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 2zkr_1_5 DATA FIRST_RESID 1 DATA SEQUENCE ADQEIENAVS RALEDAPERN FRETVDLAVN LRDLDLNDPS NRVDESVVLP DATA SEQUENCE AGTGQETTIV VFAEGETALR AEEVADDVLD EDELEELGGD DDAAKDLADD DATA SEQUENCE TDFFIAEKGL MQDIGRYLGT VLGPRGKMPE PLDPDDDVVE VIERMKNTVQ DATA SEQUENCE LRSGERRTFH TRVGAEDMSA ENIADNIDVI LRRLHADLEK GPLNIDTVYV DATA SEQUENCE KTTMGPAMEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.562 177.584 -0.036 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 2 D N -1.157 119.226 120.400 -0.028 0.000 2.758 2 D HA 0.394 5.034 4.640 0.000 0.000 0.262 2 D C 0.526 176.817 176.300 -0.015 0.000 1.113 2 D CA -0.405 53.581 54.000 -0.023 0.000 1.114 2 D CB 0.718 41.504 40.800 -0.023 0.000 1.363 2 D HN 0.536 nan 8.370 nan 0.000 0.617 3 Q N 0.247 120.040 119.800 -0.012 0.000 2.364 3 Q HA -0.139 4.201 4.340 0.000 0.000 0.209 3 Q C 1.469 177.465 176.000 -0.007 0.000 0.977 3 Q CA 0.736 56.535 55.803 -0.006 0.000 0.885 3 Q CB 0.207 28.941 28.738 -0.006 0.000 0.941 3 Q HN 0.381 nan 8.270 nan 0.000 0.464 4 E N 1.611 121.805 120.200 -0.011 0.000 2.273 4 E HA -0.236 4.114 4.350 0.000 0.000 0.198 4 E C 1.649 178.243 176.600 -0.011 0.000 1.002 4 E CA 0.737 57.129 56.400 -0.012 0.000 0.828 4 E CB -0.203 29.487 29.700 -0.017 0.000 0.747 4 E HN 0.519 nan 8.360 nan 0.000 0.491 5 I N 0.867 121.431 120.570 -0.009 0.000 2.423 5 I HA -0.281 3.889 4.170 0.000 0.000 0.254 5 I C 1.946 178.063 176.117 0.000 0.000 1.151 5 I CA 1.344 62.641 61.300 -0.005 0.000 1.421 5 I CB -0.008 37.993 38.000 0.002 0.000 1.079 5 I HN 0.126 nan 8.210 nan 0.000 0.431 6 E N 0.559 120.759 120.200 0.001 0.000 2.118 6 E HA -0.242 4.108 4.350 0.000 0.000 0.195 6 E C 1.819 178.420 176.600 0.001 0.000 0.992 6 E CA 1.411 57.813 56.400 0.003 0.000 0.804 6 E CB -0.245 29.456 29.700 0.001 0.000 0.741 6 E HN 0.650 nan 8.360 nan 0.000 0.458 7 N N 0.702 119.400 118.700 -0.003 0.000 2.043 7 N HA -0.173 4.567 4.740 0.000 0.000 0.193 7 N C 1.959 177.468 175.510 -0.002 0.000 1.037 7 N CA 1.316 54.364 53.050 -0.004 0.000 0.851 7 N CB -0.178 38.304 38.487 -0.007 0.000 1.027 7 N HN 0.104 nan 8.380 nan 0.000 0.422 8 A N 1.256 124.074 122.820 -0.004 0.000 1.898 8 A HA -0.062 4.258 4.320 0.000 0.000 0.216 8 A C 2.585 180.174 177.584 0.009 0.000 1.181 8 A CA 1.170 53.206 52.037 -0.000 0.000 0.620 8 A CB -0.772 18.224 19.000 -0.007 0.000 0.819 8 A HN 0.104 nan 8.150 nan 0.000 0.442 9 V N -0.350 119.570 119.914 0.011 0.000 2.343 9 V HA -0.215 3.905 4.120 0.000 0.000 0.247 9 V C 2.791 178.892 176.094 0.012 0.000 1.051 9 V CA 2.307 64.617 62.300 0.016 0.000 1.036 9 V CB -0.836 30.997 31.823 0.017 0.000 0.654 9 V HN 0.654 nan 8.190 nan 0.000 0.451 10 S N -0.469 115.235 115.700 0.007 0.000 2.382 10 S HA -0.243 4.227 4.470 0.000 0.000 0.228 10 S C 2.158 176.761 174.600 0.005 0.000 1.027 10 S CA 1.801 60.004 58.200 0.005 0.000 0.991 10 S CB -0.244 62.957 63.200 0.002 0.000 0.823 10 S HN 0.505 nan 8.310 nan 0.000 0.469 11 R N 1.124 121.628 120.500 0.006 0.000 2.081 11 R HA 0.126 4.466 4.340 0.000 0.000 0.235 11 R C 2.332 178.639 176.300 0.011 0.000 1.131 11 R CA 1.652 57.757 56.100 0.007 0.000 0.960 11 R CB -0.956 29.348 30.300 0.008 0.000 0.856 11 R HN 0.417 nan 8.270 nan 0.000 0.436 12 A N 0.283 123.112 122.820 0.016 0.000 1.933 12 A HA -0.093 4.227 4.320 0.000 0.000 0.218 12 A C 2.169 179.760 177.584 0.011 0.000 1.175 12 A CA 1.336 53.385 52.037 0.021 0.000 0.628 12 A CB -0.566 18.452 19.000 0.030 0.000 0.814 12 A HN 0.341 nan 8.150 nan 0.000 0.444 13 L N -1.157 120.070 121.223 0.006 0.000 2.093 13 L HA -0.156 4.184 4.340 0.000 0.000 0.208 13 L C 2.611 179.478 176.870 -0.006 0.000 1.085 13 L CA 1.651 56.489 54.840 -0.002 0.000 0.755 13 L CB -0.442 41.616 42.059 -0.003 0.000 0.904 13 L HN 0.443 nan 8.230 nan 0.000 0.435 14 E N 0.511 120.710 120.200 -0.002 0.000 2.072 14 E HA -0.166 4.184 4.350 0.000 0.000 0.191 14 E C 0.380 176.978 176.600 -0.003 0.000 0.985 14 E CA 0.946 57.344 56.400 -0.004 0.000 0.801 14 E CB 0.120 29.820 29.700 -0.001 0.000 0.750 14 E HN 0.245 nan 8.360 nan 0.000 0.452 15 D N 0.318 120.719 120.400 0.001 0.000 3.057 15 D HA 0.371 5.011 4.640 0.000 0.000 0.246 15 D C -1.243 175.058 176.300 0.001 0.000 1.238 15 D CA 0.180 54.182 54.000 0.003 0.000 0.949 15 D CB 0.478 41.284 40.800 0.011 0.000 1.086 15 D HN 0.163 nan 8.370 nan 0.000 0.487 16 A N 1.202 124.017 122.820 -0.009 0.000 2.459 16 A HA 0.632 4.952 4.320 0.000 0.000 0.296 16 A C -2.682 174.885 177.584 -0.028 0.000 1.039 16 A CA -1.256 50.770 52.037 -0.017 0.000 0.698 16 A CB 1.439 20.424 19.000 -0.024 0.000 1.261 16 A HN -0.032 nan 8.150 nan 0.000 0.405 17 P HA 0.369 nan 4.420 nan 0.000 0.274 17 P C -0.463 176.800 177.300 -0.061 0.000 1.246 17 P CA -0.222 62.857 63.100 -0.035 0.000 0.795 17 P CB 0.579 32.264 31.700 -0.024 0.000 1.006 18 E N 1.534 121.698 120.200 -0.061 0.000 2.331 18 E HA 0.294 4.644 4.350 0.000 0.000 0.272 18 E C 0.074 176.607 176.600 -0.111 0.000 1.036 18 E CA -0.436 55.911 56.400 -0.088 0.000 0.864 18 E CB 0.762 30.423 29.700 -0.065 0.000 1.035 18 E HN 0.203 nan 8.360 nan 0.000 0.408 19 R N 1.622 122.003 120.500 -0.197 0.000 2.919 19 R HA 0.282 4.622 4.340 0.000 0.000 0.260 19 R C 0.657 176.835 176.300 -0.204 0.000 1.067 19 R CA -0.864 55.094 56.100 -0.236 0.000 1.003 19 R CB 0.453 30.441 30.300 -0.519 0.000 1.192 19 R HN 0.439 nan 8.270 nan 0.000 0.488 20 N N 0.616 119.278 118.700 -0.063 0.000 2.188 20 N HA -0.070 4.670 4.740 0.000 0.000 0.184 20 N C 0.528 176.071 175.510 0.055 0.000 1.018 20 N CA 1.227 54.302 53.050 0.042 0.000 0.858 20 N CB -0.238 38.337 38.487 0.147 0.000 0.989 20 N HN 0.387 nan 8.380 nan 0.000 0.426 21 F N 0.258 120.210 119.950 0.002 0.000 2.497 21 F HA 0.520 5.047 4.527 0.000 0.000 0.331 21 F C 0.510 176.313 175.800 0.004 0.000 1.060 21 F CA -1.794 56.207 58.000 0.002 0.000 0.989 21 F CB 0.568 39.569 39.000 0.002 0.000 1.245 21 F HN -0.194 nan 8.300 nan 0.000 0.486 22 R N 1.151 121.691 120.500 0.066 0.000 2.248 22 R HA 0.307 4.647 4.340 0.000 0.000 0.328 22 R C -0.927 175.413 176.300 0.066 0.000 1.067 22 R CA -0.352 55.732 56.100 -0.027 0.000 0.924 22 R CB 0.236 30.561 30.300 0.043 0.000 1.013 22 R HN 0.777 nan 8.270 nan 0.000 0.454 23 E N 1.459 121.576 120.200 -0.138 0.000 2.369 23 E HA 0.082 4.432 4.350 0.000 0.000 0.255 23 E C -0.236 176.414 176.600 0.083 0.000 1.172 23 E CA -0.321 56.094 56.400 0.025 0.000 0.932 23 E CB 1.042 30.677 29.700 -0.109 0.000 1.040 23 E HN 0.591 nan 8.360 nan 0.000 0.454 24 T N -0.161 114.463 114.554 0.116 0.000 2.950 24 T HA 0.474 4.824 4.350 0.000 0.000 0.288 24 T C -0.990 173.748 174.700 0.062 0.000 1.035 24 T CA -0.716 61.434 62.100 0.084 0.000 1.028 24 T CB 1.046 69.967 68.868 0.088 0.000 1.109 24 T HN 0.146 nan 8.240 nan 0.000 0.514 25 V N 4.103 124.050 119.914 0.056 0.000 2.628 25 V HA 0.549 4.669 4.120 0.000 0.000 0.306 25 V C -0.653 175.476 176.094 0.059 0.000 1.045 25 V CA -0.808 61.523 62.300 0.052 0.000 0.905 25 V CB 1.921 33.772 31.823 0.046 0.000 0.997 25 V HN 1.007 nan 8.190 nan 0.000 0.436 26 D N 3.632 124.070 120.400 0.063 0.000 2.527 26 D HA 0.403 5.043 4.640 0.000 0.000 0.233 26 D C -1.248 175.099 176.300 0.078 0.000 1.063 26 D CA -0.600 53.441 54.000 0.067 0.000 0.880 26 D CB 2.668 43.508 40.800 0.067 0.000 1.457 26 D HN 0.377 