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 2qrd_1_E DATA FIRST_RESID 2 DATA SEQUENCE MDVQETQKGA LKEIQAFIRS RTSYDVLPTS FRLIVFDVTL FVKTSLSLLT DATA SEQUENCE LNNIVSAPLW DSEANKFAGL LTMADFVNVI KYYYQSSSFP EAIAEIDKFR DATA SEQUENCE LLGLREVERK IGAIPPETIY VHPMHSLMDA CLAMSKSRAR RIPLIDVDGE DATA SEQUENCE TGSEMIVSVL TQYRILKFIS MNCKETAMLR VPLNQMTIGT WSNLATASME DATA SEQUENCE TKVYDVIKML AEKNISAVPI VNSEGTLLNV YESVDVMHLI QDGDYSNLDL DATA SEQUENCE SVGEALLKRP ANFDGVHTCR ATDRLDGIFD AIKHSRVHRL FVVDENLKLE DATA SEQUENCE GILSLADILN YIIYDKTXXX XXXXXXDNFE SAV 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.303 176.300 0.005 0.000 1.140 2 M CA 0.000 55.302 55.300 0.004 0.000 0.988 2 M CB 0.000 32.602 32.600 0.004 0.000 1.302 3 D N 1.265 121.670 120.400 0.007 0.000 2.601 3 D HA -0.020 4.619 4.640 -0.002 0.000 0.229 3 D C 0.852 177.159 176.300 0.012 0.000 1.140 3 D CA 0.455 54.460 54.000 0.009 0.000 0.862 3 D CB 1.239 42.045 40.800 0.011 0.000 1.192 3 D HN 0.431 nan 8.370 nan 0.000 0.480 4 V N 3.021 122.943 119.914 0.012 0.000 2.231 4 V HA -0.330 3.789 4.120 -0.002 0.000 0.248 4 V C 2.285 178.393 176.094 0.023 0.000 1.054 4 V CA 2.614 64.924 62.300 0.016 0.000 1.015 4 V CB -0.383 31.449 31.823 0.015 0.000 0.638 4 V HN 0.653 nan 8.190 nan 0.000 0.444 5 Q N -0.321 119.494 119.800 0.025 0.000 2.084 5 Q HA -0.167 4.172 4.340 -0.002 0.000 0.202 5 Q C 2.217 178.238 176.000 0.034 0.000 0.978 5 Q CA 2.817 58.641 55.803 0.035 0.000 0.844 5 Q CB -0.514 28.243 28.738 0.031 0.000 0.898 5 Q HN 0.814 nan 8.270 nan 0.000 0.426 6 E N -0.685 119.529 120.200 0.024 0.000 2.031 6 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 6 E C 2.004 178.615 176.600 0.019 0.000 0.994 6 E CA 1.761 58.172 56.400 0.020 0.000 0.800 6 E CB -1.564 28.145 29.700 0.014 0.000 0.752 6 E HN 0.538 nan 8.360 nan 0.000 0.447 7 T N 0.074 114.637 114.554 0.016 0.000 2.822 7 T HA -0.196 4.153 4.350 -0.002 0.000 0.270 7 T C 2.084 176.795 174.700 0.018 0.000 1.064 7 T CA 1.639 63.746 62.100 0.012 0.000 1.131 7 T CB -0.138 68.735 68.868 0.009 0.000 0.858 7 T HN 0.630 nan 8.240 nan 0.000 0.483 8 Q N 0.318 120.137 119.800 0.031 0.000 2.297 8 Q HA 0.102 4.441 4.340 -0.002 0.000 0.203 8 Q C 2.282 178.316 176.000 0.057 0.000 0.931 8 Q CA 0.693 56.525 55.803 0.049 0.000 0.885 8 Q CB 0.016 28.796 28.738 0.070 0.000 0.991 8 Q HN 0.322 nan 8.270 nan 0.000 0.498 9 K N -0.067 120.363 120.400 0.050 0.000 2.020 9 K HA -0.177 4.142 4.320 -0.002 0.000 0.212 9 K C 1.954 178.570 176.600 0.026 0.000 1.050 9 K CA 1.669 57.981 56.287 0.040 0.000 0.929 9 K CB -0.549 31.969 32.500 0.030 0.000 0.714 9 K HN 0.409 nan 8.250 nan 0.000 0.443 10 G N 0.110 108.920 108.800 0.018 0.000 2.442 10 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.219 10 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.219 10 G C 1.509 176.410 174.900 0.002 0.000 1.141 10 G CA 1.072 46.176 45.100 0.008 0.000 0.763 10 G HN 0.454 nan 8.290 nan 0.000 0.554 11 A N 0.493 123.316 122.820 0.004 0.000 1.898 11 A HA 0.161 4.480 4.320 -0.002 0.000 0.216 11 A C 2.433 180.012 177.584 -0.007 0.000 1.181 11 A CA 1.129 53.158 52.037 -0.012 0.000 0.620 11 A CB -0.396 18.596 19.000 -0.013 0.000 0.819 11 A HN 0.341 nan 8.150 nan 0.000 0.442 12 L N -0.682 120.557 121.223 0.026 0.000 2.013 12 L HA -0.275 4.064 4.340 -0.002 0.000 0.212 12 L C 2.646 179.526 176.870 0.018 0.000 1.073 12 L CA 2.057 56.920 54.840 0.038 0.000 0.753 12 L CB -0.443 41.655 42.059 0.064 0.000 0.890 12 L HN 0.354 nan 8.230 nan 0.000 0.432 13 K N -0.524 119.882 120.400 0.011 0.000 2.026 13 K HA -0.176 4.142 4.320 -0.002 0.000 0.208 13 K C 2.135 178.742 176.600 0.011 0.000 1.048 13 K CA 1.222 57.514 56.287 0.008 0.000 0.929 13 K CB -0.053 32.450 32.500 0.005 0.000 0.713 13 K HN 0.195 nan 8.250 nan 0.000 0.439 14 E N 0.669 120.871 120.200 0.003 0.000 2.097 14 E HA -0.209 4.140 4.350 -0.002 0.000 0.196 14 E C 2.040 178.655 176.600 0.024 0.000 1.000 14 E CA 1.221 57.624 56.400 0.005 0.000 0.804 14 E CB -0.191 29.495 29.700 -0.024 0.000 0.740 14 E HN 0.358 nan 8.360 nan 0.000 0.454 15 I N 0.969 121.538 120.570 -0.002 0.000 2.252 15 I HA -0.294 3.875 4.170 -0.002 0.000 0.245 15 I C 2.536 178.714 176.117 0.102 0.000 1.102 15 I CA 1.116 62.424 61.300 0.012 0.000 1.385 15 I CB -0.174 37.789 38.000 -0.061 0.000 1.064 15 I HN 0.063 nan 8.210 nan 0.000 0.414 16 Q N 0.470 120.305 119.800 0.058 0.000 2.124 16 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 16 Q C 2.458 178.487 176.000 0.048 0.000 0.977 16 Q CA 1.718 57.547 55.803 0.043 0.000 0.850 16 Q CB -0.341 28.400 28.738 0.006 0.000 0.901 16 Q HN 0.585 nan 8.270 nan 0.000 0.429 17 A N 0.588 123.440 122.820 0.055 0.000 1.908 17 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 17 A C 1.886 179.516 177.584 0.076 0.000 1.181 17 A CA 1.278 53.343 52.037 0.048 0.000 0.627 17 A CB -0.839 18.188 19.000 0.045 0.000 0.818 17 A HN 0.488 nan 8.150 nan 0.000 0.445 18 F N 0.631 120.570 119.950 -0.019 0.000 2.075 18 F HA -0.174 4.351 4.527 -0.002 0.000 0.297 18 F C 1.991 177.808 175.800 0.028 0.000 1.113 18 F CA 1.967 59.963 58.000 -0.007 0.000 1.218 18 F CB -0.202 38.775 39.000 -0.039 0.000 0.984 18 F HN 0.182 nan 8.300 nan 0.000 0.472 19 I N 0.085 120.699 120.570 0.073 0.000 2.226 19 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 19 I C 2.568 178.624 176.117 -0.101 0.000 1.100 19 I CA 1.423 62.714 61.300 -0.015 0.000 1.374 19 I CB -0.520 37.529 38.000 0.082 0.000 1.057 19 I HN 0.087 nan 8.210 nan 0.000 0.413 20 R N 0.771 121.232 120.500 -0.066 0.000 2.105 20 R HA -0.173 4.166 4.340 -0.002 0.000 0.239 20 R C 2.485 178.727 176.300 -0.097 0.000 1.135 20 R CA 1.887 57.944 56.100 -0.072 0.000 0.967 20 R CB -0.184 30.088 30.300 -0.047 0.000 0.861 20 R HN 0.492 nan 8.270 nan 0.000 0.442 21 S N -0.465 115.154 115.700 -0.134 0.000 2.496 21 S HA 0.116 4.585 4.470 -0.002 0.000 0.224 21 S C 0.592 175.091 174.600 -0.169 0.000 0.996 21 S CA -0.105 58.015 58.200 -0.133 0.000 0.927 21 S CB 0.186 63.323 63.200 -0.105 0.000 0.774 21 S HN -0.021 nan 8.310 nan 0.000 0.524 22 R N 2.275 122.620 120.500 -0.258 0.000 2.596 22 R HA 0.579 4.918 4.340 -0.002 0.000 0.267 22 R C 0.394 176.617 176.300 -0.129 0.000 1.026 22 R CA -0.217 55.758 56.100 -0.208 0.000 1.087 22 R CB 0.518 30.642 30.300 -0.292 0.000 1.132 22 R HN 0.495 nan 8.270 nan 0.000 0.531 23 T N -3.152 111.354 114.554 -0.081 0.000 2.948 23 T HA 0.252 4.600 4.350 -0.002 0.000 0.285 23 T C 1.110 175.753 174.700 -0.095 0.000 1.019 23 T CA -0.704 61.376 62.100 -0.033 0.000 1.013 23 T CB 1.388 70.298 68.868 0.069 0.000 1.117 23 T HN 0.270 nan 8.240 nan 0.000 0.533 24 S N -0.386 115.282 115.700 -0.054 0.000 2.400 24 S HA -0.104 4.365 4.470 -0.002 0.000 0.232 24 S C 1.431 175.966 174.600 -0.107 0.000 1.025 24 S CA 1.248 59.384 58.200 -0.107 0.000 0.993 24 S CB -0.883 62.282 63.200 -0.059 0.000 0.808 24 S HN 0.759 nan 8.310 nan 0.000 0.478 25 Y N 2.370 122.591 120.300 -0.131 0.000 2.274 25 Y HA -0.161 4.387 4.550 -0.002 0.000 0.290 25 Y C 1.674 177.494 175.900 -0.133 0.000 1.145 25 Y CA 1.458 59.499 58.100 -0.099 0.000 1.203 25 Y CB -0.251 38.189 38.460 -0.034 0.000 0.984 25 Y HN 0.140 nan 8.280 nan 0.000 0.533 26 D N -0.325 119.932 120.400 -0.238 0.000 2.263 26 D HA -0.133 4.506 4.640 -0.002 0.000 0.208 26 D C 2.094 178.081 176.300 -0.521 0.000 0.971 26 D CA 1.158 54.959 54.000 -0.332 0.000 0.867 26 D CB 0.085 40.785 40.800 -0.166 0.000 0.929 26 D HN 0.360 nan 8.370 nan 0.000 0.492 27 V N 0.749 120.252 119.914 -0.686 0.000 3.129 27 V HA -0.025 4.094 4.120 -0.002 0.000 0.259 27 V C 1.312 177.170 176.094 -0.393 0.000 1.116 27 V CA 0.229 62.052 62.300 -0.794 0.000 1.127 27 V CB -0.140 31.235 31.823 -0.746 0.000 0.742 27 V HN 0.110 nan 8.190 nan 0.000 0.474 28 L N 1.771 122.763 121.223 -0.384 0.000 2.456 28 L HA 0.200 4.539 4.340 -0.002 0.000 0.272 28 L C -1.789 174.964 176.870 -0.195 0.000 1.189 28 L CA -1.410 53.216 54.840 -0.357 0.000 0.846 28 L CB -0.429 41.428 42.059 -0.336 0.000 1.111 28 L HN 0.124 nan 8.230 nan 0.000 0.475 29 P HA -0.005 nan 4.420 nan 0.000 0.272 29 P C 0.657 178.048 177.300 0.151 0.000 1.240 29 P CA -0.358 62.770 63.100 0.046 0.000 0.791 29 P CB 0.564 32.323 31.700 0.099 0.000 0.978 30 T N -1.403 113.209 114.554 0.097 0.000 2.915 30 T HA -0.038 4.311 4.350 -0.002 0.000 0.269 30 T C 0.587 175.344 174.700 0.094 0.000 1.071 30 T CA 1.389 63.537 62.100 0.079 0.000 1.132 30 T CB -0.298 68.595 68.868 0.042 0.000 0.878 30 T HN 0.388 nan 8.240 nan 0.000 0.479 31 S N 0.185 115.958 115.700 0.120 0.000 2.750 31 S HA 0.591 5.060 4.470 -0.002 0.000 0.276 31 S C -1.133 173.529 174.600 0.103 0.000 1.165 31 S CA -1.080 57.129 58.200 0.015 0.000 1.047 31 S CB 0.238 63.431 63.200 -0.012 0.000 1.056 31 S HN 0.423 nan 8.310 nan 0.000 0.481 32 F N 2.351 122.293 119.950 -0.013 0.000 2.650 32 F HA 0.806 5.332 4.527 -0.002 0.000 0.320 32 F C -0.561 175.232 175.800 -0.012 0.000 1.091 32 F CA -1.354 56.640 58.000 -0.011 0.000 0.962 32 F CB 1.033 40.022 39.000 -0.017 0.000 1.363 32 F HN 0.591 nan 8.300 nan 0.000 0.482 33 R N 1.675 122.302 120.500 0.211 0.000 2.532 33 R HA 0.808 5.146 4.340 -0.002 0.000 0.295 33 R C -2.095 174.345 176.300 0.232 0.000 0.968 33 R CA -0.844 55.321 56.100 0.109 0.000 0.916 33 R CB 1.944 32.287 30.300 0.070 0.000 1.124 33 R HN 0.882 nan 8.270 nan 0.000 0.463 34 L N 4.077 125.382 121.223 0.136 0.000 2.349 34 L HA 0.485 4.824 4.340 -0.002 0.000 0.278 34 L C -1.253 175.639 176.870 0.037 0.000 0.996 34 L CA -0.702 54.211 54.840 0.122 0.000 0.825 34 L CB 1.611 43.763 42.059 0.155 0.000 1.243 34 L HN 0.741 nan 8.230 nan 0.000 0.412 35 I N 5.826 126.404 120.570 0.012 0.000 2.304 35 I HA 0.409 4.578 4.170 -0.002 0.000 0.291 35 I C -0.590 175.460 176.117 -0.112 0.000 1.018 35 I CA -0.457 60.834 61.300 -0.016 0.000 1.260 35 I CB 1.438 39.441 38.000 0.005 0.000 1.390 35 I HN 0.304 nan 8.210 nan 0.000 0.475 36 V N 7.199 127.093 119.914 -0.033 0.000 2.628 36 V HA 0.467 4.586 4.120 -0.002 0.000 0.306 36 V C -0.356 175.873 176.094 0.225 0.000 1.045 36 V CA -0.639 61.661 62.300 -0.000 0.000 0.905 36 V CB 1.924 33.749 31.823 0.003 0.000 0.997 36 V HN 0.414 nan 8.190 nan 0.000 0.436 37 F N 1.500 121.521 119.950 0.118 0.000 2.482 37 F HA 0.351 4.877 4.527 -0.001 0.000 0.331 37 F C 0.440 176.327 175.800 0.145 0.000 1.115 37 F CA -1.002 57.066 58.000 0.113 0.000 0.955 37 F CB 1.763 40.823 39.000 0.100 0.000 1.136 37 F HN 0.484 nan 8.300 nan 0.000 0.452 38 D N 2.424 123.011 120.400 0.313 0.000 2.586 38 D HA -0.052 4.586 4.640 -0.002 0.000 0.234 38 D C 1.271 177.663 176.300 0.154 0.000 1.132 38 D CA 0.084 54.215 54.000 0.218 0.000 0.860 38 D CB 1.440 42.322 40.800 0.137 0.000 1.159 38 D HN 0.382 nan 8.370 nan 0.000 0.490 39 V N 2.003 121.969 119.914 0.087 0.000 2.688 39 V HA -0.223 3.896 4.120 -0.002 0.000 0.256 39 V C 1.917 177.998 176.094 -0.022 0.000 1.084 39 V CA 2.103 64.412 62.300 0.015 0.000 1.103 39 V CB -1.716 30.068 31.823 -0.064 0.000 0.688 39 V HN 0.739 nan 8.190 nan 0.000 0.480 40 T N -2.291 112.242 114.554 -0.034 0.000 3.144 40 T HA 0.325 4.674 4.350 -0.002 0.000 0.249 40 T C 0.523 175.139 174.700 -0.140 0.000 1.089 40 T CA -0.243 61.797 62.100 -0.101 0.000 0.989 40 T CB -0.651 68.158 68.868 -0.098 0.000 0.992 40 T HN 0.400 nan 8.240 nan 0.000 0.540 41 L N 1.813 123.003 121.223 -0.056 0.000 2.490 41 L HA 0.284 4.623 4.340 -0.002 0.000 0.274 41 L C 0.370 177.216 