192 nan 8.250 nan 0.000 0.465 70 N N 0.387 119.088 118.700 0.002 0.000 2.230 70 N HA 0.062 4.801 4.740 -0.001 0.000 0.202 70 N C 0.617 176.126 175.510 -0.003 0.000 1.119 70 N CA 0.789 53.839 53.050 0.000 0.000 0.851 70 N CB 1.205 39.693 38.487 0.001 0.000 0.990 70 N HN 0.532 nan 8.380 nan 0.000 0.497 71 G N 1.004 109.801 108.800 -0.005 0.000 2.162 71 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.260 71 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.260 71 G C -0.033 174.861 174.900 -0.009 0.000 0.976 71 G CA 0.131 45.227 45.100 -0.007 0.000 0.655 71 G HN 0.145 nan 8.290 nan 0.000 0.533 72 K N 0.717 121.112 120.400 -0.008 0.000 2.143 72 K HA 0.460 4.779 4.320 -0.001 0.000 0.272 72 K C -2.477 174.115 176.600 -0.013 0.000 1.001 72 K CA -2.250 54.032 56.287 -0.009 0.000 0.915 72 K CB 1.117 33.614 32.500 -0.006 0.000 1.047 72 K HN 0.019 nan 8.250 nan 0.000 0.458 73 P HA -0.046 nan 4.420 nan 0.000 0.265 73 P C -0.241 177.045 177.300 -0.023 0.000 1.187 73 P CA 0.291 63.377 63.100 -0.024 0.000 0.766 73 P CB 0.458 32.145 31.700 -0.022 0.000 0.820 74 E N 2.957 123.137 120.200 -0.033 0.000 2.392 74 E HA 0.061 4.410 4.350 -0.001 0.000 0.264 74 E C 0.161 176.747 176.600 -0.023 0.000 1.024 74 E CA 0.267 56.650 56.400 -0.028 0.000 0.903 74 E CB 0.617 30.291 29.700 -0.044 0.000 0.963 74 E HN 0.350 nan 8.360 nan 0.000 0.432 75 K N 1.147 121.540 120.400 -0.012 0.000 2.109 75 K HA 0.304 4.623 4.320 -0.001 0.000 0.243 75 K C 0.224 176.822 176.600 -0.003 0.000 1.006 75 K CA -0.855 55.426 56.287 -0.009 0.000 0.917 75 K CB 0.487 32.983 32.500 -0.007 0.000 1.081 75 K HN 0.274 nan 8.250 nan 0.000 0.468 76 L N -0.776 120.445 121.223 -0.003 0.000 2.467 76 L HA 0.377 4.716 4.340 -0.001 0.000 0.270 76 L C -0.392 176.471 176.870 -0.011 0.000 1.205 76 L CA -0.028 54.815 54.840 0.005 0.000 0.828 76 L CB 0.317 42.376 42.059 0.000 0.000 1.101 76 L HN 0.311 nan 8.230 nan 0.000 0.479 77 R N 2.222 122.722 120.500 -0.001 0.000 2.599 77 R HA 0.703 5.042 4.340 -0.001 0.000 0.295 77 R C -1.077 175.075 176.300 -0.246 0.000 0.963 77 R CA -0.544 55.484 56.100 -0.120 0.000 0.883 77 R CB 1.623 31.888 30.300 -0.058 0.000 1.171 77 R HN 0.735 nan 8.270 nan 0.000 0.450 78 L N 3.482 124.465 121.223 -0.401 0.000 2.350 78 L HA 0.473 4.812 4.340 -0.001 0.000 0.275 78 L C -0.805 175.615 176.870 -0.750 0.000 1.099 78 L CA -0.429 54.182 54.840 -0.381 0.000 0.808 78 L CB 0.594 42.502 42.059 -0.250 0.000 1.149 78 L HN 0.527 nan 8.230 nan 0.000 0.442 79 Y N 0.209 120.420 120.300 -0.148 0.000 2.421 79 Y HA 0.247 4.796 4.550 -0.002 0.000 0.339 79 Y C 0.273 176.083 175.900 -0.150 0.000 0.996 79 Y CA -0.724 57.277 58.100 -0.164 0.000 1.046 79 Y CB 2.128 40.515 38.460 -0.122 0.000 1.226 79 Y HN 0.458 nan 8.280 nan 0.000 0.445 80 S N 3.568 119.254 115.700 -0.024 0.000 2.549 80 S HA 0.266 4.735 4.470 -0.001 0.000 0.286 80 S C 0.141 174.705 174.600 -0.059 0.000 1.314 80 S CA -0.382 57.793 58.200 -0.042 0.000 1.062 80 S CB 0.049 63.234 63.200 -0.024 0.000 0.865 80 S HN 0.417 nan 8.310 nan 0.000 0.498 81 I N 2.349 122.852 120.570 -0.112 0.000 2.556 81 I HA 0.100 4.269 4.170 -0.001 0.000 0.284 81 I C 1.154 177.168 176.117 -0.171 0.000 1.114 81 I CA -0.162 61.035 61.300 -0.171 0.000 1.418 81 I CB 0.817 38.674 38.000 -0.238 0.000 1.394 81 I HN 0.804 nan 8.210 nan 0.000 0.552 82 A N 4.528 127.247 122.820 -0.168 0.000 2.220 82 A HA 0.116 4.435 4.320 -0.001 0.000 0.211 82 A C 0.922 178.352 177.584 -0.256 0.000 1.176 82 A CA 0.216 52.128 52.037 -0.210 0.000 0.834 82 A CB -0.098 18.829 19.000 -0.121 0.000 0.868 82 A HN 0.717 nan 8.150 nan 0.000 0.488 83 S N -0.248 115.372 115.700 -0.132 0.000 2.638 83 S HA 0.545 5.014 4.470 -0.001 0.000 0.298 83 S C 0.329 174.959 174.600 0.050 0.000 1.111 83 S CA 0.108 58.283 58.200 -0.041 0.000 1.027 83 S CB 0.978 64.236 63.200 0.096 0.000 1.064 83 S HN 0.565 nan 8.310 nan 0.000 0.525 84 T N -1.145 113.431 114.554 0.036 0.000 2.698 84 T HA 0.219 4.569 4.350 -0.001 0.000 0.295 84 T C 1.495 176.155 174.700 -0.067 0.000 1.007 84 T CA -0.387 61.708 62.100 -0.009 0.000 0.980 84 T CB 0.188 69.061 68.868 0.008 0.000 1.036 84 T HN 0.886 nan 8.240 nan 0.000 0.526 85 R N 0.115 120.387 120.500 -0.380 0.000 2.159 85 R HA -0.154 4.185 4.340 -0.001 0.000 0.237 85 R C 1.524 177.435 176.300 -0.648 0.000 1.131 85 R CA 1.603 57.208 56.100 -0.824 0.000 0.982 85 R CB -0.797 29.054 30.300 -0.749 0.000 0.868 85 R HN 0.732 nan 8.270 nan 0.000 0.453 86 H N 0.445 119.415 119.070 -0.166 0.000 2.551 86 H HA 0.248 4.802 4.556 -0.003 0.000 0.266 86 H C 1.065 176.404 175.328 0.017 0.000 0.964 86 H CA 0.843 56.848 56.048 -0.072 0.000 1.180 86 H CB 0.277 30.023 29.762 -0.027 0.000 1.408 86 H HN 0.524 nan 8.280 nan 0.000 0.563 87 G N 1.194 110.097 108.800 0.172 0.000 2.730 87 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.686 87 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.686 87 G C 0.121 175.136 174.900 0.191 0.000 1.343 87 G CA -0.122 45.100 45.100 0.204 0.000 0.826 87 G HN 0.185 nan 8.290 nan 0.000 0.582 88 D N 0.025 120.538 120.400 0.188 0.000 2.221 88 D HA -0.050 4.589 4.640 -0.001 0.000 0.204 88 D C 1.616 178.018 176.300 0.169 0.000 0.982 88 D CA 1.609 55.733 54.000 0.208 0.000 0.857 88 D CB 0.075 41.009 40.800 0.222 0.000 0.934 88 D HN 0.538 nan 8.370 nan 0.000 0.475 89 D N -0.072 120.407 120.400 0.132 0.000 2.340 89 D HA 0.023 4.662 4.640 -0.001 0.000 0.217 89 D C 0.467 176.813 176.300 0.076 0.000 1.081 89 D CA -0.019 54.037 54.000 0.093 0.000 0.842 89 D CB 1.269 42.114 40.800 0.076 0.000 0.934 89 D HN -0.123 nan 8.370 nan 0.000 0.511 90 V N 2.537 122.513 119.914 0.102 0.000 5.820 90 V HA -0.261 3.859 4.120 -0.001 0.000 0.300 90 V C 0.440 176.543 176.094 0.014 0.000 0.585 90 V CA 1.482 63.822 62.300 0.067 0.000 0.629 90 V CB -1.791 30.035 31.823 0.005 0.000 0.291 90 V HN 0.373 nan 8.190 nan 0.000 0.887 91 D N -1.957 118.477 120.400 0.056 0.000 2.520 91 D HA 0.170 4.809 4.640 -0.001 0.000 0.223 91 D C 0.460 176.794 176.300 0.056 0.000 1.186 91 D CA 0.334 54.356 54.000 0.037 0.000 0.821 91 D CB 0.186 41.011 40.800 0.041 0.000 1.072 91 D HN 0.480 nan 8.370 nan 0.000 0.518 92 D N 0.600 121.057 120.400 0.095 0.000 2.911 92 D HA -0.186 4.453 4.640 -0.001 0.000 0.227 92 D C 0.561 176.902 176.300 0.069 0.000 1.164 92 D CA 0.712 54.763 54.000 0.085 0.000 0.782 92 D CB -0.911 39.935 40.800 0.076 0.000 1.094 92 D HN 0.478 nan 8.370 nan 0.000 0.425 93 K N -0.684 119.768 120.400 0.087 0.000 2.402 93 K HA 0.090 4.410 4.320 -0.001 0.000 0.203 93 K C 0.985 177.656 176.600 0.118 0.000 1.077 93 K CA 0.605 56.944 56.287 0.088 0.000 1.051 93 K CB 1.219 33.764 32.500 0.074 0.000 0.907 93 K HN 0.375 nan 8.250 nan 0.000 0.554 94 T N -2.227 112.417 114.554 0.150 0.000 2.804 94 T HA 0.656 5.005 4.350 -0.001 0.000 0.290 94 T C -1.050 173.789 174.700 0.233 0.000 1.099 94 T CA -0.797 61.408 62.100 0.175 0.000 1.011 94 T CB 1.870 70.823 68.868 0.142 0.000 1.291 94 T HN 0.035 nan 8.240 nan 0.000 0.523 95 I N 0.117 120.799 120.570 0.186 0.000 2.752 95 I HA 0.631 4.800 4.170 -0.001 0.000 0.295 95 I C -1.366 174.814 176.117 0.106 0.000 1.219 95 I CA -0.421 60.926 61.300 0.078 0.000 1.030 95 I CB 2.221 40.108 38.000 -0.188 0.000 1.259 95 I HN 0.866 nan 8.210 nan 0.000 0.423 96 S N 6.241 121.938 115.700 -0.005 0.000 2.599 96 S HA 0.765 5.234 4.470 -0.001 0.000 0.294 96 S C -0.983 173.537 174.600 -0.133 0.000 1.094 96 S CA -0.654 57.493 58.200 -0.088 0.000 0.931 96 S CB 2.081 65.146 63.200 -0.224 0.000 1.093 96 S HN 0.439 nan 8.310 nan 0.000 0.488 97 L N 0.752 121.874 121.223 -0.170 0.000 2.350 97 L HA 0.655 4.994 4.340 -0.001 0.000 0.260 97 L C -0.982 175.790 176.870 -0.162 0.000 1.015 97 L CA -0.792 53.978 54.840 -0.116 0.000 0.821 97 L CB 2.039 44.077 42.059 -0.034 0.000 1.370 97 L HN 0.730 nan 8.230 nan 0.000 0.416 98 C N 2.742 122.026 119.300 -0.027 0.000 2.362 98 C HA 0.698 5.158 4.460 -0.001 0.000 0.309 98 C C -0.471 174.554 174.990 0.058 0.000 1.110 98 C CA -0.347 58.715 59.018 0.074 0.000 1.485 98 C CB -0.064 27.799 27.740 0.205 0.000 1.949 98 C HN 0.472 nan 8.230 nan 0.000 0.419 99 V N 6.871 126.782 119.914 -0.006 0.000 2.417 99 V HA 0.534 4.653 4.120 -0.001 0.000 0.291 99 V C 0.198 176.321 176.094 0.049 0.000 1.024 99 