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 3k92_1_C DATA FIRST_RESID 16 DATA SEQUENCE NLFLSTQTII KEALRKLGYP GDMYELMKEP QRMLTVRIPV KMDNGSVKVF DATA SEQUENCE TGYRSQHNDA VGPTKGGVRF HPEVNEEKVK ALSIWMTLKC GIANLPYGGG DATA SEQUENCE KGGIICDPRT MSFGELERLS RGYVRAISQI VGPTKDIPAP DVYTNSQIMA DATA SEQUENCE WMMDEYSRLR EFDSPGFITG KPLVLGGSQG RETATAQGVT ICIEEAVKKK DATA SEQUENCE GIKLQNARII IQGFGNAGSF LAKFMHDAGA KVIGISDANG GLYNPDGLDI DATA SEQUENCE PYLLDKRDSF GMVTNLFTDV ITNEELLEKD CDILVPAAIS NQITAKNAHN DATA SEQUENCE IQASIVVERA NGPTTIDATK ILNERGVLLV PDILASAGGV TVSYFEWVQN DATA SEQUENCE NQGYYWSEEE VAEKLRSVMV SSFETIYQTA ATHKVDMRLA AYMTGIRKSA DATA SEQUENCE EASRFRGWV 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 16 N HA 0.000 nan 4.740 nan 0.000 0.220 16 N C 0.000 175.564 175.510 0.090 0.000 1.280 16 N CA 0.000 53.106 53.050 0.093 0.000 0.885 16 N CB 0.000 38.521 38.487 0.057 0.000 1.341 17 L N 0.550 121.830 121.223 0.096 0.000 2.012 17 L HA -0.050 4.288 4.340 -0.003 0.000 0.210 17 L C 1.905 178.893 176.870 0.197 0.000 1.073 17 L CA 1.878 56.785 54.840 0.112 0.000 0.748 17 L CB -0.467 41.638 42.059 0.077 0.000 0.891 17 L HN 0.384 nan 8.230 nan 0.000 0.431 18 F N -0.040 119.927 119.950 0.029 0.000 2.046 18 F HA -0.349 4.176 4.527 -0.003 0.000 0.297 18 F C 2.298 178.113 175.800 0.024 0.000 1.123 18 F CA 1.416 59.428 58.000 0.020 0.000 1.199 18 F CB 0.065 39.060 39.000 -0.007 0.000 0.972 18 F HN -0.007 nan 8.300 nan 0.000 0.474 19 L N 0.158 121.378 121.223 -0.004 0.000 2.046 19 L HA -0.203 4.135 4.340 -0.003 0.000 0.208 19 L C 2.752 179.571 176.870 -0.086 0.000 1.077 19 L CA 2.078 56.854 54.840 -0.106 0.000 0.747 19 L CB -2.280 39.776 42.059 -0.006 0.000 0.896 19 L HN 0.367 nan 8.230 nan 0.000 0.432 20 S N -1.316 114.377 115.700 -0.011 0.000 2.406 20 S HA -0.145 4.323 4.470 -0.003 0.000 0.228 20 S C 1.957 176.553 174.600 -0.007 0.000 1.020 20 S CA 1.435 59.637 58.200 0.005 0.000 0.965 20 S CB -0.559 62.672 63.200 0.050 0.000 0.798 20 S HN 0.394 nan 8.310 nan 0.000 0.488 21 T N 2.464 117.032 114.554 0.023 0.000 2.684 21 T HA -0.135 4.213 4.350 -0.003 0.000 0.267 21 T C 1.975 176.527 174.700 -0.246 0.000 1.036 21 T CA 1.830 63.888 62.100 -0.071 0.000 1.148 21 T CB -0.485 68.426 68.868 0.072 0.000 0.863 21 T HN 0.559 nan 8.240 nan 0.000 0.436 22 Q N 0.226 119.855 119.800 -0.284 0.000 2.170 22 Q HA -0.094 4.244 4.340 -0.003 0.000 0.203 22 Q C 2.580 178.531 176.000 -0.080 0.000 0.976 22 Q CA 1.485 57.170 55.803 -0.197 0.000 0.858 22 Q CB -0.312 28.273 28.738 -0.255 0.000 0.907 