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 3n0z_1_A DATA FIRST_RESID 5 DATA SEQUENCE FVGKYEVELK FRVMDLTTLH EQLVAQKATA FTLNNHEKDI YLDANGQDLA DATA SEQUENCE KQQISMVLRE MNPSGIRLWI VKGPGAERCE ASNIEDVSKV QSMLATLGYH DATA SEQUENCE PAFTIEKQRS IYFVGKFHIT VDHLTGLGDF AEIAIMTDDA TELDKLKAEC DATA SEQUENCE RDFANTFGLQ VDQQEPRSYR QLLGF 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.778 175.800 -0.037 0.000 0.967 5 F CA 0.000 57.997 58.000 -0.006 0.000 1.383 5 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 6 V N 1.410 121.349 119.914 0.043 0.000 2.406 6 V HA 0.910 4.982 4.120 -0.079 0.000 0.272 6 V C 0.551 176.638 176.094 -0.012 0.000 1.043 6 V CA 0.050 62.353 62.300 0.006 0.000 0.915 6 V CB 0.680 32.483 31.823 -0.032 0.000 0.988 6 V HN 0.568 nan 8.190 nan 0.000 0.466 7 G N 4.384 113.173 108.800 -0.018 0.000 2.356 7 G HA2 0.198 4.110 3.960 -0.079 0.000 0.300 7 G HA3 0.198 4.110 3.960 -0.079 0.000 0.300 7 G C -0.454 174.391 174.900 -0.093 0.000 1.331 7 G CA -0.607 44.474 45.100 -0.033 0.000 0.905 7 G HN 0.484 nan 8.290 nan 0.000 0.587 8 K N -1.013 119.290 120.400 -0.163 0.000 2.380 8 K HA 0.295 4.567 4.320 -0.079 0.000 0.198 8 K C -0.653 175.610 176.600 -0.562 0.000 1.070 8 K CA 0.378 56.429 56.287 -0.394 0.000 1.040 8 K CB 0.782 32.944 32.500 -0.563 0.000 0.903 8 K HN 0.404 nan 8.250 nan 0.000 0.549 9 Y N 0.711 120.984 120.300 -0.045 0.000 2.425 9 Y HA 0.302 4.801 4.550 -0.086 0.000 0.344 9 Y C -0.629 175.246 175.900 -0.041 0.000 0.969 9 Y CA -1.184 56.891 58.100 -0.042 0.000 1.052 9 Y CB 1.862 40.296 38.460 -0.044 0.000 1.215 9 Y HN -0.156 nan 8.280 nan 0.000 0.451 10 E N 2.690 122.960 120.200 0.117 0.000 2.141 10 E HA 0.477 4.779 4.350 -0.079 0.000 0.259 10 E C -1.633 174.998 176.600 0.051 0.000 0.883 10 E CA -0.570 55.865 56.400 0.058 0.000 0.744 10 E CB 1.160 30.895 29.700 0.058 0.000 1.150 10 E HN 0.499 nan 8.360 nan 0.000 0.420 11 V N 5.143 125.069 119.914 0.019 0.000 2.455 11 V HA 0.187 4.260 4.120 -0.079 0.000 0.273 11 V C -0.166 175.941 176.094 0.022 0.000 1.045 11 V CA -0.017 62.292 62.300 0.014 0.000 0.976 11 V CB 0.654 32.471 31.823 -0.009 0.000 0.993 11 V HN 0.665 nan 8.190 nan 0.000 0.475 12 E N 5.544 125.761 120.200 0.029 0.000 2.393 12 E HA 0.824 5.127 4.350 -0.079 0.000 0.273 12 E C -1.502 175.116 176.600 0.029 0.000 0.918 12 E CA -1.014 55.412 56.400 0.044 0.000 0.773 12 E CB 2.524 32.251 29.700 0.044 0.000 1.275 12 E HN 0.417 nan 8.360 nan 0.000 0.451 13 L N 1.333 122.592 121.223 0.060 0.000 2.409 13 L HA 0.533 4.825 4.340 -0.079 0.000 0.272 13 L C -0.724 176.116 176.870 -0.050 0.000 0.980 13 L CA -0.837 53.982 54.840 -0.034 0.000 0.826 13 L CB 2.054 44.155 42.059 0.069 0.000 1.268 13 L HN 0.502 nan 8.230 nan 0.000 0.407 14 K N 2.625 122.865 120.400 -0.267 0.000 2.207 14 K HA 0.751 5.023 4.320 -0.079 0.000 0.255 14 K C -1.625 174.756 176.600 -0.366 0.000 0.941 14 K CA -0.314 55.889 56.287 -0.140 0.000 0.825 14 K CB 1.347 33.773 32.500 -0.124 0.000 1.119 14 K HN 0.295 nan 8.250 nan 0.000 0.430 15 F N 1.591 121.644 119.950 0.172 0.000 2.578 15 F HA 0.468 4.978 4.527 -0.028 0.000 0.311 15 F C 0.205 176.134 175.800 0.215 0.000 1.094 15 F CA -1.112 56.984 58.000 0.160 0.000 0.923 15 F CB 1.766 40.825 39.000 0.098 0.000 1.230 15 F HN 0.261 nan 8.300 nan 0.000 0.450 16 R N 1.227 121.888 120.500 0.268 0.000 2.543 16 R HA 0.428 4.720 4.340 -0.079 0.000 0.277 16 R C -0.716 175.606 176.300 0.036 0.000 1.074 16 R CA -0.498 55.581 56.100 -0.036 0.000 1.076 16 R CB 1.480 31.704 30.300 -0.126 0.000 0.993 16 R HN 0.503 nan 8.270 nan 0.000 0.459 17 V N 4.562 124.445 119.914 -0.052 0.000 2.398 17 V HA 0.155 4.228 4.120 -0.079 0.000 0.286 17 V C 0.703 176.785 176.094 -0.019 0.000 1.026 17 V CA -0.568 61.735 62.300 0.006 0.000 0.868 17 V CB 1.525 33.378 31.823 0.050 0.000 0.982 17 V HN 0.749 nan 8.190 nan 0.000 0.443 18 M N 3.742 123.340 119.600 -0.003 0.000 2.447 18 M HA 0.326 4.759 4.480 -0.079 0.000 0.266 18 M C 0.381 176.685 176.300 0.007 0.000 1.120 18 M CA 0.805 56.103 55.300 -0.004 0.000 1.166 18 M CB -0.642 31.957 32.600 -0.001 0.000 1.349 18 M HN 0.880 nan 8.290 nan 0.000 0.463 19 D N 0.467 120.873 120.400 0.010 0.000 2.421 19 D HA 0.334 4.927 4.640 -0.079 0.000 0.254 19 D C 0.678 177.000 176.300 0.037 0.000 1.238 19 D CA -0.083 53.928 54.000 0.018 0.000 0.919 19 D CB 1.324 42.126 40.800 0.003 0.000 1.152 19 D HN -0.020 nan 8.370 nan 0.000 0.552 20 L N 1.983 123.249 121.223 0.073 0.000 2.131 20 L HA -0.099 4.194 4.340 -0.079 0.000 0.210 20 L C 1.991 178.986 176.870 0.209 0.000 1.092 20 L CA 1.090 56.017 54.840 0.145 0.000 0.759 20 L CB -0.210 41.968 42.059 0.198 0.000 0.903 20 L HN 0.503 nan 8.230 nan 0.000 0.435 21 T N -1.335 113.292 114.554 0.122 0.000 2.708 21 T HA -0.185 4.118 4.350 -0.079 0.000 0.266 21 T C 1.859 176.593 174.700 0.056 0.000 1.037 21 T CA 1.964 64.120 62.100 0.094 0.000 1.146 21 T CB -0.274 68.616 68.868 0.037 0.000 0.865 21 T HN 0.343 nan 8.240 nan 0.000 0.435 22 T N 2.527 117.087 114.554 0.009 0.000 2.746 22 T HA 0.062 4.364 4.350 -0.079 0.000 0.267 22 T C 1.926 176.573 174.700 -0.089 0.000 1.039 22 T CA 0.599 62.670 62.100 -0.047 0.000 1.142 22 T CB -0.467 68.366 68.868 -0.058 0.000 0.866 22 T HN 0.174 nan 8.240 nan 0.000 0.444 23 L N 0.223 121.406 121.223 -0.066 0.000 2.013 23 L HA -0.236 4.056 4.340 -0.079 0.000 0.212 23 L C 2.447 179.209 176.870 -0.181 0.000 1.073 23 L CA 2.039 56.816 54.840 -0.106 0.000 0.753 23 L CB -0.414 41.585 42.059 -0.100 0.000 0.890 23 L HN 0.424 nan 8.230 nan 0.000 0.432 24 H N -0.572 118.473 119.070 -0.041 0.000 2.423 24 H HA -0.143 4.367 4.556 -0.077 0.000 0.297 24 H C 2.169 177.445 175.328 -0.087 0.000 1.075 24 H CA 1.621 57.632 56.048 -0.061 0.000 1.342 24 H CB 0.209 29.958 29.762 -0.022 0.000 1.395 24 H HN 0.444 nan 8.280 nan 0.000 0.530 25 E N 0.541 120.738 120.200 -0.005 0.000 2.047 25 E HA -0.186 4.116 4.350 -0.079 0.000 0.191 25 E C 2.107 178.599 176.600 -0.180 0.000 0.987 25 E CA 0.841 57.199 56.400 -0.071 0.000 0.799 25 E CB -0.018 29.640 29.700 -0.070 0.000 0.752 25 E HN 0.542 nan 8.360 nan 0.000 0.449 26 Q N 0.645 120.265 119.800 -0.299 0.000 2.096 26 Q HA -0.234 