nan 8.370 nan 0.000 0.475 27 L N 0.595 121.860 121.223 0.069 0.000 2.322 27 L HA 0.723 5.063 4.340 0.000 0.000 0.281 27 L C -1.344 175.530 176.870 0.007 0.000 1.014 27 L CA -0.390 54.494 54.840 0.074 0.000 0.815 27 L CB 0.841 42.967 42.059 0.112 0.000 1.247 27 L HN 0.753 nan 8.230 nan 0.000 0.421 28 A N 5.444 128.279 122.820 0.025 0.000 2.343 28 A HA 0.739 5.059 4.320 0.000 0.000 0.308 28 A C -1.310 176.261 177.584 -0.022 0.000 1.092 28 A CA -0.469 51.453 52.037 -0.191 0.000 0.751 28 A CB 1.651 20.573 19.000 -0.130 0.000 1.203 28 A HN 0.463 nan 8.150 nan 0.000 0.452 29 V N 2.781 122.639 119.914 -0.094 0.000 2.540 29 V HA 0.432 4.552 4.120 0.000 0.000 0.302 29 V C -0.010 176.105 176.094 0.035 0.000 1.035 29 V CA -0.704 61.624 62.300 0.046 0.000 0.873 29 V CB 1.783 33.674 31.823 0.113 0.000 0.992 29 V HN 0.984 nan 8.190 nan 0.000 0.428 30 N N 3.356 122.111 118.700 0.092 0.000 2.319 30 N HA 0.781 5.521 4.740 0.000 0.000 0.305 30 N C -1.518 174.037 175.510 0.075 0.000 1.103 30 N CA -0.692 52.414 53.050 0.094 0.000 0.815 30 N CB 1.631 40.208 38.487 0.150 0.000 1.288 30 N HN 0.546 nan 8.380 nan 0.000 0.493 31 L N 1.633 122.896 121.223 0.066 0.000 2.341 31 L HA 0.582 4.922 4.340 0.000 0.000 0.267 31 L C -0.205 176.693 176.870 0.046 0.000 1.009 31 L CA -0.883 53.989 54.840 0.053 0.000 0.819 31 L CB 2.273 44.362 42.059 0.050 0.000 1.323 31 L HN 0.511 nan 8.230 nan 0.000 0.425 32 R N 1.513 122.036 120.500 0.038 0.000 2.803 32 R HA 0.231 4.571 4.340 0.000 0.000 0.276 32 R C -0.791 175.525 176.300 0.027 0.000 0.978 32 R CA -0.328 55.792 56.100 0.032 0.000 0.939 32 R CB 1.317 31.635 30.300 0.029 0.000 1.179 32 R HN 0.869 nan 8.270 nan 0.000 0.472 33 D N 2.644 123.058 120.400 0.023 0.000 2.686 33 D HA -0.214 4.426 4.640 0.000 0.000 0.235 33 D C -0.999 175.312 176.300 0.018 0.000 1.160 33 D CA 0.414 54.425 54.000 0.019 0.000 0.645 33 D CB -0.820 39.990 40.800 0.016 0.000 1.039 33 D HN 0.156 nan 8.370 nan 0.000 0.423 34 L N 0.871 122.107 121.223 0.021 0.000 2.307 34 L HA 0.410 4.750 4.340 0.000 0.000 0.284 34 L C -0.421 176.459 176.870 0.017 0.000 1.023 34 L CA -0.143 54.708 54.840 0.019 0.000 0.810 34 L CB 1.755 43.829 42.059 0.025 0.000 1.231 34 L HN 0.038 nan 8.230 nan 0.000 0.423 35 D N 4.743 125.150 120.400 0.012 0.000 2.411 35 D HA 0.077 4.717 4.640 0.000 0.000 0.225 35 D C 1.098 177.404 176.300 0.010 0.000 1.156 35 D CA -0.057 53.949 54.000 0.010 0.000 0.874 35 D CB 0.756 41.560 40.800 0.007 0.000 1.034 35 D HN 0.680 nan 8.370 nan 0.000 0.502 36 L N 4.609 125.840 121.223 0.013 0.000 2.093 36 L HA -0.129 4.211 4.340 0.000 0.000 0.208 36 L C 1.872 178.748 176.870 0.010 0.000 1.085 36 L CA 0.830 55.679 54.840 0.014 0.000 0.755 36 L CB -0.129 41.940 42.059 0.017 0.000 0.904 36 L HN 0.377 nan 8.230 nan 0.000 0.435 37 N N 0.092 118.796 118.700 0.008 0.000 2.104 37 N HA -0.149 4.591 4.740 0.000 0.000 0.190 37 N C 0.401 175.913 175.510 0.003 0.000 1.024 37 N CA 1.174 54.227 53.050 0.005 0.000 0.853 37 N CB -0.231 38.259 38.487 0.004 0.000 1.008 37 N HN 0.414 nan 8.380 nan 0.000 0.424 38 D N -0.192 120.210 120.400 0.003 0.000 2.398 38 D HA 0.146 4.786 4.640 0.000 0.000 0.264 38 D C -1.666 174.634 176.300 -0.000 0.000 1.263 38 D CA -1.037 52.964 54.000 0.000 0.000 1.037 38 D CB 0.043 40.842 40.800 -0.001 0.000 1.101 38 D HN 0.176 nan 8.370 nan 0.000 0.551 39 P HA 0.153 nan 4.420 nan 0.000 0.253 39 P C 0.351 177.646 177.300 -0.008 0.000 1.459 39 P CA 0.189 63.285 63.100 -0.006 0.000 0.908 39 P CB 0.283 31.976 31.700 -0.010 0.000 1.470 40 S N 0.622 116.319 115.700 -0.004 0.000 2.359 40 S HA -0.118 4.352 4.470 0.000 0.000 0.223 40 S C 1.165 175.761 174.600 -0.008 0.000 1.039 40 S CA 1.251 59.448 58.200 -0.006 0.000 1.042 40 S CB -0.447 62.754 63.200 0.002 0.000 0.915 40 S HN 0.338 nan 8.310 nan 0.000 0.439 41 N N 0.922 119.623 118.700 0.002 0.000 2.791 41 N HA 0.243 4.983 4.740 0.000 0.000 0.265 41 N C -1.034 174.479 175.510 0.006 0.000 1.580 41 N CA -0.016 53.035 53.050 0.001 0.000 0.809 41 N CB 1.020 39.517 38.487 0.016 0.000 1.178 41 N HN 0.162 nan 8.380 nan 0.000 0.499 42 R N 1.253 121.751 120.500 -0.003 0.000 2.265 42 R HA 0.498 4.838 4.340 0.000 0.000 0.328 42 R C -1.129 175.166 176.300 -0.007 0.000 0.969 42 R CA -0.380 55.723 56.100 0.004 0.000 0.832 42 R CB 0.968 31.271 30.300 0.005 0.000 1.139 42 R HN -0.068 nan 8.270 nan 0.000 0.457 43 V N 4.032 123.945 119.914 -0.002 0.000 2.531 43 V HA 0.159 4.279 4.120 0.000 0.000 0.301 43 V C -0.240 175.855 176.094 0.002 0.000 1.034 43 V CA -0.536 61.747 62.300 -0.028 0.000 0.865 43 V CB 1.752 33.520 31.823 -0.091 0.000 0.995 43 V HN 0.787 nan 8.190 nan 0.000 0.424 44 D N 1.459 121.860 120.400 0.002 0.000 2.407 44 D HA 0.072 4.712 4.640 0.000 0.000 0.208 44 D C 0.646 176.967 176.300 0.035 0.000 1.083 44 D CA 0.010 54.027 54.000 0.028 0.000 0.844 44 D CB 0.565 41.380 40.800 0.026 0.000 0.967 44 D HN 0.530 nan 8.370 nan 0.000 0.506 45 E N 0.524 120.723 120.200 -0.002 0.000 2.452 45 E HA 0.057 4.407 4.350 0.000 0.000 0.261 45 E C 0.177 176.805 176.600 0.047 0.000 0.987 45 E CA 0.092 56.493 56.400 0.000 0.000 0.926 45 E CB 0.541 30.211 29.700 -0.049 0.000 0.934 45 E HN 0.140 nan 8.360 nan 0.000 0.452 46 S N 0.931 116.664 115.700 0.055 0.000 2.438 46 S HA 0.507 4.977 4.470 0.000 0.000 0.293 46 S C -0.207 174.413 174.600 0.034 0.000 1.141 46 S CA -0.917 57.331 58.200 0.079 0.000 1.080 46 S CB 0.928 64.161 63.200 0.056 0.000 0.978 46 S HN 0.176 nan 8.310 nan 0.000 0.479 47 V N 4.293 124.236 119.914 0.049 0.000 2.407 47 V HA 0.337 4.457 4.120 0.000 0.000 0.291 47 V C -0.200 175.904 176.094 0.016 0.000 1.018 47 V CA -0.826 61.490 62.300 0.027 0.000 0.842 47 V CB 1.671 33.519 31.823 0.042 0.000 0.996 47 V HN 0.861 nan 8.190 nan 0.000 0.426 48 V N 6.394 126.301 119.914 -0.011 0.000 2.488 48 V HA 0.275 4.395 4.120 0.000 0.000 0.277 48 V C 0.322 176.418 176.094 0.003 0.000 1.046 48 V CA -0.305 61.981 62.300 -0.023 0.000 0.986 48 V CB 1.254 33.056 31.823 -0.036 0.000 0.989 48 V HN 0.613 nan 8.190 nan 0.000 0.475 49 L N 8.327 129.558 121.223 0.013 0.000 2.367 49 L HA 0.233 4.573 4.340 0.000 0.000 0.275 49 L C -0.840 176.039 176.870 0.015 0.000 1.129 49 L CA -1.292 53.563 54.840 0.026 0.000 0.839 49 L CB 1.032 43.115 42.059 0.039 0.000 1.133 49 L HN 0.500 nan 8.230 nan 0.000 0.453 50 P HA -0.084 nan 4.420 nan 0.000 0.217 50 P C 0.110 177.417 177.300 0.012 0.000 1.151 50 P CA 0.756 63.863 63.100 0.011 0.000 0.828 50 P CB 0.339 32.046 31.700 0.012 0.000 0.788 51 A N 0.546 123.376 122.820 0.017 0.000 2.273 51 A HA 0.597 4.917 4.320 0.000 0.000 0.315 51 A C 0.561 178.156 177.584 0.020 0.000 1.256 51 A CA -0.461 51.586 52.037 0.017 0.000 0.851 51 A CB 0.546 19.556 19.000 0.018 0.000 1.172 51 A HN 0.124 nan 8.150 nan 0.000 0.508 52 G N 1.279 110.088 108.800 0.016 0.000 2.398 52 G HA2 0.422 4.382 3.960 0.000 0.000 0.246 52 G HA3 0.422 4.382 3.960 0.000 0.000 0.246 52 G C 0.310 175.223 174.900 0.023 0.000 1.289 52 G CA 0.519 45.630 45.100 0.018 0.000 0.869 52 G HN 0.779 nan 8.290 nan 0.000 0.543 53 T N 0.343 114.914 114.554 0.030 0.000 2.881 53 T HA 0.486 4.836 4.350 0.000 0.000 0.278 53 T C 1.819 176.538 174.700 0.032 0.000 0.982 53 T CA 0.436 62.556 62.100 0.034 0.000 0.989 53 T CB 1.118 70.012 68.868 0.044 0.000 1.058 53 T HN 0.494 nan 8.240 nan 