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 1osi_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLPGDG IGPEVTEAAL KVLRALDEAE GLGLAYEVFP FGGAAIDAFG DATA SEQUENCE EPFPEPTRKG VEEAEAVLLG SVGGPKWDGL PRKIRPETGL LSLRKSQDLF DATA SEQUENCE ANLRPAKVFP GLERLSPLKE EIARGVDVLI VRELTGGIYF GEPRGMSEAE DATA SEQUENCE AWNTERYSKP EVERVARVAF EAARKRRKHV VSVDKANVLE VGEFWRKTVE DATA SEQUENCE EVGRGYPDVA LEHQYVDAMA MHLVRSPARF DVVVTGNIFG DILSDLASVL DATA SEQUENCE PGSLGLLPSA SLGRGTPVFE PVHGSAPDIA GKGIANPTAA ILSAAMMLEH DATA SEQUENCE AFGLVELARK VEDAVAKALL ETPPPDLGGS AGTEAFTATV LRHLA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.105 0.000 0.988 1 M CB 0.000 32.170 32.600 -0.717 0.000 1.302 2 K N 2.885 123.379 120.400 0.157 0.000 2.281 2 K HA 0.556 nan 4.320 nan 0.000 0.272 2 K C -1.450 175.291 176.600 0.236 0.000 1.048 2 K CA -0.950 55.437 56.287 0.168 0.000 0.898 2 K CB 1.008 33.594 32.500 0.144 0.000 1.128 2 K HN -0.002 8.655 8.250 0.238 -0.264 0.460 3 V N 4.404 124.460 119.914 0.237 0.000 2.547 3 V HA 0.672 nan 4.120 nan 0.000 0.299 3 V C -1.656 174.605 176.094 0.279 0.000 1.040 3 V CA -1.877 60.572 62.300 0.250 0.000 0.913 3 V CB 2.769 34.712 31.823 0.200 0.000 0.992 3 V HN 0.749 8.965 8.190 0.229 0.111 0.449 4 A N 6.042 129.011 122.820 0.249 0.000 2.316 4 A HA 0.604 nan 4.320 nan 0.000 0.324 4 A C -1.423 176.328 177.584 0.278 0.000 1.375 4 A CA -1.689 50.551 52.037 0.338 0.000 0.882 4 A CB 0.927 20.019 19.000 0.153 0.000 1.152 4 A HN 0.741 9.009 8.150 0.197 0.000 0.512 5 V N 5.453 125.555 119.914 0.313 0.000 2.389 5 V HA 0.270 nan 4.120 nan 0.000 0.264 5 V C -1.208 175.013 176.094 0.211 0.000 1.049 5 V CA 0.127 62.538 62.300 0.184 0.000 0.932 5 V CB 0.099 31.982 31.823 0.099 0.000 1.011 5 V HN 0.696 9.113 8.190 0.378 0.000 0.475 6 L N 8.990 130.284 121.223 0.118 0.000 2.371 6 L HA 0.559 nan 4.340 nan 0.000 0.262 6 L C -1.818 175.112 176.870 0.101 0.000 1.054 6 L CA -3.247 51.654 54.840 0.103 0.000 0.924 6 L CB -1.207 40.775 42.059 -0.129 0.000 1.295 6 L HN 0.738 9.005 8.230 0.063 0.000 0.441 7 P HA -0.184 nan 4.420 nan 0.000 0.216 7 P C -0.295 177.085 177.300 0.133 0.000 1.153 7 P CA 1.283 64.452 63.100 0.114 0.000 0.858 7 P CB 0.381 32.147 31.700 0.110 0.000 0.789 8 G N -3.577 105.324 108.800 0.168 0.000 2.527 8 G HA2 -0.398 nan 3.960 nan 0.000 0.227 8 G HA3 -0.398 nan 3.960 nan 0.000 0.227 8 G C -1.349 173.607 174.900 0.093 0.000 1.291 8 G CA -0.552 44.642 45.100 0.157 0.000 0.904 8 G HN -0.146 8.257 8.290 0.188 0.000 0.577 9 D N 1.528 121.972 120.400 0.075 0.000 2.449 9 D HA 0.271 nan 4.640 nan 0.000 0.250 9 D C 0.570 176.966 176.300 0.159 0.000 1.050 9 D CA -0.273 53.794 54.000 0.111 0.000 1.024 9 D CB 2.130 42.975 40.800 0.076 0.000 1.218 9 D HN 0.375 8.674 8.370 0.079 0.118 0.566 10 G N 0.624 109.541 108.800 0.195 0.000 2.591 10 G HA2 -0.361 nan 3.960 nan 0.000 0.298 10 G HA3 -0.361 nan 3.960 nan 0.000 0.298 10 G C 0.895 175.862 174.900 0.112 0.000 1.195 10 G CA 1.271 46.461 45.100 0.150 0.000 0.989 10 G HN 0.156 8.596 8.290 0.249 0.000 0.551 11 I N -1.389 119.235 120.570 0.090 0.000 3.564 11 I HA 0.130 nan 4.170 nan 0.000 0.294 11 I C 1.328 177.508 176.117 0.104 0.000 1.289 11 I CA -0.060 61.280 61.300 0.066 0.000 1.325 11 I CB -0.750 37.250 38.000 -0.000 0.000 1.039 11 I HN 0.142 8.296 8.210 0.089 0.109 0.474 12 G N 2.273 111.155 108.800 0.137 0.000 2.672 12 G HA2 -0.293 nan 3.960 nan 0.000 0.218 12 G HA3 -0.293 nan 3.960 nan 0.000 0.218 12 G C -1.125 173.847 174.900 0.120 0.000 1.238 12 G CA 3.381 48.570 45.100 0.149 0.000 0.791 12 G HN 0.422 8.616 8.290 0.139 0.178 0.606 13 P HA -0.227 nan 4.420 nan 0.000 0.216 13 P C 1.620 178.967 177.300 0.078 0.000 1.153 13 P CA 2.628 65.782 63.100 0.089 0.000 0.858 13 P CB -0.599 31.154 31.700 0.089 0.000 0.789 14 E N -1.535 118.711 120.200 0.076 0.000 2.012 14 E HA -0.366 nan 4.350 nan 0.000 0.197 14 E C 2.502 179.144 176.600 0.071 0.000 1.007 14 E CA 3.203 59.642 56.400 0.065 0.000 0.816 14 E CB -0.306 29.427 29.700 0.054 0.000 0.762 14 E HN -0.049 8.359 8.360 0.080 0.000 0.451 15 V N -5.145 114.820 119.914 0.086 0.000 2.407 15 V HA -0.305 nan 4.120 nan 0.000 0.248 15 V C 2.147 178.299 176.094 0.097 0.000 1.055 15 V CA 3.969 66.333 62.300 0.107 0.000 1.049 15 V CB -1.272 30.651 31.823 0.166 0.000 0.662 15 V HN 0.094 8.337 8.190 0.089 0.000 0.455 16 T N 3.270 117.875 114.554 0.084 0.000 2.737 16 T HA -0.332 nan 4.350 nan 0.000 0.265 16 T C 1.630 176.340 174.700 0.017 0.000 1.038 16 T CA 4.829 66.959 62.100 0.051 0.000 1.144 16 T CB -0.735 68.162 68.868 0.049 0.000 0.866 16 T HN 0.074 8.355 8.240 0.093 0.015 0.434 17 E N 1.972 122.189 120.200 0.028 0.000 2.085 17 E HA -0.399 nan 4.350 nan 0.000 0.194 17 E C 1.494 178.101 176.600 0.012 0.000 0.994 17 E CA 2.713 59.122 56.400 0.015 0.000 0.801 17 E CB -0.736 28.986 29.700 0.038 0.000 0.743 17 E HN -0.065 8.323 8.360 0.047 0.000 0.453 18 A N -1.404 121.439 122.820 0.038 0.000 1.917 18 A HA -0.340 nan 4.320 nan 0.000 0.219 18 A C 2.056 179.656 177.584 0.026 0.000 1.182 18 A CA 3.082 55.148 52.037 0.048 0.000 0.633 18 A CB -1.113 17.940 19.000 0.089 0.000 0.819 18 A HN -0.618 7.563 8.150 0.051 0.000 0.448 19 A N -1.841 120.991 122.820 0.021 0.000 1.902 19 A HA -0.287 nan 4.320 nan 0.000 0.217 19 A C 2.180 179.728 177.584 -0.060 0.000 1.181 19 A CA 2.908 54.943 52.037 -0.004 0.000 0.623 19 A CB -0.802 18.199 19.000 0.002 0.000 0.818 19 A HN -0.598 7.491 8.150 0.035 0.081 0.443 20 L N -2.071 119.092 121.223 -0.100 0.000 2.093 20 L HA -0.433 nan 4.340 nan 0.000 0.208 20 L C 1.965 178.782 176.870 -0.088 0.000 1.085 20 L CA 2.784 57.509 54.840 -0.191 0.000 0.755 20 L CB -0.382 41.504 42.059 -0.288 0.000 0.904 20 L HN 0.193 8.282 8.230 -0.074 0.097 0.435 21 K N 0.095 120.475 120.400 -0.033 0.000 2.097 21 K HA -0.340 nan 4.320 nan 0.000 0.206 21 K C 2.408 179.000 176.600 -0.013 0.000 1.049 21 K CA 3.756 60.041 56.287 -0.004 0.000 0.933 21 K CB -0.133 32.372 32.500 0.007 0.000 0.717 21 K HN 0.279 8.285 8.250 -0.028 0.227 0.442 22 V N 0.018 119.917 119.914 -0.025 0.000 2.407 22 V HA -0.295 nan 4.120 nan 0.000 0.245 22 V C 1.954 178.027 176.094 -0.036 0.000 1.041 22 V CA 4.133 66.416 62.300 -0.030 0.000 1.040 22 V CB -0.473 31.333 31.823 -0.028 0.000 0.671 22 V HN -0.465 7.603 8.190 -0.025 0.107 0.455 23 L N -1.322 119.870 121.223 -0.052 0.000 2.042 23 L HA -0.509 nan 4.340 nan 0.000 0.210 23 L C 2.211 179.065 176.870 -0.026 0.000 1.076 23 L CA 3.719 58.523 54.840 -0.060 0.000 0.749 23 L CB -0.674 41.321 42.059 -0.107 0.000 0.893 23 L HN -0.165 7.964 8.230 -0.063 0.063 0.432 24 R N -1.925 118.576 120.500 0.002 0.000 2.070 24 R HA -0.412 nan 4.340 nan 0.000 0.232 24 R C 2.017 178.322 176.300 0.007 0.000 1.138 24 R CA 3.486 59.609 56.100 0.039 0.000 0.936 24 R CB -0.493 29.848 30.300 0.068 0.000 0.839 24 R HN 0.391 8.654 8.270 -0.012 0.000 0.429 25 A N -0.690 122.128 122.820 -0.004 0.000 1.958 25 A HA -0.257 nan 4.320 nan 0.000 0.221 25 A C 2.449 180.020 177.584 -0.021 0.000 1.178 25 A CA 2.884 54.913 52.037 -0.014 0.000 0.642 25 A CB -0.733 18.255 19.000 -0.020 0.000 0.816 25 A HN -0.583 7.565 8.150 -0.003 0.000 0.453 26 L N -2.396 118.812 121.223 -0.026 0.000 2.027 26 L HA -0.319 nan 4.340 nan 0.000 0.206 26 L C 1.401 178.251 176.870 -0.034 0.000 1.074 26 L CA 2.618 57.438 54.840 -0.033 0.000 0.745 26 L CB -0.500 41.533 42.059 -0.043 0.000 0.898 26 L HN 0.025 8.142 8.230 -0.027 0.097 0.433 27 D N -1.314 119.067 120.400 -0.031 0.000 2.158 27 D HA -0.427 nan 4.640 nan 0.000 0.197 27 D C 2.352 178.638 176.300 -0.024 0.000 0.995 27 D CA 3.639 57.621 54.000 -0.030 0.000 0.846 27 D CB 0.084 40.875 40.800 -0.014 0.000 0.941 27 D HN -0.051 8.226 8.370 -0.027 0.077 0.456 28 E N -0.515 119.674 120.200 -0.017 0.000 2.016 28 E HA -0.243 nan 4.350 nan 0.000 0.190 28 E C 2.415 179.004 176.600 -0.019 0.000 0.985 28 E CA 2.575 58.966 56.400 -0.016 0.000 0.802 28 E CB 0.080 29.773 29.700 -0.012 0.000 0.762 28 E HN -0.532 7.794 8.360 -0.015 0.025 0.448 29 A N -0.201 122.607 122.820 -0.020 0.000 1.933 29 A HA -0.174 nan 4.320 nan 0.000 0.218 29 A C 2.152 179.723 177.584 -0.021 0.000 1.175 29 A CA 2.636 54.661 52.037 -0.020 0.000 0.628 29 A CB -0.316 18.671 19.000 -0.022 0.000 0.814 29 A HN -0.531 7.607 8.150 -0.020 0.000 0.444 30 E N -3.919 116.266 120.200 -0.025 0.000 2.472 30 E HA 0.074 nan 4.350 nan 0.000 0.196 30 E C 0.239 176.823 176.600 -0.027 0.000 1.033 30 E CA -0.856 55.528 56.400 -0.026 0.000 0.886 30 E CB 0.405 30.086 29.700 -0.031 0.000 0.944 30 E HN -0.175 8.169 8.360 -0.027 0.000 0.492 31 G N -0.095 108.689 108.800 -0.027 0.000 2.381 31 G HA2 -0.360 nan 3.960 nan 0.000 0.281 31 G HA3 -0.360 nan 3.960 nan 0.000 0.281 31 G C -0.384 174.494 174.900 -0.036 0.000 0.984 31 G CA 0.600 45.684 45.100 -0.027 0.000 1.339 31 G HN -0.397 7.726 8.290 -0.026 0.151 0.485 32 L N 0.761 121.955 121.223 -0.049 0.000 2.189 32 L HA 0.233 nan 4.340 nan 0.000 0.199 32 L C 1.238 178.062 176.870 -0.076 0.000 1.074 32 L CA 0.543 55.338 54.840 -0.076 0.000 0.783 32 L CB 0.562 42.558 42.059 -0.105 0.000 0.955 32 L HN -0.337 7.960 8.230 -0.044 -0.094 0.460 33 G N -2.258 106.506 108.800 -0.060 0.000 2.270 33 G HA2 -0.386 nan 3.960 nan 0.000 0.224 33 G HA3 -0.386 nan 3.960 nan 0.000 0.224 33 G C -0.977 173.889 174.900 -0.057 0.000 1.079 33 G CA -0.440 44.631 45.100 -0.048 0.000 0.807 33 G HN -0.022 8.572 8.290 -0.051 -0.335 0.492 34 L N -0.975 120.219 121.223 -0.049 0.000 2.483 34 L HA 0.096 nan 4.340 nan 0.000 0.276 34 L C -1.126 175.755 176.870 0.019 0.000 1.213 34 L CA 0.710 55.540 54.840 -0.017 0.000 0.843 34 L CB 0.896 42.983 42.059 0.046 0.000 1.107 34 L HN -0.464 8.027 8.230 -0.041 -0.285 0.487 35 A N 3.794 126.650 122.820 0.060 0.000 2.611 35 A HA 0.293 nan 4.320 nan 0.000 0.282 35 A C -2.799 174.854 177.584 0.116 0.000 1.114 35 A CA -0.147 51.903 52.037 0.022 0.000 0.800 35 A CB 2.037 21.045 19.000 0.013 0.000 1.325 35 A HN 0.281 8.481 8.150 0.082 0.000 0.411 36 Y N -2.113 118.197 120.300 0.015 0.000 2.633 36 Y HA 0.973 nan 4.550 nan 0.000 0.339 36 Y C -1.850 174.054 175.900 0.006 0.000 1.045 36 Y CA -2.180 55.944 58.100 0.040 0.000 1.098 36 Y CB 2.937 41.418 38.460 0.036 0.000 1.296 36 Y HN 0.021 8.086 8.280 -0.359 0.000 0.494 37 E N -1.699 118.620 120.200 0.197 0.000 2.321 37 E HA 0.265 nan 4.350 nan 0.000 0.278 37 E C -2.309 174.190 176.600 -0.168 0.000 0.902 37 E CA -1.180 55.158 56.400 -0.104 0.000 0.758 37 E CB 4.635 34.164 29.700 -0.285 0.000 1.213 37 E HN 0.172 8.742 8.360 0.350 0.000 0.426 38 V N 0.856 120.622 119.914 -0.246 0.000 2.481 38 V HA 0.733 nan 4.120 nan 0.000 0.286 38 V C -1.778 174.084 176.094 -0.388 0.000 1.042 38 V CA -1.378 60.844 62.300 -0.131 0.000 0.928 38 V CB 0.599 32.443 31.823 0.035 0.000 0.986 38 V HN 0.168 8.218 8.190 -0.234 0.000 0.462 39 F N 6.949 126.958 119.950 0.099 0.000 2.577 39 F HA 0.536 nan 4.527 nan 0.000 0.318 39 F C -2.093 173.779 175.800 0.120 0.000 1.065 39 F CA -3.225 54.830 58.000 0.092 0.000 0.929 39 F CB 2.185 41.222 39.000 0.062 0.000 1.237 39 F HN 0.289 8.802 8.300 0.355 0.000 0.468 40 P HA 0.071 nan 4.420 nan 0.000 0.276 40 P C -2.139 175.328 177.300 0.278 0.000 1.235 40 P CA -0.075 63.174 63.100 0.249 0.000 0.772 40 P CB 0.571 32.439 31.700 0.280 0.000 0.871 41 F N 3.587 123.566 119.950 0.049 0.000 2.626 41 F HA 0.325 nan 4.527 nan 0.000 0.311 41 F C -0.920 174.833 175.800 -0.079 0.000 1.088 41 F CA -1.345 56.662 58.000 0.012 0.000 0.949 41 F CB 3.926 42.945 39.000 0.031 0.000 1.322 41 F HN -0.240 8.202 8.300 0.237 0.000 0.461 42 G N 3.112 111.315 108.800 -0.996 0.000 2.566 42 G HA2 -0.508 nan 3.960 nan 0.000 0.280 42 G HA3 -0.508 nan 3.960 nan 0.000 0.280 42 G C 0.226 174.715 174.900 -0.686 0.000 1.225 42 G CA 0.355 44.981 45.100 -0.791 0.000 0.966 42 G HN -0.002 7.218 8.290 -1.784 0.000 0.560 43 G N 1.464 109.657 108.800 -1.011 0.000 2.469 43 G HA2 -0.411 nan 3.960 nan 0.000 0.220 43 G HA3 -0.411 nan 3.960 nan 0.000 0.220 43 G C 0.726 175.087 174.900 -0.897 0.000 