V CA -0.502 61.794 62.300 -0.006 0.000 0.861 99 V CB 1.457 33.167 31.823 -0.187 0.000 0.985 99 V HN 0.812 nan 8.190 nan 0.000 0.436 100 R N 3.463 124.038 120.500 0.124 0.000 2.297 100 R HA 0.364 4.703 4.340 -0.001 0.000 0.308 100 R C 0.004 176.392 176.300 0.146 0.000 1.029 100 R CA -0.490 55.688 56.100 0.129 0.000 0.929 100 R CB 0.993 31.392 30.300 0.164 0.000 1.046 100 R HN 0.834 nan 8.270 nan 0.000 0.461 101 Q N 4.428 124.308 119.800 0.134 0.000 2.281 101 Q HA 0.077 4.416 4.340 -0.001 0.000 0.267 101 Q C -0.867 175.261 176.000 0.214 0.000 1.053 101 Q CA -0.456 55.454 55.803 0.178 0.000 0.905 101 Q CB 0.819 29.670 28.738 0.188 0.000 1.195 101 Q HN 0.497 nan 8.270 nan 0.000 0.398 102 L N 5.089 126.455 121.223 0.237 0.000 2.367 102 L HA 0.234 4.573 4.340 -0.001 0.000 0.275 102 L C -0.956 176.081 176.870 0.280 0.000 1.129 102 L CA 0.661 55.653 54.840 0.253 0.000 0.839 102 L CB 0.616 42.829 42.059 0.257 0.000 1.133 102 L HN 0.768 nan 8.230 nan 0.000 0.453 103 E N 4.228 124.583 120.200 0.259 0.000 2.335 103 E HA 0.570 4.919 4.350 -0.001 0.000 0.280 103 E C -1.628 175.088 176.600 0.193 0.000 0.918 103 E CA -0.805 55.670 56.400 0.124 0.000 0.765 103 E CB 1.295 31.046 29.700 0.085 0.000 1.218 103 E HN 0.567 nan 8.360 nan 0.000 0.425 104 Y N 0.602 120.855 120.300 -0.078 0.000 3.097 104 Y HA 0.666 5.215 4.550 -0.002 0.000 0.291 104 Y C -0.708 175.155 175.900 -0.061 0.000 1.799 104 Y CA -0.794 57.283 58.100 -0.039 0.000 1.074 104 Y CB 0.663 39.120 38.460 -0.006 0.000 1.789 104 Y HN 0.810 nan 8.280 nan 0.000 0.446 105 K N -1.863 118.614 120.400 0.128 0.000 1.791 105 K HA 0.364 4.683 4.320 -0.001 0.000 0.260 105 K C 0.279 176.987 176.600 0.181 0.000 0.699 105 K CA -0.257 56.048 56.287 0.031 0.000 0.474 105 K CB 0.500 33.094 32.500 0.156 0.000 2.095 105 K HN 0.611 nan 8.250 nan 0.000 0.693 106 H N 1.274 120.347 119.070 0.005 0.000 1.906 106 H HA -0.217 4.338 4.556 -0.002 0.000 0.189 106 H C -1.288 174.074 175.328 0.056 0.000 1.175 106 H CA 3.225 59.285 56.048 0.022 0.000 1.602 106 H CB -2.575 27.198 29.762 0.019 0.000 1.921 106 H HN 0.503 nan 8.280 nan 0.000 0.801 107 P HA -0.183 nan 4.420 nan 0.000 0.219 107 P C 1.024 178.411 177.300 0.145 0.000 1.147 107 P CA 2.132 65.323 63.100 0.152 0.000 0.821 107 P CB 0.134 31.910 31.700 0.126 0.000 0.771 108 E N -2.864 117.459 120.200 0.204 0.000 2.467 108 E HA 0.217 4.566 4.350 -0.001 0.000 0.213 108 E C 0.513 177.172 176.600 0.099 0.000 0.823 108 E CA 0.331 56.847 56.400 0.192 0.000 1.233 108 E CB 0.809 30.753 29.700 0.408 0.000 1.233 108 E HN 0.026 nan 8.360 nan 0.000 0.585 109 S N -1.743 113.978 115.700 0.035 0.000 2.615 109 S HA 0.474 4.943 4.470 -0.001 0.000 0.269 109 S C 0.929 175.460 174.600 -0.116 0.000 1.161 109 S CA 0.024 58.197 58.200 -0.045 0.000 0.817 109 S CB 1.029 64.183 63.200 -0.077 0.000 1.131 109 S HN 0.108 nan 8.310 nan 0.000 0.467 110 G N 1.715 110.440 108.800 -0.124 0.000 2.878 110 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.267 110 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.267 110 G C 0.618 175.319 174.900 -0.331 0.000 1.104 110 G CA 2.223 47.216 45.100 -0.177 0.000 0.746 110 G HN 0.912 nan 8.290 nan 0.000 0.696 111 E N -3.071 116.948 120.200 -0.301 0.000 4.380 111 E HA 0.288 4.637 4.350 -0.001 0.000 0.137 111 E C -0.447 175.996 176.600 -0.260 0.000 1.142 111 E CA -0.178 56.007 56.400 -0.358 0.000 0.794 111 E CB -0.004 29.540 29.700 -0.260 0.000 1.904 111 E HN 0.087 nan 8.360 nan 0.000 0.423 112 T N 1.448 115.856 114.554 -0.242 0.000 2.831 112 T HA 0.200 4.549 4.350 -0.001 0.000 0.291 112 T C -0.448 173.867 174.700 -0.641 0.000 0.981 112 T CA 0.040 61.898 62.100 -0.403 0.000 1.174 112 T CB 0.145 68.782 68.868 -0.385 0.000 0.929 112 T HN 0.141 nan 8.240 nan 0.000 0.532 113 V N 4.773 124.191 119.914 -0.827 0.000 2.483 113 V HA 0.423 4.542 4.120 -0.001 0.000 0.295 113 V C -0.819 174.766 176.094 -0.849 0.000 1.035 113 V CA -0.930 60.857 62.300 -0.855 0.000 0.896 113 V CB 1.187 32.308 31.823 -1.169 0.000 0.986 113 V HN 0.723 nan 8.190 nan 0.000 0.447 114 Y N 1.676 121.862 120.300 -0.190 0.000 2.335 114 Y HA 0.630 5.179 4.550 -0.002 0.000 0.338 114 Y C 0.941 176.853 175.900 0.021 0.000 0.977 114 Y CA -0.682 57.384 58.100 -0.056 0.000 1.114 114 Y CB 1.591 40.028 38.460 -0.039 0.000 1.182 114 Y HN 0.763 nan 8.280 nan 0.000 0.463 115 G N 1.673 110.624 108.800 0.252 0.000 2.380 115 G HA2 0.244 4.203 3.960 -0.001 0.000 0.242 115 G HA3 0.244 4.203 3.960 -0.001 0.000 0.242 115 G C 0.773 175.790 174.900 0.195 0.000 1.298 115 G CA -0.400 44.837 45.100 0.230 0.000 0.878 115 G HN 0.635 nan 8.290 nan 0.000 0.542 116 V N 2.178 122.186 119.914 0.157 0.000 2.223 116 V HA -0.235 3.884 4.120 -0.001 0.000 0.244 116 V C 2.922 179.115 176.094 0.165 0.000 1.045 116 V CA 2.172 64.547 62.300 0.126 0.000 1.000 116 V CB -0.887 30.982 31.823 0.077 0.000 0.635 116 V HN 0.888 nan 8.190 nan 0.000 0.445 117 C N 0.741 120.155 119.300 0.190 0.000 2.446 117 C HA -0.102 4.357 4.460 -0.001 0.000 0.277 117 C C 3.376 178.540 174.990 0.289 0.000 1.275 117 C CA 1.352 60.532 59.018 0.271 0.000 1.727 117 C CB -1.039 26.882 27.740 0.301 0.000 2.010 117 C HN 0.795 nan 8.230 nan 0.000 0.486 118 S N -0.606 115.253 115.700 0.264 0.000 2.402 118 S HA -0.149 4.321 4.470 -0.001 0.000 0.229 118 S C 1.608 176.310 174.600 0.170 0.000 1.021 118 S CA 2.112 60.432 58.200 0.200 0.000 0.974 118 S CB -0.946 62.396 63.200 0.238 0.000 0.800 118 S HN 0.661 nan 8.310 nan 0.000 0.484 119 T N 1.039 115.711 114.554 0.198 0.000 2.857 119 T HA -0.009 4.340 4.350 -0.001 0.000 0.266 119 T C 1.438 176.258 174.700 0.199 0.000 1.048 119 T CA 1.287 63.494 62.100 0.179 0.000 1.139 119 T CB -0.571 68.341 68.868 0.072 0.000 0.874 119 T HN 0.584 nan 8.240 nan 0.000 0.455 120 Y N 2.011 122.346 120.300 0.058 0.000 2.128 120 Y HA -0.090 4.459 4.550 -0.002 0.000 0.284 120 Y C 1.900 177.831 175.900 0.051 0.000 1.154 120 Y CA 1.093 59.218 58.100 0.041 0.000 1.149 120 Y CB -0.700 37.778 38.460 0.031 0.000 0.976 120 Y HN 0.123 nan 8.280 nan 0.000 0.505 121 L N -0.242 120.887 121.223 -0.157 0.000 2.027 121 L HA -0.196 4.143 4.340 -0.001 0.000 0.206 121 L C 2.642 179.396 176.870 -0.194 0.000 1.074 121 L CA 2.013 56.676 54.840 -0.296 0.000 0.745 121 L CB -1.096 40.823 42.059 -0.234 0.000 0.898 121 L HN 0.400 nan 8.230 nan 0.000 0.433 122 T N -4.270 110.239 114.554 -0.075 0.000 2.929 122 T HA -0.205 4.144 4.350 -0.001 0.000 0.271 122 T C 1.241 175.791 174.700 -0.250 0.000 1.085 122 T CA 1.302 63.327 62.100 -0.124 0.000 1.125 122 T CB -0.427 68.398 68.868 -0.071 0.000 0.874 122 T HN 0.382 nan 8.240 nan 0.000 0.494 123 H N -0.458 118.535 119.070 -0.127 0.000 2.594 123 H HA 0.520 5.075 4.556 -0.002 0.000 0.279 123 H C 0.351 175.595 175.328 -0.140 0.000 1.042 123 H CA -0.860 55.120 56.048 -0.113 0.000 1.177 123 H CB 0.045 29.757 29.762 -0.083 0.000 1.524 123 H HN 0.384 nan 8.280 nan 0.000 0.537 124 I N 1.853 122.338 120.570 -0.141 0.000 2.648 124 I HA -0.023 4.146 4.170 -0.001 0.000 0.284 124 I C -0.088 175.939 176.117 -0.151 0.000 1.153 124 I CA -0.217 60.963 61.300 -0.200 0.000 1.426 124 I CB 0.496 38.275 38.000 -0.369 0.000 1.381 124 I HN 0.131 nan 8.210 nan 0.000 0.571 125 E N 8.215 128.352 120.200 -0.105 0.000 2.277 125 E HA 0.367 4.716 4.350 -0.001 0.000 0.274 125 E C -2.288 174.254 176.600 -0.098 0.000 1.022 125 E CA -1.994 54.354 56.400 -0.087 0.000 0.853 125 E CB 0.774 30.445 29.700 -0.049 0.000 1.086 125 E HN 0.372 nan 8.360 nan 0.000 0.397 126 P HA 0.038 nan 4.420 nan 0.000 0.266 126 P C 0.712 177.975 177.300 -0.062 0.000 1.195 126 P CA 0.969 64.013 63.100 -0.094 0.000 0.768 126 P CB 0.494 32.147 31.700 -0.078 0.000 0.838 127 G N 1.165 109.933 108.800 -0.053 0.000 2.258 127 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.233 127 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.233 127 G C 0.409 175.297 174.900 -0.021 0.000 1.006 127 G CA -0.042 45.040 45.100 -0.030 0.000 0.620 127 G HN 0.582 nan 8.290 nan 0.000 0.511 128 S N 1.446 117.131 115.700 -0.026 0.000 2.572 128 S HA 0.442 4.911 4.470 -0.001 0.000 0.279 128 S C 0.230 174.839 174.600 0.015 0.000 1.341 128 S CA -0.100 58.098 58.200 -0.003 0.000 1.043 128 S CB 1.130 64.326 63.200 -0.007 0.000 0.887 128 S