0.000 0.529 54 G N 0.534 109.354 108.800 0.033 0.000 2.422 54 G HA2 -0.034 3.926 3.960 0.000 0.000 0.218 54 G HA3 -0.034 3.926 3.960 0.000 0.000 0.218 54 G C 0.643 175.565 174.900 0.036 0.000 1.140 54 G CA 0.512 45.632 45.100 0.032 0.000 0.775 54 G HN 0.695 nan 8.290 nan 0.000 0.545 55 Q N 0.889 120.715 119.800 0.044 0.000 2.271 55 Q HA 0.339 4.679 4.340 0.000 0.000 0.258 55 Q C -0.416 175.611 176.000 0.046 0.000 0.936 55 Q CA -0.604 55.227 55.803 0.046 0.000 0.909 55 Q CB 0.968 29.738 28.738 0.055 0.000 1.253 55 Q HN 0.569 nan 8.270 nan 0.000 0.440 56 E N 2.124 122.348 120.200 0.040 0.000 2.313 56 E HA 0.229 4.579 4.350 0.000 0.000 0.272 56 E C -0.677 175.959 176.600 0.060 0.000 1.038 56 E CA -0.669 55.758 56.400 0.045 0.000 0.863 56 E CB 1.343 31.062 29.700 0.032 0.000 1.060 56 E HN 0.374 nan 8.360 nan 0.000 0.402 57 T N 1.468 116.078 114.554 0.093 0.000 2.913 57 T HA 0.032 4.382 4.350 0.000 0.000 0.297 57 T C -0.123 174.646 174.700 0.116 0.000 1.029 57 T CA -0.212 61.971 62.100 0.138 0.000 1.104 57 T CB 0.886 69.931 68.868 0.295 0.000 0.964 57 T HN 0.561 nan 8.240 nan 0.000 0.532 58 T N 5.388 119.982 114.554 0.067 0.000 2.779 58 T HA 0.455 4.805 4.350 0.000 0.000 0.296 58 T C -0.190 174.526 174.700 0.026 0.000 0.938 58 T CA -0.383 61.727 62.100 0.017 0.000 1.119 58 T CB -0.561 68.286 68.868 -0.036 0.000 0.891 58 T HN 0.466 nan 8.240 nan 0.000 0.526 59 I N 5.738 126.321 120.570 0.022 0.000 2.474 59 I HA 0.440 4.610 4.170 0.000 0.000 0.294 59 I C -0.067 176.004 176.117 -0.077 0.000 1.005 59 I CA -1.307 60.005 61.300 0.021 0.000 1.113 59 I CB 2.158 40.197 38.000 0.065 0.000 1.289 59 I HN 0.424 nan 8.210 nan 0.000 0.436 60 V N 4.598 124.396 119.914 -0.194 0.000 2.472 60 V HA 0.713 4.833 4.120 0.000 0.000 0.290 60 V C -0.467 175.621 176.094 -0.009 0.000 1.037 60 V CA -0.491 61.718 62.300 -0.151 0.000 0.908 60 V CB 1.573 33.225 31.823 -0.285 0.000 0.985 60 V HN 0.439 nan 8.190 nan 0.000 0.454 61 V N 5.338 125.282 119.914 0.050 0.000 2.638 61 V HA 0.489 4.609 4.120 0.000 0.000 0.306 61 V C -0.955 175.227 176.094 0.147 0.000 1.052 61 V CA -0.334 62.030 62.300 0.106 0.000 0.885 61 V CB 1.844 33.705 31.823 0.063 0.000 0.999 61 V HN 0.880 nan 8.190 nan 0.000 0.424 62 F N 5.032 125.020 119.950 0.064 0.000 2.311 62 F HA 0.800 5.327 4.527 0.000 0.000 0.371 62 F C 0.426 176.252 175.800 0.045 0.000 1.083 62 F CA -0.410 57.625 58.000 0.059 0.000 1.113 62 F CB 0.671 39.720 39.000 0.080 0.000 1.349 62 F HN 0.633 nan 8.300 nan 0.000 0.470 63 A N 4.427 127.241 122.820 -0.011 0.000 3.054 63 A HA 0.594 4.914 4.320 0.000 0.000 0.207 63 A C -0.356 177.263 177.584 0.058 0.000 1.942 63 A CA -0.229 51.841 52.037 0.056 0.000 0.878 63 A CB 0.201 19.192 19.000 -0.015 0.000 1.860 63 A HN 0.715 nan 8.150 nan 0.000 0.706 64 E N -2.976 117.239 120.200 0.026 0.000 2.433 64 E HA 0.464 4.814 4.350 0.000 0.000 0.273 64 E C 0.903 177.495 176.600 -0.013 0.000 0.950 64 E CA -0.174 56.246 56.400 0.033 0.000 0.796 64 E CB 1.507 31.247 29.700 0.067 0.000 1.330 64 E HN 0.576 nan 8.360 nan 0.000 0.455 65 G N 0.886 109.681 108.800 -0.009 0.000 2.440 65 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 65 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 65 G C 0.941 175.834 174.900 -0.012 0.000 1.154 65 G CA 1.109 46.197 45.100 -0.020 0.000 0.767 65 G HN 0.554 nan 8.290 nan 0.000 0.552 66 E N 0.075 120.276 120.200 0.001 0.000 2.072 66 E HA -0.029 4.321 4.350 0.000 0.000 0.191 66 E C 2.767 179.367 176.600 0.001 0.000 0.985 66 E CA 1.481 57.883 56.400 0.003 0.000 0.801 66 E CB -0.494 29.212 29.700 0.009 0.000 0.750 66 E HN 0.315 nan 8.360 nan 0.000 0.452 67 T N 0.440 114.998 114.554 0.006 0.000 2.995 67 T HA -0.039 4.311 4.350 0.000 0.000 0.269 67 T C 1.841 176.537 174.700 -0.006 0.000 1.091 67 T CA 0.808 62.912 62.100 0.007 0.000 1.128 67 T CB -0.232 68.650 68.868 0.022 0.000 0.891 67 T HN 0.261 nan 8.240 nan 0.000 0.492 68 A N 2.103 124.910 122.820 -0.021 0.000 1.917 68 A HA -0.082 4.238 4.320 0.000 0.000 0.219 68 A C 2.171 179.740 177.584 -0.025 0.000 1.182 68 A CA 1.204 53.220 52.037 -0.036 0.000 0.633 68 A CB -0.694 18.275 19.000 -0.051 0.000 0.819 68 A HN 0.367 nan 8.150 nan 0.000 0.448 69 L N -0.787 120.425 121.223 -0.018 0.000 2.046 69 L HA -0.120 4.220 4.340 0.000 0.000 0.208 69 L C 2.686 179.550 176.870 -0.010 0.000 1.077 69 L CA 1.553 56.385 54.840 -0.014 0.000 0.747 69 L CB -1.518 40.535 42.059 -0.010 0.000 0.896 69 L HN 0.389 nan 8.230 nan 0.000 0.432 70 R N 0.169 120.665 120.500 -0.006 0.000 2.096 70 R HA -0.062 4.278 4.340 0.000 0.000 0.235 70 R C 2.251 178.549 176.300 -0.003 0.000 1.127 70 R CA 1.339 57.437 56.100 -0.003 0.000 0.968 70 R CB -0.703 29.598 30.300 0.001 0.000 0.861 70 R HN 0.347 nan 8.270 nan 0.000 0.440 71 A N 1.479 124.296 122.820 -0.005 0.000 1.933 71 A HA -0.146 4.174 4.320 0.000 0.000 0.218 71 A C 2.005 179.585 177.584 -0.008 0.000 1.175 71 A CA 1.171 53.206 52.037 -0.004 0.000 0.628 71 A CB -0.214 18.782 19.000 -0.007 0.000 0.814 71 A HN 0.182 nan 8.150 nan 0.000 0.444 72 E N 0.031 120.224 120.200 -0.012 0.000 2.110 72 E HA -0.164 4.186 4.350 0.000 0.000 0.193 72 E C 1.889 178.484 176.600 -0.008 0.000 0.988 72 E CA 1.015 57.408 56.400 -0.013 0.000 0.804 72 E CB -0.257 29.434 29.700 -0.015 0.000 0.745 72 E HN 0.607 nan 8.360 nan 0.000 0.458 73 E N 0.531 120.727 120.200 -0.007 0.000 2.110 73 E HA -0.121 4.229 4.350 0.000 0.000 0.193 73 E C 2.294 178.891 176.600 -0.004 0.000 0.988 73 E CA 0.621 57.018 56.400 -0.005 0.000 0.804 73 E CB -0.193 29.505 29.700 -0.004 0.000 0.745 73 E HN 0.117 nan 8.360 nan 0.000 0.458 74 V N 1.076 120.987 119.914 -0.004 0.000 2.594 74 V HA -0.156 3.964 4.120 0.000 0.000 0.253 74 V C 1.236 177.329 176.094 -0.002 0.000 1.069 74 V CA 0.935 63.233 62.300 -0.003 0.000 1.082 74 V CB -1.040 30.782 31.823 -0.003 0.000 0.680 74 V HN 0.389 nan 8.190 nan 0.000 0.469 75 A N 1.128 123.946 122.820 -0.003 0.000 2.667 75 A HA -0.208 4.112 4.320 0.000 0.000 0.298 75 A C 0.639 178.222 177.584 -0.002 0.000 1.483 75 A CA 0.849 52.884 52.037 -0.003 0.000 0.738 75 A CB -1.876 17.123 19.000 -0.001 0.000 1.067 75 A HN 0.784 nan 8.150 nan 0.000 0.451 76 D N -0.300 120.099 120.400 -0.002 0.000 2.475 76 D HA 0.474 5.114 4.640 0.000 0.000 0.286 76 D C 0.067 176.362 176.300 -0.008 0.000 1.205 76 D CA -0.212 53.787 54.000 -0.002 0.000 1.092 76 D CB 0.036 40.837 40.800 0.001 0.000 1.147 76 D HN 0.253 nan 8.370 nan 0.000 0.575 77 D N -1.494 118.896 120.400 -0.017 0.000 2.393 77 D HA 0.487 5.127 4.640 0.000 0.000 0.246 77 D C -0.444 175.847 176.300 -0.015 0.000 1.275 77 D CA -0.128 53.859 54.000 -0.021 0.000 0.979 77 D CB 0.823 41.601 40.800 -0.038 0.000 1.101 77 D HN 0.148 nan 8.370 nan 0.000 0.505 78 V N 0.386 120.292 119.914 -0.012 0.000 2.924 78 V HA 0.392 4.512 4.120 0.000 0.000 0.300 78 V C -1.349 174.732 176.094 -0.022 0.000 1.227 78 V CA -0.762 61.527 62.300 -0.018 0.000 0.954 78 V CB 1.888 33.693 31.823 -0.029 0.000 1.055 78 V HN 0.240 nan 8.190 nan 0.000 0.429 79 L N 3.693 124.893 121.223 -0.038 0.000 2.470 79 L HA 0.602 4.942 4.340 0.000 0.000 0.268 79 L C -0.259 176.463 176.870 -0.246 0.000 0.964 79 L CA -0.190 54.611 54.840 -0.065 0.000 0.839 79 L CB 1.884 43.970 42.059 0.044 0.000 1.276 79 L HN 0.534 nan 8.230 nan 0.000 0.403 80 D N 1.440 121.679 