1.136 43 G CA 1.864 45.846 45.100 -1.863 0.000 0.759 43 G HN -0.218 7.841 8.290 -0.913 -0.317 0.562 44 A N 1.036 123.589 122.820 -0.446 0.000 1.969 44 A HA -0.153 nan 4.320 nan 0.000 0.218 44 A C 1.578 179.180 177.584 0.031 0.000 1.169 44 A CA 2.599 54.591 52.037 -0.076 0.000 0.635 44 A CB -0.699 18.313 19.000 0.021 0.000 0.810 44 A HN -0.181 7.839 8.150 -0.461 -0.147 0.445 45 A N -2.008 120.798 122.820 -0.023 0.000 2.016 45 A HA -0.167 nan 4.320 nan 0.000 0.217 45 A C 1.896 179.573 177.584 0.156 0.000 1.162 45 A CA 2.324 54.439 52.037 0.130 0.000 0.662 45 A CB -0.529 18.452 19.000 -0.032 0.000 0.812 45 A HN -0.511 7.413 8.150 -0.168 0.125 0.450 46 I N -0.686 119.859 120.570 -0.042 0.000 2.202 46 I HA -0.558 nan 4.170 nan 0.000 0.242 46 I C 2.166 178.346 176.117 0.105 0.000 1.091 46 I CA 4.256 65.556 61.300 -0.001 0.000 1.368 46 I CB -0.222 37.700 38.000 -0.130 0.000 1.058 46 I HN -0.284 7.679 8.210 -0.207 0.122 0.410 47 D N -0.383 120.089 120.400 0.120 0.000 2.309 47 D HA -0.211 nan 4.640 nan 0.000 0.212 47 D C 0.578 176.941 176.300 0.105 0.000 0.968 47 D CA 2.665 56.770 54.000 0.175 0.000 0.882 47 D CB -0.541 40.403 40.800 0.240 0.000 0.918 47 D HN 0.366 8.649 8.370 0.033 0.106 0.503 48 A N -3.737 119.153 122.820 0.117 0.000 2.211 48 A HA 0.158 nan 4.320 nan 0.000 0.208 48 A C 0.122 177.519 177.584 -0.311 0.000 1.250 48 A CA 1.257 53.251 52.037 -0.071 0.000 0.935 48 A CB 1.096 20.052 19.000 -0.074 0.000 0.982 48 A HN -0.496 7.601 8.150 0.203 0.175 0.490 49 F N -4.250 115.713 119.950 0.022 0.000 2.778 49 F HA 0.311 nan 4.527 nan 0.000 0.314 49 F C 0.537 176.344 175.800 0.012 0.000 1.073 49 F CA 0.702 58.712 58.000 0.015 0.000 1.218 49 F CB 1.581 40.587 39.000 0.010 0.000 1.037 49 F HN 0.414 8.831 8.300 0.371 0.105 0.594 50 G N -1.155 107.755 108.800 0.185 0.000 2.159 50 G HA2 -0.346 nan 3.960 nan 0.000 0.227 50 G HA3 -0.346 nan 3.960 nan 0.000 0.227 50 G C -1.893 173.061 174.900 0.089 0.000 0.986 50 G CA 0.029 45.197 45.100 0.113 0.000 0.651 50 G HN -0.104 8.195 8.290 0.193 0.107 0.523 51 E N -1.909 118.344 120.200 0.089 0.000 2.390 51 E HA 0.452 nan 4.350 nan 0.000 0.280 51 E C -3.010 173.568 176.600 -0.036 0.000 0.992 51 E CA -2.958 53.456 56.400 0.024 0.000 0.790 51 E CB 1.176 30.893 29.700 0.029 0.000 1.248 51 E HN -0.931 7.472 8.360 0.146 0.044 0.447 52 P HA -0.018 nan 4.420 nan 0.000 0.227 52 P C -1.642 175.542 177.300 -0.193 0.000 1.161 52 P CA 1.689 64.629 63.100 -0.268 0.000 0.788 52 P CB 0.587 32.059 31.700 -0.379 0.000 0.822 53 F N -1.617 118.214 119.950 -0.199 0.000 2.542 53 F HA 0.461 nan 4.527 nan 0.000 0.323 53 F C -3.192 172.552 175.800 -0.093 0.000 1.411 53 F CA -5.461 52.508 58.000 -0.052 0.000 1.124 53 F CB -0.069 38.958 39.000 0.045 0.000 1.331 53 F HN -0.581 7.765 8.300 0.075 0.000 0.560 54 P HA 0.066 nan 4.420 nan 0.000 0.271 54 P C 0.713 177.717 177.300 -0.494 0.000 1.216 54 P CA 0.338 63.198 63.100 -0.400 0.000 0.776 54 P CB 0.624 31.906 31.700 -0.697 0.000 0.881 55 E N 4.354 124.334 120.200 -0.367 0.000 2.181 55 E HA -0.425 nan 4.350 nan 0.000 0.225 55 E C -0.005 176.418 176.600 -0.294 0.000 1.073 55 E CA 5.535 61.750 56.400 -0.309 0.000 0.916 55 E CB -2.928 26.678 29.700 -0.157 0.000 0.793 55 E HN 0.716 8.907 8.360 -0.282 0.000 0.472 56 P HA -0.245 nan 4.420 nan 0.000 0.217 56 P C 1.978 179.162 177.300 -0.193 0.000 1.151 56 P CA 3.104 66.132 63.100 -0.119 0.000 0.849 56 P CB -0.413 31.271 31.700 -0.027 0.000 0.787 57 T N -0.412 113.957 114.554 -0.307 0.000 2.770 57 T HA -0.158 nan 4.350 nan 0.000 0.258 57 T C 1.588 176.003 174.700 -0.475 0.000 1.039 57 T CA 4.100 65.973 62.100 -0.379 0.000 1.143 57 T CB -0.405 68.393 68.868 -0.116 0.000 0.866 57 T HN 0.113 8.032 8.240 -0.370 0.099 0.428 58 R N 1.807 121.927 120.500 -0.634 0.000 2.119 58 R HA -0.443 nan 4.340 nan 0.000 0.246 58 R C 1.819 177.928 176.300 -0.319 0.000 1.146 58 R CA 3.527 59.247 56.100 -0.633 0.000 0.962 58 R CB -0.111 29.673 30.300 -0.861 0.000 0.863 58 R HN -0.441 7.388 8.270 -0.735 0.000 0.442 59 K N -2.438 117.783 120.400 -0.298 0.000 2.148 59 K HA -0.220 nan 4.320 nan 0.000 0.204 59 K C 2.198 178.662 176.600 -0.226 0.000 1.050 59 K CA 2.927 59.096 56.287 -0.196 0.000 0.942 59 K CB -0.292 32.129 32.500 -0.131 0.000 0.724 59 K HN 0.225 8.273 8.250 -0.327 0.006 0.446 60 G N -1.696 106.835 108.800 -0.448 0.000 2.422 60 G HA2 -0.165 nan 3.960 nan 0.000 0.218 60 G HA3 -0.165 nan 3.960 nan 0.000 0.218 60 G C 1.190 175.846 174.900 -0.406 0.000 1.140 60 G CA 1.956 46.660 45.100 -0.660 0.000 0.775 60 G HN -0.262 7.576 8.290 -0.531 0.133 0.545 61 V N -0.846 118.872 119.914 -0.327 0.000 2.548 61 V HA -0.252 nan 4.120 nan 0.000 0.249 61 V C 1.553 177.605 176.094 -0.070 0.000 1.055 61 V CA 2.664 64.878 62.300 -0.142 0.000 1.065 61 V CB -0.872 30.913 31.823 -0.062 0.000 0.681 61 V HN -0.223 7.747 8.190 -0.367 0.000 0.462 62 E N 1.206 121.361 120.200 -0.075 0.000 2.072 62 E HA -0.316 nan 4.350 nan 0.000 0.191 62 E C 2.112 178.701 176.600 -0.018 0.000 0.985 62 E CA 2.924 59.301 56.400 -0.038 0.000 0.801 62 E CB -0.218 29.455 29.700 -0.044 0.000 0.750 62 E HN -0.424 7.850 8.360 -0.115 0.016 0.452 63 E N -2.015 118.172 120.200 -0.022 0.000 2.274 63 E HA -0.154 nan 4.350 nan 0.000 0.194 63 E C 0.155 176.783 176.600 0.047 0.000 0.996 63 E CA 0.394 56.804 56.400 0.017 0.000 0.840 63 E CB 0.150 29.868 29.700 0.030 0.000 0.772 63 E HN -0.502 7.824 8.360 -0.056 0.000 0.491 64 A N -0.594 122.252 122.820 0.044 0.000 2.296 64 A HA 0.009 nan 4.320 nan 0.000 0.264 64 A C -0.442 177.192 177.584 0.083 0.000 1.097 64 A CA -0.469 51.622 52.037 0.090 0.000 0.811 64 A CB 1.448 20.508 19.000 0.100 0.000 1.072 64 A HN -0.684 7.312 8.150 0.005 0.156 0.495 65 E N -2.857 117.422 120.200 0.132 0.000 2.489 65 E HA 0.097 nan 4.350 nan 0.000 0.204 65 E C -0.893 175.730 176.600 0.037 0.000 1.006 65 E CA 0.369 56.827 56.400 0.095 0.000 0.936 65 E CB 1.553 31.373 29.700 0.200 0.000 1.002 65 E HN 0.514 8.878 8.360 0.183 0.106 0.488 66 A N -2.078 120.815 122.820 0.122 0.000 2.583 66 A HA 0.235 nan 4.320 nan 0.000 0.298 66 A C -2.548 175.134 177.584 0.164 0.000 1.055 66 A CA 0.233 52.354 52.037 0.141 0.000 0.714 66 A CB 2.899 21.981 19.000 0.137 0.000 1.277 66 A HN -0.648 7.548 8.150 0.156 0.048 0.406 67 V N 1.676 121.678 119.914 0.148 0.000 2.547 67 V HA 0.690 nan 4.120 nan 0.000 0.299 67 V C -1.353 174.821 176.094 0.132 0.000 1.040 67 V CA -1.167 61.187 62.300 0.090 0.000 0.913 67 V CB 2.222 34.028 31.823 -0.028 0.000 0.992 67 V HN 0.502 8.792 8.190 0.166 0.000 0.449 68 L N 5.739 127.016 121.223 0.090 0.000 2.318 68 L HA 0.755 nan 4.340 nan 0.000 0.277 68 L C -2.079 174.808 176.870 0.028 0.000 1.008 68 L CA -1.207 53.681 54.840 0.079 0.000 0.846 68 L CB 1.725 43.808 42.059 0.041 0.000 1.220 68 L HN 0.178 8.457 8.230 0.081 0.000 0.423 69 L N 5.192 126.418 121.223 0.005 0.000 2.334 69 L HA 0.670 nan 4.340 nan 0.000 0.275 69 L C -1.486 175.389 176.870 0.008 0.000 1.036 69 L CA -1.496 53.322 54.840 -0.037 0.000 0.807 69 L CB 2.787 44.776 42.059 -0.118 0.000 1.231 69 L HN 0.295 8.545 8.230 0.033 0.000 0.438 70 G N 4.546 113.372 108.800 0.043 0.000 2.593 70 G HA2 0.252 nan 3.960 nan 0.000 0.212 70 G HA3 0.252 nan 3.960 nan 0.000 0.212 70 G C -1.099 173.843 174.900 0.071 0.000 1.934 70 G CA 0.116 45.259 45.100 0.072 0.000 0.861 70 G HN 0.675 8.998 8.290 0.055 0.000 0.629 71 S N -1.014 114.760 115.700 0.123 0.000 2.588 71 S HA 0.349 nan 4.470 nan 0.000 0.275 71 S C -1.855 172.821 174.600 0.126 0.000 1.130 71 S CA -0.919 57.360 58.200 0.132 0.000 0.855 71 S CB 3.123 66.449 63.200 0.210 0.000 1.116 71 S HN -0.487 7.904 8.310 0.136 0.000 0.472 72 V N -0.136 119.839 119.914 0.101 0.000 3.078 72 V HA 0.740 nan 4.120 nan 0.000 0.311 72 V C -1.211 174.910 176.094 0.045 0.000 1.138 72 V CA -1.569 60.757 62.300 0.042 0.000 1.007 72 V CB 3.870 35.714 31.823 0.035 0.000 1.045 72 V HN 0.343 8.593 8.190 0.100 0.000 0.432 73 G N 3.172 111.963 108.800 -0.015 0.000 2.829 73 G HA2 -0.247 nan 3.960 nan 0.000 0.628 73 G HA3 -0.247 nan 3.960 nan 0.000 0.628 73 G C -2.132 173.010 174.900 0.404 0.000 1.412 73 G CA 0.084 45.275 45.100 0.152 0.000 0.864 73 G HN 0.233 8.629 8.290 -0.173 -0.210 0.544 74 G N -3.899 105.204 108.800 0.505 0.000 2.325 74 G HA2 0.120 nan 3.960 nan 0.000 0.297 74 G HA3 0.120 nan 3.960 nan 0.000 0.297 74 G C -2.426 172.541 174.900 0.111 0.000 1.448 74 G CA -0.362 44.933 45.100 0.326 0.000 0.838 74 G HN -0.538 8.042 8.290 0.484 0.000 0.579 75 P HA -0.354 nan 4.420 nan 0.000 0.217 75 P C 1.417 178.559 177.300 -0.263 0.000 1.162 75 P CA 2.030 65.057 63.100 -0.123 0.000 0.901 75 P CB 0.430 32.054 31.700 -0.127 0.000 0.793 76 K N -1.971 118.076 120.400 -0.589 0.000 2.228 76 K HA -0.203 nan 4.320 nan 0.000 0.205 76 K C 0.764 176.893 176.600 -0.785 0.000 1.045 76 K CA 2.566 58.323 56.287 -0.883 0.000 0.931 76 K CB -0.202 31.425 32.500 -1.455 0.000 0.727 76 K HN 0.234 8.112 8.250 -0.619 0.000 0.458 77 W N -6.652 114.648 121.300 0.000 0.000 2.714 77 W HA 0.303 nan 4.660 nan 0.000 0.353 77 W C 0.671 177.185 176.519 -0.008 0.000 0.999 77 W CA -1.018 56.325 57.345 -0.005 0.000 1.629 77 W CB 0.649 30.103 29.460 -0.009 0.000 1.106 77 W HN -0.356 7.639 8.180 -0.242 0.040 0.545 78 D N 2.971 123.459 120.400 0.147 0.000 2.144 78 D HA -0.164 nan 4.640 nan 0.000 0.200 78 D C 1.674 178.009 176.300 0.059 0.000 0.978 78 D CA 4.037 58.095 54.000 0.096 0.000 0.833 78 D CB -0.314 40.518 40.800 0.052 0.000 0.961 78 D HN -0.265 8.024 8.370 0.065 0.120 0.470 79 G N -2.188 106.632 108.800 0.033 0.000 2.559 79 G HA2 -0.203 nan 3.960 nan 0.000 0.216 79 G HA3 -0.203 nan 3.960 nan 0.000 0.216 79 G C -0.268 174.654 174.900 0.036 0.000 1.126 79 G CA 0.101 45.213 45.100 0.020 0.000 0.778 79 G HN -0.515 7.773 8.290 0.012 0.009 0.543 80 L N 1.802 123.066 121.223 0.068 0.000 2.452 80 L HA 0.104 nan 4.340 nan 0.000 0.267 80 L C -1.504 175.395 176.870 0.049 0.000 1.188 80 L CA -2.618 52.265 54.840 0.072 0.000 0.821 80 L CB -0.049 42.080 42.059 0.116 0.000 1.102 80 L HN -0.726 7.368 8.230 0.094 0.193 0.470 81 P HA 0.103 nan 4.420 nan 0.000 0.276 81 P C 0.325 177.639 177.300 0.023 0.000 1.253 81 P CA -0.508 62.607 63.100 0.026 0.000 0.766 81 P CB 0.699 32.413 31.700 0.023 0.000 0.845 82 R N 6.862 127.372 120.500 0.016 0.000 2.366 82 R HA -0.621 nan 4.340 nan 0.000 0.249 82 R C 1.681 177.985 176.300 0.007 0.000 1.064 82 R CA 4.319 60.424 56.100 0.010 0.000 0.925 82 R CB -0.191 30.111 30.300 0.004 0.000 0.952 82 R HN 0.658 8.937 8.270 0.015 0.000 0.444 83 K N -3.630 116.776 120.400 0.010 0.000 2.362 83 K HA -0.223 nan 4.320 nan 0.000 0.202 83 K C 0.725 177.330 176.600 0.009 0.000 1.045 83 K CA 2.330 58.623 56.287 0.010 0.000 0.936 83 K CB -0.181 32.327 32.500 0.013 0.000 0.747 83 K HN 0.089 8.328 8.250 0.011 0.018 0.467 84 I N -10.597 109.980 120.570 0.011 0.000 4.225 84 I HA 0.220 nan 4.170 nan 0.000 0.327 84 I C -0.302 175.811 176.117 -0.007 0.000 1.422 84 I CA -1.960 59.343 61.300 0.006 0.000 1.150 84 I CB 0.911 38.927 38.000 0.026 0.000 1.192 84 I HN -0.067 7.979 8.210 0.016 0.174 0.440 85 R N 3.524 124.022 120.500 -0.003 0.000 2.442 85 R HA 0.200 nan 4.340 nan 0.000 0.291 85 R C -0.711 175.548 176.300 -0.068 0.000 1.069 85 R CA -1.439 54.661 56.100 -0.000 0.000 1.022 85 R CB 0.117 30.429 30.300 0.020 0.000 0.976 85 R HN -0.269 7.879 8.270 0.000 0.123 0.443 86 P HA -0.265 nan 4.420 nan 0.000 0.218 86 P C 0.670 177.859 177.300 -0.185 0.000 1.150 86 P CA 2.443 65.398 63.100 -0.242 0.000 0.841 86 P CB -0.009 31.530 31.700 -0.268 0.000 0.784 87 E N -2.638 117.512 120.200 -0.082 0.000 2.077 87 E HA -0.336 nan 4.350 nan 0.000 0.193 87 E C 2.477 179.039 176.600 -0.062 0.000 0.989 87 E CA 3.545 59.915 56.400 -0.051 0.000 0.800 87 E CB -1.172 28.518 29.700 -0.018 0.000 0.746 87 E HN 0.299 8.600 8.360 -0.047 0.031 0.452 88 T N 2.143 116.658 114.554 -0.066 0.000 2.759 88 T HA -0.194 nan 4.350 nan 0.000 0.269 88 T C 1.890 176.543 174.700 -0.078 0.000 1.042 88 T CA 4.891 66.959 62.100 -0.054 0.000 1.140 88 T CB -0.620 68.226 68.868 -0.036 0.000 0.864 88 T HN 0.244 8.350 8.240 -0.060 0.098 0.455 89 G N 1.031 109.738 108.800 -0.155 0.000 2.469 89 G HA2 -0.288 nan 3.960 nan 0.000 0.219 89 G HA3 -0.288 nan 3.960 nan 0.000 0.219 89 G C 0.860 175.703 174.900 -0.094 0.000 1.150 89 G CA 2.068 47.039 45.100 -0.215 0.000 0.763 89 G HN -0.534 7.522 8.290 -0.193 0.118 0.561 90 L N 1.630 122.848 121.223 -0.008 0.000 2.017 90 L HA -0.398 nan 4.340 nan 0.000 0.208 90 L C 1.844 178.668 176.870 -0.077 0.000 1.073 90 L CA 2.643 57.501 54.840 0.030 0.000 0.745 90 L CB -0.187 41.889 42.059 0.029 0.000 0.894 90 L HN -0.749 7.432 8.230 -0.070 0.007 0.432 91 L N -2.199 118.987 121.223 -0.062 0.000 2.079 91 L HA -0.518 nan 4.340 nan 0.000 0.210 91 L C 2.422 179.245 176.870 -0.078 0.000 1.081 91 L CA 3.348 58.153 54.840 -0.057 0.000 0.752 91 L CB -0.919 41.121 42.059 -0.031 0.000 0.896 91 L HN -0.740 7.388 8.230 -0.050 0.072 0.433 92 S N -0.003 115.642 115.700 -0.091 0.000 2.348 92 S HA -0.357 nan 4.470 nan 0.000 0.221 92 S C 2.327 176.812 174.600 -0.193 0.000 1.033 92 S CA 3.730 61.894 58.200 -0.059 0.000 1.010 92 S CB -0.445 62.794 63.200 0.065 0.000 0.891 92 S HN 0.082 8.259 8.310 -0.086 0.081 0.442 93 L N 1.894 122.788 121.223 -0.549 0.000 1.990 93 L HA -0.409 nan 4.340 nan 0.000 0.213 93 L C 1.447 178.169 176.870 -0.247 0.000 1.072 93 L CA 3.210 57.680 54.840 -0.617 0.000 0.755 93 L CB -0.177 41.477 42.059 -0.674 0.000 0.889 93 L HN 0.363 8.270 8.230 -0.539 0.000 0.432 94 R N -1.592 118.791 120.500 -0.196 0.000 2.083 94 R HA -0.453 nan 4.340 nan 0.000 0.237 94 R C 2.209 178.456 176.300 -0.089 0.000 1.137 94 R CA 3.784 59.804 56.100 -0.134 0.000 0.951 94 R CB -0.189 30.046 30.300 -0.107 0.000 0.851 94 R HN 0.176 8.323 8.270 -0.206 0.000 0.434 95 K N -2.255 118.104 120.400 -0.069 0.000 2.211 95 K HA -0.198 nan 4.320 nan 0.000 0.203 95 K C 3.235 179.827 176.600 -0.013 0.000 1.050 95 K CA 2.459 58.721 56.287 -0.041 0.000 0.945 95 K CB -0.508 31.970 32.500 -0.038 0.000 0.732 95 K HN 0.275 8.370 8.250 -0.080 0.108 0.451 96 S N 0.401 116.106 115.700 0.008 0.000 2.387 96 S HA -0.173 nan 4.470 nan 0.000 0.226 96 S C 1.303 175.915 174.600 0.020 0.000 1.026 96 S CA 3.186 61.416 58.200 0.050 0.000 0.972 96 S CB -0.196 63.099 63.200 0.158 0.000 0.814 96 S HN 0.044 8.240 8.310 -0.009 0.108 0.477 97 Q N -0.687 119.104 119.800 -0.015 0.000 2.360 97 Q HA 0.298 nan 4.340 nan 0.000 0.202 97 Q C -1.349 174.625 176.000 -0.043 0.000 0.915 97 Q CA -1.387 54.394 55.803 -0.036 0.000 0.943 97 Q CB -0.437 28.257 28.738 -0.072 0.000 1.064 97 Q HN -0.617 7.632 8.270 -0.036 0.000 0.511 98 D N -0.524 119.864 120.400 -0.021 0.000 2.705 98 D HA -0.398 nan 4.640 nan 0.000 0.240 98 D C -1.295 174.986 176.300 -0.032 0.000 1.137 98 D CA 1.132 55.144 54.000 0.020 0.000 0.677 98 D CB -1.042 39.802 40.800 0.073 0.000 1.049 98 D HN -0.615 7.572 8.370 -0.018 0.172 0.427 99 L N -0.967 120.192 121.223 -0.106 0.000 2.325 99 L HA 0.065 nan 4.340 nan 0.000 0.284 99 L C -0.450 176.339 176.870 -0.134 0.000 1.089 99 L CA -0.108 54.587 54.840 -0.241 0.000 0.836 99 L CB -0.770 41.157 42.059 -0.220 0.000 1.184 99 L HN -0.713 7.468 8.230 -0.082 0.000 0.444 100 F N 0.521 120.451 119.950 -0.032 0.000 2.653 100 F HA 0.372 nan 4.527 nan 0.000 0.288 100 F C -1.269 174.535 175.800 0.007 0.000 1.121 100 F CA -1.701 56.300 58.000 0.002 0.000 1.384 100 F CB 0.942 39.953 39.000 0.017 0.000 1.115 100 F HN -0.525 7.137 8.300 -1.064 0.000 0.599 101 A N -0.639 122.135 122.820 -0.078 0.000 2.305 101 A HA 0.337 nan 4.320 nan 0.000 0.322 101 A C -2.470 175.050 177.584 -0.108 0.000 1.187 101 A CA -1.524 50.528 52.037 0.025 0.000 0.825 101 A CB 1.059 20.069 19.000 0.016 0.000 1.164 101 A HN -0.348 7.395 8.150 -0.678 0.000 0.498 102 N N 1.706 120.375 118.700 -0.051 0.000 2.442 102 N HA 0.415 nan 4.740 nan 0.000 0.274 102 N C -1.950 173.504 175.510 -0.094 0.000 1.002 102 N CA -0.970 52.025 53.050 -0.091 0.000 0.910 102 N CB 2.643 41.107 38.487 -0.039 0.000 1.244 102 N HN 0.303 8.589 8.380 0.010 0.100 0.492 103 L N 6.041 127.175 121.223 -0.148 0.000 2.272 103 L HA 0.496 nan 4.340 nan 0.000 0.289 103 L C -1.578 175.245 176.870 -0.079 0.000 1.032 103 L CA -0.304 54.460 54.840 -0.126 0.000 0.810 103 L CB 0.611 42.544 42.059 -0.210 0.000 1.205 103 L HN 0.629 8.628 8.230 -0.201 0.110 0.422 104 R N 3.207 123.680 120.500 -0.045 0.000 2.472 104 R HA 0.526 nan 4.340 nan 0.000 0.294 104 R C -2.581 173.712 176.300 -0.012 0.000 1.243 104 R CA -2.922 53.162 56.100 -0.025 0.000 1.023 104 R CB 1.874 32.158 30.300 -0.026 0.000 1.157 104 R HN 0.689 8.932 8.270 -0.044 0.000 0.530 105 P HA 0.548 nan 4.420 nan 0.000 0.281 105 P C -1.801 175.488 177.300 -0.019 0.000 1.249 105 P CA -0.904 62.203 63.100 0.010 0.000 0.810 105 P CB 1.082 32.810 31.700 0.047 0.000 1.008 106 A N 1.493 124.291 122.820 -0.036 0.000 2.375 106 A HA 0.326 nan 4.320 nan 0.000 0.295 106 A C -2.652 174.869 177.584 -0.104 0.000 1.066 106 A CA -0.609 51.385 52.037 -0.071 0.000 0.722 106 A CB 2.777 21.748 19.000 -0.048 0.000 1.206 106 A HN 0.798 8.935 8.150 -0.022 0.000 0.435 107 K N 2.810 123.082 120.400 -0.214 0.000 2.513 107 K HA 0.489 nan 4.320 nan 0.000 0.251 107 K C -1.406 174.941 176.600 -0.422 0.000 0.939 107 K CA -1.034 55.085 56.287 -0.280 0.000 0.793 107 K CB 3.887 36.192 32.500 -0.325 0.000 1.241 107 K HN -0.095 7.995 8.250 -0.265 0.000 0.431 108 V N 6.993 126.771 119.914 -0.227 0.000 2.322 108 V HA 0.116 nan 4.120 nan 0.000 0.258 108 V C -0.633 175.426 176.094 -0.057 0.000 1.074 108 V CA -0.586 61.622 62.300 -0.153 0.000 0.909 108 V CB -1.113 30.680 31.823 -0.049 0.000 1.090 108 V HN 0.321 8.324 8.190 -0.134 0.106 0.486 109 F N 8.366 128.332 119.950 0.027 0.000 2.608 109 F HA -0.016 nan 4.527 nan 0.000 0.380 109 F C -1.197 174.613 175.800 0.018 0.000 1.083 109 F CA -3.082 54.933 58.000 0.024 0.000 1.266 109 F CB -0.782 38.236 39.000 0.029 0.000 1.076 109 F HN -0.510 7.595 8.300 -0.324 0.000 0.574 110 P HA -0.316 nan 4.420 nan 0.000 0.260 110 P C -0.553 176.805 177.300 0.097 0.000 1.172 110 P CA 1.498 64.669 63.100 0.117 0.000 0.760 110 P CB -0.541 31.210 31.700 0.086 0.000 0.773 111 G N 1.280 110.123 108.800 0.072 0.000 2.217 111 G HA2 -0.428 nan 3.960 nan 0.000 0.246 111 G HA3 -0.428 nan 3.960 nan 0.000 0.246 111 G C -0.173 174.767 174.900 0.067 0.000 0.990 111 G CA 0.578 45.712 45.100 0.058 0.000 0.627 111 G HN -0.034 8.636 8.290 0.065 -0.341 0.522 112 L N -0.924 120.355 121.223 0.093 0.000 2.728 112 L HA 0.165 nan 4.340 nan 0.000 0.238 112 L C 0.859 177.765 176.870 0.060 0.000 1.143 112 L CA -0.512 54.381 54.840 0.088 0.000 0.937 112 L CB -0.237 41.906 42.059 0.140 0.000 1.225 112 L HN 0.033 8.153 8.230 0.115 0.179 0.507 113 E N 0.620 120.849 120.200 0.049 0.000 2.187 113 E HA -0.468 nan 4.350 nan 0.000 0.199 113 E C 1.914 178.528 176.600 0.024 0.000 1.004 113 E CA 4.000 60.419 56.400 0.031 0.000 0.813 113 E CB -1.127 28.590 29.700 0.028 0.000 0.736 113 E HN 0.439 8.765 8.360 0.056 0.067 0.468 114 R N -1.581 118.935 120.500 0.026 0.000 2.170 114 R HA -0.268 nan 4.340 nan 0.000 0.242 114 R C 1.238 177.548 176.300 0.017 0.000 1.145 114 R CA 2.290 58.402 56.100 0.020 0.000 0.984 114 R CB -0.997 29.316 30.300 0.021 0.000 0.869 114 R HN 0.020 8.280 8.270 0.031 0.028 0.455 115 L N -1.750 119.485 121.223 0.019 0.000 2.179 115 L HA -0.099 nan 4.340 nan 0.000 0.208 115 L C 1.139 178.013 176.870 0.008 0.000 1.096 115 L CA 0.776 55.624 54.840 0.014 0.000 0.779 115 L CB 0.105 42.175 42.059 0.018 0.000 0.922 115 L HN -0.194 8.008 8.230 0.025 0.044 0.443 116 S N 0.379 116.082 115.700 0.006 0.000 2.563 116 S HA -0.051 nan 4.470 nan 0.000 0.284 116 S C -0.914 173.687 174.600 0.003 0.000 1.331 116 S CA -0.679 57.521 58.200 0.001 0.000 1.047 116 S CB 0.610 63.810 63.200 0.001 0.000 0.859 116 S HN -0.540 7.673 8.310 0.010 0.103 0.514 117 P HA 0.027 nan 4.420 nan 0.000 0.236 117 P C -0.954 176.348 177.300 0.004 0.000 1.177 117 P CA 0.483 63.584 63.100 0.002 0.000 0.773 117 P CB 0.359 32.059 31.700 -0.000 0.000 0.878 118 L N -0.415 120.811 121.223 0.005 0.000 2.439 118 L HA 0.102 nan 4.340 nan 0.000 0.261 118 L C 0.267 177.143 176.870 0.010 0.000 1.153 118 L CA -0.557 54.288 54.840 0.009 0.000 0.808 118 L CB 0.636 42.702 42.059 0.011 0.000 1.126 118 L HN -0.395 7.783 8.230 0.004 0.054 0.460 119 K N 1.329 121.736 120.400 0.011 0.000 2.355 119 K HA -0.104 nan 4.320 nan 0.000 0.270 119 K C 0.828 177.435 176.600 0.012 0.000 1.003 119 K CA 0.597 56.891 56.287 0.011 0.000 0.957 119 K CB 0.643 33.150 32.500 0.011 0.000 0.939 119 K HN 0.052 8.309 8.250 0.011 0.000 0.482 120 E N 3.720 123.927 120.200 0.012 0.000 2.114 120 E HA -0.445 nan 4.350 nan 0.000 0.199 120 E C 2.039 178.648 176.600 0.014 0.000 1.008 120 E CA 3.322 59.730 56.400 0.014 0.000 0.810 120 E CB -0.226 29.482 29.700 0.014 0.000 0.739 120 E HN 0.621 8.988 8.360 0.011 0.000 0.456 121 E N -2.738 117.469 120.200 0.012 0.000 2.204 121 E HA -0.214 nan 4.350 nan 0.000 0.195 121 E C 1.439 178.047 176.600 0.012 0.000 0.990 121 E CA 2.256 58.663 56.400 0.011 0.000 0.821 121 E CB -0.599 29.107 29.700 0.009 0.000 0.750 121 E HN 0.368 8.710 8.360 0.012 0.026 0.477 122 I N -3.015 117.564 120.570 0.015 0.000 4.035 122 I HA 0.105 nan 4.170 nan 0.000 0.321 122 I C -0.486 175.644 176.117 0.021 0.000 1.289 122 I CA -0.399 60.912 61.300 0.019 0.000 1.236 122 I CB 0.797 38.810 38.000 0.022 0.000 1.076 122 I HN -0.240 7.824 8.210 0.014 0.154 0.418 123 A N -0.438 122.392 122.820 0.017 0.000 2.178 123 A HA -0.036 nan 4.320 nan 0.000 0.211 123 A C -0.199 177.393 177.584 0.014 0.000 1.157 123 A CA 0.381 52.426 52.037 0.014 0.000 0.780 123 A CB 0.085 19.091 19.000 0.010 0.000 0.828 123 A HN -0.239 7.920 8.150 0.015 0.000 0.476 124 R N -0.537 119.973 120.500 0.016 0.000 2.491 124 R HA -0.187 nan 4.340 nan 0.000 0.283 124 R C 0.222 176.533 176.300 0.018 0.000 1.072 124 R CA 1.378 57.489 56.100 0.019 0.000 1.048 124 R CB 0.184 30.495 30.300 0.019 0.000 0.983 124 R HN -0.837 7.392 8.270 0.016 0.051 0.450 125 G N 1.757 110.571 108.800 0.023 0.000 2.176 125 G HA2 -0.285 nan 3.960 nan 0.000 0.253 125 G HA3 -0.285 nan 3.960 nan 0.000 0.253 125 G C -0.602 174.311 174.900 0.021 0.000 0.979 125 G CA -0.270 44.844 45.100 0.023 0.000 0.641 125 G HN 0.191 8.498 8.290 0.029 0.000 0.530 126 V N 1.864 121.787 119.914 0.015 0.000 2.485 126 V HA -0.189 nan 4.120 nan 0.000 0.287 126 V C -1.164 174.929 176.094 -0.003 0.000 1.022 126 V CA 1.261 63.569 62.300 0.013 0.000 1.067 126 V CB -0.350 31.474 31.823 0.001 0.000 0.967 126 V HN -0.870 7.263 8.190 0.011 0.063 0.479 127 D N 7.646 128.059 120.400 0.020 0.000 3.285 127 D HA 0.081 nan 4.640 nan 0.000 0.273 127 D C -2.116 174.209 176.300 0.042 0.000 1.295 127 D CA 0.273 54.284 54.000 0.018 0.000 0.762 127 D CB 1.626 42.448 40.800 0.037 0.000 1.379 127 D HN 0.273 8.669 8.370 0.043 0.000 0.612 128 V N 2.650 122.586 119.914 0.038 0.000 2.427 128 V HA 0.812 nan 4.120 nan 0.000 0.286 128 V C -2.754 173.352 176.094 0.021 0.000 1.034 128 V CA -1.843 60.487 62.300 0.051 0.000 0.893 128 V CB 2.777 34.639 31.823 0.065 0.000 0.982 128 V HN 0.063 8.262 8.190 0.016 0.000 0.452 129 L N 9.807 131.042 121.223 0.021 0.000 2.305 129 L HA 0.789 nan 4.340 nan 0.000 0.284 129 L C -2.334 174.524 176.870 -0.020 0.000 1.013 129 L CA -1.506 53.340 54.840 0.010 0.000 0.819 129 L CB 2.754 44.834 42.059 0.035 0.000 1.227 129 L HN 0.838 9.087 8.230 0.031 0.000 0.417 130 I N 8.066 128.618 120.570 -0.030 0.000 2.336 130 I HA 0.493 nan 4.170 nan 0.000 0.292 130 I C -1.360 174.732 176.117 -0.041 0.000 0.991 130 I CA -2.319 58.954 61.300 -0.044 0.000 1.227 130 I CB 0.213 38.187 38.000 -0.044 0.000 1.366 130 I HN 0.288 8.380 8.210 -0.024 0.104 0.466 131 V N 8.537 128.428 119.914 -0.040 0.000 2.357 131 V HA 0.480 nan 4.120 nan 0.000 0.284 131 V C -2.103 174.002 176.094 0.018 0.000 1.018 131 V CA -1.460 60.824 62.300 -0.026 0.000 0.841 131 V CB 0.365 32.165 31.823 -0.039 0.000 0.991 131 