HN 0.478 nan 8.310 nan 0.000 0.516 129 E N 1.199 121.412 120.200 0.021 0.000 2.249 129 E HA 0.454 4.803 4.350 -0.001 0.000 0.280 129 E C -1.004 175.625 176.600 0.048 0.000 1.016 129 E CA -0.531 55.870 56.400 0.002 0.000 0.830 129 E CB 1.216 30.894 29.700 -0.037 0.000 1.081 129 E HN 0.225 nan 8.360 nan 0.000 0.395 130 V N 3.021 122.950 119.914 0.024 0.000 2.735 130 V HA 0.242 4.361 4.120 -0.001 0.000 0.310 130 V C -0.378 175.668 176.094 -0.079 0.000 1.061 130 V CA -1.057 61.278 62.300 0.058 0.000 0.913 130 V CB 2.017 33.912 31.823 0.120 0.000 1.005 130 V HN 0.572 nan 8.190 nan 0.000 0.428 131 K N 4.403 124.776 120.400 -0.045 0.000 2.285 131 K HA 0.615 4.934 4.320 -0.001 0.000 0.286 131 K C -0.991 175.552 176.600 -0.096 0.000 1.072 131 K CA -0.025 56.208 56.287 -0.090 0.000 0.913 131 K CB 0.857 33.327 32.500 -0.050 0.000 1.067 131 K HN 0.492 nan 8.250 nan 0.000 0.479 132 I N 2.324 122.820 120.570 -0.124 0.000 2.474 132 I HA 0.261 4.430 4.170 -0.001 0.000 0.294 132 I C 0.313 176.417 176.117 -0.022 0.000 1.005 132 I CA -0.685 60.551 61.300 -0.106 0.000 1.113 132 I CB 2.153 40.074 38.000 -0.132 0.000 1.289 132 I HN 0.633 nan 8.210 nan 0.000 0.436 133 T N 1.293 115.848 114.554 0.001 0.000 2.916 133 T HA 0.937 5.286 4.350 -0.001 0.000 0.292 133 T C -0.050 174.685 174.700 0.057 0.000 1.064 133 T CA -0.182 61.962 62.100 0.073 0.000 1.011 133 T CB 2.183 71.085 68.868 0.057 0.000 1.152 133 T HN 1.196 nan 8.240 nan 0.000 0.510 134 G N 1.162 110.020 108.800 0.097 0.000 2.337 134 G HA2 0.167 4.126 3.960 -0.001 0.000 0.197 134 G HA3 0.167 4.126 3.960 -0.001 0.000 0.197 134 G C -3.177 171.776 174.900 0.088 0.000 1.238 134 G CA -0.365 44.770 45.100 0.060 0.000 1.119 134 G HN 0.846 nan 8.290 nan 0.000 0.514 135 P HA 0.551 nan 4.420 nan 0.000 0.276 135 P C -0.098 177.216 177.300 0.024 0.000 1.261 135 P CA 0.404 63.521 63.100 0.028 0.000 0.800 135 P CB 1.602 33.338 31.700 0.059 0.000 1.066 136 V N -4.858 115.062 119.914 0.011 0.000 3.078 136 V HA 0.949 5.069 4.120 -0.001 0.000 0.311 136 V C -0.323 175.782 176.094 0.019 0.000 1.138 136 V CA -0.406 61.901 62.300 0.013 0.000 1.007 136 V CB 1.058 32.883 31.823 0.003 0.000 1.045 136 V HN 1.055 nan 8.190 nan 0.000 0.432 137 G N 1.923 110.740 108.800 0.028 0.000 2.911 137 G HA2 0.012 3.971 3.960 -0.001 0.000 0.686 137 G HA3 0.012 3.971 3.960 -0.001 0.000 0.686 137 G C -0.628 174.306 174.900 0.056 0.000 1.136 137 G CA -0.123 45.003 45.100 0.043 0.000 0.764 137 G HN 1.129 nan 8.290 nan 0.000 0.626 138 K N 0.477 120.919 120.400 0.069 0.000 2.562 138 K HA 0.171 4.490 4.320 -0.001 0.000 0.201 138 K C 1.221 177.895 176.600 0.122 0.000 1.131 138 K CA 0.170 56.506 56.287 0.081 0.000 1.059 138 K CB 1.210 33.746 32.500 0.059 0.000 0.913 138 K HN 0.422 nan 8.250 nan 0.000 0.563 139 E N 0.741 121.024 120.200 0.138 0.000 2.250 139 E HA 0.071 4.420 4.350 -0.001 0.000 0.192 139 E C 0.921 177.711 176.600 0.317 0.000 0.986 139 E CA 0.973 57.485 56.400 0.186 0.000 0.849 139 E CB 0.439 30.220 29.700 0.136 0.000 0.797 139 E HN 0.019 nan 8.360 nan 0.000 0.482 140 M N 1.366 121.125 119.600 0.266 0.000 2.869 140 M HA 0.281 4.760 4.480 -0.001 0.000 0.353 140 M C -0.682 175.762 176.300 0.241 0.000 1.224 140 M CA -0.174 55.317 55.300 0.319 0.000 0.917 140 M CB 0.178 32.959 32.600 0.302 0.000 1.322 140 M HN -0.007 nan 8.290 nan 0.000 0.516 141 L N 0.976 122.296 121.223 0.161 0.000 2.371 141 L HA 0.356 4.695 4.340 -0.001 0.000 0.272 141 L C 0.039 176.844 176.870 -0.109 0.000 1.124 141 L CA -0.707 54.160 54.840 0.045 0.000 0.816 141 L CB 0.683 42.778 42.059 0.059 0.000 1.129 141 L HN 0.152 nan 8.230 nan 0.000 0.448 142 L N 5.473 126.541 121.223 -0.257 0.000 2.350 142 L HA 0.469 4.808 4.340 -0.001 0.000 0.275 142 L C -1.931 174.754 176.870 -0.309 0.000 1.099 142 L CA -1.309 53.260 54.840 -0.451 0.000 0.808 142 L CB 0.620 42.338 42.059 -0.568 0.000 1.149 142 L HN 0.363 nan 8.230 nan 0.000 0.442 143 P HA 0.108 nan 4.420 nan 0.000 0.272 143 P C -0.682 176.538 177.300 -0.135 0.000 1.223 143 P CA -0.204 62.756 63.100 -0.233 0.000 0.784 143 P CB 0.795 32.278 31.700 -0.362 0.000 0.923 144 D N -0.249 120.113 120.400 -0.063 0.000 2.317 144 D HA -0.076 4.563 4.640 -0.001 0.000 0.211 144 D C 0.332 176.733 176.300 0.167 0.000 0.966 144 D CA 0.914 54.904 54.000 -0.016 0.000 0.876 144 D CB -0.144 40.652 40.800 -0.007 0.000 0.927 144 D HN 0.500 nan 8.370 nan 0.000 0.519 145 D N 1.143 121.628 120.400 0.142 0.000 2.389 145 D HA -0.007 4.632 4.640 -0.001 0.000 0.263 145 D C -1.754 174.686 176.300 0.235 0.000 1.255 145 D CA -1.370 52.725 54.000 0.159 0.000 0.914 145 D CB 1.442 42.315 40.800 0.121 0.000 1.116 145 D HN -0.082 nan 8.370 nan 0.000 0.502 146 P HA -0.043 nan 4.420 nan 0.000 0.230 146 P C 0.072 177.247 177.300 -0.207 0.000 1.158 146 P CA 0.824 63.885 63.100 -0.065 0.000 0.769 146 P CB 0.257 31.856 31.700 -0.168 0.000 0.807 147 E N -1.023 119.126 120.200 -0.085 0.000 2.476 147 E HA 0.260 4.609 4.350 -0.001 0.000 0.196 147 E C 0.543 177.146 176.600 0.005 0.000 1.029 147 E CA -0.420 55.906 56.400 -0.123 0.000 0.896 147 E CB 0.225 29.890 29.700 -0.058 0.000 1.012 147 E HN 0.131 nan 8.360 nan 0.000 0.475 148 A N 1.513 124.416 122.820 0.138 0.000 2.406 148 A HA 0.190 4.509 4.320 -0.001 0.000 0.243 148 A C -0.119 177.675 177.584 0.350 0.000 1.082 148 A CA -0.077 52.110 52.037 0.250 0.000 0.786 148 A CB 0.170 19.326 19.000 0.260 0.000 1.029 148 A HN 0.167 nan 8.150 nan 0.000 0.495 149 N N -0.730 118.184 118.700 0.356 0.000 2.443 149 N HA 0.527 5.266 4.740 -0.001 0.000 0.295 149 N C -1.459 174.280 175.510 0.381 0.000 1.076 149 N CA -0.538 52.758 53.050 0.410 0.000 0.919 149 N CB 1.880 40.600 38.487 0.389 0.000 1.176 149 N HN 0.324 nan 8.380 nan 0.000 0.487 150 V N 3.308 123.417 119.914 0.325 0.000 2.447 150 V HA 0.369 4.488 4.120 -0.001 0.000 0.292 150 V C -0.315 175.913 176.094 0.224 0.000 1.021 150 V CA -0.590 61.861 62.300 0.252 0.000 0.850 150 V CB 1.084 32.938 31.823 0.052 0.000 1.005 150 V HN 0.583 nan 8.190 nan 0.000 0.426 151 I N 5.740 126.467 120.570 0.263 0.000 2.331 151 I HA 0.493 4.662 4.170 -0.001 0.000 0.292 151 I C -0.176 176.051 176.117 0.184 0.000 0.998 151 I CA -0.172 61.241 61.300 0.189 0.000 1.267 151 I CB 1.458 39.547 38.000 0.149 0.000 1.386 151 I HN 0.466 nan 8.210 nan 0.000 0.476 152 M N 7.715 127.393 119.600 0.130 0.000 2.134 152 M HA 0.465 4.944 4.480 -0.001 0.000 0.310 152 M C -1.147 175.194 176.300 0.068 0.000 0.966 152 M CA -0.307 55.074 55.300 0.136 0.000 0.922 152 M CB 1.758 34.447 32.600 0.148 0.000 1.537 152 M HN 0.349 nan 8.290 nan 0.000 0.424 153 L N 3.376 124.632 121.223 0.055 0.000 2.295 153 L HA 0.868 5.207 4.340 -0.001 0.000 0.281 153 L C -0.275 176.647 176.870 0.086 0.000 1.018 153 L CA -0.591 54.278 54.840 0.048 0.000 0.841 153 L CB 1.118 43.187 42.059 0.016 0.000 1.218 153 L HN 0.786 nan 8.230 nan 0.000 0.424 154 A N 2.307 125.211 122.820 0.141 0.000 2.386 154 A HA 0.903 5.222 4.320 -0.001 0.000 0.311 154 A C -0.225 177.554 177.584 0.326 0.000 1.068 154 A CA -0.474 51.665 52.037 0.170 0.000 0.743 154 A CB 1.836 20.871 19.000 0.059 0.000 1.258 154 A HN 0.675 nan 8.150 nan 0.000 0.429 155 G N 0.323 109.276 108.800 0.255 0.000 2.609 155 G HA2 0.642 4.601 3.960 -0.001 0.000 0.308 155 G HA3 0.642 4.601 3.960 -0.001 0.000 0.308 155 G C 0.587 175.655 174.900 0.280 0.000 1.369 155 G CA 0.383 45.641 45.100 0.263 0.000 0.958 155 G HN 2.162 nan 8.290 nan 0.000 0.499 156 G N 2.011 111.011 108.800 0.334 0.000 2.651 156 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.315 156 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.315 156 G C 1.710 176.831 174.900 0.368 0.000 1.258 156 G CA 1.696 46.975 45.100 0.299 0.000 1.002 156 G HN 1.951 nan 8.290 nan 0.000 0.551 157 T N -0.532 114.191 114.554 0.281 0.000 3.155 157 T HA 0.257 4.606 4.350 -0.001 0.000 0.264 157 T C 2.269 177.126 174.700 0.261 0.000 1.160 157 T CA 1.452 63.720 62.100 0.281 0.000 1.075 157 T CB -0.400 68.649 68.868 0.302 0.000 0.921 157 T HN 1.713 nan 8.240 nan 0.000 0.533 158 G N 1.232 110.168 108.800 0.226 0.000 2.559 158 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.216 158 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.216 158 G C 1.209 176.138 174.900 0.048 0.000 