22 Q HN 0.485 nan 8.270 nan 0.000 0.433 23 T N 1.085 115.566 114.554 -0.121 0.000 2.777 23 T HA -0.109 4.239 4.350 -0.003 0.000 0.266 23 T C 1.834 176.453 174.700 -0.135 0.000 1.040 23 T CA 0.907 62.935 62.100 -0.119 0.000 1.141 23 T CB -0.177 68.643 68.868 -0.080 0.000 0.868 23 T HN 0.212 nan 8.240 nan 0.000 0.444 24 I N 0.841 121.305 120.570 -0.176 0.000 2.208 24 I HA -0.178 3.990 4.170 -0.003 0.000 0.245 24 I C 2.155 178.127 176.117 -0.241 0.000 1.097 24 I CA 0.997 62.137 61.300 -0.266 0.000 1.363 24 I CB -0.343 37.310 38.000 -0.577 0.000 1.051 24 I HN 0.191 nan 8.210 nan 0.000 0.413 25 I N 0.720 121.156 120.570 -0.223 0.000 2.252 25 I HA -0.275 3.893 4.170 -0.003 0.000 0.245 25 I C 2.479 178.582 176.117 -0.024 0.000 1.102 25 I CA 1.535 62.766 61.300 -0.115 0.000 1.385 25 I CB -1.238 36.729 38.000 -0.056 0.000 1.064 25 I HN 0.261 nan 8.210 nan 0.000 0.414 26 K N 0.540 120.886 120.400 -0.089 0.000 2.097 26 K HA -0.241 4.077 4.320 -0.003 0.000 0.206 26 K C 2.049 178.544 176.600 -0.175 0.000 1.049 26 K CA 1.620 57.723 56.287 -0.305 0.000 0.933 26 K CB 0.134 32.253 32.500 -0.636 0.000 0.717 26 K HN 0.073 nan 8.250 nan 0.000 0.442 27 E N 0.016 120.143 120.200 -0.122 0.000 2.122 27 E HA 0.010 4.358 4.350 -0.003 0.000 0.190 27 E C 1.580 178.163 176.600 -0.029 0.000 0.977 27 E CA 1.059 57.417 56.400 -0.070 0.000 0.820 27 E CB -0.038 29.634 29.700 -0.045 0.000 0.770 27 E HN 0.360 nan 8.360 nan 0.000 0.462 28 A N 0.451 123.259 122.820 -0.020 0.000 1.940 28 A HA -0.154 4.165 4.320 -0.003 0.000 0.219 28 A C 2.197 179.793 177.584 0.021 0.000 1.176 28 A CA 1.325 53.365 52.037 0.006 0.000 0.631 28 A CB -0.671 18.336 19.000 0.011 0.000 0.814 28 A HN 0.323 nan 8.150 nan 0.000 0.446 29 L N -1.514 119.729 121.223 0.033 0.000 2.072 29 L HA -0.119 4.219 4.340 -0.003 0.000 0.205 29 L C 2.842 179.787 176.870 0.125 0.000 1.079 29 L CA 1.161 56.069 54.840 0.112 0.000 0.752 29 L CB -0.420 41.693 42.059 0.090 0.000 0.906 29 L HN 0.327 nan 8.230 nan 0.000 0.436 30 R N 0.081 120.605 120.500 0.041 0.000 2.103 30 R HA -0.229 4.109 4.340 -0.003 0.000 0.242 30 R C 2.293 178.603 176.300 0.018 0.000 1.142 30 R CA 1.542 57.653 56.100 0.017 0.000 0.960 30 R CB -0.196 30.087 30.300 -0.029 0.000 0.858 30 R HN 0.043 nan 8.270 nan 0.000 0.439 31 K N 0.180 120.585 120.400 0.008 0.000 2.148 31 K HA -0.042 4.276 4.320 -0.003 0.000 0.204 31 K C 1.516 178.111 176.600 -0.008 0.000 1.050 31 K CA 0.803 57.089 56.287 -0.001 0.000 0.942 31 K CB 0.006 32.487 32.500 -0.032 0.000 0.724 31 K HN 0.007 nan 8.250 