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 2ba0_1_I DATA FIRST_RESID 3 DATA SEQUENCE EDILVDIKRD YVLSKLRDNE RIDGRGFDEF RKVEIIPNVI EKAEGSALVK DATA SEQUENCE LGDTQVVVGV KMQPGEPYPD TPDRGVIIVN AELVPLASPT FEPXXPDENS DATA SEQUENCE IELARVVDRG IRESEAVDLS KLVIEEGEKV WIVFVDIHAL DDDGNLLDAS DATA SEQUENCE ALAAIAALMN TKVPAERFDL GEDYLLPVRD LPVSVTSLIV GNKYLVDPSR DATA SEQUENCE EEMSVGDTTL TITTDKDDNV VAMQKSGGYL LDEKLFDELL DVSINCARKL DATA SEQUENCE REKFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.597 176.600 -0.005 0.000 1.382 3 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 3 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 4 D N 1.022 121.421 120.400 -0.002 0.000 2.248 4 D HA -0.228 4.412 4.640 0.000 0.000 0.189 4 D C 1.588 177.889 176.300 0.003 0.000 1.011 4 D CA 1.853 55.854 54.000 0.002 0.000 0.868 4 D CB 0.167 40.969 40.800 0.003 0.000 0.931 4 D HN 0.262 nan 8.370 nan 0.000 0.449 5 I N 0.802 121.373 120.570 0.001 0.000 2.400 5 I HA -0.169 4.001 4.170 0.000 0.000 0.248 5 I C 2.379 178.497 176.117 0.002 0.000 1.109 5 I CA 0.265 61.566 61.300 0.002 0.000 1.425 5 I CB -1.022 36.978 38.000 0.000 0.000 1.094 5 I HN 0.140 nan 8.210 nan 0.000 0.425 6 L N 0.369 121.591 121.223 -0.002 0.000 2.127 6 L HA -0.151 4.189 4.340 0.000 0.000 0.211 6 L C 2.534 179.404 176.870 0.001 0.000 1.089 6 L CA 1.389 56.227 54.840 -0.005 0.000 0.757 6 L CB -1.604 40.449 42.059 -0.010 0.000 0.899 6 L HN 0.110 nan 8.230 nan 0.000 0.434 7 V N -0.766 119.150 119.914 0.003 0.000 2.878 7 V HA -0.097 4.023 4.120 0.000 0.000 0.250 7 V C 2.028 178.132 176.094 0.016 0.000 1.075 7 V CA 0.838 63.143 62.300 0.008 0.000 1.096 7 V CB -0.152 31.672 31.823 0.003 0.000 0.724 7 V HN 0.263 nan 8.190 nan 0.000 0.467 8 D N 0.280 120.688 120.400 0.014 0.000 2.149 8 D HA -0.030 4.610 4.640 0.000 0.000 0.201 8 D C 2.079 178.395 176.300 0.026 0.000 0.972 8 D CA 1.051 55.061 54.000 0.018 0.000 0.835 8 D CB 0.002 40.809 40.800 0.013 0.000 0.966 8 D HN 0.330 nan 8.370 nan 0.000 0.476 9 I N 0.507 121.090 120.570 0.021 0.000 2.113 9 I HA -0.286 3.884 4.170 0.000 0.000 0.238 9 I C 2.279 178.428 176.117 0.054 0.000 1.070 9 I CA 1.088 62.401 61.300 0.022 0.000 1.332 9 I CB -0.110 37.889 38.000 -0.000 0.000 1.044 9 I HN -0.079 nan 8.210 nan 0.000 0.402 10 K N 1.145 121.579 120.400 0.056 0.000 2.147 10 K HA -0.177 4.143 4.320 0.000 0.000 0.205 10 K C 2.197 178.873 176.600 0.126 0.000 1.049 10 K CA 1.359 57.713 56.287 0.113 0.000 0.936 10 K CB -0.265 32.280 32.500 0.076 0.000 0.722 10 K HN 0.065 nan 8.250 nan 0.000 0.446 11 R N 0.377 120.918 120.500 0.069 0.000 2.073 11 R HA -0.130 4.210 4.340 0.000 0.000 0.234 11 R C 1.366 177.698 176.300 0.054 0.000 1.134 11 R CA 1.999 58.127 56.100 0.046 0.000 0.952 11 R CB -0.306 30.011 30.300 0.028 0.000 0.850 11 R HN 0.320 nan 8.270 nan 0.000 0.433 12 D N -0.634 119.806 120.400 0.067 0.000 2.178 12 D HA -0.212 4.428 4.640 0.000 0.000 0.201 12 D C 1.558 177.929 176.300 0.118 0.000 0.980 12 D CA 1.091 55.133 54.000 0.070 0.000 0.842 12 D CB -0.176 40.660 40.800 0.060 0.000 0.948 12 D HN 0.391 nan 8.370 nan 0.000 0.472 13 Y N 1.396 121.693 120.300 -0.006 0.000 2.133 13 Y HA -0.234 4.316 4.550 0.000 0.000 0.287 13 Y C 2.378 178.274 175.900 -0.006 0.000 1.134 13 Y CA 0.888 58.984 58.100 -0.007 0.000 1.133 13 Y CB -0.068 38.386 38.460 -0.010 0.000 0.987 13 Y HN -0.254 nan 8.280 nan 0.000 0.502 14 V N 1.033 120.893 119.914 -0.090 0.000 2.287 14 V HA -0.363 3.757 4.120 0.000 0.000 0.248 14 V C 2.383 178.404 176.094 -0.121 0.000 1.053 14 V CA 2.101 64.289 62.300 -0.186 0.000 1.027 14 V CB -0.775 31.000 31.823 -0.078 0.000 0.646 14 V HN 0.472 nan 8.190 nan 0.000 0.447 15 L N -0.039 121.155 121.223 -0.048 0.000 2.046 15 L HA -0.188 4.152 4.340 0.000 0.000 0.208 15 L C 2.758 179.610 176.870 -0.030 0.000 1.077 15 L CA 1.910 56.733 54.840 -0.028 0.000 0.747 15 L CB -0.649 41.406 42.059 -0.006 0.000 0.896 15 L HN 0.443 nan 8.230 nan 0.000 0.432 16 S N -0.358 115.330 115.700 -0.020 0.000 2.383 16 S HA -0.200 4.270 4.470 0.000 0.000 0.229 16 S C 2.009 176.586 174.600 -0.040 0.000 1.030 16 S CA 1.352 59.549 58.200 -0.005 0.000 1.002 16 S CB -0.039 63.191 63.200 0.051 0.000 0.829 16 S HN 0.284 nan 8.310 nan 0.000 0.467 17 K N 0.212 120.543 120.400 -0.116 0.000 2.314 17 K HA 0.138 4.458 4.320 0.000 0.000 0.198 17 K C 1.898 178.468 176.600 -0.051 0.000 1.045 17 K CA 0.265 56.475 56.287 -0.129 0.000 0.988 17 K CB -0.349 31.976 32.500 -0.292 0.000 0.783 17 K HN 0.372 nan 8.250 nan 0.000 0.484 18 L N 1.589 122.793 121.223 -0.032 0.000 2.109 18 L HA -0.037 4.303 4.340 0.000 0.000 0.207 18 L C 2.345 179.225 176.870 0.016 0.000 1.086 18 L CA 1.520 56.381 54.840 0.035 0.000 0.760 18 L CB -0.399 41.667 42.059 0.011 0.000 0.910 18 L HN -0.008 nan 8.230 nan 0.000 0.437 19 R N -0.546 119.950 120.500 -0.007 0.000 2.127 19 R HA -0.159 4.181 4.340 0.000 0.000 0.238 19 R C 0.779 177.078 176.300 -0.003 0.000 1.134 19 R CA 1.688 57.782 56.100 -0.011 0.000 0.975 19 R CB -0.104 30.191 30.300 -0.008 0.000 0.865 19 R HN 0.403 nan 8.270 nan 0.000 0.447 20 D N -0.501 119.902 120.400 0.006 0.000 2.328 20 D HA 0.020 4.660 4.640 0.000 0.000 0.221 20 D C -0.220 176.102 176.300 0.037 0.000 1.072 20 D CA 0.206 54.214 54.000 0.012 0.000 0.850 20 D CB -0.062 40.741 40.800 0.005 0.000 0.922 20 D HN 0.266 nan 8.370 nan 0.000 0.516 21 N N 0.725 119.468 118.700 0.072 0.000 2.780 21 N HA -0.175 4.565 4.740 0.000 0.000 0.248 21 N C -1.085 174.588 175.510 0.271 0.000 1.102 21 N CA 0.486 53.644 53.050 0.180 0.000 0.697 21 N CB -0.445 38.104 38.487 0.104 0.000 1.028 21 N HN 0.364 nan 8.380 nan 0.000 0.554 22 E N -0.059 120.223 120.200 0.137 0.000 2.367 22 E HA 0.454 4.804 4.350 0.000 0.000 0.273 22 E C -0.723 175.762 176.600 -0.191 0.000 0.903 22 E CA -0.786 55.566 56.400 -0.080 0.000 0.764 22 E CB 1.785 31.438 29.700 -0.080 0.000 1.252 22 E HN 0.125 nan 8.360 nan 0.000 0.446 23 R N 1.172 121.458 120.500 -0.357 0.000 2.536 23 R HA 0.349 4.689 4.340 0.000 0.000 0.279 23 R C 1.310 177.466 176.300 -0.240 0.000 1.001 23 R CA -0.400 55.508 56.100 -0.320 0.000 1.027 23 R CB 0.848 30.903 30.300 -0.409 0.000 1.096 23 R HN 0.664 nan 8.270 nan 0.000 0.502 24 I N -1.185 119.245 120.570 -0.234 0.000 3.083 24 I HA -0.088 4.082 4.170 0.000 0.000 0.273 24 I C 0.230 176.297 176.117 -0.085 0.000 1.297 24 I CA 1.147 62.323 61.300 -0.207 0.000 1.452 24 I CB -0.202 37.651 38.000 -0.244 0.000 1.078 24 I HN 0.533 nan 8.210 nan 0.000 0.484 25 D N 0.322 120.662 120.400 -0.100 0.000 2.513 25 D HA 0.185 4.825 4.640 0.000 0.000 0.222 25 D C 1.463 177.714 176.300 -0.081 0.000 1.210 25 D CA 0.155 54.117 54.000 -0.064 0.000 0.825 25 D CB 0.149 40.916 40.800 -0.055 0.000 1.037 25 D HN 0.383 nan 8.370 nan 0.000 0.506 26 G N 0.891 109.622 108.800 -0.115 0.000 2.155 26 G HA2 -0.353 3.607 3.960 0.000 0.000 0.257 26 G HA3 -0.353 3.607 3.960 0.000 0.000 0.257 26 G C 0.339 175.152 174.900 -0.145 0.000 0.983 26 G CA 0.060 45.088 45.100 -0.119 0.000 0.676 26 G HN 0.446 nan 8.290 nan 0.000 0.528 27 R N 0.242 120.636 120.500 -0.177 0.000 2.615 27 R HA 0.472 4.812 4.340 0.000 0.000 0.270 27 R C 1.241 177.375 176.300 -0.277 0.000 1.081 27 R CA 0.302 56.295 56.100 -0.178 0.000 1.154 27 R CB 0.432 30.637 30.300 -0.159 0.000 1.063 27 R HN 0.269 nan 8.270 nan 0.000 0.519 28 G N 0.448 109.128 108.800 -0.200 0.000 2.507 28 G HA2 0.129 4.089 3.960 0.000 0.000 0.271 28 G HA3 0.129 4.089 3.960 0.000 0.000 0.271 28 G C 0.197 174.940 174.900 -0.261 0.000 1.189 28 G CA -0.583 44.386 45.100 -0.218 0.000 0.859 28 G HN 0.578 nan 8.290 nan 0.000 0.542 29 F N -0.174 119.727 119.950 -0.081 0.000 2.494 29 F HA -0.012 4.516 4.527 0.000 0.000 0.298 29 F C 1.867 177.656 175.800 -0.019 0.000 1.106 29 F CA 1.225 59.151 58.000 -0.124 0.000 1.452 29 F CB 0.338 39.164 39.000 -0.289 0.000 1.085 29 F HN 0.464 nan 8.300 nan 0.000 0.569 30 D N -0.590 119.907 120.400 0.163 0.000 2.535 30 D HA 0.024 4.664 4.640 0.000 0.000 0.229 30 D C -0.195 176.194 176.300 0.149 0.000 1.238 30 D CA -0.162 53.959 54.000 0.202 0.000 0.824 30 D CB -0.818 40.119 40.800 0.228 0.000 1.045 30 D HN 0.490 nan 8.370 nan 0.000 0.500 31 E N 0.079 120.322 120.200 0.073 0.000 2.171 31 E HA 0.415 4.765 4.350 0.000 0.000 0.271 31 E C -1.024 175.616 176.600 0.066 0.000 0.916 31 E CA -0.941 55.520 56.400 0.102 0.000 0.774 31 E CB 1.210 30.942 29.700 0.053 0.000 1.128 31 E HN -0.201 nan 8.360 nan 0.000 0.403 32 F N 2.037 121.998 119.950 0.018 0.000 2.410 32 F HA 0.302 4.829 4.527 0.000 0.000 0.334 32 F C 1.228 177.030 175.800 0.002 0.000 1.134 32 F CA -0.244 57.765 58.000 0.015 0.000 1.227 32 F CB 0.893 39.905 39.000 0.021 0.000 1.194 32 F HN 0.444 nan 8.300 nan 0.000 0.571 33 R N 0.851 121.432 120.500 0.136 0.000 2.652 33 R HA 0.199 