4.058 4.340 -0.079 0.000 0.208 26 Q C 2.329 177.970 176.000 -0.599 0.000 0.993 26 Q CA 1.409 56.829 55.803 -0.638 0.000 0.862 26 Q CB -0.284 27.869 28.738 -0.974 0.000 0.915 26 Q HN 0.310 nan 8.270 nan 0.000 0.416 27 L N -0.402 120.660 121.223 -0.268 0.000 1.961 27 L HA -0.212 4.081 4.340 -0.079 0.000 0.210 27 L C 2.416 179.271 176.870 -0.026 0.000 1.072 27 L CA 0.979 55.796 54.840 -0.039 0.000 0.749 27 L CB -0.609 41.345 42.059 -0.175 0.000 0.889 27 L HN 0.102 nan 8.230 nan 0.000 0.432 28 V N 0.185 120.077 119.914 -0.037 0.000 2.250 28 V HA -0.402 3.670 4.120 -0.079 0.000 0.250 28 V C 2.754 178.844 176.094 -0.006 0.000 1.060 28 V CA 2.017 64.319 62.300 0.003 0.000 1.030 28 V CB -1.180 30.647 31.823 0.007 0.000 0.643 28 V HN 0.559 nan 8.190 nan 0.000 0.445 29 A N -0.332 122.453 122.820 -0.057 0.000 1.881 29 A HA -0.332 3.940 4.320 -0.079 0.000 0.219 29 A C 2.054 179.625 177.584 -0.023 0.000 1.215 29 A CA 2.301 54.300 52.037 -0.063 0.000 0.648 29 A CB -0.680 18.242 19.000 -0.130 0.000 0.832 29 A HN 0.660 nan 8.150 nan 0.000 0.455 30 Q N -0.883 118.905 119.800 -0.021 0.000 2.541 30 Q HA -0.047 4.245 4.340 -0.079 0.000 0.215 30 Q C -0.359 175.725 176.000 0.140 0.000 0.977 30 Q CA 0.802 56.652 55.803 0.079 0.000 0.934 30 Q CB 0.011 28.849 28.738 0.168 0.000 0.988 30 Q HN 0.574 nan 8.270 nan 0.000 0.521 31 K N -1.079 119.384 120.400 0.106 0.000 3.192 31 K HA -0.149 4.124 4.320 -0.079 0.000 0.278 31 K C -0.245 176.458 176.600 0.172 0.000 1.164 31 K CA 0.777 57.137 56.287 0.122 0.000 0.816 31 K CB -2.331 30.235 32.500 0.109 0.000 1.256 31 K HN 0.390 nan 8.250 nan 0.000 0.497 32 A N 0.930 123.868 122.820 0.198 0.000 2.565 32 A HA 0.191 4.463 4.320 -0.079 0.000 0.237 32 A C 0.598 178.358 177.584 0.293 0.000 1.053 32 A CA 0.817 53.012 52.037 0.263 0.000 0.755 32 A CB 0.245 19.380 19.000 0.225 0.000 0.980 32 A HN 0.218 nan 8.150 nan 0.000 0.506 33 T N 2.214 116.955 114.554 0.312 0.000 2.771 33 T HA 0.504 4.807 4.350 -0.079 0.000 0.291 33 T C 0.527 175.352 174.700 0.208 0.000 0.954 33 T CA 0.478 62.731 62.100 0.254 0.000 1.045 33 T CB 0.873 69.895 68.868 0.256 0.000 0.917 33 T HN 1.036 nan 8.240 nan 0.000 0.484 34 A N 3.527 126.420 122.820 0.121 0.000 2.409 34 A HA 0.496 4.769 4.320 -0.079 0.000 0.262 34 A C 0.464 177.933 177.584 -0.191 0.000 1.113 34 A CA -0.432 51.501 52.037 -0.175 0.000 0.790 34 A CB -0.092 18.818 19.000 -0.150 0.000 1.046 34 A HN 1.004 nan 8.150 nan 0.000 0.496 35 F N 2.551 122.166 119.950 -0.558 0.000 2.289 35 F HA 0.194 4.673 4.527 -0.080 0.000 0.280 35 F C 1.129 176.761 175.800 -0.280 0.000 1.045 35 F CA 1.342 59.052 58.000 -0.484 0.000 1.236 35 F CB 0.386 38.850 39.000 -0.893 0.000 1.116 35 F HN 0.562 nan 8.300 nan 0.000 0.550 36 T N 0.441 114.720 114.554 -0.457 0.000 2.893 36 T HA 0.612 4.915 4.350 -0.079 0.000 0.293 36 T C -1.067 173.463 174.700 -0.283 0.000 1.027 36 T CA -0.700 61.144 62.100 -0.427 0.000 0.988 36 T CB 2.053 70.672 68.868 -0.415 0.000 1.043 36 T HN 0.130 nan 8.240 nan 0.000 0.461 37 L N 2.312 123.409 121.223 -0.209 0.000 2.386 37 L HA 0.559 4.852 4.340 -0.079 0.000 0.271 37 L C 0.260 177.097 176.870 -0.053 0.000 0.993 37 L CA -1.137 53.620 54.840 -0.138 0.000 0.819 37 L CB 1.699 43.691 42.059 -0.112 0.000 1.294 37 L HN 0.975 nan 8.230 nan 0.000 0.414 38 N N 2.245 120.948 118.700 0.006 0.000 2.705 38 N HA -0.241 4.452 4.740 -0.079 0.000 0.255 38 N C -0.672 174.859 175.510 0.034 0.000 1.008 38 N CA 0.457 53.531 53.050 0.040 0.000 0.742 38 N CB -0.811 37.699 38.487 0.039 0.000 0.906 38 N HN 0.684 nan 8.380 nan 0.000 0.541 39 N N 0.614 119.329 118.700 0.025 0.000 2.479 39 N HA 0.007 4.700 4.740 -0.079 0.000 0.285 39 N C -0.593 174.958 175.510 0.069 0.000 1.075 39 N CA -0.377 52.692 53.050 0.032 0.000 0.967 39 N CB 0.522 39.004 38.487 -0.010 0.000 1.137 39 N HN 0.345 nan 8.380 nan 0.000 0.472 40 H N 2.526 121.604 119.070 0.013 0.000 2.742 40 H HA 0.102 4.612 4.556 -0.077 0.000 0.302 40 H C -0.764 174.573 175.328 0.016 0.000 1.069 40 H CA 0.416 56.477 56.048 0.022 0.000 1.446 40 H CB 0.584 30.357 29.762 0.018 0.000 1.462 40 H HN 0.510 nan 8.280 nan 0.000 0.499 41 E N 5.078 125.007 120.200 -0.453 0.000 2.158 41 E HA 0.164 4.466 4.350 -0.079 0.000 0.271 41 E C -0.626 175.727 176.600 -0.412 0.000 0.911 41 E CA -0.777 55.442 56.400 -0.302 0.000 0.767 41 E CB 2.188 31.801 29.700 -0.144 0.000 1.120 41 E HN 0.456 nan 8.360 nan 0.000 0.405 42 K N 3.332 123.595 120.400 -0.228 0.000 2.339 42 K HA 0.208 4.481 4.320 -0.079 0.000 0.264 42 K C -1.348 175.227 176.600 -0.042 0.000 0.986 42 K CA -0.596 55.631 56.287 -0.099 0.000 0.866 42 K CB 0.851 33.371 32.500 0.035 0.000 1.103 42 K HN 0.321 nan 8.250 nan 0.000 0.441 43 D N 4.718 125.115 120.400 -0.005 0.000 2.381 43 D HA 0.302 4.895 4.640 -0.079 0.000 0.235 43 D C -0.365 175.943 176.300 0.013 0.000 1.068 43 D CA -0.267 53.722 54.000 -0.017 0.000 0.832 43 D CB 1.234 42.062 40.800 0.046 0.000 1.101 43 D HN 0.454 nan 8.370 nan 0.000 0.515 44 I N 2.981 123.508 120.570 -0.072 0.000 2.315 44 I HA 0.151 4.273 4.170 -0.079 0.000 0.291 44 I C -0.382 175.624 176.117 -0.185 0.000 1.006 44 I CA -0.669 60.580 61.300 -0.084 0.000 1.265 44 I CB 0.472 38.424 38.000 -0.079 0.000 1.387 44 I HN 0.166 nan 8.210 nan 0.000 0.475 45 Y N 6.738 126.759 120.300 -0.465 0.000 2.313 45 Y HA 0.494 4.993 4.550 -0.085 0.000 0.332 45 Y C 0.015 175.650 175.900 -0.441 0.000 1.071 45 Y CA -0.328 57.429 58.100 -0.571 0.000 1.169 45 Y CB 0.960 38.675 38.460 -1.242 0.000 1.192 45 Y HN 0.327 nan 8.280 nan 0.000 0.487 46 L N 3.670 124.820 121.223 -0.121 0.000 2.334 46 L HA 0.607 4.899 4.340 -0.079 0.000 0.276 46 L C -0.580 176.331 176.870 0.068 0.000 1.014 46 L CA -0.706 54.118 54.840 -0.026 0.000 0.815 46 L CB 1.780 43.828 42.059 -0.018 0.000 1.268 46 L HN 0.552 nan 8.230 nan 0.000 0.428 47 D N 0.282 120.776 120.400 0.157 0.000 2.615 47 D HA 0.609 5.202 4.640 -0.079 0.000 0.267 47 D C -1.098 175.355 176.300 0.255 0.000 1.236 47 D CA -0.300 53.848 54.000 0.246 0.000 0.839 47 D CB 2.514 43.429 40.800 0.192 0.000 1.380 47 D HN 0.570 nan 8.370 nan 0.000 0.433 48 A N 0.962 123.917 122.820 0.225 0.000 2.313 48 A HA 0.283 