V HN 1.091 9.145 8.190 -0.046 0.107 0.437 132 R N 7.002 127.520 120.500 0.030 0.000 2.562 132 R HA 0.614 nan 4.340 nan 0.000 0.298 132 R C -1.625 174.749 176.300 0.122 0.000 0.961 132 R CA -1.849 54.291 56.100 0.066 0.000 0.881 132 R CB 3.686 34.011 30.300 0.042 0.000 1.159 132 R HN 0.816 8.984 8.270 0.008 0.107 0.450 133 E N 5.499 125.806 120.200 0.179 0.000 2.316 133 E HA 0.017 nan 4.350 nan 0.000 0.275 133 E C -0.637 176.110 176.600 0.245 0.000 1.029 133 E CA 0.553 57.103 56.400 0.250 0.000 0.871 133 E CB 0.741 30.631 29.700 0.317 0.000 1.022 133 E HN -0.278 8.179 8.360 0.163 0.000 0.418 134 L N 3.935 125.318 121.223 0.267 0.000 2.575 134 L HA 0.300 nan 4.340 nan 0.000 0.228 134 L C 1.122 178.215 176.870 0.370 0.000 1.075 134 L CA 0.790 55.797 54.840 0.279 0.000 0.867 134 L CB 1.059 43.231 42.059 0.188 0.000 1.097 134 L HN 0.653 8.962 8.230 0.289 0.094 0.485 135 T N -5.678 109.062 114.554 0.311 0.000 3.009 135 T HA 0.067 nan 4.350 nan 0.000 0.258 135 T C 0.730 175.638 174.700 0.346 0.000 1.063 135 T CA 0.721 62.943 62.100 0.205 0.000 1.139 135 T CB 0.543 69.479 68.868 0.113 0.000 0.890 135 T HN -0.630 7.935 8.240 0.306 -0.141 0.471 136 G N 1.562 110.611 108.800 0.415 0.000 2.641 136 G HA2 0.326 nan 3.960 nan 0.000 0.239 136 G HA3 0.326 nan 3.960 nan 0.000 0.239 136 G C -1.041 173.908 174.900 0.081 0.000 1.402 136 G CA -1.586 43.703 45.100 0.316 0.000 1.046 136 G HN -0.546 8.512 8.290 0.426 -0.513 0.565 137 G N -1.737 106.702 108.800 -0.601 0.000 2.756 137 G HA2 -0.340 nan 3.960 nan 0.000 0.678 137 G HA3 -0.340 nan 3.960 nan 0.000 0.678 137 G C 0.204 174.836 174.900 -0.447 0.000 1.349 137 G CA -0.546 44.148 45.100 -0.677 0.000 0.847 137 G HN -0.608 7.096 8.290 -0.977 0.000 0.548 138 I N 0.535 120.827 120.570 -0.464 0.000 2.800 138 I HA -0.375 nan 4.170 nan 0.000 0.266 138 I C -0.096 175.891 176.117 -0.216 0.000 1.249 138 I CA 1.974 63.085 61.300 -0.314 0.000 1.458 138 I CB 0.013 37.833 38.000 -0.300 0.000 1.093 138 I HN -0.173 7.896 8.210 -0.537 -0.181 0.466 139 Y N -3.777 116.215 120.300 -0.513 0.000 2.439 139 Y HA -0.209 nan 4.550 nan 0.000 0.292 139 Y C 0.991 176.250 175.900 -1.069 0.000 1.130 139 Y CA 0.273 57.859 58.100 -0.857 0.000 1.254 139 Y CB -0.052 37.699 38.460 -1.182 0.000 1.000 139 Y HN -0.292 7.622 8.280 -0.469 0.085 0.554 140 F N -4.440 115.543 119.950 0.055 0.000 2.856 140 F HA 0.213 nan 4.527 nan 0.000 0.338 140 F C 0.827 176.606 175.800 -0.034 0.000 1.100 140 F CA -0.362 57.642 58.000 0.006 0.000 1.150 140 F CB 1.397 40.407 39.000 0.016 0.000 1.101 140 F HN -0.259 7.859 8.300 -0.248 0.033 0.548 141 G N 0.811 109.621 108.800 0.017 0.000 2.491 141 G HA2 -0.189 nan 3.960 nan 0.000 0.238 141 G HA3 -0.189 nan 3.960 nan 0.000 0.238 141 G C -1.450 173.450 174.900 0.000 0.000 1.277 141 G CA 0.149 45.237 45.100 -0.020 0.000 0.851 141 G HN -0.596 7.652 8.290 -0.070 0.000 0.573 142 E N 0.804 121.013 120.200 0.014 0.000 2.340 142 E HA 0.310 nan 4.350 nan 0.000 0.273 142 E C -1.773 174.853 176.600 0.043 0.000 0.891 142 E CA -3.349 53.074 56.400 0.037 0.000 0.757 142 E CB 3.051 32.776 29.700 0.043 0.000 1.231 142 E HN -0.036 8.328 8.360 0.007 0.000 0.439 143 P HA 0.003 nan 4.420 nan 0.000 0.267 143 P C -2.116 175.304 177.300 0.199 0.000 1.209 143 P CA 0.184 63.383 63.100 0.164 0.000 0.763 143 P CB 0.207 32.028 31.700 0.201 0.000 0.816 144 R N 1.542 122.095 120.500 0.089 0.000 2.750 144 R HA 0.813 nan 4.340 nan 0.000 0.281 144 R C -1.167 174.870 176.300 -0.439 0.000 0.972 144 R CA -1.568 54.440 56.100 -0.154 0.000 0.912 144 R CB 3.772 33.992 30.300 -0.133 0.000 1.187 144 R HN -0.055 8.268 8.270 0.089 0.000 0.464 145 G N 0.018 108.129 108.800 -1.148 0.000 2.322 145 G HA2 0.076 nan 3.960 nan 0.000 0.295 145 G HA3 0.076 nan 3.960 nan 0.000 0.295 145 G C -3.521 170.237 174.900 -1.905 0.000 1.369 145 G CA 0.422 44.660 45.100 -1.437 0.000 0.821 145 G HN 0.550 8.170 8.290 -1.116 0.000 0.536 146 M N -0.759 118.060 119.600 -1.302 0.000 2.465 146 M HA 0.754 nan 4.480 nan 0.000 0.284 146 M C -2.091 174.111 176.300 -0.164 0.000 1.212 146 M CA -1.196 53.697 55.300 -0.678 0.000 0.910 146 M CB 3.303 35.697 32.600 -0.342 0.000 1.725 146 M HN -0.077 7.702 8.290 -0.852 0.000 0.477 147 S N 4.017 119.803 115.700 0.143 0.000 3.516 147 S HA 0.376 nan 4.470 nan 0.000 0.288 147 S C -0.455 174.211 174.600 0.110 0.000 1.051 147 S CA -0.158 58.172 58.200 0.217 0.000 1.109 147 S CB 2.018 65.430 63.200 0.352 0.000 1.338 147 S HN 0.783 9.180 8.310 0.144 0.000 0.743 148 E N 0.276 120.536 120.200 0.100 0.000 2.413 148 E HA 0.114 nan 4.350 nan 0.000 0.203 148 E C -0.913 175.722 176.600 0.058 0.000 0.957 148 E CA 0.137 56.573 56.400 0.059 0.000 0.950 148 E CB 0.414 30.140 29.700 0.044 0.000 0.957 148 E HN 0.450 8.879 8.360 0.115 0.000 0.497 149 A N -1.085 121.783 122.820 0.079 0.000 2.287 149 A HA 0.211 nan 4.320 nan 0.000 0.214 149 A C -0.711 176.925 177.584 0.087 0.000 1.228 149 A CA 0.629 52.705 52.037 0.064 0.000 0.939 149 A CB 1.386 20.411 19.000 0.043 0.000 0.992 149 A HN -0.392 7.821 8.150 0.105 0.000 0.502 150 E N -2.968 117.325 120.200 0.155 0.000 2.423 150 E HA 0.275 nan 4.350 nan 0.000 0.280 150 E C -2.667 174.144 176.600 0.352 0.000 1.030 150 E CA -1.156 55.370 56.400 0.210 0.000 0.812 150 E CB 2.690 32.499 29.700 0.182 0.000 1.313 150 E HN 0.003 8.476 8.360 0.189 0.000 0.456 151 A N -0.644 122.363 122.820 0.313 0.000 2.435 151 A HA 0.806 nan 4.320 nan 0.000 0.304 151 A C -1.810 175.969 177.584 0.325 0.000 1.064 151 A CA -0.723 51.407 52.037 0.155 0.000 0.727 151 A CB 2.404 21.383 19.000 -0.034 0.000 1.284 151 A HN 0.270 8.568 8.150 0.247 0.000 0.415 152 W N 0.051 121.339 121.300 -0.021 0.000 3.217 152 W HA 0.324 nan 4.660 nan 0.000 0.323 152 W C -2.813 173.688 176.519 -0.030 0.000 1.216 152 W CA -0.859 56.471 57.345 -0.025 0.000 1.194 152 W CB 1.857 31.303 29.460 -0.023 0.000 1.397 152 W HN 0.914 8.575 8.180 -0.685 0.107 0.537 153 N N -0.469 118.275 118.700 0.072 0.000 2.396 153 N HA 0.338 nan 4.740 nan 0.000 0.275 153 N C -1.449 174.075 175.510 0.022 0.000 1.218 153 N CA -0.231 52.807 53.050 -0.020 0.000 0.812 153 N CB 4.252 42.695 38.487 -0.073 0.000 1.592 153 N HN 0.077 8.542 8.380 0.142 0.000 0.480 154 T N 2.820 117.367 114.554 -0.011 0.000 2.864 154 T HA 0.182 nan 4.350 nan 0.000 0.310 154 T C -1.569 173.073 174.700 -0.096 0.000 1.040 154 T CA -0.317 61.768 62.100 -0.026 0.000 0.977 154 T CB 0.901 69.773 68.868 0.007 0.000 0.976 154 T HN 0.257 8.478 8.240 -0.031 0.000 0.459 155 E N 6.277 126.403 120.200 -0.124 0.000 2.265 155 E HA -0.144 nan 4.350 nan 0.000 0.272 155 E C -1.264 175.222 176.600 -0.190 0.000 1.067 155 E CA 0.308 56.583 56.400 -0.208 0.000 0.900 155 E CB 0.647 30.227 29.700 -0.199 0.000 1.017 155 E HN 0.306 8.611 8.360 -0.091 0.000 0.431 156 R N 5.036 125.367 120.500 -0.281 0.000 2.673 156 R HA 0.334 nan 4.340 nan 0.000 0.281 156 R C -2.055 174.049 176.300 -0.327 0.000 0.991 156 R CA -0.566 55.410 56.100 -0.207 0.000 0.896 156 R CB 3.096 33.321 30.300 -0.124 0.000 1.201 156 R HN 0.075 8.112 8.270 -0.388 0.000 0.457 157 Y N 0.085 120.395 120.300 0.015 0.000 2.588 157 Y HA 0.296 nan 4.550 nan 0.000 0.343 157 Y C -1.299 174.623 175.900 0.037 0.000 1.065 157 Y CA -1.164 57.005 58.100 0.114 0.000 1.038 157 Y CB 3.176 41.822 38.460 0.310 0.000 1.297 157 Y HN 0.083 8.363 8.280 0.001 0.000 0.467 158 S N -0.044 115.906 115.700 0.417 0.000 2.569 158 S HA 0.438 nan 4.470 nan 0.000 0.280 158 S C -0.427 174.414 174.600 0.401 0.000 1.111 158 S CA -1.539 56.832 58.200 0.285 0.000 0.887 158 S CB 3.503 66.792 63.200 0.149 0.000 1.095 158 S HN 0.054 8.689 8.310 0.543 0.000 0.476 159 K N 2.560 123.230 120.400 0.450 0.000 2.059 159 K HA -0.241 nan 4.320 nan 0.000 0.212 159 K C -0.460 176.157 176.600 0.028 0.000 1.050 159 K CA 4.504 60.911 56.287 0.200 0.000 0.927 159 K CB -1.580 31.017 32.500 0.161 0.000 0.714 159 K HN 0.646 9.193 8.250 0.495 0.000 0.447 160 P HA -0.224 nan 4.420 nan 0.000 0.215 160 P C 1.723 178.967 177.300 -0.094 0.000 1.157 160 P CA 3.095 66.174 63.100 -0.034 0.000 0.868 160 P CB -0.427 31.266 31.700 -0.012 0.000 0.788 161 E N -2.208 117.972 120.200 -0.032 0.000 2.106 161 E HA -0.281 nan 4.350 nan 0.000 0.192 161 E C 2.665 179.159 176.600 -0.176 0.000 0.984 161 E CA 2.948 59.316 56.400 -0.054 0.000 0.806 161 E CB -0.192 29.607 29.700 0.166 0.000 0.750 161 E HN -0.553 7.838 8.360 0.052 0.000 0.458 162 V N -0.346 119.422 119.914 -0.243 0.000 2.488 162 V HA -0.291 nan 4.120 nan 0.000 0.246 162 V C 1.978 177.784 176.094 -0.481 0.000 1.046 162 V CA 4.040 65.993 62.300 -0.579 0.000 1.053 162 V CB -0.850 30.503 31.823 -0.784 0.000 0.679 162 V HN -0.233 7.890 8.190 -0.112 0.000 0.458 163 E N -0.740 119.273 120.200 -0.312 0.000 2.110 163 E HA -0.370 nan 4.350 nan 0.000 0.193 163 E C 2.577 179.072 176.600 -0.176 0.000 0.988 163 E CA 3.508 59.775 56.400 -0.221 0.000 0.804 163 E CB -0.263 29.346 29.700 -0.151 0.000 0.745 163 E HN 0.146 8.356 8.360 -0.251 0.000 0.458 164 R N -3.222 117.133 120.500 -0.242 0.000 2.090 164 R HA -0.130 nan 4.340 nan 0.000 0.228 164 R C 2.169 178.370 176.300 -0.164 0.000 1.110 164 R CA 2.789 58.723 56.100 -0.277 0.000 0.973 164 R CB -0.497 29.441 30.300 -0.603 0.000 0.869 164 R HN -0.445 7.660 8.270 -0.275 0.000 0.440 165 V N -0.243 119.562 119.914 -0.182 0.000 2.453 165 V HA -0.184 nan 4.120 nan 0.000 0.247 165 V C 1.222 177.314 176.094 -0.002 0.000 1.048 165 V CA 2.611 64.937 62.300 0.043 0.000 1.049 165 V CB -0.694 31.172 31.823 0.070 0.000 0.672 165 V HN -0.661 7.360 8.190 -0.281 0.000 0.457 166 A N -0.798 121.954 122.820 -0.113 0.000 1.933 166 A HA -0.337 nan 4.320 nan 0.000 0.218 166 A C 1.935 179.545 177.584 0.042 0.000 1.175 166 A CA 3.234 55.210 52.037 -0.102 0.000 0.628 166 A CB -0.724 18.195 19.000 -0.135 0.000 0.814 166 A HN -0.132 7.898 8.150 -0.201 0.000 0.444 167 R N -2.786 117.761 120.500 0.078 0.000 2.092 167 R HA -0.300 nan 4.340 nan 0.000 0.231 167 R C 2.002 178.356 176.300 0.091 0.000 1.119 167 R CA 3.442 59.617 56.100 0.124 0.000 0.970 167 R CB -0.133 30.259 30.300 0.152 0.000 0.864 167 R HN -0.483 7.793 8.270 0.028 0.011 0.440 168 V N -4.200 115.771 119.914 0.096 0.000 2.515 168 V HA -0.103 nan 4.120 nan 0.000 0.250 168 V C 1.330 177.424 176.094 0.000 0.000 1.058 168 V CA 2.605 64.949 62.300 0.074 0.000 1.064 168 V CB -1.108 30.763 31.823 0.080 0.000 0.675 168 V HN -0.675 7.586 8.190 0.119 0.000 0.461 169 A N 1.157 123.933 122.820 -0.074 0.000 1.873 169 A HA -0.239 nan 4.320 nan 0.000 0.215 169 A C 1.630 179.064 177.584 -0.251 0.000 1.186 169 A CA 3.010 54.933 52.037 -0.190 0.000 0.616 169 A CB -0.573 18.240 19.000 -0.312 0.000 0.823 169 A HN -0.493 7.520 8.150 -0.057 0.104 0.442 170 F N -1.761 118.030 119.950 -0.266 0.000 2.102 170 F HA -0.412 nan 4.527 nan 0.000 0.298 170 F C 2.297 177.926 175.800 -0.285 0.000 1.105 170 F CA 4.355 62.084 58.000 -0.453 0.000 1.239 170 F CB -0.397 37.938 39.000 -1.107 0.000 0.991 170 F HN -0.200 7.955 8.300 -0.241 0.000 0.474 171 E N -2.082 118.131 120.200 0.022 0.000 2.085 171 E HA -0.460 nan 4.350 nan 0.000 0.194 171 E C 2.475 179.156 176.600 0.135 0.000 0.994 171 E CA 3.022 59.516 56.400 0.156 0.000 0.801 171 E CB -0.645 29.164 29.700 0.181 0.000 0.743 171 E HN 0.111 8.470 8.360 -0.002 0.000 0.453 172 A N -1.120 121.766 122.820 0.109 0.000 1.883 172 A HA -0.270 nan 4.320 nan 0.000 0.217 172 A C 2.121 179.764 177.584 0.098 0.000 1.186 172 A CA 2.793 54.924 52.037 0.157 0.000 0.624 172 A CB -0.790 18.288 19.000 0.130 0.000 0.822 172 A HN -0.239 7.877 8.150 0.066 0.073 0.444 173 A N -1.809 121.034 122.820 0.037 0.000 1.892 173 A HA -0.402 nan 4.320 nan 0.000 0.218 173 A C 2.267 179.897 177.584 0.076 0.000 1.188 173 A CA 2.930 54.986 52.037 0.032 0.000 0.631 173 A CB -0.890 18.102 19.000 -0.013 0.000 0.822 173 A HN 0.046 8.191 8.150 -0.008 0.000 0.447 174 R N -3.086 117.479 120.500 0.108 0.000 2.103 174 R HA -0.383 nan 4.340 nan 0.000 0.242 174 R C 2.718 179.067 176.300 0.082 0.000 1.142 174 R CA 