4.539 4.340 0.000 0.000 0.272 33 R C -0.221 176.148 176.300 0.114 0.000 1.162 33 R CA -0.833 55.315 56.100 0.081 0.000 1.199 33 R CB 0.193 30.517 30.300 0.041 0.000 1.166 33 R HN 0.470 nan 8.270 nan 0.000 0.597 34 K N 0.623 121.061 120.400 0.063 0.000 2.436 34 K HA 0.070 4.390 4.320 0.000 0.000 0.275 34 K C -0.971 175.659 176.600 0.049 0.000 0.999 34 K CA 0.083 56.398 56.287 0.046 0.000 0.980 34 K CB 0.475 32.989 32.500 0.023 0.000 0.919 34 K HN 0.215 nan 8.250 nan 0.000 0.484 35 V N 3.775 123.703 119.914 0.024 0.000 2.604 35 V HA 0.311 4.431 4.120 0.000 0.000 0.305 35 V C -0.697 175.379 176.094 -0.030 0.000 1.043 35 V CA -0.693 61.609 62.300 0.004 0.000 0.888 35 V CB 1.602 33.410 31.823 -0.024 0.000 0.995 35 V HN 0.890 nan 8.190 nan 0.000 0.429 36 E N 3.774 123.957 120.200 -0.028 0.000 2.256 36 E HA 0.638 4.989 4.350 0.000 0.000 0.268 36 E C -1.655 174.914 176.600 -0.052 0.000 0.877 36 E CA -0.589 55.786 56.400 -0.041 0.000 0.757 36 E CB 1.964 31.652 29.700 -0.019 0.000 1.183 36 E HN 0.641 nan 8.360 nan 0.000 0.418 37 I N 6.064 126.584 120.570 -0.083 0.000 2.439 37 I HA 0.368 4.538 4.170 0.000 0.000 0.283 37 I C -0.686 175.396 176.117 -0.059 0.000 1.023 37 I CA -0.571 60.677 61.300 -0.087 0.000 1.100 37 I CB 1.319 39.206 38.000 -0.189 0.000 1.238 37 I HN 0.428 nan 8.210 nan 0.000 0.445 38 I N 8.691 129.245 120.570 -0.026 0.000 2.382 38 I HA 0.395 4.565 4.170 0.000 0.000 0.285 38 I C -2.330 173.786 176.117 -0.002 0.000 1.007 38 I CA -1.722 59.569 61.300 -0.015 0.000 1.142 38 I CB 1.834 39.828 38.000 -0.009 0.000 1.289 38 I HN 0.266 nan 8.210 nan 0.000 0.453 39 P HA 0.365 nan 4.420 nan 0.000 0.283 39 P C -0.791 176.513 177.300 0.006 0.000 1.271 39 P CA -0.483 62.624 63.100 0.011 0.000 0.841 39 P CB 1.074 32.785 31.700 0.019 0.000 1.122 40 N N -1.480 117.224 118.700 0.007 0.000 2.776 40 N HA -0.158 4.582 4.740 0.000 0.000 0.250 40 N C 0.758 176.268 175.510 -0.001 0.000 1.112 40 N CA 1.006 54.057 53.050 0.001 0.000 0.733 40 N CB -2.334 36.153 38.487 -0.001 0.000 1.097 40 N HN 0.299 nan 8.380 nan 0.000 0.558 41 V N -3.265 116.649 119.914 0.001 0.000 3.041 41 V HA 0.124 4.244 4.120 0.000 0.000 0.260 41 V C 0.831 176.922 176.094 -0.006 0.000 1.105 41 V CA 0.983 63.282 62.300 -0.002 0.000 1.125 41 V CB 0.020 31.843 31.823 0.000 0.000 0.730 41 V HN 0.285 nan 8.190 nan 0.000 0.479 42 I N 2.506 123.073 120.570 -0.005 0.000 2.555 42 I HA 0.282 4.452 4.170 0.000 0.000 0.275 42 I C 1.482 177.596 176.117 -0.006 0.000 1.082 42 I CA -0.278 61.017 61.300 -0.009 0.000 1.167 42 I CB 0.869 38.863 38.000 -0.010 0.000 1.312 42 I HN 0.441 nan 8.210 nan 0.000 0.493 43 E N 5.033 125.228 120.200 -0.007 0.000 2.160 43 E HA -0.198 4.152 4.350 0.000 0.000 0.195 43 E C 0.992 177.588 176.600 -0.006 0.000 0.991 43 E CA 1.160 57.556 56.400 -0.007 0.000 0.810 43 E CB 0.061 29.756 29.700 -0.008 0.000 0.742 43 E HN 0.475 nan 8.360 nan 0.000 0.466 44 K N 0.722 121.119 120.400 -0.006 0.000 2.439 44 K HA 0.105 4.425 4.320 0.000 0.000 0.197 44 K C 0.798 177.401 176.600 0.006 0.000 1.041 44 K CA 0.443 56.729 56.287 -0.002 0.000 0.970 44 K CB 0.171 32.669 32.500 -0.004 0.000 0.773 44 K HN 0.166 nan 8.250 nan 0.000 0.479 45 A N 0.965 123.788 122.820 0.005 0.000 2.271 45 A HA 0.153 4.473 4.320 0.000 0.000 0.288 45 A C 0.539 178.128 177.584 0.008 0.000 1.094 45 A CA -0.362 51.683 52.037 0.014 0.000 0.828 45 A CB 0.610 19.618 19.000 0.013 0.000 1.091 45 A HN 0.006 nan 8.150 nan 0.000 0.493 46 E N -0.106 120.101 120.200 0.012 0.000 2.216 46 E HA 0.236 4.586 4.350 0.000 0.000 0.192 46 E C 0.797 177.377 176.600 -0.032 0.000 0.988 46 E CA 1.365 57.755 56.400 -0.017 0.000 0.834 46 E CB 0.183 29.866 29.700 -0.029 0.000 0.772 46 E HN 0.822 nan 8.360 nan 0.000 0.479 47 G N -0.936 107.856 108.800 -0.013 0.000 2.720 47 G HA2 0.553 4.513 3.960 0.000 0.000 0.295 47 G HA3 0.553 4.513 3.960 0.000 0.000 0.295 47 G C -1.169 173.736 174.900 0.008 0.000 1.437 47 G CA -0.173 44.921 45.100 -0.011 0.000 0.886 47 G HN 0.139 nan 8.290 nan 0.000 0.509 48 S N -1.202 114.506 115.700 0.013 0.000 2.578 48 S HA 0.933 5.403 4.470 0.000 0.000 0.272 48 S C -0.874 173.742 174.600 0.027 0.000 1.145 48 S CA -0.093 58.119 58.200 0.021 0.000 0.835 48 S CB 1.477 64.684 63.200 0.013 0.000 1.104 48 S HN 2.571 nan 8.310 nan 0.000 0.458 49 A N 0.836 123.676 122.820 0.034 0.000 2.555 49 A HA 0.703 5.024 4.320 0.000 0.000 0.297 49 A C -1.730 175.876 177.584 0.038 0.000 1.060 49 A CA -0.611 51.449 52.037 0.038 0.000 0.710 49 A CB 1.380 20.415 19.000 0.058 0.000 1.282 49 A HN 1.695 nan 8.150 nan 0.000 0.399 50 L N 2.744 123.984 121.223 0.027 0.000 2.296 50 L HA 0.820 5.160 4.340 0.000 0.000 0.286 50 L C -1.108 175.777 176.870 0.025 0.000 1.023 50 L CA -0.336 54.521 54.840 0.029 0.000 0.812 50 L CB 1.589 43.660 42.059 0.019 0.000 1.223 50 L HN 0.501 nan 8.230 nan 0.000 0.421 51 V N 5.216 125.152 119.914 0.037 0.000 2.540 51 V HA 0.531 4.651 4.120 0.000 0.000 0.302 51 V C -0.468 175.649 176.094 0.038 0.000 1.035 51 V CA -0.794 61.525 62.300 0.031 0.000 0.873 51 V CB 1.996 33.846 31.823 0.045 0.000 0.992 51 V HN 0.714 nan 8.190 nan 0.000 0.428 52 K N 4.432 124.848 120.400 0.027 0.000 2.358 52 K HA 0.623 4.943 4.320 0.000 0.000 0.260 52 K C -1.414 175.211 176.600 0.043 0.000 0.956 52 K CA -0.773 55.535 56.287 0.034 0.000 0.834 52 K CB 2.178 34.691 32.500 0.022 0.000 1.102 52 K HN 0.368 nan 8.250 nan 0.000 0.431 53 L N 3.274 124.534 121.223 0.061 0.000 2.366 53 L HA 0.392 4.732 4.340 0.000 0.000 0.266 53 L C 0.424 177.332 176.870 0.064 0.000 1.010 53 L CA 0.710 55.601 54.840 0.085 0.000 0.879 53 L CB 0.489 42.620 42.059 0.121 0.000 1.228 53 L HN 0.936 nan 8.230 nan 0.000 0.439 54 G N 4.131 112.962 108.800 0.051 0.000 2.561 54 G HA2 -0.341 3.619 3.960 0.000 0.000 0.289 54 G HA3 -0.341 3.619 3.960 0.000 0.000 0.289 54 G C 0.366 175.283 174.900 0.028 0.000 1.169 54 G CA 0.453 45.573 45.100 0.032 0.000 0.980 54 G HN 0.519 nan 8.290 nan 0.000 0.550 55 D N 1.261 121.675 120.400 0.024 0.000 2.340 55 D HA 0.301 4.941 4.640 0.000 0.000 0.217 55 D C 0.976 177.295 176.300 0.031 0.000 1.081 55 D CA 0.778 54.792 54.000 0.022 0.000 0.842 55 D CB 0.234 41.043 40.800 0.015 0.000 0.934 55 D HN 0.353 nan 8.370 nan 0.000 0.511 56 T N 1.249 115.827 114.554 0.040 0.000 2.869 56 T HA 0.330 4.680 4.350 0.000 0.000 0.295 56 T C 0.145 174.880 174.700 0.058 0.000 0.987 56 T CA -0.201 61.931 62.100 0.053 0.000 1.109 56 T CB 1.257 70.163 68.868 0.063 0.000 0.932 56 T HN -0.046 nan 8.240 nan 0.000 0.518 57 Q N 1.643 121.482 119.800 0.065 0.000 2.372 57 Q HA 0.739 5.079 4.340 0.000 0.000 0.273 57 Q C -1.437 174.612 176.000 0.082 0.000 1.078 57 Q CA -0.917 54.926 55.803 0.065 0.000 0.806 57 Q CB 2.766 31.538 28.738 0.056 0.000 1.332 57 Q HN 0.387 nan 8.270 nan 0.000 0.435 58 V N 1.169 121.131 119.914 0.079 0.000 3.012 58 V HA 0.554 4.674 4.120 0.000 0.000 0.307 58 V C -0.940 175.204 176.094 0.083 0.000 1.166 58 V CA -0.856 61.499 62.300 0.092 0.000 0.974 58 V CB 2.367 34.242 31.823 0.087 0.000 1.040 58 V HN 0.563 nan 8.190 nan 0.000 0.428 59 V N 2.555 122.528 119.914 0.099 0.000 2.656 59 V HA 0.730 4.850 4.120 0.000 0.000 0.307 59 V C -0.590 175.558 176.094 0.090 0.000 1.051 59 V CA -0.749 61.597 62.300 0.077 0.000 0.893 59 V CB 1.835 33.688 31.823 0.050 0.000 0.999 59 V HN 0.580 nan 8.190 nan 0.000 0.426 60 V N 2.652 122.608 119.914 0.070 0.000 2.540 60 V HA 0.868 4.988 4.120 0.000 0.000 0.302 60 V C 0.565 176.692 176.094 0.055 0.000 1.035 60 V CA -0.190 62.152 62.300 0.071 0.000 0.873 60 V CB 1.957 33.821 31.823 0.067 0.000 0.992 60 V HN 1.074 nan 8.190 nan 0.000 0.428 61 G N 2.770 111.605 108.800 0.058 0.000 2.461 61 G HA2 0.633 4.593 3.960 0.000 0.000 0.323 61 G HA3 0.633 4.593 3.960 0.000 0.000 0.323 61 G C -1.360 173.576 174.900 0.060 0.000 1.229 61 G CA -0.521 44.606 45.100 0.046 0.000 0.941 61 G HN 0.531 nan 8.290 nan 0.000 0.477 62 V N 3.355 123.299 119.914 0.051 0.000 2.378 62 V HA 0.460 4.580 4.120 0.000 0.000 0.288 62 V C -0.634 175.504 176.094 0.074 0.000 1.016 62 V CA -0.931 61.406 62.300 0.062 0.000 0.840 62 V CB 1.523 33.360 31.823 0.023 0.000 0.994 62 V HN 0.555 nan 8.190 nan 0.000 0.431 63 K N 5.608 126.094 120.400 0.143 0.000 2.221 63 K HA 0.697 5.017 4.320 0.000 0.000 0.258 63 K C -0.841 175.902 176.600 0.238 0.000 0.944 63 K CA -0.452 55.940 56.287 0.175 0.000 0.823 63 K CB 2.393 34.996 32.500 0.173 0.000 1.113 63 K HN 0.555 nan 8.250 nan 0.000 0.431 64 M N 2.449 122.162 119.600 0.189 0.000 2.465 64 M HA 0.320 4.800 4.480 0.000 0.000 0.316 64 M C -0.667 175.827 176.300 0.322 0.000 1.121 64 M CA -0.632 54.771 55.300 0.172 0.000 0.934 64 M CB 2.490 35.040 32.600 -0.084 0.000 1.692 64 M HN 0.558 nan 8.290 nan 0.000 0.444 65 Q N 2.733 122.726 119.800 0.321 0.000 