4.555 4.320 -0.079 0.000 0.261 48 A C 1.147 178.792 177.584 0.102 0.000 1.090 48 A CA -0.186 51.892 52.037 0.069 0.000 0.807 48 A CB 0.215 19.193 19.000 -0.036 0.000 1.055 48 A HN 0.596 nan 8.150 nan 0.000 0.492 49 N N 0.897 119.645 118.700 0.081 0.000 2.223 49 N HA -0.116 4.576 4.740 -0.079 0.000 0.185 49 N C 1.427 176.973 175.510 0.059 0.000 1.016 49 N CA 1.618 54.709 53.050 0.068 0.000 0.863 49 N CB -0.197 38.309 38.487 0.032 0.000 0.983 49 N HN 0.764 nan 8.380 nan 0.000 0.429 50 G N 0.162 108.994 108.800 0.053 0.000 3.262 50 G HA2 -0.031 3.881 3.960 -0.079 0.000 0.228 50 G HA3 -0.031 3.881 3.960 -0.079 0.000 0.228 50 G C 0.039 174.982 174.900 0.071 0.000 1.197 50 G CA -0.235 44.897 45.100 0.052 0.000 0.819 50 G HN 0.249 nan 8.290 nan 0.000 0.531 51 Q N 0.005 119.862 119.800 0.095 0.000 2.457 51 Q HA -0.211 4.082 4.340 -0.079 0.000 0.283 51 Q C 0.390 176.458 176.000 0.113 0.000 1.234 51 Q CA 0.644 56.518 55.803 0.118 0.000 0.877 51 Q CB -1.128 27.679 28.738 0.115 0.000 1.250 51 Q HN 0.481 nan 8.270 nan 0.000 0.481 52 D N 0.182 120.648 120.400 0.111 0.000 2.133 52 D HA -0.156 4.437 4.640 -0.079 0.000 0.195 52 D C 1.636 178.008 176.300 0.121 0.000 0.997 52 D CA 1.310 55.373 54.000 0.106 0.000 0.840 52 D CB 0.039 40.902 40.800 0.105 0.000 0.947 52 D HN 0.282 nan 8.370 nan 0.000 0.452 53 L N 0.788 122.104 121.223 0.156 0.000 2.072 53 L HA 0.014 4.307 4.340 -0.079 0.000 0.205 53 L C 2.486 179.424 176.870 0.113 0.000 1.079 53 L CA 1.302 56.221 54.840 0.132 0.000 0.752 53 L CB -1.107 41.032 42.059 0.133 0.000 0.906 53 L HN -0.032 nan 8.230 nan 0.000 0.436 54 A N -0.350 122.548 122.820 0.131 0.000 1.940 54 A HA -0.233 4.040 4.320 -0.079 0.000 0.219 54 A C 2.295 179.933 177.584 0.091 0.000 1.176 54 A CA 1.656 53.768 52.037 0.124 0.000 0.631 54 A CB -0.517 18.571 19.000 0.146 0.000 0.814 54 A HN 0.398 nan 8.150 nan 0.000 0.446 55 K N -0.494 119.956 120.400 0.083 0.000 2.360 55 K HA -0.132 4.141 4.320 -0.079 0.000 0.201 55 K C 1.338 177.971 176.600 0.055 0.000 1.046 55 K CA 1.328 57.653 56.287 0.063 0.000 0.945 55 K CB -0.091 32.444 32.500 0.059 0.000 0.750 55 K HN 0.655 nan 8.250 nan 0.000 0.464 56 Q N -0.140 119.697 119.800 0.060 0.000 2.219 56 Q HA 0.103 4.396 4.340 -0.079 0.000 0.209 56 Q C -0.488 175.540 176.000 0.046 0.000 0.854 56 Q CA -0.102 55.730 55.803 0.050 0.000 0.960 56 Q CB 0.921 29.690 28.738 0.050 0.000 1.116 56 Q HN 0.163 nan 8.270 nan 0.000 0.500 57 Q N 0.047 119.879 119.800 0.054 0.000 2.503 57 Q HA -0.184 4.108 4.340 -0.079 0.000 0.267 57 Q C -0.755 175.276 176.000 0.053 0.000 1.030 57 Q CA 0.527 56.361 55.803 0.052 0.000 1.041 57 Q CB -1.336 27.425 28.738 0.038 0.000 1.406 57 Q HN 0.449 nan 8.270 nan 0.000 0.524 58 I N 0.166 120.773 120.570 0.062 0.000 2.441 58 I HA 0.398 4.521 4.170 -0.079 0.000 0.295 58 I C 0.262 176.431 176.117 0.086 0.000 0.994 58 I CA -0.526 60.803 61.300 0.049 0.000 1.144 58 I CB 2.084 40.099 38.000 0.026 0.000 1.314 58 I HN -0.107 nan 8.210 nan 0.000 0.445 59 S N 6.393 122.139 115.700 0.077 0.000 2.536 59 S HA 0.677 5.099 4.470 -0.079 0.000 0.298 59 S C -0.729 173.862 174.600 -0.014 0.000 1.083 59 S CA -0.658 57.621 58.200 0.131 0.000 0.995 59 S CB 2.082 65.443 63.200 0.269 0.000 1.058 59 S HN 0.589 nan 8.310 nan 0.000 0.488 60 M N 3.444 123.008 119.600 -0.061 0.000 2.263 60 M HA 0.649 5.081 4.480 -0.079 0.000 0.295 60 M C -2.118 174.044 176.300 -0.231 0.000 1.028 60 M CA -0.453 54.768 55.300 -0.131 0.000 0.921 60 M CB 1.244 33.783 32.600 -0.103 0.000 1.601 60 M HN 0.431 nan 8.290 nan 0.000 0.440 61 V N 5.751 125.516 119.914 -0.248 0.000 2.656 61 V HA 0.525 4.598 4.120 -0.079 0.000 0.307 61 V C -0.780 175.244 176.094 -0.117 0.000 1.051 61 V CA -0.730 61.343 62.300 -0.379 0.000 0.893 61 V CB 2.170 33.658 31.823 -0.559 0.000 0.999 61 V HN 0.808 nan 8.190 nan 0.000 0.426 62 L N 4.802 125.951 121.223 -0.122 0.000 2.272 62 L HA 0.644 4.937 4.340 -0.079 0.000 0.289 62 L C 0.063 176.886 176.870 -0.079 0.000 1.032 62 L CA -0.339 54.468 54.840 -0.056 0.000 0.810 62 L CB 1.337 43.351 42.059 -0.075 0.000 1.205 62 L HN 0.602 nan 8.230 nan 0.000 0.422 63 R N 3.042 123.508 120.500 -0.056 0.000 2.387 63 R HA 0.456 4.749 4.340 -0.079 0.000 0.314 63 R C -0.990 175.286 176.300 -0.039 0.000 0.958 63 R CA -0.502 55.562 56.100 -0.061 0.000 0.846 63 R CB 1.364 31.622 30.300 -0.070 0.000 1.147 63 R HN 0.591 nan 8.270 nan 0.000 0.447 64 E N 4.747 124.928 120.200 -0.033 0.000 2.176 64 E HA 0.280 4.582 4.350 -0.079 0.000 0.267 64 E C -0.888 175.703 176.600 -0.014 0.000 0.893 64 E CA -0.497 55.895 56.400 -0.015 0.000 0.761 64 E CB 2.376 32.079 29.700 0.005 0.000 1.133 64 E HN 0.399 nan 8.360 nan 0.000 0.409 65 M N 2.963 122.555 119.600 -0.013 0.000 2.181 65 M HA 0.380 4.813 4.480 -0.079 0.000 0.323 65 M C -0.915 175.389 176.300 0.006 0.000 1.004 65 M CA -0.680 54.611 55.300 -0.014 0.000 0.941 65 M CB 1.254 33.835 32.600 -0.033 0.000 1.579 65 M HN 0.318 nan 8.290 nan 0.000 0.427 66 N N 4.012 122.737 118.700 0.042 0.000 2.258 66 N HA 0.454 5.147 4.740 -0.079 0.000 0.299 66 N C -2.305 173.228 175.510 0.038 0.000 1.047 66 N CA -1.332 51.742 53.050 0.041 0.000 0.814 66 N CB 2.066 40.595 38.487 0.069 0.000 1.413 66 N HN 0.330 nan 8.380 nan 0.000 0.478 67 P HA 0.029 nan 4.420 nan 0.000 0.255 67 P C 0.894 178.173 177.300 -0.034 0.000 1.248 67 P CA 0.280 63.372 63.100 -0.013 0.000 0.807 67 P CB 0.179 31.869 31.700 -0.018 0.000 1.150 68 S N -0.322 115.346 115.700 -0.054 0.000 2.440 68 S HA -0.028 4.394 4.470 -0.079 0.000 0.238 68 S C 1.931 176.495 174.600 -0.060 0.000 1.010 68 S CA 1.228 59.377 58.200 -0.085 0.000 0.972 68 S CB -1.778 61.342 63.200 -0.134 0.000 0.774 68 S HN 0.307 nan 8.310 nan 0.000 0.501 69 G N 0.943 109.721 108.800 -0.036 0.000 2.189 69 G HA2 -0.286 3.627 3.960 -0.079 0.000 0.267 69 G HA3 -0.286 3.627 3.960 -0.079 0.000 0.267 69 G C 0.103 174.990 174.900 -0.022 0.000 0.975 69 G CA 0.337 45.423 45.100 -0.023 0.000 0.644 69 G HN 0.652 nan 8.290 nan 0.000 0.537 70 I N 0.429 120.981 120.570 -0.029 0.000 2.618 70 I HA 0.361 4.483 4.170 -0.079 0.000 0.284 70 I C 0.832 176.937 176.117 -0.020 0.000 1.146 70 I CA 0.208 61.494 