nan 0.000 0.446 32 L N -0.498 120.725 121.223 0.000 0.000 2.478 32 L HA 0.157 4.495 4.340 -0.003 0.000 0.223 32 L C 1.074 177.892 176.870 -0.087 0.000 1.140 32 L CA 1.681 56.514 54.840 -0.011 0.000 0.842 32 L CB -0.811 41.326 42.059 0.130 0.000 0.953 32 L HN 0.530 nan 8.230 nan 0.000 0.452 33 G N -1.923 106.845 108.800 -0.053 0.000 2.130 33 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.216 33 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.216 33 G C -0.036 174.753 174.900 -0.186 0.000 0.999 33 G CA -0.282 44.748 45.100 -0.116 0.000 0.686 33 G HN 0.260 nan 8.290 nan 0.000 0.515 34 Y N 1.315 121.611 120.300 -0.008 0.000 2.301 34 Y HA 0.519 5.067 4.550 -0.003 0.000 0.325 34 Y C -0.655 175.246 175.900 0.001 0.000 1.203 34 Y CA -1.491 56.606 58.100 -0.005 0.000 1.255 34 Y CB 0.819 39.279 38.460 0.000 0.000 1.232 34 Y HN 0.114 nan 8.280 nan 0.000 0.501 35 P HA 0.131 nan 4.420 nan 0.000 0.289 35 P C 0.695 178.065 177.300 0.117 0.000 1.299 35 P CA -0.159 63.003 63.100 0.104 0.000 0.766 35 P CB 0.669 32.414 31.700 0.077 0.000 1.226 36 G N 0.363 109.215 108.800 0.087 0.000 2.422 36 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.218 36 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.218 36 G C 1.011 175.986 174.900 0.126 0.000 1.146 36 G CA 1.139 46.303 45.100 0.107 0.000 0.769 36 G HN 0.642 nan 8.290 nan 0.000 0.547 37 D N 0.677 121.131 120.400 0.089 0.000 2.149 37 D HA -0.188 4.451 4.640 -0.003 0.000 0.198 37 D C 2.137 178.469 176.300 0.054 0.000 0.990 37 D CA 1.302 55.342 54.000 0.067 0.000 0.839 37 D CB -0.615 40.217 40.800 0.053 0.000 0.948 37 D HN 0.282 nan 8.370 nan 0.000 0.460 38 M N -0.581 119.055 119.600 0.061 0.000 2.108 38 M HA -0.147 4.331 4.480 -0.003 0.000 0.261 38 M C 2.067 178.370 176.300 0.006 0.000 1.066 38 M CA 1.339 56.630 55.300 -0.014 0.000 1.107 38 M CB -0.814 31.711 32.600 -0.124 0.000 1.356 38 M HN 0.230 nan 8.290 nan 0.000 0.406 39 Y N 0.438 120.716 120.300 -0.037 0.000 2.200 39 Y HA -0.163 4.385 4.550 -0.003 0.000 0.290 39 Y C 1.931 177.816 175.900 -0.025 0.000 1.137 39 Y CA 1.722 59.798 58.100 -0.039 0.000 1.163 39 Y CB -0.116 38.322 38.460 -0.036 0.000 0.988 39 Y HN 0.251 nan 8.280 nan 0.000 0.518 40 E N 0.482 120.618 120.200 -0.106 0.000 2.160 40 E HA -0.227 4.121 4.350 -0.003 0.000 0.195 40 E C 2.260 178.756 176.600 -0.173 0.000 0.991 40 E CA 0.937 57.231 56.400 -0.177 0.000 0.810 40 E CB -0.556 29.120 29.700 -0.040 0.000 0.742 40 E HN 0.483 nan 8.360 nan 0.000 0.466 41 L N -0.056 121.102 121.223 -0.108 0.000 2.109 