2.479 65 Q HA 0.574 4.914 4.340 0.000 0.000 0.276 65 Q C -3.170 172.717 176.000 -0.188 0.000 0.989 65 Q CA -1.732 54.071 55.803 -0.000 0.000 0.864 65 Q CB 2.601 31.363 28.738 0.041 0.000 1.444 65 Q HN 0.273 nan 8.270 nan 0.000 0.388 66 P HA 0.381 nan 4.420 nan 0.000 0.271 66 P C -0.365 176.724 177.300 -0.351 0.000 1.218 66 P CA 0.412 63.099 63.100 -0.688 0.000 0.780 66 P CB 1.209 32.382 31.700 -0.879 0.000 0.901 67 G N 1.282 109.913 108.800 -0.281 0.000 2.559 67 G HA2 0.379 4.339 3.960 0.000 0.000 0.291 67 G HA3 0.379 4.339 3.960 0.000 0.000 0.291 67 G C -1.362 173.438 174.900 -0.167 0.000 1.424 67 G CA -0.783 44.210 45.100 -0.177 0.000 0.786 67 G HN 0.549 nan 8.290 nan 0.000 0.485 68 E N 1.022 121.150 120.200 -0.120 0.000 2.313 68 E HA 0.425 4.775 4.350 0.000 0.000 0.276 68 E C -2.148 174.373 176.600 -0.133 0.000 1.031 68 E CA -1.363 54.974 56.400 -0.104 0.000 0.857 68 E CB 1.513 31.179 29.700 -0.057 0.000 1.040 68 E HN 0.307 nan 8.360 nan 0.000 0.408 69 P HA 0.007 nan 4.420 nan 0.000 0.277 69 P C -0.834 176.425 177.300 -0.069 0.000 1.271 69 P CA -0.396 62.597 63.100 -0.178 0.000 0.795 69 P CB 0.461 32.094 31.700 -0.110 0.000 1.101 70 Y N 0.592 120.877 120.300 -0.025 0.000 2.402 70 Y HA 0.040 4.590 4.550 0.000 0.000 0.333 70 Y C -0.437 175.453 175.900 -0.016 0.000 1.076 70 Y CA -1.805 56.284 58.100 -0.019 0.000 1.299 70 Y CB 0.313 38.763 38.460 -0.017 0.000 1.197 70 Y HN 0.382 nan 8.280 nan 0.000 0.517 71 P HA -0.294 nan 4.420 nan 0.000 0.218 71 P C 0.580 177.916 177.300 0.060 0.000 1.154 71 P CA 2.031 65.176 63.100 0.075 0.000 0.872 71 P CB 0.155 31.884 31.700 0.049 0.000 0.790 72 D N -0.998 119.442 120.400 0.066 0.000 2.363 72 D HA -0.032 4.608 4.640 0.000 0.000 0.226 72 D C -0.072 176.262 176.300 0.056 0.000 1.020 72 D CA 0.688 54.714 54.000 0.043 0.000 0.892 72 D CB -0.587 40.223 40.800 0.017 0.000 0.900 72 D HN 0.205 nan 8.370 nan 0.000 0.531 73 T N 0.822 115.425 114.554 0.082 0.000 3.686 73 T HA 0.164 4.514 4.350 0.000 0.000 0.248 73 T C -2.261 172.462 174.700 0.038 0.000 1.090 73 T CA -0.822 61.316 62.100 0.064 0.000 1.659 73 T CB 1.658 70.579 68.868 0.089 0.000 0.780 73 T HN -0.069 nan 8.240 nan 0.000 0.632 74 P HA 0.019 nan 4.420 nan 0.000 0.239 74 P C 0.180 177.476 177.300 -0.006 0.000 1.184 74 P CA 0.790 63.892 63.100 0.002 0.000 0.760 74 P CB 0.081 31.782 31.700 0.002 0.000 0.884 75 D N -1.531 118.870 120.400 0.001 0.000 2.501 75 D HA 0.168 4.808 4.640 0.000 0.000 0.224 75 D C 0.225 176.527 176.300 0.002 0.000 1.202 75 D CA -0.403 53.597 54.000 0.000 0.000 0.829 75 D CB 0.168 40.971 40.800 0.004 0.000 1.023 75 D HN -0.058 nan 8.370 nan 0.000 0.499 76 R N -0.182 120.316 120.500 -0.004 0.000 2.673 76 R HA 0.700 5.040 4.340 0.000 0.000 0.281 76 R C 0.390 176.669 176.300 -0.035 0.000 0.991 76 R CA -0.559 55.538 56.100 -0.006 0.000 0.896 76 R CB 1.931 32.235 30.300 0.007 0.000 1.201 76 R HN 0.056 nan 8.270 nan 0.000 0.457 77 G N 0.417 109.203 108.800 -0.022 0.000 2.651 77 G HA2 0.409 4.369 3.960 0.000 0.000 0.260 77 G HA3 0.409 4.369 3.960 0.000 0.000 0.260 77 G C -0.911 173.924 174.900 -0.108 0.000 1.216 77 G CA -0.317 44.758 45.100 -0.042 0.000 0.913 77 G HN 0.315 nan 8.290 nan 0.000 0.535 78 V N 0.463 120.277 119.914 -0.167 0.000 2.555 78 V HA 0.455 4.575 4.120 0.000 0.000 0.302 78 V C -0.138 175.838 176.094 -0.196 0.000 1.038 78 V CA -0.504 61.651 62.300 -0.241 0.000 0.887 78 V CB 1.687 33.247 31.823 -0.438 0.000 0.991 78 V HN 0.535 nan 8.190 nan 0.000 0.434 79 I N 5.614 126.106 120.570 -0.130 0.000 2.410 79 I HA 0.504 4.674 4.170 0.000 0.000 0.286 79 I C -0.935 175.145 176.117 -0.061 0.000 1.009 79 I CA -0.283 60.956 61.300 -0.103 0.000 1.111 79 I CB 1.714 39.685 38.000 -0.049 0.000 1.262 79 I HN 0.446 nan 8.210 nan 0.000 0.443 80 I N 7.019 127.540 120.570 -0.082 0.000 2.389 80 I HA 0.400 4.570 4.170 0.000 0.000 0.288 80 I C -0.461 175.708 176.117 0.087 0.000 0.999 80 I CA -0.849 60.465 61.300 0.024 0.000 1.129 80 I CB 2.009 40.044 38.000 0.059 0.000 1.288 80 I HN 0.137 nan 8.210 nan 0.000 0.444 81 V N 5.731 125.692 119.914 0.078 0.000 2.435 81 V HA 0.457 4.577 4.120 0.000 0.000 0.290 81 V C -0.356 175.785 176.094 0.077 0.000 1.030 81 V CA -0.512 61.835 62.300 0.077 0.000 0.881 81 V CB 1.671 33.523 31.823 0.050 0.000 0.983 81 V HN 0.740 nan 8.190 nan 0.000 0.445 82 N N 1.628 120.374 118.700 0.078 0.000 2.284 82 N HA 0.838 5.578 4.740 0.000 0.000 0.289 82 N C -1.070 174.458 175.510 0.031 0.000 1.179 82 N CA -0.349 52.733 53.050 0.053 0.000 0.774 82 N CB 2.230 40.755 38.487 0.064 0.000 1.548 82 N HN 0.914 nan 8.380 nan 0.000 0.473 83 A N 0.796 123.614 122.820 -0.003 0.000 2.401 83 A HA 0.698 5.018 4.320 0.000 0.000 0.310 83 A C -1.420 176.111 177.584 -0.088 0.000 1.075 83 A CA -0.564 51.451 52.037 -0.037 0.000 0.746 83 A CB 1.178 20.149 19.000 -0.049 0.000 1.277 83 A HN 0.487 nan 8.150 nan 0.000 0.425 84 E N 2.175 122.286 120.200 -0.149 0.000 2.331 84 E HA 0.292 4.642 4.350 0.000 0.000 0.243 84 E C -1.252 175.152 176.600 -0.326 0.000 0.925 84 E CA -0.479 55.774 56.400 -0.244 0.000 0.760 84 E CB 1.233 30.737 29.700 -0.326 0.000 1.254 84 E HN 0.388 nan 8.360 nan 0.000 0.419 85 L N 3.523 124.548 121.223 -0.331 0.000 2.583 85 L HA 0.074 4.414 4.340 0.000 0.000 0.239 85 L C 0.397 177.036 176.870 -0.385 0.000 1.347 85 L CA -0.410 54.139 54.840 -0.484 0.000 1.246 85 L CB -0.845 40.702 42.059 -0.852 0.000 1.496 85 L HN 0.235 nan 8.230 nan 0.000 0.413 86 V N 0.056 119.855 119.914 -0.192 0.000 3.209 86 V HA 0.071 4.191 4.120 0.000 0.000 0.305 86 V C -0.949 175.276 176.094 0.217 0.000 1.127 86 V CA -0.871 61.410 62.300 -0.032 0.000 1.235 86 V CB -0.401 31.384 31.823 -0.064 0.000 0.987 86 V HN 0.470 nan 8.190 nan 0.000 0.499 87 P HA 0.047 nan 4.420 nan 0.000 0.239 87 P C 0.183 177.566 177.300 0.137 0.000 1.184 87 P CA 0.222 63.454 63.100 0.219 0.000 0.760 87 P CB -0.391 31.385 31.700 0.127 0.000 0.884 88 L N -3.472 117.837 121.223 0.143 0.000 2.281 88 L HA 0.744 5.084 4.340 0.000 0.000 0.285 88 L C 0.654 177.575 176.870 0.085 0.000 1.074 88 L CA -0.456 54.441 54.840 0.094 0.000 0.817 88 L CB -0.041 42.079 42.059 0.102 0.000 1.168 88 L HN -0.026 nan 8.230 nan 0.000 0.434 89 A N 2.316 125.143 122.820 0.013 0.000 3.261 89 A HA 0.112 4.432 4.320 0.000 0.000 0.252 89 A C 0.486 177.981 177.584 -0.148 0.000 1.357 89 A CA 0.550 52.573 52.037 -0.024 0.000 0.797 89 A CB -1.992 17.028 19.000 0.034 0.000 1.031 89 A HN 1.812 nan 8.150 nan 0.000 0.561 90 S N -0.929 114.605 115.700 -0.277 0.000 2.586 90 S HA 0.387 4.857 4.470 0.000 0.000 0.187 90 S C -1.942 172.360 174.600 -0.496 0.000 0.635 90 S CA 0.209 58.043 58.200 -0.609 0.000 0.799 90 S CB 0.516 62.791 63.200 -1.541 0.000 1.394 90 S HN 0.509 nan 8.310 nan 0.000 0.467 91 P HA 0.017 nan 4.420 nan 0.000 0.236 91 P C 0.979 178.207 177.300 -0.121 0.000 1.172 91 P CA 0.658 63.676 63.100 -0.138 0.000 0.759 91 P CB -0.356 31.290 31.700 -0.090 0.000 0.843 92 T N -1.594 112.826 114.554 -0.224 0.000 3.051 92 T HA 0.083 4.433 4.350 0.000 0.000 0.255 92 T C 0.544 175.307 174.700 0.104 0.000 1.085 92 T CA 0.161 62.208 62.100 -0.088 0.000 1.109 92 T CB -0.292 68.510 68.868 -0.110 0.000 0.921 92 T HN -0.080 nan 8.240 nan 0.000 0.488 93 F N 2.922 122.872 119.950 0.001 0.000 2.443 93 F HA 0.494 5.021 4.527 0.000 0.000 0.353 93 F C 0.625 176.424 175.800 -0.002 0.000 1.101 93 F CA -1.925 56.073 58.000 -0.003 0.000 1.226 93 F CB 0.087 39.081 39.000 -0.009 0.000 1.140 93 F HN 0.038 nan 8.300 nan 0.000 0.557 94 E N 3.517 123.829 120.200 0.188 0.000 2.195 94 E HA 0.458 4.809 4.350 0.000 0.000 0.271 94 E C -2.063 174.576 176.600 0.065 0.000 0.923 94 E CA -1.681 54.779 56.400 0.099 0.000 0.790 94 E CB 0.970 30.711 29.700 0.069 0.000 1.155 94 E HN 0.364 nan 8.360 nan 0.000 0.402 99 D N 0.572 120.932 120.400 -0.066 0.000 2.354 99 D HA -0.045 4.595 4.640 0.000 0.000 0.238 99 D C 0.760 177.037 176.300 -0.039 0.000 1.250 99 D CA 0.082 54.050 54.000 -0.053 0.000 0.911 99 D CB 1.146 41.892 40.800 -0.091 0.000 1.163 99 D HN 0.556 nan 8.370 nan 0.000 0.456 100 E N 0.678 120.865 120.200 -0.021 0.000 2.347 100 E HA -0.132 4.218 4.350 0.000 0.000 0.196 100 E C 0.817 177.408 176.600 -0.015 0.000 1.008 100 E CA 0.506 56.899 56.400 -0.011 0.000 0.852 100 E CB 0.211 29.912 29.700 0.001 0.000 0.783 100 E HN 0.328 nan 8.360 nan 0.000 0.505 101 N N -0.219 118.462 118.700 -0.031 0.000 2.402 101 N HA -0.011 4.729 4.740 0.000 0.000 0.174 101 N C 1.765 177.235 175.510 -0.067 0.000 1.027 101 N CA 0.451 53.479 53.050 -0.037 0.000 0.891 101 N CB 0.089 38.554 38.487 -0.036 0.000 1.016 101 N HN -0.011 nan 8.380 nan 0.000 0.439 102 S N 1.653 117.291 115.700 -0.102 0.000 2.356 102 S HA 0.025 4.495 4.470 0.000 0.000 0.223 102 S C 2.107 176.673 174.600 -0.056 0.000 1.032 