3.332 59.502 56.100 0.116 0.000 0.960 174 R CB -0.241 30.151 30.300 0.154 0.000 0.858 174 R HN -0.353 7.988 8.270 0.118 0.000 0.439 175 K N -3.401 117.042 120.400 0.071 0.000 2.365 175 K HA -0.229 nan 4.320 nan 0.000 0.199 175 K C 1.005 177.626 176.600 0.034 0.000 1.045 175 K CA 1.792 58.100 56.287 0.036 0.000 0.962 175 K CB -0.145 32.353 32.500 -0.003 0.000 0.759 175 K HN -0.395 7.807 8.250 0.085 0.099 0.469 176 R N -1.590 118.941 120.500 0.051 0.000 2.893 176 R HA 0.147 nan 4.340 nan 0.000 0.159 176 R C 0.354 176.686 176.300 0.055 0.000 1.366 176 R CA -1.004 55.127 56.100 0.051 0.000 0.929 176 R CB 0.990 31.325 30.300 0.058 0.000 1.796 176 R HN -0.283 7.821 8.270 0.061 0.203 0.464 177 R N -0.675 119.860 120.500 0.059 0.000 2.346 177 R HA -0.087 nan 4.340 nan 0.000 0.225 177 R C 0.539 176.889 176.300 0.083 0.000 0.987 177 R CA 0.043 56.181 56.100 0.063 0.000 1.106 177 R CB -0.781 29.555 30.300 0.060 0.000 1.090 177 R HN -0.141 8.516 8.270 0.060 -0.352 0.502 178 K N -5.280 115.172 120.400 0.086 0.000 3.193 178 K HA -0.418 nan 4.320 nan 0.000 0.294 178 K C -1.956 174.734 176.600 0.151 0.000 1.185 178 K CA 1.419 57.771 56.287 0.109 0.000 0.866 178 K CB -1.574 30.988 32.500 0.103 0.000 1.227 178 K HN -0.174 8.025 8.250 0.075 0.096 0.467 179 H N -2.417 116.667 119.070 0.024 0.000 2.646 179 H HA 0.572 nan 4.556 nan 0.000 0.328 179 H C -2.192 173.128 175.328 -0.013 0.000 0.998 179 H CA -1.190 54.864 56.048 0.011 0.000 1.225 179 H CB 1.854 31.614 29.762 -0.004 0.000 1.457 179 H HN -0.840 7.625 8.280 0.140 -0.101 0.505 180 V N 7.676 127.269 119.914 -0.535 0.000 2.612 180 V HA 0.625 nan 4.120 nan 0.000 0.301 180 V C -1.630 174.062 176.094 -0.670 0.000 1.046 180 V CA -0.905 61.054 62.300 -0.567 0.000 0.946 180 V CB 2.627 34.089 31.823 -0.600 0.000 1.003 180 V HN 0.859 8.893 8.190 -0.260 0.000 0.459 181 V N 5.637 125.293 119.914 -0.429 0.000 2.524 181 V HA 0.427 nan 4.120 nan 0.000 0.297 181 V C -1.855 174.123 176.094 -0.193 0.000 1.035 181 V CA -1.561 60.583 62.300 -0.259 0.000 0.867 181 V CB 3.103 34.882 31.823 -0.074 0.000 1.004 181 V HN 0.705 8.679 8.190 -0.360 0.000 0.426 182 S N 6.547 122.142 115.700 -0.175 0.000 2.554 182 S HA 0.636 nan 4.470 nan 0.000 0.278 182 S C -1.445 173.198 174.600 0.072 0.000 1.242 182 S CA -1.123 57.089 58.200 0.021 0.000 1.051 182 S CB 1.489 64.766 63.200 0.128 0.000 0.986 182 S HN -0.195 7.947 8.310 -0.279 0.000 0.502 183 V N 4.612 124.559 119.914 0.055 0.000 2.495 183 V HA 0.731 nan 4.120 nan 0.000 0.298 183 V C -1.398 174.652 176.094 -0.074 0.000 1.031 183 V CA -1.096 61.189 62.300 -0.025 0.000 0.871 183 V CB 2.069 33.823 31.823 -0.114 0.000 0.988 183 V HN 0.176 8.409 8.190 0.073 0.000 0.432 184 D N 6.858 127.271 120.400 0.022 0.000 2.692 184 D HA 0.282 nan 4.640 nan 0.000 0.303 184 D C -2.305 174.085 176.300 0.149 0.000 1.278 184 D CA -0.338 53.698 54.000 0.061 0.000 0.852 184 D CB 3.231 44.101 40.800 0.117 0.000 1.375 184 D HN 0.707 9.125 8.370 0.081 0.000 0.453 185 K N -0.643 119.861 120.400 0.172 0.000 3.205 185 K HA 0.329 nan 4.320 nan 0.000 0.202 185 K C -0.026 176.581 176.600 0.011 0.000 1.160 185 K CA -2.161 54.153 56.287 0.044 0.000 0.995 185 K CB -0.983 31.569 32.500 0.087 0.000 1.041 185 K HN 0.146 8.525 8.250 0.214 0.000 0.507 186 A N 0.467 123.351 122.820 0.106 0.000 2.019 186 A HA -0.245 nan 4.320 nan 0.000 0.219 186 A C 0.157 177.734 177.584 -0.011 0.000 1.164 186 A CA 2.739 54.849 52.037 0.122 0.000 0.644 186 A CB -0.516 18.636 19.000 0.254 0.000 0.805 186 A HN -0.315 8.175 8.150 0.265 -0.181 0.449 187 N N -4.538 113.990 118.700 -0.287 0.000 2.571 187 N HA -0.132 nan 4.740 nan 0.000 0.189 187 N C 0.028 175.435 175.510 -0.173 0.000 1.154 187 N CA 1.151 54.033 53.050 -0.279 0.000 0.907 187 N CB -0.055 38.091 38.487 -0.568 0.000 0.977 187 N HN -0.286 7.685 8.380 -0.636 0.027 0.449 188 V N -4.201 115.638 119.914 -0.123 0.000 3.110 188 V HA 0.141 nan 4.120 nan 0.000 0.233 188 V C -1.181 174.904 176.094 -0.016 0.000 1.550 188 V CA 0.912 63.173 62.300 -0.065 0.000 1.186 188 V CB 2.161 33.937 31.823 -0.078 0.000 1.052 188 V HN -0.695 7.337 8.190 -0.113 0.090 0.452 189 L N 0.308 121.534 121.223 0.005 0.000 2.312 189 L HA 0.298 nan 4.340 nan 0.000 0.281 189 L C 0.578 177.492 176.870 0.073 0.000 1.070 189 L CA -0.419 54.446 54.840 0.042 0.000 0.805 189 L CB 0.644 42.740 42.059 0.062 0.000 1.174 189 L HN -0.136 8.088 8.230 -0.010 0.000 0.434 190 E N 3.023 123.263 120.200 0.067 0.000 2.204 190 E HA -0.275 nan 4.350 nan 0.000 0.194 190 E C 1.799 178.489 176.600 0.150 0.000 0.989 190 E CA 3.190 59.643 56.400 0.088 0.000 0.824 190 E CB -0.357 29.372 29.700 0.048 0.000 0.756 190 E HN 0.616 9.003 8.360 0.044 0.000 0.477 191 V N -1.274 118.733 119.914 0.157 0.000 2.591 191 V HA -0.136 nan 4.120 nan 0.000 0.249 191 V C 2.126 178.446 176.094 0.376 0.000 1.053 191 V CA 3.439 65.899 62.300 0.266 0.000 1.068 191 V CB -0.850 31.102 31.823 0.215 0.000 0.689 191 V HN -0.018 8.204 8.190 0.110 0.034 0.462 192 G N -0.797 108.160 108.800 0.263 0.000 2.408 192 G HA2 -0.327 nan 3.960 nan 0.000 0.217 192 G HA3 -0.327 nan 3.960 nan 0.000 0.217 192 G C 0.902 175.977 174.900 0.293 0.000 1.150 192 G CA 2.096 47.356 45.100 0.268 0.000 0.776 192 G HN -0.546 7.756 8.290 0.191 0.102 0.542 193 E N 2.504 122.847 120.200 0.239 0.000 2.072 193 E HA -0.265 nan 4.350 nan 0.000 0.190 193 E C 1.386 178.117 176.600 0.217 0.000 0.982 193 E CA 2.229 58.744 56.400 0.192 0.000 0.803 193 E CB -0.046 29.742 29.700 0.147 0.000 0.755 193 E HN -0.648 7.839 8.360 0.212 0.000 0.453 194 F N 1.780 121.815 119.950 0.142 0.000 2.095 194 F HA -0.368 nan 4.527 nan 0.000 0.298 194 F C 1.248 177.137 175.800 0.147 0.000 1.104 194 F CA 3.442 61.518 58.000 0.127 0.000 1.232 194 F CB 0.161 39.245 39.000 0.139 0.000 0.987 194 F HN -0.713 7.837 8.300 0.417 0.000 0.475 195 W N -1.124 120.212 121.300 0.059 0.000 2.335 195 W HA -0.508 nan 4.660 nan 0.000 0.311 195 W C 1.500 177.971 176.519 -0.080 0.000 1.213 195 W CA 4.109 61.420 57.345 -0.057 0.000 1.274 195 W CB 0.010 29.503 29.460 0.055 0.000 1.148 195 W HN 0.525 8.944 8.180 0.581 0.109 0.498 196 R N -0.379 120.278 120.500 0.261 0.000 2.080 196 R HA -0.548 nan 4.340 nan 0.000 0.236 196 R C 1.822 178.070 176.300 -0.086 0.000 1.137 196 R CA 4.099 60.253 56.100 0.090 0.000 0.943 196 R CB -0.101 30.178 30.300 -0.034 0.000 0.846 196 R HN -0.295 8.184 8.270 0.348 0.000 0.431 197 K N -2.007 118.325 120.400 -0.113 0.000 2.032 197 K HA -0.290 nan 4.320 nan 0.000 0.209 197 K C 2.419 178.903 176.600 -0.193 0.000 1.048 197 K CA 3.154 59.361 56.287 -0.134 0.000 0.927 197 K CB -0.771 31.665 32.500 -0.108 0.000 0.712 197 K HN 0.021 8.233 8.250 -0.063 0.000 0.441 198 T N 2.736 117.073 114.554 -0.362 0.000 2.708 198 T HA -0.256 nan 4.350 nan 0.000 0.266 198 T C 2.084 176.615 174.700 -0.282 0.000 1.037 198 T CA 4.751 66.601 62.100 -0.417 0.000 1.146 198 T CB -0.372 68.082 68.868 -0.689 0.000 0.865 198 T HN -0.371 7.596 8.240 -0.456 0.000 0.435 199 V N 1.179 120.922 119.914 -0.283 0.000 2.626 199 V HA -0.367 nan 4.120 nan 0.000 0.252 199 V C 1.842 177.994 176.094 0.097 0.000 1.067 199 V CA 3.932 66.165 62.300 -0.112 0.000 1.081 199 V CB -1.136 30.614 31.823 -0.121 0.000 0.686 199 V HN 0.140 8.109 8.190 -0.369 0.000 0.468 200 E N -0.386 119.871 120.200 0.096 0.000 2.106 200 E HA -0.374 nan 4.350 nan 0.000 0.192 200 E C 2.202 178.823 176.600 0.035 0.000 0.984 200 E CA 3.452 59.936 56.400 0.140 0.000 0.806 200 E CB -0.235 29.523 29.700 0.096 0.000 0.750 200 E HN 0.003 8.243 8.360 0.019 0.132 0.458 201 E N -0.215 119.966 120.200 -0.031 0.000 2.006 201 E HA -0.284 nan 4.350 nan 0.000 0.192 201 E C 2.848 179.403 176.600 -0.075 0.000 0.993 201 E CA 2.827 59.194 56.400 -0.056 0.000 0.808 201 E CB 0.005 29.657 29.700 -0.079 0.000 0.764 201 E HN -0.627 7.586 8.360 -0.059 0.112 0.449 202 V N -0.582 119.283 119.914 -0.081 0.000 2.439 202 V HA -0.371 nan 4.120 nan 0.000 0.253 202 V C 2.547 178.450 176.094 -0.318 0.000 1.074 202 V CA 3.910 66.148 62.300 -0.102 0.000 1.076 202 V CB -1.268 30.541 31.823 -0.025 0.000 0.664 202 V HN -0.274 7.867 8.190 -0.082 0.000 0.461 203 G N -1.808 106.788 108.800 -0.339 0.000 2.422 203 G HA2 -0.311 nan 3.960 nan 0.000 0.218 203 G HA3 -0.311 nan 3.960 nan 0.000 0.218 203 G C 1.052 175.774 174.900 -0.296 0.000 1.146 203 G CA 1.802 46.537 45.100 -0.608 0.000 0.769 203 G HN 0.059 8.284 8.290 -0.084 0.014 0.547 204 R N 0.725 121.144 120.500 -0.135 0.000 2.303 204 R HA -0.255 nan 4.340 nan 0.000 0.225 204 R C 1.607 177.847 176.300 -0.100 0.000 1.114 204 R CA 1.773 57.824 56.100 -0.081 0.000 1.007 204 R CB -0.398 29.869 30.300 -0.054 0.000 0.861 204 R HN 0.077 8.171 8.270 -0.106 0.111 0.471 205 G N -1.993 106.735 108.800 -0.120 0.000 2.464 205 G HA2 -0.123 nan 3.960 nan 0.000 0.217 205 G HA3 -0.123 nan 3.960 nan 0.000 0.217 205 G C -0.407 174.277 174.900 -0.361 0.000 1.138 205 G CA 0.619 45.589 45.100 -0.216 0.000 0.793 205 G HN -0.302 7.728 8.290 -0.128 0.184 0.539 206 Y N -1.066 119.059 120.300 -0.292 0.000 2.919 206 Y HA 0.469 nan 4.550 nan 0.000 0.341 206 Y C -1.801 174.028 175.900 -0.119 0.000 1.045 206 Y CA -4.483 53.506 58.100 -0.184 0.000 1.218 206 Y CB -0.723 37.620 38.460 -0.196 0.000 1.137 206 Y HN -0.368 7.812 8.280 0.065 0.139 0.577 207 P HA -0.163 nan 4.420 nan 0.000 0.221 207 P C -0.780 176.556 177.300 0.059 0.000 1.145 207 P CA 1.966 65.081 63.100 0.024 0.000 0.795 207 P CB -0.188 31.509 31.700 -0.005 0.000 0.775 208 D N -5.412 115.038 120.400 0.084 0.000 2.289 208 D HA -0.110 nan 4.640 nan 0.000 0.207 208 D C -0.027 176.351 176.300 0.130 0.000 0.966 208 D CA 0.535 54.591 54.000 0.093 0.000 0.868 208 D CB -0.189 40.662 40.800 0.085 0.000 0.943 208 D HN 0.232 8.588 8.370 0.087 0.066 0.514 209 V N 1.966 121.992 119.914 0.186 0.000 2.455 209 V HA -0.045 nan 4.120 nan 0.000 0.273 209 V C -0.365 175.869 176.094 0.232 0.000 1.045 209 V CA -0.581 61.855 62.300 0.227 0.000 0.976 209 V CB -0.824 31.204 31.823 0.343 0.000 0.993 209 V HN -0.571 7.739 8.190 0.201 0.000 0.475 210 A N 8.451 131.409 122.820 0.230 0.000 2.488 210 A HA 0.112 nan 4.320 nan 0.000 0.249 210 A C -2.023 175.759 177.584 0.331 0.000 1.083 210 A CA 0.586 52.788 52.037 0.276 0.000 0.768 210 A CB 0.906 20.069 19.000 0.273 0.000 1.017 210 A HN 0.557 8.835 8.150 0.214 0.000 0.496 211 L N 2.128 123.490 121.223 0.232 0.000 2.376 211 L HA 0.566 nan 4.340 nan 0.000 0.275 211 L C -1.325 175.592 176.870 0.079 0.000 0.987 211 L CA -1.101 53.802 54.840 0.104 0.000 0.828 211 L CB 2.601 44.739 42.059 0.131 0.000 1.249 211 L HN -0.152 8.196 8.230 0.196 0.000 0.409 212 E N 5.989 126.199 120.200 0.017 0.000 2.518 212 E HA 0.274 nan 4.350 nan 0.000 0.248 212 E C -1.784 174.683 176.600 -0.221 0.000 1.028 212 E CA -1.455 54.967 56.400 0.036 0.000 0.922 212 E CB 3.167 32.968 29.700 0.169 0.000 1.299 212 E HN 0.261 8.567 8.360 -0.091 0.000 0.457 213 H N -1.900 117.197 119.070 0.045 0.000 3.278 213 H HA 0.234 nan 4.556 nan 0.000 0.326 213 H C -1.471 173.814 175.328 -0.071 0.000 1.113 213 H CA 0.052 56.110 56.048 0.017 0.000 1.553 213 H CB 0.947 30.726 29.762 0.029 0.000 1.997 213 H HN 0.132 8.468 8.280 0.093 0.000 0.456 214 Q N 3.896 123.716 119.800 0.034 0.000 2.377 214 Q HA 0.393 nan 4.340 nan 0.000 0.271 214 Q C -1.551 174.429 176.000 -0.033 0.000 1.077 214 Q CA -1.909 53.851 55.803 -0.071 0.000 0.820 214 Q CB 3.923 32.670 28.738 0.015 0.000 1.347 214 Q HN 0.692 8.996 8.270 0.056 0.000 0.444 215 Y N 0.070 120.382 120.300 0.020 0.000 2.359 215 Y HA -0.047 nan 4.550 nan 0.000 0.330 215 Y C 0.826 176.628 175.900 -0.164 0.000 1.143 215 Y CA -0.866 57.197 58.100 -0.060 0.000 1.318 215 Y CB -0.277 38.157 38.460 -0.044 0.000 1.234 215 Y HN 0.283 8.376 8.280 -0.312 0.000 0.522 216 V N 4.556 124.380 119.914 -0.151 0.000 2.453 216 V HA -0.490 nan 4.120 nan 0.000 0.252 216 V C 0.468 176.378 176.094 -0.307 0.000 1.068 216 V CA 3.387 65.437 62.300 -0.417 0.000 1.070 216 V CB -0.216 30.936 31.823 -1.119 0.000 0.664 