61.300 -0.023 0.000 1.425 70 I CB 0.604 38.586 38.000 -0.030 0.000 1.383 70 I HN 0.043 nan 8.210 nan 0.000 0.562 71 R N 6.440 126.932 120.500 -0.014 0.000 2.532 71 R HA 0.703 4.995 4.340 -0.079 0.000 0.297 71 R C -1.482 174.818 176.300 -0.000 0.000 0.984 71 R CA -0.435 55.659 56.100 -0.011 0.000 0.884 71 R CB 1.650 31.945 30.300 -0.009 0.000 1.182 71 R HN 0.495 nan 8.270 nan 0.000 0.442 72 L N 1.788 123.011 121.223 0.000 0.000 2.381 72 L HA 0.594 4.887 4.340 -0.079 0.000 0.268 72 L C -1.145 175.779 176.870 0.091 0.000 0.997 72 L CA -0.926 53.925 54.840 0.018 0.000 0.818 72 L CB 1.865 43.897 42.059 -0.045 0.000 1.310 72 L HN 0.568 nan 8.230 nan 0.000 0.416 73 W N 5.279 126.514 121.300 -0.108 0.000 2.429 73 W HA 0.712 5.325 4.660 -0.078 0.000 0.314 73 W C -1.414 175.024 176.519 -0.134 0.000 1.062 73 W CA -1.135 56.134 57.345 -0.126 0.000 1.211 73 W CB 0.802 30.196 29.460 -0.111 0.000 1.305 73 W HN 0.217 nan 8.180 nan 0.000 0.476 74 I N 6.814 127.294 120.570 -0.149 0.000 2.465 74 I HA 0.381 4.503 4.170 -0.079 0.000 0.291 74 I C -0.763 175.140 176.117 -0.357 0.000 1.014 74 I CA -1.283 59.844 61.300 -0.288 0.000 1.093 74 I CB 1.977 39.866 38.000 -0.185 0.000 1.267 74 I HN -0.009 nan 8.210 nan 0.000 0.431 75 V N 6.153 125.827 119.914 -0.400 0.000 2.407 75 V HA 0.378 4.451 4.120 -0.079 0.000 0.291 75 V C -0.212 175.756 176.094 -0.209 0.000 1.018 75 V CA -0.754 61.361 62.300 -0.309 0.000 0.842 75 V CB 1.649 33.243 31.823 -0.381 0.000 0.996 75 V HN 0.621 nan 8.190 nan 0.000 0.426 76 K N 3.287 123.607 120.400 -0.133 0.000 2.182 76 K HA 0.791 5.064 4.320 -0.079 0.000 0.262 76 K C 0.390 176.963 176.600 -0.045 0.000 0.957 76 K CA 0.073 56.314 56.287 -0.075 0.000 0.842 76 K CB 1.985 34.471 32.500 -0.024 0.000 1.099 76 K HN 1.042 nan 8.250 nan 0.000 0.438 77 G N 2.880 111.656 108.800 -0.039 0.000 2.580 77 G HA2 -0.142 3.770 3.960 -0.079 0.000 0.671 77 G HA3 -0.142 3.770 3.960 -0.079 0.000 0.671 77 G C -3.051 171.830 174.900 -0.030 0.000 1.293 77 G CA -1.309 43.784 45.100 -0.013 0.000 0.907 77 G HN 0.375 nan 8.290 nan 0.000 0.525 78 P HA 0.504 nan 4.420 nan 0.000 0.271 78 P C 0.825 178.141 177.300 0.026 0.000 1.216 78 P CA 1.778 64.887 63.100 0.016 0.000 0.776 78 P CB 0.896 32.608 31.700 0.019 0.000 0.881 79 G N 1.750 110.567 108.800 0.029 0.000 2.796 79 G HA2 0.043 3.956 3.960 -0.079 0.000 0.571 79 G HA3 0.043 3.956 3.960 -0.079 0.000 0.571 79 G C 0.326 175.245 174.900 0.031 0.000 1.370 79 G CA -0.281 44.838 45.100 0.031 0.000 0.856 79 G HN 0.586 nan 8.290 nan 0.000 0.538 80 A N -0.755 122.081 122.820 0.027 0.000 2.370 80 A HA 0.595 4.867 4.320 -0.079 0.000 0.238 80 A C 1.384 178.988 177.584 0.033 0.000 1.289 80 A CA 1.567 53.617 52.037 0.020 0.000 0.885 80 A CB -0.068 18.932 19.000 0.000 0.000 0.961 80 A HN 0.743 nan 8.150 nan 0.000 0.499 81 E N -0.473 119.765 120.200 0.064 0.000 2.399 81 E HA 0.136 4.438 4.350 -0.079 0.000 0.206 81 E C 0.292 176.978 176.600 0.144 0.000 0.812 81 E CA -0.255 56.212 56.400 0.111 0.000 1.138 81 E CB 0.390 30.174 29.700 0.140 0.000 1.140 81 E HN 0.438 nan 8.360 nan 0.000 0.536 82 R N 0.524 121.089 120.500 0.108 0.000 2.484 82 R HA 0.173 4.466 4.340 -0.079 0.000 0.293 82 R C -0.869 175.373 176.300 -0.096 0.000 1.023 82 R CA 0.171 56.233 56.100 -0.064 0.000 1.037 82 R CB 0.681 30.935 30.300 -0.077 0.000 0.951 82 R HN 0.078 nan 8.270 nan 0.000 0.418 83 C N 3.283 122.488 119.300 -0.159 0.000 2.832 83 C HA 0.299 4.711 4.460 -0.079 0.000 0.383 83 C C -1.211 173.678 174.990 -0.170 0.000 1.046 83 C CA -0.470 58.470 59.018 -0.129 0.000 1.242 83 C CB 1.297 29.005 27.740 -0.054 0.000 1.693 83 C HN 0.884 nan 8.230 nan 0.000 0.497 84 E N 2.846 122.923 120.200 -0.204 0.000 2.293 84 E HA 0.764 5.067 4.350 -0.079 0.000 0.270 84 E C -0.863 175.580 176.600 -0.261 0.000 0.879 84 E CA -0.511 55.757 56.400 -0.221 0.000 0.756 84 E CB 2.260 31.804 29.700 -0.261 0.000 1.208 84 E HN 0.875 nan 8.360 nan 0.000 0.428 85 A N 1.391 124.082 122.820 -0.216 0.000 2.498 85 A HA 0.742 5.015 4.320 -0.079 0.000 0.298 85 A C -1.149 176.333 177.584 -0.170 0.000 1.075 85 A CA -0.652 51.253 52.037 -0.220 0.000 0.714 85 A CB 2.165 21.070 19.000 -0.158 0.000 1.299 85 A HN 0.346 nan 8.150 nan 0.000 0.407 86 S N 1.103 116.728 115.700 -0.125 0.000 2.557 86 S HA 0.402 4.824 4.470 -0.079 0.000 0.291 86 S C -0.792 173.832 174.600 0.041 0.000 1.116 86 S CA -0.782 57.403 58.200 -0.025 0.000 0.992 86 S CB 0.646 63.860 63.200 0.024 0.000 1.028 86 S HN 0.695 nan 8.310 nan 0.000 0.484 87 N N 3.557 122.273 118.700 0.027 0.000 2.458 87 N HA 0.265 4.957 4.740 -0.079 0.000 0.258 87 N C -0.147 175.398 175.510 0.059 0.000 1.219 87 N CA 0.549 53.619 53.050 0.034 0.000 0.902 87 N CB 0.453 38.954 38.487 0.024 0.000 1.076 87 N HN 0.715 nan 8.380 nan 0.000 0.455 88 I N -1.858 118.742 120.570 0.050 0.000 2.689 88 I HA 0.335 4.458 4.170 -0.079 0.000 0.299 88 I C 1.022 177.145 176.117 0.010 0.000 1.059 88 I CA -0.844 60.480 61.300 0.039 0.000 1.055 88 I CB 2.393 40.417 38.000 0.041 0.000 1.243 88 I HN 0.468 nan 8.210 nan 0.000 0.425 89 E N 1.795 121.995 120.200 0.000 0.000 2.046 89 E HA -0.148 4.155 4.350 -0.079 0.000 0.190 89 E C -0.200 176.389 176.600 -0.017 0.000 0.982 89 E CA 1.070 57.465 56.400 -0.007 0.000 0.800 89 E CB 0.398 30.093 29.700 -0.009 0.000 0.756 89 E HN 0.771 nan 8.360 nan 0.000 0.449 90 D N -0.394 119.987 120.400 -0.030 0.000 2.402 90 D HA 0.073 4.666 4.640 -0.079 0.000 0.252 90 D C 0.681 176.946 176.300 -0.057 0.000 1.294 90 D CA -0.287 53.690 54.000 -0.039 0.000 0.948 90 D CB 1.764 42.541 40.800 -0.039 0.000 1.202 90 D HN -0.100 nan 8.370 nan 0.000 0.561 91 V N 3.029 122.912 119.914 -0.052 0.000 2.332 91 V HA -0.233 3.840 4.120 -0.079 0.000 0.248 91 V C 2.449 178.493 176.094 -0.083 0.000 1.055 91 V CA 2.472 64.731 62.300 -0.068 0.000 1.038 91 V CB -0.626 31.168 31.823 -0.049 0.000 0.651 91 V HN 0.713 nan 8.190 nan 0.000 0.450 92 S N 0.198 115.860 115.700 -0.063 0.000 2.402 92 S HA -0.224 4.198 4.470 -0.079 0.000 0.229 92 S C 1.908 176.462 174.600 -0.078 0.000 1.021 92 S CA 1.448 59.611 58.200 -0.062 0.000 0.974 92 S CB -0.302 62.873 63.200 -0.042 0.000 0.800 92 S HN 0.497 