102 S CA 0.619 58.754 58.200 -0.110 0.000 1.005 102 S CB -0.116 63.007 63.200 -0.127 0.000 0.867 102 S HN 0.215 nan 8.310 nan 0.000 0.449 103 I N 1.211 121.757 120.570 -0.039 0.000 2.118 103 I HA -0.248 3.922 4.170 0.000 0.000 0.241 103 I C 2.650 178.762 176.117 -0.008 0.000 1.070 103 I CA 1.615 62.904 61.300 -0.017 0.000 1.327 103 I CB -0.411 37.582 38.000 -0.011 0.000 1.034 103 I HN 0.378 nan 8.210 nan 0.000 0.405 104 E N 0.954 121.150 120.200 -0.007 0.000 2.204 104 E HA -0.238 4.112 4.350 0.000 0.000 0.195 104 E C 2.292 178.897 176.600 0.007 0.000 0.990 104 E CA 0.764 57.167 56.400 0.004 0.000 0.821 104 E CB 0.044 29.750 29.700 0.010 0.000 0.750 104 E HN 0.471 nan 8.360 nan 0.000 0.477 105 L N -0.119 121.101 121.223 -0.005 0.000 2.044 105 L HA -0.061 4.279 4.340 0.000 0.000 0.205 105 L C 2.351 179.226 176.870 0.008 0.000 1.075 105 L CA 1.407 56.247 54.840 0.001 0.000 0.747 105 L CB -0.255 41.792 42.059 -0.021 0.000 0.903 105 L HN 0.159 nan 8.230 nan 0.000 0.435 106 A N -0.140 122.681 122.820 0.001 0.000 1.898 106 A HA -0.181 4.139 4.320 0.000 0.000 0.216 106 A C 2.332 179.928 177.584 0.019 0.000 1.181 106 A CA 1.333 53.378 52.037 0.013 0.000 0.620 106 A CB -0.520 18.487 19.000 0.012 0.000 0.819 106 A HN 0.425 nan 8.150 nan 0.000 0.442 107 R N -0.544 119.965 120.500 0.016 0.000 2.083 107 R HA -0.125 4.215 4.340 0.000 0.000 0.237 107 R C 2.098 178.410 176.300 0.021 0.000 1.137 107 R CA 1.708 57.819 56.100 0.018 0.000 0.951 107 R CB -0.689 29.619 30.300 0.014 0.000 0.851 107 R HN 0.406 nan 8.270 nan 0.000 0.434 108 V N 0.584 120.512 119.914 0.024 0.000 2.287 108 V HA -0.235 3.885 4.120 0.000 0.000 0.248 108 V C 2.451 178.563 176.094 0.029 0.000 1.053 108 V CA 1.697 64.015 62.300 0.029 0.000 1.027 108 V CB -0.442 31.403 31.823 0.037 0.000 0.646 108 V HN 0.134 nan 8.190 nan 0.000 0.447 109 V N 0.630 120.562 119.914 0.030 0.000 2.282 109 V HA -0.348 3.772 4.120 0.000 0.000 0.249 109 V C 2.466 178.573 176.094 0.022 0.000 1.057 109 V CA 2.513 64.830 62.300 0.029 0.000 1.032 109 V CB -0.767 31.076 31.823 0.032 0.000 0.645 109 V HN 0.736 nan 8.190 nan 0.000 0.447 110 D N -0.082 120.332 120.400 0.023 0.000 2.116 110 D HA -0.246 4.394 4.640 0.000 0.000 0.193 110 D C 2.329 178.639 176.300 0.016 0.000 0.998 110 D CA 1.812 55.825 54.000 0.021 0.000 0.836 110 D CB 0.024 40.839 40.800 0.026 0.000 0.951 110 D HN 0.404 nan 8.370 nan 0.000 0.449 111 R N 0.061 120.572 120.500 0.018 0.000 2.083 111 R HA -0.093 4.247 4.340 0.000 0.000 0.237 111 R C 2.638 178.945 176.300 0.011 0.000 1.137 111 R CA 1.402 57.511 56.100 0.015 0.000 0.951 111 R CB -0.722 29.588 30.300 0.017 0.000 0.851 111 R HN 0.240 nan 8.270 nan 0.000 0.434 112 G N 1.253 110.060 108.800 0.012 0.000 2.514 112 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 112 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 112 G C 1.438 176.334 174.900 -0.007 0.000 1.198 112 G CA 1.072 46.175 45.100 0.005 0.000 0.780 112 G HN 0.201 nan 8.290 nan 0.000 0.565 113 I N 0.075 120.641 120.570 -0.008 0.000 2.264 113 I HA -0.158 4.013 4.170 0.000 0.000 0.248 113 I C 2.855 178.964 176.117 -0.013 0.000 1.111 113 I CA 1.277 62.566 61.300 -0.017 0.000 1.382 113 I CB -0.198 37.793 38.000 -0.014 0.000 1.060 113 I HN 0.136 nan 8.210 nan 0.000 0.418 114 R N 0.546 121.045 120.500 -0.003 0.000 2.075 114 R HA -0.125 4.215 4.340 0.000 0.000 0.226 114 R C 2.174 178.474 176.300 0.001 0.000 1.114 114 R CA 1.083 57.184 56.100 0.002 0.000 0.972 114 R CB 0.113 30.420 30.300 0.011 0.000 0.869 114 R HN 0.113 nan 8.270 nan 0.000 0.437 115 E N 0.223 120.424 120.200 0.001 0.000 2.107 115 E HA -0.089 4.261 4.350 0.000 0.000 0.191 115 E C 1.761 178.359 176.600 -0.004 0.000 0.982 115 E CA 1.574 57.975 56.400 0.001 0.000 0.809 115 E CB 0.000 29.703 29.700 0.005 0.000 0.756 115 E HN 0.385 nan 8.360 nan 0.000 0.459 116 S N 0.026 115.720 115.700 -0.010 0.000 2.562 116 S HA -0.017 4.453 4.470 0.000 0.000 0.221 116 S C 0.324 174.912 174.600 -0.020 0.000 0.975 116 S CA 0.308 58.498 58.200 -0.017 0.000 0.918 116 S CB -0.299 62.885 63.200 -0.027 0.000 0.772 116 S HN 0.259 nan 8.310 nan 0.000 0.531 117 E N 0.064 120.254 120.200 -0.015 0.000 2.440 117 E HA -0.276 4.074 4.350 0.000 0.000 0.246 117 E C 1.022 177.608 176.600 -0.024 0.000 1.165 117 E CA 0.343 56.734 56.400 -0.015 0.000 0.726 117 E CB -2.045 27.649 29.700 -0.010 0.000 1.271 117 E HN 0.751 nan 8.360 nan 0.000 0.397 118 A N 0.002 122.802 122.820 -0.033 0.000 2.084 118 A HA -0.068 4.252 4.320 0.000 0.000 0.221 118 A C 1.158 178.716 177.584 -0.043 0.000 1.161 118 A CA 1.306 53.314 52.037 -0.048 0.000 0.653 118 A CB 0.400 19.361 19.000 -0.064 0.000 0.802 118 A HN 0.141 nan 8.150 nan 0.000 0.457 119 V N 1.142 121.036 119.914 -0.033 0.000 2.349 119 V HA 0.181 4.301 4.120 0.000 0.000 0.284 119 V C -0.784 175.300 176.094 -0.017 0.000 1.014 119 V CA -0.849 61.433 62.300 -0.030 0.000 0.826 119 V CB 1.394 33.195 31.823 -0.036 0.000 1.009 119 V HN 0.351 nan 8.190 nan 0.000 0.431 120 D N 4.453 124.846 120.400 -0.010 0.000 2.422 120 D HA 0.071 4.711 4.640 0.000 0.000 0.263 120 D C 1.187 177.492 176.300 0.008 0.000 1.334 120 D CA 0.322 54.322 54.000 -0.000 0.000 1.105 120 D CB 0.510 41.312 40.800 0.004 0.000 1.107 120 D HN 0.506 nan 8.370 nan 0.000 0.522 121 L N 2.162 123.387 121.223 0.004 0.000 2.191 121 L HA -0.200 4.140 4.340 0.000 0.000 0.212 121 L C 2.438 179.321 176.870 0.021 0.000 1.103 121 L CA 1.109 55.954 54.840 0.009 0.000 0.769 121 L CB -0.488 41.570 42.059 -0.001 0.000 0.908 121 L HN 0.372 nan 8.230 nan 0.000 0.438 122 S N -0.422 115.290 115.700 0.019 0.000 2.423 122 S HA -0.177 4.293 4.470 0.000 0.000 0.231 122 S C 1.685 176.306 174.600 0.035 0.000 1.014 122 S CA 0.754 58.967 58.200 0.021 0.000 0.965 122 S CB -0.250 62.958 63.200 0.014 0.000 0.785 122 S HN 0.416 nan 8.310 nan 0.000 0.495 123 K N 0.687 121.113 120.400 0.043 0.000 2.476 123 K HA 0.314 4.634 4.320 0.000 0.000 0.196 123 K C 0.322 176.995 176.600 0.123 0.000 1.025 123 K CA 0.093 56.418 56.287 0.063 0.000 1.138 123 K CB -0.099 32.431 32.500 0.051 0.000 0.860 123 K HN 0.439 nan 8.250 nan 0.000 0.515 124 L N 0.960 122.264 121.223 0.135 0.000 2.965 124 L HA 0.186 4.526 4.340 0.000 0.000 0.254 124 L C -0.193 176.814 176.870 0.227 0.000 1.220 124 L CA -0.338 54.659 54.840 0.262 0.000 1.023 124 L CB 0.800 42.987 42.059 0.212 0.000 1.355 124 L HN -0.159 nan 8.230 nan 0.000 0.545 125 V N 0.758 120.742 119.914 0.117 0.000 2.649 125 V HA 0.191 4.311 4.120 0.000 0.000 0.292 125 V C 1.084 177.190 176.094 0.021 0.000 1.055 125 V CA 0.197 62.519 62.300 0.037 0.000 1.023 125 V CB 2.351 34.184 31.823 0.016 0.000 0.992 125 V HN 0.229 nan 8.190 nan 0.000 0.480 126 I N 1.521 122.057 120.570 -0.057 0.000 4.433 126 I HA 0.332 4.502 4.170 0.000 0.000 0.322 126 I C 0.399 176.475 176.117 -0.068 0.000 1.284 126 I CA 0.398 61.648 61.300 -0.084 0.000 1.269 126 I CB 0.744 38.614 38.000 -0.216 0.000 1.219 126 I HN 0.615 nan 8.210 nan 0.000 0.436 127 E N 0.896 121.055 120.200 -0.067 0.000 2.593 127 E HA 0.063 4.413 4.350 0.000 0.000 0.362 127 E C -0.053 176.520 176.600 -0.044 0.000 0.962 127 E CA -0.099 56.270 56.400 -0.052 0.000 0.760 127 E CB 1.161 30.825 29.700 -0.061 0.000 1.521 127 E HN 0.064 nan 8.360 nan 0.000 0.384 128 E N 1.931 122.113 120.200 -0.029 0.000 2.813 128 E HA -0.283 4.068 4.350 0.000 0.000 0.233 128 E C 0.950 177.534 176.600 -0.026 0.000 0.922 128 E CA 2.607 58.993 56.400 -0.022 0.000 1.351 128 E CB -0.457 29.234 29.700 -0.016 0.000 1.349 128 E HN 0.556 nan 8.360 nan 0.000 0.485 129 G N -0.645 108.140 108.800 -0.025 0.000 4.125 129 G HA2 0.324 4.284 3.960 0.000 0.000 0.301 129 G HA3 0.324 4.284 3.960 0.000 0.000 0.301 129 G C 0.411 175.292 174.900 -0.032 0.000 1.273 129 G CA 0.351 45.437 45.100 -0.023 0.000 1.095 129 G HN 0.335 nan 8.290 nan 0.000 0.582 130 E N -0.255 119.915 120.200 -0.049 0.000 3.730 130 E HA 0.188 4.538 4.350 0.000 0.000 0.233 130 E C -0.195 176.350 176.600 -0.092 0.000 1.281 130 E CA -0.350 56.013 56.400 -0.061 0.000 1.519 130 E CB 0.434 30.100 29.700 -0.056 0.000 2.292 130 E HN 0.004 nan 8.360 nan 0.000 0.655 131 K N 1.615 121.945 120.400 -0.116 0.000 2.201 131 K HA 0.498 4.818 4.320 0.000 0.000 0.278 131 K C -0.997 175.484 176.600 -0.199 0.000 1.027 131 K CA -0.279 55.901 56.287 -0.179 0.000 0.909 131 K CB 2.107 34.480 32.500 -0.211 0.000 1.062 131 K HN 0.047 nan 8.250 nan 0.000 0.465 132 V N 2.692 122.461 119.914 -0.241 0.000 3.147 132 V HA 0.309 4.429 4.120 0.000 0.000 0.306 132 V C -1.435 174.518 176.094 -0.236 0.000 1.209 132 V CA -1.055 61.126 62.300 -0.198 0.000 1.023 132 V CB 2.016 33.764 31.823 -0.125 0.000 1.059 132 V HN 0.750 nan 8.190 nan 0.000 0.435 133 W N 3.101 124.321 121.300 -0.134 0.000 2.272 133 W HA 0.645 