176.870 -0.039 0.000 1.201 41 L CA -0.576 54.245 54.840 -0.031 0.000 0.869 41 L CB 0.093 42.124 42.059 -0.046 0.000 1.123 41 L HN 0.198 nan 8.230 nan 0.000 0.484 42 F N 1.526 121.489 119.950 0.021 0.000 2.545 42 F HA -0.030 4.494 4.527 -0.005 0.000 0.348 42 F C 1.441 177.286 175.800 0.076 0.000 1.163 42 F CA -0.020 58.013 58.000 0.055 0.000 1.331 42 F CB 0.507 39.530 39.000 0.038 0.000 1.138 42 F HN 0.184 nan 8.300 nan 0.000 0.602 43 V N 2.279 122.394 119.914 0.335 0.000 2.332 43 V HA -0.299 3.820 4.120 -0.002 0.000 0.248 43 V C 2.342 178.603 176.094 0.278 0.000 1.055 43 V CA 2.080 64.578 62.300 0.330 0.000 1.038 43 V CB -0.524 31.542 31.823 0.404 0.000 0.651 43 V HN 0.761 nan 8.190 nan 0.000 0.450 44 K N -0.379 120.167 120.400 0.244 0.000 2.057 44 K HA -0.177 4.141 4.320 -0.002 0.000 0.207 44 K C 2.170 178.818 176.600 0.080 0.000 1.049 44 K CA 1.913 58.287 56.287 0.145 0.000 0.931 44 K CB -0.251 32.306 32.500 0.096 0.000 0.714 44 K HN 0.530 nan 8.250 nan 0.000 0.440 45 T N 0.366 114.969 114.554 0.082 0.000 2.746 45 T HA -0.160 4.188 4.350 -0.002 0.000 0.267 45 T C 1.975 176.633 174.700 -0.071 0.000 1.039 45 T CA 1.707 63.812 62.100 0.008 0.000 1.142 45 T CB -0.304 68.582 68.868 0.031 0.000 0.866 45 T HN 0.447 nan 8.240 nan 0.000 0.444 46 S N 1.580 117.250 115.700 -0.049 0.000 2.383 46 S HA 0.016 4.484 4.470 -0.002 0.000 0.227 46 S C 2.103 176.733 174.600 0.049 0.000 1.026 46 S CA 0.666 58.775 58.200 -0.151 0.000 0.981 46 S CB -0.749 62.468 63.200 0.028 0.000 0.818 46 S HN 0.422 nan 8.310 nan 0.000 0.472 47 L N 1.426 122.697 121.223 0.081 0.000 2.027 47 L HA -0.052 4.287 4.340 -0.002 0.000 0.206 47 L C 3.058 179.934 176.870 0.010 0.000 1.074 47 L CA 1.431 56.283 54.840 0.020 0.000 0.745 47 L CB -0.863 41.150 42.059 -0.077 0.000 0.898 47 L HN 0.307 nan 8.230 nan 0.000 0.433 48 S N 0.181 115.881 115.700 0.001 0.000 2.365 48 S HA -0.212 4.257 4.470 -0.002 0.000 0.225 48 S C 1.957 176.572 174.600 0.024 0.000 1.039 48 S CA 1.545 59.747 58.200 0.003 0.000 1.033 48 S CB -0.478 62.718 63.200 -0.007 0.000 0.887 48 S HN 0.281 nan 8.310 nan 0.000 0.447 49 L N 0.814 122.039 121.223 0.004 0.000 2.131 49 L HA -0.097 4.242 4.340 -0.002 0.000 0.210 49 L C 2.178 179.178 176.870 0.217 0.000 1.092 49 L CA 0.804 55.681 54.840 0.062 0.000 0.759 49 L CB -0.529 41.461 42.059 -0.116 0.000 0.903 49 L HN 0.286 nan 8.230 nan 0.000 0.435 50 L N -0.703 120.662 121.223 0.236 0.000 2.027 50 L HA -0.174 4.165 4.340 -0.002 0.000 0.206 50 L C 2.889 179.825 176.870 0.110 0.000 1.074 50 L CA 1.920 56.887 54.840 0.213 0.000 0.745 50 L CB -0.906 41.259 42.059 0.177 0.000 0.898 50 L HN 0.446 nan 8.230 nan 0.000 0.433 51 T N -2.060 112.535 114.554 0.069 0.000 2.770 51 T HA -0.181 4.168 4.350 -0.002 0.000 0.263 51 T C 1.909 176.651 174.700 0.071 0.000 1.039 51 T CA 0.738 62.872 62.100 0.057 0.000 1.142 51 T CB -0.611 68.282 68.868 0.042 0.000 0.868 51 T HN 0.075 nan 8.240 nan 0.000 0.435 52 L N 2.157 123.419 121.223 0.066 0.000 2.064 52 L HA -0.160 4.179 4.340 -0.002 0.000 0.216 52 L C 1.678 178.592 176.870 0.073 0.000 1.077 52 L CA 2.068 56.946 54.840 0.064 0.000 0.766 52 L CB -0.666 41.431 42.059 0.063 0.000 0.890 52 L HN 0.375 nan 8.230 nan 0.000 0.435 53 N N -1.234 117.521 118.700 0.092 0.000 2.230 53 N HA 0.053 4.792 4.740 -0.002 0.000 0.202 53 N C 0.053 175.610 175.510 0.078 0.000 1.119 53 N CA 0.295 53.399 53.050 0.090 0.000 0.851 53 N CB 0.086 38.643 38.487 0.116 0.000 0.990 53 N HN 0.284 nan 8.380 nan 0.000 0.497 54 N N 0.677 119.422 118.700 0.076 0.000 2.754 54 N HA -0.174 4.564 4.740 -0.002 0.000 0.248 54 N C -0.930 174.618 175.510 0.063 0.000 1.093 54 N CA 0.297 53.391 53.050 0.072 0.000 0.699 54 N CB -1.016 37.511 38.487 0.067 0.000 1.016 54 N HN 0.422 nan 8.380 nan 0.000 0.552 55 I N -3.752 116.854 120.570 0.061 0.000 3.108 55 I HA 0.582 4.751 4.170 -0.002 0.000 0.312 55 I C 1.209 177.346 176.117 0.033 0.000 1.095 55 I CA -0.931 60.395 61.300 0.044 0.000 1.000 55 I CB 1.951 39.974 38.000 0.038 0.000 1.229 55 I HN -0.178 nan 8.210 nan 0.000 0.454 56 V N -0.979 118.947 119.914 0.019 0.000 3.330 56 V HA 0.456 4.574 4.120 -0.002 0.000 0.309 56 V C 0.176 176.295 176.094 0.041 0.000 1.481 56 V CA 0.346 62.654 62.300 0.013 0.000 1.068 56 V CB -0.434 31.380 31.823 -0.016 0.000 0.935 56 V HN 0.920 nan 8.190 nan 0.000 0.453 57 S N -0.068 115.645 115.700 0.021 0.000 2.543 57 S HA 0.860 5.328 4.470 -0.002 0.000 0.274 57 S C -1.184 173.361 174.600 -0.092 0.000 1.149 57 S CA 0.353 58.557 58.200 0.008 0.000 0.866 57 S CB 1.703 64.914 63.200 0.019 0.000 1.111 57 S HN 1.908 nan 8.310 nan 0.000 0.457 58 A N 3.855 126.585 122.820 -0.151 0.000 2.540 58 A HA 0.817 5.136 4.320 -0.002 0.000 0.297 58 A C -3.243 174.243 177.584 -0.163 0.000 1.056 58 A CA -1.407 50.424 52.037 -0.342 0.000 0.700 58 A CB 1.540 19.866 19.000 -1.124 0.000 1.280 58 A HN 0.552 nan 8.150 nan 0.000 0.398 59 P HA 0.367 nan 4.420 nan 0.000 0.268 59 P C -0.722 176.645 177.300 0.112 0.000 1.205 59 P CA 0.255 63.447 63.100 0.153 0.000 0.771 59 P CB 0.505 32.347 31.700 0.236 0.000 0.858 60 L N 2.576 123.866 121.223 0.110 0.000 2.334 60 L HA 0.560 4.899 4.340 -0.002 0.000 0.275 60 L C 0.102 177.091 176.870 0.198 0.000 1.036 60 L CA -0.586 54.321 54.840 0.111 0.000 0.807 60 L CB 1.801 43.855 42.059 -0.009 0.000 1.231 60 L HN 0.447 nan 8.230 nan 0.000 0.438 61 W N 3.194 124.503 121.300 0.015 0.000 2.739 61 W HA 0.257 4.915 4.660 -0.002 0.000 0.331 61 W C -1.402 175.115 176.519 -0.004 0.000 1.049 61 W CA -0.528 56.832 57.345 0.025 0.000 1.234 61 W CB 2.138 31.636 29.460 0.063 0.000 1.404 61 W HN 0.472 nan 8.180 nan 0.000 0.477 62 D N 3.335 123.387 120.400 -0.581 0.000 2.412 62 D HA 0.164 4.803 4.640 -0.002 0.000 0.224 62 D C 0.680 176.515 176.300 -0.775 0.000 1.093 62 D CA 0.129 53.815 54.000 -0.523 0.000 0.850 62 D CB 1.840 42.389 40.800 -0.419 0.000 1.046 62 D HN 0.267 nan 8.370 nan 0.000 0.507 63 S N 3.078 118.545 115.700 -0.388 0.000 2.348 63 S HA -0.166 4.303 4.470 -0.002 0.000 0.221 63 S C 1.598 176.099 174.600 -0.165 0.000 1.033 63 S CA 0.841 58.937 58.200 -0.173 0.000 1.010 63 S CB 0.013 63.250 63.200 0.062 0.000 0.891 63 S HN 0.662 nan 8.310 nan 0.000 0.442 64 E N 0.739 120.852 120.200 -0.144 0.000 2.033 64 E HA -0.220 4.129 4.350 -0.002 0.000 0.199 64 E C 2.148 178.665 176.600 -0.139 0.000 1.011 64 E CA 1.325 57.661 56.400 -0.107 0.000 0.815 64 E CB -0.241 29.403 29.700 -0.094 0.000 0.755 64 E HN 0.478 nan 8.360 nan 0.000 0.451 65 A N 0.520 123.212 122.820 -0.214 0.000 1.968 65 A HA -0.126 4.192 4.320 -0.002 0.000 0.217 65 A C 0.810 178.237 177.584 -0.262 0.000 1.169 65 A CA 1.108 53.015 52.037 -0.216 0.000 0.638 65 A CB -0.215 18.646 19.000 -0.232 0.000 0.812 65 A HN 0.536 nan 8.150 nan 0.000 0.446 66 N N -1.303 117.122 118.700 -0.458 0.000 2.780 66 N HA -0.122 4.617 4.740 -0.002 0.000 0.247 66 N C -0.819 174.257 175.510 -0.722 0.000 1.076 66 N CA 1.212 53.916 53.050 -0.577 0.000 0.688 66 N CB -1.032 37.448 38.487 -0.012 0.000 0.957 66 N HN 0.679 nan 8.380 nan 0.000 0.551 67 K N -0.057 119.757 120.400 -0.975 0.000 2.426 67 K HA 0.378 4.697 4.320 -0.002 0.000 0.251 67 K C -0.485 175.867 176.600 -0.414 0.000 0.941 67 K CA -0.906 55.092 56.287 -0.482 0.000 0.808 67 K CB 1.421 33.756 32.500 -0.275 0.000 1.265 67 K HN 0.050 nan 8.250 nan 0.000 0.432 68 F N 1.727 121.598 119.950 -0.130 0.000 2.629 68 F HA 0.026 4.552 4.527 -0.001 0.000 0.377 68 F C 0.473 176.218 175.800 -0.091 0.000 1.101 68 F CA 0.511 58.514 58.000 0.005 0.000 1.301 68 F CB 0.608 39.596 39.000 -0.021 0.000 1.062 68 F HN 0.627 nan 8.300 nan 0.000 0.583 69 A N 4.428 126.840 122.820 -0.680 0.000 2.589 69 A HA 0.640 4.958 4.320 -0.002 0.000 0.283 69 A C 0.602 177.733 177.584 -0.754 0.000 1.187 69 A CA 0.318 52.008 52.037 -0.579 0.000 0.957 69 A CB -0.814 17.999 19.000 -0.312 0.000 1.175 69 A HN 1.875 nan 8.150 nan 0.000 0.532 70 G N -1.077 106.791 108.800 -1.554 0.000 2.462 70 G HA2 0.255 4.213 3.960 -0.002 0.000 0.685 70 G HA3 0.255 4.213 3.960 -0.002 0.000 0.685 70 G C -1.414 173.220 174.900 -0.444 0.000 1.295 70 G CA -0.417 44.133 45.100 -0.916 0.000 0.941 70 G HN 0.956 nan 8.290 nan 0.000 0.554 71 L N -0.163 121.030 121.223 -0.050 0.000 2.349 71 L HA 0.790 5.128 4.340 -0.002 0.000 0.278 71 L C -0.201 176.689 176.870 0.032 0.000 0.996 71 L CA -0.940 53.962 54.840 0.103 0.000 0.825 71 L CB 1.463 43.646 42.059 0.207 0.000 1.243 71 L HN 0.912 nan 8.230 nan 0.000 0.412 72 L N 5.355 126.600 121.223 0.038 0.000 2.281 72 L HA 0.669 5.007 4.340 -0.002 0.000 0.285 72 L C 0.215 177.142 176.870 0.094 0.000 1.074 72 L CA 0.571 55.449 54.840 0.063 0.000 0.817 72 L CB 0.815 42.956 42.059 0.136 0.000 1.168 72 L HN 0.858 nan 8.230 nan 0.000 0.434 73 T N 1.167 115.784 114.554 0.104 0.000 2.831 73 T HA 0.422 4.770 4.350 -0.002 0.000 0.287 73 T C 0.881 175.714 174.700 0.222 0.000 1.070 73 T CA -0.702 61.478 62.100 0.133 0.000 1.010 73 T CB 0.998 69.919 68.868 0.089 0.000 1.264 73 T HN 0.506 nan 8.240 nan 0.000 0.532 74 M N 0.852 120.578 119.600 0.210 0.000 2.476 74 M HA 0.252 4.731 4.480 -0.002 0.000 0.262 74 M C 2.473 178.935 176.300 0.269 0.000 1.079 74 M CA 1.310 56.782 55.300 0.286 0.000 1.104 74 M CB -0.893 31.793 32.600 0.144 0.000 1.409 74 M HN 0.808 nan 8.290 nan 0.000 0.467 75 A N 0.717 123.639 122.820 0.170 0.000 1.940 75 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 75 A C 1.936 179.579 177.584 0.098 0.000 1.176 75 A CA 1.933 54.051 52.037 0.135 0.000 0.631 75 A CB -0.770 18.287 19.000 0.095 0.000 0.814 75 A HN 0.508 nan 8.150 nan 0.000 0.446 76 D N -0.804 119.605 120.400 0.014 0.000 2.104 76 D HA -0.165 4.474 4.640 -0.002 0.000 0.194 76 D C 1.655 177.822 176.300 -0.223 0.000 0.994 76 D CA 1.558 55.447 54.000 -0.184 0.000 0.830 76 D CB -0.301 40.278 40.800 -0.369 0.000 0.959 76 D HN 0.561 nan 8.370 nan 0.000 0.452 77 F N 1.046 121.065 119.950 0.114 0.000 2.187 77 F HA -0.098 4.427 4.527 -0.003 0.000 0.295 77 F C 2.629 178.543 175.800 0.190 0.000 1.091 77 F CA 0.207 58.301 58.000 0.157 0.000 1.308 77 F CB -0.898 38.198 39.000 0.161 0.000 1.030 77 F HN -0.225 nan 8.300 nan 0.000 0.487 78 V N 0.785 120.910 119.914 0.353 0.000 2.278 78 V HA -0.353 3.766 4.120 -0.002 0.000 0.251 78 V C 2.146 178.425 176.094 0.309 0.000 1.062 78 V CA 2.233 64.710 62.300 0.296 0.000 1.038 78 V CB -0.637 31.331 31.823 0.241 0.000 0.646 78 V HN 0.366 nan 8.190 nan 0.000 0.447 79 N N -0.295 118.574 118.700 0.281 0.000 2.216 79 N HA -0.079 4.659 4.740 -0.002 0.000 0.183 79 N C 1.721 177.477 175.510 0.410 0.000 1.017 79 N CA 1.199 54.480 53.050 0.385 0.000 0.861 79 N CB -0.371 38.241 38.487 0.209 0.000 0.986 79 N HN 0.362 nan 8.380 nan 0.000 0.428 80 V N 1.497 121.582 119.914 0.284 0.000 2.358 80 V HA -0.116 4.002 4.120 -0.002 0.000 0.246 80 V C 2.206 178.637 176.094 0.563 0.000 1.047 80 V CA 1.014 63.542 62.300 0.380 0.000 1.035 80 V CB -0.309 31.652 31.823 0.230 0.000 0.658 80 V HN 0.173 nan 8.190 nan 0.000 0.452 81 I N -0.217 120.624 120.570 0.451 0.000 2.226 81 I HA -0.212 3.956 4.170 -0.002 0.000 0.245 81 I C 2.642 179.098 176.117 0.565 0.000 1.100 81 I CA 1.468 63.059 61.300 0.484 0.000 1.374 81 I CB -0.452 37.816 38.000 0.448 0.000 1.057 81 I HN 0.204 nan 8.210 nan 0.000 0.413 82 K N 0.731 121.408 120.400 0.462 0.000 2.032 82 K HA -0.273 4.045 4.320 -0.002 0.000 0.209 82 K C 2.339 179.181 176.600 0.403 0.000 1.048 82 K CA 1.977 58.495 