120.400 -0.269 0.000 2.398 80 D HA 0.149 4.789 4.640 0.000 0.000 0.247 80 D C 0.909 176.840 176.300 -0.614 0.000 1.227 80 D CA -0.266 53.481 54.000 -0.421 0.000 0.980 80 D CB 1.236 41.900 40.800 -0.227 0.000 1.106 80 D HN 0.576 nan 8.370 nan 0.000 0.493 81 E N 0.032 119.828 120.200 -0.674 0.000 2.077 81 E HA -0.206 4.144 4.350 0.000 0.000 0.193 81 E C 1.370 177.984 176.600 0.024 0.000 0.989 81 E CA 1.432 57.658 56.400 -0.289 0.000 0.800 81 E CB 0.011 29.757 29.700 0.077 0.000 0.746 81 E HN 0.520 nan 8.360 nan 0.000 0.452 82 D N 0.584 120.956 120.400 -0.047 0.000 2.144 82 D HA -0.211 4.429 4.640 0.000 0.000 0.200 82 D C 1.872 178.158 176.300 -0.023 0.000 0.978 82 D CA 1.089 55.080 54.000 -0.014 0.000 0.833 82 D CB -0.251 40.532 40.800 -0.028 0.000 0.961 82 D HN 0.147 nan 8.370 nan 0.000 0.470 83 E N -0.480 119.689 120.200 -0.052 0.000 2.110 83 E HA -0.168 4.182 4.350 0.000 0.000 0.193 83 E C 1.962 178.538 176.600 -0.039 0.000 0.988 83 E CA 0.467 56.839 56.400 -0.047 0.000 0.804 83 E CB -0.098 29.570 29.700 -0.053 0.000 0.745 83 E HN 0.301 nan 8.360 nan 0.000 0.458 84 L N 1.466 122.710 121.223 0.034 0.000 2.046 84 L HA -0.163 4.177 4.340 0.000 0.000 0.208 84 L C 1.822 178.630 176.870 -0.102 0.000 1.077 84 L CA 1.855 56.734 54.840 0.065 0.000 0.747 84 L CB -0.254 42.060 42.059 0.427 0.000 0.896 84 L HN 0.116 nan 8.230 nan 0.000 0.432 85 E N -0.667 119.522 120.200 -0.020 0.000 2.110 85 E HA -0.287 4.063 4.350 0.000 0.000 0.193 85 E C 2.032 178.556 176.600 -0.128 0.000 0.988 85 E CA 1.286 57.651 56.400 -0.058 0.000 0.804 85 E CB -0.161 29.539 29.700 -0.001 0.000 0.745 85 E HN 0.628 nan 8.360 nan 0.000 0.458 86 E N 0.964 121.095 120.200 -0.114 0.000 2.153 86 E HA -0.196 4.154 4.350 0.000 0.000 0.194 86 E C 2.036 178.529 176.600 -0.179 0.000 0.988 86 E CA 0.605 56.941 56.400 -0.107 0.000 0.811 86 E CB 0.008 29.665 29.700 -0.072 0.000 0.746 86 E HN 0.246 nan 8.360 nan 0.000 0.466 87 L N 0.731 121.741 121.223 -0.356 0.000 2.131 87 L HA -0.046 4.294 4.340 0.000 0.000 0.210 87 L C 1.529 178.008 176.870 -0.652 0.000 1.092 87 L CA 0.447 54.926 54.840 -0.601 0.000 0.759 87 L CB -0.814 40.559 42.059 -1.143 0.000 0.903 87 L HN 0.128 nan 8.230 nan 0.000 0.435 88 G N -0.579 107.873 108.800 -0.581 0.000 2.225 88 G HA2 0.274 4.234 3.960 0.000 0.000 0.245 88 G HA3 0.274 4.234 3.960 0.000 0.000 0.245 88 G C 1.066 176.026 174.900 0.100 0.000 1.249 88 G CA 0.328 45.406 45.100 -0.038 0.000 0.919 88 G HN 0.514 nan 8.290 nan 0.000 0.486 89 G N 2.201 111.144 108.800 0.238 0.000 2.234 89 G HA2 -0.240 3.720 3.960 0.000 0.000 0.235 89 G HA3 -0.240 3.720 3.960 0.000 0.000 0.235 89 G C 0.154 175.138 174.900 0.140 0.000 0.997 89 G CA 0.260 45.442 45.100 0.137 0.000 0.623 89 G HN 0.753 nan 8.290 nan 0.000 0.514 90 D N 1.519 122.045 120.400 0.210 0.000 2.456 90 D HA 0.453 5.093 4.640 0.000 0.000 0.219 90 D C 0.855 177.264 176.300 0.180 0.000 1.126 90 D CA -0.498 53.599 54.000 0.161 0.000 0.890 90 D CB 1.066 41.947 40.800 0.136 0.000 1.025 90 D HN 0.104 nan 8.370 nan 0.000 0.511 91 D N 0.918 121.373 120.400 0.091 0.000 2.117 91 D HA -0.171 4.469 4.640 0.000 0.000 0.198 91 D C 1.499 177.821 176.300 0.037 0.000 0.982 91 D CA 0.861 54.884 54.000 0.039 0.000 0.828 91 D CB 0.328 41.136 40.800 0.013 0.000 0.967 91 D HN 0.424 nan 8.370 nan 0.000 0.464 92 D N 0.640 121.069 120.400 0.048 0.000 2.084 92 D HA -0.120 4.520 4.640 0.000 0.000 0.194 92 D C 1.946 178.281 176.300 0.058 0.000 0.990 92 D CA 1.387 55.410 54.000 0.039 0.000 0.826 92 D CB 0.138 40.959 40.800 0.034 0.000 0.971 92 D HN 0.073 nan 8.370 nan 0.000 0.453 93 A N 1.024 123.900 122.820 0.093 0.000 1.902 93 A HA -0.001 4.319 4.320 0.000 0.000 0.217 93 A C 2.440 180.113 177.584 0.149 0.000 1.181 93 A CA 2.360 54.467 52.037 0.117 0.000 0.623 93 A CB -0.828 18.253 19.000 0.136 0.000 0.818 93 A HN 0.343 nan 8.150 nan 0.000 0.443 94 A N -0.189 122.739 122.820 0.180 0.000 1.902 94 A HA -0.163 4.157 4.320 0.000 0.000 0.217 94 A C 2.110 179.694 177.584 -0.000 0.000 1.181 94 A CA 1.843 53.923 52.037 0.072 0.000 0.623 94 A CB -0.436 18.340 19.000 -0.374 0.000 0.818 94 A HN 0.536 nan 8.150 nan 0.000 0.443 95 K N -0.663 119.729 120.400 -0.013 0.000 2.097 95 K HA -0.169 4.151 4.320 0.000 0.000 0.206 95 K C 1.795 178.409 176.600 0.023 0.000 1.049 95 K CA 1.324 57.601 56.287 -0.016 0.000 0.933 95 K CB -0.180 32.309 32.500 -0.018 0.000 0.717 95 K HN 0.480 nan 8.250 nan 0.000 0.442 96 D N 1.141 121.567 120.400 0.043 0.000 2.097 96 D HA -0.132 4.508 4.640 0.000 0.000 0.195 96 D C 1.790 178.134 176.300 0.072 0.000 0.989 96 D CA 1.081 55.109 54.000 0.047 0.000 0.827 96 D CB -0.028 40.800 40.800 0.046 0.000 0.966 96 D HN 0.074 nan 8.370 nan 0.000 0.456 97 L N 0.110 121.401 121.223 0.114 0.000 2.046 97 L HA -0.129 4.211 4.340 0.000 0.000 0.208 97 L C 2.664 179.692 176.870 0.264 0.000 1.077 97 L CA 1.221 56.164 54.840 0.171 0.000 0.747 97 L CB -0.551 41.657 42.059 0.249 0.000 0.896 97 L HN 0.027 nan 8.230 nan 0.000 0.432 98 A N -0.326 122.629 122.820 0.226 0.000 1.902 98 A HA -0.259 4.061 4.320 0.000 0.000 0.217 98 A C 2.047 179.754 177.584 0.205 0.000 1.181 98 A CA 2.014 54.205 52.037 0.256 0.000 0.623 98 A CB -0.513 18.485 19.000 -0.003 0.000 0.818 98 A HN 0.408 nan 8.150 nan 0.000 0.443 99 D N 0.490 120.946 120.400 0.093 0.000 2.103 99 D HA -0.162 4.478 4.640 0.000 0.000 0.199 99 D C 1.462 177.782 176.300 0.034 0.000 0.978 99 D CA 1.614 55.641 54.000 0.046 0.000 0.829 99 D CB -0.277 40.532 40.800 0.016 0.000 0.981 99 D HN 0.544 nan 8.370 nan 0.000 0.464 100 D N -1.008 119.411 120.400 0.032 0.000 2.269 100 D HA -0.060 4.580 4.640 0.000 0.000 0.208 100 D C 0.177 176.453 176.300 -0.041 0.000 0.963 100 D CA 0.614 54.611 54.000 -0.004 0.000 0.864 100 D CB -0.539 40.259 40.800 -0.004 0.000 0.936 100 D HN 0.023 nan 8.370 nan 0.000 0.505 101 T N 0.188 114.705 114.554 -0.063 0.000 2.855 101 T HA 0.220 4.570 4.350 0.000 0.000 0.281 101 T C -0.036 174.515 174.700 -0.249 0.000 1.007 101 T CA -0.672 61.298 62.100 -0.217 0.000 1.009 101 T CB 2.082 70.672 68.868 -0.462 0.000 0.983 101 T HN -0.198 nan 8.240 nan 0.000 0.455 102 D N 0.924 121.133 120.400 -0.318 0.000 2.137 102 D HA 0.117 4.757 4.640 0.000 0.000 0.202 102 D C -0.027 175.732 176.300 -0.901 0.000 0.970 102 D CA 1.318 54.953 54.000 -0.608 0.000 0.837 102 D CB 0.134 40.463 40.800 -0.787 0.000 0.981 102 D HN 0.418 nan 8.370 nan 0.000 0.475 103 F N -0.994 118.868 119.950 -0.148 0.000 2.563 103 F HA 0.470 4.997 4.527 0.000 0.000 0.316 103 F C -0.770 174.864 175.800 -0.276 0.000 1.076 103 F CA -1.122 56.860 58.000 -0.030 0.000 0.921 103 F CB 1.544 40.548 39.000 0.007 0.000 1.209 103 F HN -0.375 nan 8.300 nan 0.000 0.462 104 F N 3.197 123.275 119.950 0.213 0.000 2.496 104 F HA 0.576 5.103 4.527 0.000 0.000 0.341 104 F C -0.466 175.419 175.800 0.141 0.000 1.134 104 F CA -0.897 57.191 58.000 0.146 0.000 0.968 104 F CB 1.286 40.343 39.000 0.094 0.000 1.205 104 F HN 0.152 nan 8.300 nan 0.000 0.436 105 I N 3.439 124.154 120.570 0.242 0.000 2.362 105 I HA 0.704 4.874 4.170 0.000 0.000 0.289 105 I C -0.233 176.003 176.117 0.198 0.000 0.994 105 I CA -0.752 60.661 61.300 0.188 0.000 1.158 105 I CB 1.524 39.599 38.000 0.126 0.000 1.315 105 I HN 0.646 nan 8.210 nan 0.000 0.451 106 A N 4.757 127.671 122.820 0.157 0.000 2.350 106 A