5.305 4.660 0.000 0.000 0.318 133 W C -0.124 176.267 176.519 -0.213 0.000 1.255 133 W CA -0.085 57.161 57.345 -0.165 0.000 1.200 133 W CB 0.832 30.221 29.460 -0.119 0.000 1.170 133 W HN 0.304 nan 8.180 nan 0.000 0.549 134 I N 4.142 124.737 120.570 0.040 0.000 2.339 134 I HA 0.232 4.402 4.170 0.000 0.000 0.290 134 I C -0.562 175.407 176.117 -0.246 0.000 0.994 134 I CA -0.986 60.177 61.300 -0.227 0.000 1.191 134 I CB 1.026 38.799 38.000 -0.378 0.000 1.343 134 I HN -0.054 nan 8.210 nan 0.000 0.458 135 V N 7.088 126.827 119.914 -0.292 0.000 2.328 135 V HA 0.325 4.445 4.120 0.000 0.000 0.278 135 V C -0.396 175.559 176.094 -0.231 0.000 1.021 135 V CA -0.482 61.705 62.300 -0.189 0.000 0.838 135 V CB 0.610 32.363 31.823 -0.116 0.000 0.999 135 V HN 0.396 nan 8.190 nan 0.000 0.447 136 F N 3.723 123.680 119.950 0.012 0.000 2.390 136 F HA 0.428 4.955 4.527 0.000 0.000 0.361 136 F C 0.328 176.136 175.800 0.014 0.000 1.124 136 F CA -0.585 57.425 58.000 0.017 0.000 1.149 136 F CB 1.471 40.486 39.000 0.026 0.000 1.160 136 F HN 0.216 nan 8.300 nan 0.000 0.501 137 V N 4.053 124.078 119.914 0.185 0.000 2.318 137 V HA 0.195 4.315 4.120 0.000 0.000 0.271 137 V C -0.358 175.810 176.094 0.123 0.000 1.030 137 V CA -0.683 61.687 62.300 0.117 0.000 0.844 137 V CB 0.716 32.579 31.823 0.067 0.000 1.015 137 V HN 0.599 nan 8.190 nan 0.000 0.460 138 D N 5.773 126.239 120.400 0.110 0.000 2.381 138 D HA 0.458 5.098 4.640 0.000 0.000 0.235 138 D C -0.263 176.094 176.300 0.094 0.000 1.068 138 D CA -0.247 53.811 54.000 0.096 0.000 0.832 138 D CB 2.707 43.559 40.800 0.086 0.000 1.101 138 D HN 0.351 nan 8.370 nan 0.000 0.515 139 I N 1.921 122.538 120.570 0.079 0.000 2.428 139 I HA 0.090 4.260 4.170 0.000 0.000 0.289 139 I C 0.345 176.521 176.117 0.098 0.000 1.019 139 I CA -0.176 61.171 61.300 0.078 0.000 1.351 139 I CB 0.919 38.944 38.000 0.042 0.000 1.412 139 I HN 0.259 nan 8.210 nan 0.000 0.513 140 H N 5.961 125.044 119.070 0.023 0.000 3.092 140 H HA 0.433 4.989 4.556 0.000 0.000 0.308 140 H C -0.709 174.641 175.328 0.036 0.000 1.047 140 H CA -0.667 55.394 56.048 0.022 0.000 1.466 140 H CB 1.532 31.308 29.762 0.022 0.000 1.597 140 H HN 0.750 nan 8.280 nan 0.000 0.512 141 A N 5.108 127.925 122.820 -0.004 0.000 2.546 141 A HA 0.134 4.454 4.320 0.000 0.000 0.243 141 A C 0.645 178.328 177.584 0.165 0.000 1.063 141 A CA 0.090 52.176 52.037 0.081 0.000 0.757 141 A CB 0.251 19.292 19.000 0.067 0.000 0.991 141 A HN 0.835 nan 8.150 nan 0.000 0.503 142 L N 0.708 122.027 121.223 0.159 0.000 2.515 142 L HA 0.266 4.606 4.340 0.000 0.000 0.202 142 L C 0.081 177.017 176.870 0.111 0.000 1.056 142 L CA 0.313 55.242 54.840 0.148 0.000 0.847 142 L CB 0.281 42.408 42.059 0.115 0.000 1.131 142 L HN 0.662 nan 8.230 nan 0.000 0.484 143 D N 0.114 120.572 120.400 0.096 0.000 2.602 143 D HA 0.139 4.779 4.640 0.000 0.000 0.245 143 D C -1.508 174.837 176.300 0.075 0.000 1.325 143 D CA -0.363 53.679 54.000 0.069 0.000 0.952 143 D CB 1.654 42.483 40.800 0.048 0.000 1.317 143 D HN -0.112 nan 8.370 nan 0.000 0.577 144 D N 2.445 122.885 120.400 0.067 0.000 2.411 144 D HA 0.176 4.816 4.640 0.000 0.000 0.225 144 D C -0.432 175.881 176.300 0.022 0.000 1.156 144 D CA -0.222 53.823 54.000 0.074 0.000 0.874 144 D CB 0.770 41.626 40.800 0.094 0.000 1.034 144 D HN 0.151 nan 8.370 nan 0.000 0.502 145 D N 2.741 123.162 120.400 0.034 0.000 2.696 145 D HA 0.385 5.025 4.640 0.000 0.000 0.269 145 D C 0.004 176.316 176.300 0.020 0.000 1.319 145 D CA 0.005 54.014 54.000 0.015 0.000 0.826 145 D CB -0.188 40.620 40.800 0.013 0.000 1.086 145 D HN 0.589 nan 8.370 nan 0.000 0.481 146 G N 1.340 110.162 108.800 0.037 0.000 2.697 146 G HA2 -0.061 3.899 3.960 0.000 0.000 0.686 146 G HA3 -0.061 3.899 3.960 0.000 0.000 0.686 146 G C -0.063 174.865 174.900 0.046 0.000 1.179 146 G CA -0.550 44.570 45.100 0.035 0.000 0.765 146 G HN 0.290 nan 8.290 nan 0.000 0.649 147 N N -0.941 117.789 118.700 0.049 0.000 2.714 147 N HA -0.167 4.573 4.740 0.000 0.000 0.253 147 N C 1.444 177.007 175.510 0.089 0.000 1.024 147 N CA 1.291 54.377 53.050 0.061 0.000 0.726 147 N CB -1.013 37.495 38.487 0.036 0.000 0.908 147 N HN 0.868 nan 8.380 nan 0.000 0.542 148 L N -0.529 120.751 121.223 0.094 0.000 2.275 148 L HA -0.141 4.200 4.340 0.000 0.000 0.215 148 L C 2.213 179.135 176.870 0.086 0.000 1.119 148 L CA 0.559 55.456 54.840 0.095 0.000 0.790 148 L CB -0.194 41.925 42.059 0.101 0.000 0.919 148 L HN 0.367 nan 8.230 nan 0.000 0.443 149 L N 0.078 121.351 121.223 0.083 0.000 1.970 149 L HA -0.257 4.083 4.340 0.000 0.000 0.212 149 L C 2.022 178.953 176.870 0.101 0.000 1.071 149 L CA 2.021 56.909 54.840 0.080 0.000 0.751 149 L CB -0.664 41.441 42.059 0.078 0.000 0.889 149 L HN 0.205 nan 8.230 nan 0.000 0.432 150 D N -0.442 120.040 120.400 0.136 0.000 2.144 150 D HA -0.112 4.528 4.640 0.000 0.000 0.199 150 D C 2.163 178.556 176.300 0.154 0.000 0.984 150 D CA 1.404 55.511 54.000 0.178 0.000 0.834 150 D CB -0.208 40.783 40.800 0.318 0.000 0.955 150 D HN 0.490 nan 8.370 nan 0.000 0.465 151 A N 0.395 123.301 122.820 0.144 0.000 1.898 151 A HA -0.128 4.192 4.320 0.000 0.000 0.216 151 A C 2.416 180.060 177.584 0.099 0.000 1.181 151 A CA 1.669 53.778 52.037 0.119 0.000 0.620 151 A CB -0.523 18.542 19.000 0.108 0.000 0.819 151 A HN 0.149 nan 8.150 nan 0.000 0.442 152 S N -0.083 115.671 115.700 0.090 0.000 2.382 152 S HA -0.026 4.444 4.470 0.000 0.000 0.228 152 S C 2.267 176.914 174.600 0.077 0.000 1.027 152 S CA 1.118 59.364 58.200 0.077 0.000 0.991 152 S CB -0.414 62.823 63.200 0.062 0.000 0.823 152 S HN 0.783 nan 8.310 nan 0.000 0.469 153 A N 1.230 124.098 122.820 0.080 0.000 1.930 153 A HA 0.034 4.355 4.320 0.000 0.000 0.217 153 A C 2.078 179.715 177.584 0.089 0.000 1.175 153 A CA 1.024 53.104 52.037 0.071 0.000 0.627 153 A CB -0.590 18.450 19.000 0.068 0.000 0.815 153 A HN 0.452 nan 8.150 nan 0.000 0.443 154 L N -1.002 120.293 121.223 0.120 0.000 2.072 154 L HA -0.117 4.223 4.340 0.000 0.000 0.205 154 L C 3.053 180.044 176.870 0.203 0.000 1.079 154 L CA 0.940 55.897 54.840 0.194 0.000 0.752 154 L CB -0.461 41.688 42.059 0.150 0.000 0.906 154 L HN 0.412 nan 8.230 nan 0.000 0.436 155 A N -0.014 122.883 122.820 0.129 0.000 1.930 155 A HA -0.107 4.214 4.320 0.000 0.000 0.217 155 A C 2.511 180.155 177.584 0.099 0.000 1.175 155 A CA 1.549 53.651 52.037 0.109 0.000 0.627 155 A CB -0.575 18.476 19.000 0.084 0.000 0.815 155 A HN 0.383 nan 8.150 nan 0.000 0.443 156 A N -0.146 122.723 122.820 0.082 0.000 1.858 156 A HA -0.074 4.246 4.320 0.000 0.000 0.216 156 A C 2.092 179.698 177.584 0.036 0.000 1.190 156 A CA 1.720 53.790 52.037 0.055 0.000 0.617 156 A CB -0.621 18.405 19.000 0.042 0.000 0.827 156 A HN 0.590 nan 8.150 nan 0.000 0.443 157 I N -0.184 120.398 120.570 0.020 0.000 2.315 157 I HA -0.117 4.053 4.170 0.000 0.000 0.248 157 I C 2.538 178.646 176.117 -0.015 0.000 1.117 157 I CA 1.232 62.497 61.300 -0.059 0.000 1.404 157 I CB -0.443 37.444 38.000 -0.189 0.000 1.071 157 I HN 0.289 nan 8.210 nan 0.000 0.419 158 A N 0.436 123.350 122.820 0.157 0.000 1.902 158 A HA -0.096 4.224 4.320 0.000 0.000 0.217 158 A C 2.508 180.169 177.584 0.128 0.000 1.181 158 A CA 1.804 54.014 52.037 0.287 0.000 0.623 158 A CB -1.299 17.910 19.000 0.347 0.000 0.818 158 A HN 0.510 nan 8.150 nan 0.000 0.443 159 A N -0.307 122.562 122.820 0.083 0.000 1.933 159 A HA -0.026 4.294 4.320 0.000 0.000 0.218 159 A C 2.159 179.753 177.584 0.016 0.000 1.175 159 A CA 1.455 53.519 52.037 0.046 0.000 0.628 159 A CB -0.597 18.428 19.000 0.042 0.000 0.814 159 A HN 0.473 nan 8.150 nan 0.000 0.444 160 L N -1.248 119.977 121.223 0.003 0.000 2.046 160 L HA -0.195 4.145 4.340 0.000 0.000 0.208 160 L C 2.765 179.614 176.870 -0.035 0.000 1.077 160 L CA 1.521 56.344 54.840 -0.028 0.000 0.747 160 L CB -0.437 41.598 42.059 -0.041 0.000 0.896 160 L HN 0.408 nan 8.230 nan 0.000 0.432 161 M N -0.531 119.058 119.600 -0.017 0.000 2.374 161 M HA -0.146 4.334 4.480 0.000 0.000 0.264 161 M C 1.654 177.955 176.300 0.002 0.000 1.067 161 M CA 1.116 56.410 55.300 -0.010 0.000 1.103 161 M CB -0.315 32.293 32.600 0.014 0.000 1.402 161 M HN 0.325 nan 8.290 nan 0.000 0.444 162 N N 0.099 118.803 118.700 0.007 0.000 2.230 162 N HA -0.000 4.740 4.740 0.000 0.000 0.202 162 N C -0.595 174.898 175.510 -0.029 0.000 1.119 162 N CA 0.164 53.214 53.050 -0.000 0.000 0.851 162 N CB 0.445 38.941 38.487 0.016 0.000 0.990 162 N HN 0.031 nan 8.380 nan 0.000 0.497 163 T N 1.481 116.005 114.554 -0.049 0.000 2.870 163 T HA 0.053 4.403 4.350 0.000 0.000 0.300 163 T C 0.007 174.627 174.700 -0.132 0.000 0.989 163 T CA 0.148 62.196 62.100 -0.086 0.000 1.139 163 T CB 1.248 70.054 68.868 -0.103 0.000 0.920 163 T HN 0.132 nan 8.240 nan 0.000 0.537 164 K N 3.656 123.966 120.400 -0.150 