56.287 0.385 0.000 0.927 82 K CB -0.539 32.137 32.500 0.294 0.000 0.712 82 K HN 0.311 nan 8.250 nan 0.000 0.441 83 Y N 0.483 120.992 120.300 0.347 0.000 2.145 83 Y HA -0.270 4.279 4.550 -0.003 0.000 0.286 83 Y C 2.050 178.052 175.900 0.170 0.000 1.145 83 Y CA 1.891 60.144 58.100 0.256 0.000 1.148 83 Y CB -0.769 37.850 38.460 0.265 0.000 0.981 83 Y HN 0.086 nan 8.280 nan 0.000 0.507 84 Y N -1.380 118.926 120.300 0.009 0.000 2.128 84 Y HA -0.321 4.227 4.550 -0.003 0.000 0.284 84 Y C 2.332 178.112 175.900 -0.199 0.000 1.154 84 Y CA 2.209 60.202 58.100 -0.178 0.000 1.149 84 Y CB -0.858 37.545 38.460 -0.094 0.000 0.976 84 Y HN 0.153 nan 8.280 nan 0.000 0.505 85 Y N -0.481 119.887 120.300 0.114 0.000 2.293 85 Y HA -0.292 4.257 4.550 -0.001 0.000 0.291 85 Y C 2.685 178.555 175.900 -0.050 0.000 1.137 85 Y CA 1.764 59.864 58.100 0.000 0.000 1.202 85 Y CB -0.303 38.165 38.460 0.014 0.000 0.990 85 Y HN 0.169 nan 8.280 nan 0.000 0.537 86 Q N -0.487 119.379 119.800 0.110 0.000 2.123 86 Q HA -0.150 4.189 4.340 -0.002 0.000 0.199 86 Q C 2.218 178.169 176.000 -0.082 0.000 0.966 86 Q CA 1.802 57.617 55.803 0.022 0.000 0.845 86 Q CB -0.034 28.728 28.738 0.040 0.000 0.907 86 Q HN 0.380 nan 8.270 nan 0.000 0.439 87 S N -1.733 113.837 115.700 -0.218 0.000 2.505 87 S HA 0.181 4.650 4.470 -0.002 0.000 0.216 87 S C 0.566 175.013 174.600 -0.255 0.000 1.018 87 S CA -0.137 57.883 58.200 -0.299 0.000 0.911 87 S CB 0.630 63.484 63.200 -0.577 0.000 0.818 87 S HN 0.139 nan 8.310 nan 0.000 0.497 88 S N 0.938 116.501 115.700 -0.227 0.000 2.480 88 S HA 0.512 4.981 4.470 -0.002 0.000 0.286 88 S C 0.646 175.156 174.600 -0.150 0.000 1.180 88 S CA -0.593 57.529 58.200 -0.129 0.000 1.075 88 S CB 1.236 64.411 63.200 -0.042 0.000 0.996 88 S HN 0.375 nan 8.310 nan 0.000 0.487 89 S N 3.819 119.390 115.700 -0.215 0.000 2.561 89 S HA 0.187 4.656 4.470 -0.002 0.000 0.225 89 S C -0.397 173.732 174.600 -0.784 0.000 0.977 89 S CA 0.334 58.226 58.200 -0.513 0.000 0.926 89 S CB -0.297 62.495 63.200 -0.679 0.000 0.769 89 S HN 0.680 nan 8.310 nan 0.000 0.533 90 F N 1.128 121.034 119.950 -0.073 0.000 2.434 90 F HA 0.387 4.914 4.527 0.000 0.000 0.355 90 F C -1.992 173.754 175.800 -0.090 0.000 1.115 90 F CA -2.418 55.545 58.000 -0.062 0.000 1.010 90 F CB 1.256 40.232 39.000 -0.040 0.000 1.234 90 F HN -0.120 nan 8.300 nan 0.000 0.439 91 P HA -0.192 nan 4.420 nan 0.000 0.216 91 P C 0.986 178.250 177.300 -0.060 0.000 1.150 91 P CA 1.434 64.480 63.100 -0.089 0.000 0.843 91 P CB 0.290 31.959 31.700 -0.052 0.000 0.787 92 E N -0.705 119.505 120.200 0.016 0.000 2.502 92 E HA 0.091 4.440 4.350 -0.002 0.000 0.194 92 E C 1.842 178.422 176.600 -0.032 0.000 1.062 92 E CA 0.549 56.946 56.400 -0.004 0.000 0.867 92 E CB -0.671 29.038 29.700 0.016 0.000 0.888 92 E HN 0.203 nan 8.360 nan 0.000 0.510 93 A N 1.795 124.629 122.820 0.023 0.000 1.940 93 A HA -0.190 4.129 4.320 -0.002 0.000 0.219 93 A C 2.222 179.759 177.584 -0.079 0.000 1.176 93 A CA 1.216 53.301 52.037 0.079 0.000 0.631 93 A CB -0.566 18.588 19.000 0.256 0.000 0.814 93 A HN 0.256 nan 8.150 nan 0.000 0.446 94 I N 0.065 120.429 120.570 -0.343 0.000 2.264 94 I HA -0.222 3.947 4.170 -0.002 0.000 0.248 94 I C 2.502 178.194 176.117 -0.708 0.000 1.111 94 I CA 1.356 62.167 61.300 -0.814 0.000 1.382 94 I CB -0.456 37.203 38.000 -0.567 0.000 1.060 94 I HN 0.297 nan 8.210 nan 0.000 0.418 95 A N -0.448 122.091 122.820 -0.469 0.000 2.032 95 A HA -0.303 4.016 4.320 -0.002 0.000 0.221 95 A C 2.313 179.690 177.584 -0.345 0.000 1.165 95 A CA 1.944 53.729 52.037 -0.421 0.000 0.645 95 A CB -0.935 17.994 19.000 -0.117 0.000 0.807 95 A HN 0.641 nan 8.150 nan 0.000 0.453 96 E N -0.216 119.819 120.200 -0.275 0.000 2.401 96 E HA -0.148 4.201 4.350 -0.002 0.000 0.199 96 E C 1.613 178.061 176.600 -0.253 0.000 1.023 96 E CA 1.082 57.353 56.400 -0.215 0.000 0.859 96 E CB -0.288 29.341 29.700 -0.117 0.000 0.780 96 E HN 0.911 nan 8.360 nan 0.000 0.523 97 I N -2.550 117.898 120.570 -0.204 0.000 3.059 97 I HA -0.032 4.137 4.170 -0.002 0.000 0.270 97 I C 1.270 177.471 176.117 0.139 0.000 1.238 97 I CA 0.585 61.952 61.300 0.112 0.000 1.478 97 I CB 0.065 38.199 38.000 0.223 0.000 1.097 97 I HN -0.214 nan 8.210 nan 0.000 0.455 98 D N 2.206 122.618 120.400 0.021 0.000 2.309 98 D HA -0.190 4.448 4.640 -0.002 0.000 0.212 98 D C 2.115 178.461 176.300 0.077 0.000 0.968 98 D CA 1.113 55.184 54.000 0.118 0.000 0.882 98 D CB -0.105 40.768 40.800 0.121 0.000 0.918 98 D HN 0.604 nan 8.370 nan 0.000 0.503 99 K N 0.083 120.444 120.400 -0.065 0.000 2.025 99 K HA -0.120 4.199 4.320 -0.002 0.000 0.207 99 K C 0.504 177.126 176.600 0.037 0.000 1.049 99 K CA 0.360 56.590 56.287 -0.097 0.000 0.933 99 K CB -0.303 32.016 32.500 -0.303 0.000 0.714 99 K HN 0.028 nan 8.250 nan 0.000 0.438 100 F N 2.634 122.668 119.950 0.139 0.000 2.553 100 F HA 0.070 4.597 4.527 -0.001 0.000 0.356 100 F C 1.117 176.947 175.800 0.050 0.000 1.142 100 F CA -0.559 57.486 58.000 0.075 0.000 1.322 100 F CB 0.470 39.492 39.000 0.038 0.000 1.126 100 F HN -0.029 nan 8.300 nan 0.000 0.599 101 R N 1.649 122.209 120.500 0.100 0.000 2.543 101 R HA 0.205 4.544 4.340 -0.002 0.000 0.268 101 R C 0.771 177.081 176.300 0.016 0.000 1.067 101 R CA -0.995 55.049 56.100 -0.095 0.000 1.142 101 R CB 0.382 30.502 30.300 -0.301 0.000 1.110 101 R HN 0.484 nan 8.270 nan 0.000 0.549 102 L N 1.441 122.660 121.223 -0.006 0.000 2.127 102 L HA -0.163 4.176 4.340 -0.002 0.000 0.211 102 L C 2.103 178.921 176.870 -0.087 0.000 1.089 102 L CA 1.300 56.129 54.840 -0.018 0.000 0.757 102 L CB -0.963 41.114 42.059 0.029 0.000 0.899 102 L HN 0.606 nan 8.230 nan 0.000 0.434 103 L N -0.303 120.866 121.223 -0.090 0.000 2.012 103 L HA -0.115 4.224 4.340 -0.002 0.000 0.210 103 L C 2.385 179.172 176.870 -0.140 0.000 1.073 103 L CA 2.110 56.881 54.840 -0.114 0.000 0.748 103 L CB -1.142 40.855 42.059 -0.102 0.000 0.891 103 L HN 0.281 nan 8.230 nan 0.000 0.431 104 G N -0.917 107.819 108.800 -0.108 0.000 2.422 104 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.218 104 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.218 104 G C 1.577 176.155 174.900 -0.537 0.000 1.146 104 G CA 0.893 45.898 45.100 -0.158 0.000 0.769 104 G HN 0.380 nan 8.290 nan 0.000 0.547 105 L N 0.270 121.201 121.223 -0.488 0.000 2.093 105 L HA 0.139 4.478 4.340 -0.002 0.000 0.208 105 L C 2.857 179.487 176.870 -0.401 0.000 1.085 105 L CA 1.443 55.952 54.840 -0.552 0.000 0.755 105 L CB -0.299 41.572 42.059 -0.313 0.000 0.904 105 L HN 0.104 nan 8.230 nan 0.000 0.435 106 R N -0.723 119.600 120.500 -0.296 0.000 2.073 106 R HA -0.148 4.191 4.340 -0.002 0.000 0.229 106 R C 2.214 178.362 176.300 -0.254 0.000 1.120 106 R CA 1.332 57.281 56.100 -0.253 0.000 0.967 106 R CB -0.330 29.848 30.300 -0.202 0.000 0.862 106 R HN 0.481 nan 8.270 nan 0.000 0.436 107 E N 0.588 120.639 120.200 -0.248 0.000 2.070 107 E HA -0.196 4.153 4.350 -0.002 0.000 0.197 107 E C 1.828 178.276 176.600 -0.254 0.000 1.004 107 E CA 1.505 57.774 56.400 -0.219 0.000 0.805 107 E CB 0.143 29.731 29.700 -0.186 0.000 0.744 107 E HN 0.098 nan 8.360 nan 0.000 0.451 108 V N 1.067 120.777 119.914 -0.341 0.000 2.490 108 V HA -0.220 3.899 4.120 -0.002 0.000 0.250 108 V C 2.080 177.959 176.094 -0.359 0.000 1.061 108 V CA 1.901 63.995 62.300 -0.345 0.000 1.064 108 V CB -0.420 31.148 31.823 -0.426 0.000 0.670 108 V HN 0.275 nan 8.190 nan 0.000 0.461 109 E N -0.364 119.625 120.200 -0.351 0.000 2.152 109 E HA -0.177 4.172 4.350 -0.002 0.000 0.192 109 E C 2.422 178.811 176.600 -0.351 0.000 0.983 109 E CA 0.647 56.819 56.400 -0.380 0.000 0.818 109 E CB -0.023 29.476 29.700 -0.334 0.000 0.758 109 E HN 0.407 nan 8.360 nan 0.000 0.467 110 R N 1.284 121.623 120.500 -0.268 0.000 2.073 110 R HA -0.115 4.224 4.340 -0.002 0.000 0.234 110 R C 2.284 178.463 176.300 -0.201 0.000 1.134 110 R CA 1.378 57.353 56.100 -0.208 0.000 0.952 110 R CB 0.004 30.206 30.300 -0.163 0.000 0.850 110 R HN -0.079 nan 8.270 nan 0.000 0.433 111 K N 0.764 121.036 120.400 -0.214 0.000 2.020 111 K HA -0.181 4.137 4.320 -0.002 0.000 0.212 111 K C 1.838 178.311 176.600 -0.212 0.000 1.050 111 K CA 2.128 58.301 56.287 -0.191 0.000 0.929 111 K CB -0.254 32.124 32.500 -0.203 0.000 0.714 111 K HN 0.424 nan 8.250 nan 0.000 0.443 112 I N -3.142 117.228 120.570 -0.334 0.000 3.564 112 I HA 0.189 4.357 4.170 -0.002 0.000 0.294 112 I C 0.772 176.772 176.117 -0.195 0.000 1.289 112 I CA 0.733 61.837 61.300 -0.326 0.000 1.325 112 I CB -0.040 37.577 38.000 -0.640 0.000 1.039 112 I HN 0.334 nan 8.210 nan 0.000 0.474 113 G N 1.440 110.097 108.800 -0.238 0.000 2.149 113 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.235 113 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.235 113 G C 0.771 175.483 174.900 -0.313 0.000 1.018 113 G CA 0.276 45.284 45.100 -0.153 0.000 0.728 113 G HN 0.728 nan 8.290 nan 0.000 0.508 114 A N -0.937 121.487 122.820 -0.661 0.000 2.095 114 A HA 0.650 4.968 4.320 -0.002 0.000 0.212 114 A C 1.059 178.438 177.584 -0.342 0.000 1.162 114 A CA 0.734 52.274 52.037 -0.827 0.000 0.753 114 A CB 0.282 18.539 19.000 -1.238 0.000 0.840 114 A HN 0.666 nan 8.150 nan 0.000 0.468 115 I N 2.290 122.704 120.570 -0.260 0.000 2.354 115 I HA 0.261 4.430 4.170 -0.002 0.000 0.292 115 I C -2.175 173.883 176.117 -0.098 0.000 0.989 115 I CA -2.372 58.834 61.300 -0.156 0.000 1.188 115 I CB 1.855 39.755 38.000 -0.165 0.000 1.342 115 I HN 0.115 nan 8.210 nan 0.000 0.457 116 P HA 0.100 nan 4.420 nan 0.000 0.267 116 P C -2.207 175.081 177.300 -0.020 0.000 1.200 116 P CA -0.910 62.180 63.100 -0.016 0.000 0.772 116 P CB 0.033 31.742 31.700 0.014 0.000 0.855 117 P HA 0.043 nan 4.420 nan 0.000 0.245 117 P C 0.148 177.454 177.300 0.011 0.000 1.212 117 P CA 0.985 64.080 63.100 -0.010 0.000 0.774 117 P CB 0.434 32.129 31.700 -0.007 0.000 0.999 118 E N 0.609 120.826 120.200 0.028 0.000 2.267 118 E HA 0.237 4.586 4.350 -0.002 0.000 0.248 118 E C -0.861 175.788 176.600 0.082 0.000 0.899 118 E CA -0.597 55.837 56.400 0.057 0.000 0.764 118 E CB 0.150 29.885 29.700 0.058 0.000 1.227 118 E HN -0.193 nan 8.360 nan 0.000 0.421 119 T N 4.636 119.252 114.554 0.102 0.000 2.853 119 T HA 0.325 4.674 4.350 -0.002 0.000 0.298 119 T C 0.603 175.453 174.700 0.250 0.000 0.978 119 T CA -0.260 61.936 62.100 0.159 0.000 1.152 119 T CB -0.300 68.671 68.868 0.172 0.000 0.914 119 T HN 0.451 nan 8.240 nan 0.000 0.539 120 I N 2.159 122.868 120.570 0.232 0.000 2.312 120 I HA 0.555 4.723 4.170 -0.002 0.000 0.290 120 I C -0.242 176.045 176.117 0.283 0.000 1.008 120 I CA -1.207 60.224 61.300 0.218 0.000 1.226 120 I CB -0.050 38.016 38.000 0.110 0.000 1.371 120 I HN 0.582 nan 8.210 nan 0.000 0.468 121 Y N 5.347 125.653 120.300 0.010 0.000 2.686 121 Y HA 0.933 5.482 4.550 -0.002 0.000 0.330 121 Y C -0.281 175.596 175.900 -0.038 0.000 1.082 121 Y CA -2.205 55.853 58.100 -0.069 0.000 1.158 121 Y CB 0.398 38.757 38.460 -0.167 0.000 1.333 121 Y HN 0.486 nan 8.280 nan 0.000 0.519 122 V N -2.082 117.757 119.914 -0.125 0.000 3.074 122 V HA 0.518 4.637 4.120 -0.002 0.000 0.314 122 V C -0.875 175.159 176.094 -0.100 0.000 1.117 122 V CA -1.072 61.094 62.300 -0.223 0.000 1.014 122 V CB 1.513 33.278 31.823 -0.098 0.000 1.057 122 V HN 1.115 nan 8.190 nan 0.000 0.438 123 H N 3.259 122.155 119.070 -0.290 0.000 2.803 123 H HA 0.346 4.901 4.556 -0.002 0.000 0.330 123 H C -1.930 173.258 175.328 -0.234 0.000 1.057 123 H