HA 0.630 4.950 4.320 0.000 0.000 0.324 106 A C -0.470 177.173 177.584 0.098 0.000 1.118 106 A CA -0.578 51.538 52.037 0.131 0.000 0.783 106 A CB 1.385 20.368 19.000 -0.029 0.000 1.236 106 A HN 0.686 nan 8.150 nan 0.000 0.457 107 E N 1.011 121.312 120.200 0.168 0.000 2.398 107 E HA 0.344 4.694 4.350 0.000 0.000 0.263 107 E C 0.088 176.713 176.600 0.041 0.000 1.046 107 E CA -0.225 56.257 56.400 0.136 0.000 0.908 107 E CB 0.418 30.254 29.700 0.227 0.000 0.963 107 E HN 0.508 nan 8.360 nan 0.000 0.431 108 K N 2.415 122.837 120.400 0.036 0.000 2.382 108 K HA 0.466 4.786 4.320 0.000 0.000 0.275 108 K C 0.865 177.470 176.600 0.008 0.000 1.009 108 K CA 0.331 56.622 56.287 0.007 0.000 0.970 108 K CB 0.906 33.413 32.500 0.012 0.000 0.934 108 K HN 0.599 nan 8.250 nan 0.000 0.479 109 G N 1.520 110.307 108.800 -0.020 0.000 2.561 109 G HA2 -0.264 3.696 3.960 0.000 0.000 0.203 109 G HA3 -0.264 3.696 3.960 0.000 0.000 0.203 109 G C 0.422 175.287 174.900 -0.059 0.000 1.101 109 G CA 0.035 45.130 45.100 -0.008 0.000 0.711 109 G HN 0.570 nan 8.290 nan 0.000 0.511 110 L N 1.721 122.852 121.223 -0.154 0.000 2.418 110 L HA 0.435 4.775 4.340 0.000 0.000 0.218 110 L C 2.464 179.121 176.870 -0.356 0.000 1.125 110 L CA 2.170 56.731 54.840 -0.464 0.000 0.835 110 L CB -0.551 40.745 42.059 -1.272 0.000 0.953 110 L HN 0.594 nan 8.230 nan 0.000 0.454 111 M N -0.125 119.362 119.600 -0.188 0.000 2.108 111 M HA -0.315 4.165 4.480 0.000 0.000 0.261 111 M C 2.196 178.433 176.300 -0.106 0.000 1.066 111 M CA 2.132 57.355 55.300 -0.127 0.000 1.107 111 M CB -0.138 32.423 32.600 -0.064 0.000 1.356 111 M HN 0.366 nan 8.290 nan 0.000 0.406 112 Q N -0.006 119.742 119.800 -0.086 0.000 2.084 112 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 112 Q C 1.412 177.376 176.000 -0.060 0.000 0.978 112 Q CA 2.043 57.812 55.803 -0.058 0.000 0.844 112 Q CB -0.094 28.621 28.738 -0.039 0.000 0.898 112 Q HN 0.573 nan 8.270 nan 0.000 0.426 113 D N 0.605 120.951 120.400 -0.090 0.000 2.117 113 D HA -0.163 4.477 4.640 0.000 0.000 0.197 113 D C 1.911 178.186 176.300 -0.041 0.000 0.987 113 D CA 1.042 55.004 54.000 -0.063 0.000 0.829 113 D CB -0.180 40.564 40.800 -0.093 0.000 0.961 113 D HN 0.368 nan 8.370 nan 0.000 0.460 114 I N 0.894 121.390 120.570 -0.123 0.000 2.226 114 I HA -0.161 4.009 4.170 0.000 0.000 0.245 114 I C 2.244 178.346 176.117 -0.024 0.000 1.100 114 I CA 1.474 62.741 61.300 -0.055 0.000 1.374 114 I CB -0.149 37.788 38.000 -0.105 0.000 1.057 114 I HN -0.054 nan 8.210 nan 0.000 0.413 115 G N 0.452 109.222 108.800 -0.050 0.000 2.418 115 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 115 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 115 G C 1.801 176.675 174.900 -0.043 0.000 1.158 115 G CA 0.800 45.867 45.100 -0.055 0.000 0.771 115 G HN 0.358 nan 8.290 nan 0.000 0.545 116 R N -1.164 119.331 120.500 -0.008 0.000 2.062 116 R HA -0.091 4.249 4.340 0.000 0.000 0.231 116 R C 2.288 178.607 176.300 0.032 0.000 1.136 116 R CA 1.414 57.520 56.100 0.011 0.000 0.948 116 R CB -0.516 29.805 30.300 0.035 0.000 0.845 116 R HN 0.406 nan 8.270 nan 0.000 0.430 117 Y N 0.659 120.938 120.300 -0.034 0.000 2.153 117 Y HA -0.117 4.433 4.550 0.000 0.000 0.289 117 Y C 1.903 177.786 175.900 -0.030 0.000 1.127 117 Y CA 1.363 59.453 58.100 -0.018 0.000 1.131 117 Y CB -0.173 38.292 38.460 0.008 0.000 0.995 117 Y HN 0.011 nan 8.280 nan 0.000 0.505 118 L N -0.547 120.581 121.223 -0.158 0.000 2.131 118 L HA 0.015 4.355 4.340 0.000 0.000 0.206 118 L C 2.582 179.278 176.870 -0.291 0.000 1.087 118 L CA 1.539 56.221 54.840 -0.264 0.000 0.767 118 L CB -2.086 39.900 42.059 -0.122 0.000 0.917 118 L HN 0.444 nan 8.230 nan 0.000 0.441 119 G N -0.673 108.006 108.800 -0.202 0.000 2.440 119 G HA2 -0.334 3.626 3.960 0.000 0.000 0.218 119 G HA3 -0.334 3.626 3.960 0.000 0.000 0.218 119 G C 1.720 176.512 174.900 -0.179 0.000 1.154 119 G CA 1.499 46.489 45.100 -0.183 0.000 0.767 119 G HN 0.325 nan 8.290 nan 0.000 0.552 120 T N 0.077 114.530 114.554 -0.169 0.000 2.788 120 T HA -0.111 4.239 4.350 0.000 0.000 0.268 120 T C 2.485 177.092 174.700 -0.155 0.000 1.044 120 T CA 1.704 63.720 62.100 -0.141 0.000 1.139 120 T CB -0.187 68.605 68.868 -0.127 0.000 0.867 120 T HN 0.042 nan 8.240 nan 0.000 0.454 121 V N 1.210 121.001 119.914 -0.205 0.000 2.488 121 V HA 0.015 4.135 4.120 0.000 0.000 0.246 121 V C 2.605 178.591 176.094 -0.179 0.000 1.046 121 V CA 1.204 63.395 62.300 -0.183 0.000 1.053 121 V CB -0.573 31.128 31.823 -0.204 0.000 0.679 121 V HN 0.453 nan 8.190 nan 0.000 0.458 122 L N 0.637 121.709 121.223 -0.252 0.000 2.056 122 L HA -0.023 4.317 4.340 0.000 0.000 0.207 122 L C 2.691 179.460 176.870 -0.168 0.000 1.078 122 L CA 1.647 56.319 54.840 -0.281 0.000 0.749 122 L CB -1.171 40.620 42.059 -0.447 0.000 0.901 122 L HN 0.462 nan 8.230 nan 0.000 0.433 123 G N 0.780 109.497 108.800 -0.139 0.000 2.446 123 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 123 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 123 G C -0.665 174.194 174.900 -0.068 0.000 1.168 123 G CA 0.637 45.682 45.100 -0.092 0.000 0.771 123 G HN 0.324 nan 8.290 nan 0.000 0.551 124 P HA 0.024 nan 4.420 nan 0.000 0.221 124 P C 1.703 178.977 177.300 -0.043 0.000 1.150 124 P CA 0.704 63.775 63.100 -0.049 0.000 0.800 124 P CB 0.066 31.736 31.700 -0.050 0.000 0.787 125 R N -1.207 119.261 120.500 -0.053 0.000 2.189 125 R HA 0.156 4.496 4.340 0.000 0.000 0.218 125 R C 1.586 177.869 176.300 -0.028 0.000 1.074 125 R CA 1.159 57.235 56.100 -0.040 0.000 0.991 125 R CB -1.116 29.160 30.300 -0.041 0.000 0.883 125 R HN 0.225 nan 8.270 nan 0.000 0.457 126 G N -0.296 108.486 108.800 -0.030 0.000 2.157 126 G HA2 -0.303 3.657 3.960 0.000 0.000 0.239 126 G HA3 -0.303 3.657 3.960 0.000 0.000 0.239 126 G C -0.160 174.736 174.900 -0.008 0.000 0.982 126 G CA 0.266 45.361 45.100 -0.009 0.000 0.650 126 G HN 0.331 nan 8.290 nan 0.000 0.527 127 K N -0.249 120.130 120.400 -0.035 0.000 2.168 127 K HA 0.906 5.226 4.320 0.000 0.000 0.239 127 K C 0.518 177.074 176.600 -0.073 0.000 0.999 127 K CA -0.402 55.867 56.287 -0.031 0.000 0.900 127 K CB 1.251 33.733 32.500 -0.029 0.000 1.111 127 K HN 0.557 nan 8.250 nan 0.000 0.452 128 M N -1.180 118.394 119.600 -0.043 0.000 2.732 128 M HA 0.482 4.962 4.480 0.000 0.000 0.272 128 M C -3.029 173.274 176.300 0.005 0.000 1.203 128 M CA -1.995 53.266 55.300 -0.065 0.000 0.841 128 M CB 2.185 34.781 32.600 -0.006 0.000 1.685 128 M HN 0.227 nan 8.290 nan 0.000 0.492 129 P HA 0.470 nan 4.420 nan 0.000 0.284 129 P C -1.567 175.801 177.300 0.113 0.000 1.258 129 P CA -0.010 63.146 63.100 0.093 0.000 0.824 129 P CB 1.137 32.856 31.700 0.031 0.000 1.038 130 E N 1.776 122.069 120.200 0.156 0.000 2.293 130 E HA 0.412 4.762 4.350 0.000 0.000 0.270 130 E C -2.564 174.092 176.600 0.093 0.000 0.879 130 E CA -2.239 54.227 56.400 0.111 0.000 0.756 130 E CB 1.936 31.707 29.700 0.119 0.000 1.208 130 E HN 0.289 nan 8.360 nan 0.000 0.428 131 P HA 0.134 nan 4.420 nan 0.000 0.275 131 P C -0.531 176.801 177.300 0.054 0.000 1.228 131 P CA -0.083 63.048 63.100 0.051 0.000 0.786 131 P CB 0.638 32.356 31.700 0.031 0.000 0.927 132 L N 2.655 123.915 121.223 0.061 0.000 2.439 132 L HA 0.249 4.589 4.340 0.000 0.000 0.261 132 L C 0.962 177.857 176.870 0.042 0.000 1.153 132 L CA -0.693 54.180 