nan 8.310 nan 0.000 0.484 93 K N 1.940 122.291 120.400 -0.082 0.000 2.001 93 K HA 0.086 4.358 4.320 -0.079 0.000 0.208 93 K C 1.928 178.445 176.600 -0.138 0.000 1.048 93 K CA 1.766 57.998 56.287 -0.090 0.000 0.932 93 K CB -1.181 31.272 32.500 -0.078 0.000 0.715 93 K HN 0.259 nan 8.250 nan 0.000 0.437 94 V N 1.431 121.237 119.914 -0.181 0.000 2.332 94 V HA -0.264 3.809 4.120 -0.079 0.000 0.248 94 V C 2.654 178.566 176.094 -0.303 0.000 1.055 94 V CA 2.291 64.408 62.300 -0.305 0.000 1.038 94 V CB -0.657 30.928 31.823 -0.397 0.000 0.651 94 V HN 0.530 nan 8.190 nan 0.000 0.450 95 Q N -0.262 119.409 119.800 -0.216 0.000 2.096 95 Q HA -0.239 4.054 4.340 -0.079 0.000 0.204 95 Q C 2.477 178.399 176.000 -0.131 0.000 0.982 95 Q CA 2.138 57.840 55.803 -0.168 0.000 0.850 95 Q CB -0.240 28.432 28.738 -0.110 0.000 0.901 95 Q HN 0.603 nan 8.270 nan 0.000 0.422 96 S N -0.461 115.174 115.700 -0.108 0.000 2.355 96 S HA -0.152 4.271 4.470 -0.079 0.000 0.222 96 S C 1.933 176.478 174.600 -0.093 0.000 1.031 96 S CA 1.403 59.556 58.200 -0.078 0.000 0.993 96 S CB -0.162 63.000 63.200 -0.063 0.000 0.859 96 S HN 0.443 nan 8.310 nan 0.000 0.453 97 M N 0.689 120.214 119.600 -0.124 0.000 2.106 97 M HA -0.115 4.317 4.480 -0.079 0.000 0.259 97 M C 2.071 178.298 176.300 -0.121 0.000 1.068 97 M CA 1.564 56.788 55.300 -0.127 0.000 1.100 97 M CB -0.543 31.956 32.600 -0.169 0.000 1.351 97 M HN 0.333 nan 8.290 nan 0.000 0.404 98 L N -0.581 120.544 121.223 -0.163 0.000 2.093 98 L HA -0.131 4.161 4.340 -0.079 0.000 0.208 98 L C 2.819 179.650 176.870 -0.065 0.000 1.085 98 L CA 0.907 55.703 54.840 -0.073 0.000 0.755 98 L CB -0.894 41.076 42.059 -0.149 0.000 0.904 98 L HN 0.300 nan 8.230 nan 0.000 0.435 99 A N -0.214 122.514 122.820 -0.153 0.000 1.908 99 A HA -0.225 4.048 4.320 -0.079 0.000 0.218 99 A C 2.370 179.857 177.584 -0.162 0.000 1.181 99 A CA 2.417 54.300 52.037 -0.256 0.000 0.627 99 A CB -0.955 18.003 19.000 -0.069 0.000 0.818 99 A HN 0.380 nan 8.150 nan 0.000 0.445 100 T N 0.569 115.074 114.554 -0.081 0.000 2.759 100 T HA -0.095 4.208 4.350 -0.079 0.000 0.269 100 T C 1.573 176.231 174.700 -0.070 0.000 1.042 100 T CA 1.457 63.526 62.100 -0.051 0.000 1.140 100 T CB -0.380 68.465 68.868 -0.039 0.000 0.864 100 T HN 0.405 nan 8.240 nan 0.000 0.455 101 L N 0.201 121.380 121.223 -0.074 0.000 2.551 101 L HA 0.188 4.481 4.340 -0.079 0.000 0.228 101 L C 1.968 178.635 176.870 -0.339 0.000 1.153 101 L CA 0.598 55.384 54.840 -0.090 0.000 0.851 101 L CB -0.487 41.636 42.059 0.107 0.000 0.959 101 L HN 0.531 nan 8.230 nan 0.000 0.451 102 G N -1.294 107.275 108.800 -0.385 0.000 2.163 102 G HA2 -0.266 3.646 3.960 -0.079 0.000 0.213 102 G HA3 -0.266 3.646 3.960 -0.079 0.000 0.213 102 G C -0.155 174.318 174.900 -0.712 0.000 0.991 102 G CA -0.604 44.228 45.100 -0.447 0.000 0.653 102 G HN 0.278 nan 8.290 nan 0.000 0.518 103 Y N 1.782 121.830 120.300 -0.420 0.000 2.326 103 Y HA 0.743 5.246 4.550 -0.078 0.000 0.337 103 Y C 0.898 176.455 175.900 -0.572 0.000 1.023 103 Y CA -0.658 57.239 58.100 -0.339 0.000 1.143 103 Y CB 1.074 39.435 38.460 -0.166 0.000 1.183 103 Y HN 0.222 nan 8.280 nan 0.000 0.485 104 H N 1.994 121.125 119.070 0.102 0.000 2.928 104 H HA 0.307 4.816 4.556 -0.080 0.000 0.371 104 H C -2.741 172.596 175.328 0.015 0.000 1.186 104 H CA -2.450 53.619 56.048 0.034 0.000 1.134 104 H CB 2.091 31.860 29.762 0.011 0.000 1.824 104 H HN 0.347 nan 8.280 nan 0.000 0.554 105 P HA 0.027 nan 4.420 nan 0.000 0.264 105 P C -0.169 177.136 177.300 0.008 0.000 1.193 105 P CA 0.457 63.563 63.100 0.010 0.000 0.763 105 P CB 0.774 32.475 31.700 0.002 0.000 0.810 106 A N 3.673 126.440 122.820 -0.087 0.000 2.026 106 A HA 0.467 4.739 4.320 -0.079 0.000 0.201 106 A C 0.189 177.789 177.584 0.028 0.000 1.318 106 A CA 0.752 52.785 52.037 -0.007 0.000 0.857 106 A CB -0.114 18.905 19.000 0.032 0.000 0.939 106 A HN 0.574 nan 8.150 nan 0.000 0.476 107 F N -3.854 115.994 119.950 -0.170 0.000 2.858 107 F HA 0.667 5.146 4.527 -0.081 0.000 0.319 107 F C -1.023 174.622 175.800 -0.258 0.000 1.166 107 F CA -0.847 56.905 58.000 -0.413 0.000 0.899 107 F CB 0.788 39.100 39.000 -1.147 0.000 1.332 107 F HN -0.247 nan 8.300 nan 0.000 0.461 108 T N 2.314 116.831 114.554 -0.061 0.000 2.861 108 T HA 0.698 5.000 4.350 -0.079 0.000 0.287 108 T C -0.905 173.867 174.700 0.120 0.000 1.003 108 T CA -0.466 61.654 62.100 0.034 0.000 0.977 108 T CB 1.545 70.432 68.868 0.031 0.000 0.996 108 T HN 0.590 nan 8.240 nan 0.000 0.448 109 I N 2.796 123.485 120.570 0.199 0.000 2.406 109 I HA 0.412 4.534 4.170 -0.079 0.000 0.290 109 I C 0.048 176.219 176.117 0.091 0.000 0.999 109 I CA -0.730 60.679 61.300 0.183 0.000 1.124 109 I CB 1.827 39.985 38.000 0.263 0.000 1.289 109 I HN 0.512 nan 8.210 nan 0.000 0.441 110 E N 6.819 127.046 120.200 0.045 0.000 2.227 110 E HA 0.598 4.900 4.350 -0.079 0.000 0.268 110 E C -1.072 175.480 176.600 -0.080 0.000 0.907 110 E CA -0.960 55.421 56.400 -0.031 0.000 0.786 110 E CB 2.885 32.638 29.700 0.088 0.000 1.191 110 E HN 0.525 nan 8.360 nan 0.000 0.411 111 K N 0.960 121.263 120.400 -0.160 0.000 2.578 111 K HA 0.356 4.628 4.320 -0.079 0.000 0.287 111 K C -1.072 175.495 176.600 -0.054 0.000 1.010 111 K CA -1.069 55.159 56.287 -0.098 0.000 0.889 111 K CB 1.316 33.714 32.500 -0.170 0.000 1.514 111 K HN 0.111 nan 8.250 nan 0.000 0.424 112 Q N 1.526 121.370 119.800 0.074 0.000 2.257 112 Q HA 0.358 4.651 4.340 -0.079 0.000 0.255 112 Q C -1.059 175.007 176.000 0.111 0.000 0.920 112 Q CA -0.251 55.620 55.803 0.114 0.000 0.927 112 Q CB 1.732 30.579 28.738 0.181 0.000 1.229 112 Q HN 0.624 nan 8.270 nan 0.000 0.433 113 R N 0.739 121.291 120.500 0.087 0.000 2.628 113 R HA 0.625 4.918 4.340 -0.079 0.000 0.288 113 R C -1.128 175.229 176.300 0.095 0.000 0.980 113 R CA -0.230 55.936 56.100 0.111 0.000 0.891 113 R CB 1.319 31.673 30.300 0.091 0.000 1.188 113 R HN 0.544 nan 8.270 nan 0.000 0.450 114 S N 4.013 119.791 115.700 0.129 0.000 2.513 114 S HA 0.583 5.006 4.470 -0.079 0.000 0.299 114 S C -0.683 173.954 174.600 0.060 0.000 1.087 114 S CA -0.643 57.587 58.200 0.049 0.000 1.012 114 S CB 1.286 64.561 63.200 0.124 0.000 1.044 114 