CA -0.976 54.865 56.048 -0.345 0.000 1.458 123 H CB 1.859 31.094 29.762 -0.879 0.000 1.470 123 H HN 0.524 nan 8.280 nan 0.000 0.560 124 P HA -0.209 nan 4.420 nan 0.000 0.218 124 P C 0.887 178.278 177.300 0.152 0.000 1.148 124 P CA 1.332 64.444 63.100 0.020 0.000 0.822 124 P CB 0.251 31.931 31.700 -0.033 0.000 0.784 125 M N -2.539 117.262 119.600 0.336 0.000 2.561 125 M HA 0.059 4.538 4.480 -0.002 0.000 0.238 125 M C 0.727 177.146 176.300 0.199 0.000 1.131 125 M CA 0.266 55.678 55.300 0.185 0.000 1.046 125 M CB -1.453 31.215 32.600 0.113 0.000 1.532 125 M HN 0.153 nan 8.290 nan 0.000 0.497 126 H N -0.119 118.970 119.070 0.031 0.000 2.603 126 H HA 0.174 4.729 4.556 -0.002 0.000 0.370 126 H C 0.504 175.809 175.328 -0.039 0.000 1.225 126 H CA -0.548 55.471 56.048 -0.049 0.000 1.410 126 H CB 0.986 30.714 29.762 -0.058 0.000 1.495 126 H HN 0.079 nan 8.280 nan 0.000 0.602 127 S N 0.922 116.650 115.700 0.047 0.000 2.558 127 S HA -0.110 4.359 4.470 -0.002 0.000 0.287 127 S C 1.318 175.905 174.600 -0.022 0.000 1.321 127 S CA -0.601 57.588 58.200 -0.018 0.000 1.048 127 S CB 0.342 63.509 63.200 -0.055 0.000 0.844 127 S HN 0.474 nan 8.310 nan 0.000 0.512 128 L N 5.238 126.426 121.223 -0.058 0.000 2.191 128 L HA 0.004 4.343 4.340 -0.002 0.000 0.212 128 L C 2.190 179.029 176.870 -0.052 0.000 1.103 128 L CA 1.696 56.493 54.840 -0.072 0.000 0.769 128 L CB -0.617 41.376 42.059 -0.111 0.000 0.908 128 L HN 0.770 nan 8.230 nan 0.000 0.438 129 M N -0.792 118.776 119.600 -0.054 0.000 2.213 129 M HA -0.181 4.298 4.480 -0.002 0.000 0.263 129 M C 1.640 177.904 176.300 -0.058 0.000 1.062 129 M CA 1.376 56.641 55.300 -0.059 0.000 1.105 129 M CB -0.906 31.653 32.600 -0.068 0.000 1.385 129 M HN 0.283 nan 8.290 nan 0.000 0.417 130 D N 0.341 120.714 120.400 -0.045 0.000 2.144 130 D HA -0.074 4.565 4.640 -0.002 0.000 0.199 130 D C 1.939 178.220 176.300 -0.032 0.000 0.984 130 D CA 1.555 55.533 54.000 -0.035 0.000 0.834 130 D CB -0.175 40.617 40.800 -0.014 0.000 0.955 130 D HN 0.333 nan 8.370 nan 0.000 0.465 131 A N 0.325 123.127 122.820 -0.029 0.000 1.877 131 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 131 A C 2.521 180.094 177.584 -0.018 0.000 1.186 131 A CA 1.426 53.447 52.037 -0.027 0.000 0.620 131 A CB -0.997 17.982 19.000 -0.035 0.000 0.822 131 A HN 0.367 nan 8.150 nan 0.000 0.443 132 C N -0.747 118.538 119.300 -0.024 0.000 2.413 132 C HA -0.073 4.385 4.460 -0.002 0.000 0.276 132 C C 2.630 177.605 174.990 -0.025 0.000 1.248 132 C CA 1.017 60.024 59.018 -0.018 0.000 1.742 132 C CB -1.572 26.149 27.740 -0.031 0.000 2.017 132 C HN 0.614 nan 8.230 nan 0.000 0.481 133 L N 0.837 122.030 121.223 -0.050 0.000 2.093 133 L HA -0.110 4.228 4.340 -0.002 0.000 0.208 133 L C 2.877 179.756 176.870 0.015 0.000 1.085 133 L CA 1.406 56.221 54.840 -0.041 0.000 0.755 133 L CB -0.665 41.356 42.059 -0.064 0.000 0.904 133 L HN 0.338 nan 8.230 nan 0.000 0.435 134 A N -0.423 122.399 122.820 0.004 0.000 1.902 134 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 134 A C 2.295 179.902 177.584 0.037 0.000 1.181 134 A CA 1.664 53.710 52.037 0.015 0.000 0.623 134 A CB -0.408 18.587 19.000 -0.009 0.000 0.818 134 A HN 0.326 nan 8.150 nan 0.000 0.443 135 M N -1.144 118.478 119.600 0.038 0.000 2.132 135 M HA -0.111 4.368 4.480 -0.002 0.000 0.263 135 M C 2.561 178.907 176.300 0.076 0.000 1.065 135 M CA 1.558 56.891 55.300 0.054 0.000 1.122 135 M CB -0.253 32.376 32.600 0.049 0.000 1.365 135 M HN 0.541 nan 8.290 nan 0.000 0.411 136 S N 0.581 116.336 115.700 0.091 0.000 2.374 136 S HA -0.184 4.284 4.470 -0.002 0.000 0.227 136 S C 1.755 176.435 174.600 0.133 0.000 1.037 136 S CA 1.612 59.899 58.200 0.145 0.000 1.024 136 S CB -0.041 63.292 63.200 0.222 0.000 0.861 136 S HN 0.409 nan 8.310 nan 0.000 0.456 137 K N 0.752 121.220 120.400 0.112 0.000 2.062 137 K HA -0.003 4.316 4.320 -0.002 0.000 0.205 137 K C 2.569 179.212 176.600 0.072 0.000 1.051 137 K CA 1.519 57.860 56.287 0.090 0.000 0.941 137 K CB -0.264 32.281 32.500 0.076 0.000 0.719 137 K HN 0.553 nan 8.250 nan 0.000 0.440 138 S N 0.007 115.748 115.700 0.069 0.000 2.436 138 S HA 0.028 4.497 4.470 -0.002 0.000 0.228 138 S C 0.883 175.524 174.600 0.069 0.000 1.014 138 S CA 0.075 58.314 58.200 0.066 0.000 0.950 138 S CB 0.133 63.371 63.200 0.065 0.000 0.784 138 S HN 0.158 nan 8.310 nan 0.000 0.504 139 R N -0.013 120.531 120.500 0.074 0.000 3.840 139 R HA -0.082 4.256 4.340 -0.002 0.000 0.464 139 R C 0.254 176.598 176.300 0.073 0.000 0.986 139 R CA 0.856 57.001 56.100 0.075 0.000 1.305 139 R CB -2.617 27.727 30.300 0.074 0.000 1.950 139 R HN 0.724 nan 8.270 nan 0.000 0.526 140 A N 0.924 123.787 122.820 0.071 0.000 2.425 140 A HA 0.393 4.712 4.320 -0.002 0.000 0.249 140 A C 1.160 178.785 177.584 0.068 0.000 1.084 140 A CA 0.094 52.173 52.037 0.070 0.000 0.781 140 A CB 0.227 19.270 19.000 0.072 0.000 1.019 140 A HN 0.303 nan 8.150 nan 0.000 0.490 141 R N 0.493 121.032 120.500 0.066 0.000 2.362 141 R HA 0.130 4.469 4.340 -0.002 0.000 0.227 141 R C 0.283 176.622 176.300 0.066 0.000 0.905 141 R CA 0.303 56.443 56.100 0.067 0.000 1.067 141 R CB 0.122 30.460 30.300 0.063 0.000 1.078 141 R HN 0.833 nan 8.270 nan 0.000 0.516 142 R N -0.086 120.450 120.500 0.059 0.000 2.692 142 R HA 0.476 4.815 4.340 -0.002 0.000 0.269 142 R C -1.647 174.683 176.300 0.050 0.000 1.030 142 R CA -0.813 55.317 56.100 0.050 0.000 0.882 142 R CB 1.285 31.614 30.300 0.048 0.000 1.250 142 R HN -0.001 nan 8.270 nan 0.000 0.465 143 I N 2.132 122.720 120.570 0.031 0.000 2.610 143 I HA 0.406 4.575 4.170 -0.002 0.000 0.289 143 I C -2.668 173.445 176.117 -0.008 0.000 1.163 143 I CA -2.249 59.069 61.300 0.029 0.000 1.044 143 I CB 3.102 41.114 38.000 0.021 0.000 1.251 143 I HN 0.572 nan 8.210 nan 0.000 0.424 144 P HA 0.210 nan 4.420 nan 0.000 0.272 144 P C -1.311 175.915 177.300 -0.124 0.000 1.223 144 P CA -0.125 62.892 63.100 -0.139 0.000 0.784 144 P CB 0.812 32.266 31.700 -0.410 0.000 0.923 145 L N 3.382 124.527 121.223 -0.131 0.000 2.294 145 L HA 0.518 4.856 4.340 -0.002 0.000 0.283 145 L C 0.209 176.999 176.870 -0.133 0.000 1.015 145 L CA -0.455 54.326 54.840 -0.098 0.000 0.831 145 L CB 0.591 42.604 42.059 -0.077 0.000 1.217 145 L HN 0.228 nan 8.230 nan 0.000 0.420 146 I N 2.328 122.836 120.570 -0.103 0.000 2.465 146 I HA 0.417 4.585 4.170 -0.002 0.000 0.291 146 I C -0.619 175.400 176.117 -0.164 0.000 1.014 146 I CA -0.381 60.832 61.300 -0.146 0.000 1.093 146 I CB 2.324 40.163 38.000 -0.268 0.000 1.267 146 I HN 0.496 nan 8.210 nan 0.000 0.431 147 D N 4.322 124.594 120.400 -0.213 0.000 2.467 147 D HA 0.674 5.312 4.640 -0.002 0.000 0.245 147 D C -1.300 174.946 176.300 -0.091 0.000 1.038 147 D CA -0.255 53.579 54.000 -0.276 0.000 1.038 147 D CB 2.745 43.330 40.800 -0.357 0.000 1.278 147 D HN 0.249 nan 8.370 nan 0.000 0.564 148 V N -0.276 119.617 119.914 -0.034 0.000 2.525 148 V HA 0.454 4.573 4.120 -0.002 0.000 0.299 148 V C -0.482 175.628 176.094 0.026 0.000 1.034 148 V CA -1.009 61.302 62.300 0.018 0.000 0.863 148 V CB 1.640 33.490 31.823 0.044 0.000 0.999 148 V HN 0.416 nan 8.190 nan 0.000 0.423 149 D N 3.803 124.222 120.400 0.032 0.000 2.339 149 D HA 0.320 4.959 4.640 -0.002 0.000 0.256 149 D C 1.333 177.651 176.300 0.031 0.000 1.214 149 D CA 1.033 55.050 54.000 0.029 0.000 0.877 149 D CB 1.913 42.733 40.800 0.032 0.000 1.111 149 D HN 0.792 nan 8.370 nan 0.000 0.478 150 G N 3.901 112.717 108.800 0.027 0.000 2.418 150 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.217 150 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.217 150 G C 1.230 176.144 174.900 0.022 0.000 1.158 150 G CA 0.338 45.453 45.100 0.025 0.000 0.771 150 G HN 0.530 nan 8.290 nan 0.000 0.545 151 E N 0.099 120.311 120.200 0.020 0.000 2.106 151 E HA -0.102 4.247 4.350 -0.002 0.000 0.192 151 E C 2.806 179.419 176.600 0.021 0.000 0.984 151 E CA 1.692 58.103 56.400 0.018 0.000 0.806 151 E CB -0.155 29.553 29.700 0.015 0.000 0.750 151 E HN 0.639 nan 8.360 nan 0.000 0.458 152 T N -3.998 110.573 114.554 0.028 0.000 3.015 152 T HA 0.279 4.628 4.350 -0.002 0.000 0.250 152 T C 1.593 176.313 174.700 0.034 0.000 1.057 152 T CA 0.697 62.818 62.100 0.034 0.000 1.066 152 T CB 0.693 69.589 68.868 0.047 0.000 0.959 152 T HN 0.219 nan 8.240 nan 0.000 0.488 153 G N 1.836 110.656 108.800 0.034 0.000 2.189 153 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.267 153 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.267 153 G C 0.287 175.210 174.900 0.039 0.000 0.975 153 G CA 0.536 45.654 45.100 0.031 0.000 0.644 153 G HN 1.339 nan 8.290 nan 0.000 0.537 154 S N -0.371 115.369 115.700 0.067 0.000 2.616 154 S HA 0.638 5.107 4.470 -0.002 0.000 0.277 154 S C -0.007 174.680 174.600 0.145 0.000 1.234 154 S CA -0.404 57.864 58.200 0.113 0.000 1.028 154 S CB 1.696 65.009 63.200 0.188 0.000 0.988 154 S HN 0.394 nan 8.310 nan 0.000 0.522 155 E N 1.600 121.925 120.200 0.208 0.000 2.289 155 E HA 0.192 4.541 4.350 -0.002 0.000 0.278 155 E C -0.668 176.081 176.600 0.248 0.000 1.032 155 E CA -0.090 56.422 56.400 0.187 0.000 0.854 155 E CB 0.965 30.764 29.700 0.164 0.000 1.046 155 E HN 0.632 nan 8.360 nan 0.000 0.409 156 M N 4.703 124.346 119.600 0.072 0.000 2.055 156 M HA 0.284 4.763 4.480 -0.002 0.000 0.347 156 M C -1.153 175.120 176.300 -0.046 0.000 1.123 156 M CA -0.554 54.740 55.300 -0.011 0.000 1.035 156 M CB 0.318 32.892 32.600 -0.043 0.000 1.484 156 M HN 0.486 nan 8.290 nan 0.000 0.428 157 I N 5.738 126.279 120.570 -0.049 0.000 2.421 157 I HA 0.049 4.218 4.170 -0.002 0.000 0.291 157 I C 0.759 176.850 176.117 -0.045 0.000 1.089 157 I CA -0.397 60.863 61.300 -0.067 0.000 1.354 157 I CB 0.770 38.760 38.000 -0.016 0.000 1.413 157 I HN 0.566 nan 8.210 nan 0.000 0.513 158 V N 3.886 123.785 119.914 -0.024 0.000 2.575 158 V HA 0.045 4.163 4.120 -0.002 0.000 0.242 158 V C 0.875 177.073 176.094 0.173 0.000 1.045 158 V CA 0.938 63.282 62.300 0.073 0.000 1.065 158 V CB 0.379 32.239 31.823 0.060 0.000 0.717 158 V HN 0.835 nan 8.190 nan 0.000 0.467 159 S N -2.131 113.592 115.700 0.039 0.000 2.694 159 S HA 0.573 5.042 4.470 -0.002 0.000 0.273 159 S C -1.979 172.577 174.600 -0.073 0.000 1.180 159 S CA -0.346 57.841 58.200 -0.022 0.000 0.864 159 S CB 1.870 64.942 63.200 -0.213 0.000 1.198 159 S HN -0.090 nan 8.310 nan 0.000 0.499 160 V N 2.465 122.325 119.914 -0.090 0.000 2.483 160 V HA 0.591 4.710 4.120 -0.002 0.000 0.297 160 V C -1.107 174.941 176.094 -0.077 0.000 1.027 160 V CA -0.640 61.622 62.300 -0.063 0.000 0.855 160 V CB 1.400 33.210 31.823 -0.022 0.000 0.995 160 V HN 0.695 nan 8.190 nan 0.000 0.424 161 L N 5.692 126.877 121.223 -0.065 0.000 2.264 161 L HA 0.675 5.014 4.340 -0.002 0.000 0.289 161 L C 0.666 177.527 176.870 -0.016 0.000 1.044 161 L CA 0.499 55.298 54.840 -0.067 0.000 0.807 161 L CB 1.519 43.528 42.059 -0.082 0.000 1.192 161 L HN 0.942 nan 8.230 nan 0.000 0.425 162 T N 0.692 115.251 114.554 0.009 0.000 2.927 162 T HA 0.327 4.676 4.350 -0.002 0.000 0.281 162 T C 0.782 175.524 174.700 0.071 0.000 0.998 162 T CA -0.494 61.645 62.100 0.066 0.000 1.019 162 T CB 0.943 69.890 68.868 0.132 0.000 1.061 162 T HN 0.656 nan 8.240 nan 0.000 0.518 163 Q N -0.430 119.433 119.800 0.105 0.000 2.167 163 Q HA -0.063 4.275 4.340 -0.002 0.000 0.202 163 Q C 1.658 177.720 176.000 0.104 0.000 0.970 163 Q CA 1.223 57.084 55.803 0.097 0.000 0.855 163 Q CB -0.346 28.456 28.738 0.107 0.000 0.911 163 Q HN 