1.126 158 G CA 0.368 45.554 45.100 0.144 0.000 0.778 158 G HN 0.559 nan 8.290 nan 0.000 0.543 159 I N 1.278 121.854 120.570 0.011 0.000 2.614 159 I HA -0.072 4.097 4.170 -0.001 0.000 0.258 159 I C 2.646 178.644 176.117 -0.198 0.000 1.189 159 I CA 1.263 62.424 61.300 -0.232 0.000 1.462 159 I CB -0.370 37.377 38.000 -0.423 0.000 1.092 159 I HN 0.074 nan 8.210 nan 0.000 0.442 160 T N 2.802 117.310 114.554 -0.077 0.000 2.597 160 T HA -0.136 4.213 4.350 -0.001 0.000 0.267 160 T C -0.418 174.083 174.700 -0.332 0.000 1.053 160 T CA 2.300 64.313 62.100 -0.145 0.000 1.165 160 T CB -1.706 67.149 68.868 -0.022 0.000 0.863 160 T HN 0.378 nan 8.240 nan 0.000 0.427 161 P HA -0.001 nan 4.420 nan 0.000 0.221 161 P C 1.444 178.050 177.300 -1.156 0.000 1.150 161 P CA 1.007 63.726 63.100 -0.636 0.000 0.800 161 P CB -0.195 31.253 31.700 -0.419 0.000 0.787 162 M N -0.199 118.967 119.600 -0.722 0.000 2.159 162 M HA -0.088 4.391 4.480 -0.001 0.000 0.263 162 M C 2.400 178.381 176.300 -0.532 0.000 1.063 162 M CA 1.377 56.344 55.300 -0.556 0.000 1.110 162 M CB -1.791 30.663 32.600 -0.243 0.000 1.374 162 M HN -0.015 nan 8.290 nan 0.000 0.411 163 R N 0.681 120.804 120.500 -0.629 0.000 2.081 163 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 163 R C 2.306 178.166 176.300 -0.735 0.000 1.131 163 R CA 2.235 57.804 56.100 -0.885 0.000 0.960 163 R CB -0.298 29.236 30.300 -1.278 0.000 0.856 163 R HN 0.547 nan 8.270 nan 0.000 0.436 164 T N -1.481 112.682 114.554 -0.651 0.000 2.788 164 T HA -0.147 4.202 4.350 -0.001 0.000 0.268 164 T C 1.664 176.227 174.700 -0.228 0.000 1.044 164 T CA 1.140 62.987 62.100 -0.422 0.000 1.139 164 T CB -0.434 68.205 68.868 -0.381 0.000 0.867 164 T HN 0.254 nan 8.240 nan 0.000 0.454 165 Y N 1.696 121.832 120.300 -0.272 0.000 2.153 165 Y HA 0.270 4.819 4.550 -0.002 0.000 0.289 165 Y C 2.531 178.281 175.900 -0.251 0.000 1.127 165 Y CA -0.243 57.672 58.100 -0.309 0.000 1.131 165 Y CB -1.157 37.052 38.460 -0.418 0.000 0.995 165 Y HN 0.171 nan 8.280 nan 0.000 0.505 166 L N -1.857 119.366 121.223 -0.002 0.000 2.083 166 L HA -0.247 4.092 4.340 -0.001 0.000 0.209 166 L C 2.493 179.483 176.870 0.200 0.000 1.083 166 L CA 1.290 56.156 54.840 0.044 0.000 0.752 166 L CB -0.593 41.523 42.059 0.095 0.000 0.899 166 L HN 0.382 nan 8.230 nan 0.000 0.433 167 W N 0.350 121.543 121.300 -0.178 0.000 2.379 167 W HA -0.196 4.462 4.660 -0.003 0.000 0.307 167 W C 2.879 179.336 176.519 -0.103 0.000 1.200 167 W CA 0.616 57.891 57.345 -0.117 0.000 1.297 167 W CB -0.143 29.250 29.460 -0.113 0.000 1.140 167 W HN 0.165 nan 8.180 nan 0.000 0.507 168 R N 0.377 120.952 120.500 0.125 0.000 2.096 168 R HA -0.185 4.154 4.340 -0.001 0.000 0.235 168 R C 2.110 178.410 176.300 -0.000 0.000 1.127 168 R CA 1.684 57.819 56.100 0.059 0.000 0.968 168 R CB -0.404 29.890 30.300 -0.011 0.000 0.861 168 R HN 0.154 nan 8.270 nan 0.000 0.440 169 M N -1.014 118.449 119.600 -0.228 0.000 2.156 169 M HA -0.021 4.458 4.480 -0.001 0.000 0.264 169 M C 0.888 176.668 176.300 -0.866 0.000 1.067 169 M CA 1.507 56.392 55.300 -0.692 0.000 1.131 169 M CB 0.202 31.905 32.600 -1.494 0.000 1.368 169 M HN 0.103 nan 8.290 nan 0.000 0.416 170 F N -0.889 118.908 119.950 -0.255 0.000 2.746 170 F HA 0.261 4.788 4.527 -0.000 0.000 0.313 170 F C 0.578 176.272 175.800 -0.175 0.000 1.095 170 F CA -0.506 57.288 58.000 -0.344 0.000 1.224 170 F CB 0.121 38.850 39.000 -0.450 0.000 1.060 170 F HN -0.291 nan 8.300 nan 0.000 0.584 171 K N 1.823 122.196 120.400 -0.045 0.000 2.368 171 K HA 0.013 4.333 4.320 -0.001 0.000 0.282 171 K C 0.535 177.134 176.600 -0.000 0.000 1.035 171 K CA 0.145 56.375 56.287 -0.095 0.000 0.973 171 K CB 0.753 33.147 32.500 -0.176 0.000 0.957 171 K HN 0.038 nan 8.250 nan 0.000 0.474 172 D N 2.352 122.761 120.400 0.014 0.000 2.116 172 D HA -0.196 4.443 4.640 -0.001 0.000 0.193 172 D C 1.579 177.889 176.300 0.016 0.000 0.998 172 D CA 1.818 55.840 54.000 0.036 0.000 0.836 172 D CB 0.088 40.901 40.800 0.022 0.000 0.951 172 D HN 0.654 nan 8.370 nan 0.000 0.449 173 A N 1.081 123.900 122.820 -0.002 0.000 1.972 173 A HA -0.187 4.133 4.320 -0.001 0.000 0.219 173 A C 2.068 179.650 177.584 -0.004 0.000 1.169 173 A CA 1.308 53.341 52.037 -0.007 0.000 0.635 173 A CB -0.250 18.746 19.000 -0.006 0.000 0.810 173 A HN 0.078 nan 8.150 nan 0.000 0.446 174 E N -0.046 120.169 120.200 0.024 0.000 2.046 174 E HA -0.132 4.217 4.350 -0.001 0.000 0.190 174 E C 2.235 178.867 176.600 0.054 0.000 0.982 174 E CA 0.887 57.325 56.400 0.064 0.000 0.800 174 E CB -0.336 29.423 29.700 0.098 0.000 0.756 174 E HN 0.611 nan 8.360 nan 0.000 0.449 175 R N 0.527 121.051 120.500 0.040 0.000 2.127 175 R HA -0.088 4.251 4.340 -0.001 0.000 0.238 175 R C 2.244 178.562 176.300 0.029 0.000 1.134 175 R CA 1.241 57.364 56.100 0.038 0.000 0.975 175 R CB -0.255 30.071 30.300 0.042 0.000 0.865 175 R HN 0.080 nan 8.270 nan 0.000 0.447 176 A N 0.639 123.467 122.820 0.014 0.000 2.014 176 A HA 0.042 4.361 4.320 -0.001 0.000 0.218 176 A C 2.153 179.725 177.584 -0.021 0.000 1.163 176 A CA 1.346 53.382 52.037 -0.001 0.000 0.652 176 A CB -0.199 18.796 19.000 -0.009 0.000 0.808 176 A HN 0.367 nan 8.150 nan 0.000 0.449 177 A N -0.446 122.348 122.820 -0.043 0.000 2.132 177 A HA 0.105 4.424 4.320 -0.001 0.000 0.213 177 A C 0.558 178.129 177.584 -0.021 0.000 1.154 177 A CA 0.285 52.258 52.037 -0.107 0.000 0.753 177 A CB -0.016 18.798 19.000 -0.310 0.000 0.826 177 A HN 0.409 nan 8.150 nan 0.000 0.469 178 N N 0.162 118.895 118.700 0.055 0.000 3.012 178 N HA 0.242 4.981 4.740 -0.001 0.000 0.270 178 N C -2.492 173.072 175.510 0.090 0.000 1.469 178 N CA -1.307 51.810 53.050 0.112 0.000 0.928 178 N CB 0.931 39.529 38.487 0.184 0.000 1.219 178 N HN 0.045 nan 8.380 nan 0.000 0.492 179 P HA -0.144 nan 4.420 nan 0.000 0.216 179 P C 1.007 178.339 177.300 0.054 0.000 1.150 179 P CA 1.313 64.438 63.100 0.042 0.000 0.843 179 P CB 0.485 32.202 31.700 0.028 0.000 0.787 180 E N -2.517 117.729 120.200 0.076 0.000 2.482 180 E HA -0.075 4.275 4.350 -0.001 0.000 0.196 180 E C 0.045 176.740 176.600 0.159 0.000 1.047 180 E CA 0.521 56.975 56.400 0.090 0.000 0.869 180 E CB -0.251 29.495 29.700 0.077 0.000 0.836 180 E HN 0.385 nan 8.360 nan 0.000 0.520 181 Y N 1.826 122.129 120.300 0.005 0.000 2.749 181 Y HA 0.178 4.727 4.550 -0.001 0.000 0.343 181 Y C -0.727 175.177 175.900 0.006 0.000 1.015 181 Y CA -0.783 57.320 58.100 0.004 0.000 1.270 181 Y CB 0.422 38.877 38.460 -0.009 0.000 1.097 181 Y HN -0.269 nan 8.280 nan 0.000 0.571 182 Q N 5.825 125.480 119.800 -0.242 0.000 2.563 182 Q HA 0.146 4.485 4.340 -0.001 0.000 0.232 182 Q C -0.789 174.996 176.000 -0.357 0.000 1.106 182 Q CA -0.662 55.005 55.803 -0.226 0.000 0.913 182 Q CB 0.804 29.484 28.738 -0.097 0.000 1.175 182 Q HN 0.690 nan 8.270 nan 0.000 0.540 183 F N 3.306 122.827 119.950 -0.715 0.000 2.608 183 F HA -0.107 4.419 4.527 -0.002 0.000 0.380 183 F C 1.068 176.693 175.800 -0.292 0.000 1.083 183 F CA 0.877 58.486 58.000 -0.652 0.000 1.266 183 F CB 0.522 39.044 39.000 -0.797 0.000 1.076 183 F HN 0.353 nan 8.300 nan 0.000 0.574 184 K N 3.688 123.520 120.400 -0.947 0.000 2.589 184 K HA 0.385 4.704 4.320 -0.001 0.000 0.198 184 K C 0.536 176.740 176.600 -0.659 0.000 1.114 184 K CA -0.069 55.883 56.287 -0.559 0.000 1.070 184 K CB 0.248 32.583 32.500 -0.275 0.000 0.860 184 K HN 0.659 nan 8.250 nan 0.000 0.536 185 G N 1.078 109.019 108.800 -1.431 0.000 2.630 185 G HA2 0.391 4.351 3.960 -0.001 0.000 0.223 185 G HA3 0.391 4.351 3.960 -0.001 0.000 0.223 185 G C -1.280 173.624 174.900 0.006 0.000 1.434 185 G CA -0.534 44.192 45.100 -0.624 0.000 1.057 185 G HN 0.171 nan 8.290 nan 0.000 0.570 186 F N 1.135 121.239 119.950 0.257 0.000 2.507 186 F HA 0.610 5.137 4.527 -0.001 0.000 0.325 186 F C 0.031 176.156 175.800 0.543 0.000 1.116 186 F CA -1.384 56.853 58.000 0.394 0.000 0.930 186 F CB 2.074 41.206 39.000 0.220 0.000 1.146 186 F HN 0.468 nan 8.300 nan 0.000 0.447 187 S N 5.191 120.799 115.700 -0.154 0.000 2.500 187 S HA 0.616 5.085 4.470 -0.001 0.000 0.301 187 S C -1.822 172.567 174.600 -0.352 0.000 1.092 187 S CA -0.595 57.557 58.200 -0.080 0.000 1.030 187 S CB 1.762 65.089 63.200 0.211 0.000 1.031 187 S HN 0.741 nan 8.310 nan 0.000 0.483 188 W N 4.384 125.475 121.300 -0.348 0.000 2.647 188 W HA 0.596 5.255 4.660 -0.002 0.000 0.328 188 W C -2.148 174.342 176.519 -0.048 0.000 1.018 188 W CA -1.808 55.358 57.345 -0.298 0.000 1.245 188 W CB 1.445 30.774 29.460 -0.219 0.000 1.356 188 W HN 0.724 nan 8.180 nan 0.000 0.443 189 L N 7.145 128.585 121.223 0.362 0.000 2.282 189 L HA 0.666 5.005 4.340 -0.001 0.000 0.288 189 L C -1.294 175.685 176.870 0.181 0.000 1.033 189 L CA -0.527 54.467 54.840 0.256 0.000 0.807 189 L CB 1.614 43.898 42.059 0.375 0.000 1.209 189 L HN 0.083 nan 8.230 nan 0.000 0.423 190 V N 6.429 126.395 119.914 0.088 0.000 2.334 190 V HA 0.380 4.499 4.120 -0.001 0.000 0.281 190 V C -0.767 175.489 176.094 0.270 0.000 1.016 190 V CA -0.401 61.960 62.300 0.102 0.000 0.832 190 V CB 0.923 32.712 31.823 -0.055 0.000 0.999 190 V HN 0.600 nan 8.190 nan 0.000 0.439 191 F N 4.087 124.133 119.950 0.160 0.000 2.449 191 F HA 0.832 5.358 4.527 -0.001 0.000 0.342 191 F C 0.459 176.397 175.800 0.231 0.000 1.127 191 F CA -1.579 56.552 58.000 0.218 0.000 0.975 191 F CB 1.596 40.782 39.000 0.309 0.000 1.146 191 F HN 0.492 nan 8.300 nan 0.000 0.444 192 G N 5.602 114.557 108.800 0.259 0.000 2.417 192 G HA2 0.607 4.566 3.960 -0.001 0.000 0.320 192 G HA3 0.607 4.566 3.960 -0.001 0.000 0.320 192 G C -1.517 173.301 174.900 -0.136 0.000 1.204 192 G CA -0.552 44.572 45.100 0.041 0.000 0.923 192 G HN 0.923 nan 8.290 nan 0.000 0.466 193 V N 0.162 119.936 119.914 -0.234 0.000 3.188 193 V HA 0.725 4.844 4.120 -0.001 0.000 0.305 193 V C -2.175 173.840 176.094 -0.133 0.000 1.232 193 V CA -1.959 60.210 62.300 -0.218 0.000 1.043 193 V CB 2.268 33.846 31.823 -0.407 0.000 1.068 193 V HN 0.429 nan 8.190 nan 0.000 0.439 194 P HA 0.058 nan 4.420 nan 0.000 0.220 194 P C 0.542 177.787 177.300 -0.093 0.000 1.152 194 P CA 1.760 64.823 63.100 -0.061 0.000 0.812 194 P CB 0.220 31.913 31.700 -0.011 0.000 0.792 195 T N -5.961 108.525 114.554 -0.114 0.000 2.841 195 T HA 0.361 4.710 4.350 -0.001 0.000 0.296 195 T C 0.934 175.537 174.700 -0.162 0.000 1.166 195 T CA -0.355 61.676 62.100 -0.116 0.000 1.007 195 T CB 1.069 69.891 68.868 -0.077 0.000 1.253 195 T HN -0.315 nan 8.240 nan 0.000 0.511 196 T N 2.133 116.595 114.554 -0.154 0.000 2.746 196 T HA 0.061 4.410 4.350 -0.001 0.000 0.267 196 T C -0.868 173.746 174.700 -0.144 0.000 1.039 196 T CA 1.662 63.649 62.100 -0.187 0.000 1.142 196 T CB -1.075 67.708 68.868 -0.141 0.000 0.866 196 T HN 0.633 nan 8.240 nan 0.000 0.444 197 P HA 0.018 nan 4.420 nan 0.000 0.230 197 P C 0.460 177.715 177.300 -0.075 0.000 1.158 197 P CA 0.935 63.992 63.100 -0.071 0.000 0.769 197 P CB -0.268 31.402 31.700 -0.049 0.000 0.807 198 N N -0.548 118.092 118.700 -0.101 0.000 2.398 198 N HA 0.109 4.848 4.740 -0.001 0.000 0.188 198 N C 0.500 175.931 175.510 -0.132 0.000 1.122 198 N CA -0.087 52.905 53.050 -0.097 0.000 0.866 198 N CB -0.320 38.108 38.487 -0.098 0.000 0.970 198 N HN 0.147 nan 8.380 nan 0.000 0.462 199 I N 2.320 122.794 120.570 -0.160 0.000 2.460 199 I HA -0.010 4.159 4.170 -0.001 0.000 0.297 199 I C -0.179 176.005 176.117 0.112 0.000 1.139 199 I CA -0.095 61.130 61.300 -0.125 0.000 1.340 199 I CB -0.045 37.832 38.000 -0.204 0.000 1.444 199 I HN -0.014 nan 8.210 nan 0.000 0.557 200 L N 7.904 129.284 121.223 0.262 0.000 2.513 200 L HA -0.002 4.337 4.340 -0.001 0.000 0.272 200 L C 0.179 177.170 176.870 0.202 0.000 1.187 200 L CA -0.136 54.749 54.840 0.075 0.000 0.895 200 L CB -0.389 41.719 42.059 0.082 0.000 1.147 200 L HN 0.581 nan 8.230 nan 0.000 0.483 201 Y N 0.735 121.156 120.300 0.202 0.000 4.177 201 Y HA -0.337 4.212 4.550 -0.001 0.000 0.227 201 Y C 1.695 177.761 175.900 0.278 0.000 1.154 201 Y CA 0.997 59.227 58.100 0.218 0.000 1.887 201 Y CB -1.935 36.652 38.460 0.211 0.000 1.594 201 Y HN 0.637 nan 8.280 nan 0.000 0.668 202 K N 0.677 121.273 120.400 0.327 0.000 2.034 202 K HA -0.300 4.019 4.320 -0.001 0.000 0.214 202 K C 1.602 178.370 176.600 0.281 0.000 1.051 202 K CA 2.365 58.842 56.287 0.317 0.000 0.931 202 K CB -0.026 32.578 32.500 0.173 0.000 0.715 202 K HN 0.421 nan 8.250 nan 0.000 0.446 203 E N 0.744 121.066 120.200 0.204 0.000 2.070 203 E HA -0.194 4.156 4.350 -0.001 0.000 0.197 203 E C 1.917 178.609 176.600 0.154 0.000 1.004 203 E CA 1.850 58.343 56.400 0.155 0.000 0.805 203 E CB -0.072 29.694 29.700 0.110 0.000 0.744 203 E HN 0.443 nan 8.360 nan 0.000 0.451 204 E N -0.131 120.185 120.200 0.193 0.000 2.152 204 E HA -0.081 4.268 4.350 -0.001 0.000 0.192 204 E C 2.072 178.730 176.600 0.096 0.000 0.983 204 E CA 0.480 56.937 56.400 0.095 0.000 0.818 204 E CB -0.047 29.724 29.700 0.118 0.000 0.758 204 E HN 0.197 nan 8.360 nan 0.000 0.467 205 L N 0.922 122.318 121.223 0.287 0.000 2.056 205 L HA -0.184 4.155 4.340 -0.001 0.000 0.207 205 L C 2.189 179.248 176.870 0.314 0.000 1.078 205 L CA 1.226 56.269 54.840 0.338 0.000 0.749 205 L CB -0.281 42.064 42.059 0.475 0.000 0.901 205 L HN 0.134 nan 8.230 nan 0.000 0.433 206 E N -0.353 120.003 120.200 0.261 0.000 2.208 206 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 206 E C 1.932 178.606 176.600 0.124 0.000 0.988 206 E CA 0.675 57.193 56.400 0.197 0.000 0.828 206 E CB 0.026 29.841 29.700 0.191 0.000 0.763 206 E HN 0.475 nan 8.360 nan 0.000 0.478 207 E N 1.166 121.418 120.200 0.086 0.000 2.072 207 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 207 E C 2.076 178.685 176.600 0.015 0.000 0.985 207 E CA 0.698 57.114 56.400 0.027 0.000 0.801 207 E CB 0.046 29.739 29.700 -0.012 0.000 0.750 207 E HN 0.223 nan 8.360 nan 0.000 0.452 208 I N 0.824 121.399 120.570 0.007 0.000 2.252 208 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 208 I C 2.800 178.966 176.117 0.081 0.000 1.102 208 I CA 1.136 62.416 61.300 -0.034 0.000 1.385 208 I CB -0.307 37.538 38.000 -0.258 0.000 1.064 208 I HN 0.251 nan 8.210 nan 0.000 0.414 209 Q N 0.419 120.367 119.800 0.248 0.000 2.124 209 Q HA -0.227 4.112 4.340 -0.001 0.000 0.202 209 Q C 2.273 178.310 176.000 0.062 0.000 0.977 209 Q CA 1.246 57.178 55.803 0.214 0.000 0.850 209 Q CB 0.150 28.940 28.738 0.088 0.000 0.901 209 Q HN 0.468 nan 8.270 nan 0.000 0.429 210 Q N 0.286 120.107 119.800 0.035 0.000 2.119 210 Q HA -0.127 4.212 4.340 -0.001 0.000 0.201 210 Q C 1.724 177.688 176.000 -0.060 0.000 0.972 210 Q CA 1.256 57.053 55.803 -0.010 0.000 0.847 210 Q CB 0.054 28.789 28.738 -0.006 0.000 0.903 210 Q HN 0.375 nan 8.270 nan 0.000 0.433 211 K N -0.734 119.614 120.400 -0.088 0.000 2.186 211 K HA -0.046 4.273 4.320 -0.001 0.000 0.202 211 K C 0.219 176.538 176.600 -0.467 0.000 1.052 211 K CA 0.659 56.787 56.287 -0.265 0.000 0.965 211 K CB 0.297 32.632 32.500 -0.275 0.000 0.746 211 K HN 0.119 nan 8.250 nan 0.000 0.457 212 Y N 0.643 120.881 120.300 -0.104 0.000 2.480 212 Y HA 0.174 4.723 4.550 -0.001 0.000 0.356 212 Y C -1.906 173.967 175.900 -0.045 0.000 0.922 212 Y CA -2.201 55.840 58.100 -0.099 0.000 1.146 212 Y CB 0.836 39.107 38.460 -0.315 0.000 1.185 212 Y HN 0.020 nan 8.280 nan 0.000 0.624 213 P HA -0.169 nan 4.420 nan 0.000 0.219 213 P C 0.389 177.735 177.300 0.075 0.000 1.146 213 P CA 1.624 64.746 63.100 0.036 0.000 0.808 213 P CB 0.604 32.298 31.700 -0.009 0.000 0.779 214 D N -0.846 119.626 120.400 0.119 0.000 2.354 214 D HA 0.024 4.663 4.640 -0.001 0.000 0.209 214 D C 0.913 177.387 176.300 0.290 0.000 1.015 214 D CA 0.486 54.567 54.000 0.134 0.000 0.867 214 D CB -0.085 40.765 40.800 0.083 0.000 0.933 214 D HN 0.306 nan 8.370 nan 0.000 0.520 215 N N -0.751 118.177 118.700 0.380 0.000 2.181 215 N HA 0.084 4.823 4.740 -0.001 0.000 0.207 215 N C -0.636 175.206 175.510 0.554 0.000 1.182 215 N CA -0.158 53.224 53.050 0.553 0.000 0.893 215 N CB 1.009 39.864 38.487 0.612 0.000 1.032 215 N HN -0.062 nan 8.380 nan 0.000 0.513 216 F N 1.331 121.340 119.950 0.098 0.000 2.585 216 F HA 0.472 4.999 4.527 -0.001 0.000 0.319 216 F C -1.108 174.650 175.800 -0.071 0.000 1.165 216 F CA -1.243 56.697 58.000 -0.100 0.000 0.949 216 F CB 1.242 40.019 39.000 -0.372 0.000 1.218 216 F HN -0.302 nan 8.300 nan 0.000 0.453 217 R N 6.126 126.191 120.500 -0.725 0.000 2.445 217 R HA 0.732 5.072 4.340 -0.001 0.000 0.308 217 R C -2.142 173.579 176.300 -0.965 0.000 0.961 217 R CA -0.885 54.772 56.100 -0.739 0.000 0.862 217 R CB 1.554 31.426 30.300 -0.714 0.000 1.144 217 