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 1xcg_1_F DATA FIRST_RESID 3 DATA SEQUENCE AIRKKLVIVG DGACGKTCLL IVNSKDQFPE VYVPTVFENY VADIEVDGKQ DATA SEQUENCE VELALWDTAG QEDYDRLRPL SYPDTDVILM CFSIDSPDSL ENIPEKWTPE DATA SEQUENCE VKHFCPNVPI ILVGNKKDLR NDEHTRRELA KMKQEPVKPE EGRDMANRIG DATA SEQUENCE AFGYMECSAK TKDGVREVFE MATRAALQ 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.585 177.584 0.002 0.000 1.274 3 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 3 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 4 I N 0.133 120.705 120.570 0.003 0.000 2.416 4 I HA 0.688 4.857 4.170 -0.001 0.000 0.288 4 I C 0.133 176.256 176.117 0.010 0.000 1.051 4 I CA 0.034 61.338 61.300 0.006 0.000 1.375 4 I CB 0.633 38.636 38.000 0.005 0.000 1.407 4 I HN 0.526 nan 8.210 nan 0.000 0.516 5 R N 6.403 126.911 120.500 0.013 0.000 2.338 5 R HA 0.600 4.940 4.340 -0.001 0.000 0.317 5 R C -0.784 175.533 176.300 0.028 0.000 0.968 5 R CA -0.962 55.152 56.100 0.023 0.000 0.849 5 R CB 1.425 31.742 30.300 0.028 0.000 1.128 5 R HN 0.578 nan 8.270 nan 0.000 0.448 6 K N 2.347 122.771 120.400 0.041 0.000 2.426 6 K HA 0.305 4.624 4.320 -0.001 0.000 0.251 6 K C -0.981 175.661 176.600 0.070 0.000 0.941 6 K CA -0.881 55.430 56.287 0.039 0.000 0.808 6 K CB 2.944 35.461 32.500 0.027 0.000 1.265 6 K HN 0.385 nan 8.250 nan 0.000 0.432 7 K N 2.760 123.189 120.400 0.048 0.000 2.274 7 K HA 0.422 4.741 4.320 -0.001 0.000 0.262 7 K C -1.132 175.487 176.600 0.031 0.000 0.961 7 K CA -0.612 55.711 56.287 0.060 0.000 0.833 7 K CB 1.067 33.546 32.500 -0.035 0.000 1.102 7 K HN 0.548 nan 8.250 nan 0.000 0.436 8 L N 5.136 126.427 121.223 0.114 0.000 2.313 8 L HA 0.516 4.856 4.340 -0.001 0.000 0.283 8 L C -1.491 175.459 176.870 0.134 0.000 1.013 8 L CA -0.850 54.061 54.840 0.118 0.000 0.816 8 L CB 1.689 43.870 42.059 0.204 0.000 1.236 8 L HN 0.440 nan 8.230 nan 0.000 0.419 9 V N 6.450 126.401 119.914 0.061 0.000 2.444 9 V HA 0.377 4.496 4.120 -0.001 0.000 0.294 9 V C -0.010 176.137 176.094 0.089 0.000 1.022 9 V CA -0.525 61.834 62.300 0.099 0.000 0.850 9 V CB 1.820 33.676 31.823 0.055 0.000 0.992 9 V HN 0.647 nan 8.190 nan 0.000 0.426 10 I N 6.510 127.137 120.570 0.094 0.000 2.395 10 I HA 0.610 4.779 4.170 -0.001 0.000 0.289 10 I C -0.187 175.905 176.117 -0.042 0.000 1.023 10 I CA -0.043 61.261 61.300 0.007 0.000 1.350 10 I CB 1.213 39.209 38.000 -0.007 0.000 1.409 10 I HN 0.608 nan 8.210 nan 0.000 0.507 11 V N 5.004 124.836 119.914 -0.138 0.000 3.102 11 V HA 1.111 5.231 4.120 -0.001 0.000 0.312 11 V C -0.332 175.382 176.094 -0.634 0.000 1.135 11 V CA 0.256 62.348 62.300 -0.347 0.000 1.022 11 V CB 1.325 33.028 31.823 -0.200 0.000 1.056 11 V HN 1.122 nan 8.190 nan 0.000 0.436 12 G N 1.228 109.237 108.800 -1.318 0.000 2.359 12 G HA2 0.224 4.183 3.960 -0.001 0.000 0.314 12 G HA3 0.224 4.183 3.960 -0.001 0.000 0.314 12 G C -1.588 172.876 174.900 -0.727 0.000 1.364 12 G CA -0.442 43.841 45.100 -1.362 0.000 0.978 12 G HN 1.009 nan 8.290 nan 0.000 0.615 13 D N 0.117 120.513 120.400 -0.007 0.000 2.449 13 D HA 0.430 5.069 4.640 -0.001 0.000 0.236 13 D C 1.303 177.659 176.300 0.094 0.000 1.149 13 D CA 1.217 55.379 54.000 0.270 0.000 0.878 13 D CB 0.671 41.655 40.800 0.306 0.000 1.198 13 D HN 0.792 nan 8.370 nan 0.000 0.446 14 G N -0.310 108.566 108.800 0.127 0.000 2.634 14 G HA2 0.367 4.326 3.960 -0.001 0.000 0.255 14 G HA3 0.367 4.326 3.960 -0.001 0.000 0.255 14 G C 0.763 175.700 174.900 0.063 0.000 1.205 14 G CA 0.110 45.255 45.100 0.076 0.000 0.884 14 G HN 0.823 nan 8.290 nan 0.000 0.549 15 A N -1.807 121.040 122.820 0.045 0.000 3.100 15 A HA -0.294 4.025 4.320 -0.001 0.000 0.268 15 A C 1.819 179.422 177.584 0.033 0.000 1.227 15 A CA 2.141 54.202 52.037 0.039 0.000 0.967 15 A CB -2.156 16.874 19.000 0.050 0.000 1.066 15 A HN 2.309 nan 8.150 nan 0.000 0.787 16 C N -1.310 118.004 119.300 0.024 0.000 2.525 16 C HA 0.584 5.043 4.460 -0.001 0.000 0.313 16 C C 1.898 176.872 174.990 -0.027 0.000 1.311 16 C CA 0.637 59.659 59.018 0.007 0.000 1.725 16 C CB -1.355 26.399 27.740 0.024 0.000 1.926 16 C HN 2.555 nan 8.230 nan 0.000 0.595 17 G N 1.739 110.528 108.800 -0.019 0.000 2.136 17 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.242 17 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.242 17 G C 0.906 175.779 174.900 -0.044 0.000 0.989 17 G CA 0.602 45.687 45.100 -0.025 0.000 0.682 17 G HN 0.628 nan 8.290 nan 0.000 0.522 18 K N -0.488 119.878 120.400 -0.058 0.000 2.032 18 K HA -0.210 4.110 4.320 -0.001 0.000 0.218 18 K C 2.608 179.153 176.600 -0.090 0.000 1.054 18 K CA 2.283 58.525 56.287 -0.075 0.000 0.941 18 K CB -0.534 31.921 32.500 -0.075 0.000 0.720 18 K HN 0.424 nan 8.250 nan 0.000 0.449 19 T N 0.863 115.373 114.554 -0.074 0.000 2.684 19 T HA -0.220 4.129 4.350 -0.001 0.000 0.267 19 T C 2.114 176.738 174.700 -0.126 0.000 1.036 19 T CA 1.398 63.440 62.100 -0.098 0.000 1.148 19 T CB -0.595 68.262 68.868 -0.018 0.000 0.863 19 T HN 0.375 nan 8.240 nan 0.000 0.436 20 C N 0.830 120.090 119.300 -0.067 0.000 2.429 20 C HA 0.055 4.514 4.460 -0.001 0.000 0.277 20 C C 2.638 177.615 174.990 -0.022 0.000 1.262 20 C CA 0.269 59.266 59.018 -0.035 0.000 1.733 20 C CB -1.496 26.259 27.740 0.026 0.000 2.010 20 C HN 0.538 nan 8.230 nan 0.000 0.483 21 L N 0.169 121.381 121.223 -0.019 0.000 2.013 21 L HA -0.198 4.142 4.340 -0.001 0.000 0.212 21 L C 2.431 179.316 176.870 0.025 0.000 1.073 21 L CA 1.838 56.699 54.840 0.035 0.000 0.753 21 L CB -0.482 41.591 42.059 0.023 0.000 0.890 21 L HN 0.447 nan 8.230 nan 0.000 0.432 22 L N -0.929 120.184 121.223 -0.183 0.000 2.141 22 L HA -0.238 4.101 4.340 -0.001 0.000 0.209 22 L C 2.483 179.052 176.870 -0.502 0.000 1.094 22 L CA 0.764 55.286 54.840 -0.531 0.000 0.763 22 L CB -0.327 40.958 42.059 -1.289 0.000 0.908 22 L HN 0.290 nan 8.230 nan 0.000 0.437 23 I N 0.148 120.552 120.570 -0.276 0.000 2.193 23 I HA -0.172 3.997 4.170 -0.001 0.000 0.240 23 I C 2.573 178.652 176.117 -0.064 0.000 1.084 23 I CA 1.499 62.763 61.300 -0.060 0.000 1.365 23 I CB -0.638 37.340 38.000 -0.037 0.000 1.064 23 I HN 0.202 nan 8.210 nan 0.000 0.410 24 V N -0.592 119.303 119.914 -0.032 0.000 3.241 24 V HA -0.131 3.988 4.120 -0.001 0.000 0.269 24 V