S HN 0.479 nan 8.310 nan 0.000 0.485 115 I N 2.912 123.424 120.570 -0.096 0.000 2.436 115 I HA 0.471 4.594 4.170 -0.079 0.000 0.289 115 I C -1.373 174.564 176.117 -0.300 0.000 1.010 115 I CA -0.605 60.696 61.300 0.002 0.000 1.098 115 I CB 1.325 39.443 38.000 0.196 0.000 1.266 115 I HN 0.581 nan 8.210 nan 0.000 0.434 116 Y N 4.793 125.060 120.300 -0.055 0.000 2.562 116 Y HA 0.600 5.100 4.550 -0.082 0.000 0.343 116 Y C -0.628 175.231 175.900 -0.068 0.000 1.025 116 Y CA -0.731 57.305 58.100 -0.107 0.000 1.082 116 Y CB 2.056 40.555 38.460 0.066 0.000 1.264 116 Y HN 0.293 nan 8.280 nan 0.000 0.478 117 F N 0.998 121.102 119.950 0.256 0.000 2.495 117 F HA 0.646 5.124 4.527 -0.082 0.000 0.327 117 F C -0.765 175.143 175.800 0.180 0.000 1.103 117 F CA -1.257 56.821 58.000 0.130 0.000 0.949 117 F CB 1.761 40.764 39.000 0.005 0.000 1.142 117 F HN -0.018 nan 8.300 nan 0.000 0.457 118 V N 3.308 123.434 119.914 0.353 0.000 2.357 118 V HA 0.532 4.605 4.120 -0.079 0.000 0.281 118 V C 0.512 176.729 176.094 0.205 0.000 1.015 118 V CA -0.151 62.328 62.300 0.298 0.000 0.827 118 V CB 0.541 32.613 31.823 0.416 0.000 1.018 118 V HN 1.122 nan 8.190 nan 0.000 0.432 119 G N 5.530 114.416 108.800 0.142 0.000 2.622 119 G HA2 -0.354 3.559 3.960 -0.079 0.000 0.307 119 G HA3 -0.354 3.559 3.960 -0.079 0.000 0.307 119 G C 0.989 175.814 174.900 -0.126 0.000 1.226 119 G CA 0.843 45.958 45.100 0.025 0.000 0.997 119 G HN 0.916 nan 8.290 nan 0.000 0.551 120 K N 0.314 120.528 120.400 -0.309 0.000 2.432 120 K HA 0.263 4.535 4.320 -0.079 0.000 0.196 120 K C 0.535 176.764 176.600 -0.618 0.000 1.038 120 K CA 0.472 56.454 56.287 -0.509 0.000 0.986 120 K CB 0.043 32.151 32.500 -0.654 0.000 0.782 120 K HN 0.297 nan 8.250 nan 0.000 0.485 121 F N 2.110 121.884 119.950 -0.292 0.000 2.384 121 F HA 0.268 4.745 4.527 -0.084 0.000 0.338 121 F C 0.567 176.372 175.800 0.009 0.000 1.103 121 F CA -0.823 56.968 58.000 -0.349 0.000 1.157 121 F CB 0.764 39.270 39.000 -0.824 0.000 1.167 121 F HN -0.033 nan 8.300 nan 0.000 0.529 122 H N 2.673 121.790 119.070 0.078 0.000 2.472 122 H HA 0.614 5.123 4.556 -0.079 0.000 0.338 122 H C -1.003 174.436 175.328 0.185 0.000 1.133 122 H CA -1.054 55.125 56.048 0.218 0.000 1.216 122 H CB 1.780 31.655 29.762 0.188 0.000 1.497 122 H HN 0.361 nan 8.280 nan 0.000 0.500 123 I N 2.299 123.073 120.570 0.340 0.000 2.418 123 I HA 0.174 4.296 4.170 -0.079 0.000 0.287 123 I C -0.261 176.035 176.117 0.298 0.000 1.008 123 I CA -0.153 61.279 61.300 0.220 0.000 1.104 123 I CB 1.966 40.008 38.000 0.070 0.000 1.264 123 I HN 0.558 nan 8.210 nan 0.000 0.438 124 T N 5.499 120.217 114.554 0.273 0.000 2.797 124 T HA 0.627 4.929 4.350 -0.079 0.000 0.279 124 T C -0.412 174.458 174.700 0.285 0.000 0.991 124 T CA -0.543 61.731 62.100 0.291 0.000 0.979 124 T CB 1.639 70.680 68.868 0.288 0.000 0.943 124 T HN 0.178 nan 8.240 nan 0.000 0.444 125 V N 4.065 124.158 119.914 0.298 0.000 2.378 125 V HA 0.480 4.553 4.120 -0.079 0.000 0.288 125 V C -0.728 175.540 176.094 0.290 0.000 1.016 125 V CA -0.871 61.602 62.300 0.288 0.000 0.840 125 V CB 1.700 33.690 31.823 0.278 0.000 0.994 125 V HN 0.821 nan 8.190 nan 0.000 0.431 126 D N 1.729 122.326 120.400 0.329 0.000 2.457 126 D HA 0.511 5.104 4.640 -0.079 0.000 0.240 126 D C -1.034 175.476 176.300 0.350 0.000 1.041 126 D CA -0.387 53.796 54.000 0.306 0.000 0.861 126 D CB 2.309 43.305 40.800 0.327 0.000 1.394 126 D HN 0.696 nan 8.370 nan 0.000 0.473 127 H N 0.539 119.714 119.070 0.175 0.000 2.589 127 H HA 0.615 5.126 4.556 -0.075 0.000 0.351 127 H C -1.534 173.861 175.328 0.112 0.000 1.074 127 H CA -0.506 55.642 56.048 0.166 0.000 1.203 127 H CB 0.788 30.625 29.762 0.126 0.000 1.558 127 H HN 0.100 nan 8.280 nan 0.000 0.522 128 L N 3.513 124.480 121.223 -0.427 0.000 2.365 128 L HA 0.369 4.662 4.340 -0.079 0.000 0.273 128 L C 0.067 176.748 176.870 -0.315 0.000 1.000 128 L CA -0.608 54.082 54.840 -0.250 0.000 0.819 128 L CB 2.241 44.200 42.059 -0.167 0.000 1.284 128 L HN 0.715 nan 8.230 nan 0.000 0.418 129 T N 2.331 116.839 114.554 -0.077 0.000 2.908 129 T HA 0.348 4.650 4.350 -0.079 0.000 0.301 129 T C 1.124 175.826 174.700 0.005 0.000 1.019 129 T CA 1.180 63.291 62.100 0.019 0.000 1.152 129 T CB 0.489 69.405 68.868 0.079 0.000 0.966 129 T HN 0.997 nan 8.240 nan 0.000 0.540 130 G N 2.695 111.513 108.800 0.030 0.000 3.444 130 G HA2 -0.312 3.600 3.960 -0.079 0.000 0.222 130 G HA3 -0.312 3.600 3.960 -0.079 0.000 0.222 130 G C 1.037 175.954 174.900 0.028 0.000 1.358 130 G CA 0.415 45.536 45.100 0.035 0.000 0.880 130 G HN 0.631 nan 8.290 nan 0.000 0.555 131 L N 1.672 122.915 121.223 0.033 0.000 2.141 131 L HA 0.381 4.674 4.340 -0.079 0.000 0.209 131 L C 2.042 178.953 176.870 0.068 0.000 1.094 131 L CA 1.607 56.522 54.840 0.125 0.000 0.763 131 L CB -0.756 41.465 42.059 0.269 0.000 0.908 131 L HN 1.633 nan 8.230 nan 0.000 0.437 132 G N -0.589 108.160 108.800 -0.084 0.000 2.428 132 G HA2 -0.167 3.745 3.960 -0.079 0.000 0.202 132 G HA3 -0.167 3.745 3.960 -0.079 0.000 0.202 132 G C -1.287 173.507 174.900 -0.176 0.000 1.247 132 G CA -0.557 44.454 45.100 -0.147 0.000 1.020 132 G HN 0.077 nan 8.290 nan 0.000 0.529 133 D N 0.247 120.566 120.400 -0.134 0.000 2.175 133 D HA 0.703 5.296 4.640 -0.079 0.000 0.248 133 D C -0.564 175.548 176.300 -0.313 0.000 1.047 133 D CA 0.486 54.488 54.000 0.002 0.000 0.883 133 D CB 1.371 42.250 40.800 0.132 0.000 1.180 133 D HN 0.235 nan 8.370 nan 0.000 0.438 134 F N 0.214 120.288 119.950 0.207 0.000 2.599 134 F HA 0.601 5.084 4.527 -0.073 0.000 0.311 134 F C -0.093 175.845 175.800 0.230 0.000 1.076 134 F CA -0.926 57.212 58.000 0.230 0.000 0.937 134 F CB 1.949 41.130 39.000 0.301 0.000 1.282 134 F HN 0.296 nan 8.300 nan 0.000 0.460 135 A N 1.283 124.358 122.820 0.425 0.000 2.449 135 A HA 0.810 5.082 4.320 -0.079 0.000 0.302 135 A C -1.480 176.319 177.584 0.359 0.000 1.048 135 A CA -0.696 51.535 52.037 0.322 0.000 0.708 135 A CB 1.420 20.544 19.000 0.206 0.000 1.274 135 A HN 0.753 nan 8.150 nan 0.000 0.410 136 E N 2.108 122.479 120.200 0.285 0.000 2.224 136 E HA 0.460 4.763 4.350 -0.079 0.000 0.265 136 E C -1.095 175.637 176.600 0.219 0.000 