R HN 0.719 nan 8.270 nan 0.000 0.447 218 L N 3.496 124.258 121.223 -0.767 0.000 2.319 218 L HA 0.487 4.826 4.340 -0.001 0.000 0.281 218 L C -1.325 175.348 176.870 -0.328 0.000 1.005 218 L CA 0.163 54.667 54.840 -0.560 0.000 0.828 218 L CB 2.126 43.867 42.059 -0.531 0.000 1.227 218 L HN 0.651 nan 8.230 nan 0.000 0.415 219 T N 4.671 119.153 114.554 -0.120 0.000 2.812 219 T HA 0.538 4.887 4.350 -0.001 0.000 0.282 219 T C -1.087 173.622 174.700 0.016 0.000 0.990 219 T CA -0.169 61.926 62.100 -0.007 0.000 0.960 219 T CB 0.652 69.667 68.868 0.244 0.000 0.948 219 T HN 0.238 nan 8.240 nan 0.000 0.438 220 Y N 1.060 121.450 120.300 0.149 0.000 2.419 220 Y HA 0.662 5.211 4.550 -0.002 0.000 0.328 220 Y C 0.293 176.236 175.900 0.071 0.000 1.162 220 Y CA -1.661 56.505 58.100 0.108 0.000 1.174 220 Y CB 1.476 39.974 38.460 0.062 0.000 1.228 220 Y HN 0.733 nan 8.280 nan 0.000 0.473 221 A N 3.845 126.794 122.820 0.214 0.000 2.545 221 A HA 0.634 4.953 4.320 -0.001 0.000 0.300 221 A C -1.104 176.471 177.584 -0.015 0.000 1.252 221 A CA -0.486 51.605 52.037 0.090 0.000 0.753 221 A CB -0.529 18.533 19.000 0.104 0.000 1.144 221 A HN 0.706 nan 8.150 nan 0.000 0.457 222 I N 3.080 123.617 120.570 -0.055 0.000 2.337 222 I HA 0.114 4.283 4.170 -0.001 0.000 0.285 222 I C 1.633 177.655 176.117 -0.159 0.000 1.041 222 I CA -0.294 60.932 61.300 -0.123 0.000 1.199 222 I CB 1.471 39.395 38.000 -0.126 0.000 1.370 222 I HN 0.738 nan 8.210 nan 0.000 0.470 223 S N 5.469 121.034 115.700 -0.224 0.000 2.383 223 S HA -0.156 4.313 4.470 -0.001 0.000 0.229 223 S C 1.723 176.204 174.600 -0.199 0.000 1.030 223 S CA 0.843 58.838 58.200 -0.342 0.000 1.002 223 S CB -0.084 62.849 63.200 -0.445 0.000 0.829 223 S HN 0.581 nan 8.310 nan 0.000 0.467 224 R N 1.110 121.538 120.500 -0.121 0.000 2.310 224 R HA 0.315 4.654 4.340 -0.001 0.000 0.202 224 R C 0.875 177.134 176.300 -0.068 0.000 0.933 224 R CA 0.464 56.517 56.100 -0.077 0.000 1.054 224 R CB -0.367 29.902 30.300 -0.051 0.000 0.985 224 R HN 0.698 nan 8.270 nan 0.000 0.489 225 E N -0.359 119.793 120.200 -0.080 0.000 2.571 225 E HA 0.116 4.465 4.350 -0.001 0.000 0.222 225 E C -0.264 176.306 176.600 -0.051 0.000 0.904 225 E CA 0.060 56.424 56.400 -0.059 0.000 1.157 225 E CB 0.914 30.577 29.700 -0.061 0.000 1.158 225 E HN 0.181 nan 8.360 nan 0.000 0.540 226 Q N 0.558 120.317 119.800 -0.069 0.000 2.423 226 Q HA 0.436 4.775 4.340 -0.001 0.000 0.278 226 Q C -0.927 175.030 176.000 -0.071 0.000 1.097 226 Q CA -0.985 54.786 55.803 -0.052 0.000 0.809 226 Q CB 2.213 30.929 28.738 -0.035 0.000 1.391 226 Q HN -0.231 nan 8.270 nan 0.000 0.428 227 K N 1.765 122.139 120.400 -0.043 0.000 2.316 227 K HA 0.368 4.687 4.320 -0.001 0.000 0.251 227 K C -0.561 176.026 176.600 -0.022 0.000 0.934 227 K CA -0.777 55.485 56.287 -0.040 0.000 0.802 227 K CB 1.506 33.992 32.500 -0.023 0.000 1.171 227 K HN 0.725 nan 8.250 nan 0.000 0.426 228 N N 0.546 119.236 118.700 -0.017 0.000 2.408 228 N HA 0.241 4.980 4.740 -0.001 0.000 0.260 228 N C -2.120 173.394 175.510 0.007 0.000 1.242 228 N CA -1.331 51.721 53.050 0.004 0.000 0.959 228 N CB -0.064 38.436 38.487 0.021 0.000 1.201 228 N HN 0.090 nan 8.380 nan 0.000 0.511 229 P HA -0.127 nan 4.420 nan 0.000 0.222 229 P C 0.287 177.592 177.300 0.008 0.000 1.142 229 P CA 1.373 64.477 63.100 0.006 0.000 0.788 229 P CB 0.121 31.823 31.700 0.002 0.000 0.767 230 Q N -2.083 117.725 119.800 0.013 0.000 2.360 230 Q HA 0.309 4.648 4.340 -0.001 0.000 0.202 230 Q C 1.510 177.519 176.000 0.015 0.000 0.915 230 Q CA 0.757 56.569 55.803 0.015 0.000 0.943 230 Q CB -0.456 28.295 28.738 0.022 0.000 1.064 230 Q HN 0.187 nan 8.270 nan 0.000 0.511 231 G N -0.923 107.884 108.800 0.011 0.000 2.199 231 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.254 231 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.254 231 G C 0.482 175.388 174.900 0.010 0.000 0.982 231 G CA -0.252 44.852 45.100 0.008 0.000 0.632 231 G HN 0.606 nan 8.290 nan 0.000 0.529 232 G N -0.529 108.284 108.800 0.020 0.000 2.580 232 G HA2 0.574 4.533 3.960 -0.001 0.000 0.278 232 G HA3 0.574 4.533 3.960 -0.001 0.000 0.278 232 G C 0.267 175.163 174.900 -0.008 0.000 1.212 232 G CA -0.601 44.518 45.100 0.033 0.000 0.939 232 G HN 0.508 nan 8.290 nan 0.000 0.513 233 R N -0.822 119.659 120.500 -0.031 0.000 2.643 233 R HA 0.147 4.486 4.340 -0.001 0.000 0.270 233 R C 0.186 176.257 176.300 -0.382 0.000 1.061 233 R CA -0.376 55.595 56.100 -0.215 0.000 1.107 233 R CB 0.565 30.691 30.300 -0.290 0.000 0.999 233 R HN 0.422 nan 8.270 nan 0.000 0.460 234 M N 3.287 122.654 119.600 -0.388 0.000 2.184 234 M HA 0.159 4.638 4.480 -0.001 0.000 0.351 234 M C -1.575 174.442 176.300 -0.472 0.000 1.395 234 M CA 0.528 55.655 55.300 -0.289 0.000 1.117 234 M CB 0.206 32.726 32.600 -0.134 0.000 1.708 234 M HN 0.353 nan 8.290 nan 0.000 0.468 235 Y N 3.389 123.711 120.300 0.036 0.000 2.630 235 Y HA 0.393 4.942 4.550 -0.002 0.000 0.337 235 Y C 1.012 176.945 175.900 0.054 0.000 1.051 235 Y CA -0.894 57.229 58.100 0.038 0.000 1.121 235 Y CB 0.810 39.289 38.460 0.031 0.000 1.299 235 Y HN 0.700 nan 8.280 nan 0.000 0.498 236 I N 1.042 121.761 120.570 0.248 0.000 2.194 236 I HA -0.354 3.815 4.170 -0.001 0.000 0.246 236 I C 2.151 178.348 176.117 0.134 0.000 1.093 236 I CA 1.844 63.245 61.300 0.167 0.000 1.355 236 I CB -0.113 37.979 38.000 0.153 0.000 1.046 236 I HN 0.800 nan 8.210 nan 0.000 0.413 237 Q N 0.132 120.016 119.800 0.139 0.000 2.181 237 Q HA -0.261 4.078 4.340 -0.001 0.000 0.205 237 Q C 1.378 177.435 176.000 0.094 0.000 0.980 237 Q CA 1.876 57.739 55.803 0.100 0.000 0.862 237 Q CB -0.835 27.954 28.738 0.084 0.000 0.905 237 Q HN 0.587 nan 8.270 nan 0.000 0.429 238 D N 0.659 121.132 120.400 0.122 0.000 2.149 238 D HA -0.071 4.568 4.640 -0.001 0.000 0.201 238 D C 1.988 178.340 176.300 0.087 0.000 0.972 238 D CA 0.635 54.691 54.000 0.094 0.000 0.835 238 D CB 0.030 40.887 40.800 0.096 0.000 0.966 238 D HN 0.177 nan 8.370 nan 0.000 0.476 239 R N 0.687 121.256 120.500 0.116 0.000 2.115 239 R HA -0.002 4.337 4.340 -0.001 0.000 0.226 239 R C 2.381 178.788 176.300 0.179 0.000 1.100 239 R CA 0.228 56.432 56.100 0.173 0.000 0.980 239 R CB -0.818 29.591 30.300 0.182 0.000 0.875 239 R HN 0.151 nan 8.270 nan 0.000 0.445 240 V N 1.070 121.034 119.914 0.084 0.000 2.453 240 V HA -0.142 3.977 4.120 -0.001 0.000 0.247 240 V C 2.465 178.580 176.094 0.035 0.000 1.048 240 V CA 1.696 64.015 62.300 0.031 0.000 1.049 240 V CB -0.712 31.116 31.823 0.008 0.000 0.672 240 V HN 0.262 nan 8.190 nan 0.000 0.457 241 A N -0.391 122.447 122.820 0.029 0.000 1.930 241 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 241 A C 2.270 179.847 177.584 -0.012 0.000 1.175 241 A CA 1.791 53.829 52.037 0.003 0.000 0.627 241 A CB -0.475 18.529 19.000 0.006 0.000 0.815 241 A HN 0.594 nan 8.150 nan 0.000 0.443 242 E N -0.852 119.335 120.200 -0.023 0.000 2.118 242 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 242 E C 0.450 176.875 176.600 -0.292 0.000 0.992 242 E CA 1.307 57.612 56.400 -0.158 0.000 0.804 242 E CB -0.069 29.515 29.700 -0.193 0.000 0.741 242 E HN 0.839 nan 8.360 nan 0.000 0.458 243 H N -1.567 117.551 119.070 0.080 0.000 2.475 243 H HA 0.369 4.924 4.556 -0.001 0.000 0.276 243 H C 0.906 176.281 175.328 0.077 0.000 1.126 243 H CA 0.217 56.346 56.048 0.134 0.000 1.023 243 H CB 1.002 30.911 29.762 0.244 0.000 1.669 243 H HN 0.191 nan 8.280 nan 0.000 0.573 244 A N 0.646 123.524 122.820 0.096 0.000 1.892 244 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 244 A C 1.829 179.478 177.584 0.108 0.000 1.188 244 A CA 2.130 54.195 52.037 0.047 0.000 0.631 244 A CB -0.194 18.793 19.000 -0.021 0.000 0.822 244 A HN 0.359 nan 8.150 nan 0.000 0.447 245 D N -0.510 119.964 120.400 0.124 0.000 2.117 245 D HA -0.162 4.477 4.640 -0.001 0.000 0.197 245 D C 2.228 178.662 176.300 0.223 0.000 0.987 245 D CA 1.648 55.755 54.000 0.179 0.000 0.829 245 D CB -0.460 40.418 40.800 0.131 0.000 0.961 245 D HN 0.679 nan 8.370 nan 0.000 0.460 246 Q N 0.195 120.139 119.800 0.240 0.000 2.050 246 Q HA -0.070 4.270 4.340 -0.001 0.000 0.202 246 Q C 2.609 178.787 176.000 0.297 0.000 0.980 246 Q CA 0.756 56.731 55.803 0.288 0.000 0.840 246 Q CB -0.144 28.860 28.738 0.443 0.000 0.898 246 Q HN 