C 1.802 177.892 176.094 -0.007 0.000 1.151 24 V CA 1.994 64.311 62.300 0.028 0.000 1.158 24 V CB -1.165 30.752 31.823 0.158 0.000 0.764 24 V HN 0.364 nan 8.190 nan 0.000 0.508 25 N N 1.172 119.814 118.700 -0.097 0.000 2.368 25 N HA -0.039 4.700 4.740 -0.001 0.000 0.178 25 N C 1.761 177.177 175.510 -0.156 0.000 1.021 25 N CA 1.589 54.523 53.050 -0.194 0.000 0.875 25 N CB -0.094 38.019 38.487 -0.623 0.000 1.020 25 N HN 0.451 nan 8.380 nan 0.000 0.433 26 S N 0.027 115.646 115.700 -0.135 0.000 2.453 26 S HA 0.075 4.544 4.470 -0.001 0.000 0.231 26 S C 1.398 175.949 174.600 -0.081 0.000 1.005 26 S CA 0.627 58.783 58.200 -0.073 0.000 0.949 26 S CB 0.013 63.081 63.200 -0.220 0.000 0.774 26 S HN 0.336 nan 8.310 nan 0.000 0.510 27 K N 0.662 121.016 120.400 -0.077 0.000 2.334 27 K HA 0.142 4.461 4.320 -0.001 0.000 0.195 27 K C -0.201 176.389 176.600 -0.017 0.000 1.045 27 K CA 0.337 56.593 56.287 -0.051 0.000 1.004 27 K CB -0.097 32.366 32.500 -0.061 0.000 0.837 27 K HN 0.081 nan 8.250 nan 0.000 0.510 28 D N 1.195 121.587 120.400 -0.013 0.000 2.837 28 D HA -0.186 4.453 4.640 -0.001 0.000 0.230 28 D C -0.685 175.630 176.300 0.026 0.000 1.152 28 D CA 1.165 55.170 54.000 0.008 0.000 0.736 28 D CB -0.624 40.183 40.800 0.012 0.000 1.084 28 D HN 0.184 nan 8.370 nan 0.000 0.429 29 Q N -0.160 119.661 119.800 0.035 0.000 2.842 29 Q HA 0.234 4.574 4.340 -0.001 0.000 0.215 29 Q C -1.196 174.856 176.000 0.086 0.000 0.764 29 Q CA -0.609 55.233 55.803 0.064 0.000 0.994 29 Q CB 0.098 28.861 28.738 0.041 0.000 1.554 29 Q HN 0.138 nan 8.270 nan 0.000 0.475 30 F N 5.711 125.646 119.950 -0.025 0.000 2.413 30 F HA 0.047 4.573 4.527 -0.001 0.000 0.416 30 F C -1.751 174.031 175.800 -0.029 0.000 0.949 30 F CA -0.136 57.846 58.000 -0.030 0.000 1.162 30 F CB 0.653 39.637 39.000 -0.027 0.000 0.897 30 F HN 0.399 nan 8.300 nan 0.000 0.540 31 P HA 0.100 nan 4.420 nan 0.000 0.280 31 P C -0.626 176.284 177.300 -0.650 0.000 1.300 31 P CA -0.136 62.642 63.100 -0.537 0.000 0.785 31 P CB 0.968 32.392 31.700 -0.459 0.000 0.874 32 E N 1.836 121.899 120.200 -0.228 0.000 2.060 32 E HA -0.078 4.271 4.350 -0.001 0.000 0.189 32 E C 1.590 178.167 176.600 -0.037 0.000 0.974 32 E CA 0.532 56.906 56.400 -0.043 0.000 0.808 32 E CB -0.828 28.914 29.700 0.070 0.000 0.768 32 E HN 0.113 nan 8.360 nan 0.000 0.453 33 V N -0.301 119.596 119.914 -0.027 0.000 2.270 33 V HA -0.148 3.971 4.120 -0.001 0.000 0.245 33 V C 0.425 176.568 176.094 0.081 0.000 1.043 33 V CA 1.322 63.638 62.300 0.027 0.000 1.014 33 V CB -0.390 31.452 31.823 0.032 0.000 0.645 33 V HN 0.329 nan 8.190 nan 0.000 0.447 34 Y N -0.658 119.583 120.300 -0.098 0.000 2.396 34 Y HA 0.589 5.139 4.550 -0.001 0.000 0.332 34 Y C -0.779 175.040 175.900 -0.135 0.000 1.034 34 Y CA -1.582 56.464 58.100 -0.091 0.000 1.057 34 Y CB 1.949 40.371 38.460 -0.065 0.000 1.220 34 Y HN -0.136 nan 8.280 nan 0.000 0.440 35 V N 8.844 128.284 119.914 -0.791 0.000 2.348 35 V HA 0.644 4.764 4.120 -0.001 0.000 0.270 35 V C -2.596 172.944 176.094 -0.923 0.000 1.037 35 V CA -2.033 59.842 62.300 -0.708 0.000 0.872 35 V CB 0.533 32.106 31.823 -0.418 0.000 1.002 35 V HN 0.741 nan 8.190 nan 0.000 0.464 36 P HA 0.303 nan 4.420 nan 0.000 0.271 36 P C 0.739 177.935 177.300 -0.174 0.000 1.218 36 P CA -0.050 62.821 63.100 -0.382 0.000 0.780 36 P CB 0.864 32.487 31.700 -0.129 0.000 0.901 37 T N 0.118 114.648 114.554 -0.041 0.000 3.014 37 T HA 0.055 4.404 4.350 -0.001 0.000 0.263 37 T C 0.697 175.420 174.700 0.039 0.000 1.078 37 T CA 0.711 62.818 62.100 0.011 0.000 1.135 37 T CB 0.089 68.990 68.868 0.054 0.000 0.895 37 T HN 0.109 nan 8.240 nan 0.000 0.480 38 V N 2.077 122.020 119.914 0.047 0.000 2.394 38 V HA 0.495 4.614 4.120 -0.001 0.000 0.282 38 V C -1.036 175.114 176.094 0.094 0.000 1.031 38 V CA -0.934 61.400 62.300 0.057 0.000 0.881 38 V CB 1.242 33.079 31.823 0.023 0.000 0.982 38 V HN 0.318 nan 8.190 nan 0.000 0.451 39 F N 4.205 124.127 119.950 -0.046 0.000 2.500 39 F HA 0.495 5.022 4.527 -0.001 0.000 0.349 39 F C 0.398 176.162 175.800 -0.059 0.000 1.127 39 F CA -0.479 57.484 58.000 -0.063 0.000 0.998 39 F CB 1.088 40.059 39.000 -0.050 0.000 1.237 39 F HN 0.546 nan 8.300 nan 0.000 0.439 40 E N 4.216 124.136 120.200 -0.466 0.000 2.354 40 E HA 0.081 4.430 4.350 -0.001 0.000 0.269 40 E C -0.255 176.041 176.600 -0.507 0.000 1.036 40 E CA -0.444 55.731 56.400 -0.375 0.000 0.876 40 E CB 0.494 30.015 29.700 -0.297 0.000 1.009 40 E HN 0.616 nan 8.360 nan 0.000 0.416 41 N N 2.138 120.644 118.700 -0.324 0.000 1.935 41 N HA -0.182 4.557 4.740 -0.001 0.000 0.304 41 N C -1.155 174.227 175.510 -0.213 0.000 1.286 41 N CA 1.069 53.906 53.050 -0.355 0.000 0.798 41 N CB 0.070 38.168 38.487 -0.649 0.000 1.028 41 N HN 0.373 nan 8.380 nan 0.000 0.494 42 Y N 1.638 121.801 120.300 -0.228 0.000 2.482 42 Y HA 0.289 4.838 4.550 -0.001 0.000 0.334 42 Y C -1.256 174.630 175.900 -0.025 0.000 1.091 42 Y CA -0.864 57.132 58.100 -0.172 0.000 1.027 42 Y CB 1.023 39.309 38.460 -0.291 0.000 1.306 42 Y HN 0.158 nan 8.280 nan 0.000 0.446 43 V N 6.156 125.681 119.914 -0.648 0.000 2.353 43 V HA 0.660 4.779 4.120 -0.001 0.000 0.264 43 V C 0.212 175.916 176.094 -0.650 0.000 1.049 43 V CA -0.152 61.876 62.300 -0.453 0.000 0.896 43 V CB 0.465 32.116 31.823 -0.286 0.000 1.025 43 V HN 0.873 nan 8.190 nan 0.000 0.475 44 A N 4.333 126.995 122.820 -0.263 0.000 2.301 44 A HA 0.459 4.779 4.320 -0.001 0.000 0.298 44 A C 0.037 177.588 177.584 -0.056 0.000 1.185 44 A CA -0.654 51.327 52.037 -0.093 0.000 0.830 44 A CB 0.185 19.225 19.000 0.066 0.000 1.112 44 A HN 0.776 nan 8.150 nan 0.000 0.508 45 D N 3.007 123.382 120.400 -0.041 0.000 2.344 45 D HA 0.257 4.896 4.640 -0.001 0.000 0.253 45 D C -0.018 176.289 176.300 0.012 0.000 1.255 45 D CA 0.518 54.509 54.000 -0.015 0.000 0.894 45 D CB 0.701 41.492 40.800 -0.015 0.000 1.067 45 D HN 0.237 nan 8.370 nan 0.000 0.492 46 I N 1.138 121.723 120.570 0.024 0.000 2.562 46 I HA 0.306 4.475 4.170 -0.001 0.000 0.301 46 I C 0.383 176.521 176.117 0.035 0.000 1.003 46 I CA -0.782 60.543 61.300 0.041 0.000 1.127 46 I CB 1.912 39.952 38.000 0.068 0.000 1.304 46 I HN 0.317 nan 8.210 nan 0.000 0.446 47 E N 4.784 125.007 120.200 0.038 0.000 2.255 47 E HA 0.569 