0.849 nan 8.270 nan 0.000 0.438 164 Y N 1.257 121.586 120.300 0.049 0.000 2.145 164 Y HA -0.209 4.340 4.550 -0.002 0.000 0.286 164 Y C 2.123 178.028 175.900 0.009 0.000 1.145 164 Y CA 1.307 59.404 58.100 -0.005 0.000 1.148 164 Y CB 0.221 38.653 38.460 -0.046 0.000 0.981 164 Y HN -0.080 nan 8.280 nan 0.000 0.507 165 R N 0.516 120.920 120.500 -0.160 0.000 2.115 165 R HA -0.109 4.230 4.340 -0.002 0.000 0.230 165 R C 2.249 178.478 176.300 -0.118 0.000 1.111 165 R CA 1.499 57.471 56.100 -0.214 0.000 0.976 165 R CB -0.911 29.340 30.300 -0.082 0.000 0.870 165 R HN 0.508 nan 8.270 nan 0.000 0.445 166 I N 0.803 121.341 120.570 -0.052 0.000 2.142 166 I HA -0.287 3.882 4.170 -0.002 0.000 0.240 166 I C 2.323 178.500 176.117 0.099 0.000 1.078 166 I CA 1.301 62.620 61.300 0.032 0.000 1.343 166 I CB -0.326 37.694 38.000 0.034 0.000 1.046 166 I HN 0.050 nan 8.210 nan 0.000 0.405 167 L N 0.499 121.741 121.223 0.031 0.000 2.046 167 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 167 L C 2.648 179.554 176.870 0.061 0.000 1.077 167 L CA 1.379 56.288 54.840 0.115 0.000 0.747 167 L CB -0.511 41.570 42.059 0.037 0.000 0.896 167 L HN 0.213 nan 8.230 nan 0.000 0.432 168 K N 0.076 120.352 120.400 -0.206 0.000 2.026 168 K HA -0.251 4.067 4.320 -0.002 0.000 0.208 168 K C 2.216 178.774 176.600 -0.070 0.000 1.048 168 K CA 1.679 57.816 56.287 -0.250 0.000 0.929 168 K CB -0.239 31.925 32.500 -0.560 0.000 0.713 168 K HN 0.128 nan 8.250 nan 0.000 0.439 169 F N 1.466 121.336 119.950 -0.134 0.000 2.161 169 F HA -0.197 4.329 4.527 -0.002 0.000 0.300 169 F C 1.702 177.491 175.800 -0.018 0.000 1.089 169 F CA 1.401 59.369 58.000 -0.053 0.000 1.282 169 F CB -0.011 38.976 39.000 -0.021 0.000 1.010 169 F HN -0.006 nan 8.300 nan 0.000 0.485 170 I N 0.013 120.589 120.570 0.011 0.000 2.202 170 I HA -0.302 3.867 4.170 -0.002 0.000 0.242 170 I C 2.665 178.546 176.117 -0.394 0.000 1.091 170 I CA 1.421 62.601 61.300 -0.200 0.000 1.368 170 I CB -0.710 37.246 38.000 -0.073 0.000 1.058 170 I HN 0.244 nan 8.210 nan 0.000 0.410 171 S N 1.008 116.568 115.700 -0.234 0.000 2.382 171 S HA -0.201 4.267 4.470 -0.002 0.000 0.228 171 S C 2.029 176.467 174.600 -0.269 0.000 1.027 171 S CA 1.197 59.258 58.200 -0.231 0.000 0.991 171 S CB -0.624 62.582 63.200 0.009 0.000 0.823 171 S HN 0.369 nan 8.310 nan 0.000 0.469 172 M N 1.526 120.970 119.600 -0.261 0.000 2.296 172 M HA 0.050 4.529 4.480 -0.002 0.000 0.265 172 M C 1.314 177.412 176.300 -0.336 0.000 1.064 172 M CA 1.038 56.184 55.300 -0.257 0.000 1.109 172 M CB -0.375 32.104 32.600 -0.203 0.000 1.396 172 M HN 0.399 nan 8.290 nan 0.000 0.430 173 N N -1.150 117.249 118.700 -0.502 0.000 2.210 173 N HA 0.132 4.871 4.740 -0.002 0.000 0.203 173 N C -0.623 174.434 175.510 -0.754 0.000 1.175 173 N CA 0.174 52.860 53.050 -0.606 0.000 0.894 173 N CB 1.147 39.178 38.487 -0.760 0.000 1.041 173 N HN 0.246 nan 8.380 nan 0.000 0.506 174 C N 2.479 121.343 119.300 -0.727 0.000 2.293 174 C HA 0.260 4.719 4.460 -0.002 0.000 0.323 174 C C 1.762 176.501 174.990 -0.418 0.000 1.240 174 C CA -1.149 57.480 59.018 -0.648 0.000 1.497 174 C CB 1.112 28.425 27.740 -0.712 0.000 2.171 174 C HN 0.365 nan 8.230 nan 0.000 0.465 175 K N 1.473 121.690 120.400 -0.306 0.000 2.360 175 K HA -0.150 4.169 4.320 -0.002 0.000 0.201 175 K C 0.875 177.358 176.600 -0.195 0.000 1.046 175 K CA 1.716 57.876 56.287 -0.212 0.000 0.945 175 K CB 0.164 32.573 32.500 -0.152 0.000 0.750 175 K HN 0.646 nan 8.250 nan 0.000 0.464 176 E N 1.267 121.332 120.200 -0.226 0.000 2.209 176 E HA -0.165 4.184 4.350 -0.002 0.000 0.196 176 E C 1.962 178.453 176.600 -0.182 0.000 0.993 176 E CA 2.045 58.337 56.400 -0.181 0.000 0.819 176 E CB -0.449 29.144 29.700 -0.178 0.000 0.745 176 E HN 0.672 nan 8.360 nan 0.000 0.477 177 T N -1.619 112.770 114.554 -0.275 0.000 2.897 177 T HA -0.105 4.244 4.350 -0.002 0.000 0.271 177 T C 1.932 176.577 174.700 -0.092 0.000 1.084 177 T CA 1.036 62.971 62.100 -0.274 0.000 1.123 177 T CB -0.230 68.318 68.868 -0.533 0.000 0.865 177 T HN 0.172 nan 8.240 nan 0.000 0.496 178 A N 1.101 123.868 122.820 -0.088 0.000 2.119 178 A HA 0.280 4.599 4.320 -0.002 0.000 0.217 178 A C 2.078 179.649 177.584 -0.021 0.000 1.153 178 A CA 0.779 52.794 52.037 -0.038 0.000 0.692 178 A CB -0.478 18.494 19.000 -0.047 0.000 0.799 178 A HN 0.474 nan 8.150 nan 0.000 0.458 179 M N -0.279 119.302 119.600 -0.033 0.000 2.494 179 M HA 0.298 4.777 4.480 -0.002 0.000 0.232 179 M C -0.158 176.146 176.300 0.007 0.000 1.137 179 M CA 0.287 55.578 55.300 -0.016 0.000 1.012 179 M CB -0.717 31.867 32.600 -0.027 0.000 1.567 179 M HN 0.207 nan 8.290 nan 0.000 0.486 180 L N 0.525 121.761 121.223 0.021 0.000 2.397 180 L HA 0.276 4.614 4.340 -0.002 0.000 0.263 180 L C 1.017 177.920 176.870 0.055 0.000 1.136 180 L CA -0.026 54.849 54.840 0.058 0.000 1.019 180 L CB 0.045 42.167 42.059 0.106 0.000 1.352 180 L HN 0.165 nan 8.230 nan 0.000 0.420 181 R N 0.763 121.287 120.500 0.040 0.000 2.546 181 R HA 0.240 4.578 4.340 -0.002 0.000 0.320 181 R C -0.311 176.005 176.300 0.026 0.000 1.021 181 R CA -0.238 55.880 56.100 0.030 0.000 1.088 181 R CB 1.018 31.331 30.300 0.022 0.000 1.278 181 R HN 0.264 nan 8.270 nan 0.000 0.557 182 V N 3.257 123.188 119.914 0.028 0.000 2.461 182 V HA 0.210 4.329 4.120 -0.002 0.000 0.275 182 V C -2.067 174.029 176.094 0.005 0.000 1.047 182 V CA -2.092 60.218 62.300 0.018 0.000 0.955 182 V CB 1.112 32.952 31.823 0.028 0.000 0.988 182 V HN 0.006 nan 8.190 nan 0.000 0.471 183 P HA 0.078 nan 4.420 nan 0.000 0.269 183 P C 0.735 178.030 177.300 -0.010 0.000 1.209 183 P CA -0.331 62.771 63.100 0.003 0.000 0.776 183 P CB 0.617 32.318 31.700 0.002 0.000 0.876 184 L N 2.645 123.877 121.223 0.016 0.000 2.081 184 L HA -0.200 4.139 4.340 -0.002 0.000 0.212 184 L C 1.860 178.716 176.870 -0.024 0.000 1.080 184 L CA 1.892 56.758 54.840 0.044 0.000 0.754 184 L CB -1.570 40.599 42.059 0.183 0.000 0.893 184 L HN 0.545 nan 8.230 nan 0.000 0.433 185 N N -1.653 117.000 118.700 -0.077 0.000 2.521 185 N HA -0.140 4.599 4.740 -0.002 0.000 0.188 185 N C 1.198 176.609 175.510 -0.165 0.000 1.146 185 N CA 0.216 53.136 53.050 -0.217 0.000 0.893 185 N CB -0.055 38.321 38.487 -0.185 0.000 0.975 185 N HN 0.533 nan 8.380 nan 0.000 0.451 186 Q N -0.158 119.586 119.800 -0.094 0.000 2.247 186 Q HA 0.298 4.636 4.340 -0.002 0.000 0.211 186 Q C 0.060 176.035 176.000 -0.040 0.000 0.861 186 Q CA 0.046 55.813 55.803 -0.061 0.000 0.949 186 Q CB 0.690 29.410 28.738 -0.029 0.000 1.115 186 Q HN 0.420 nan 8.270 nan 0.000 0.507 187 M N 0.413 119.977 119.600 -0.060 0.000 2.528 187 M HA 0.218 4.697 4.480 -0.002 0.000 0.318 187 M C 0.091 176.376 176.300 -0.026 0.000 1.195 187 M CA -0.393 54.886 55.300 -0.035 0.000 1.000 187 M CB 1.953 34.462 32.600 -0.151 0.000 1.615 187 M HN -0.213 nan 8.290 nan 0.000 0.469 188 T N 2.255 116.855 114.554 0.078 0.000 3.029 188 T HA 0.687 5.036 4.350 -0.002 0.000 0.346 188 T C -0.882 173.929 174.700 0.185 0.000 1.211 188 T CA -0.419 61.738 62.100 0.095 0.000 1.009 188 T CB -0.211 68.710 68.868 0.089 0.000 1.084 188 T HN 0.634 nan 8.240 nan 0.000 0.536 189 I N 2.847 123.523 120.570 0.177 0.000 2.842 189 I HA 0.607 4.776 4.170 -0.002 0.000 0.297 189 I C 0.171 176.521 176.117 0.389 0.000 1.380 189 I CA 0.177 61.595 61.300 0.197 0.000 1.018 189 I CB 1.648 39.610 38.000 -0.063 0.000 1.311 189 I HN 1.055 nan 8.210 nan 0.000 0.439 190 G N 3.693 112.632 108.800 0.233 0.000 2.828 190 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.463 190 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.463 190 G C -0.715 174.241 174.900 0.094 0.000 1.394 190 G CA -0.252 44.898 45.100 0.082 0.000 0.862 190 G HN 0.705 nan 8.290 nan 0.000 0.540 191 T N 0.267 114.699 114.554 -0.204 0.000 2.812 191 T HA 0.553 4.901 4.350 -0.002 0.000 0.282 191 T C -0.095 174.434 174.700 -0.285 0.000 0.990 191 T CA 0.056 62.115 62.100 -0.068 0.000 0.960 191 T CB 1.431 70.282 68.868 -0.027 0.000 0.948 191 T HN 0.601 nan 8.240 nan 0.000 0.438 192 W N 2.115 123.437 121.300 0.037 0.000 2.702 192 W HA 0.406 5.064 4.660 -0.002 0.000 0.369 192 W C 0.859 177.398 176.519 0.032 0.000 0.987 192 W CA -0.496 56.870 57.345 0.035 0.000 1.702 192 W CB 0.513 29.988 29.460 0.026 0.000 1.138 192 W HN 0.717 nan 8.180 nan 0.000 0.552 193 S N -0.881 114.931 115.700 0.187 0.000 2.588 193 S HA 0.325 4.794 4.470 -0.002 0.000 0.269 193 S C -0.253 174.395 174.600 0.081 0.000 1.157 193 S CA -0.744 57.531 58.200 0.125 0.000 0.824 193 S CB 0.558 63.832 63.200 0.123 0.000 1.126 193 S HN 0.237 nan 8.310 nan 0.000 0.464 194 N N 0.301 119.037 118.700 0.060 0.000 2.699 194 N HA -0.142 4.597 4.740 -0.002 0.000 0.256 194 N C -0.686 174.847 175.510 0.038 0.000 0.993 194 N CA 0.553 53.629 53.050 0.043 0.000 0.759 194 N CB -1.331 37.180 38.487 0.041 0.000 0.906 194 N HN 0.578 nan 8.380 nan 0.000 0.541 195 L N 0.456 121.700 121.223 0.034 0.000 2.367 195 L HA 0.437 4.775 4.340 -0.002 0.000 0.275 195 L C 0.979 177.860 176.870 0.019 0.000 1.129 195 L CA -0.559 54.298 54.840 0.027 0.000 0.839 195 L CB 0.781 42.852 42.059 0.020 0.000 1.133 195 L HN 0.260 nan 8.230 nan 0.000 0.453 196 A N 3.032 125.866 122.820 0.024 0.000 2.354 196 A HA 0.569 4.887 4.320 -0.002 0.000 0.281 196 A C 0.274 177.861 177.584 0.004 0.000 1.174 196 A CA -0.196 51.850 52.037 0.015 0.000 0.828 196 A CB 0.142 19.158 19.000 0.026 0.000 1.099 196 A HN 0.771 nan 8.150 nan 0.000 0.516 197 T N -0.986 113.557 114.554 -0.018 0.000 2.865 197 T HA 0.871 5.219 4.350 -0.002 0.000 0.294 197 T C -0.412 174.257 174.700 -0.053 0.000 1.119 197 T CA -0.123 61.951 62.100 -0.044 0.000 1.007 197 T CB 1.775 70.609 68.868 -0.056 0.000 1.225 197 T HN 1.852 nan 8.240 nan 0.000 0.515 198 A N 0.818 123.596 122.820 -0.070 0.000 2.532 198 A HA 0.955 5.274 4.320 -0.002 0.000 0.290 198 A C -0.013 177.518 177.584 -0.088 0.000 1.143 198 A CA -0.445 51.541 52.037 -0.085 0.000 0.728 198 A CB 1.394 20.332 19.000 -0.103 0.000 1.317 198 A HN 1.718 nan 8.150 nan 0.000 0.414 199 S N -0.234 115.410 115.700 -0.093 0.000 2.726 199 S HA 0.521 4.990 4.470 -0.002 0.000 0.308 199 S C 0.801 175.345 174.600 -0.095 0.000 1.115 199 S CA -0.623 57.526 58.200 -0.085 0.000 0.965 199 S CB 0.844 64.000 63.200 -0.073 0.000 1.145 199 S HN 0.526 nan 8.310 nan 0.000 0.532 200 M N 0.577 120.129 119.600 -0.080 0.000 2.358 200 M HA -0.004 4.474 4.480 -0.002 0.000 0.264 200 M C 1.235 177.480 176.300 -0.091 0.000 1.064 200 M CA 1.388 56.641 55.300 -0.080 0.000 1.093 200 M CB -1.697 30.866 32.600 -0.061 0.000 1.401 200 M HN 0.742 nan 8.290 nan 0.000 0.440 201 E N -0.381 119.766 120.200 -0.088 0.000 2.435 201 E HA 0.020 4.368 4.350 -0.002 0.000 0.195 201 E C 0.334 176.859 176.600 -0.126 0.000 1.029 201 E CA 0.247 56.592 56.400 -0.091 0.000 0.865 201 E CB -0.227 29.431 29.700 -0.070 0.000 0.833 201 E HN 0.309 nan 8.360 nan 0.000 0.510 202 T N 2.399 116.861 114.554 -0.153 0.000 2.916 202 T HA 0.070 4.419 4.350 -0.002 0.000 0.303 202 T C 0.312 174.840 174.700 -0.287 0.000 1.025 202 T CA -0.313 61.662 62.100 -0.208 0.000 1.142 202 T CB 0.550 69.297 68.868 -0.202 0.000 0.947 202 T HN -0.144 nan 8.240 nan 0.000 0.544 203 K N 2.789 122.953 120.400 -0.394 0.000 2.326 203 K HA 0.133 4.452 4.320 -0.002 0.000 0.275 203 K C 1.302 177.522 176.600 -0.632 0.000 1.018 203 K CA -0.233 55.709 56.287 -0.575 0.000 0.962 203 K CB 0.768 32.664 32.500 -1.008 0.000 0.953 203 K HN 0.295 nan 