0.285 nan 8.270 nan 0.000 0.424 247 L N -0.095 121.285 121.223 0.260 0.000 2.046 247 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 247 L C 2.347 179.330 176.870 0.188 0.000 1.077 247 L CA 1.198 56.142 54.840 0.173 0.000 0.747 247 L CB -0.616 41.450 42.059 0.012 0.000 0.896 247 L HN 0.527 nan 8.230 nan 0.000 0.432 248 W N 1.256 122.543 121.300 -0.022 0.000 2.358 248 W HA -0.232 4.427 4.660 -0.002 0.000 0.303 248 W C 2.241 178.764 176.519 0.007 0.000 1.208 248 W CA 1.370 58.667 57.345 -0.079 0.000 1.274 248 W CB -0.111 29.264 29.460 -0.141 0.000 1.138 248 W HN 0.269 nan 8.180 nan 0.000 0.515 249 Q N 0.638 120.345 119.800 -0.155 0.000 2.124 249 Q HA -0.219 4.120 4.340 -0.001 0.000 0.202 249 Q C 2.417 178.324 176.000 -0.156 0.000 0.977 249 Q CA 1.933 57.584 55.803 -0.253 0.000 0.850 249 Q CB -0.511 28.199 28.738 -0.047 0.000 0.901 249 Q HN 0.398 nan 8.270 nan 0.000 0.429 250 L N 0.101 121.335 121.223 0.019 0.000 2.072 250 L HA -0.147 4.192 4.340 -0.001 0.000 0.205 250 L C 2.257 179.180 176.870 0.087 0.000 1.079 250 L CA 0.797 55.707 54.840 0.116 0.000 0.752 250 L CB -0.293 41.938 42.059 0.288 0.000 0.906 250 L HN 0.236 nan 8.230 nan 0.000 0.436 251 I N -0.133 120.476 120.570 0.066 0.000 2.454 251 I HA -0.282 3.887 4.170 -0.001 0.000 0.254 251 I C 2.298 178.435 176.117 0.032 0.000 1.156 251 I CA 1.240 62.626 61.300 0.143 0.000 1.433 251 I CB -0.220 37.954 38.000 0.290 0.000 1.082 251 I HN 0.222 nan 8.210 nan 0.000 0.432 252 K N 0.318 120.553 120.400 -0.275 0.000 2.362 252 K HA -0.095 4.224 4.320 -0.001 0.000 0.200 252 K C 0.887 177.467 176.600 -0.033 0.000 1.046 252 K CA 0.159 56.287 56.287 -0.265 0.000 0.952 252 K CB -0.265 31.907 32.500 -0.548 0.000 0.753 252 K HN 0.231 nan 8.250 nan 0.000 0.466 253 N N 2.275 120.977 118.700 0.003 0.000 2.497 253 N HA -0.078 4.661 4.740 -0.001 0.000 0.268 253 N C 0.875 176.434 175.510 0.081 0.000 1.171 253 N CA 0.289 53.369 53.050 0.050 0.000 0.948 253 N CB 1.108 39.643 38.487 0.080 0.000 1.069 253 N HN 0.200 nan 8.380 nan 0.000 0.460 254 Q N 2.730 122.571 119.800 0.068 0.000 2.368 254 Q HA -0.116 4.223 4.340 -0.001 0.000 0.210 254 Q C 0.318 176.368 176.000 0.083 0.000 0.982 254 Q CA 1.329 57.169 55.803 0.062 0.000 0.884 254 Q CB 0.008 28.775 28.738 0.048 0.000 0.933 254 Q HN 0.504 nan 8.270 nan 0.000 0.460 255 K N 0.615 121.087 120.400 0.121 0.000 2.358 255 K HA 0.165 4.484 4.320 -0.001 0.000 0.197 255 K C -0.299 176.470 176.600 0.281 0.000 1.025 255 K CA 0.012 56.412 56.287 0.189 0.000 1.104 255 K CB 0.878 33.478 32.500 0.167 0.000 0.855 255 K HN 0.079 nan 8.250 nan 0.000 0.531 256 T N 1.157 115.844 114.554 0.222 0.000 2.832 256 T HA 0.176 4.525 4.350 -0.001 0.000 0.296 256 T C -0.634 174.208 174.700 0.237 0.000 0.968 256 T CA -0.056 62.210 62.100 0.278 0.000 1.107 256 T CB 0.569 69.581 68.868 0.241 0.000 0.916 256 T HN 0.107 nan 8.240 nan 0.000 0.517 257 H N 0.678 119.881 119.070 0.222 0.000 2.572 257 H HA 0.555 5.110 4.556 -0.001 0.000 0.359 257 H C -0.107 175.300 175.328 0.132 0.000 1.134 257 H CA -0.323 55.834 56.048 0.181 0.000 1.187 257 H CB 1.549 31.440 29.762 0.215 0.000 1.597 257 H HN 0.488 nan 8.280 nan 0.000 0.524 258 T N 2.887 117.468 114.554 0.045 0.000 2.841 258 T HA 0.420 4.769 4.350 -0.001 0.000 0.283 258 T C -1.203 173.225 174.700 -0.453 0.000 1.000 258 T CA -0.680 61.358 62.100 -0.104 0.000 0.977 258 T CB 0.558 69.308 68.868 -0.196 0.000 0.979 258 T HN 0.327 nan 8.240 nan 0.000 0.446 259 Y N 1.705 121.920 120.300 -0.142 0.000 2.391 259 Y HA 0.644 5.193 4.550 -0.002 0.000 0.341 259 Y C -0.084 175.733 175.900 -0.139 0.000 0.965 259 Y CA -1.189 56.845 58.100 -0.109 0.000 1.067 259 Y CB 1.251 39.716 38.460 0.009 0.000 1.199 259 Y HN 0.455 nan 8.280 nan 0.000 0.450 260 I N 3.394 123.937 120.570 -0.046 0.000 2.465 260 I HA 0.556 4.725 4.170 -0.001 0.000 0.291 260 I C -0.963 175.178 176.117 0.040 0.000 1.014 260 I CA -0.664 60.621 61.300 -0.026 0.000 1.093 260 I CB 1.698 39.650 38.000 -0.081 0.000 1.267 260 I HN 0.630 nan 8.210 nan 0.000 0.431 261 C N 4.727 124.055 119.300 0.046 0.000 2.985 261 C HA 0.951 5.410 4.460 -0.001 0.000 0.332 261 C C 0.042 175.017 174.990 -0.025 0.000 1.164 261 C CA 0.483 59.523 59.018 0.036 0.000 1.347 261 C CB 0.814 28.610 27.740 0.093 0.000 1.764 261 C HN 1.127 nan 8.230 nan 0.000 0.489 262 G N 3.338 112.012 108.800 -0.211 0.000 2.320 262 G HA2 0.207 4.166 3.960 -0.001 0.000 0.274 262 G HA3 0.207 4.166 3.960 -0.001 0.000 0.274 262 G C -1.687 172.796 174.900 -0.695 0.000 1.324 262 G CA -0.754 44.146 45.100 -0.333 0.000 0.957 262 G HN 0.927 nan 8.290 nan 0.000 0.481 263 L N 1.165 122.139 121.223 -0.415 0.000 2.416 263 L HA 0.374 4.713 4.340 -0.001 0.000 0.272 263 L C 1.602 178.349 176.870 -0.205 0.000 1.161 263 L CA -0.507 54.137 54.840 -0.328 0.000 0.845 263 L CB 0.749 42.738 42.059 -0.116 0.000 1.119 263 L HN 0.663 nan 8.230 nan 0.000 0.464 264 R N 1.797 122.201 120.500 -0.160 0.000 2.697 264 R HA 0.147 4.487 4.340 -0.001 0.000 0.265 264 R C 0.889 177.157 176.300 -0.055 0.000 1.009 264 R CA 1.138 57.190 56.100 -0.079 0.000 1.099 264 R CB 0.238 30.515 30.300 -0.038 0.000 0.965 264 R HN 0.908 nan 8.270 nan 0.000 0.428 265 G N 3.135 111.916 108.800 -0.031 0.000 2.184 265 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.206 265 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.206 265 G C 0.553 175.438 174.900 -0.025 0.000 0.995 265 G CA 0.386 45.468 45.100 -0.030 0.000 0.651 265 G HN 0.651 nan 8.290 nan 0.000 0.511 266 M N -1.038 118.556 119.600 -0.009 0.000 2.516 266 M HA 0.473 4.952 4.480 -0.001 0.000 0.259 266 M C 1.671 178.007 176.300 0.060 0.000 1.146 266 M CA 1.247 56.556 55.300 0.014 0.000 1.122 266 M CB -0.300 32.310 32.600 0.018 0.000 1.341 266 M HN 0.134 nan 8.290 nan 0.000 0.478 267 E N 1.815 122.062 120.200 0.078 0.000 2.106 267 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 267 E C 1.900 178.583 176.600 0.139 0.000 0.984 267 E CA 1.493 57.979 56.400 0.143 0.000 0.806 267 E CB -0.151 29.643 29.700 0.158 0.000 0.750 267 E HN 0.688 nan 8.360 nan 0.000 0.458 268 E N 0.611 120.863 120.200 0.086 0.000 2.038 268 E HA -0.196 4.154 4.350 -0.001 0.000 0.195 268 E C 2.212 178.853 176.600 0.069 0.000 1.000 268 E CA 1.441 57.883 56.400 0.071 0.000 0.803 268 E CB -0.248 29.473 29.700 0.036 0.000 0.750 268 E HN 0.264 nan 8.360 nan 0.000 0.448 269 G N 0.989 109.821 108.800 0.054 0.000 2.422 269 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.218 269 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.218 269 G C 1.609 176.544 174.900 0.058 0.000 1.146 269 G CA 0.878 46.006 45.100 0.046 0.000 0.769 269 G HN 0.272 nan 8.290 nan 0.000 0.547 270 I N 0.930 121.555 120.570 0.092 0.000 2.179 270 I HA -0.138 4.031 4.170 -0.001 0.000 0.242 270 I C 2.248 178.422 176.117 0.095 0.000 1.088 270 I CA 1.203 62.569 61.300 0.110 0.000 1.357 270 I CB -0.169 37.946 38.000 0.191 0.000 1.051 270 I HN 0.051 nan 8.210 nan 0.000 0.409 271 D N 1.040 121.542 120.400 0.171 0.000 2.144 271 D HA -0.130 4.509 4.640 -0.001 0.000 0.199 271 D C 2.257 178.596 176.300 0.065 0.000 0.984 271 D CA 1.499 55.629 54.000 0.215 0.000 0.834 271 D CB -0.142 40.836 40.800 0.296 0.000 0.955 271 D HN 0.342 nan 8.370 nan 0.000 0.465 272 A N 1.119 123.964 122.820 0.042 0.000 1.902 272 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 272 A C 2.320 179.867 177.584 -0.061 0.000 1.181 272 A CA 2.217 54.255 52.037 0.000 0.000 0.623 272 A CB -0.635 18.370 19.000 0.009 0.000 0.818 272 A HN 0.242 nan 8.150 nan 0.000 0.443 273 A N -0.264 122.512 122.820 -0.072 0.000 1.873 273 A HA -0.001 4.318 4.320 -0.001 0.000 0.215 273 A C 2.151 179.606 177.584 -0.214 0.000 1.186 273 A CA 1.456 53.431 52.037 -0.104 0.000 0.616 273 A CB -0.610 18.353 19.000 -0.062 0.000 0.823 273 A HN 0.460 nan 8.150 nan 0.000 0.442 274 L N -0.400 120.606 121.223 -0.361 0.000 2.141 274 L HA -0.124 4.215 4.340 -0.001 0.000 0.209 274 L C 2.778 179.217 176.870 -0.718 0.000 1.094 274 L CA 1.188 55.617 54.840 -0.684 0.000 0.763 274 L CB -0.408 40.885 42.059 -1.277 0.000 0.908 274 L HN 0.313 nan 8.230 nan 0.000 0.437 275 S N 0.157 115.590 115.700 -0.444 0.000 2.368 275 S HA -0.164 4.305 4.470 -0.001 0.000 0.225 275 S C 2.228 176.688 174.600 -0.234 0.000 