216 V HN 0.317 8.316 8.190 -0.136 0.109 0.461 217 D N -2.199 118.077 120.400 -0.206 0.000 2.123 217 D HA -0.282 nan 4.640 nan 0.000 0.200 217 D C 1.492 177.709 176.300 -0.139 0.000 0.976 217 D CA 3.076 56.982 54.000 -0.155 0.000 0.831 217 D CB -1.271 39.465 40.800 -0.107 0.000 0.974 217 D HN 0.085 8.336 8.370 -0.162 0.022 0.469 218 A N -0.225 122.545 122.820 -0.083 0.000 1.883 218 A HA -0.293 nan 4.320 nan 0.000 0.217 218 A C 2.231 179.629 177.584 -0.311 0.000 1.186 218 A CA 2.626 54.563 52.037 -0.167 0.000 0.624 218 A CB -0.798 18.220 19.000 0.030 0.000 0.822 218 A HN -0.480 7.598 8.150 0.005 0.075 0.444 219 M N -1.118 118.400 119.600 -0.137 0.000 2.149 219 M HA -0.426 nan 4.480 nan 0.000 0.261 219 M C 1.600 177.789 176.300 -0.186 0.000 1.064 219 M CA 2.671 57.888 55.300 -0.138 0.000 1.102 219 M CB -0.263 32.228 32.600 -0.182 0.000 1.369 219 M HN 0.133 8.366 8.290 -0.096 0.000 0.408 220 A N -2.049 120.657 122.820 -0.189 0.000 1.978 220 A HA -0.295 nan 4.320 nan 0.000 0.220 220 A C 2.034 179.533 177.584 -0.141 0.000 1.170 220 A CA 2.952 54.897 52.037 -0.153 0.000 0.636 220 A CB -0.846 18.069 19.000 -0.141 0.000 0.810 220 A HN -0.401 7.529 8.150 -0.196 0.102 0.448 221 M N -3.055 116.418 119.600 -0.211 0.000 2.193 221 M HA -0.343 nan 4.480 nan 0.000 0.265 221 M C 2.197 178.424 176.300 -0.122 0.000 1.071 221 M CA 3.784 58.964 55.300 -0.200 0.000 1.140 221 M CB 0.187 32.609 32.600 -0.296 0.000 1.369 221 M HN -0.520 7.482 8.290 -0.273 0.125 0.423 222 H N 0.184 119.266 119.070 0.020 0.000 2.456 222 H HA -0.236 nan 4.556 nan 0.000 0.296 222 H C 2.989 178.392 175.328 0.125 0.000 1.079 222 H CA 3.202 59.319 56.048 0.115 0.000 1.322 222 H CB -0.189 29.698 29.762 0.210 0.000 1.388 222 H HN -0.269 7.678 8.280 -0.436 0.071 0.538 223 L N -1.909 119.362 121.223 0.080 0.000 2.217 223 L HA -0.258 nan 4.340 nan 0.000 0.211 223 L C 0.727 177.632 176.870 0.058 0.000 1.107 223 L CA 2.668 57.532 54.840 0.040 0.000 0.783 223 L CB 0.016 42.038 42.059 -0.062 0.000 0.919 223 L HN -0.133 8.066 8.230 -0.009 0.025 0.442 224 V N -1.982 117.956 119.914 0.041 0.000 2.492 224 V HA -0.066 nan 4.120 nan 0.000 0.241 224 V C 1.332 177.459 176.094 0.054 0.000 1.041 224 V CA 1.877 64.195 62.300 0.031 0.000 1.057 224 V CB 0.300 32.126 31.823 0.004 0.000 0.711 224 V HN -0.719 7.362 8.190 0.025 0.124 0.468 225 R N -1.169 119.376 120.500 0.075 0.000 2.120 225 R HA -0.175 nan 4.340 nan 0.000 0.234 225 R C 0.102 176.464 176.300 0.104 0.000 1.123 225 R CA 2.253 58.406 56.100 0.088 0.000 0.975 225 R CB 1.159 31.528 30.300 0.115 0.000 0.866 225 R HN 0.299 8.610 8.270 0.069 0.000 0.446 226 S N -5.377 110.412 115.700 0.149 0.000 2.835 226 S HA 0.309 nan 4.470 nan 0.000 0.140 226 S C -1.686 173.029 174.600 0.192 0.000 1.131 226 S CA -1.935 56.338 58.200 0.122 0.000 1.110 226 S CB 0.266 63.508 63.200 0.069 0.000 1.683 226 S HN -0.392 7.929 8.310 0.196 0.107 0.473 227 P HA -0.157 nan 4.420 nan 0.000 0.220 227 P C 0.504 177.925 177.300 0.201 0.000 1.148 227 P CA 2.047 65.293 63.100 0.243 0.000 0.803 227 P CB -0.090 31.685 31.700 0.124 0.000 0.782 228 A N -2.600 120.272 122.820 0.085 0.000 2.234 228 A HA -0.198 nan 4.320 nan 0.000 0.216 228 A C 0.309 177.870 177.584 -0.038 0.000 1.167 228 A CA 1.662 53.717 52.037 0.029 0.000 0.698 228 A CB -0.798 18.207 19.000 0.008 0.000 0.779 228 A HN 0.268 8.436 8.150 0.073 0.025 0.475 229 R N -5.004 115.409 120.500 -0.145 0.000 2.427 229 R HA 0.083 nan 4.340 nan 0.000 0.262 229 R C 0.118 176.093 176.300 -0.541 0.000 0.943 229 R CA 0.035 55.912 56.100 -0.371 0.000 1.081 229 R CB -0.040 29.942 30.300 -0.531 0.000 1.166 229 R HN -0.798 7.342 8.270 -0.090 0.076 0.534 230 F N 0.236 120.206 119.950 0.034 0.000 2.495 230 F HA 0.160 nan 4.527 nan 0.000 0.327 230 F C -1.303 174.512 175.800 0.025 0.000 1.103 230 F CA -0.420 57.605 58.000 0.042 0.000 0.949 230 F CB 1.997 41.004 39.000 0.011 0.000 1.142 230 F HN -0.527 7.763 8.300 0.093 0.066 0.457 231 D N 2.279 122.801 120.400 0.204 0.000 2.589 231 D HA 0.052 nan 4.640 nan 0.000 0.262 231 D C -0.961 175.371 176.300 0.053 0.000 1.410 231 D CA 0.476 54.537 54.000 0.102 0.000 1.044 231 D CB 1.287 42.136 40.800 0.081 0.000 1.016 231 D HN 0.027 8.541 8.370 0.239 0.000 0.349 232 V N -0.365 119.535 119.914 -0.023 0.000 2.370 232 V HA 0.434 nan 4.120 nan 0.000 0.279 232 V C -1.087 174.932 176.094 -0.126 0.000 1.029 232 V CA -0.542 61.711 62.300 -0.078 0.000 0.870 232 V CB 0.756 32.499 31.823 -0.133 0.000 0.984 232 V HN -0.580 7.572 8.190 -0.063 0.000 0.451 233 V N 7.894 127.745 119.914 -0.106 0.000 2.350 233 V HA 0.561 nan 4.120 nan 0.000 0.285 233 V C -1.683 174.347 176.094 -0.106 0.000 1.014 233 V CA -1.092 61.128 62.300 -0.134 0.000 0.831 233 V CB 0.788 32.514 31.823 -0.162 0.000 1.000 233 V HN 0.778 8.921 8.190 -0.079 0.000 0.433 234 V N 9.363 129.217 119.914 -0.100 0.000 2.532 234 V HA 0.883 nan 4.120 nan 0.000 0.295 234 V C -2.503 173.645 176.094 0.090 0.000 1.041 234 V CA -2.153 60.140 62.300 -0.011 0.000 0.926 234 V CB 2.882 34.676 31.823 -0.048 0.000 0.992 234 V HN 0.700 8.808 8.190 -0.137 0.000 0.457 235 T N 7.594 122.228 114.554 0.132 0.000 2.700 235 T HA 0.450 nan 4.350 nan 0.000 0.307 235 T C -1.370 173.220 174.700 -0.183 0.000 1.580 235 T CA -0.488 61.582 62.100 -0.051 0.000 0.992 235 T CB 3.320 72.121 68.868 -0.111 0.000 1.577 235 T HN 0.153 8.475 8.240 0.138 0.000 0.496 236 G N -0.253 108.145 108.800 -0.671 0.000 2.653 236 G HA2 0.189 nan 3.960 nan 0.000 0.265 236 G HA3 0.189 nan 3.960 nan 0.000 0.265 236 G C -0.548 174.280 174.900 -0.120 0.000 1.237 236 G CA -0.230 44.606 45.100 -0.440 0.000 0.946 236 G HN 0.262 8.061 8.290 -0.818 0.000 0.522 237 N N 1.578 120.264 118.700 -0.023 0.000 1.997 237 N HA -0.315 nan 4.740 nan 0.000 0.198 237 N C 2.147 177.478 175.510 -0.297 0.000 1.070 237 N CA 2.963 55.944 53.050 -0.116 0.000 0.864 237 N CB -0.108 38.284 38.487 -0.160 0.000 1.066 237 N HN -0.180 8.301 8.380 0.169 0.000 0.425 238 I N -0.780 119.412 120.570 -0.630 0.000 2.208 238 I HA -0.413 nan 4.170 nan 0.000 0.245 238 I C 1.584 177.619 176.117 -0.138 0.000 1.097 238 I CA 3.522 64.490 61.300 -0.553 0.000 1.363 238 I CB -0.088 37.499 38.000 -0.688 0.000 1.051 238 I HN 0.246 8.010 8.210 -0.744 0.000 0.413 239 F N -2.235 117.586 119.950 -0.214 0.000 2.186 239 F HA -0.217 nan 4.527 nan 0.000 0.299 239 F C 1.885 177.601 175.800 -0.140 0.000 1.090 239 F CA 1.597 59.494 58.000 -0.172 0.000 1.307 239 F CB -1.456 37.416 39.000 -0.213 0.000 1.019 239 F HN -0.251 7.802 8.300 -0.411 0.000 0.489 240 G N -1.865 106.964 108.800 0.048 0.000 2.484 240 G HA2 -0.357 nan 3.960 nan 0.000 0.218 240 G HA3 -0.357 nan 3.960 nan 0.000 0.218 240 G C 0.434 175.347 174.900 0.021 0.000 1.130 240 G CA 1.631 46.739 45.100 0.013 0.000 0.784 240 G HN 0.386 8.483 8.290 -0.008 0.188 0.543 241 D N 2.210 122.630 120.400 0.033 0.000 2.091 241 D HA -0.151 nan 4.640 nan 0.000 0.199 241 D C 2.205 178.533 176.300 0.046 0.000 0.980 241 D CA 3.336 57.373 54.000 0.061 0.000 0.831 241 D CB 0.201 41.071 40.800 0.118 0.000 0.987 241 D HN -0.275 7.937 8.370 0.010 0.164 0.460 242 I N 0.119 120.719 120.570 0.051 0.000 2.099 242 I HA -0.529 nan 4.170 nan 0.000 0.239 242 I C 2.148 178.263 176.117 -0.004 0.000 1.066 242 I CA 3.870 65.187 61.300 0.030 0.000 1.324 242 I CB 0.069 38.093 38.000 0.040 0.000 1.037 242 I HN -0.474 7.777 8.210 0.069 0.000 0.401 243 L N -2.843 118.368 121.223 -0.020 0.000 2.127 243 L HA -0.461 nan 4.340 nan 0.000 0.211 243 L C 2.362 179.207 176.870 -0.042 0.000 1.089 243 L CA 3.288 58.097 54.840 -0.052 0.000 0.757 243 L CB -1.008 41.003 42.059 -0.081 0.000 0.899 243 L HN -0.162 8.065 8.230 -0.005 0.000 0.434 244 S N 0.412 116.098 115.700 -0.023 0.000 2.371 244 S HA -0.323 nan 4.470 nan 0.000 0.224 244 S C 1.906 176.497 174.600 -0.015 0.000 1.029 244 S CA 4.129 62.317 58.200 -0.019 0.000 0.978 244 S CB -0.251 62.944 63.200 -0.008 0.000 0.833 244 S HN -0.515 7.771 8.310 -0.011 0.017 0.466 245 D N 2.166 122.562 120.400 -0.006 0.000 2.144 245 D HA -0.231 nan 4.640 nan 0.000 0.199 245 D C 2.634 178.927 176.300 -0.012 0.000 0.984 245 D CA 3.476 57.473 54.000 -0.005 0.000 0.834 245 D CB -0.149 40.653 40.800 0.003 0.000 0.955 245 D HN -0.618 7.752 8.370 -0.000 0.000 0.465 246 L N -0.378 120.832 121.223 -0.021 0.000 2.005 246 L HA -0.227 nan 4.340 nan 0.000 0.207 246 L C 1.853 178.706 176.870 -0.027 0.000 1.072 246 L CA 2.992 57.816 54.840 -0.027 0.000 0.744 246 L CB -0.244 41.790 42.059 -0.041 0.000 0.895 246 L HN 0.023 8.137 8.230 -0.022 0.102 0.433 247 A N -2.229 120.572 122.820 -0.033 0.000 2.019 247 A HA -0.274 nan 4.320 nan 0.000 0.219 247 A C 2.412 179.980 177.584 -0.027 0.000 1.164 247 A CA 3.032 55.051 52.037 -0.031 0.000 0.644 247 A CB -0.628 18.350 19.000 -0.037 0.000 0.805 247 A HN 0.228 8.356 8.150 -0.037 0.000 0.449 248 S N -2.251 113.435 115.700 -0.023 0.000 2.423 248 S HA -0.207 nan 4.470 nan 0.000 0.231 248 S C 1.882 176.471 174.600 -0.018 0.000 1.014 248 S CA 3.234 61.422 58.200 -0.020 0.000 0.965 248 S CB 0.027 63.221 63.200 -0.011 0.000 0.785 248 S HN -0.106 8.162 8.310 -0.021 0.030 0.495 249 V N -4.233 115.672 119.914 -0.015 0.000 2.871 249 V HA 0.024 nan 4.120 nan 0.000 0.256 249 V C 0.895 176.980 176.094 -0.015 0.000 1.082 249 V CA 1.526 63.819 62.300 -0.012 0.000 1.105 249 V CB -0.935 30.883 31.823 -0.009 0.000 0.713 249 V HN -0.653 7.504 8.190 -0.016 0.024 0.473 250 L N -0.578 120.633 121.223 -0.019 0.000 2.013 250 L HA -0.065 nan 4.340 nan 0.000 0.212 250 L C 0.203 177.055 176.870 -0.029 0.000 1.073 250 L CA 3.339 58.167 54.840 -0.019 0.000 0.753 250 L CB -3.119 38.929 42.059 -0.018 0.000 0.890 250 L HN -0.624 7.454 8.230 -0.020 0.140 0.432 251 P HA -0.147 nan 4.420 nan 0.000 0.215 251 P C -0.121 177.160 177.300 -0.032 0.000 1.157 251 P CA 2.328 65.389 63.100 -0.066 0.000 0.868 251 P CB -0.007 31.636 31.700 -0.095 0.000 0.788 252 G N -6.196 102.593 108.800 -0.018 0.000 2.255 252 G HA2 -0.128 nan 3.960 nan 0.000 0.196 252 G HA3 -0.128 nan 3.960 nan 0.000 0.196 252 G C -1.577 173.323 174.900 0.001 0.000 0.998 252 G CA -0.340 44.758 45.100 -0.005 0.000 0.656 252 G HN -0.325 7.953 8.290 -0.020 0.000 0.490 253 S N -0.755 114.946 115.700 0.002 0.000 2.562 253 S HA 0.137 nan 4.470 nan 0.000 0.274 253 S C -0.002 174.609 174.600 0.019 0.000 1.160 253 S CA -0.504 57.702 58.200 0.010 0.000 0.933 253 S CB 2.666 65.874 63.200 0.013 0.000 1.100 253 S HN -0.598 7.709 8.310 -0.006 0.000 0.468 254 L N 4.361 125.601 121.223 0.027 0.000 2.275 254 L HA -0.111 nan 4.340 nan 0.000 0.215 254 L C 0.879 177.799 176.870 0.084 0.000 1.119 254 L CA 1.872 56.741 54.840 0.047 0.000 0.790 254 L CB 0.112 42.203 42.059 0.053 0.000 0.919 254 L HN 0.598 8.841 8.230 0.022 0.000 0.443 255 G N -3.684 105.160 108.800 0.074 0.000 2.776 255 G HA2 -0.218 nan 3.960 nan 0.000 0.209 255 G HA3 -0.218 nan 3.960 nan 0.000 0.209 255 G C -0.399 174.574 174.900 0.122 0.000 1.145 255 G CA 0.985 46.147 45.100 0.103 0.000 0.791 255 G HN 0.344 8.623 8.290 0.044 0.037 0.530 256 L N -2.349 118.933 121.223 0.099 0.000 2.965 256 L HA 0.260 nan 4.340 nan 0.000 0.254 256 L C -1.085 175.843 176.870 0.096 0.000 1.220 256 L CA -1.127 53.790 54.840 0.129 0.000 1.023 256 L CB -0.391 41.746 42.059 0.130 0.000 1.355 256 L HN -0.935 7.273 8.230 0.071 0.065 0.545 257 L N 0.848 122.118 121.223 0.078 0.000 2.294 257 L HA 0.591 nan 4.340 nan 0.000 0.283 257 L C -2.242 174.652 176.870 0.040 0.000 1.015 257 L CA -2.924 51.942 54.840 0.043 0.000 0.831 257 L CB 1.196 43.267 42.059 0.019 0.000 1.217 257 L HN -0.948 7.272 8.230 0.096 0.067 0.420 258 P HA 0.636 nan 4.420 nan 0.000 0.297 258 P C -1.276 176.045 177.300 0.035 0.000 1.307 258 P CA -1.599 61.538 63.100 0.062 0.000 0.773 258 P CB 1.353 33.124 31.700 0.117 0.000 1.265 259 S N -3.073 112.649 115.700 0.037 0.000 2.587 259 S HA 0.421 nan 4.470 nan 0.000 0.269 259 S C -2.305 172.256 174.600 -0.066 0.000 1.154 259 S CA -0.848 57.339 58.200 -0.022 0.000 0.824 259 S CB 1.358 64.524 