8.250 nan 0.000 0.475 204 V N 2.884 122.494 119.914 -0.507 0.000 2.343 204 V HA -0.294 3.824 4.120 -0.002 0.000 0.247 204 V C 2.044 177.915 176.094 -0.372 0.000 1.051 204 V CA 1.905 63.925 62.300 -0.467 0.000 1.036 204 V CB -0.933 30.694 31.823 -0.327 0.000 0.654 204 V HN 0.826 nan 8.190 nan 0.000 0.451 205 Y N 0.145 120.253 120.300 -0.320 0.000 2.256 205 Y HA -0.223 4.326 4.550 -0.002 0.000 0.288 205 Y C 2.140 177.843 175.900 -0.328 0.000 1.155 205 Y CA 1.658 59.460 58.100 -0.497 0.000 1.203 205 Y CB -0.876 36.893 38.460 -1.151 0.000 0.980 205 Y HN 0.223 nan 8.280 nan 0.000 0.530 206 D N 0.868 120.996 120.400 -0.452 0.000 2.097 206 D HA -0.175 4.464 4.640 -0.002 0.000 0.197 206 D C 2.531 178.739 176.300 -0.154 0.000 0.984 206 D CA 1.907 55.763 54.000 -0.240 0.000 0.826 206 D CB -0.504 40.100 40.800 -0.326 0.000 0.973 206 D HN 0.416 nan 8.370 nan 0.000 0.460 207 V N 0.608 120.397 119.914 -0.207 0.000 2.490 207 V HA -0.190 3.929 4.120 -0.002 0.000 0.250 207 V C 2.160 178.243 176.094 -0.019 0.000 1.061 207 V CA 1.176 63.406 62.300 -0.117 0.000 1.064 207 V CB -0.530 31.194 31.823 -0.165 0.000 0.670 207 V HN 0.126 nan 8.190 nan 0.000 0.461 208 I N -0.177 120.382 120.570 -0.018 0.000 2.286 208 I HA -0.219 3.949 4.170 -0.002 0.000 0.248 208 I C 2.647 178.815 176.117 0.085 0.000 1.115 208 I CA 2.002 63.349 61.300 0.079 0.000 1.392 208 I CB -0.440 37.625 38.000 0.109 0.000 1.065 208 I HN 0.298 nan 8.210 nan 0.000 0.418 209 K N 0.856 121.285 120.400 0.049 0.000 1.991 209 K HA -0.166 4.152 4.320 -0.002 0.000 0.212 209 K C 2.132 178.752 176.600 0.034 0.000 1.049 209 K CA 1.856 58.173 56.287 0.049 0.000 0.932 209 K CB -0.252 32.270 32.500 0.037 0.000 0.717 209 K HN 0.127 nan 8.250 nan 0.000 0.441 210 M N 0.026 119.638 119.600 0.020 0.000 2.082 210 M HA -0.237 4.242 4.480 -0.002 0.000 0.258 210 M C 2.013 178.343 176.300 0.049 0.000 1.069 210 M CA 1.638 56.952 55.300 0.024 0.000 1.102 210 M CB -0.388 32.220 32.600 0.013 0.000 1.336 210 M HN 0.138 nan 8.290 nan 0.000 0.404 211 L N -0.596 120.671 121.223 0.073 0.000 2.017 211 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 211 L C 2.798 179.729 176.870 0.101 0.000 1.073 211 L CA 1.366 56.265 54.840 0.098 0.000 0.745 211 L CB -0.928 41.209 42.059 0.130 0.000 0.894 211 L HN 0.318 nan 8.230 nan 0.000 0.432 212 A N -0.283 122.600 122.820 0.106 0.000 1.877 212 A HA -0.210 4.108 4.320 -0.002 0.000 0.216 212 A C 2.186 179.792 177.584 0.036 0.000 1.186 212 A CA 1.689 53.791 52.037 0.110 0.000 0.620 212 A CB -0.421 18.656 19.000 0.128 0.000 0.822 212 A HN 0.444 nan 8.150 nan 0.000 0.443 213 E N -0.637 119.563 120.200 0.001 0.000 2.107 213 E HA -0.076 4.273 4.350 -0.002 0.000 0.191 213 E C 1.738 178.339 176.600 0.003 0.000 0.982 213 E CA 0.795 57.176 56.400 -0.031 0.000 0.809 213 E CB -0.009 29.672 29.700 -0.032 0.000 0.756 213 E HN 0.395 nan 8.360 nan 0.000 0.459 214 K N 0.559 120.975 120.400 0.027 0.000 2.400 214 K HA -0.009 4.309 4.320 -0.002 0.000 0.194 214 K C 0.314 176.945 176.600 0.052 0.000 1.033 214 K CA 0.067 56.377 56.287 0.038 0.000 1.021 214 K CB 0.117 32.642 32.500 0.042 0.000 0.808 214 K HN 0.002 nan 8.250 nan 0.000 0.505 215 N N 1.573 120.312 118.700 0.065 0.000 2.671 215 N HA -0.180 4.559 4.740 -0.002 0.000 0.261 215 N C -0.823 174.733 175.510 0.077 0.000 1.053 215 N CA 0.600 53.699 53.050 0.082 0.000 0.732 215 N CB -1.558 36.979 38.487 0.083 0.000 0.887 215 N HN 0.424 nan 8.380 nan 0.000 0.546 216 I N -2.849 117.770 120.570 0.080 0.000 2.892 216 I HA 0.573 4.742 4.170 -0.002 0.000 0.306 216 I C 1.056 177.225 176.117 0.087 0.000 1.078 216 I CA -0.486 60.861 61.300 0.079 0.000 1.032 216 I CB 1.979 40.026 38.000 0.079 0.000 1.229 216 I HN 0.074 nan 8.210 nan 0.000 0.435 217 S N 2.085 117.833 115.700 0.080 0.000 2.517 217 S HA 0.624 5.093 4.470 -0.002 0.000 0.214 217 S C 0.602 175.255 174.600 0.089 0.000 0.991 217 S CA 0.222 58.466 58.200 0.073 0.000 0.906 217 S CB 0.121 63.345 63.200 0.040 0.000 0.789 217 S HN 1.077 nan 8.310 nan 0.000 0.513 218 A N 0.515 123.409 122.820 0.124 0.000 2.594 218 A HA 0.719 5.038 4.320 -0.002 0.000 0.295 218 A C -1.368 176.335 177.584 0.198 0.000 1.071 218 A CA -0.653 51.487 52.037 0.172 0.000 0.685 218 A CB 1.621 20.760 19.000 0.232 0.000 1.285 218 A HN 0.270 nan 8.150 nan 0.000 0.405 219 V N 3.308 123.333 119.914 0.184 0.000 2.409 219 V HA 0.508 4.626 4.120 -0.002 0.000 0.291 219 V C -2.324 173.795 176.094 0.041 0.000 1.020 219 V CA -1.632 60.742 62.300 0.122 0.000 0.848 219 V CB 1.835 33.711 31.823 0.089 0.000 0.990 219 V HN 0.805 nan 8.190 nan 0.000 0.430 220 P HA 0.317 nan 4.420 nan 0.000 0.271 220 P C -0.779 176.386 177.300 -0.225 0.000 1.216 220 P CA 0.004 62.867 63.100 -0.395 0.000 0.771 220 P CB 1.027 32.313 31.700 -0.690 0.000 0.864 221 I N 3.333 123.776 120.570 -0.212 0.000 2.354 221 I HA 0.336 4.505 4.170 -0.002 0.000 0.292 221 I C 0.612 176.645 176.117 -0.140 0.000 0.989 221 I CA -0.857 60.362 61.300 -0.134 0.000 1.188 221 I CB 1.721 39.669 38.000 -0.087 0.000 1.342 221 I HN 0.164 nan 8.210 nan 0.000 0.457 222 V N 2.909 122.757 119.914 -0.110 0.000 3.001 222 V HA 0.678 4.797 4.120 -0.002 0.000 0.314 222 V C -0.463 175.591 176.094 -0.068 0.000 1.099 222 V CA -0.780 61.465 62.300 -0.092 0.000 0.989 222 V CB 1.829 33.601 31.823 -0.086 0.000 1.040 222 V HN 0.818 nan 8.190 nan 0.000 0.434 223 N N 1.612 120.279 118.700 -0.055 0.000 2.366 223 N HA 0.224 4.963 4.740 -0.002 0.000 0.277 223 N C 1.128 176.616 175.510 -0.038 0.000 1.275 223 N CA 0.043 53.066 53.050 -0.044 0.000 0.964 223 N CB 0.297 38.762 38.487 -0.036 0.000 1.167 223 N HN 0.994 nan 8.380 nan 0.000 0.568 224 S N -2.215 113.466 115.700 -0.031 0.000 2.555 224 S HA -0.037 4.432 4.470 -0.002 0.000 0.230 224 S C 0.614 175.202 174.600 -0.020 0.000 0.978 224 S CA 0.492 58.676 58.200 -0.026 0.000 0.934 224 S CB -0.592 62.594 63.200 -0.023 0.000 0.766 224 S HN 0.679 nan 8.310 nan 0.000 0.533 225 E N 0.399 120.587 120.200 -0.020 0.000 2.476 225 E HA 0.314 4.663 4.350 -0.002 0.000 0.196 225 E C 1.148 177.740 176.600 -0.014 0.000 1.029 225 E CA 0.134 56.526 56.400 -0.014 0.000 0.896 225 E CB 0.207 29.900 29.700 -0.012 0.000 1.012 225 E HN 0.655 nan 8.360 nan 0.000 0.475 226 G N 2.235 111.023 108.800 -0.022 0.000 2.176 226 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.253 226 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.253 226 G C 0.591 175.472 174.900 -0.030 0.000 0.979 226 G CA 0.648 45.733 45.100 -0.024 0.000 0.641 226 G HN 0.353 nan 8.290 nan 0.000 0.530 227 T N 0.566 115.102 114.554 -0.030 0.000 2.794 227 T HA 0.530 4.878 4.350 -0.002 0.000 0.296 227 T C 0.737 175.406 174.700 -0.051 0.000 0.949 227 T CA -0.627 61.455 62.100 -0.031 0.000 1.101 227 T CB 0.831 69.688 68.868 -0.019 0.000 0.905 227 T HN 0.583 nan 8.240 nan 0.000 0.516 228 L N 6.018 127.203 121.223 -0.063 0.000 2.513 228 L HA 0.165 4.504 4.340 -0.002 0.000 0.272 228 L C 0.560 177.382 176.870 -0.079 0.000 1.187 228 L CA 0.083 54.861 54.840 -0.103 0.000 0.895 228 L CB 0.332 42.326 42.059 -0.109 0.000 1.147 228 L HN 0.895 nan 8.230 nan 0.000 0.483 229 L N 4.400 125.568 121.223 -0.092 0.000 2.515 229 L HA 0.258 4.597 4.340 -0.002 0.000 0.202 229 L C 0.816 177.651 176.870 -0.059 0.000 1.056 229 L CA 0.081 54.884 54.840 -0.063 0.000 0.847 229 L CB 0.033 42.056 42.059 -0.060 0.000 1.131 229 L HN 0.642 nan 8.230 nan 0.000 0.484 230 N N -1.609 117.037 118.700 -0.089 0.000 3.526 230 N HA 0.445 5.184 4.740 -0.002 0.000 0.328 230 N C -1.813 173.631 175.510 -0.108 0.000 1.601 230 N CA -0.230 52.775 53.050 -0.074 0.000 0.834 230 N CB 2.477 40.913 38.487 -0.086 0.000 1.983 230 N HN -0.218 nan 8.380 nan 0.000 0.579 231 V N 0.943 120.818 119.914 -0.065 0.000 2.932 231 V HA 0.504 4.623 4.120 -0.002 0.000 0.307 231 V C -1.793 174.299 176.094 -0.004 0.000 1.147 231 V CA -0.551 61.747 62.300 -0.004 0.000 0.951 231 V CB 1.800 33.745 31.823 0.203 0.000 1.031 231 V HN 0.653 nan 8.190 nan 0.000 0.426 232 Y N 4.907 125.180 120.300 -0.046 0.000 2.356 232 Y HA 0.608 5.156 4.550 -0.002 0.000 0.334 232 Y C 0.293 176.204 175.900 0.019 0.000 0.958 232 Y CA -0.319 57.754 58.100 -0.045 0.000 1.196 232 Y CB 1.191 39.616 38.460 -0.058 0.000 1.137 232 Y HN 0.716 nan 8.280 nan 0.000 0.485 233 E N 1.874 121.869 120.200 -0.342 0.000 2.227 233 E HA 0.210 4.559 4.350 -0.002 0.000 0.268 233 E C 0.548 177.055 176.600 -0.156 0.000 0.990 233 E CA -0.109 56.221 56.400 -0.117 0.000 0.856 233 E CB 1.532 31.209 29.700 -0.038 0.000 1.159 233 E HN 0.666 nan 8.360 nan 0.000 0.401 234 S N 0.672 116.370 115.700 -0.004 0.000 2.423 234 S HA -0.171 4.298 4.470 -0.002 0.000 0.231 234 S C 2.005 176.592 174.600 -0.022 0.000 1.014 234 S CA 1.033 59.255 58.200 0.036 0.000 0.965 234 S CB -0.423 62.834 63.200 0.094 0.000 0.785 234 S HN 0.495 nan 8.310 nan 0.000 0.495 235 V N 1.767 121.646 119.914 -0.059 0.000 2.568 235 V HA -0.181 3.938 4.120 -0.002 0.000 0.253 235 V C 1.800 177.803 176.094 -0.152 0.000 1.072 235 V CA 2.484 64.730 62.300 -0.090 0.000 1.084 235 V CB -0.957 30.832 31.823 -0.055 0.000 0.676 235 V HN 0.390 nan 8.190 nan 0.000 0.469 236 D N 0.109 120.382 120.400 -0.212 0.000 2.264 236 D HA -0.080 4.559 4.640 -0.002 0.000 0.208 236 D C 2.151 178.377 176.300 -0.123 0.000 0.966 236 D CA 1.557 55.396 54.000 -0.268 0.000 0.864 236 D CB 0.153 40.406 40.800 -0.913 0.000 0.933 236 D HN 0.536 nan 8.370 nan 0.000 0.499 237 V N 1.094 120.970 119.914 -0.063 0.000 2.548 237 V HA -0.189 3.930 4.120 -0.002 0.000 0.249 237 V C 2.458 178.504 176.094 -0.080 0.000 1.055 237 V CA 0.928 63.255 62.300 0.045 0.000 1.065 237 V CB -0.371 31.527 31.823 0.126 0.000 0.681 237 V HN 0.176 nan 8.190 nan 0.000 0.462 238 M N -0.229 119.248 119.600 -0.206 0.000 2.149 238 M HA -0.237 4.242 4.480 -0.002 0.000 0.261 238 M C 2.125 178.257 176.300 -0.281 0.000 1.064 238 M CA 2.025 57.134 55.300 -0.319 0.000 1.102 238 M CB -0.304 32.060 32.600 -0.394 0.000 1.369 238 M HN 0.453 nan 8.290 nan 0.000 0.408 239 H N -0.930 118.094 119.070 -0.076 0.000 2.462 239 H HA -0.070 4.484 4.556 -0.002 0.000 0.292 239 H C 1.655 176.947 175.328 -0.060 0.000 1.049 239 H CA 0.927 56.937 56.048 -0.062 0.000 1.334 239 H CB 0.224 29.955 29.762 -0.052 0.000 1.404 239 H HN 0.255 nan 8.280 nan 0.000 0.544 240 L N 0.437 121.687 121.223 0.046 0.000 2.109 240 L HA -0.061 4.277 4.340 -0.002 0.000 0.207 240 L C 2.013 178.820 176.870 -0.105 0.000 1.086 240 L CA 1.376 56.223 54.840 0.011 0.000 0.760 240 L CB -0.201 41.900 42.059 0.070 0.000 0.910 240 L HN 0.446 nan 8.230 nan 0.000 0.437 241 I N -3.719 116.741 120.570 -0.184 0.000 4.070 241 I HA 0.011 4.180 4.170 -0.002 0.000 0.328 241 I C 1.996 177.920 176.117 -0.321 0.000 1.298 241 I CA 0.162 61.234 61.300 -0.380 0.000 1.173 241 I CB -0.474 37.267 38.000 -0.432 0.000 1.051 241 I HN 0.310 nan 8.210 nan 0.000 0.409 242 Q N 2.735 122.416 119.800 -0.200 0.000 2.234 242 Q HA -0.242 4.097 4.340 -0.002 0.000 0.206 242 Q C 1.055 176.994 176.000 -0.101 0.000 0.980 242 Q CA 2.413 58.134 55.803 -0.135 0.000 0.869 242 Q CB -0.843 27.849 28.738 -0.077 0.000 0.912 242 Q HN 0.726 nan 8.270 nan 0.000 0.436 243 D N -0.276 120.057 120.400 -0.111 0.000 2.317 243 D HA 0.105 4.744 4.640 -0.002 0.000 0.211 243 D C 1.138 177.381 176.300 -0.095 0.000 0.966 243 D CA 0.763 54.714 54.000 -0.082 0.000 0.876 243 D CB 0.000 40.759 40.800 -0.069 0.000 0.927 243 D HN 0.464 nan 8.370 nan 0.000 