0.878 136 E CA -0.828 55.726 56.400 0.258 0.000 0.759 136 E CB 2.053 31.867 29.700 0.190 0.000 1.164 136 E HN 0.452 nan 8.360 nan 0.000 0.414 137 I N 2.156 122.865 120.570 0.232 0.000 2.365 137 I HA 0.554 4.677 4.170 -0.079 0.000 0.291 137 I C 0.148 176.365 176.117 0.166 0.000 1.004 137 I CA -0.490 60.917 61.300 0.178 0.000 1.311 137 I CB 0.675 38.793 38.000 0.196 0.000 1.401 137 I HN 0.609 nan 8.210 nan 0.000 0.491 138 A N 7.347 130.245 122.820 0.129 0.000 2.572 138 A HA 0.913 5.186 4.320 -0.079 0.000 0.295 138 A C -1.017 176.466 177.584 -0.169 0.000 1.072 138 A CA -0.493 51.559 52.037 0.024 0.000 0.691 138 A CB 1.681 20.701 19.000 0.034 0.000 1.291 138 A HN 0.539 nan 8.150 nan 0.000 0.404 139 I N 1.829 122.273 120.570 -0.211 0.000 2.582 139 I HA 0.433 4.555 4.170 -0.079 0.000 0.292 139 I C -0.392 175.560 176.117 -0.275 0.000 1.066 139 I CA -0.511 60.563 61.300 -0.376 0.000 1.053 139 I CB 2.080 39.888 38.000 -0.319 0.000 1.241 139 I HN 0.506 nan 8.210 nan 0.000 0.421 140 M N 3.472 122.882 119.600 -0.315 0.000 2.367 140 M HA 0.515 4.947 4.480 -0.079 0.000 0.339 140 M C -0.176 176.061 176.300 -0.105 0.000 1.177 140 M CA -0.116 55.100 55.300 -0.140 0.000 1.068 140 M CB 1.643 34.190 32.600 -0.088 0.000 1.602 140 M HN 0.678 nan 8.290 nan 0.000 0.457 141 T N -0.286 114.262 114.554 -0.010 0.000 2.894 141 T HA 0.274 4.577 4.350 -0.079 0.000 0.309 141 T C -0.185 174.587 174.700 0.119 0.000 1.208 141 T CA -0.458 61.654 62.100 0.020 0.000 1.016 141 T CB 1.485 70.351 68.868 -0.004 0.000 1.192 141 T HN 0.656 nan 8.240 nan 0.000 0.491 142 D N 0.967 121.416 120.400 0.082 0.000 2.367 142 D HA 0.122 4.715 4.640 -0.079 0.000 0.207 142 D C -0.346 176.069 176.300 0.191 0.000 1.034 142 D CA 0.305 54.368 54.000 0.105 0.000 0.861 142 D CB 0.526 41.340 40.800 0.024 0.000 0.943 142 D HN 0.448 nan 8.370 nan 0.000 0.515 143 D N 0.069 120.545 120.400 0.127 0.000 2.460 143 D HA 0.299 4.892 4.640 -0.079 0.000 0.232 143 D C 0.848 177.096 176.300 -0.086 0.000 1.079 143 D CA -0.391 53.633 54.000 0.040 0.000 0.864 143 D CB 1.444 42.238 40.800 -0.010 0.000 1.048 143 D HN -0.098 nan 8.370 nan 0.000 0.523 144 A N 2.513 125.240 122.820 -0.156 0.000 2.070 144 A HA -0.140 4.133 4.320 -0.079 0.000 0.220 144 A C 1.846 179.274 177.584 -0.261 0.000 1.159 144 A CA 1.729 53.479 52.037 -0.479 0.000 0.656 144 A CB -0.520 18.235 19.000 -0.408 0.000 0.800 144 A HN 0.578 nan 8.150 nan 0.000 0.453 145 T N -1.538 112.934 114.554 -0.138 0.000 3.215 145 T HA 0.049 4.351 4.350 -0.079 0.000 0.254 145 T C 0.856 175.501 174.700 -0.091 0.000 1.149 145 T CA 1.004 63.047 62.100 -0.095 0.000 1.042 145 T CB -0.358 68.475 68.868 -0.058 0.000 0.966 145 T HN 0.809 nan 8.240 nan 0.000 0.534 146 E N -0.657 119.474 120.200 -0.115 0.000 2.641 146 E HA 0.229 4.531 4.350 -0.079 0.000 0.224 146 E C 1.257 177.790 176.600 -0.111 0.000 0.951 146 E CA -0.514 55.828 56.400 -0.096 0.000 1.102 146 E CB -0.183 29.470 29.700 -0.078 0.000 1.091 146 E HN 0.135 nan 8.360 nan 0.000 0.507 147 L N 2.117 123.242 121.223 -0.163 0.000 2.129 147 L HA -0.187 4.105 4.340 -0.079 0.000 0.212 147 L C 1.545 178.360 176.870 -0.093 0.000 1.087 147 L CA 1.769 56.514 54.840 -0.159 0.000 0.757 147 L CB -0.720 41.199 42.059 -0.234 0.000 0.896 147 L HN 0.254 nan 8.230 nan 0.000 0.434 148 D N -0.875 119.479 120.400 -0.077 0.000 2.091 148 D HA -0.187 4.405 4.640 -0.079 0.000 0.199 148 D C 2.147 178.431 176.300 -0.027 0.000 0.980 148 D CA 1.053 55.026 54.000 -0.045 0.000 0.831 148 D CB 0.019 40.795 40.800 -0.040 0.000 0.987 148 D HN 0.286 nan 8.370 nan 0.000 0.460 149 K N 0.797 121.178 120.400 -0.032 0.000 2.020 149 K HA -0.148 4.125 4.320 -0.079 0.000 0.212 149 K C 2.306 178.902 176.600 -0.006 0.000 1.050 149 K CA 1.063 57.339 56.287 -0.018 0.000 0.929 149 K CB -0.218 32.264 32.500 -0.030 0.000 0.714 149 K HN 0.070 nan 8.250 nan 0.000 0.443 150 L N 0.454 121.662 121.223 -0.026 0.000 2.056 150 L HA -0.146 4.147 4.340 -0.079 0.000 0.207 150 L C 2.676 179.564 176.870 0.031 0.000 1.078 150 L CA 1.364 56.194 54.840 -0.015 0.000 0.749 150 L CB -0.374 41.651 42.059 -0.057 0.000 0.901 150 L HN 0.212 nan 8.230 nan 0.000 0.433 151 K N 0.314 120.723 120.400 0.015 0.000 2.148 151 K HA -0.122 4.150 4.320 -0.079 0.000 0.204 151 K C 2.092 178.728 176.600 0.061 0.000 1.050 151 K CA 1.125 57.434 56.287 0.036 0.000 0.942 151 K CB -0.049 32.458 32.500 0.010 0.000 0.724 151 K HN 0.262 nan 8.250 nan 0.000 0.446 152 A N 1.066 123.917 122.820 0.051 0.000 1.858 152 A HA -0.199 4.074 4.320 -0.079 0.000 0.216 152 A C 1.886 179.532 177.584 0.104 0.000 1.190 152 A CA 1.790 53.865 52.037 0.063 0.000 0.617 152 A CB -0.552 18.474 19.000 0.043 0.000 0.827 152 A HN 0.444 nan 8.150 nan 0.000 0.443 153 E N -0.876 119.401 120.200 0.128 0.000 2.118 153 E HA -0.199 4.104 4.350 -0.079 0.000 0.195 153 E C 2.056 178.846 176.600 0.317 0.000 0.992 153 E CA 1.232 57.768 56.400 0.227 0.000 0.804 153 E CB -0.402 29.435 29.700 0.229 0.000 0.741 153 E HN 0.676 nan 8.360 nan 0.000 0.458 154 C N 0.389 119.861 119.300 0.287 0.000 2.429 154 C HA -0.108 4.305 4.460 -0.079 0.000 0.277 154 C C 2.668 177.763 174.990 0.175 0.000 1.262 154 C CA 0.801 59.973 59.018 0.257 0.000 1.733 154 C CB -0.749 27.113 27.740 0.203 0.000 2.010 154 C HN 0.358 nan 8.230 nan 0.000 0.483 155 R N 1.727 122.315 120.500 0.146 0.000 2.070 155 R HA -0.104 4.188 4.340 -0.079 0.000 0.233 155 R C 1.654 178.007 176.300 0.088 0.000 1.137 155 R CA 2.134 58.308 56.100 0.123 0.000 0.945 155 R CB -0.920 29.438 30.300 0.097 0.000 0.845 155 R HN 0.476 nan 8.270 nan 0.000 0.430 156 D N -0.382 120.070 120.400 0.087 0.000 2.123 156 D HA -0.202 4.391 4.640 -0.079 0.000 0.196 156 D C 1.741 178.050 176.300 0.014 0.000 0.992 156 D CA 1.366 55.401 54.000 0.058 0.000 0.833 156 D CB -0.427 40.423 40.800 0.085 0.000 0.954 156 D HN 0.264 nan 8.370 nan 0.000 0.455 157 F N 1.485 121.327 119.950 -0.181 0.000 2.134 157 F HA -0.141 4.335 4.527 -0.084 0.000 0.299 157 F C 2.290 177.956 175.800 -0.223 0.000 1.097 157 F CA 1.523 59.293 58.000 -0.384 0.000 1.264 157 F CB 0.002 38.332 39.000 -1.118 0.000 1.001 157 F HN -0.061 nan 8.300 nan 0.000 0.479 158 A