4.918 4.350 -0.001 0.000 0.256 47 E C -1.679 174.944 176.600 0.039 0.000 0.887 47 E CA -0.535 55.885 56.400 0.033 0.000 0.782 47 E CB 1.863 31.579 29.700 0.026 0.000 1.214 47 E HN 0.481 nan 8.360 nan 0.000 0.417 48 V N 1.058 120.995 119.914 0.039 0.000 2.656 48 V HA 0.467 4.587 4.120 -0.001 0.000 0.307 48 V C -0.138 175.978 176.094 0.037 0.000 1.051 48 V CA -0.855 61.471 62.300 0.043 0.000 0.893 48 V CB 1.719 33.574 31.823 0.052 0.000 0.999 48 V HN 0.749 nan 8.190 nan 0.000 0.426 49 D N 2.966 123.388 120.400 0.037 0.000 2.733 49 D HA -0.174 4.465 4.640 -0.001 0.000 0.232 49 D C 1.382 177.697 176.300 0.026 0.000 1.161 49 D CA 2.255 56.275 54.000 0.032 0.000 0.653 49 D CB -1.239 39.583 40.800 0.036 0.000 1.052 49 D HN 2.065 nan 8.370 nan 0.000 0.424 50 G N -0.865 107.949 108.800 0.024 0.000 2.153 50 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.252 50 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.252 50 G C 0.208 175.119 174.900 0.017 0.000 0.994 50 G CA 0.568 45.680 45.100 0.019 0.000 0.698 50 G HN 0.408 nan 8.290 nan 0.000 0.521 51 K N 0.441 120.853 120.400 0.019 0.000 2.235 51 K HA 0.332 4.652 4.320 -0.001 0.000 0.266 51 K C 0.082 176.692 176.600 0.017 0.000 0.980 51 K CA -0.607 55.690 56.287 0.016 0.000 0.849 51 K CB 1.220 33.729 32.500 0.016 0.000 1.098 51 K HN 0.198 nan 8.250 nan 0.000 0.445 52 Q N 2.336 122.144 119.800 0.013 0.000 2.295 52 Q HA 0.256 4.596 4.340 -0.001 0.000 0.259 52 Q C -0.493 175.514 176.000 0.011 0.000 0.976 52 Q CA -0.279 55.531 55.803 0.012 0.000 0.923 52 Q CB 1.477 30.220 28.738 0.008 0.000 1.185 52 Q HN 0.262 nan 8.270 nan 0.000 0.410 53 V N 2.954 122.877 119.914 0.014 0.000 2.588 53 V HA 0.236 4.355 4.120 -0.001 0.000 0.304 53 V C -0.233 175.868 176.094 0.012 0.000 1.042 53 V CA -0.826 61.484 62.300 0.016 0.000 0.877 53 V CB 2.102 33.940 31.823 0.024 0.000 0.996 53 V HN 0.673 nan 8.190 nan 0.000 0.425 54 E N 4.447 124.651 120.200 0.006 0.000 2.105 54 E HA 0.370 4.719 4.350 -0.001 0.000 0.285 54 E C -0.917 175.695 176.600 0.020 0.000 1.055 54 E CA -0.249 56.149 56.400 -0.004 0.000 0.843 54 E CB 1.474 31.163 29.700 -0.017 0.000 1.067 54 E HN 0.409 nan 8.360 nan 0.000 0.398 55 L N 3.156 124.396 121.223 0.029 0.000 2.276 55 L HA 0.416 4.756 4.340 -0.001 0.000 0.286 55 L C -0.437 176.492 176.870 0.098 0.000 1.024 55 L CA -0.535 54.353 54.840 0.079 0.000 0.826 55 L CB 1.025 43.148 42.059 0.106 0.000 1.211 55 L HN 0.537 nan 8.230 nan 0.000 0.422 56 A N 6.716 129.628 122.820 0.154 0.000 2.354 56 A HA 0.505 4.824 4.320 -0.001 0.000 0.281 56 A C -0.412 177.406 177.584 0.390 0.000 1.174 56 A CA -0.354 51.822 52.037 0.231 0.000 0.828 56 A CB 0.140 19.334 19.000 0.324 0.000 1.099 56 A HN 0.740 nan 8.150 nan 0.000 0.516 57 L N 2.658 124.108 121.223 0.379 0.000 2.272 57 L HA 0.403 4.742 4.340 -0.001 0.000 0.289 57 L C -1.111 176.090 176.870 0.552 0.000 1.032 57 L CA -0.387 54.743 54.840 0.483 0.000 0.810 57 L CB 0.898 43.230 42.059 0.455 0.000 1.205 57 L HN 0.736 nan 8.230 nan 0.000 0.422 58 W N 2.034 123.467 121.300 0.221 0.000 2.475 58 W HA 0.345 5.005 4.660 -0.001 0.000 0.317 58 W C 0.007 176.615 176.519 0.149 0.000 1.046 58 W CA -0.711 56.750 57.345 0.194 0.000 1.215 58 W CB 1.033 30.567 29.460 0.122 0.000 1.335 58 W HN 0.308 nan 8.180 nan 0.000 0.471 59 D N 0.891 121.511 120.400 0.366 0.000 2.255 59 D HA 0.255 4.895 4.640 -0.001 0.000 0.249 59 D C 0.917 177.330 176.300 0.188 0.000 1.078 59 D CA 0.070 54.198 54.000 0.213 0.000 0.896 59 D CB 1.389 42.317 40.800 0.213 0.000 1.194 59 D HN 0.396 nan 8.370 nan 0.000 0.429 60 T N -0.072 114.548 114.554 0.109 0.000 3.182 60 T HA 0.499 4.849 4.350 -0.001 0.000 0.277 60 T C 0.517 175.258 174.700 0.068 0.000 1.013 60 T CA -0.492 61.658 62.100 0.084 0.000 0.900 60 T CB 0.062 68.956 68.868 0.044 0.000 1.098 60 T HN 0.372 nan 8.240 nan 0.000 0.543 61 A N 0.486 123.345 122.820 0.065 0.000 2.488 61 A HA 0.601 4.920 4.320 -0.001 0.000 0.249 61 A C 1.635 179.275 177.584 0.093 0.000 1.083 61 A CA 0.334 52.409 52.037 0.063 0.000 0.768 61 A CB -0.869 18.160 19.000 0.048 0.000 1.017 61 A HN 1.491 nan 8.150 nan 0.000 0.496 62 G N 1.468 110.338 108.800 0.117 0.000 2.195 62 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.224 62 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.224 62 G C 0.581 175.626 174.900 0.242 0.000 0.990 62 G CA 0.557 45.751 45.100 0.157 0.000 0.639 62 G HN 0.756 nan 8.290 nan 0.000 0.514 63 Q N -0.193 119.737 119.800 0.216 0.000 2.319 63 Q HA 0.290 4.629 4.340 -0.001 0.000 0.202 63 Q C 1.785 177.942 176.000 0.262 0.000 0.896 63 Q CA 0.466 56.434 55.803 0.275 0.000 0.942 63 Q CB 0.218 29.057 28.738 0.167 0.000 1.083 63 Q HN 0.560 nan 8.270 nan 0.000 0.510 64 E N 0.934 121.266 120.200 0.220 0.000 2.153 64 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 64 E C 0.635 177.275 176.600 0.066 0.000 0.988 64 E CA 1.016 57.569 56.400 0.256 0.000 0.811 64 E CB 0.170 30.027 29.700 0.262 0.000 0.746 64 E HN 0.250 nan 8.360 nan 0.000 0.466 65 D N -0.947 119.346 120.400 -0.177 0.000 2.342 65 D HA 0.015 4.654 4.640 -0.001 0.000 0.221 65 D C -0.620 175.277 176.300 -0.672 0.000 1.101 65 D CA 0.165 53.885 54.000 -0.467 0.000 0.837 65 D CB 0.244 40.648 40.800 -0.660 0.000 0.938 65 D HN 0.224 nan 8.370 nan 0.000 0.508 66 Y N 0.882 121.217 120.300 0.059 0.000 2.749 66 Y HA 0.211 4.760 4.550 -0.002 0.000 0.343 66 Y C 0.887 176.808 175.900 0.034 0.000 1.015 66 Y CA -1.064 57.060 58.100 0.039 0.000 1.270 66 Y CB 0.976 39.455 38.460 0.032 0.000 1.097 66 Y HN -0.295 nan 8.280 nan 0.000 0.571 67 D N 0.848 121.320 120.400 0.120 0.000 2.309 67 D HA -0.097 4.542 4.640 -0.001 0.000 0.212 67 D C 1.577 177.931 176.300 0.092 0.000 0.968 67 D CA 1.117 55.171 54.000 0.091 0.000 0.882 67 D CB 0.395 41.234 40.800 0.064 0.000 0.918 67 D HN 0.399 nan 8.370 nan 0.000 0.503 68 R N -0.680 119.875 120.500 0.092 0.000 2.469 68 R HA 0.269 4.608 4.340 -0.001 0.000 0.250 68 R C 1.978 178.288 176.300 0.017 0.000 0.909 68 R CA -0.038 56.096 56.100 0.058 0.000 1.050 68 R CB 0.285 30.629 30.300 0.073 0.000 1.256 68 R HN 0.228 nan 8.270 nan 0.000 0.550 69 L N -0.357 120.888 121.223 0.038 0.000 2.249 69 L HA 0.174 4.513 4.340 -0.001 0.000 0.207 69 L C 2.543 