0.519 244 G N 0.305 108.997 108.800 -0.180 0.000 2.132 244 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.234 244 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.234 244 G C -0.372 174.432 174.900 -0.161 0.000 0.989 244 G CA 0.032 45.049 45.100 -0.140 0.000 0.676 244 G HN 0.437 nan 8.290 nan 0.000 0.522 245 D N -0.313 119.929 120.400 -0.262 0.000 2.485 245 D HA 0.521 5.160 4.640 -0.002 0.000 0.229 245 D C 0.951 177.148 176.300 -0.171 0.000 1.101 245 D CA -0.855 53.070 54.000 -0.125 0.000 0.906 245 D CB -0.020 40.741 40.800 -0.064 0.000 1.019 245 D HN 0.261 nan 8.370 nan 0.000 0.516 246 Y N 0.805 121.131 120.300 0.043 0.000 2.546 246 Y HA -0.061 4.488 4.550 -0.002 0.000 0.287 246 Y C 2.498 178.453 175.900 0.093 0.000 1.158 246 Y CA 0.549 58.688 58.100 0.065 0.000 1.307 246 Y CB 0.214 38.697 38.460 0.039 0.000 1.036 246 Y HN 0.365 nan 8.280 nan 0.000 0.532 247 S N -0.904 114.899 115.700 0.171 0.000 2.522 247 S HA -0.102 4.366 4.470 -0.002 0.000 0.227 247 S C 1.531 176.202 174.600 0.118 0.000 0.986 247 S CA 0.605 58.890 58.200 0.143 0.000 0.929 247 S CB -0.299 62.962 63.200 0.101 0.000 0.769 247 S HN 0.333 nan 8.310 nan 0.000 0.529 248 N N 2.006 120.754 118.700 0.079 0.000 2.443 248 N HA 0.088 4.827 4.740 -0.002 0.000 0.184 248 N C 1.315 176.881 175.510 0.093 0.000 1.037 248 N CA 0.758 53.844 53.050 0.060 0.000 0.896 248 N CB -0.606 37.892 38.487 0.019 0.000 0.959 248 N HN 0.486 nan 8.380 nan 0.000 0.442 249 L N 0.087 121.406 121.223 0.160 0.000 2.376 249 L HA -0.072 4.266 4.340 -0.002 0.000 0.219 249 L C 0.650 177.662 176.870 0.238 0.000 1.133 249 L CA 0.755 55.721 54.840 0.209 0.000 0.816 249 L CB -0.069 42.202 42.059 0.352 0.000 0.933 249 L HN -0.046 nan 8.230 nan 0.000 0.449 250 D N -0.271 120.274 120.400 0.242 0.000 2.339 250 D HA 0.158 4.797 4.640 -0.002 0.000 0.217 250 D C 0.799 177.158 176.300 0.099 0.000 1.050 250 D CA 0.220 54.376 54.000 0.260 0.000 0.856 250 D CB 0.194 41.146 40.800 0.253 0.000 0.922 250 D HN 0.183 nan 8.370 nan 0.000 0.518 251 L N 0.845 122.091 121.223 0.038 0.000 2.472 251 L HA 0.105 4.444 4.340 -0.002 0.000 0.260 251 L C 1.198 178.012 176.870 -0.094 0.000 1.209 251 L CA -0.368 54.462 54.840 -0.017 0.000 0.817 251 L CB 0.491 42.543 42.059 -0.012 0.000 1.106 251 L HN -0.042 nan 8.230 nan 0.000 0.479 252 S N 0.103 115.745 115.700 -0.096 0.000 2.603 252 S HA 0.162 4.630 4.470 -0.002 0.000 0.268 252 S C 1.098 175.602 174.600 -0.160 0.000 1.317 252 S CA -0.960 57.154 58.200 -0.143 0.000 1.012 252 S CB 1.483 64.620 63.200 -0.105 0.000 0.926 252 S HN 0.339 nan 8.310 nan 0.000 0.539 253 V N 2.816 122.600 119.914 -0.217 0.000 2.324 253 V HA -0.159 3.960 4.120 -0.002 0.000 0.250 253 V C 2.764 178.806 176.094 -0.087 0.000 1.060 253 V CA 2.493 64.663 62.300 -0.217 0.000 1.042 253 V CB -1.871 29.812 31.823 -0.233 0.000 0.650 253 V HN 1.075 nan 8.190 nan 0.000 0.450 254 G N -0.645 108.107 108.800 -0.079 0.000 2.459 254 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.217 254 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.217 254 G C 1.456 176.334 174.900 -0.037 0.000 1.183 254 G CA 1.015 46.084 45.100 -0.051 0.000 0.776 254 G HN 0.579 nan 8.290 nan 0.000 0.552 255 E N 0.479 120.656 120.200 -0.039 0.000 2.077 255 E HA -0.054 4.294 4.350 -0.002 0.000 0.193 255 E C 2.911 179.504 176.600 -0.011 0.000 0.989 255 E CA 0.830 57.215 56.400 -0.025 0.000 0.800 255 E CB -0.192 29.493 29.700 -0.025 0.000 0.746 255 E HN 0.423 nan 8.360 nan 0.000 0.452 256 A N 0.796 123.614 122.820 -0.002 0.000 1.930 256 A HA -0.131 4.187 4.320 -0.002 0.000 0.217 256 A C 2.032 179.652 177.584 0.060 0.000 1.175 256 A CA 0.872 52.938 52.037 0.048 0.000 0.627 256 A CB -0.257 18.798 19.000 0.091 0.000 0.815 256 A HN 0.108 nan 8.150 nan 0.000 0.443 257 L N -0.198 121.052 121.223 0.044 0.000 2.201 257 L HA -0.005 4.334 4.340 -0.002 0.000 0.212 257 L C 2.206 179.048 176.870 -0.047 0.000 1.105 257 L CA 1.138 55.973 54.840 -0.008 0.000 0.775 257 L CB -0.847 41.198 42.059 -0.025 0.000 0.913 257 L HN 0.372 nan 8.230 nan 0.000 0.440 258 L N -1.076 120.127 121.223 -0.032 0.000 2.362 258 L HA -0.190 4.149 4.340 -0.002 0.000 0.219 258 L C 1.907 178.752 176.870 -0.041 0.000 1.134 258 L CA 0.833 55.651 54.840 -0.036 0.000 0.807 258 L CB -0.395 41.647 42.059 -0.027 0.000 0.927 258 L HN 0.255 nan 8.230 nan 0.000 0.447 259 K N -0.050 120.327 120.400 -0.039 0.000 2.444 259 K HA 0.003 4.322 4.320 -0.002 0.000 0.193 259 K C 0.789 177.329 176.600 -0.100 0.000 1.024 259 K CA -0.172 56.085 56.287 -0.050 0.000 1.077 259 K CB 0.145 32.632 32.500 -0.023 0.000 0.833 259 K HN 0.098 nan 8.250 nan 0.000 0.517 260 R N 2.389 122.819 120.500 -0.118 0.000 2.442 260 R HA 0.067 4.405 4.340 -0.002 0.000 0.291 260 R C -2.404 173.792 176.300 -0.173 0.000 1.069 260 R CA -1.306 54.679 56.100 -0.191 0.000 1.022 260 R CB 0.373 30.555 30.300 -0.196 0.000 0.976 260 R HN -0.135 nan 8.270 nan 0.000 0.443 261 P HA 0.155 nan 4.420 nan 0.000 0.276 261 P C -1.010 176.261 177.300 -0.048 0.000 1.244 261 P CA -0.433 62.581 63.100 -0.143 0.000 0.801 261 P CB 1.218 32.805 31.700 -0.189 0.000 1.006 262 A N 1.495 124.306 122.820 -0.014 0.000 2.426 262 A HA -0.000 4.318 4.320 -0.002 0.000 0.247 262 A C 1.040 178.648 177.584 0.040 0.000 1.389 262 A CA 0.161 52.213 52.037 0.026 0.000 1.129 262 A CB -1.592 17.416 19.000 0.014 0.000 0.928 262 A HN 0.699 nan 8.150 nan 0.000 0.557 263 N N -0.608 118.124 118.700 0.055 0.000 2.160 263 N HA 0.024 4.762 4.740 -0.002 0.000 0.226 263 N C -0.140 175.438 175.510 0.113 0.000 1.256 263 N CA -0.446 52.642 53.050 0.062 0.000 0.890 263 N CB 0.159 38.677 38.487 0.051 0.000 1.116 263 N HN 0.287 nan 8.380 nan 0.000 0.517 264 F N 3.484 123.426 119.950 -0.014 0.000 2.646 264 F HA -0.079 4.447 4.527 -0.002 0.000 0.363 264 F C 1.217 177.026 175.800 0.015 0.000 1.143 264 F CA 0.445 58.445 58.000 0.000 0.000 1.356 264 F CB 0.755 39.742 39.000 -0.021 0.000 1.055 264 F HN 0.136 nan 8.300 nan 0.000 0.606 265 D N 2.156 122.029 120.400 -0.877 0.000 2.367 265 D HA 0.338 4.976 4.640 -0.002 0.000 0.207 265 D C 1.019 176.891 176.300 -0.714 0.000 1.034 265 D CA 0.803 54.467 54.000 -0.560 0.000 0.861 265 D CB 0.055 40.708 40.800 -0.244 0.000 0.943 265 D HN 0.833 nan 8.370 nan 0.000 0.515 266 G N -0.440 107.403 108.800 -1.595 0.000 2.423 266 G HA2 0.024 3.983 3.960 -0.002 0.000 0.684 266 G HA3 0.024 3.983 3.960 -0.002 0.000 0.684 266 G C -1.509 173.074 174.900 -0.529 0.000 1.309 266 G CA -0.500 44.073 45.100 -0.878 0.000 0.950 266 G HN 0.167 nan 8.290 nan 0.000 0.587 267 V N 1.826 121.589 119.914 -0.253 0.000 2.349 267 V HA 0.542 4.661 4.120 -0.002 0.000 0.284 267 V C -0.213 175.785 176.094 -0.159 0.000 1.014 267 V CA -0.756 61.560 62.300 0.027 0.000 0.826 267 V CB 1.043 32.995 31.823 0.215 0.000 1.009 267 V HN 0.790 nan 8.190 nan 0.000 0.431 268 H N 1.906 121.032 119.070 0.093 0.000 2.467 268 H HA 0.756 5.311 4.556 -0.002 0.000 0.331 268 H C 0.485 175.852 175.328 0.066 0.000 1.120 268 H CA -0.299 55.769 56.048 0.033 0.000 1.270 268 H CB 1.601 31.336 29.762 -0.044 0.000 1.466 268 H HN 0.730 nan 8.280 nan 0.000 0.504 269 T N -0.568 114.080 114.554 0.157 0.000 2.896 269 T HA 0.695 5.043 4.350 -0.002 0.000 0.297 269 T C -0.248 174.494 174.700 0.070 0.000 1.108 269 T CA -0.833 61.339 62.100 0.120 0.000 1.004 269 T CB 0.747 69.685 68.868 0.117 0.000 1.159 269 T HN 0.914 nan 8.240 nan 0.000 0.499 270 C N 0.302 119.631 119.300 0.049 0.000 3.318 270 C HA 0.904 5.363 4.460 -0.002 0.000 0.329 270 C C -0.586 174.437 174.990 0.055 0.000 1.449 270 C CA -1.313 57.730 59.018 0.041 0.000 1.397 270 C CB 0.818 28.570 27.740 0.019 0.000 1.810 270 C HN 1.190 nan 8.230 nan 0.000 0.449 271 R N 0.087 120.626 120.500 0.066 0.000 2.720 271 R HA 0.633 4.972 4.340 -0.002 0.000 0.272 271 R C 0.822 177.199 176.300 0.129 0.000 0.991 271 R CA -0.051 56.102 56.100 0.090 0.000 1.010 271 R CB 1.550 31.892 30.300 0.071 0.000 1.141 271 R HN 0.943 nan 8.270 nan 0.000 0.494 272 A N 0.460 123.394 122.820 0.191 0.000 2.259 272 A HA -0.102 4.217 4.320 -0.002 0.000 0.212 272 A C 1.407 179.069 177.584 0.129 0.000 1.178 272 A CA 1.536 53.734 52.037 0.268 0.000 0.734 272 A CB -0.576 18.599 19.000 0.292 0.000 0.774 272 A HN 0.833 nan 8.150 nan 0.000 0.481 273 T N -3.337 111.269 114.554 0.087 0.000 3.040 273 T HA 0.133 4.482 4.350 -0.002 0.000 0.250 273 T C 0.147 174.873 174.700 0.043 0.000 1.058 273 T CA -0.271 61.858 62.100 0.049 0.000 0.988 273 T CB 0.038 68.929 68.868 0.037 0.000 0.993 273 T HN 0.209 nan 8.240 nan 0.000 0.519 274 D N 2.720 123.151 120.400 0.052 0.000 2.363 274 D HA 0.262 4.901 4.640 -0.002 0.000 0.240 274 D C 0.706 177.024 176.300 0.029 0.000 1.236 274 D CA -0.070 53.952 54.000 0.038 0.000 0.927 274 D CB 0.831 41.651 40.800 0.035 0.000 1.150 274 D HN 0.380 nan 8.370 nan 0.000 0.458 275 R N 0.278 120.791 120.500 0.022 0.000 2.939 275 R HA 0.327 4.666 4.340 -0.002 0.000 0.254 275 R C 0.629 176.940 176.300 0.019 0.000 1.123 275 R CA -0.837 55.274 56.100 0.019 0.000 1.020 275 R CB 0.077 30.393 30.300 0.027 0.000 1.206 275 R HN 0.171 nan 8.270 nan 0.000 0.491 276 L N 1.916 123.160 121.223 0.034 0.000 2.275 276 L HA -0.143 4.196 4.340 -0.002 0.000 0.215 276 L C 2.063 179.046 176.870 0.189 0.000 1.119 276 L CA 1.808 56.694 54.840 0.076 0.000 0.790 276 L CB -1.400 40.750 42.059 0.152 0.000 0.919 276 L HN 0.805 nan 8.230 nan 0.000 0.443 277 D N -0.929 119.553 120.400 0.137 0.000 2.117 277 D HA -0.166 4.472 4.640 -0.002 0.000 0.197 277 D C 2.003 178.367 176.300 0.107 0.000 0.987 277 D CA 1.558 55.633 54.000 0.125 0.000 0.829 277 D CB -0.511 40.327 40.800 0.064 0.000 0.961 277 D HN 0.255 nan 8.370 nan 0.000 0.460 278 G N 0.602 109.442 108.800 0.066 0.000 2.408 278 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.215 278 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.215 278 G C 2.062 176.977 174.900 0.026 0.000 1.156 278 G CA 0.536 45.664 45.100 0.047 0.000 0.793 278 G HN 0.346 nan 8.290 nan 0.000 0.535 279 I N -0.362 120.201 120.570 -0.012 0.000 2.226 279 I HA -0.105 4.064 4.170 -0.002 0.000 0.245 279 I C 2.349 178.372 176.117 -0.157 0.000 1.100 279 I CA 0.948 62.181 61.300 -0.113 0.000 1.374 279 I CB -0.244 37.641 38.000 -0.191 0.000 1.057 279 I HN 0.089 nan 8.210 nan 0.000 0.413 280 F N 0.902 120.821 119.950 -0.052 0.000 2.293 280 F HA -0.216 4.310 4.527 -0.002 0.000 0.300 280 F C 2.169 177.904 175.800 -0.109 0.000 1.086 280 F CA 1.478 59.431 58.000 -0.080 0.000 1.375 280 F CB -0.191 38.760 39.000 -0.081 0.000 1.045 280 F HN 0.124 nan 8.300 nan 0.000 0.516 281 D N -0.012 120.443 120.400 0.092 0.000 2.149 281 D HA -0.131 4.507 4.640 -0.002 0.000 0.201 281 D C 2.167 178.469 176.300 0.002 0.000 0.972 281 D CA 1.189 55.200 54.000 0.018 0.000 0.835 281 D CB -0.023 40.824 40.800 0.078 0.000 0.966 281 D HN 0.150 nan 8.370 nan 0.000 0.476 282 A N -0.038 122.789 122.820 0.012 0.000 1.929 282 A HA -0.017 4.302 4.320 -0.002 0.000 0.216 282 A C 2.314 179.873 177.584 -0.041 0.000 1.176 282 A CA 0.773 52.814 52.037 0.005 0.000 0.628 282 A CB -0.657 18.325 19.000 -0.031 0.000 0.816 282 A HN 0.336 nan 8.150 nan 0.000 0.444 283 I N -0.329 120.202 120.570 -0.065 0.000 2.179 283 I HA -0.289 3.879 4.170 -0.002 0.000 0.242 283 I C 2.477 178.582 176.117 -0.018 0.000 1.088 283 I CA 1.885 63.179 61.300 -0.010 0.000 1.357 283 I CB -0.239 37.723 38.000 -0.064 0.000 1.051 283 I HN 0.357 