1.030 275 S CA 1.264 59.350 58.200 -0.190 0.000 0.999 275 S CB -0.244 62.958 63.200 0.003 0.000 0.844 275 S HN 0.504 nan 8.310 nan 0.000 0.459 276 A N 1.415 124.115 122.820 -0.200 0.000 1.933 276 A HA 0.130 4.449 4.320 -0.001 0.000 0.218 276 A C 2.307 179.759 177.584 -0.220 0.000 1.175 276 A CA 1.668 53.606 52.037 -0.164 0.000 0.628 276 A CB -0.953 17.981 19.000 -0.111 0.000 0.814 276 A HN 0.506 nan 8.150 nan 0.000 0.444 277 A N -0.111 122.529 122.820 -0.301 0.000 1.873 277 A HA 0.216 4.536 4.320 -0.001 0.000 0.215 277 A C 2.512 179.729 177.584 -0.611 0.000 1.186 277 A CA 1.942 53.780 52.037 -0.331 0.000 0.616 277 A CB -1.062 17.787 19.000 -0.252 0.000 0.823 277 A HN 1.044 nan 8.150 nan 0.000 0.442 278 A N -0.161 122.026 122.820 -1.055 0.000 1.972 278 A HA 0.186 4.505 4.320 -0.001 0.000 0.219 278 A C 2.429 179.680 177.584 -0.555 0.000 1.169 278 A CA 1.902 53.105 52.037 -1.391 0.000 0.635 278 A CB -0.919 17.140 19.000 -1.568 0.000 0.810 278 A HN 1.081 nan 8.150 nan 0.000 0.446 279 A N -0.004 122.601 122.820 -0.358 0.000 2.019 279 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 279 A C 2.000 179.511 177.584 -0.121 0.000 1.164 279 A CA 1.714 53.641 52.037 -0.182 0.000 0.644 279 A CB -0.415 18.504 19.000 -0.134 0.000 0.805 279 A HN 0.571 nan 8.150 nan 0.000 0.449 280 K N -0.345 119.978 120.400 -0.128 0.000 2.362 280 K HA -0.094 4.225 4.320 -0.001 0.000 0.200 280 K C 0.725 177.319 176.600 -0.010 0.000 1.046 280 K CA 1.300 57.555 56.287 -0.054 0.000 0.952 280 K CB -0.024 32.455 32.500 -0.037 0.000 0.753 280 K HN 0.602 nan 8.250 nan 0.000 0.466 281 E N -0.370 119.827 120.200 -0.005 0.000 2.558 281 E HA 0.103 4.452 4.350 -0.001 0.000 0.205 281 E C 0.121 176.749 176.600 0.046 0.000 1.006 281 E CA -0.113 56.325 56.400 0.064 0.000 0.961 281 E CB 1.037 30.847 29.700 0.184 0.000 1.044 281 E HN 0.361 nan 8.360 nan 0.000 0.465 282 G N 1.174 109.975 108.800 0.001 0.000 2.221 282 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.265 282 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.265 282 G C 0.068 174.974 174.900 0.010 0.000 1.041 282 G CA 0.224 45.327 45.100 0.005 0.000 0.807 282 G HN 0.188 nan 8.290 nan 0.000 0.502 283 V N 0.869 120.765 119.914 -0.031 0.000 2.555 283 V HA 0.716 4.835 4.120 -0.001 0.000 0.302 283 V C 0.728 176.778 176.094 -0.073 0.000 1.038 283 V CA -0.040 62.248 62.300 -0.021 0.000 0.887 283 V CB 2.015 33.827 31.823 -0.020 0.000 0.991 283 V HN 0.728 nan 8.190 nan 0.000 0.434 284 T N 1.823 116.372 114.554 -0.008 0.000 2.747 284 T HA 0.111 4.460 4.350 -0.001 0.000 0.301 284 T C 0.964 175.674 174.700 0.017 0.000 0.952 284 T CA -0.421 61.671 62.100 -0.013 0.000 0.983 284 T CB 0.341 69.201 68.868 -0.015 0.000 0.930 284 T HN 0.857 nan 8.240 nan 0.000 0.494 285 W N 3.809 124.985 121.300 -0.208 0.000 2.318 285 W HA -0.303 4.356 4.660 -0.002 0.000 0.313 285 W C 1.956 178.403 176.519 -0.119 0.000 1.221 285 W CA 1.867 59.087 57.345 -0.208 0.000 1.266 285 W CB -0.572 28.719 29.460 -0.281 0.000 1.150 285 W HN 0.860 nan 8.180 nan 0.000 0.496 286 S N 0.355 115.866 115.700 -0.315 0.000 2.387 286 S HA -0.265 4.204 4.470 -0.001 0.000 0.230 286 S C 1.342 175.709 174.600 -0.389 0.000 1.035 286 S CA 1.886 59.833 58.200 -0.421 0.000 1.014 286 S CB -0.831 62.254 63.200 -0.192 0.000 0.836 286 S HN 0.278 nan 8.310 nan 0.000 0.466 287 D N -0.026 120.234 120.400 -0.233 0.000 2.137 287 D HA 0.004 4.643 4.640 -0.001 0.000 0.202 287 D C 1.692 177.881 176.300 -0.185 0.000 0.970 287 D CA 1.034 54.932 54.000 -0.170 0.000 0.837 287 D CB -0.502 40.255 40.800 -0.072 0.000 0.981 287 D HN 0.533 nan 8.370 nan 0.000 0.475 288 Y N 1.792 121.925 120.300 -0.278 0.000 2.181 288 Y HA -0.228 4.321 4.550 -0.001 0.000 0.288 288 Y C 2.558 178.180 175.900 -0.463 0.000 1.146 288 Y CA 1.834 59.807 58.100 -0.212 0.000 1.164 288 Y CB -0.028 38.458 38.460 0.043 0.000 0.982 288 Y HN -0.070 nan 8.280 nan 0.000 0.515 289 Q N 0.294 119.608 119.800 -0.810 0.000 2.084 289 Q HA -0.233 4.106 4.340 -0.001 0.000 0.202 289 Q C 2.062 177.665 176.000 -0.662 0.000 0.978 289 Q CA 1.872 56.980 55.803 -1.159 0.000 0.844 289 Q CB -0.074 27.584 28.738 -1.801 0.000 0.898 289 Q HN 0.453 nan 8.270 nan 0.000 0.426 290 K N 0.195 120.304 120.400 -0.485 0.000 2.057 290 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 290 K C 1.707 178.152 176.600 -0.257 0.000 1.049 290 K CA 1.448 57.550 56.287 -0.308 0.000 0.931 290 K CB 0.011 32.372 32.500 -0.231 0.000 0.714 290 K HN 0.299 nan 8.250 nan 0.000 0.440 291 D N 1.012 121.239 120.400 -0.288 0.000 2.144 291 D HA -0.108 4.531 4.640 -0.001 0.000 0.200 291 D C 1.988 178.133 176.300 -0.259 0.000 0.978 291 D CA 0.888 54.731 54.000 -0.261 0.000 0.833 291 D CB -0.085 40.529 40.800 -0.309 0.000 0.961 291 D HN 0.132 nan 8.370 nan 0.000 0.470 292 L N 0.715 121.753 121.223 -0.309 0.000 2.046 292 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 292 L C 2.424 179.221 176.870 -0.123 0.000 1.077 292 L CA 1.174 55.896 54.840 -0.197 0.000 0.747 292 L CB -0.241 41.756 42.059 -0.104 0.000 0.896 292 L HN -0.030 nan 8.230 nan 0.000 0.432 293 K N 0.214 120.541 120.400 -0.121 0.000 2.026 293 K HA -0.241 4.078 4.320 -0.001 0.000 0.208 293 K C 2.151 178.695 176.600 -0.092 0.000 1.048 293 K CA 1.467 57.715 56.287 -0.064 0.000 0.929 293 K CB -0.117 32.352 32.500 -0.051 0.000 0.713 293 K HN 0.045 nan 8.250 nan 0.000 0.439 294 K N 1.120 121.455 120.400 -0.107 0.000 2.097 294 K HA -0.106 4.213 4.320 -0.001 0.000 0.206 294 K C 1.692 178.243 176.600 -0.081 0.000 1.049 294 K CA 1.392 57.626 56.287 -0.088 0.000 0.933 294 K CB -0.085 32.358 32.500 -0.095 0.000 0.717 294 K HN 0.141 nan 8.250 nan 0.000 0.442 295 A N -0.314 122.444 122.820 -0.103 0.000 2.238 295 A HA 0.243 4.562 4.320 -0.001 0.000 0.208 295 A C 1.304 178.839 177.584 -0.082 0.000 1.177 295 A CA 0.657 52.641 52.037 -0.089 0.000 0.804 295 A CB -0.589 18.344 19.000 -0.113 0.000 0.823 295 A HN 0.547 nan 8.150 nan 0.000 0.482 296 G N -0.588 108.144 108.800 -0.113 0.000 2.160 296 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.244 296 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.244 296 G C 0.672 175.408 174.900 -0.274 0.000 1.022 296 G CA 0.496 45.512 45.100 -0.140 0.000 0.741 296 G HN 0.558 nan 8.290 nan 0.000 0.508 297 R N -1.342 118.949 120.500 -0.349 0.000 2.437 297 R HA 0.170 4.510 4.340 -0.001 0.000 0.257 297 R C 0.151 176.291 176.300 -0.266 0.000 0.927 297 R CA -0.276 55.540 56.100 -0.474 0.000 1.078 297 R CB 0.682 30.697 30.300 -0.475 0.000 1.161 297 R HN 0.448 nan 8.270 nan 0.000 0.529 298 W N 2.100 123.096 121.300 -0.506 0.000 2.453 298 W HA 0.287 4.946 4.660 -0.001 0.000 0.310 298 W C -1.569 174.717 176.519 -0.389 0.000 1.000 298 W CA -0.626 56.550 57.345 -0.282 0.000 1.367 298 W CB 0.694 30.075 29.460 -0.132 0.000 1.269 298 W HN 0.089 nan 8.180 nan 0.000 0.418 299 H N 3.064 121.825 119.070 -0.514 0.000 2.476 299 H HA 0.523 5.077 4.556 -0.002 0.000 0.328 299 H C -0.350 174.800 175.328 -0.297 0.000 1.073 299 H CA -0.523 55.320 56.048 -0.342 0.000 1.229 299 H CB 1.928 31.439 29.762 -0.418 0.000 1.432 299 H HN -0.005 nan 8.280 nan 0.000 0.477 300 V N 2.684 122.601 119.914 0.004 0.000 2.638 300 V HA 0.322 4.441 4.120 -0.001 0.000 0.306 300 V C -0.301 175.849 176.094 0.094 0.000 1.052 300 V CA -0.816 61.501 62.300 0.029 0.000 0.885 300 V CB 2.013 33.880 31.823 0.074 0.000 0.999 300 V HN 0.877 nan 8.190 nan 0.000 0.424 301 E N 3.088 123.349 120.200 0.101 0.000 2.621 301 E HA 0.469 4.818 4.350 -0.001 0.000 0.263 301 E C -0.804 175.864 176.600 0.113 0.000 1.033 301 E CA -0.321 56.162 56.400 0.137 0.000 0.778 301 E CB 1.386 31.192 29.700 0.176 0.000 1.426 301 E HN 0.871 nan 8.360 nan 0.000 0.394 302 T N 0.480 115.072 114.554 0.064 0.000 2.912 302 T HA 0.734 5.083 4.350 -0.001 0.000 0.288 302 T C -0.484 174.213 174.700 -0.004 0.000 1.030 302 T CA -0.569 61.466 62.100 -0.108 0.000 1.020 302 T CB 1.103 69.918 68.868 -0.088 0.000 1.056 302 T HN 0.379 nan 8.240 nan 0.000 0.480 303 Y N 0.000 120.311 120.300 0.019 0.000 2.660 303 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 303 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 303 Y CB 0.000 38.450 38.460 -0.017 0.000 1.050 303 Y HN 0.000 nan 8.280 nan 0.000 0.758