0.000 2.507 164 K HA 0.385 4.705 4.320 0.000 0.000 0.253 164 K C -0.703 175.719 176.600 -0.296 0.000 0.969 164 K CA -0.682 55.486 56.287 -0.197 0.000 0.908 164 K CB 0.799 33.229 32.500 -0.117 0.000 1.127 164 K HN 0.361 nan 8.250 nan 0.000 0.437 165 V N 6.692 126.292 119.914 -0.524 0.000 2.506 165 V HA 0.023 4.143 4.120 0.000 0.000 0.296 165 V C -1.653 174.177 176.094 -0.440 0.000 1.004 165 V CA -0.782 61.067 62.300 -0.752 0.000 1.150 165 V CB 0.251 31.271 31.823 -1.338 0.000 0.911 165 V HN 0.776 nan 8.190 nan 0.000 0.476 166 P HA 0.217 nan 4.420 nan 0.000 0.220 166 P C 0.686 178.194 177.300 0.346 0.000 1.806 166 P CA 0.035 63.183 63.100 0.080 0.000 0.976 166 P CB 0.687 32.513 31.700 0.210 0.000 1.952 167 A N 2.058 125.030 122.820 0.254 0.000 1.858 167 A HA -0.203 4.117 4.320 0.000 0.000 0.216 167 A C 2.238 180.014 177.584 0.320 0.000 1.190 167 A CA 1.429 53.730 52.037 0.440 0.000 0.617 167 A CB -1.028 18.211 19.000 0.397 0.000 0.827 167 A HN 0.272 nan 8.150 nan 0.000 0.443 168 E N -0.937 119.371 120.200 0.179 0.000 2.058 168 E HA -0.249 4.102 4.350 0.000 0.000 0.194 168 E C 2.328 178.947 176.600 0.032 0.000 0.997 168 E CA 1.271 57.729 56.400 0.097 0.000 0.801 168 E CB -0.183 29.548 29.700 0.052 0.000 0.746 168 E HN 0.566 nan 8.360 nan 0.000 0.450 169 R N -0.133 120.340 120.500 -0.046 0.000 2.139 169 R HA -0.157 4.183 4.340 0.000 0.000 0.243 169 R C 0.953 176.984 176.300 -0.449 0.000 1.145 169 R CA 1.321 57.243 56.100 -0.297 0.000 0.976 169 R CB -0.075 29.941 30.300 -0.474 0.000 0.866 169 R HN 0.107 nan 8.270 nan 0.000 0.449 170 F N 0.968 120.988 119.950 0.117 0.000 2.684 170 F HA 0.228 4.755 4.527 0.000 0.000 0.298 170 F C 0.043 175.871 175.800 0.047 0.000 1.120 170 F CA -0.454 57.589 58.000 0.071 0.000 1.332 170 F CB 0.473 39.508 39.000 0.059 0.000 0.986 170 F HN 0.012 nan 8.300 nan 0.000 0.524 171 D N 0.524 121.012 120.400 0.147 0.000 2.882 171 D HA -0.208 4.432 4.640 0.000 0.000 0.229 171 D C 0.633 177.009 176.300 0.125 0.000 1.167 171 D CA 0.607 54.672 54.000 0.108 0.000 0.759 171 D CB -1.093 39.749 40.800 0.070 0.000 1.088 171 D HN 0.291 nan 8.370 nan 0.000 0.425 172 L N -0.177 121.159 121.223 0.188 0.000 2.791 172 L HA 0.388 4.728 4.340 0.000 0.000 0.239 172 L C 1.525 178.510 176.870 0.191 0.000 1.203 172 L CA 0.966 55.913 54.840 0.178 0.000 1.002 172 L CB 0.673 42.863 42.059 0.218 0.000 1.295 172 L HN 0.376 nan 8.230 nan 0.000 0.504 173 G N -0.734 108.160 108.800 0.157 0.000 2.447 173 G HA2 -0.151 3.810 3.960 0.000 0.000 0.220 173 G HA3 -0.151 3.810 3.960 0.000 0.000 0.220 173 G C -0.637 174.356 174.900 0.155 0.000 1.261 173 G CA -0.943 44.239 45.100 0.137 0.000 1.000 173 G HN 0.146 nan 8.290 nan 0.000 0.515 174 E N 0.745 121.028 120.200 0.139 0.000 2.383 174 E HA 0.383 4.733 4.350 0.000 0.000 0.264 174 E C -0.148 176.587 176.600 0.225 0.000 1.050 174 E CA -0.236 56.248 56.400 0.140 0.000 0.896 174 E CB 0.503 30.265 29.700 0.102 0.000 0.982 174 E HN 0.431 nan 8.360 nan 0.000 0.424 175 D N 0.750 121.247 120.400 0.162 0.000 2.360 175 D HA 0.187 4.827 4.640 0.000 0.000 0.242 175 D C -0.660 175.769 176.300 0.215 0.000 1.184 175 D CA 0.471 54.547 54.000 0.126 0.000 0.930 175 D CB 0.415 41.234 40.800 0.032 0.000 1.161 175 D HN 0.356 nan 8.370 nan 0.000 0.447 176 Y N -2.551 117.734 120.300 -0.025 0.000 2.662 176 Y HA 0.377 4.927 4.550 0.000 0.000 0.334 176 Y C -1.393 174.469 175.900 -0.064 0.000 1.185 176 Y CA -1.287 56.793 58.100 -0.033 0.000 1.074 176 Y CB 0.270 38.718 38.460 -0.021 0.000 1.330 176 Y HN 0.168 nan 8.280 nan 0.000 0.458 177 L N 2.936 124.179 121.223 0.033 0.000 2.461 177 L HA 0.169 4.509 4.340 0.000 0.000 0.272 177 L C 0.170 176.981 176.870 -0.098 0.000 1.197 177 L CA -0.553 54.250 54.840 -0.062 0.000 0.836 177 L CB 0.597 42.661 42.059 0.008 0.000 1.105 177 L HN 0.733 nan 8.230 nan 0.000 0.477 178 L N 6.119 127.237 121.223 -0.175 0.000 2.455 178 L HA 0.219 4.559 4.340 0.000 0.000 0.272 178 L C -1.913 174.930 176.870 -0.043 0.000 1.174 178 L CA -0.888 53.853 54.840 -0.165 0.000 0.869 178 L CB 0.286 42.236 42.059 -0.181 0.000 1.130 178 L HN 0.332 nan 8.230 nan 0.000 0.474 179 P HA 0.087 nan 4.420 nan 0.000 0.270 179 P C -1.266 176.025 177.300 -0.014 0.000 1.242 179 P CA -0.018 63.095 63.100 0.020 0.000 0.768 179 P CB 0.905 32.633 31.700 0.047 0.000 0.820 180 V N 6.038 125.939 119.914 -0.022 0.000 2.531 180 V HA 0.346 4.466 4.120 0.000 0.000 0.301 180 V C 1.257 177.329 176.094 -0.037 0.000 1.034 180 V CA -0.493 61.783 62.300 -0.040 0.000 0.865 180 V CB 1.960 33.749 31.823 -0.057 0.000 0.995 180 V HN 0.487 nan 8.190 nan 0.000 0.424 181 R N 1.504 121.980 120.500 -0.040 0.000 2.373 181 R HA 0.377 4.717 4.340 0.000 0.000 0.221 181 R C -0.082 176.190 176.300 -0.047 0.000 0.893 181 R CA -0.231 55.848 56.100 -0.035 0.000 1.049 181 R CB 0.763 31.049 30.300 -0.024 0.000 1.119 181 R HN 0.629 nan 8.270 nan 0.000 0.535 182 D N -0.134 120.227 120.400 -0.064 0.000 2.636 182 D HA 0.394 5.034 4.640 0.000 0.000 0.275 182 D C -1.270 174.956 176.300 -0.124 0.000 1.130 182 D CA -0.700 53.254 54.000 -0.077 0.000 1.031 182 D CB 2.350 43.115 40.800 -0.058 0.000 1.451 182 D HN -0.129 nan 8.370 nan 0.000 0.505 183 L N 2.113 123.255 121.223 -0.135 0.000 2.488 183 L HA 0.315 4.655 4.340 0.000 0.000 0.250 183 L C -2.439 174.334 176.870 -0.163 0.000 1.280 183 L CA -1.490 53.221 54.840 -0.215 0.000 0.929 183 L CB 1.865 43.772 42.059 -0.253 0.000 1.200 183 L HN 0.026 nan 8.230 nan 0.000 0.495 184 P HA 0.127 nan 4.420 nan 0.000 0.268 184 P C -0.957 176.304 177.300 -0.065 0.000 1.204 184 P CA 0.045 63.100 63.100 -0.075 0.000 0.768 184 P CB 1.220 32.888 31.700 -0.053 0.000 0.842 185 V N 2.506 122.403 119.914 -0.028 0.000 2.612 185 V HA 0.370 4.490 4.120 0.000 0.000 0.301 185 V C -0.105 175.998 176.094 0.015 0.000 1.059 185 V CA -0.559 61.739 62.300 -0.003 0.000 0.886 185 V CB 1.974 33.792 31.823 -0.009 0.000 1.007 185 V HN 0.639 nan 8.190 nan 0.000 0.426 186 S N 4.047 119.773 115.700 0.043 0.000 2.593 186 S HA 0.876 5.346 4.470 0.000 0.000 0.297 186 S C -0.830 173.847 174.600 0.129 0.000 1.112 186 S CA -0.733 57.511 58.200 0.073 0.000 1.043 186 S CB 2.081 65.327 63.200 0.077 0.000 1.054 186 S HN 0.500 nan 8.310 nan 0.000 0.516 187 V N 2.361 122.370 119.914 0.158 0.000 2.482 187 V HA 0.475 4.596 4.120 0.000 0.000 0.295 187 V C -0.309 175.902 176.094 0.195 0.000 1.026 187 V CA -0.507 61.961 62.300 0.279 0.000 0.856 187 V CB 1.608 33.587 31.823 0.260 0.000 1.001 187 V HN 1.073 nan 8.190 nan 0.000 0.424 188 T N 3.385 118.051 114.554 0.187 0.000 2.824 188 T HA 0.627 4.977 4.350 0.000 0.000 0.280 188 T C -0.125 174.606 174.700 0.050 0.000 0.995 188 T CA -0.438 61.724 62.100 0.102 0.000 1.009 188 T CB 1.491 70.413 68.868 0.089 0.000 0.955 188 T HN 0.624 nan 8.240 nan 0.000 0.452 189 S N 2.212 117.946 115.700 0.055 0.000 2.536 189 S HA 0.540 5.010 4.470 0.000 0.000 0.287 189 S C -0.809 173.818 174.600 0.045 0.000 1.101 189 S CA -0.813 57.421 58.200 0.055 0.000 0.950 189 S CB 1.395 64.647 63.200 0.088 0.000 1.056 189 S HN 0.610 nan 8.310 nan 0.000 0.481 190 L N 3.547 124.791 121.223 0.034 0.000 2.371 190 L HA 0.499 4.839 4.340 0.000 0.000 0.272 190 L C -1.255 175.605 176.870 -0.017 0.000 1.124 190 L CA -0.397 54.435 54.840 -0.012 0.000 0.816 190 L CB 0.381 42.432 42.059 -0.013 0.000 1.129 190 L HN 0.549 nan 8.230 nan 0.000 0.448 191 I N 5.952 126.434 120.570 -0.146 0.000 2.410 191 I HA 0.278 4.448 4.170 0.000 0.000 0.286 191 I C -0.446 175.540 176.117 -0.220 0.000 1.009 191 I CA -0.494 60.701 61.300 -0.175 0.000 1.111 191 I CB 1.689 39.495 38.000 -0.323 0.000 1.262 191 I HN 0.198 nan 8.210 nan 0.000 0.443 192 V N 5.165 125.016 119.914 -0.105 0.000 2.376 192 V HA 0.746 4.866 4.120 0.000 0.000 0.287 192 V C 0.872 176.935 176.094 -0.053 0.000 1.015 192 V CA -0.160 62.090 62.300 -0.085 0.000 0.834 192 V CB 0.629 32.416 31.823 -0.059 0.000 1.001 192 V HN 1.073 nan 8.190 nan 0.000 0.428 193 G N 5.048 113.831 108.800 -0.028 0.000 2.596 193 G HA2 -0.343 3.617 3.960 0.000 0.000 0.304 193 G HA3 -0.343 3.617 3.960 0.000 0.000 0.304 193 G C 0.447 175.360 174.900 0.021 0.000 1.189 193 G CA 0.952 46.053 45.100 0.003 0.000 0.986 193 G HN 0.721 nan 8.290 nan 0.000 0.548 194 N N 1.285 119.986 118.700 0.002 0.000 2.328 194 N HA 0.291 5.031 4.740 0.000 0.000 0.247 194 N C -0.264 175.237 175.510 -0.016 0.000 1.165 194 N CA -0.037 53.025 53.050 0.019 0.000 0.873 194 N CB 0.348 38.842 38.487 0.012 0.000 1.125 194 N HN 0.345 nan 8.380 nan 0.000 0.513 195 K N 0.717 121.083 120.400 -0.056 0.000 2.385 195 K HA 0.354 4.674 4.320 0.000 0.000 0.248 195 K C -1.442 175.115 176.600 -0.073 0.000 0.955 195 K CA -0.811 55.364 56.287 -0.187 0.000 0.816 195 K CB 1.738 34.051 32.500 -0.312 0.000 1.250 195 K HN 0.036 