nan 8.210 nan 0.000 0.409 284 K N 0.019 120.342 120.400 -0.127 0.000 2.127 284 K HA -0.255 4.063 4.320 -0.002 0.000 0.208 284 K C 1.863 178.293 176.600 -0.282 0.000 1.047 284 K CA 1.758 57.874 56.287 -0.286 0.000 0.927 284 K CB -0.026 32.182 32.500 -0.487 0.000 0.716 284 K HN 0.454 nan 8.250 nan 0.000 0.450 285 H N -1.636 117.453 119.070 0.032 0.000 2.885 285 H HA 0.209 4.764 4.556 -0.002 0.000 0.260 285 H C 0.251 175.595 175.328 0.026 0.000 0.985 285 H CA 0.641 56.704 56.048 0.026 0.000 1.210 285 H CB 0.846 30.617 29.762 0.014 0.000 1.466 285 H HN 0.214 nan 8.280 nan 0.000 0.493 286 S N -0.284 115.483 115.700 0.110 0.000 2.638 286 S HA 0.478 4.947 4.470 -0.002 0.000 0.274 286 S C -0.329 174.219 174.600 -0.086 0.000 1.157 286 S CA -1.087 57.130 58.200 0.028 0.000 0.826 286 S CB 2.730 65.949 63.200 0.032 0.000 1.139 286 S HN 0.077 nan 8.310 nan 0.000 0.474 287 R N 1.297 121.652 120.500 -0.242 0.000 3.235 287 R HA 0.469 4.808 4.340 -0.002 0.000 0.232 287 R C -1.060 174.800 176.300 -0.733 0.000 1.475 287 R CA -0.196 55.506 56.100 -0.664 0.000 1.405 287 R CB -0.226 29.761 30.300 -0.521 0.000 1.266 287 R HN 0.535 nan 8.270 nan 0.000 0.650 288 V N 3.114 122.581 119.914 -0.745 0.000 2.461 288 V HA 0.060 4.179 4.120 -0.002 0.000 0.275 288 V C 0.633 176.353 176.094 -0.624 0.000 1.047 288 V CA -0.063 61.781 62.300 -0.762 0.000 0.955 288 V CB 1.288 32.736 31.823 -0.624 0.000 0.988 288 V HN 0.769 nan 8.190 nan 0.000 0.471 289 H N 4.122 123.045 119.070 -0.244 0.000 2.827 289 H HA 0.354 4.909 4.556 -0.002 0.000 0.269 289 H C 0.640 175.887 175.328 -0.134 0.000 1.031 289 H CA -0.085 55.874 56.048 -0.147 0.000 1.202 289 H CB 0.445 30.142 29.762 -0.107 0.000 1.511 289 H HN 0.712 nan 8.280 nan 0.000 0.517 290 R N -0.744 119.686 120.500 -0.117 0.000 3.176 290 R HA 0.251 4.589 4.340 -0.002 0.000 0.284 290 R C -2.436 173.679 176.300 -0.309 0.000 0.985 290 R CA -0.908 55.049 56.100 -0.239 0.000 0.853 290 R CB 0.538 30.636 30.300 -0.336 0.000 1.309 290 R HN -0.097 nan 8.270 nan 0.000 0.528 291 L N 1.500 122.497 121.223 -0.375 0.000 2.381 291 L HA 0.521 4.860 4.340 -0.002 0.000 0.274 291 L C -0.984 175.636 176.870 -0.416 0.000 0.988 291 L CA -0.339 54.328 54.840 -0.288 0.000 0.824 291 L CB 1.714 43.681 42.059 -0.154 0.000 1.263 291 L HN 0.491 nan 8.230 nan 0.000 0.410 292 F N 2.736 122.671 119.950 -0.025 0.000 2.413 292 F HA 0.323 4.849 4.527 -0.002 0.000 0.359 292 F C 0.432 176.183 175.800 -0.082 0.000 1.122 292 F CA -0.820 57.141 58.000 -0.065 0.000 1.160 292 F CB 0.786 39.767 39.000 -0.032 0.000 1.146 292 F HN 0.080 nan 8.300 nan 0.000 0.514 293 V N 5.433 125.334 119.914 -0.021 0.000 2.479 293 V HA 0.276 4.395 4.120 -0.002 0.000 0.281 293 V C 0.158 176.264 176.094 0.020 0.000 1.031 293 V CA -0.419 61.849 62.300 -0.053 0.000 1.038 293 V CB 0.307 31.977 31.823 -0.255 0.000 0.981 293 V HN 0.588 nan 8.190 nan 0.000 0.478 294 V N 1.560 121.509 119.914 0.060 0.000 3.102 294 V HA 0.818 4.937 4.120 -0.002 0.000 0.312 294 V C -0.395 175.742 176.094 0.072 0.000 1.135 294 V CA -1.007 61.331 62.300 0.062 0.000 1.022 294 V CB 2.150 34.005 31.823 0.054 0.000 1.056 294 V HN 0.764 nan 8.190 nan 0.000 0.436 295 D N 0.834 121.273 120.400 0.065 0.000 2.478 295 D HA 0.245 4.884 4.640 -0.002 0.000 0.274 295 D C 0.843 177.170 176.300 0.045 0.000 1.234 295 D CA 0.005 54.042 54.000 0.061 0.000 1.069 295 D CB 0.409 41.243 40.800 0.058 0.000 1.113 295 D HN 0.576 nan 8.370 nan 0.000 0.571 296 E N -0.667 119.557 120.200 0.039 0.000 2.130 296 E HA -0.165 4.184 4.350 -0.002 0.000 0.196 296 E C 0.945 177.559 176.600 0.024 0.000 0.998 296 E CA 1.346 57.764 56.400 0.030 0.000 0.806 296 E CB -0.412 29.303 29.700 0.026 0.000 0.738 296 E HN 0.383 nan 8.360 nan 0.000 0.459 297 N N 0.119 118.833 118.700 0.023 0.000 2.268 297 N HA 0.133 4.872 4.740 -0.002 0.000 0.204 297 N C 0.243 175.761 175.510 0.013 0.000 1.124 297 N CA 0.077 53.136 53.050 0.016 0.000 0.838 297 N CB 0.688 39.184 38.487 0.014 0.000 0.994 297 N HN 0.087 nan 8.380 nan 0.000 0.489 298 L N -0.558 120.676 121.223 0.018 0.000 4.496 298 L HA -0.254 4.085 4.340 -0.002 0.000 0.419 298 L C -0.148 176.726 176.870 0.006 0.000 1.139 298 L CA 0.763 55.612 54.840 0.014 0.000 0.975 298 L CB -0.841 41.221 42.059 0.005 0.000 2.099 298 L HN 0.148 nan 8.230 nan 0.000 0.818 299 K N 1.129 121.537 120.400 0.013 0.000 2.349 299 K HA 0.245 4.564 4.320 -0.002 0.000 0.288 299 K C 0.066 176.677 176.600 0.018 0.000 1.058 299 K CA -0.610 55.683 56.287 0.010 0.000 0.953 299 K CB 1.067 33.578 32.500 0.018 0.000 0.997 299 K HN 0.050 nan 8.250 nan 0.000 0.477 300 L N 3.820 125.043 121.223 -0.001 0.000 2.462 300 L HA -0.030 4.309 4.340 -0.002 0.000 0.272 300 L C 0.531 177.415 176.870 0.024 0.000 1.166 300 L CA 1.205 56.045 54.840 -0.000 0.000 0.880 300 L CB 0.324 42.355 42.059 -0.046 0.000 1.142 300 L HN 0.712 nan 8.230 nan 0.000 0.473 301 E N 2.998 123.216 120.200 0.031 0.000 2.508 301 E HA 0.377 4.726 4.350 -0.002 0.000 0.217 301 E C 0.224 176.810 176.600 -0.023 0.000 0.896 301 E CA 0.214 56.664 56.400 0.083 0.000 1.118 301 E CB 0.990 30.802 29.700 0.187 0.000 1.133 301 E HN 0.820 nan 8.360 nan 0.000 0.526 302 G N 0.589 109.258 108.800 -0.219 0.000 2.451 302 G HA2 0.511 4.470 3.960 -0.002 0.000 0.292 302 G HA3 0.511 4.470 3.960 -0.002 0.000 0.292 302 G C -1.928 172.751 174.900 -0.368 0.000 1.427 302 G CA -0.841 43.926 45.100 -0.556 0.000 0.792 302 G HN -0.040 nan 8.290 nan 0.000 0.498 303 I N -0.121 120.200 120.570 -0.416 0.000 2.509 303 I HA 0.562 4.730 4.170 -0.002 0.000 0.293 303 I C -0.840 175.072 176.117 -0.342 0.000 1.020 303 I CA -0.748 60.395 61.300 -0.263 0.000 1.088 303 I CB 2.133 40.073 38.000 -0.100 0.000 1.267 303 I HN 0.377 nan 8.210 nan 0.000 0.430 304 L N 6.573 127.614 121.223 -0.303 0.000 2.345 304 L HA 0.602 4.941 4.340 -0.002 0.000 0.274 304 L C 0.100 176.848 176.870 -0.203 0.000 0.999 304 L CA 0.087 54.797 54.840 -0.216 0.000 0.849 304 L CB 1.012 42.961 42.059 -0.183 0.000 1.220 304 L HN 0.730 nan 8.230 nan 0.000 0.422 305 S N 3.904 119.523 115.700 -0.136 0.000 2.713 305 S HA 0.451 4.920 4.470 -0.002 0.000 0.283 305 S C 1.270 175.833 174.600 -0.061 0.000 1.161 305 S CA -0.849 57.288 58.200 -0.106 0.000 0.999 305 S CB 0.978 64.142 63.200 -0.060 0.000 1.039 305 S HN 0.619 nan 8.310 nan 0.000 0.548 306 L N 0.522 121.728 121.223 -0.030 0.000 2.127 306 L HA -0.101 4.238 4.340 -0.002 0.000 0.211 306 L C 2.935 179.825 176.870 0.033 0.000 1.089 306 L CA 1.669 56.509 54.840 0.001 0.000 0.757 306 L CB -1.072 41.024 42.059 0.062 0.000 0.899 306 L HN 0.934 nan 8.230 nan 0.000 0.434 307 A N -0.372 122.477 122.820 0.048 0.000 1.930 307 A HA -0.164 4.155 4.320 -0.002 0.000 0.215 307 A C 1.871 179.511 177.584 0.094 0.000 1.176 307 A CA 1.325 53.408 52.037 0.077 0.000 0.632 307 A CB -0.319 18.728 19.000 0.078 0.000 0.819 307 A HN 0.322 nan 8.150 nan 0.000 0.445 308 D N 0.599 121.040 120.400 0.068 0.000 2.106 308 D HA -0.183 4.456 4.640 -0.002 0.000 0.191 308 D C 1.847 178.219 176.300 0.120 0.000 0.997 308 D CA 1.469 55.523 54.000 0.090 0.000 0.834 308 D CB -0.397 40.427 40.800 0.040 0.000 0.956 308 D HN 0.333 nan 8.370 nan 0.000 0.448 309 I N 1.057 121.658 120.570 0.052 0.000 2.099 309 I HA -0.210 3.959 4.170 -0.002 0.000 0.239 309 I C 2.742 178.953 176.117 0.156 0.000 1.066 309 I CA 0.675 62.007 61.300 0.054 0.000 1.324 309 I CB -1.427 36.502 38.000 -0.117 0.000 1.037 309 I HN 0.064 nan 8.210 nan 0.000 0.401 310 L N 0.487 121.786 121.223 0.126 0.000 2.012 310 L HA -0.275 4.063 4.340 -0.002 0.000 0.210 310 L C 2.334 179.304 176.870 0.167 0.000 1.073 310 L CA 1.582 56.508 54.840 0.144 0.000 0.748 310 L CB -0.458 41.667 42.059 0.109 0.000 0.891 310 L HN 0.342 nan 8.230 nan 0.000 0.431 311 N N -1.081 117.745 118.700 0.210 0.000 2.244 311 N HA -0.230 4.509 4.740 -0.002 0.000 0.183 311 N C 1.596 177.311 175.510 0.342 0.000 1.016 311 N CA 1.102 54.344 53.050 0.321 0.000 0.866 311 N CB -0.424 38.257 38.487 0.323 0.000 0.980 311 N HN 0.375 nan 8.380 nan 0.000 0.430 312 Y N 1.586 121.994 120.300 0.180 0.000 2.114 312 Y HA -0.090 4.459 4.550 -0.002 0.000 0.284 312 Y C 2.095 178.086 175.900 0.152 0.000 1.143 312 Y CA 1.299 59.495 58.100 0.160 0.000 1.135 312 Y CB -0.063 38.471 38.460 0.123 0.000 0.980 312 Y HN -0.071 nan 8.280 nan 0.000 0.499 313 I N 0.849 121.579 120.570 0.267 0.000 2.394 313 I HA -0.234 3.934 4.170 -0.002 0.000 0.251 313 I C 2.270 178.417 176.117 0.051 0.000 1.136 313 I CA 1.678 63.089 61.300 0.184 0.000 1.425 313 I CB -1.278 36.869 38.000 0.244 0.000 1.079 313 I HN 0.495 nan 8.210 nan 0.000 0.425 314 I N -3.331 117.242 120.570 0.004 0.000 3.645 314 I HA 0.031 4.200 4.170 -0.002 0.000 0.300 314 I C 0.423 176.368 176.117 -0.286 0.000 1.260 314 I CA 0.047 61.257 61.300 -0.149 0.000 1.365 314 I CB -0.193 37.674 38.000 -0.222 0.000 1.077 314 I HN -0.182 nan 8.210 nan 0.000 0.439 315 Y N 2.511 122.782 120.300 -0.048 0.000 2.323 315 Y HA 0.379 4.928 4.550 -0.002 0.000 0.331 315 Y C 0.042 175.882 175.900 -0.099 0.000 1.092 315 Y CA -0.724 57.337 58.100 -0.065 0.000 1.150 315 Y CB 0.748 39.172 38.460 -0.060 0.000 1.200 315 Y HN 0.013 nan 8.280 nan 0.000 0.472 316 D N 2.272 122.732 120.400 0.100 0.000 2.308 316 D HA 0.140 4.778 4.640 -0.002 0.000 0.251 316 D C 0.058 176.375 176.300 0.028 0.000 1.127 316 D CA -0.234 53.785 54.000 0.032 0.000 0.876 316 D CB 1.051 41.866 40.800 0.025 0.000 1.176 316 D HN 0.627 nan 8.370 nan 0.000 0.446 317 K N 1.437 121.827 120.400 -0.017 0.000 2.079 317 K HA 0.500 4.819 4.320 -0.002 0.000 0.255 317 K C 0.450 177.049 176.600 -0.002 0.000 1.114 317 K CA 0.179 56.456 56.287 -0.016 0.000 1.056 317 K CB -0.691 31.794 32.500 -0.026 0.000 1.176 317 K HN 0.776 nan 8.250 nan 0.000 0.353 329 N N 1.594 120.251 118.700 -0.072 0.000 2.517 329 N HA 0.309 5.048 4.740 -0.002 0.000 0.285 329 N C -1.333 173.914 175.510 -0.437 0.000 1.528 329 N CA -0.045 52.870 53.050 -0.226 0.000 0.892 329 N CB 0.263 38.572 38.487 -0.297 0.000 1.356 329 N HN 0.222 nan 8.380 nan 0.000 0.495 330 F N 0.206 120.188 119.950 0.054 0.000 2.576 330 F HA 0.332 4.858 4.527 -0.002 0.000 0.313 330 F C 0.720 176.553 175.800 0.056 0.000 1.078 330 F CA -0.985 57.049 58.000 0.057 0.000 0.921 330 F CB 2.178 41.202 39.000 0.040 0.000 1.232 330 F HN -0.196 nan 8.300 nan 0.000 0.459 331 E N 1.353 121.731 120.200 0.296 0.000 2.338 331 E HA 0.296 4.645 4.350 -0.002 0.000 0.272 331 E C -0.532 176.160 176.600 0.153 0.000 1.029 331 E CA -0.334 56.178 56.400 0.187 0.000 0.872 331 E CB 1.046 30.848 29.700 0.169 0.000 1.015 331 E HN 0.661 nan 8.360 nan 0.000 0.417 332 S N 2.380 118.149 115.700 0.116 0.000 2.707 332 S HA 0.564 5.033 4.470 -0.002 0.000 0.276 332 S C 0.022 174.669 174.600 0.079 0.000 1.179 332 S CA -0.635 57.618 58.200 0.088 0.000 0.992 332 S CB 1.363 64.613 63.200 0.082 0.000 1.030 332 S HN 0.653 nan 8.310 nan 0.000 0.554 333 A N 0.578 123.439 122.820 0.068 0.000 2.583 333 A HA 0.384 4.703 4.320 -0.002 0.000 0.249 333 A C 0.199 177.823 177.584 0.066 0.000 1.035 333 A CA -0.127 51.950 52.037 0.067 0.000 0.777 333 A CB -0.783 18.259 19.000 0.070 0.000 0.942 333 A HN 0.803 nan 8.150 nan 0.000 0.516 334 V N 0.000 119.952 119.914 0.064 0.000 2.409 334 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 334 V CA 0.000 62.329 62.300 0.049 0.000 1.235 334 V CB 0.000 31.858 31.823 0.058 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556