N 0.077 122.840 122.820 -0.095 0.000 1.969 158 A HA -0.195 4.077 4.320 -0.079 0.000 0.218 158 A C 1.908 179.388 177.584 -0.174 0.000 1.169 158 A CA 1.957 53.903 52.037 -0.151 0.000 0.635 158 A CB -1.094 17.919 19.000 0.021 0.000 0.810 158 A HN 0.603 nan 8.150 nan 0.000 0.445 159 N N -0.475 118.162 118.700 -0.105 0.000 2.080 159 N HA -0.147 4.545 4.740 -0.079 0.000 0.189 159 N C 1.951 177.379 175.510 -0.137 0.000 1.036 159 N CA 1.995 54.991 53.050 -0.090 0.000 0.846 159 N CB -0.284 38.180 38.487 -0.039 0.000 1.015 159 N HN 0.648 nan 8.380 nan 0.000 0.423 160 T N -1.727 112.723 114.554 -0.174 0.000 2.962 160 T HA -0.103 4.199 4.350 -0.079 0.000 0.270 160 T C 1.482 176.015 174.700 -0.279 0.000 1.088 160 T CA 0.623 62.602 62.100 -0.202 0.000 1.127 160 T CB -0.434 68.327 68.868 -0.179 0.000 0.883 160 T HN 0.176 nan 8.240 nan 0.000 0.493 161 F N 1.981 121.613 119.950 -0.531 0.000 2.615 161 F HA 0.354 4.835 4.527 -0.075 0.000 0.297 161 F C 1.792 177.380 175.800 -0.353 0.000 1.124 161 F CA 0.561 58.240 58.000 -0.534 0.000 1.451 161 F CB -0.121 38.445 39.000 -0.724 0.000 1.103 161 F HN 0.425 nan 8.300 nan 0.000 0.569 162 G N 1.204 109.892 108.800 -0.187 0.000 2.132 162 G HA2 -0.269 3.643 3.960 -0.079 0.000 0.234 162 G HA3 -0.269 3.643 3.960 -0.079 0.000 0.234 162 G C -0.104 174.691 174.900 -0.175 0.000 0.989 162 G CA 0.068 45.061 45.100 -0.179 0.000 0.676 162 G HN 0.279 nan 8.290 nan 0.000 0.522 163 L N 0.883 121.946 121.223 -0.265 0.000 2.257 163 L HA 0.471 4.764 4.340 -0.079 0.000 0.290 163 L C 0.701 177.272 176.870 -0.499 0.000 1.044 163 L CA -0.483 54.014 54.840 -0.571 0.000 0.810 163 L CB 1.251 42.617 42.059 -1.155 0.000 1.193 163 L HN 0.232 nan 8.230 nan 0.000 0.425 164 Q N 1.676 121.369 119.800 -0.179 0.000 2.226 164 Q HA 0.246 4.539 4.340 -0.079 0.000 0.256 164 Q C 0.948 177.107 176.000 0.266 0.000 0.962 164 Q CA -0.747 55.084 55.803 0.048 0.000 0.887 164 Q CB 2.708 31.459 28.738 0.021 0.000 1.282 164 Q HN 0.446 nan 8.270 nan 0.000 0.449 165 V N 1.589 121.631 119.914 0.215 0.000 2.380 165 V HA -0.309 3.764 4.120 -0.079 0.000 0.251 165 V C 0.907 177.087 176.094 0.144 0.000 1.063 165 V CA 2.300 64.716 62.300 0.195 0.000 1.055 165 V CB -0.559 31.328 31.823 0.107 0.000 0.657 165 V HN 0.781 nan 8.190 nan 0.000 0.455 166 D N -0.394 120.073 120.400 0.112 0.000 2.263 166 D HA -0.169 4.424 4.640 -0.079 0.000 0.208 166 D C 1.972 178.334 176.300 0.103 0.000 0.971 166 D CA 0.727 54.776 54.000 0.082 0.000 0.867 166 D CB -0.284 40.550 40.800 0.057 0.000 0.929 166 D HN 0.427 nan 8.370 nan 0.000 0.492 167 Q N -0.295 119.612 119.800 0.178 0.000 2.319 167 Q HA 0.150 4.443 4.340 -0.079 0.000 0.202 167 Q C 0.105 176.243 176.000 0.230 0.000 0.896 167 Q CA -0.039 55.891 55.803 0.211 0.000 0.942 167 Q CB 0.313 29.193 28.738 0.237 0.000 1.083 167 Q HN 0.322 nan 8.270 nan 0.000 0.510 168 Q N 0.835 120.703 119.800 0.113 0.000 2.364 168 Q HA 0.045 4.338 4.340 -0.079 0.000 0.267 168 Q C -0.654 175.281 176.000 -0.109 0.000 0.999 168 Q CA 0.245 55.919 55.803 -0.216 0.000 0.886 168 Q CB 0.583 29.166 28.738 -0.259 0.000 1.243 168 Q HN -0.138 nan 8.270 nan 0.000 0.415 169 E N 4.920 125.028 120.200 -0.154 0.000 2.267 169 E HA 0.250 4.553 4.350 -0.079 0.000 0.248 169 E C -2.260 174.265 176.600 -0.125 0.000 0.899 169 E CA -2.217 54.153 56.400 -0.049 0.000 0.764 169 E CB 1.193 30.960 29.700 0.112 0.000 1.227 169 E HN 0.375 nan 8.360 nan 0.000 0.421 170 P HA 0.014 nan 4.420 nan 0.000 0.236 170 P C -0.127 177.108 177.300 -0.108 0.000 1.177 170 P CA 0.206 63.240 63.100 -0.111 0.000 0.773 170 P CB 0.479 32.132 31.700 -0.078 0.000 0.878 171 R N 0.811 121.246 120.500 -0.108 0.000 2.459 171 R HA 0.323 4.615 4.340 -0.079 0.000 0.281 171 R C 0.954 177.138 176.300 -0.193 0.000 1.050 171 R CA -0.304 55.728 56.100 -0.112 0.000 1.055 171 R CB 0.710 30.963 30.300 -0.079 0.000 1.045 171 R HN 0.120 nan 8.270 nan 0.000 0.495 172 S N 1.050 116.653 115.700 -0.162 0.000 2.589 172 S HA 0.006 4.429 4.470 -0.079 0.000 0.265 172 S C 1.000 175.472 174.600 -0.213 0.000 1.342 172 S CA -0.390 57.685 58.200 -0.208 0.000 1.005 172 S CB 0.337 63.502 63.200 -0.058 0.000 0.909 172 S HN 0.611 nan 8.310 nan 0.000 0.555 173 Y N 1.269 121.525 120.300 -0.073 0.000 2.224 173 Y HA -0.174 4.359 4.550 -0.029 0.000 0.289 173 Y C 2.890 178.757 175.900 -0.055 0.000 1.146 173 Y CA 1.538 59.582 58.100 -0.094 0.000 1.182 173 Y CB -0.303 38.126 38.460 -0.052 0.000 0.983 173 Y HN 0.742 nan 8.280 nan 0.000 0.524 174 R N 0.625 121.185 120.500 0.100 0.000 2.096 174 R HA -0.189 4.103 4.340 -0.079 0.000 0.235 174 R C 1.790 178.043 176.300 -0.080 0.000 1.127 174 R CA 1.780 57.862 56.100 -0.030 0.000 0.968 174 R CB -0.692 29.544 30.300 -0.106 0.000 0.861 174 R HN 0.380 nan 8.270 nan 0.000 0.440 175 Q N 1.040 120.807 119.800 -0.054 0.000 2.046 175 Q HA -0.046 4.246 4.340 -0.079 0.000 0.200 175 Q C 2.337 178.284 176.000 -0.087 0.000 0.975 175 Q CA 1.652 57.409 55.803 -0.075 0.000 0.836 175 Q CB -0.166 28.537 28.738 -0.059 0.000 0.896 175 Q HN 0.361 nan 8.270 nan 0.000 0.428 176 L N 0.203 121.391 121.223 -0.058 0.000 2.127 176 L HA -0.204 4.088 4.340 -0.079 0.000 0.211 176 L C 1.974 178.796 176.870 -0.080 0.000 1.089 176 L CA 0.955 55.773 54.840 -0.036 0.000 0.757 176 L CB -0.225 41.848 42.059 0.025 0.000 0.899 176 L HN 0.239 nan 8.230 nan 0.000 0.434 177 L N -0.861 120.283 121.223 -0.131 0.000 2.567 177 L HA 0.205 4.498 4.340 -0.079 0.000 0.225 177 L C 1.261 177.756 176.870 -0.624 0.000 1.119 177 L CA 0.363 55.038 54.840 -0.274 0.000 0.871 177 L CB -0.064 41.923 42.059 -0.120 0.000 1.036 177 L HN 0.418 nan 8.230 nan 0.000 0.459 178 G N 0.014 108.531 108.800 -0.472 0.000 2.182 178 G HA2 -0.285 3.628 3.960 -0.079 0.000 0.248 178 G HA3 -0.285 3.628 3.960 -0.079 0.000 0.248 178 G C -0.130 174.387 174.900 -0.639 0.000 1.042 178 G CA -0.119 44.688 45.100 -0.489 0.000 0.775 178 G HN 0.127 nan 8.290 nan 0.000 0.501 179 F N 0.000 119.687 119.950 -0.439 0.000 2.286 179 F HA 0.000 4.476 4.527 -0.085 0.000 0.279 179 F CA 0.000 57.555 58.000 -0.742 0.000 1.383 179 F CB 0.000 37.956 39.000 -1.740 0.000 1.145 179 F HN 0.000 nan 8.300 nan 0.000 0.574