54.840 0.056 0.000 0.808 132 L CB 0.336 42.438 42.059 0.073 0.000 1.126 132 L HN 0.449 nan 8.230 nan 0.000 0.460 133 D N 1.343 121.762 120.400 0.032 0.000 2.360 133 D HA 0.074 4.714 4.640 0.000 0.000 0.242 133 D C -2.029 174.289 176.300 0.029 0.000 1.184 133 D CA -1.864 52.151 54.000 0.025 0.000 0.930 133 D CB 0.194 41.005 40.800 0.017 0.000 1.161 133 D HN 0.220 nan 8.370 nan 0.000 0.447 134 P HA -0.037 nan 4.420 nan 0.000 0.233 134 P C 0.202 177.516 177.300 0.024 0.000 1.167 134 P CA 0.372 63.488 63.100 0.026 0.000 0.770 134 P CB 0.202 31.915 31.700 0.021 0.000 0.837 135 D N 0.336 120.747 120.400 0.020 0.000 2.368 135 D HA -0.052 4.588 4.640 0.000 0.000 0.240 135 D C 1.058 177.368 176.300 0.018 0.000 1.169 135 D CA -0.020 53.989 54.000 0.016 0.000 0.906 135 D CB 0.646 41.453 40.800 0.012 0.000 1.187 135 D HN -0.169 nan 8.370 nan 0.000 0.435 136 D N 0.295 120.703 120.400 0.014 0.000 2.103 136 D HA -0.161 4.479 4.640 0.000 0.000 0.199 136 D C -0.156 176.151 176.300 0.011 0.000 0.978 136 D CA 0.692 54.700 54.000 0.013 0.000 0.829 136 D CB 0.061 40.867 40.800 0.009 0.000 0.981 136 D HN 0.362 nan 8.370 nan 0.000 0.464 137 D N 0.190 120.595 120.400 0.008 0.000 2.336 137 D HA 0.028 4.668 4.640 0.000 0.000 0.249 137 D C 0.854 177.158 176.300 0.007 0.000 1.213 137 D CA -0.177 53.827 54.000 0.006 0.000 0.870 137 D CB 1.094 41.896 40.800 0.003 0.000 1.076 137 D HN 0.010 nan 8.370 nan 0.000 0.483 138 V N 1.877 121.796 119.914 0.008 0.000 3.319 138 V HA 0.105 4.225 4.120 0.000 0.000 0.317 138 V C 1.668 177.764 176.094 0.004 0.000 1.411 138 V CA -0.290 62.015 62.300 0.009 0.000 1.112 138 V CB 0.100 31.933 31.823 0.018 0.000 1.031 138 V HN 0.301 nan 8.190 nan 0.000 0.448 139 V N 1.055 120.969 119.914 0.001 0.000 2.287 139 V HA -0.238 3.882 4.120 0.000 0.000 0.248 139 V C 2.756 178.846 176.094 -0.006 0.000 1.053 139 V CA 2.780 65.079 62.300 -0.002 0.000 1.027 139 V CB -0.634 31.188 31.823 -0.002 0.000 0.646 139 V HN 0.609 nan 8.190 nan 0.000 0.447 140 E N 0.292 120.488 120.200 -0.007 0.000 2.072 140 E HA -0.159 4.191 4.350 0.000 0.000 0.191 140 E C 2.211 178.800 176.600 -0.018 0.000 0.985 140 E CA 1.548 57.941 56.400 -0.011 0.000 0.801 140 E CB -0.584 29.110 29.700 -0.010 0.000 0.750 140 E HN 0.636 nan 8.360 nan 0.000 0.452 141 V N -0.536 119.369 119.914 -0.014 0.000 2.343 141 V HA -0.244 3.876 4.120 0.000 0.000 0.247 141 V C 2.058 178.132 176.094 -0.034 0.000 1.051 141 V CA 1.650 63.937 62.300 -0.022 0.000 1.036 141 V CB -0.698 31.120 31.823 -0.009 0.000 0.654 141 V HN 0.195 nan 8.190 nan 0.000 0.451 142 I N 0.520 121.077 120.570 -0.021 0.000 2.252 142 I HA -0.183 3.987 4.170 0.000 0.000 0.245 142 I C 2.875 178.969 176.117 -0.038 0.000 1.102 142 I CA 2.074 63.360 61.300 -0.024 0.000 1.385 142 I CB -0.616 37.381 38.000 -0.006 0.000 1.064 142 I HN 0.359 nan 8.210 nan 0.000 0.414 143 E N 0.642 120.824 120.200 -0.029 0.000 2.118 143 E HA -0.268 4.082 4.350 0.000 0.000 0.195 143 E C 2.270 178.842 176.600 -0.047 0.000 0.992 143 E CA 0.948 57.331 56.400 -0.028 0.000 0.804 143 E CB -0.191 29.498 29.700 -0.018 0.000 0.741 143 E HN 0.384 nan 8.360 nan 0.000 0.458 144 R N 0.534 120.998 120.500 -0.060 0.000 2.083 144 R HA -0.179 4.161 4.340 0.000 0.000 0.237 144 R C 2.250 178.465 176.300 -0.141 0.000 1.137 144 R CA 1.574 57.626 56.100 -0.080 0.000 0.951 144 R CB -0.128 30.126 30.300 -0.076 0.000 0.851 144 R HN 0.094 nan 8.270 nan 0.000 0.434 145 M N 1.063 120.548 119.600 -0.192 0.000 2.229 145 M HA -0.077 4.403 4.480 0.000 0.000 0.264 145 M C 1.618 177.745 176.300 -0.289 0.000 1.063 145 M CA 1.677 56.745 55.300 -0.387 0.000 1.114 145 M CB 0.125 32.516 32.600 -0.348 0.000 1.387 145 M HN 0.029 nan 8.290 nan 0.000 0.420 146 K N -0.343 119.994 120.400 -0.106 0.000 2.209 146 K HA -0.078 4.242 4.320 0.000 0.000 0.204 146 K C 0.188 176.790 176.600 0.003 0.000 1.048 146 K CA 0.951 57.229 56.287 -0.015 0.000 0.940 146 K CB -0.200 32.299 32.500 -0.002 0.000 0.729 146 K HN 0.320 nan 8.250 nan 0.000 0.451 147 N N 0.709 119.387 118.700 -0.036 0.000 2.535 147 N HA 0.027 4.767 4.740 0.000 0.000 0.294 147 N C -1.048 174.450 175.510 -0.021 0.000 1.408 147 N CA 0.108 53.157 53.050 -0.001 0.000 0.927 147 N CB 1.421 39.909 38.487 0.001 0.000 1.276 147 N HN -0.053 nan 8.380 nan 0.000 0.505 148 T N -0.440 114.066 114.554 -0.079 0.000 2.856 148 T HA 0.563 4.913 4.350 0.000 0.000 0.283 148 T C -0.858 173.926 174.700 0.140 0.000 1.008 148 T CA -0.565 61.474 62.100 -0.101 0.000 0.997 148 T CB 1.713 70.356 68.868 -0.374 0.000 0.992 148 T HN -0.105 nan 8.240 nan 0.000 0.454 149 V N 4.244 124.287 119.914 0.216 0.000 2.864 149 V HA 0.655 4.775 4.120 0.000 0.000 0.314 149 V C -0.736 175.571 176.094 0.355 0.000 1.073 149 V CA -0.750 61.755 62.300 0.342 0.000 0.956 149 V CB 2.024 33.992 31.823 0.242 0.000 1.023 149 V HN 0.989 nan 8.190 nan 0.000 0.435 150 Q N 3.620 123.638 119.800 0.362 0.000 2.314 150 Q HA 0.499 4.839 4.340 0.000 0.000 0.259 150 Q C -1.320 174.890 176.000 0.350 0.000 0.951 150 Q CA -0.732 55.256 55.803 0.309 0.000 0.909 150 Q CB 1.678 30.566 28.738 0.251 0.000 1.236 150 Q HN 0.757 nan 8.270 nan 0.000 0.444 151 L N 6.205 127.566 121.223 0.231 0.000 2.270 151 L HA 0.436 4.776 4.340 0.000 0.000 0.286 151 L C -1.024 175.887 176.870 0.068 0.000 1.059 151 L CA 0.244 55.099 54.840 0.025 0.000 0.839 151 L CB 0.199 41.971 42.059 -0.478 0.000 1.221 151 L HN 0.690 nan 8.230 nan 0.000 0.431 152 R N 2.724 123.460 120.500 0.393 0.000 2.799 152 R HA 0.872 5.212 4.340 0.000 0.000 0.270 152 R C -1.171 175.303 176.300 0.290 0.000 1.010 152 R CA -0.809 55.422 56.100 0.219 0.000 0.916 152 R CB 1.630 32.033 30.300 0.171 0.000 1.228 152 R HN 0.454 nan 8.270 nan 0.000 0.469 153 S N -1.574 114.224 115.700 0.164 0.000 2.806 153 S HA 0.890 5.360 4.470 0.000 0.000 0.306 153 S C -0.302 174.353 174.600 0.091 0.000 1.167 153 S CA 0.101 58.391 58.200 0.149 0.000 0.847 153 S CB 1.721 64.993 63.200 0.119 0.000 1.216 153 S HN 0.967 nan 8.310 nan 0.000 0.532 154 G N 0.688 109.531 108.800 0.071 0.000 4.329 154 G HA2 0.041 4.001 3.960 0.000 0.000 0.132 154 G HA3 0.041 4.001 3.960 0.000 0.000 0.132 154 G C 0.540 175.463 174.900 0.038 0.000 1.654 154 G CA 0.672 45.800 45.100 0.046 0.000 0.966 154 G HN 0.631 nan 8.290 nan 0.000 0.310 155 E N 0.111 120.334 120.200 0.038 0.000 2.216 155 E HA 0.223 4.573 4.350 0.000 0.000 0.192 155 E C 1.203 177.824 176.600 0.036 0.000 0.973 155 E CA -0.038 56.380 56.400 0.030 0.000 0.851 155 E CB 0.322 30.035 29.700 0.021 0.000 0.804 155 E HN 0.286 nan 8.360 nan 0.000 0.477 156 R N -0.105 120.425 120.500 0.051 0.000 2.832 156 R HA 0.353 4.693 4.340 0.000 0.000 0.271 156 R C -0.770 175.571 176.300 0.068 0.000 0.996 156 R CA -0.696 55.437 56.100 0.055 0.000 0.977 156 R CB 1.079 31.415 30.300 0.060 0.000 1.168 156 R HN -0.118 nan 8.270 nan 0.000 0.482 157 R N 1.569 122.105 120.500 0.061 0.000 4.138 157 R HA 0.138 4.478 4.340 0.000 0.000 0.206 157 R C -0.657 175.690 176.300 0.078 0.000 1.667 157 R CA 0.135 56.274 56.100 0.065 0.000 1.481 157 R CB 0.444 30.775 30.300 0.051 0.000 1.388 157 R HN 0.462 nan 8.270 nan 0.000 0.776 158 T N 0.250 114.864 114.554 0.100 0.000 2.840 158 T HA 0.448 4.798 4.350 0.000 0.000 0.317 158 T C -2.056 172.734 174.700 0.148 0.000 1.401 158 T CA -0.620 61.532 62.100 0.088 0.000 