63.200 -0.058 0.000 1.118 259 S HN -0.433 7.921 8.310 0.074 0.000 0.462 260 A N 0.667 123.369 122.820 -0.196 0.000 2.587 260 A HA 0.691 nan 4.320 nan 0.000 0.293 260 A C -2.436 174.877 177.584 -0.450 0.000 1.087 260 A CA -0.421 51.318 52.037 -0.496 0.000 0.692 260 A CB 3.808 22.481 19.000 -0.545 0.000 1.291 260 A HN 0.401 8.454 8.150 -0.161 0.000 0.407 261 S N -0.207 115.144 115.700 -0.582 0.000 2.721 261 S HA 0.578 nan 4.470 nan 0.000 0.264 261 S C -1.510 172.805 174.600 -0.476 0.000 1.161 261 S CA -0.359 57.590 58.200 -0.417 0.000 1.113 261 S CB 0.926 63.937 63.200 -0.315 0.000 1.079 261 S HN 0.176 7.974 8.310 -0.855 0.000 0.479 262 L N 3.280 124.230 121.223 -0.456 0.000 2.399 262 L HA 0.497 nan 4.340 nan 0.000 0.265 262 L C -1.336 175.136 176.870 -0.664 0.000 1.089 262 L CA -1.077 53.495 54.840 -0.446 0.000 0.802 262 L CB 1.188 43.043 42.059 -0.340 0.000 1.180 262 L HN -0.260 7.723 8.230 -0.411 0.000 0.454 263 G N -1.153 107.267 108.800 -0.634 0.000 2.562 263 G HA2 0.148 nan 3.960 nan 0.000 0.190 263 G HA3 0.148 nan 3.960 nan 0.000 0.190 263 G C -1.301 173.401 174.900 -0.329 0.000 1.196 263 G CA 0.762 45.310 45.100 -0.919 0.000 0.986 263 G HN -0.342 7.706 8.290 -0.403 0.000 0.512 264 R N 0.906 121.350 120.500 -0.093 0.000 2.156 264 R HA 0.289 nan 4.340 nan 0.000 0.207 264 R C 1.057 177.351 176.300 -0.011 0.000 1.040 264 R CA -0.127 56.002 56.100 0.048 0.000 1.013 264 R CB 1.017 31.396 30.300 0.131 0.000 0.931 264 R HN -0.187 8.019 8.270 -0.107 0.000 0.465 265 G N -2.409 106.361 108.800 -0.049 0.000 2.783 265 G HA2 0.302 nan 3.960 nan 0.000 0.182 265 G HA3 0.302 nan 3.960 nan 0.000 0.182 265 G C -1.188 173.674 174.900 -0.064 0.000 1.516 265 G CA -0.720 44.354 45.100 -0.045 0.000 1.079 265 G HN -0.289 7.956 8.290 -0.076 0.000 0.573 266 T N 2.954 117.472 114.554 -0.060 0.000 2.729 266 T HA 0.270 nan 4.350 nan 0.000 0.296 266 T C -1.346 173.300 174.700 -0.090 0.000 0.928 266 T CA -1.304 60.763 62.100 -0.055 0.000 1.045 266 T CB -0.311 68.538 68.868 -0.032 0.000 0.902 266 T HN -0.522 7.980 8.240 -0.051 -0.292 0.500 267 P HA 0.114 nan 4.420 nan 0.000 0.268 267 P C -1.940 175.270 177.300 -0.150 0.000 1.205 267 P CA -0.139 62.867 63.100 -0.158 0.000 0.771 267 P CB 0.572 32.266 31.700 -0.010 0.000 0.858 268 V N 1.422 121.110 119.914 -0.376 0.000 2.448 268 V HA 0.598 nan 4.120 nan 0.000 0.295 268 V C -1.255 174.523 176.094 -0.527 0.000 1.025 268 V CA -0.708 61.419 62.300 -0.289 0.000 0.859 268 V CB 1.889 33.558 31.823 -0.257 0.000 0.988 268 V HN 0.030 7.927 8.190 -0.487 0.000 0.431 269 F N 6.292 126.198 119.950 -0.073 0.000 2.477 269 F HA 0.586 nan 4.527 nan 0.000 0.335 269 F C -1.852 173.916 175.800 -0.053 0.000 1.130 269 F CA -1.410 56.563 58.000 -0.046 0.000 0.948 269 F CB 2.754 41.750 39.000 -0.006 0.000 1.154 269 F HN 0.322 8.737 8.300 0.192 0.000 0.439 270 E N 1.224 121.450 120.200 0.044 0.000 2.412 270 E HA 0.547 nan 4.350 nan 0.000 0.279 270 E C -3.091 173.479 176.600 -0.050 0.000 0.984 270 E CA -3.344 53.049 56.400 -0.011 0.000 0.788 270 E CB 1.574 31.236 29.700 -0.063 0.000 1.277 270 E HN 0.031 8.396 8.360 0.007 0.000 0.455 271 P HA 0.069 nan 4.420 nan 0.000 0.274 271 P C -0.729 176.416 177.300 -0.259 0.000 1.237 271 P CA -0.652 62.297 63.100 -0.251 0.000 0.793 271 P CB 0.565 31.893 31.700 -0.621 0.000 0.977 272 V N -0.650 119.157 119.914 -0.179 0.000 3.052 272 V HA -0.004 nan 4.120 nan 0.000 0.254 272 V C 0.885 176.945 176.094 -0.056 0.000 1.100 272 V CA 1.024 63.269 62.300 -0.091 0.000 1.112 272 V CB 0.001 31.808 31.823 -0.028 0.000 0.738 272 V HN 0.497 8.611 8.190 -0.126 0.000 0.469 273 H N 0.773 119.859 119.070 0.028 0.000 2.836 273 H HA -0.057 nan 4.556 nan 0.000 0.368 273 H C 0.219 175.566 175.328 0.032 0.000 1.164 273 H CA -1.061 55.003 56.048 0.027 0.000 1.425 273 H CB -0.122 29.656 29.762 0.026 0.000 1.414 273 H HN -0.252 7.872 8.280 -0.206 0.033 0.614 274 G N -2.064 106.905 108.800 0.282 0.000 2.588 274 G HA2 0.016 nan 3.960 nan 0.000 0.278 274 G HA3 0.016 nan 3.960 nan 0.000 0.278 274 G C -0.482 174.577 174.900 0.265 0.000 1.307 274 G CA -1.150 44.075 45.100 0.208 0.000 1.016 274 G HN 0.081 8.503 8.290 0.220 0.000 0.503 275 S N -0.284 115.521 115.700 0.175 0.000 2.481 275 S HA -0.286 nan 4.470 nan 0.000 0.231 275 S C 0.843 175.501 174.600 0.096 0.000 0.996 275 S CA 1.274 59.568 58.200 0.158 0.000 0.942 275 S CB 0.041 63.337 63.200 0.159 0.000 0.768 275 S HN 0.574 8.971 8.310 0.145 0.000 0.520 276 A N 0.725 123.585 122.820 0.067 0.000 2.364 276 A HA -0.232 nan 4.320 nan 0.000 0.288 276 A C -0.978 176.624 177.584 0.031 0.000 1.433 276 A CA -0.218 51.835 52.037 0.026 0.000 0.757 276 A CB -1.954 17.030 19.000 -0.026 0.000 1.098 276 A HN 0.247 8.396 8.150 0.084 0.051 0.380 277 P HA -0.228 nan 4.420 nan 0.000 0.218 277 P C 0.369 177.684 177.300 0.024 0.000 1.146 277 P CA 1.866 64.996 63.100 0.050 0.000 0.813 277 P CB -0.821 30.911 31.700 0.054 0.000 0.778 278 D N -3.120 117.287 120.400 0.013 0.000 2.390 278 D HA -0.164 nan 4.640 nan 0.000 0.235 278 D C 0.562 176.862 176.300 -0.000 0.000 1.040 278 D CA 1.546 55.548 54.000 0.003 0.000 0.923 278 D CB -1.019 39.780 40.800 -0.001 0.000 0.886 278 D HN 0.516 8.863 8.370 0.015 0.031 0.532 279 I N -7.259 113.312 120.570 0.001 0.000 4.779 279 I HA 0.259 nan 4.170 nan 0.000 0.339 279 I C -1.648 174.471 176.117 0.004 0.000 1.293 279 I CA -0.749 60.548 61.300 -0.004 0.000 1.324 279 I CB 1.947 39.935 38.000 -0.020 0.000 1.424 279 I HN -0.456 7.648 8.210 0.007 0.110 0.489 280 A N 1.557 124.387 122.820 0.017 0.000 2.512 280 A HA -0.250 nan 4.320 nan 0.000 0.278 280 A C 0.010 177.613 177.584 0.031 0.000 1.128 280 A CA 1.523 53.579 52.037 0.032 0.000 0.818 280 A CB -1.847 17.186 19.000 0.055 0.000 1.044 280 A HN -0.339 7.688 8.150 0.019 0.134 0.526 281 G N 3.186 112.003 108.800 0.029 0.000 2.253 281 G HA2 -0.249 nan 3.960 nan 0.000 0.209 281 G HA3 -0.249 nan 3.960 nan 0.000 0.209 281 G C 0.333 175.246 174.900 0.021 0.000 0.997 281 G CA 0.042 45.159 45.100 0.028 0.000 0.640 281 G HN -0.195 8.444 8.290 0.026 -0.334 0.496 282 K N 2.347 122.755 120.400 0.015 0.000 2.404 282 K HA 0.057 nan 4.320 nan 0.000 0.194 282 K C 0.619 177.226 176.600 0.011 0.000 1.023 282 K CA -1.769 54.525 56.287 0.011 0.000 1.094 282 K CB 0.396 32.899 32.500 0.006 0.000 0.841 282 K HN -0.375 7.882 8.250 0.012 0.000 0.523 283 G N -0.943 107.865 108.800 0.013 0.000 2.520 283 G HA2 -0.334 nan 3.960 nan 0.000 0.248 283 G HA3 -0.334 nan 3.960 nan 0.000 0.248 283 G C 0.495 175.396 174.900 0.002 0.000 1.161 283 G CA -0.050 45.059 45.100 0.015 0.000 0.946 283 G HN -0.714 7.516 8.290 0.015 0.070 0.565 284 I N -2.587 117.983 120.570 -0.001 0.000 3.239 284 I HA -0.582 nan 4.170 nan 0.000 0.249 284 I C -1.091 175.000 176.117 -0.045 0.000 0.576 284 I CA 1.174 62.462 61.300 -0.020 0.000 1.426 284 I CB -1.623 36.364 38.000 -0.021 0.000 1.085 284 I HN 0.210 8.424 8.210 0.007 0.000 0.384 285 A N -0.069 122.728 122.820 -0.039 0.000 2.451 285 A HA -0.085 nan 4.320 nan 0.000 0.266 285 A C -0.292 177.244 177.584 -0.080 0.000 1.119 285 A CA -0.208 51.789 52.037 -0.066 0.000 0.786 285 A CB 0.213 19.185 19.000 -0.046 0.000 1.061 285 A HN -0.455 7.567 8.150 -0.018 0.118 0.503 286 N N 5.220 123.841 118.700 -0.131 0.000 2.406 286 N HA 0.051 nan 4.740 nan 0.000 0.265 286 N C -0.890 174.573 175.510 -0.079 0.000 1.203 286 N CA -2.860 50.076 53.050 -0.190 0.000 0.945 286 N CB 0.429 38.794 38.487 -0.202 0.000 1.165 286 N HN 0.350 8.647 8.380 -0.139 0.000 0.485 287 P HA -0.001 nan 4.420 nan 0.000 0.233 287 P C 0.708 178.122 177.300 0.190 0.000 1.167 287 P CA 0.750 63.934 63.100 0.141 0.000 0.770 287 P CB 0.425 32.265 31.700 0.234 0.000 0.837 288 T N 1.663 116.313 114.554 0.159 0.000 2.624 288 T HA -0.496 nan 4.350 nan 0.000 0.266 288 T C 1.575 176.397 174.700 0.203 0.000 1.050 288 T CA 5.473 67.704 62.100 0.219 0.000 1.163 288 T CB -0.845 68.114 68.868 0.151 0.000 0.861 288 T HN 0.243 8.747 8.240 -0.011 -0.271 0.443 289 A N -0.345 122.591 122.820 0.193 0.000 1.933 289 A HA -0.272 nan 4.320 nan 0.000 0.218 289 A C 1.522 179.190 177.584 0.140 0.000 1.175 289 A CA 2.970 55.112 52.037 0.175 0.000 0.628 289 A CB -0.984 18.140 19.000 0.207 0.000 0.814 289 A HN -0.201 8.062 8.150 0.188 0.000 0.444 290 A N -0.673 122.243 122.820 0.160 0.000 1.855 290 A HA -0.273 nan 4.320 nan 0.000 0.215 290 A C 2.144 179.789 177.584 0.102 0.000 1.191 290 A CA 2.877 54.987 52.037 0.122 0.000 0.613 290 A CB -0.771 18.311 19.000 0.137 0.000 0.829 290 A HN -0.383 7.778 8.150 0.198 0.109 0.442 291 I N -1.622 119.019 120.570 0.117 0.000 2.208 291 I HA -0.595 nan 4.170 nan 0.000 0.245 291 I C 1.943 178.112 176.117 0.086 0.000 1.097 291 I CA 4.248 65.601 61.300 0.089 0.000 1.363 291 I CB -0.287 37.774 38.000 0.103 0.000 1.051 291 I HN -0.150 8.149 8.210 0.148 0.000 0.413 292 L N -1.508 119.789 121.223 0.124 0.000 2.131 292 L HA -0.416 nan 4.340 nan 0.000 0.210 292 L C 2.440 179.385 176.870 0.125 0.000 1.092 292 L CA 3.276 58.199 54.840 0.137 0.000 0.759 292 L CB -0.856 41.319 42.059 0.192 0.000 0.903 292 L HN 0.223 8.541 8.230 0.147 0.000 0.435 293 S N -0.116 115.655 115.700 0.118 0.000 2.406 293 S HA -0.258 nan 4.470 nan 0.000 0.228 293 S C 1.727 176.380 174.600 0.089 0.000 1.020 293 S CA 3.756 62.042 58.200 0.144 0.000 0.965 293 S CB -0.733 62.541 63.200 0.123 0.000 0.798 293 S HN -0.193 8.052 8.310 0.112 0.132 0.488 294 A N 1.076 123.917 122.820 0.035 0.000 1.872 294 A HA -0.139 nan 4.320 nan 0.000 0.214 294 A C 1.516 179.062 177.584 -0.063 0.000 1.187 294 A CA 2.831 54.849 52.037 -0.031 0.000 0.614 294 A CB -0.884 18.101 19.000 -0.025 0.000 0.826 294 A HN -0.181 7.882 8.150 0.053 0.119 0.442 295 A N -1.408 121.405 122.820 -0.012 0.000 1.908 295 A HA -0.345 nan 4.320 nan 0.000 0.218 295 A C 1.985 179.554 177.584 -0.025 0.000 1.181 295 A CA 3.102 55.133 52.037 -0.009 0.000 0.627 295 A CB -0.868 18.150 19.000 0.030 0.000 0.818 295 A HN 0.286 8.448 8.150 0.019 0.000 0.445 296 M N -1.708 117.904 119.600 0.020 0.000 2.159 296 M HA -0.423 nan 4.480 nan 0.000 0.263 296 M C 1.891 178.040 176.300 -0.251 0.000 1.063 296 M CA 3.879 59.242 55.300 0.106 0.000 1.110 296 M CB 0.053 32.876 32.600 0.372 0.000 1.374 296 M HN -0.038 8.098 8.290 0.058 0.189 0.411 297 M N 0.574 119.728 119.600 -0.744 0.000 2.065 297 M HA -0.432 nan 4.480 nan 0.000 0.259 297 M C 1.896 177.948 176.300 -0.413 0.000 1.069 297 M CA 4.020 58.540 55.300 -1.299 0.000 1.110 297 M CB -0.170 32.010 32.600 -0.701 0.000 1.328 297 M HN -0.626 7.304 8.290 -0.429 0.103 0.405 298 L N -2.075 119.085 121.223 -0.105 0.000 1.990 298 L HA -0.533 nan 4.340 nan 0.000 0.213 298 L C 2.268 179.156 176.870 0.030 0.000 1.072 298 L CA 3.097 57.987 54.840 0.084 0.000 0.755 298 L CB -0.691 41.370 42.059 0.003 0.000 0.889 298 L HN -0.240 7.902 8.230 -0.146 0.000 0.432 299 E N -1.201 118.952 120.200 -0.077 0.000 2.038 299 E HA -0.482 nan 4.350 nan 0.000 0.195 299 E C 2.171 178.650 176.600 -0.203 0.000 1.000 299 E CA 3.306 59.608 56.400 -0.163 0.000 0.803 299 E CB 0.132 29.662 29.700 -0.284 0.000 0.750 299 E HN -0.507 7.800 8.360 -0.089 0.000 0.448 300 H N -2.098 116.986 119.070 0.023 0.000 2.399 300 H HA -0.130 nan 4.556 nan 0.000 0.300 300 H C 1.999 177.330 175.328 0.006 0.000 1.048 300 H CA 2.280 58.378 56.048 0.083 0.000 1.370 300 H CB 0.385 30.305 29.762 0.264 0.000 1.428 300 H HN -0.313 7.930 8.280 -0.063 0.000 0.534 301 A N -1.213 121.573 122.820 -0.057 0.000 1.935 301 A HA -0.107 nan 4.320 nan 0.000 0.214 301 A C 0.925 178.091 177.584 -0.696 0.000 1.178 301 A CA 1.877 53.668 52.037 -0.411 0.000 0.640 301 A CB 0.219 18.788 19.000 -0.717 0.000 0.825 301 A HN 0.023 7.968 8.150 -0.161 0.109 0.447 302 F N -3.570 116.369 119.950 -0.018 0.000 2.706 302 F HA 0.067 nan 4.527 nan 0.000 0.308 302 F C 0.974 176.766 175.800 -0.014 0.000 1.095 302 F CA -0.169 57.822 58.000 -0.015 0.000 1.244 302 F CB 1.807 40.785 39.000 -0.037 0.000 1.063 302 F HN -0.692 7.545 8.300 -0.105 0.000 0.582 303 G N -1.305 