179.376 176.870 -0.062 0.000 1.090 69 L CA 0.533 55.372 54.840 -0.002 0.000 0.802 69 L CB -0.294 41.772 42.059 0.011 0.000 0.947 69 L HN 0.008 nan 8.230 nan 0.000 0.453 70 R N 0.817 121.288 120.500 -0.049 0.000 2.094 70 R HA -0.176 4.163 4.340 -0.001 0.000 0.239 70 R C -0.532 175.446 176.300 -0.536 0.000 1.137 70 R CA 2.093 58.091 56.100 -0.169 0.000 0.943 70 R CB -1.099 29.195 30.300 -0.011 0.000 0.850 70 R HN 0.225 nan 8.270 nan 0.000 0.433 71 P HA -0.107 nan 4.420 nan 0.000 0.225 71 P C 0.779 177.764 177.300 -0.523 0.000 1.148 71 P CA 1.053 63.637 63.100 -0.859 0.000 0.779 71 P CB -0.078 31.041 31.700 -0.968 0.000 0.780 72 L N -1.285 119.753 121.223 -0.308 0.000 2.261 72 L HA -0.144 4.195 4.340 -0.001 0.000 0.216 72 L C 2.008 178.783 176.870 -0.157 0.000 1.114 72 L CA 1.287 56.035 54.840 -0.154 0.000 0.777 72 L CB -0.908 41.113 42.059 -0.062 0.000 0.910 72 L HN 0.009 nan 8.230 nan 0.000 0.440 73 S N -1.739 113.786 115.700 -0.291 0.000 2.501 73 S HA -0.018 4.451 4.470 -0.001 0.000 0.220 73 S C 1.604 175.989 174.600 -0.358 0.000 0.997 73 S CA 0.165 58.190 58.200 -0.291 0.000 0.919 73 S CB -0.061 63.028 63.200 -0.184 0.000 0.778 73 S HN 0.336 nan 8.310 nan 0.000 0.523 74 Y N 1.461 121.626 120.300 -0.225 0.000 2.395 74 Y HA 0.182 4.731 4.550 -0.002 0.000 0.293 74 Y C -1.844 173.958 175.900 -0.164 0.000 1.123 74 Y CA -1.597 56.391 58.100 -0.187 0.000 1.227 74 Y CB -2.018 36.368 38.460 -0.123 0.000 1.012 74 Y HN 0.161 nan 8.280 nan 0.000 0.552 75 P HA 0.034 nan 4.420 nan 0.000 0.268 75 P C 0.035 177.289 177.300 -0.078 0.000 1.204 75 P CA 0.768 63.860 63.100 -0.014 0.000 0.768 75 P CB 0.358 32.052 31.700 -0.011 0.000 0.842 76 D N -0.736 119.637 120.400 -0.045 0.000 3.041 76 D HA -0.122 4.517 4.640 -0.001 0.000 0.220 76 D C -0.468 175.782 176.300 -0.085 0.000 1.157 76 D CA 1.114 55.082 54.000 -0.054 0.000 0.876 76 D CB -1.998 38.779 40.800 -0.038 0.000 1.107 76 D HN 0.337 nan 8.370 nan 0.000 0.422 77 T N 0.807 115.303 114.554 -0.097 0.000 2.851 77 T HA 0.114 4.464 4.350 -0.001 0.000 0.298 77 T C 1.208 175.867 174.700 -0.069 0.000 0.977 77 T CA -0.128 61.906 62.100 -0.109 0.000 1.126 77 T CB 1.266 70.078 68.868 -0.093 0.000 0.916 77 T HN -0.017 nan 8.240 nan 0.000 0.529 78 D N 1.230 121.595 120.400 -0.058 0.000 2.338 78 D HA 0.156 4.795 4.640 -0.001 0.000 0.208 78 D C 0.363 176.626 176.300 -0.061 0.000 0.997 78 D CA 0.480 54.450 54.000 -0.051 0.000 0.880 78 D CB 0.803 41.582 40.800 -0.035 0.000 0.980 78 D HN 0.288 nan 8.370 nan 0.000 0.509 79 V N 1.047 120.932 119.914 -0.049 0.000 2.891 79 V HA 0.357 4.477 4.120 -0.001 0.000 0.304 79 V C -1.795 174.281 176.094 -0.031 0.000 1.171 79 V CA -0.736 61.533 62.300 -0.052 0.000 0.943 79 V CB 2.430 34.215 31.823 -0.062 0.000 1.037 79 V HN -0.183 nan 8.190 nan 0.000 0.427 80 I N 6.417 126.968 120.570 -0.031 0.000 2.339 80 I HA 0.419 4.588 4.170 -0.001 0.000 0.290 80 I C -0.120 175.983 176.117 -0.024 0.000 0.994 80 I CA -0.168 61.120 61.300 -0.018 0.000 1.191 80 I CB 1.615 39.602 38.000 -0.021 0.000 1.343 80 I HN 0.453 nan 8.210 nan 0.000 0.458 81 L N 7.183 128.380 121.223 -0.043 0.000 2.295 81 L HA 0.378 4.717 4.340 -0.001 0.000 0.288 81 L C -0.123 176.703 176.870 -0.072 0.000 1.079 81 L CA -0.009 54.778 54.840 -0.089 0.000 0.830 81 L CB 0.536 42.493 42.059 -0.170 0.000 1.200 81 L HN 0.594 nan 8.230 nan 0.000 0.438 82 M N 4.148 123.726 119.600 -0.036 0.000 2.061 82 M HA 0.300 4.779 4.480 -0.001 0.000 0.346 82 M C -0.915 175.387 176.300 0.003 0.000 1.112 82 M CA -0.380 54.907 55.300 -0.021 0.000 1.021 82 M CB 0.639 33.277 32.600 0.062 0.000 1.530 82 M HN 0.589 nan 8.290 nan 0.000 0.437 83 C N 5.604 124.861 119.300 -0.070 0.000 2.358 83 C HA 0.729 5.188 4.460 -0.001 0.000 0.342 83 C C -0.092 174.938 174.990 0.067 0.000 1.234 83 C CA -0.916 58.061 59.018 -0.067 0.000 1.969 83 C CB -0.218 27.434 27.740 -0.146 0.000 2.346 83 C HN 0.834 nan 8.230 nan 0.000 0.525 84 F N 0.179 120.132 119.950 0.004 0.000 2.661 84 F HA 0.845 5.371 4.527 -0.001 0.000 0.347 84 F C -0.115 175.701 175.800 0.027 0.000 1.086 84 F CA -1.218 56.803 58.000 0.035 0.000 1.016 84 F CB 0.845 39.889 39.000 0.073 0.000 1.368 84 F HN 0.436 nan 8.300 nan 0.000 0.505 85 S N 0.491 116.229 115.700 0.064 0.000 2.502 85 S HA 0.479 4.948 4.470 -0.001 0.000 0.304 85 S C 0.699 175.364 174.600 0.108 0.000 1.097 85 S CA -0.605 57.557 58.200 -0.064 0.000 1.045 85 S CB 0.817 64.022 63.200 0.009 0.000 1.019 85 S HN 0.693 nan 8.310 nan 0.000 0.481 86 I N 3.122 123.692 120.570 0.000 0.000 2.236 86 I HA -0.200 3.969 4.170 -0.001 0.000 0.249 86 I C 2.131 178.325 176.117 0.128 0.000 1.102 86 I CA 1.717 63.101 61.300 0.139 0.000 1.365 86 I CB -0.132 37.904 38.000 0.060 0.000 1.051 86 I HN 0.799 nan 8.210 nan 0.000 0.420 87 D N -0.907 119.540 120.400 0.078 0.000 2.338 87 D HA -0.041 4.599 4.640 -0.001 0.000 0.239 87 D C 0.571 176.918 176.300 0.078 0.000 1.095 87 D CA 0.366 54.406 54.000 0.067 0.000 0.888 87 D CB 0.077 40.907 40.800 0.051 0.000 0.899 87 D HN 0.185 nan 8.370 nan 0.000 0.525 88 S N 0.414 116.183 115.700 0.116 0.000 2.381 88 S HA 0.359 4.829 4.470 -0.001 0.000 0.193 88 S C -2.326 172.359 174.600 0.141 0.000 1.287 88 S CA -1.067 57.202 58.200 0.115 0.000 1.199 88 S CB 1.524 64.793 63.200 0.115 0.000 1.214 88 S HN -0.231 nan 8.310 nan 0.000 0.444 89 P HA -0.041 nan 4.420 nan 0.000 0.223 89 P C 0.489 177.816 177.300 0.045 0.000 1.144 89 P CA 0.931 64.067 63.100 0.060 0.000 0.783 89 P CB 0.165 31.883 31.700 0.031 0.000 0.771 90 D N -0.812 119.626 120.400 0.063 0.000 2.097 90 D HA -0.134 4.506 4.640 -0.001 0.000 0.197 90 D C 2.154 178.509 176.300 0.092 0.000 0.984 90 D CA 1.821 55.857 54.000 0.060 0.000 0.826 90 D CB -0.868 39.969 40.800 0.061 0.000 0.973 90 D HN 0.183 nan 8.370 nan 0.000 0.460 91 S N 0.349 116.134 115.700 0.141 0.000 2.383 91 S HA -0.182 4.287 4.470 -0.001 0.000 0.229 91 S C 2.004 176.727 174.600 0.206 0.000 1.030 91 S CA 0.759 59.086 58.200 0.212 0.000 1.002 91 S CB -0.632 62.716 63.200 0.247 0.000 0.829 91 S HN 0.241 nan 8.310 nan 0.000 0.467 92 L N 1.794 123.073 121.223 0.094 0.000 2.056 92 L HA 0.060 4.400 4.340 -0.001 0.000 0.207 92 L C 2.556 179.364 176.870 -0.104 0.000 1.078 92 L CA 2.080 56.805 