nan 8.250 nan 0.000 0.434 196 Y N -0.736 119.479 120.300 -0.141 0.000 2.477 196 Y HA 0.646 5.196 4.550 0.000 0.000 0.347 196 Y C -1.383 174.551 175.900 0.057 0.000 0.981 196 Y CA -1.541 56.532 58.100 -0.044 0.000 1.033 196 Y CB 0.891 39.341 38.460 -0.017 0.000 1.245 196 Y HN 0.193 nan 8.280 nan 0.000 0.455 197 L N 4.817 126.162 121.223 0.204 0.000 2.324 197 L HA 0.436 4.776 4.340 0.000 0.000 0.274 197 L C -0.368 176.580 176.870 0.129 0.000 1.012 197 L CA -0.712 54.243 54.840 0.192 0.000 0.859 197 L CB 1.238 43.362 42.059 0.109 0.000 1.224 197 L HN 0.651 nan 8.230 nan 0.000 0.429 198 V N 2.774 122.780 119.914 0.153 0.000 2.740 198 V HA 0.064 4.184 4.120 0.000 0.000 0.303 198 V C 0.672 176.614 176.094 -0.253 0.000 1.054 198 V CA 0.093 62.391 62.300 -0.004 0.000 1.106 198 V CB 0.744 32.598 31.823 0.052 0.000 0.957 198 V HN 0.912 nan 8.190 nan 0.000 0.486 199 D N 3.260 123.397 120.400 -0.437 0.000 2.812 199 D HA -0.122 4.518 4.640 0.000 0.000 0.237 199 D C -2.033 174.111 176.300 -0.261 0.000 1.162 199 D CA 0.105 53.762 54.000 -0.572 0.000 0.740 199 D CB -0.187 39.926 40.800 -1.146 0.000 1.000 199 D HN 0.459 nan 8.370 nan 0.000 0.416 200 P HA 0.120 nan 4.420 nan 0.000 0.269 200 P C -0.084 177.181 177.300 -0.059 0.000 1.209 200 P CA -0.265 62.789 63.100 -0.077 0.000 0.776 200 P CB 1.047 32.723 31.700 -0.040 0.000 0.876 201 S N 2.102 117.774 115.700 -0.047 0.000 2.687 201 S HA 0.312 4.782 4.470 0.000 0.000 0.283 201 S C 1.366 175.959 174.600 -0.013 0.000 1.170 201 S CA -0.873 57.310 58.200 -0.028 0.000 1.008 201 S CB 1.466 64.647 63.200 -0.031 0.000 1.026 201 S HN 0.388 nan 8.310 nan 0.000 0.541 202 R N 0.897 121.394 120.500 -0.004 0.000 2.133 202 R HA -0.165 4.175 4.340 0.000 0.000 0.247 202 R C 1.685 177.983 176.300 -0.004 0.000 1.151 202 R CA 2.188 58.286 56.100 -0.003 0.000 0.971 202 R CB -0.662 29.632 30.300 -0.011 0.000 0.866 202 R HN 0.887 nan 8.270 nan 0.000 0.447 203 E N -0.244 119.955 120.200 -0.002 0.000 2.072 203 E HA -0.152 4.198 4.350 0.000 0.000 0.190 203 E C 1.949 178.551 176.600 0.002 0.000 0.982 203 E CA 0.974 57.379 56.400 0.009 0.000 0.803 203 E CB -0.070 29.646 29.700 0.026 0.000 0.755 203 E HN 0.479 nan 8.360 nan 0.000 0.453 204 E N 0.488 120.680 120.200 -0.013 0.000 2.110 204 E HA -0.152 4.198 4.350 0.000 0.000 0.193 204 E C 1.985 178.576 176.600 -0.015 0.000 0.988 204 E CA 0.790 57.176 56.400 -0.023 0.000 0.804 204 E CB -0.000 29.678 29.700 -0.036 0.000 0.745 204 E HN 0.185 nan 8.360 nan 0.000 0.458 205 M N 0.761 120.356 119.600 -0.009 0.000 2.446 205 M HA -0.120 4.360 4.480 0.000 0.000 0.263 205 M C 2.344 178.644 176.300 0.001 0.000 1.066 205 M CA 1.176 56.474 55.300 -0.003 0.000 1.087 205 M CB -0.858 31.746 32.600 0.008 0.000 1.406 205 M HN 0.091 nan 8.290 nan 0.000 0.459 206 S N -0.476 115.225 115.700 0.002 0.000 2.465 206 S HA -0.074 4.396 4.470 0.000 0.000 0.241 206 S C 1.781 176.384 174.600 0.005 0.000 1.000 206 S CA 1.045 59.249 58.200 0.006 0.000 0.964 206 S CB -0.944 62.263 63.200 0.012 0.000 0.763 206 S HN 0.314 nan 8.310 nan 0.000 0.512 207 V N 1.257 121.170 119.914 -0.002 0.000 2.667 207 V HA 0.311 4.431 4.120 0.000 0.000 0.252 207 V C 1.420 177.509 176.094 -0.008 0.000 1.065 207 V CA 1.018 63.314 62.300 -0.006 0.000 1.083 207 V CB -1.139 30.674 31.823 -0.017 0.000 0.692 207 V HN 0.915 nan 8.190 nan 0.000 0.468 208 G N -0.912 107.883 108.800 -0.008 0.000 2.352 208 G HA2 0.079 4.039 3.960 0.000 0.000 0.305 208 G HA3 0.079 4.039 3.960 0.000 0.000 0.305 208 G C -1.291 173.606 174.900 -0.005 0.000 1.537 208 G CA -0.259 44.839 45.100 -0.003 0.000 0.959 208 G HN -0.059 nan 8.290 nan 0.000 0.668 209 D N 1.159 121.568 120.400 0.015 0.000 3.110 209 D HA 0.296 4.936 4.640 0.000 0.000 0.254 209 D C 0.785 177.103 176.300 0.031 0.000 1.283 209 D CA 0.277 54.294 54.000 0.028 0.000 0.944 209 D CB -0.133 40.697 40.800 0.050 0.000 1.066 209 D HN 0.562 nan 8.370 nan 0.000 0.496 210 T N -1.056 113.471 114.554 -0.044 0.000 2.929 210 T HA 0.453 4.803 4.350 0.000 0.000 0.331 210 T C 0.440 174.996 174.700 -0.239 0.000 1.120 210 T CA -0.681 61.325 62.100 -0.157 0.000 0.973 210 T CB 1.119 69.722 68.868 -0.443 0.000 1.036 210 T HN 0.112 nan 8.240 nan 0.000 0.502 211 T N 0.910 115.469 114.554 0.008 0.000 2.807 211 T HA 0.794 5.144 4.350 0.000 0.000 0.277 211 T C -0.894 173.917 174.700 0.186 0.000 1.006 211 T CA -1.131 60.997 62.100 0.046 0.000 1.006 211 T CB 2.027 70.930 68.868 0.058 0.000 1.274 211 T HN 0.618 nan 8.240 nan 0.000 0.569 212 L N 1.081 122.392 121.223 0.146 0.000 2.639 212 L HA 0.493 4.833 4.340 0.000 0.000 0.264 212 L C -1.403 175.541 176.870 0.124 0.000 0.948 212 L CA -0.223 54.720 54.840 0.172 0.000 0.912 212 L CB 1.734 43.921 42.059 0.213 0.000 1.294 212 L HN 1.002 nan 8.230 nan 0.000 0.412 213 T N 5.903 120.527 114.554 0.117 0.000 2.888 213 T HA 0.714 5.064 4.350 0.000 0.000 0.284 213 T C -0.241 174.518 174.700 0.099 0.000 1.017 213 T CA -0.302 61.859 62.100 0.102 0.000 1.022 213 T CB 1.912 70.834 68.868 0.091 0.000 1.013 213 T HN 0.450 nan 8.240 nan 0.000 0.465 214 I N 2.005 122.627 120.570 0.086 0.000 2.569 214 I HA 0.362 4.532 4.170 0.000 0.000 0.290 214 I C -0.447 175.705 176.117 0.058 0.000 1.088 214 I CA -0.674 60.668 61.300 0.070 0.000 1.047 214 I CB 2.532 40.560 38.000 0.047 0.000 1.237 214 I HN 0.527 nan 8.210 nan 0.000 0.421 215 T N 3.226 117.808 114.554 0.046 0.000 2.841 215 T HA 0.621 4.971 4.350 0.000 0.000 0.283 215 T C -0.176 174.535 174.700 0.017 0.000 1.000 215 T CA -0.619 61.500 62.100 0.032 0.000 0.977 215 T CB 1.838 70.724 68.868 0.029 0.000 0.979 215 T HN 0.727 nan 8.240 nan 0.000 0.446 216 T N -0.486 114.071 114.554 0.006 0.000 2.916 216 T HA 0.782 5.132 4.350 0.000 0.000 0.292 216 T C -1.049 173.641 174.700 -0.016 0.000 1.064 216 T CA -1.012 61.086 62.100 -0.004 0.000 1.011 216 T CB 1.797 70.661 68.868 -0.006 0.000 1.152 216 T HN 0.569 nan 8.240 nan 0.000 0.510 217 D N -0.669 119.720 120.400 -0.019 0.000 2.494 217 D HA 0.280 4.920 4.640 0.000 0.000 0.259 217 D C 1.377 177.659 176.300 -0.030 0.000 1.109 217 D CA -1.072 52.910 54.000 -0.031 0.000 1.040 217 D CB 0.940 41.724 40.800 -0.027 0.000 1.175 217 D HN 0.759 nan 8.370 nan 0.000 0.584 218 K N -0.625 119.752 120.400 -0.038 0.000 2.160 218 K HA -0.195 4.125 4.320 0.000 0.000 0.206 218 K C -0.024 176.565 176.600 -0.019 0.000 1.047 218 K CA 1.453 57.722 56.287 -0.031 0.000 0.930 218 K CB -0.359 32.120 32.500 -0.035 0.000 0.720 218 K HN 0.298 nan 8.250 nan 0.000 0.450 219 D N 1.395 121.785 120.400 -0.017 0.000 2.370 219 D HA 0.011 4.652 4.640 0.000 0.000 0.230 219 D C -0.548 175.746 176.300 -0.009 0.000 1.143 219 D CA 0.228 54.222 54.000 -0.011 0.000 0.834 219 D CB 0.193 40.986 40.800 -0.010 0.000 0.944 219 D HN 0.194 nan 8.370 nan 0.000 0.504 220 D N 0.445 120.839 120.400 -0.011 0.000 3.059 220 D HA -0.178 4.462 4.640 0.000 0.000 0.220 220 D C -0.191 176.104 176.300 -0.008 0.000 1.169 220 D CA 0.650 54.645 54.000 -0.010 0.000 0.902 220 D CB -1.872 38.923 40.800 -0.008 0.000 1.116 220 D HN 0.441 nan 8.370 nan 0.000 0.417 221 N N -0.601 118.095 118.700 -0.007 0.000 2.524 221 N HA 0.366 5.107 4.740 0.000 0.000 0.283 221 N C -0.109 175.401 175.510 0.000 0.000 1.142 221 N CA -0.717 52.331 53.050 -0.003 0.000 0.984 221 N CB 1.401 39.886 38.487 -0.002 0.000 1.155 221 N HN -0.187 nan 8.380 nan 0.000 0.467 222 V N 2.107 122.025 119.914 0.007 0.000 2.508 222 V HA 0.014 4.134 4.120 0.000 0.000 0.281 222 V C 0.848 176.952 176.094 0.017 0.000 1.041 222 V CA 0.103 62.412 62.300 0.015 0.000 1.016 222 V CB 1.431 33.270 31.823 0.028 0.000 0.984 222 V HN 0.527 nan 8.190 nan 0.000 0.478 223 V N 4.078 124.002 119.914 0.016 0.000 3.604 223 V HA 0.678 4.798 4.120 0.000 0.000 0.277 223 V C 0.514 176.619 176.094 0.019 0.000 1.399 223 V CA 0.998 63.306 62.300 0.013 0.000 1.034 223 V CB 0.660 32.485 31.823 0.004 0.000 0.824 223 V HN 0.978 nan 8.190 nan 0.000 0.439 224 A N 0.424 123.261 122.820 0.028 0.000 2.594 224 A HA 0.823 5.143 4.320 0.000 0.000 0.296 224 A C -1.227 176.386 177.584 0.050 0.000 1.061 224 A CA -0.460 51.597 52.037 0.034 0.000 0.689 224 A CB 1.576 20.593 19.000 0.029 0.000 1.280 224 A HN 0.158 nan 8.150 nan 0.000 0.406 225 M N 0.962 120.594 119.600 0.055 0.000 2.433 225 M HA 0.580 5.060 4.480 0.000 0.000 0.290 225 M C -1.155 175.182 176.300 0.061 0.000 1.173 225 M CA -0.558 54.788 55.300 0.077 0.000 0.905 225 M CB 2.631 35.297 32.600 0.109 0.000 1.692 225 M HN 0.710 nan 8.290 nan 0.000 0.462 226 Q N 2.821 122.665 119.800 0.074 0.000 2.309 226 Q HA 0.375 4.715 4.340 0.000 0.000 0.254 226 Q C -1.678 174.370 176.000 0.080 0.000 0.938 226 Q CA -0.471 55.368 55.803 0.060 0.000 0.789 226 Q CB 1.925 30.696 28.738 0.055 0.000 1.313 226 Q HN 0.584 nan 8.270 nan 0.000 0.438 227 K N 