1.028 158 T CB 1.048 69.960 68.868 0.074 0.000 1.317 158 T HN 0.239 nan 8.240 nan 0.000 0.495 159 F N 3.649 123.544 119.950 -0.092 0.000 2.539 159 F HA 0.642 5.169 4.527 0.000 0.000 0.318 159 F C -1.049 174.637 175.800 -0.189 0.000 1.135 159 F CA -0.645 57.321 58.000 -0.057 0.000 0.915 159 F CB 1.367 40.355 39.000 -0.019 0.000 1.176 159 F HN 0.615 nan 8.300 nan 0.000 0.440 160 H N 3.887 122.208 119.070 -1.248 0.000 2.547 160 H HA 0.456 5.012 4.556 0.000 0.000 0.342 160 H C -0.793 173.807 175.328 -1.213 0.000 1.048 160 H CA -0.454 55.050 56.048 -0.906 0.000 1.204 160 H CB 2.324 31.850 29.762 -0.393 0.000 1.493 160 H HN 0.682 nan 8.280 nan 0.000 0.511 161 T N 1.937 116.143 114.554 -0.580 0.000 2.883 161 T HA 0.279 4.629 4.350 0.000 0.000 0.301 161 T C -0.781 173.930 174.700 0.017 0.000 1.158 161 T CA -0.863 61.135 62.100 -0.170 0.000 1.007 161 T CB 1.876 70.916 68.868 0.286 0.000 1.186 161 T HN 0.612 nan 8.240 nan 0.000 0.499 162 R N 3.196 123.743 120.500 0.078 0.000 2.216 162 R HA 0.483 4.823 4.340 0.000 0.000 0.332 162 R C 0.602 176.964 176.300 0.103 0.000 1.056 162 R CA -0.294 55.855 56.100 0.081 0.000 0.901 162 R CB 0.361 30.710 30.300 0.081 0.000 1.039 162 R HN 0.522 nan 8.270 nan 0.000 0.456 163 V N 3.658 123.625 119.914 0.089 0.000 2.649 163 V HA 0.224 4.344 4.120 0.000 0.000 0.248 163 V C 1.149 177.285 176.094 0.071 0.000 1.054 163 V CA 1.376 63.727 62.300 0.085 0.000 1.073 163 V CB -0.190 31.678 31.823 0.075 0.000 0.699 163 V HN 1.067 nan 8.190 nan 0.000 0.463 164 G N -1.194 107.646 108.800 0.066 0.000 2.350 164 G HA2 0.481 4.441 3.960 0.000 0.000 0.282 164 G HA3 0.481 4.441 3.960 0.000 0.000 0.282 164 G C -1.010 173.922 174.900 0.053 0.000 1.314 164 G CA -0.222 44.912 45.100 0.057 0.000 0.915 164 G HN 0.546 nan 8.290 nan 0.000 0.499 165 A N -0.671 122.176 122.820 0.045 0.000 2.269 165 A HA 0.728 5.048 4.320 0.000 0.000 0.319 165 A C 1.235 178.835 177.584 0.027 0.000 1.110 165 A CA 0.750 52.813 52.037 0.042 0.000 0.847 165 A CB 0.734 19.759 19.000 0.041 0.000 1.161 165 A HN 1.305 nan 8.150 nan 0.000 0.497 166 E N 0.145 120.354 120.200 0.015 0.000 2.268 166 E HA -0.170 4.180 4.350 0.000 0.000 0.195 166 E C 0.133 176.731 176.600 -0.004 0.000 0.995 166 E CA 1.241 57.641 56.400 -0.001 0.000 0.836 166 E CB -0.161 29.523 29.700 -0.026 0.000 0.763 166 E HN 0.684 nan 8.360 nan 0.000 0.491 167 D N 0.924 121.324 120.400 -0.000 0.000 2.178 167 D HA -0.079 4.561 4.640 0.000 0.000 0.201 167 D C 1.019 177.321 176.300 0.004 0.000 0.980 167 D CA 0.826 54.826 54.000 -0.001 0.000 0.842 167 D CB -0.036 40.767 40.800 0.005 0.000 0.948 167 D HN 0.314 nan 8.370 nan 0.000 0.472 168 M N 0.515 120.121 119.600 0.010 0.000 2.167 168 M HA -0.005 4.475 4.480 0.000 0.000 0.300 168 M C 0.866 177.171 176.300 0.009 0.000 1.171 168 M CA 0.147 55.454 55.300 0.012 0.000 1.171 168 M CB 0.745 33.355 32.600 0.017 0.000 1.396 168 M HN -0.226 nan 8.290 nan 0.000 0.466 169 S N -0.070 115.635 115.700 0.009 0.000 2.601 169 S HA 0.422 4.892 4.470 0.000 0.000 0.271 169 S C 0.906 175.512 174.600 0.009 0.000 1.305 169 S CA -0.076 58.128 58.200 0.007 0.000 1.022 169 S CB 1.260 64.463 63.200 0.006 0.000 0.940 169 S HN 0.660 nan 8.310 nan 0.000 0.525 170 A N 3.471 126.296 122.820 0.008 0.000 1.933 170 A HA -0.067 4.253 4.320 0.000 0.000 0.218 170 A C 1.804 179.394 177.584 0.010 0.000 1.175 170 A CA 1.949 53.992 52.037 0.009 0.000 0.628 170 A CB -0.894 18.110 19.000 0.007 0.000 0.814 170 A HN 0.888 nan 8.150 nan 0.000 0.444 171 E N 0.674 120.878 120.200 0.008 0.000 2.077 171 E HA -0.147 4.203 4.350 0.000 0.000 0.193 171 E C 1.895 178.501 176.600 0.010 0.000 0.989 171 E CA 1.403 57.808 56.400 0.007 0.000 0.800 171 E CB -0.233 29.471 29.700 0.005 0.000 0.746 171 E HN 0.608 nan 8.360 nan 0.000 0.452 172 N N 0.369 119.076 118.700 0.012 0.000 2.142 172 N HA -0.116 4.624 4.740 0.000 0.000 0.186 172 N C 1.679 177.201 175.510 0.020 0.000 1.023 172 N CA 0.925 53.984 53.050 0.015 0.000 0.852 172 N CB -0.102 38.394 38.487 0.015 0.000 0.998 172 N HN 0.140 nan 8.380 nan 0.000 0.424 173 I N 1.644 122.227 120.570 0.022 0.000 2.226 173 I HA -0.159 4.011 4.170 0.000 0.000 0.245 173 I C 2.397 178.532 176.117 0.029 0.000 1.100 173 I CA 0.597 61.914 61.300 0.029 0.000 1.374 173 I CB -1.468 36.549 38.000 0.028 0.000 1.057 173 I HN 0.005 nan 8.210 nan 0.000 0.413 174 A N 0.437 123.271 122.820 0.022 0.000 1.933 174 A HA -0.263 4.057 4.320 0.000 0.000 0.218 174 A C 2.151 179.747 177.584 0.020 0.000 1.175 174 A CA 2.083 54.132 52.037 0.020 0.000 0.628 174 A CB -0.659 18.349 19.000 0.012 0.000 0.814 174 A HN 0.403 nan 8.150 nan 0.000 0.444 175 D N 0.045 120.456 120.400 0.019 0.000 2.117 175 D HA -0.136 4.504 4.640 0.000 0.000 0.197 175 D C 1.607 177.922 176.300 0.024 0.000 0.987 175 D CA 1.340 55.351 54.000 0.018 0.000 0.829 175 D CB -0.260 40.548 40.800 0.015 0.000 0.961 175 D HN 0.349 nan 8.370 nan 0.000 0.460 176 N N 0.204 118.923 118.700 0.032 0.000 2.188 176 N HA -0.087 4.653 4.740 0.000 0.000 0.184 176 N C 2.102 177.644 175.510 0.052 0.000 1.018 176 N CA 0.506 53.581 53.050 0.042 0.000 0.858 176 N CB -0.270 38.248 38.487 0.050 0.000 0.989 176 N HN 0.368 nan 8.380 nan 0.000 0.426 177 I N 1.082 121.683 120.570 0.052 0.000 2.286 177 I HA -0.241 3.929 4.170 0.000 0.000 0.248 177 I C 2.200 178.345 176.117 0.048 0.000 1.115 177 I CA 1.170 62.506 61.300 0.060 0.000 1.392 177 I CB -0.253 37.778 38.000 0.051 0.000 1.065 177 I HN 0.157 nan 8.210 nan 0.000 0.418 178 D N 0.974 121.393 120.400 0.031 0.000 2.117 178 D HA -0.148 4.492 4.640 0.000 0.000 0.197 178 D C 2.229 178.541 176.300 0.021 0.000 0.987 178 D CA 1.440 55.452 54.000 0.020 0.000 0.829 178 D CB 0.273 41.080 40.800 0.011 0.000 0.961 178 D HN 0.167 nan 8.370 nan 0.000 0.460 179 V N 2.330 122.259 119.914 0.026 0.000 2.343 179 V HA -0.241 3.879 4.120 0.000 0.000 0.247 179 V C 2.678 178.784 176.094 0.020 0.000 1.051 179 V CA 1.718 64.031 62.300 0.022 0.000 1.036 179 V CB -0.731 31.106 31.823 0.024 0.000 0.654 179 V HN 0.377 nan 8.190 nan 0.000 0.451 180 I N -1.347 119.246 120.570 0.040 0.000 2.226 180 I HA -0.200 3.970 4.170 0.000 0.000 0.245 180 I C 2.416 178.526 176.117 -0.012 0.000 1.100 180 I CA 1.757 63.074 61.300 0.028 0.000 1.374 180 I CB -0.580 37.493 38.000 0.122 0.000 1.057 180 I HN 0.297 nan 8.210 nan 0.000 0.413 181 L N 1.348 122.583 121.223 0.021 0.000 2.046 181 L HA -0.127 4.213 4.340 0.000 0.000 0.208 181 L C 2.760 179.641 176.870 0.018 0.000 1.077 181 L CA 1.691 56.542 54.840 0.018 0.000 0.747 181 L CB -0.742 41.330 42.059 0.021 0.000 0.896 181 L HN 0.143 nan 8.230 nan 0.000 0.432 182 R N -0.482 120.028 120.500 0.017 0.000 2.081 182 R HA -0.158 4.182 4.340 0.000 0.000 0.235 182 R C 2.384 178.696 176.300 0.020 0.000 1.131 182 R CA 1.309 57.428 56.100 0.031 0.000 0.960 182 R CB -0.763 29.549 30.300 0.019 0.000 0.856 182 R HN 0.281 nan 8.270 nan 0.000 0.436 183 R N 1.241 121.731 120.500 -0.017 0.000 2.081 183 R HA -0.033 4.307 4.340 0.000 0.000 0.235 183 R C 2.248 178.506 176.300 -0.071 0.000 1.131 183 R CA 1.092 57.164 56.100 -0.046 0.000 0.960 183 R CB -0.769 29.489 30.300 -0.070 0.000 0.856 183 R HN 0.251 nan 8.270 nan 0.000 0.436 184 L N -0.535 120.634 121.223 -0.090 0.000 1.988 184 L HA -0.193 4.147 4.340 0.000 0.000 0.207 184 L C 2.477 179.324 176.870 -0.039 0.000 1.071 184 L CA 1.953 56.732 54.840 -0.102 0.000 0.744 184 L CB -0.553 41.437 42.059 -0.115 0.000 0.893 184 L HN 0.428 nan 8.230 nan 0.000 0.433 185 H N -0.228 118.808 119.070 -0.056 0.000 2.284 185 H HA -0.101 4.455 4.556 0.000 0.000 0.304 185 H C 1.995 177.304 175.328 -0.031 0.000 1.069 185 H CA 1.689 57.715 56.048 -0.037 0.000 1.327 185 H CB 0.147 29.893 29.762 -0.026 0.000 1.387 185 H HN 0.473 nan 8.280 nan 0.000 0.498 186 A N 0.682 123.581 122.820 0.132 0.000 1.858 186 A HA -0.183 4.137 4.320 0.000 0.000 0.216 186 A C 2.304 179.859 177.584 -0.048 0.000 1.190 186 A CA 1.933 54.024 52.037 0.091 0.000 0.617 186 A CB -0.710 18.355 19.000 0.108 0.000 0.827 186 A HN 0.560 nan 8.150 nan 0.000 0.443 187 D N -0.391 119.986 120.400 -0.038 0.000 2.084 187 D HA -0.057 4.583 4.640 0.000 0.000 0.199 187 D C 1.982 178.236 176.300 -0.077 0.000 0.981 187 D CA 1.331 55.301 54.000 -0.049 0.000 0.841 187 D CB -0.267 40.511 40.800 -0.037 0.000 0.997 187 D HN 0.328 nan 8.370 nan 0.000 0.454 188 L N -0.803 120.368 121.223 -0.087 0.000 2.023 188 L HA 0.081 4.421 4.340 0.000 0.000 0.205 188 L C 0.716 177.520 176.870 -0.110 0.000 1.073 188 L CA 0.894 55.683 54.840 -0.086 0.000 0.745 188 L CB -0.048 41.963 42.059 -0.080 0.000 0.900 188 L HN 0.065 nan 8.230 nan 0.000 0.435 189 E N -1.204 118.900 120.200 -0.160 0.000 2.416 189 E HA 0.166 4.516 4.350 0.000 0.000 0.280 189 E C -0.632 175.793 176.600 -0.292 0.000 1.055 189 E CA -0.515 55.781 56.400 -0.173 0.000 0.825 189 E CB 1.745 31.386 29.700 -0.097 0.000 1.312 189 E HN -0.128 nan 8.360 nan 0.000 0.452 190 K N -0.184 120.065 120.400 -0.251 0.000 2.613 190 K HA 0.222 4.542 4.320 0.000 0.000 0.186 190 K C 1.102 177.685 176.600 -0.028 0.000 1.126 190 K CA 0.917 57.057 56.287 -0.245 0.000 1.230 190 K CB -0.856 31.604 32.500 -0.067 0.000 1.713 190 K HN 0.849 nan 8.250 nan 0.000 0.491 191 G N -0.169 108.657 108.800 0.043 0.000 2.176 191 G HA2 -0.130 3.830 3.960 0.000 0.000 0.232 191 G HA3 -0.130 3.830 3.960 0.000 0.000 0.232 191 G C -1.543 173.413 174.900 0.094 0.000 0.986 191 G CA 0.186 45.321 45.100 0.058 0.000 0.643 191 G HN 0.423 nan 8.290 nan 0.000 0.522 192 P HA 0.090 nan 4.420 nan 0.000 0.221 192 P C 2.063 179.387 177.300 0.040 0.000 1.150 192 P CA 0.557 63.701 63.100 0.074 0.000 0.800 192 P CB 0.036 31.759 31.700 0.040 0.000 0.787 193 L N -0.828 120.419 121.223 0.040 0.000 2.109 193 L HA -0.123 4.217 4.340 0.000 0.000 0.207 193 L C 1.808 178.692 176.870 0.024 0.000 1.086 193 L CA 1.775 56.630 54.840 0.025 0.000 0.760 193 L CB -1.701 40.372 42.059 0.023 0.000 0.910 193 L HN -0.042 nan 8.230 nan 0.000 0.437 194 N N -0.469 118.248 118.700 0.030 0.000 2.244 194 N HA -0.094 4.646 4.740 0.000 0.000 0.183 194 N C 0.891 176.420 175.510 0.030 0.000 1.016 194 N CA 0.355 53.422 53.050 0.029 0.000 0.866 194 N CB -0.113 38.393 38.487 0.031 0.000 0.980 194 N HN 0.236 nan 8.380 nan 0.000 0.430 195 I N 1.423 122.012 120.570 0.031 0.000 2.664 195 I HA -0.124 4.046 4.170 0.000 0.000 0.284 195 I C 0.119 176.246 176.117 0.017 0.000 1.154 195 I CA -0.046 61.271 61.300 0.028 0.000 1.402 195 I CB 0.564 38.578 38.000 0.023 0.000 1.395 195 I HN 0.108 nan 8.210 nan 0.000 0.545 196 D N 4.475 124.890 120.400 0.025 0.000 2.106 196 D HA 0.005 4.645 4.640 0.000 0.000 0.203 196 D C 0.590 176.881 176.300 -0.015 0.000 0.977 196 D CA 1.603 55.615 54.000 0.019 0.000 0.844 196 D CB 0.168 40.996 40.800 0.047 0.000 1.002 196 D HN 0.746 nan 8.370 nan 0.000 0.461 197 T N -2.929 111.607 114.554 -0.030 0.000 2.749 197 T HA 0.553 4.903 4.350 0.000 0.000 0.310 197 T C -1.049 173.540 174.700 -0.184 0.000 1.496 197 T CA -0.989 61.016 62.100 -0.158 0.000 1.006 197 T CB 1.636 70.314 68.868 -0.316 0.000 1.457 197 T HN 0.027 nan 8.240 nan 0.000 0.497 198 V N -0.634 119.092 119.914 -0.313 0.000 2.709 198 V HA 0.876 4.996 4.120 0.000 0.000 0.308 198 V C -1.842 174.033 176.094 -0.364 0.000 1.062 198 V CA -1.158 61.025 62.300 -0.195 0.000 0.901 198 V CB 1.148 32.934 31.823 -0.061 0.000 1.003 198 V HN 0.984 nan 8.190 nan 0.000 0.425 199 Y N 3.187 123.484 120.300 -0.004 0.000 2.509 199 Y HA 0.867 5.417 4.550 0.000 0.000 0.341 199 Y C 0.270 176.178 175.900 0.014 0.000 1.038 199 Y CA -0.816 57.289 58.100 0.009 0.000 1.089 199 Y CB 2.333 40.805 38.460 0.021 0.000 1.241 199 Y HN 0.864 nan 8.280 nan 0.000 0.468 200 V N -0.041 119.974 119.914 0.169 0.000 2.925 200 V HA 0.957 5.077 4.120 0.000 0.000 0.311 200 V C -1.118 175.038 176.094 0.104 0.000 1.104 200 V CA -1.163 61.204 62.300 0.111 0.000 0.954 200 V CB 1.947 33.809 31.823 0.066 0.000 1.022 200 V HN 0.928 nan 8.190 nan 0.000 0.427 201 K N 0.529 120.978 120.400 0.081 0.000 2.711 201 K HA 0.578 4.898 4.320 0.000 0.000 0.294 201 K C -0.890 175.739 176.600 0.049 0.000 1.037 201 K CA -0.397 55.928 56.287 0.063 0.000 0.858 201 K CB 1.555 34.094 32.500 0.065 0.000 1.521 201 K HN 0.789 nan 8.250 nan 0.000 0.386 202 T N -0.570 114.005 114.554 0.034 0.000 2.824 202 T HA 0.186 4.536 4.350 0.000 0.000 0.277 202 T C 0.922 175.646 174.700 0.040 0.000 0.975 202 T CA 0.263 62.379 62.100 0.028 0.000 0.966 202 T CB 0.979 69.848 68.868 0.001 0.000 1.054 202 T HN 0.559 nan 8.240 nan 0.000 0.533 203 T N 2.557 117.147 114.554 0.061 0.000 2.652 203 T HA -0.105 4.245 4.350 0.000 0.000 0.267 203 T C 2.057 176.802 174.700 0.074 0.000 1.039 203 T CA 1.376 63.530 62.100 0.089 0.000 1.153 203 T CB -0.183 68.795 68.868 0.184 0.000 0.863 203 T HN 0.470 nan 8.240 nan 0.000 0.428 204 M N 0.770 120.411 119.600 0.067 0.000 2.288 204 M HA 0.185 4.665 4.480 0.000 0.000 0.266 204 M C 1.651 177.963 176.300 0.021 0.000 1.072 204 M CA 0.356 55.684 55.300 0.047 0.000 1.132 204 M CB -1.372 31.244 32.600 0.027 0.000 1.386 204 M HN 0.229 nan 8.290 nan 0.000 0.432 205 G N 0.987 109.795 108.800 0.013 0.000 2.616 205 G HA2 0.345 4.305 3.960 0.000 0.000 0.268 205 G HA3 0.345 4.305 3.960 0.000 0.000 0.268 205 G C -2.639 172.272 174.900 0.019 0.000 1.213 205 G CA -0.779 44.328 45.100 0.010 0.000 0.926 205 G HN 0.122 nan 8.290 nan 0.000 0.523 206 P HA 0.367 nan 4.420 nan 0.000 0.277 206 P C -0.221 177.108 177.300 0.047 0.000 1.240 206 P CA -0.125 62.992 63.100 0.028 0.000 0.798 206 P CB 1.105 32.821 31.700 0.026 0.000 0.979 207 A N 2.602 125.460 122.820 0.063 0.000 2.371 207 A HA 0.576 4.896 4.320 0.000 0.000 0.257 207 A C -0.182 177.494 177.584 0.154 0.000 1.089 207 A CA 0.043 52.152 52.037 0.121 0.000 0.794 207 A CB -0.275 18.803 19.000 0.130 0.000 1.029 207 A HN 0.540 nan 8.150 nan 0.000 0.488 208 M N 2.247 121.945 119.600 0.162 0.000 2.197 208 M HA 0.341 4.821 4.480 0.000 0.000 0.301 208 M C -0.288 176.050 176.300 0.063 0.000 0.987 208 M CA -0.337 55.025 55.300 0.103 0.000 0.921 208 M CB 1.558 34.189 32.600 0.051 0.000 1.569 208 M HN 0.788 nan 8.290 nan 0.000 0.431 209 E N 4.240 124.427 120.200 -0.022 0.000 2.343 209 E HA 0.520 4.870 4.350 0.000 0.000 0.269 209 E C -0.291 176.221 176.600 -0.146 0.000 1.047 209 E CA -1.008 55.245 56.400 -0.246 0.000 0.874 209 E CB 0.996 30.481 29.700 -0.357 0.000 1.033 209 E HN 0.599 nan 8.360 nan 0.000 0.409 210 V N 0.000 119.814 119.914 -0.167 0.000 2.409 210 V HA 0.000 4.120 4.120 0.000 0.000 0.244 210 V CA 0.000 62.243 62.300 -0.095 0.000 1.235 210 V CB 0.000 31.777 31.823 -0.076 0.000 1.184 210 V HN 0.000 nan 8.190 nan 0.000 0.556