54.840 -0.191 0.000 0.749 92 L CB -0.764 40.985 42.059 -0.516 0.000 0.901 92 L HN 0.243 nan 8.230 nan 0.000 0.433 93 E N -0.006 120.169 120.200 -0.042 0.000 2.153 93 E HA -0.239 4.110 4.350 -0.001 0.000 0.194 93 E C 1.829 178.434 176.600 0.008 0.000 0.988 93 E CA 1.172 57.555 56.400 -0.027 0.000 0.811 93 E CB -0.354 29.336 29.700 -0.018 0.000 0.746 93 E HN 0.470 nan 8.360 nan 0.000 0.466 94 N N -0.233 118.505 118.700 0.064 0.000 2.550 94 N HA -0.035 4.704 4.740 -0.001 0.000 0.186 94 N C 1.085 176.702 175.510 0.178 0.000 1.110 94 N CA 0.233 53.336 53.050 0.088 0.000 0.912 94 N CB 0.023 38.611 38.487 0.169 0.000 0.968 94 N HN 0.211 nan 8.380 nan 0.000 0.448 95 I N 1.479 122.161 120.570 0.187 0.000 2.110 95 I HA -0.128 4.041 4.170 -0.001 0.000 0.236 95 I C -0.731 175.464 176.117 0.130 0.000 1.068 95 I CA 1.414 62.849 61.300 0.226 0.000 1.333 95 I CB -2.141 35.929 38.000 0.117 0.000 1.054 95 I HN 0.059 nan 8.210 nan 0.000 0.402 96 P HA -0.112 nan 4.420 nan 0.000 0.225 96 P C 1.341 178.634 177.300 -0.010 0.000 1.156 96 P CA 1.312 64.422 63.100 0.016 0.000 0.787 96 P CB 0.248 31.941 31.700 -0.012 0.000 0.802 97 E N 0.812 120.995 120.200 -0.029 0.000 2.030 97 E HA -0.100 4.249 4.350 -0.001 0.000 0.189 97 E C 2.150 178.669 176.600 -0.136 0.000 0.974 97 E CA 1.352 57.709 56.400 -0.071 0.000 0.807 97 E CB -0.255 29.404 29.700 -0.068 0.000 0.771 97 E HN 0.058 nan 8.360 nan 0.000 0.451 98 K N -1.678 118.577 120.400 -0.241 0.000 2.225 98 K HA 0.068 4.387 4.320 -0.001 0.000 0.204 98 K C 1.939 178.293 176.600 -0.410 0.000 1.047 98 K CA 0.446 56.445 56.287 -0.481 0.000 0.970 98 K CB -0.280 31.685 32.500 -0.891 0.000 0.939 98 K HN 0.129 nan 8.250 nan 0.000 0.472 99 W N 0.837 122.175 121.300 0.063 0.000 2.481 99 W HA 0.026 4.686 4.660 -0.001 0.000 0.293 99 W C 2.119 178.674 176.519 0.059 0.000 1.201 99 W CA 0.670 58.063 57.345 0.080 0.000 1.328 99 W CB -0.289 29.224 29.460 0.087 0.000 1.112 99 W HN 0.037 nan 8.180 nan 0.000 0.546 100 T N 1.597 116.288 114.554 0.228 0.000 2.643 100 T HA -0.161 4.188 4.350 -0.001 0.000 0.264 100 T C -0.427 174.326 174.700 0.089 0.000 1.045 100 T CA 1.982 64.163 62.100 0.135 0.000 1.155 100 T CB -1.758 67.162 68.868 0.088 0.000 0.863 100 T HN -0.042 nan 8.240 nan 0.000 0.420 101 P HA -0.140 nan 4.420 nan 0.000 0.216 101 P C 1.403 178.742 177.300 0.066 0.000 1.153 101 P CA 1.404 64.523 63.100 0.031 0.000 0.858 101 P CB -0.017 31.677 31.700 -0.009 0.000 0.789 102 E N -0.193 120.076 120.200 0.115 0.000 2.051 102 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 102 E C 2.023 178.765 176.600 0.236 0.000 0.991 102 E CA 1.051 57.599 56.400 0.248 0.000 0.799 102 E CB -0.348 29.555 29.700 0.338 0.000 0.748 102 E HN -0.075 nan 8.360 nan 0.000 0.449 103 V N 1.075 121.054 119.914 0.109 0.000 2.427 103 V HA -0.209 3.910 4.120 -0.001 0.000 0.248 103 V C 2.150 178.218 176.094 -0.044 0.000 1.051 103 V CA 1.872 64.132 62.300 -0.067 0.000 1.048 103 V CB -0.292 31.516 31.823 -0.024 0.000 0.666 103 V HN 0.236 nan 8.190 nan 0.000 0.456 104 K N -0.872 119.532 120.400 0.007 0.000 2.217 104 K HA -0.172 4.148 4.320 -0.001 0.000 0.202 104 K C 2.098 178.676 176.600 -0.037 0.000 1.051 104 K CA 1.391 57.670 56.287 -0.013 0.000 0.952 104 K CB -0.229 32.274 32.500 0.004 0.000 0.736 104 K HN 0.599 nan 8.250 nan 0.000 0.453 105 H N -0.152 118.841 119.070 -0.128 0.000 2.326 105 H HA -0.079 4.476 4.556 -0.002 0.000 0.301 105 H C 1.305 176.444 175.328 -0.316 0.000 1.081 105 H CA 1.792 57.676 56.048 -0.273 0.000 1.334 105 H CB 0.045 29.547 29.762 -0.434 0.000 1.385 105 H HN 0.066 nan 8.280 nan 0.000 0.504 106 F N -1.227 118.656 119.950 -0.110 0.000 2.698 106 F HA 0.190 4.718 4.527 0.000 0.000 0.295 106 F C 0.966 176.669 175.800 -0.161 0.000 1.124 106 F CA 0.125 58.048 58.000 -0.127 0.000 1.426 106 F CB 0.471 39.511 39.000 0.066 0.000 1.120 106 F HN 0.147 nan 8.300 nan 0.000 0.583 107 C N 2.026 121.302 119.300 -0.041 0.000 3.290 107 C HA 0.331 4.790 4.460 -0.001 0.000 0.206 107 C C -2.277 172.672 174.990 -0.068 0.000 1.639 107 C CA -1.593 57.384 59.018 -0.069 0.000 1.408 107 C CB -0.940 26.722 27.740 -0.130 0.000 2.197 107 C HN -0.041 nan 8.230 nan 0.000 0.508 108 P HA 0.152 nan 4.420 nan 0.000 0.271 108 P C 0.290 177.564 177.300 -0.044 0.000 1.216 108 P CA 1.045 64.108 63.100 -0.061 0.000 0.771 108 P CB 0.484 32.138 31.700 -0.077 0.000 0.864 109 N N -1.086 117.595 118.700 -0.032 0.000 2.909 109 N HA -0.118 4.622 4.740 -0.001 0.000 0.242 109 N C -0.367 175.124 175.510 -0.031 0.000 0.975 109 N CA 0.655 53.691 53.050 -0.024 0.000 0.921 109 N CB -1.896 36.577 38.487 -0.024 0.000 1.112 109 N HN 0.237 nan 8.380 nan 0.000 0.581 110 V N 3.066 122.957 119.914 -0.039 0.000 2.488 110 V HA 0.244 4.363 4.120 -0.001 0.000 0.277 110 V C -1.482 174.587 176.094 -0.042 0.000 1.046 110 V CA -0.994 61.276 62.300 -0.050 0.000 0.986 110 V CB 1.133 32.921 31.823 -0.058 0.000 0.989 110 V HN 0.001 nan 8.190 nan 0.000 0.475 111 P HA 0.239 nan 4.420 nan 0.000 0.268 111 P C -0.763 176.528 177.300 -0.015 0.000 1.205 111 P CA 0.113 63.182 63.100 -0.051 0.000 0.771 111 P CB 0.817 32.394 31.700 -0.205 0.000 0.858 112 I N 3.709 124.311 120.570 0.053 0.000 2.406 112 I HA 0.378 4.547 4.170 -0.001 0.000 0.290 112 I C 0.645 176.833 176.117 0.118 0.000 0.999 112 I CA -1.069 60.269 61.300 0.063 0.000 1.124 112 I CB 1.658 39.698 38.000 0.067 0.000 1.289 112 I HN 0.302 nan 8.210 nan 0.000 0.441 113 I N 6.209 126.828 120.570 0.083 0.000 2.336 113 I HA 0.465 4.634 4.170 -0.001 0.000 0.292 113 I C -1.039 175.126 176.117 0.080 0.000 0.991 113 I CA -0.630 60.729 61.300 0.099 0.000 1.227 113 I CB 1.325 39.366 38.000 0.067 0.000 1.366 113 I HN 0.466 nan 8.210 nan 0.000 0.466 114 L N 8.368 129.684 121.223 0.154 0.000 2.313 114 L HA 0.474 4.814 4.340 -0.001 0.000 0.282 114 L C -0.749 176.225 176.870 0.172 0.000 1.092 114 L CA 0.078 55.059 54.840 0.235 0.000 0.831 114 L CB 1.165 43.441 42.059 0.363 0.000 1.159 114 L HN 0.547 nan 8.230 nan 0.000 0.442 115 V N 4.847 124.800 119.914 0.064 0.000 2.384 115 V HA 0.588 4.707 4.120 -0.001 0.000 0.287 115 V C 0.615 176.481 176.094 -0.380 0.000 1.020 115 V CA -0.484 61.714 62.300 -0.169 0.000 0.850 115 V CB 1.348 33.040 31.823 -0.219 0.000 0.987 115 V HN 0.890 nan 8.190 nan 0.000 0.436 116 G N 3.596 112.064 108.800 -0.554 0.000 2.404 116 G HA2 0.312 4.272 3.960 -0.001 0.000 0.316 116 G HA3 0.312 4.272 3.960 -0.001 0.000 0.316 116 G C -0.323 174.241 174.900 -0.559 0.000 1.074 116 G CA -0.365 44.136 45.100 -0.998 0.000 0.989 116 G HN 0.703 nan 8.290 nan 0.000 0.430 117 N N 1.511 119.904 118.700 -0.511 0.000 2.458 117 N HA 0.259 4.999 4.740 -0.001 0.000 0.271 117 N C 0.157 175.547 175.510 -0.201 0.000 1.210 117 N CA -0.709 52.173 53.050 -0.280 0.000 0.978 117 N CB 0.566 38.923 38.487 -0.216 0.000 1.206 117 N HN 0.310 nan 8.380 nan 0.000 0.536 118 K N -0.099 120.223 120.400 -0.130 0.000 3.071 118 K HA -0.216 4.103 4.320 -0.001 0.000 0.265 118 K C 0.746 177.305 176.600 -0.069 0.000 1.060 118 K CA 0.933 57.169 56.287 -0.085 0.000 0.767 118 K CB -1.014 31.454 32.500 -0.054 0.000 1.241 118 K HN 0.670 nan 8.250 nan 0.000 0.486 119 K N 0.178 120.530 120.400 -0.081 0.000 2.209 119 K HA -0.192 4.127 4.320 -0.001 0.000 0.204 119 K C 1.101 177.681 176.600 -0.034 0.000 1.048 119 K CA 1.793 58.052 56.287 -0.047 0.000 0.940 119 K CB -0.082 32.388 32.500 -0.049 0.000 0.729 119 K HN 0.412 nan 8.250 nan 0.000 0.451 120 D N 0.851 121.220 120.400 -0.051 0.000 2.403 120 D HA -0.149 4.490 4.640 -0.001 0.000 0.227 120 D C 1.193 177.478 176.300 -0.025 0.000 0.995 120 D CA 0.604 54.576 54.000 -0.047 0.000 0.928 120 D CB 0.079 40.834 40.800 -0.076 0.000 0.887 120 D HN 0.244 nan 8.370 nan 0.000 0.529 121 L N -0.297 120.919 121.223 -0.013 0.000 2.693 121 L HA 0.245 4.584 4.340 -0.001 0.000 0.235 121 L C 2.258 179.138 176.870 0.018 0.000 1.127 121 L CA -0.013 54.833 54.840 0.010 0.000 0.914 121 L CB -0.359 41.711 42.059 0.019 0.000 1.193 121 L HN -0.095 nan 8.230 nan 0.000 0.502 122 R N 0.325 120.833 120.500 0.014 0.000 2.105 122 R HA -0.068 4.271 4.340 -0.001 0.000 0.239 122 R C 0.795 177.107 176.300 0.019 0.000 1.135 122 R CA 1.608 57.721 56.100 0.023 0.000 0.967 122 R CB 0.046 30.361 30.300 0.026 0.000 0.861 122 R HN 0.283 nan 8.270 nan 0.000 0.442 123 N N 0.623 119.332 118.700 0.014 0.000 2.351 123 N HA 0.008 4.748 4.740 -0.001 0.000 0.254 123 N C -1.202 174.317 175.510 0.015 0.000 1.241 123 N CA -0.221 52.837 53.050 0.013 0.000 0.883 123 N CB 0.622 39.115 38.487 0.010 0.000 1.202 123 N HN 0.204 nan 8.380 nan 0.000 0.512 124 D N 1.143 121.556 120.400 0.022 0.000 2.424 124 D HA 0.006 4.645 4.640 -0.001 0.000 0.244 124 D C 1.281 177.606 176.300 0.040 0.000 1.134 124 D CA 0.297 54.318 54.000 0.036 0.000 0.881 124 D CB 1.237 42.069 40.800 0.054 0.000 1.191 124 D HN -0.004 nan 8.370 nan 0.000 0.445 125 E N 1.796 122.026 120.200 0.051 0.000 2.047 125 E HA -0.226 4.123 4.350 -0.001 0.000 0.191 125 E C 1.611 178.247 176.600 0.060 0.000 0.987 125 E CA 0.727 57.156 56.400 0.047 0.000 0.799 125 E CB -0.125 29.604 29.700 0.047 0.000 0.752 125 E HN 0.657 nan 8.360 nan 0.000 0.449 126 H N 0.280 119.354 119.070 0.007 0.000 2.321 126 H HA -0.080 4.475 4.556 -0.001 0.000 0.300 126 H C 1.814 177.148 175.328 0.011 0.000 1.087 126 H CA 1.899 57.952 56.048 0.009 0.000 1.319 126 H CB 0.147 29.914 29.762 0.009 0.000 1.379 126 H HN 0.060 nan 8.280 nan 0.000 0.501 127 T N 0.841 115.364 114.554 -0.051 0.000 2.652 127 T HA -0.162 4.187 4.350 -0.001 0.000 0.267 127 T C 2.173 176.807 174.700 -0.110 0.000 1.039 127 T CA 1.645 63.690 62.100 -0.092 0.000 1.153 127 T CB -0.267 68.618 68.868 0.028 0.000 0.863 127 T HN 0.310 nan 8.240 nan 0.000 0.428 128 R N 0.523 120.991 120.500 -0.054 0.000 2.113 128 R HA -0.118 4.222 4.340 -0.001 0.000 0.244 128 R C 2.606 178.871 176.300 -0.059 0.000 1.142 128 R CA 1.716 57.792 56.100 -0.038 0.000 0.953 128 R CB -0.082 30.208 30.300 -0.016 0.000 0.860 128 R HN 0.257 nan 8.270 nan 0.000 0.438 129 R N -0.221 120.229 120.500 -0.085 0.000 2.073 129 R HA -0.043 4.296 4.340 -0.001 0.000 0.229 129 R C 2.252 178.491 176.300 -0.102 0.000 1.120 129 R CA 1.420 57.472 56.100 -0.079 0.000 0.967 129 R CB -0.057 30.202 30.300 -0.068 0.000 0.862 129 R HN 0.269 nan 8.270 nan 0.000 0.436 130 E N 0.298 120.388 120.200 -0.183 0.000 2.110 130 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 130 E C 1.818 178.366 176.600 -0.086 0.000 0.988 130 E CA 0.917 57.217 56.400 -0.166 0.000 0.804 130 E CB -0.024 29.501 29.700 -0.292 0.000 0.745 130 E HN 0.140 nan 8.360 nan 0.000 0.458 131 L N 0.679 121.858 121.223 -0.074 0.000 2.093 131 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 131 L C 2.285 179.141 176.870 -0.025 0.000 1.085 131 L CA 1.446 56.266 54.840 -0.034 0.000 0.755 131 L CB -1.072 40.974 42.059 -0.020 0.000 0.904 131 L HN -0.011 nan 8.230 nan 0.000 0.435 132 A N -1.187 121.615 122.820 -0.030 0.000 2.067 132 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 132 A C 2.171 179.745 177.584 -0.018 0.000 1.158 132 A CA 1.002 53.027 52.037 -0.021 0.000 0.661 132 A CB -0.369 18.619 19.000 -0.021 0.000 0.801 132 A HN 0.325 nan 8.150 nan 0.000 0.452 133 K N -1.256 119.131 120.400 -0.023 0.000 2.211 133 K HA -0.014 4.305 4.320 -0.001 0.000 0.203 133 K C 1.068 177.662 176.600 -0.010 0.000 1.050 133 K CA 1.177 57.454 56.287 -0.016 0.000 0.945 133 K CB -0.156 32.333 32.500 -0.018 0.000 0.732 133 K HN 0.518 nan 8.250 nan 0.000 0.451 134 M N 0.462 120.056 119.600 -0.009 0.000 2.560 134 M HA 0.079 4.559 4.480 -0.001 0.000 0.297 134 M C -0.296 176.002 176.300 -0.004 0.000 1.201 134 M CA 0.113 55.411 55.300 -0.004 0.000 0.973 134 M CB 0.291 32.891 32.600 -0.001 0.000 1.401 134 M HN -0.054 nan 8.290 nan 0.000 0.497 135 K N 0.635 121.032 120.400 -0.006 0.000 3.129 135 K HA -0.219 4.100 4.320 -0.001 0.000 0.273 135 K C -0.964 175.633 176.600 -0.004 0.000 1.123 135 K CA 0.785 57.069 56.287 -0.005 0.000 0.800 135 K CB -0.736 31.761 32.500 -0.005 0.000 1.238 135 K HN 0.547 nan 8.250 nan 0.000 0.492 136 Q N -0.008 119.789 119.800 -0.004 0.000 2.458 136 Q HA 0.459 4.799 4.340 -0.001 0.000 0.282 136 Q C -0.853 175.147 176.000 -0.001 0.000 1.106 136 Q CA -0.953 54.849 55.803 -0.000 0.000 0.814 136 Q CB 2.104 30.845 28.738 0.004 0.000 1.425 136 Q HN 0.401 nan 8.270 nan 0.000 0.437 137 E N -0.583 119.620 120.200 0.005 0.000 2.429 137 E HA 0.589 4.938 4.350 -0.001 0.000 0.276 137 E C -2.779 173.834 176.600 0.022 0.000 0.953 137 E CA -2.323 54.081 56.400 0.008 0.000 0.787 137 E CB 1.528 31.231 29.700 0.006 0.000 1.307 137 E HN 0.145 nan 8.360 nan 0.000 0.458 138 P HA -0.044 nan 4.420 nan 0.000 0.269 138 P C -0.536 176.803 177.300 0.065 0.000 1.211 138 P CA -0.291 62.840 63.100 0.050 0.000 0.781 138 P CB 0.379 32.105 31.700 0.043 0.000 0.877 139 V N 2.741 122.720 119.914 0.109 0.000 2.572 139 V HA 0.028 4.147 4.120 -0.001 0.000 0.291 139 V C 0.914 177.080 176.094 0.119 0.000 1.039 139 V CA 0.149 62.526 62.300 0.129 0.000 1.055 139 V CB -0.222 31.758 31.823 0.262 0.000 0.969 139 V HN 0.428 nan 8.190 nan 0.000 0.482 140 K N 5.889 126.333 120.400 0.074 0.000 2.185 140 K HA 0.253 4.572 4.320 -0.001 0.000 0.271 140 K C -1.662 174.988 176.600 0.084 0.000 1.013 140 K CA -1.498 54.827 56.287 0.062 0.000 0.943 140 K CB 0.838 33.354 32.500 0.026 0.000 0.998 140 K HN 0.309 nan 8.250 nan 0.000 0.468 141 P HA -0.185 nan 4.420 nan 0.000 0.217 141 P C 0.299 177.614 177.300 0.025 0.000 1.148 141 P CA 1.413 64.597 63.100 0.141 0.000 0.828 141 P CB 0.272 32.049 31.700 0.128 0.000 0.783 142 E N -0.436 119.757 120.200 -0.011 0.000 2.152 142 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 142 E C 1.929 178.460 176.600 -0.116 0.000 0.983 142 E CA 0.855 57.217 56.400 -0.063 0.000 0.818 142 E CB -0.555 29.124 29.700 -0.036 0.000 0.758 142 E HN 0.366 nan 8.360 nan 0.000 0.467 143 E N 0.396 120.539 120.200 -0.095 0.000 2.031 143 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 143 E C 2.238 178.696 176.600 -0.236 0.000 0.994 143 E CA 1.209 57.530 56.400 -0.132 0.000 0.800 143 E CB -0.408 29.237 29.700 -0.092 0.000 0.752 143 E HN 0.368 nan 8.360 nan 0.000 0.447 144 G N 0.796 109.447 108.800 -0.248 0.000 2.476 144 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.218 144 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.218 144 G C 1.590 175.923 174.900 -0.944 0.000 1.164 144 G CA 1.126 45.934 45.100 -0.487 0.000 0.768 144 G HN 0.115 nan 8.290 nan 0.000 0.560 145 R N 0.047 120.035 120.500 -0.853 0.000 2.075 145 R HA -0.043 4.297 4.340 -0.001 0.000 0.232 145 R C 2.229 178.350 176.300 -0.299 0.000 1.126 145 R CA 1.473 57.220 56.100 -0.589 0.000 0.963 145 R CB -0.220 29.909 30.300 -0.285 0.000 0.858 145 R HN 0.254 nan 8.270 nan 0.000 0.435 146 D N 0.247 120.509 120.400 -0.230 0.000 2.104 146 D HA -0.216 4.423 4.640 -0.001 0.000 0.194 146 D C 1.764 177.977 176.300 -0.144 0.000 0.994 146 D CA 1.460 55.370 54.000 -0.150 0.000 0.830 146 D CB -0.112 40.615 40.800 -0.123 0.000 0.959 146 D HN 0.179 nan 8.370 nan 0.000 0.452 147 M N 1.107 120.595 119.600 -0.187 0.000 2.202 147 M HA -0.112 4.368 4.480 -0.001 0.000 0.262 147 M C 1.872 178.112 176.300 -0.101 0.000 1.063 147 M CA 1.236 56.441 55.300 -0.158 0.000 1.097 147 M CB -0.246 32.215 32.600 -0.232 0.000 1.382 147 M HN -0.019 nan 8.290 nan 0.000 0.413 148 A N -0.310 122.439 122.820 -0.118 0.000 1.930 148 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 148 A C 1.940 179.515 177.584 -0.016 0.000 1.175 148 A CA 1.886 53.911 52.037 -0.019 0.000 0.627 148 A CB -0.830 18.183 19.000 0.021 0.000 0.815 148 A HN 0.583 nan 8.150 nan 0.000 0.443 149 N N -0.369 118.300 118.700 -0.051 0.000 2.142 149 N HA -0.132 4.607 4.740 -0.001 0.000 0.186 149 N C 1.798 177.291 175.510 -0.027 0.000 1.023 149 N CA 1.468 54.497 53.050 -0.036 0.000 0.852 149 N CB -0.443 38.014 38.487 -0.049 0.000 0.998 149 N HN 0.636 nan 8.380 nan 0.000 0.424 150 R N 1.244 121.720 120.500 -0.040 0.000 2.091 150 R HA -0.039 4.300 4.340 -0.001 0.000 0.238 150 R C 1.755 178.047 176.300 -0.014 0.000 1.136 150 R CA 1.305 57.386 56.100 -0.032 0.000 0.959 150 R CB -0.269 30.003 30.300 -0.047 0.000 0.856 150 R HN 0.421 nan 8.270 nan 0.000 0.437 151 I N -2.636 117.932 120.570 -0.003 0.000 3.812 151 I HA 0.397 4.566 4.170 -0.001 0.000 0.320 151 I C 0.689 176.823 176.117 0.029 0.000 1.276 151 I CA 0.433 61.744 61.300 0.017 0.000 1.164 151 I CB 0.362 38.383 38.000 0.035 0.000 1.009 151 I HN 0.279 nan 8.210 nan 0.000 0.431 152 G N 1.832 110.646 108.800 0.024 0.000 2.221 152 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.265 152 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.265 152 G C 0.425 175.364 174.900 0.066 0.000 1.041 152 G CA 0.120 45.242 45.100 0.036 0.000 0.807 152 G HN 0.989 nan 8.290 nan 0.000 0.502 153 A N -0.820 122.044 122.820 0.073 0.000 2.483 153 A HA 0.577 4.896 4.320 -0.001 0.000 0.238 153 A C 1.074 178.745 177.584 0.145 0.000 1.070 153 A CA 0.795 52.901 52.037 0.116 0.000 0.770 153 A CB 0.227 19.301 19.000 0.123 0.000 1.008 153 A HN 1.163 nan 8.150 nan 0.000 0.497 154 F N 1.681 121.648 119.950 0.029 0.000 2.171 154 F HA 0.247 4.773 4.527 -0.002 0.000 0.300 154 F C 1.181 177.002 175.800 0.035 0.000 1.090 154 F CA 1.697 59.712 58.000 0.024 0.000 1.293 154 F CB -0.081 38.926 39.000 0.013 0.000 1.013 154 F HN 0.764 nan 8.300 nan 0.000 0.486 155 G N -2.239 106.596 108.800 0.058 0.000 2.576 155 G HA2 0.356 4.315 3.960 -0.001 0.000 0.290 155 G HA3 0.356 4.315 3.960 -0.001 0.000 0.290 155 G C -2.464 172.518 174.900 0.137 0.000 1.442 155 G CA -0.632 44.463 45.100 -0.008 0.000 0.792 155 G HN 0.011 nan 8.290 nan 0.000 0.491 156 Y N 1.068 121.360 120.300 -0.013 0.000 2.341 156 Y HA 0.813 5.362 4.550 -0.001 0.000 0.338 156 Y C -0.647 175.256 175.900 0.004 0.000 0.965 156 Y CA -1.378 56.733 58.100 0.018 0.000 1.108 156 Y CB 1.719 40.197 38.460 0.030 0.000 1.180 156 Y HN 0.444 nan 8.280 nan 0.000 0.458 157 M N 4.722 123.952 119.600 -0.616 0.000 2.602 157 M HA 0.435 4.914 4.480 -0.001 0.000 0.312 157 M C -1.023 174.797 176.300 -0.799 0.000 1.181 157 M CA -0.752 54.208 55.300 -0.566 0.000 0.910 157 M CB 2.107 34.525 32.600 -0.303 0.000 1.723 157 M HN 0.711 nan 8.290 nan 0.000 0.459 158 E N 0.907 120.797 120.200 -0.517 0.000 2.256 158 E HA 0.739 5.088 4.350 -0.001 0.000 0.267 158 E C -1.140 175.323 176.600 -0.228 0.000 0.892 158 E CA -0.662 55.520 56.400 -0.364 0.000 0.775 158 E CB 2.546 32.108 29.700 -0.230 0.000 1.207 158 E HN 0.914 nan 8.360 nan 0.000 0.420 159 C N -0.546 118.636 119.300 -0.196 0.000 3.272 159 C HA 0.825 5.284 4.460 -0.001 0.000 0.363 159 C C -1.256 173.659 174.990 -0.124 0.000 1.514 159 C CA -0.935 58.001 59.018 -0.138 0.000 1.185 159 C CB 1.073 28.741 27.740 -0.120 0.000 1.716 159 C HN 0.747 nan 8.230 nan 0.000 0.440 160 S N -0.387 115.250 115.700 -0.105 0.000 2.720 160 S HA 0.670 5.139 4.470 -0.001 0.000 0.278 160 S C 0.279 174.807 174.600 -0.121 0.000 1.172 160 S CA 0.265 58.395 58.200 -0.116 0.000 1.019 160 S CB 1.236 64.360 63.200 -0.127 0.000 1.049 160 S HN 2.386 nan 8.310 nan 0.000 0.483 161 A N 3.490 126.260 122.820 -0.084 0.000 1.986 161 A HA -0.103 4.216 4.320 -0.001 0.000 0.220 161 A C 1.944 179.353 177.584 -0.292 0.000 1.171 161 A CA 1.835 53.862 52.037 -0.017 0.000 0.640 161 A CB -0.694 18.382 19.000 0.126 0.000 0.811 161 A HN 0.792 nan 8.150 nan 0.000 0.451 162 K N -0.167 119.896 120.400 -0.562 0.000 1.971 162 K HA -0.140 4.179 4.320 -0.001 0.000 0.221 162 K C 2.072 178.145 176.600 -0.878 0.000 1.050 162 K CA 2.248 57.856 56.287 -1.132 0.000 0.967 162 K CB -1.057 31.111 32.500 -0.553 0.000 0.733 162 K HN 0.626 nan 8.250 nan 0.000 0.445 163 T N -1.327 112.979 114.554 -0.413 0.000 3.160 163 T HA 0.054 4.403 4.350 -0.001 0.000 0.257 163 T C 0.886 175.496 174.700 -0.150 0.000 1.147 163 T CA 0.750 62.709 62.100 -0.235 0.000 1.064 163 T CB -0.176 68.603 68.868 -0.147 0.000 0.949 163 T HN 0.367 nan 8.240 nan 0.000 0.526 164 K N 0.156 120.466 120.400 -0.151 0.000 3.529 164 K HA -0.196 4.124 4.320 -0.001 0.000 0.313 164 K C -0.456 176.127 176.600 -0.030 0.000 1.316 164 K CA 1.044 57.308 56.287 -0.039 0.000 0.988 164 K CB -1.528 30.981 32.500 0.016 0.000 1.252 164 K HN 0.587 nan 8.250 nan 0.000 0.438 165 D N 0.092 120.457 120.400 -0.058 0.000 2.417 165 D HA 0.155 4.794 4.640 -0.001 0.000 0.250 165 D C 1.239 177.512 176.300 -0.044 0.000 1.166 165 D CA 2.013 55.985 54.000 -0.046 0.000 0.881 165 D CB 0.517 41.282 40.800 -0.058 0.000 1.164 165 D HN 0.505 nan 8.370 nan 0.000 0.467 166 G N 2.479 111.261 108.800 -0.031 0.000 2.212 166 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.266 166 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.266 166 G C 1.272 176.159 174.900 -0.020 0.000 0.978 166 G CA 0.383 45.459 45.100 -0.040 0.000 0.632 166 G HN 0.495 nan 8.290 nan 0.000 0.537 167 V N 1.239 121.163 119.914 0.017 0.000 2.270 167 V HA -0.130 3.989 4.120 -0.001 0.000 0.245 167 V C 2.809 179.012 176.094 0.182 0.000 1.043 167 V CA 2.797 65.152 62.300 0.091 0.000 1.014 167 V CB -0.513 31.377 31.823 0.112 0.000 0.645 167 V HN 0.562 nan 8.190 nan 0.000 0.447 168 R N 0.088 120.669 120.500 0.134 0.000 2.103 168 R HA -0.267 4.072 4.340 -0.001 0.000 0.242 168 R C 2.224 178.604 176.300 0.133 0.000 1.142 168 R CA 2.307 58.493 56.100 0.143 0.000 0.960 168 R CB -0.221 30.127 30.300 0.079 0.000 0.858 168 R HN 0.555 nan 8.270 nan 0.000 0.439 169 E N -0.315 119.925 120.200 0.068 0.000 2.153 169 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 169 E C 1.920 178.525 176.600 0.008 0.000 0.988 169 E CA 1.306 57.725 56.400 0.032 0.000 0.811 169 E CB -0.016 29.682 29.700 -0.003 0.000 0.746 169 E HN 0.130 nan 8.360 nan 0.000 0.466 170 V N 0.044 119.940 119.914 -0.030 0.000 2.261 170 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 170 V C 1.724 177.693 176.094 -0.209 0.000 1.047 170 V CA 1.748 63.943 62.300 -0.176 0.000 1.015 170 V CB -0.441 31.189 31.823 -0.321 0.000 0.642 170 V HN 0.248 nan 8.190 nan 0.000 0.446 171 F N 0.218 120.169 119.950 0.001 0.000 2.325 171 F HA -0.069 4.457 4.527 -0.001 0.000 0.299 171 F C 2.382 178.198 175.800 0.027 0.000 1.090 171 F CA 1.327 59.337 58.000 0.016 0.000 1.392 171 F CB -0.319 38.695 39.000 0.023 0.000 1.053 171 F HN 0.195 nan 8.300 nan 0.000 0.521 172 E N -0.082 120.219 120.200 0.168 0.000 2.072 172 E HA -0.222 4.127 4.350 -0.001 0.000 0.190 172 E C 2.231 178.886 176.600 0.091 0.000 0.982 172 E CA 1.090 57.558 56.400 0.114 0.000 0.803 172 E CB -0.222 29.533 29.700 0.092 0.000 0.755 172 E HN 0.375 nan 8.360 nan 0.000 0.453 173 M N 0.627 120.273 119.600 0.077 0.000 2.159 173 M HA -0.167 4.312 4.480 -0.001 0.000 0.263 173 M C 2.213 178.579 176.300 0.110 0.000 1.063 173 M CA 1.686 57.057 55.300 0.118 0.000 1.110 173 M CB -0.030 32.627 32.600 0.095 0.000 1.374 173 M HN 0.132 nan 8.290 nan 0.000 0.411 174 A N -0.138 122.703 122.820 0.035 0.000 1.902 174 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 174 A C 2.062 179.644 177.584 -0.003 0.000 1.181 174 A CA 2.316 54.351 52.037 -0.004 0.000 0.623 174 A CB -1.284 17.690 19.000 -0.044 0.000 0.818 174 A HN 0.593 nan 8.150 nan 0.000 0.443 175 T N -0.522 114.059 114.554 0.045 0.000 2.777 175 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 175 T C 2.062 176.757 174.700 -0.008 0.000 1.040 175 T CA 1.398 63.518 62.100 0.033 0.000 1.141 175 T CB -0.218 68.691 68.868 0.068 0.000 0.868 175 T HN 0.481 nan 8.240 nan 0.000 0.444 176 R N 0.900 121.409 120.500 0.016 0.000 2.073 176 R HA -0.014 4.325 4.340 -0.001 0.000 0.234 176 R C 2.851 179.047 176.300 -0.173 0.000 1.134 176 R CA 1.352 57.459 56.100 0.012 0.000 0.952 176 R CB -0.528 29.857 30.300 0.140 0.000 0.850 176 R HN 0.372 nan 8.270 nan 0.000 0.433 177 A N 1.184 123.791 122.820 -0.355 0.000 1.908 177 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 177 A C 2.339 179.628 177.584 -0.491 0.000 1.181 177 A CA 1.812 53.294 52.037 -0.925 0.000 0.627 177 A CB -0.653 17.902 19.000 -0.740 0.000 0.818 177 A HN 0.428 nan 8.150 nan 0.000 0.445 178 A N -0.870 121.802 122.820 -0.246 0.000 2.070 178 A HA 0.072 4.391 4.320 -0.001 0.000 0.220 178 A C 2.006 179.520 177.584 -0.116 0.000 1.159 178 A CA 1.364 53.315 52.037 -0.143 0.000 0.656 178 A CB -0.402 18.558 19.000 -0.066 0.000 0.800 178 A HN 0.481 nan 8.150 nan 0.000 0.453 179 L N -1.048 120.105 121.223 -0.117 0.000 2.477 179 L HA 0.061 4.400 4.340 -0.001 0.000 0.220 179 L C 1.558 178.387 176.870 -0.070 0.000 1.106 179 L CA -0.021 54.779 54.840 -0.067 0.000 0.851 179 L CB -0.221 41.818 42.059 -0.034 0.000 0.994 179 L HN 0.598 nan 8.230 nan 0.000 0.462 180 Q N 0.000 119.727 119.800 -0.121 0.000 2.315 180 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 180 Q CA 0.000 55.754 55.803 -0.082 0.000 1.022 180 Q CB 0.000 28.647 28.738 -0.151 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481