107.546 108.800 0.085 0.000 2.168 303 G HA2 -0.430 nan 3.960 nan 0.000 0.263 303 G HA3 -0.430 nan 3.960 nan 0.000 0.263 303 G C -0.094 174.829 174.900 0.038 0.000 0.977 303 G CA 0.800 45.927 45.100 0.044 0.000 0.659 303 G HN -0.077 8.154 8.290 0.040 0.083 0.533 304 L N 2.052 123.310 121.223 0.057 0.000 2.511 304 L HA 0.003 nan 4.340 nan 0.000 0.239 304 L C 0.585 177.453 176.870 -0.004 0.000 1.400 304 L CA -0.451 54.405 54.840 0.027 0.000 1.226 304 L CB -2.153 39.921 42.059 0.024 0.000 1.475 304 L HN -0.434 7.799 8.230 0.106 0.061 0.428 305 V N 2.606 122.511 119.914 -0.015 0.000 2.324 305 V HA -0.547 nan 4.120 nan 0.000 0.250 305 V C 1.711 177.796 176.094 -0.015 0.000 1.060 305 V CA 4.304 66.586 62.300 -0.031 0.000 1.042 305 V CB -1.099 30.709 31.823 -0.025 0.000 0.650 305 V HN 0.423 8.545 8.190 -0.005 0.065 0.450 306 E N -0.394 119.802 120.200 -0.006 0.000 2.031 306 E HA -0.326 nan 4.350 nan 0.000 0.193 306 E C 2.340 178.936 176.600 -0.007 0.000 0.994 306 E CA 2.626 59.024 56.400 -0.003 0.000 0.800 306 E CB -1.169 28.530 29.700 -0.001 0.000 0.752 306 E HN 0.233 8.568 8.360 -0.004 0.023 0.447 307 L N -0.772 120.445 121.223 -0.011 0.000 2.201 307 L HA -0.250 nan 4.340 nan 0.000 0.212 307 L C 2.080 178.940 176.870 -0.017 0.000 1.105 307 L CA 1.807 56.638 54.840 -0.016 0.000 0.775 307 L CB -0.734 41.312 42.059 -0.023 0.000 0.913 307 L HN -0.240 7.985 8.230 -0.009 0.000 0.440 308 A N -0.194 122.616 122.820 -0.016 0.000 1.858 308 A HA -0.327 nan 4.320 nan 0.000 0.216 308 A C 1.903 179.486 177.584 -0.001 0.000 1.190 308 A CA 3.328 55.357 52.037 -0.014 0.000 0.617 308 A CB -0.859 18.124 19.000 -0.027 0.000 0.827 308 A HN 0.435 8.465 8.150 -0.017 0.110 0.443 309 R N -2.354 118.146 120.500 0.001 0.000 2.117 309 R HA -0.362 nan 4.340 nan 0.000 0.243 309 R C 2.428 178.728 176.300 0.000 0.000 1.143 309 R CA 2.482 58.588 56.100 0.009 0.000 0.968 309 R CB -0.694 29.612 30.300 0.010 0.000 0.863 309 R HN -0.005 8.262 8.270 -0.005 0.000 0.444 310 K N 0.120 120.516 120.400 -0.007 0.000 2.032 310 K HA -0.277 nan 4.320 nan 0.000 0.209 310 K C 2.325 178.912 176.600 -0.022 0.000 1.048 310 K CA 3.591 59.871 56.287 -0.013 0.000 0.927 310 K CB -0.164 32.328 32.500 -0.013 0.000 0.712 310 K HN -0.479 7.671 8.250 -0.007 0.096 0.441 311 V N -0.603 119.298 119.914 -0.020 0.000 2.295 311 V HA -0.461 nan 4.120 nan 0.000 0.246 311 V C 1.993 178.064 176.094 -0.038 0.000 1.049 311 V CA 4.426 66.710 62.300 -0.026 0.000 1.024 311 V CB -0.693 31.120 31.823 -0.016 0.000 0.648 311 V HN -0.463 7.718 8.190 -0.015 0.000 0.447 312 E N -0.979 119.211 120.200 -0.015 0.000 2.097 312 E HA -0.478 nan 4.350 nan 0.000 0.196 312 E C 2.551 179.078 176.600 -0.121 0.000 1.000 312 E CA 3.508 59.895 56.400 -0.021 0.000 0.804 312 E CB -0.365 29.375 29.700 0.066 0.000 0.740 312 E HN -0.109 8.252 8.360 0.002 0.000 0.454 313 D N -0.673 119.677 120.400 -0.083 0.000 2.117 313 D HA -0.205 nan 4.640 nan 0.000 0.198 313 D C 2.079 178.279 176.300 -0.166 0.000 0.982 313 D CA 3.001 56.933 54.000 -0.113 0.000 0.828 313 D CB -0.621 40.146 40.800 -0.055 0.000 0.967 313 D HN -0.317 8.027 8.370 -0.043 0.000 0.464 314 A N 0.055 122.802 122.820 -0.121 0.000 1.865 314 A HA -0.231 nan 4.320 nan 0.000 0.217 314 A C 2.276 179.732 177.584 -0.212 0.000 1.191 314 A CA 3.257 55.222 52.037 -0.121 0.000 0.623 314 A CB -0.602 18.368 19.000 -0.049 0.000 0.826 314 A HN -0.076 8.025 8.150 -0.082 0.000 0.444 315 V N -2.138 117.658 119.914 -0.196 0.000 2.626 315 V HA -0.360 nan 4.120 nan 0.000 0.252 315 V C 1.423 177.350 176.094 -0.279 0.000 1.067 315 V CA 2.545 64.727 62.300 -0.198 0.000 1.081 315 V CB -0.957 30.819 31.823 -0.079 0.000 0.686 315 V HN 0.182 8.280 8.190 -0.153 0.000 0.468 316 A N 0.200 122.755 122.820 -0.442 0.000 1.845 316 A HA -0.358 nan 4.320 nan 0.000 0.215 316 A C 2.056 179.454 177.584 -0.311 0.000 1.195 316 A CA 3.368 55.057 52.037 -0.580 0.000 0.616 316 A CB -0.726 17.967 19.000 -0.512 0.000 0.832 316 A HN -0.286 7.508 8.150 -0.382 0.127 0.443 317 K N -2.093 118.118 120.400 -0.316 0.000 2.097 317 K HA -0.342 nan 4.320 nan 0.000 0.206 317 K C 2.116 178.551 176.600 -0.276 0.000 1.049 317 K CA 2.886 58.970 56.287 -0.338 0.000 0.933 317 K CB -0.040 32.100 32.500 -0.600 0.000 0.717 317 K HN -0.326 7.721 8.250 -0.338 0.000 0.442 318 A N -1.294 121.357 122.820 -0.281 0.000 1.978 318 A HA -0.209 nan 4.320 nan 0.000 0.220 318 A C 2.136 179.826 177.584 0.178 0.000 1.170 318 A CA 2.917 54.852 52.037 -0.169 0.000 0.636 318 A CB -0.895 17.801 19.000 -0.507 0.000 0.810 318 A HN -0.187 7.744 8.150 -0.339 0.015 0.448 319 L N -3.266 118.069 121.223 0.186 0.000 2.093 319 L HA -0.268 nan 4.340 nan 0.000 0.208 319 L C 1.051 177.990 176.870 0.115 0.000 1.085 319 L CA 2.231 57.201 54.840 0.217 0.000 0.755 319 L CB -0.229 41.900 42.059 0.117 0.000 0.904 319 L HN -0.673 7.441 8.230 0.030 0.134 0.435 320 L N -3.347 117.906 121.223 0.049 0.000 1.993 320 L HA -0.206 nan 4.340 nan 0.000 0.206 320 L C 2.063 178.961 176.870 0.048 0.000 1.074 320 L CA 2.131 56.992 54.840 0.036 0.000 0.746 320 L CB -0.710 41.351 42.059 0.004 0.000 0.896 320 L HN -0.611 7.523 8.230 0.005 0.100 0.435 321 E N -1.800 118.422 120.200 0.038 0.000 2.033 321 E HA -0.244 nan 4.350 nan 0.000 0.199 321 E C 0.554 177.205 176.600 0.085 0.000 1.011 321 E CA 2.138 58.572 56.400 0.057 0.000 0.815 321 E CB 0.476 30.215 29.700 0.065 0.000 0.755 321 E HN -0.204 8.158 8.360 0.003 0.000 0.451 322 T N -4.388 110.247 114.554 0.134 0.000 3.332 322 T HA 0.479 nan 4.350 nan 0.000 0.385 322 T C -2.156 172.687 174.700 0.240 0.000 1.695 322 T CA -3.716 58.494 62.100 0.183 0.000 1.397 322 T CB -0.352 68.643 68.868 0.212 0.000 1.100 322 T HN -0.382 7.945 8.240 0.145 0.000 0.669 323 P HA 0.251 nan 4.420 nan 0.000 0.276 323 P C -1.788 175.503 177.300 -0.016 0.000 1.230 323 P CA -1.844 61.285 63.100 0.048 0.000 0.776 323 P CB -0.772 30.948 31.700 0.033 0.000 0.888 324 P HA 0.272 nan 4.420 nan 0.000 0.274 324 P C -0.667 176.578 177.300 -0.091 0.000 1.231 324 P CA -2.128 60.870 63.100 -0.169 0.000 0.790 324 P CB -0.446 31.043 31.700 -0.352 0.000 0.951 325 P HA -0.351 nan 4.420 nan 0.000 0.219 325 P C 1.089 178.365 177.300 -0.041 0.000 1.158 325 P CA 3.213 66.290 63.100 -0.039 0.000 0.895 325 P CB -0.040 31.639 31.700 -0.035 0.000 0.792 326 D N -3.353 117.013 120.400 -0.057 0.000 2.218 326 D HA -0.279 nan 4.640 nan 0.000 0.204 326 D C 1.180 177.459 176.300 -0.035 0.000 0.976 326 D CA 2.306 56.279 54.000 -0.046 0.000 0.853 326 D CB -0.968 39.799 40.800 -0.054 0.000 0.939 326 D HN 0.206 8.524 8.370 -0.075 0.007 0.481 327 L N -1.149 120.048 121.223 -0.043 0.000 2.645 327 L HA 0.172 nan 4.340 nan 0.000 0.234 327 L C -0.239 176.625 176.870 -0.010 0.000 1.165 327 L CA -0.706 54.120 54.840 -0.023 0.000 0.944 327 L CB -0.461 41.581 42.059 -0.030 0.000 1.149 327 L HN -0.166 7.896 8.230 -0.066 0.128 0.446 328 G N -2.720 106.072 108.800 -0.012 0.000 2.143 328 G HA2 -0.382 nan 3.960 nan 0.000 0.249 328 G HA3 -0.382 nan 3.960 nan 0.000 0.249 328 G C -0.140 174.760 174.900 -0.000 0.000 0.981 328 G CA 0.217 45.315 45.100 -0.003 0.000 0.665 328 G HN -0.155 7.934 8.290 -0.018 0.190 0.528 329 G N -0.111 108.685 108.800 -0.006 0.000 2.671 329 G HA2 0.405 nan 3.960 nan 0.000 0.275 329 G HA3 0.405 nan 3.960 nan 0.000 0.275 329 G C -1.222 173.679 174.900 0.002 0.000 1.368 329 G CA -1.082 44.020 45.100 0.003 0.000 1.044 329 G HN -0.612 7.616 8.290 -0.018 0.051 0.543 330 S N -3.040 112.668 115.700 0.014 0.000 2.787 330 S HA 0.083 nan 4.470 nan 0.000 0.255 330 S C -0.059 174.557 174.600 0.026 0.000 1.051 330 S CA -0.368 57.841 58.200 0.015 0.000 1.124 330 S CB 1.499 64.709 63.200 0.017 0.000 1.104 330 S HN -0.027 8.298 8.310 0.025 0.000 0.623 331 A N 4.098 126.944 122.820 0.044 0.000 2.438 331 A HA 0.001 nan 4.320 nan 0.000 0.280 331 A C 0.039 177.665 177.584 0.069 0.000 1.160 331 A CA 0.530 52.615 52.037 0.080 0.000 0.821 331 A CB -0.182 18.910 19.000 0.153 0.000 1.101 331 A HN -0.803 7.372 8.150 0.042 0.000 0.515 332 G N 3.318 112.156 108.800 0.064 0.000 2.606 332 G HA2 -0.008 nan 3.960 nan 0.000 0.252 332 G HA3 -0.008 nan 3.960 nan 0.000 0.252 332 G C 0.244 175.202 174.900 0.097 0.000 1.206 332 G CA -1.223 43.909 45.100 0.054 0.000 0.861 332 G HN -0.196 8.129 8.290 0.060 0.000 0.561 333 T N 2.750 117.349 114.554 0.076 0.000 2.567 333 T HA -0.598 nan 4.350 nan 0.000 0.261 333 T C 2.214 177.001 174.700 0.145 0.000 1.123 333 T CA 5.363 67.530 62.100 0.112 0.000 1.166 333 T CB -0.458 68.453 68.868 0.071 0.000 0.860 333 T HN 0.286 8.551 8.240 0.042 0.000 0.436 334 E N 0.828 121.084 120.200 0.094 0.000 2.077 334 E HA -0.247 nan 4.350 nan 0.000 0.193 334 E C 2.046 178.692 176.600 0.077 0.000 0.989 334 E CA 2.890 59.334 56.400 0.075 0.000 0.800 334 E CB -0.674 29.055 29.700 0.050 0.000 0.746 334 E HN 0.330 8.735 8.360 0.075 0.000 0.452 335 A N -0.065 122.809 122.820 0.090 0.000 1.859 335 A HA -0.267 nan 4.320 nan 0.000 0.217 335 A C 2.148 179.799 177.584 0.111 0.000 1.198 335 A CA 2.985 55.074 52.037 0.087 0.000 0.629 335 A CB -1.117 17.939 19.000 0.093 0.000 0.830 335 A HN -0.685 7.519 8.150 0.089 0.000 0.446 336 F N -1.644 118.315 119.950 0.016 0.000 2.065 336 F HA -0.474 nan 4.527 nan 0.000 0.298 336 F C 1.830 177.642 175.800 0.019 0.000 1.112 336 F CA 3.578 61.588 58.000 0.018 0.000 1.212 336 F CB 0.108 39.117 39.000 0.015 0.000 0.975 336 F HN 0.260 8.628 8.300 0.293 0.108 0.476 337 T N 1.580 116.150 114.554 0.027 0.000 2.699 337 T HA -0.537 nan 4.350 nan 0.000 0.268 337 T C 1.832 176.458 174.700 -0.122 0.000 1.036 337 T CA 5.009 67.066 62.100 -0.073 0.000 1.147 337 T CB -0.840 68.051 68.868 0.038 0.000 0.862 337 T HN 0.246 8.607 8.240 0.202 0.000 0.446 338 A N -0.277 122.503 122.820 -0.068 0.000 1.908 338 A HA -0.298 nan 4.320 nan 0.000 0.218 338 A C 1.649 179.176 177.584 -0.096 0.000 1.181 338 A CA 3.333 55.332 52.037 -0.063 0.000 0.627 338 A CB -0.898 18.085 19.000 -0.029 0.000 0.818 338 A HN 0.280 8.407 8.150 -0.023 0.008 0.445 339 T N -2.660 111.819 114.554 -0.125 0.000 2.821 339 T HA -0.253 nan 4.350 nan 0.000 0.267 339 T C 1.986 176.636 174.700 -0.084 0.000 1.046 339 T CA 3.430 65.472 62.100 -0.096 0.000 1.139 339 T CB -0.533 68.284 68.868 -0.085 0.000 0.871 339 T HN -0.483 7.591 8.240 -0.133 0.086 0.454 340 V N 2.915 122.668 119.914 -0.269 0.000 2.295 340 V HA -0.361 nan 4.120 nan 0.000 0.246 340 V C 1.891 177.926 176.094 -0.099 0.000 1.049 340 V CA 3.894 66.052 62.300 -0.237 0.000 1.024 340 V CB -1.100 30.514 31.823 -0.349 0.000 0.648 340 V HN -0.311 7.551 8.190 -0.402 0.087 0.447 341 L N -2.908 118.253 121.223 -0.104 0.000 2.131 341 L HA -0.384 nan 4.340 nan 0.000 0.210 341 L C 2.867 179.693 176.870 -0.074 0.000 1.092 341 L CA 2.791 57.589 54.840 -0.071 0.000 0.759 341 L CB -0.668 41.354 42.059 -0.062 0.000 0.903 341 L HN 0.157 8.241 8.230 -0.131 0.067 0.435 342 R N -0.501 119.939 120.500 -0.100 0.000 2.096 342 R HA -0.319 nan 4.340 nan 0.000 0.235 342 R C 2.394 178.552 176.300 -0.237 0.000 1.127 342 R CA 3.062 59.059 56.100 -0.171 0.000 0.968 342 R CB -0.165 30.005 30.300 -0.216 0.000 0.861 342 R HN 0.176 8.176 8.270 -0.096 0.213 0.440 343 H N -2.516 116.500 119.070 -0.091 0.000 2.539 343 H HA -0.028 nan 4.556 nan 0.000 0.267 343 H C 0.518 175.803 175.328 -0.072 0.000 0.982 343 H CA 1.698 57.697 56.048 -0.081 0.000 1.146 343 H CB 0.470 30.174 29.762 -0.097 0.000 1.382 343 H HN -0.479 7.694 8.280 0.000 0.108 0.577 344 L N -1.217 120.011 121.223 0.009 0.000 2.791 344 L HA 0.113 nan 4.340 nan 0.000 0.239 344 L C -0.942 175.914 176.870 -0.024 0.000 1.203 344 L CA -0.820 54.015 54.840 -0.010 0.000 1.002 344 L CB 0.032 42.076 42.059 -0.025 0.000 1.295 344 L HN -0.551 7.473 8.230 -0.021 0.194 0.504 345 A N 0.000 122.800 122.820 -0.034 0.000 2.254 345 A HA 0.000 nan 4.320 nan 0.000 0.244 345 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 345 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 345 A HN 0.000 8.030 8.150 -0.040 0.096 0.486