2.095 122.530 120.400 0.057 0.000 2.211 227 K HA 0.767 5.087 4.320 0.000 0.000 0.275 227 K C -0.983 175.664 176.600 0.079 0.000 1.024 227 K CA -0.213 56.122 56.287 0.079 0.000 0.887 227 K CB 0.992 33.482 32.500 -0.016 0.000 1.084 227 K HN 0.568 nan 8.250 nan 0.000 0.463 228 S N 1.616 117.418 115.700 0.171 0.000 2.570 228 S HA 0.860 5.330 4.470 0.000 0.000 0.286 228 S C -0.973 173.786 174.600 0.264 0.000 1.099 228 S CA -0.099 58.194 58.200 0.155 0.000 0.913 228 S CB 1.772 65.040 63.200 0.114 0.000 1.085 228 S HN 1.107 nan 8.310 nan 0.000 0.480 229 G N 0.332 109.239 108.800 0.179 0.000 2.662 229 G HA2 0.202 4.163 3.960 0.000 0.000 0.686 229 G HA3 0.202 4.163 3.960 0.000 0.000 0.686 229 G C -0.001 175.031 174.900 0.221 0.000 1.271 229 G CA -0.546 44.684 45.100 0.217 0.000 0.816 229 G HN 1.169 nan 8.290 nan 0.000 0.608 230 G N 0.689 109.596 108.800 0.178 0.000 3.209 230 G HA2 0.702 4.662 3.960 0.000 0.000 0.274 230 G HA3 0.702 4.662 3.960 0.000 0.000 0.274 230 G C -0.001 175.014 174.900 0.192 0.000 0.850 230 G CA 0.765 45.937 45.100 0.121 0.000 1.907 230 G HN 1.827 nan 8.290 nan 0.000 0.591 231 Y N -0.661 119.644 120.300 0.009 0.000 2.677 231 Y HA 0.747 5.297 4.550 0.000 0.000 0.334 231 Y C -1.210 174.693 175.900 0.005 0.000 1.154 231 Y CA -1.953 56.153 58.100 0.010 0.000 1.070 231 Y CB 1.365 39.835 38.460 0.017 0.000 1.294 231 Y HN -0.014 nan 8.280 nan 0.000 0.475 232 L N 3.307 124.559 121.223 0.048 0.000 2.287 232 L HA 0.444 4.784 4.340 0.000 0.000 0.287 232 L C -0.680 176.221 176.870 0.052 0.000 1.022 232 L CA -0.772 54.026 54.840 -0.070 0.000 0.814 232 L CB 1.682 43.744 42.059 0.005 0.000 1.217 232 L HN 0.617 nan 8.230 nan 0.000 0.420 233 L N 3.862 125.027 121.223 -0.097 0.000 2.281 233 L HA 0.251 4.591 4.340 0.000 0.000 0.285 233 L C 0.132 177.041 176.870 0.065 0.000 1.074 233 L CA -0.136 54.752 54.840 0.079 0.000 0.817 233 L CB 1.182 43.231 42.059 -0.016 0.000 1.168 233 L HN 0.651 nan 8.230 nan 0.000 0.434 234 D N 3.616 124.088 120.400 0.121 0.000 2.350 234 D HA -0.051 4.589 4.640 0.000 0.000 0.249 234 D C 0.681 177.051 176.300 0.116 0.000 1.119 234 D CA 0.007 54.062 54.000 0.092 0.000 0.886 234 D CB 1.542 42.397 40.800 0.093 0.000 1.195 234 D HN 0.670 nan 8.370 nan 0.000 0.437 235 E N 3.068 123.321 120.200 0.088 0.000 2.072 235 E HA -0.175 4.175 4.350 0.000 0.000 0.191 235 E C 1.484 178.178 176.600 0.156 0.000 0.985 235 E CA 0.945 57.421 56.400 0.125 0.000 0.801 235 E CB 0.309 30.051 29.700 0.071 0.000 0.750 235 E HN 0.436 nan 8.360 nan 0.000 0.452 236 K N 0.535 120.995 120.400 0.101 0.000 2.032 236 K HA -0.166 4.154 4.320 0.000 0.000 0.209 236 K C 2.358 179.007 176.600 0.082 0.000 1.048 236 K CA 1.311 57.645 56.287 0.079 0.000 0.927 236 K CB -0.296 32.238 32.500 0.056 0.000 0.712 236 K HN 0.216 nan 8.250 nan 0.000 0.441 237 L N 0.501 121.786 121.223 0.105 0.000 2.042 237 L HA -0.190 4.150 4.340 0.000 0.000 0.210 237 L C 2.329 179.242 176.870 0.071 0.000 1.076 237 L CA 1.181 56.084 54.840 0.104 0.000 0.749 237 L CB -0.213 41.931 42.059 0.143 0.000 0.893 237 L HN 0.116 nan 8.230 nan 0.000 0.432 238 F N 0.933 120.883 119.950 -0.001 0.000 2.186 238 F HA -0.232 4.295 4.527 0.000 0.000 0.299 238 F C 1.990 177.768 175.800 -0.037 0.000 1.090 238 F CA 1.802 59.789 58.000 -0.021 0.000 1.307 238 F CB -0.286 38.712 39.000 -0.003 0.000 1.019 238 F HN 0.181 nan 8.300 nan 0.000 0.489 239 D N 0.141 120.488 120.400 -0.088 0.000 2.219 239 D HA -0.170 4.471 4.640 0.000 0.000 0.205 239 D C 2.135 178.311 176.300 -0.207 0.000 0.970 239 D CA 1.261 55.157 54.000 -0.173 0.000 0.851 239 D CB -0.319 40.480 40.800 -0.002 0.000 0.943 239 D HN 0.556 nan 8.370 nan 0.000 0.488 240 E N -0.122 119.986 120.200 -0.153 0.000 2.086 240 E HA -0.088 4.263 4.350 0.000 0.000 0.190 240 E C 1.928 178.380 176.600 -0.248 0.000 0.975 240 E CA 0.069 56.392 56.400 -0.129 0.000 0.813 240 E CB 0.048 29.735 29.700 -0.022 0.000 0.768 240 E HN 0.041 nan 8.360 nan 0.000 0.457 241 L N 1.568 122.554 121.223 -0.395 0.000 2.275 241 L HA -0.084 4.256 4.340 0.000 0.000 0.215 241 L C 2.070 178.700 176.870 -0.399 0.000 1.119 241 L CA 1.052 55.561 54.840 -0.553 0.000 0.790 241 L CB -0.447 41.256 42.059 -0.593 0.000 0.919 241 L HN 0.257 nan 8.230 nan 0.000 0.443 242 L N -0.995 119.946 121.223 -0.471 0.000 1.989 242 L HA -0.260 4.080 4.340 0.000 0.000 0.211 242 L C 2.132 178.865 176.870 -0.228 0.000 1.071 242 L CA 1.975 56.557 54.840 -0.430 0.000 0.749 242 L CB -0.424 41.298 42.059 -0.561 0.000 0.890 242 L HN 0.344 nan 8.230 nan 0.000 0.431 243 D N -0.778 119.512 120.400 -0.184 0.000 2.097 243 D HA -0.162 4.479 4.640 0.000 0.000 0.197 243 D C 2.263 178.521 176.300 -0.069 0.000 0.984 243 D CA 1.336 55.276 54.000 -0.100 0.000 0.826 243 D CB -0.197 40.559 40.800 -0.073 0.000 0.973 243 D HN 0.218 nan 8.370 nan 0.000 0.460 244 V N 1.340 121.204 119.914 -0.083 0.000 2.282 244 V HA -0.267 3.853 4.120 0.000 0.000 0.249 244 V C 2.576 178.667 176.094 -0.004 0.000 1.057 244 V CA 1.832 64.115 62.300 -0.027 0.000 1.032 244 V CB -0.553 31.238 31.823 -0.054 0.000 0.645 244 V HN 0.141 nan 8.190 nan 0.000 0.447 245 S N -0.313 115.358 115.700 -0.049 0.000 2.356 245 S HA -0.095 4.375 4.470 0.000 0.000 0.223 245 S C 1.869 176.477 174.600 0.012 0.000 1.032 245 S CA 1.639 59.841 58.200 0.004 0.000 1.005 245 S CB -0.351 62.833 63.200 -0.027 0.000 0.867 245 S HN 0.517 nan 8.310 nan 0.000 0.449 246 I N 2.080 122.639 120.570 -0.019 0.000 2.335 246 I HA -0.198 3.972 4.170 0.000 0.000 0.251 246 I C 2.485 178.600 176.117 -0.003 0.000 1.129 246 I CA 0.876 62.167 61.300 -0.014 0.000 1.402 246 I CB -0.364 37.619 38.000 -0.027 0.000 1.069 246 I HN 0.307 nan 8.210 nan 0.000 0.424 247 N N 0.617 119.320 118.700 0.005 0.000 2.171 247 N HA -0.130 4.610 4.740 0.000 0.000 0.184 247 N C 1.979 177.503 175.510 0.022 0.000 1.021 247 N CA 1.334 54.393 53.050 0.015 0.000 0.854 247 N CB -0.077 38.425 38.487 0.024 0.000 0.994 247 N HN 0.328 nan 8.380 nan 0.000 0.426 248 C N 0.820 120.148 119.300 0.047 0.000 2.425 248 C HA 0.042 4.502 4.460 0.000 0.000 0.277 248 C C 2.878 177.833 174.990 -0.058 0.000 1.280 248 C CA 0.794 59.841 59.018 0.048 0.000 1.744 248 C CB -1.267 26.590 27.740 0.194 0.000 1.989 248 C HN 0.511 nan 8.230 nan 0.000 0.491 249 A N 0.216 123.015 122.820 -0.036 0.000 1.933 249 A HA -0.207 4.114 4.320 0.000 0.000 0.218 249 A C 2.284 179.842 177.584 -0.043 0.000 1.175 249 A CA 1.633 53.634 52.037 -0.060 0.000 0.628 249 A CB -0.613 18.374 19.000 -0.022 0.000 0.814 249 A HN 0.650 nan 8.150 nan 0.000 0.444 250 R N -0.087 120.400 120.500 -0.022 0.000 2.073 250 R HA -0.139 4.201 4.340 0.000 0.000 0.234 250 R C 2.135 178.428 176.300 -0.012 0.000 1.134 250 R CA 1.836 57.930 56.100 -0.010 0.000 0.952 250 R CB -0.232 30.066 30.300 -0.004 0.000 0.850 250 R HN 0.531 nan 8.270 nan 0.000 0.433 251 K N 0.277 120.663 120.400 -0.023 0.000 2.032 251 K HA -0.146 4.174 4.320 0.000 0.000 0.209 251 K C 2.155 178.724 176.600 -0.050 0.000 1.048 251 K CA 1.428 57.699 56.287 -0.028 0.000 0.927 251 K CB -0.188 32.299 32.500 -0.022 0.000 0.712 251 K HN 0.210 nan 8.250 nan 0.000 0.441 252 L N 0.489 121.650 121.223 -0.102 0.000 2.131 252 L HA -0.145 4.195 4.340 0.000 0.000 0.210 252 L C 2.614 179.494 176.870 0.018 0.000 1.092 252 L CA 0.935 55.704 54.840 -0.117 0.000 0.759 252 L CB -0.287 41.628 42.059 -0.240 0.000 0.903 252 L HN 0.169 nan 8.230 nan 0.000 0.435 253 R N 0.369 120.902 120.500 0.055 0.000 2.193 253 R HA -0.169 4.171 4.340 0.000 0.000 0.229 253 R C 1.935 178.331 176.300 0.159 0.000 1.110 253 R CA 1.107 57.300 56.100 0.154 0.000 0.988 253 R CB 0.015 30.350 30.300 0.058 0.000 0.871 253 R HN 0.449 nan 8.270 nan 0.000 0.458 254 E N 0.007 120.244 120.200 0.062 0.000 2.274 254 E HA -0.135 4.215 4.350 0.000 0.000 0.194 254 E C 1.306 177.911 176.600 0.008 0.000 0.996 254 E CA 0.650 57.072 56.400 0.037 0.000 0.840 254 E CB 0.158 29.862 29.700 0.006 0.000 0.772 254 E HN 0.274 nan 8.360 nan 0.000 0.491 255 K N 0.085 120.453 120.400 -0.053 0.000 2.515 255 K HA -0.062 4.258 4.320 0.000 0.000 0.196 255 K C 0.937 177.362 176.600 -0.292 0.000 1.038 255 K CA 0.631 56.803 56.287 -0.192 0.000 0.967 255 K CB 0.059 32.378 32.500 -0.301 0.000 0.780 255 K HN 0.144 nan 8.250 nan 0.000 0.483 256 F N 1.172 121.105 119.950 -0.027 0.000 2.727 256 F HA 0.125 4.652 4.527 0.000 0.000 0.302 256 F C 0.902 176.692 175.800 -0.017 0.000 1.097 256 F CA 0.090 58.077 58.000 -0.022 0.000 1.330 256 F CB 0.306 39.292 39.000 -0.024 0.000 1.084 256 F HN -0.206 nan 8.300 nan 0.000 0.578 257 K N 0.000 120.467 120.400 0.111 0.000 2.780 257 K HA 0.000 4.320 4.320 0.000 0.000 0.191 257 K CA 0.000 56.327 56.287 0.067 0.000 0.838 257 K CB 0.000 32.528 32.500 0.046 0.000 1.064 257 K HN 0.000 nan 8.250 nan 0.000 0.543