41 L HA -0.073 4.265 4.340 -0.003 0.000 0.207 41 L C 1.817 178.633 176.870 -0.090 0.000 1.086 41 L CA 1.187 55.982 54.840 -0.074 0.000 0.760 41 L CB -0.194 41.856 42.059 -0.015 0.000 0.910 41 L HN 0.138 nan 8.230 nan 0.000 0.437 42 M N -0.142 119.387 119.600 -0.119 0.000 2.541 42 M HA -0.057 4.421 4.480 -0.003 0.000 0.252 42 M C 1.942 178.226 176.300 -0.028 0.000 1.125 42 M CA 0.757 56.052 55.300 -0.009 0.000 1.091 42 M CB -0.574 32.025 32.600 -0.002 0.000 1.420 42 M HN 0.318 nan 8.290 nan 0.000 0.486 43 K N -0.466 119.743 120.400 -0.320 0.000 2.228 43 K HA 0.056 4.374 4.320 -0.003 0.000 0.202 43 K C 0.383 176.898 176.600 -0.143 0.000 1.051 43 K CA 0.760 56.785 56.287 -0.438 0.000 0.960 43 K CB 0.449 32.398 32.500 -0.917 0.000 0.743 43 K HN 0.067 nan 8.250 nan 0.000 0.458 44 E N 1.445 121.636 120.200 -0.014 0.000 2.299 44 E HA 0.383 4.731 4.350 -0.003 0.000 0.265 44 E C -2.649 174.051 176.600 0.168 0.000 0.911 44 E CA -2.630 53.853 56.400 0.137 0.000 0.789 44 E CB 1.932 31.683 29.700 0.085 0.000 1.246 44 E HN 0.035 nan 8.360 nan 0.000 0.427 45 P HA 0.132 nan 4.420 nan 0.000 0.277 45 P C 0.393 177.722 177.300 0.047 0.000 1.240 45 P CA -0.078 63.122 63.100 0.167 0.000 0.798 45 P CB 1.351 33.135 31.700 0.141 0.000 0.979 46 Q N 1.126 120.926 119.800 0.000 0.000 2.045 46 Q HA -0.148 4.190 4.340 -0.003 0.000 0.206 46 Q C 0.363 176.339 176.000 -0.040 0.000 0.991 46 Q CA 1.633 57.400 55.803 -0.060 0.000 0.851 46 Q CB 0.159 28.844 28.738 -0.089 0.000 0.911 46 Q HN 0.432 nan 8.270 nan 0.000 0.418 47 R N -0.609 119.886 120.500 -0.009 0.000 2.686 47 R HA 0.468 4.806 4.340 -0.003 0.000 0.286 47 R C -1.094 175.221 176.300 0.024 0.000 0.969 47 R CA -0.588 55.513 56.100 0.001 0.000 0.898 47 R CB 1.767 32.067 30.300 -0.000 0.000 1.183 47 R HN 0.075 nan 8.270 nan 0.000 0.456 48 M N 3.721 123.336 119.600 0.024 0.000 2.165 48 M HA 0.355 4.833 4.480 -0.003 0.000 0.283 48 M C -1.773 174.560 176.300 0.055 0.000 0.978 48 M CA -0.569 54.756 55.300 0.042 0.000 0.948 48 M CB 1.833 34.445 32.600 0.021 0.000 1.599 48 M HN 0.530 nan 8.290 nan 0.000 0.450 49 L N 4.013 125.283 121.223 0.079 0.000 2.313 49 L HA 0.619 4.957 4.340 -0.003 0.000 0.283 49 L C -0.374 176.563 176.870 0.112 0.000 1.013 49 L CA -0.074 54.806 54.840 0.067 0.000 0.816 49 L CB 1.880 43.960 42.059 0.035 0.000 1.236 49 L HN 0.823 nan 8.230 nan 0.000 0.419 50 T N 3.998 118.604 114.554 0.087 0.000 2.807 50 T HA 0.646 4.994 4.350 -0.003 0.000 0.279 50 T C -0.522 174.161 174.700 -0.029 0.000 0.993 50 T CA -0.529 61.599 62.100 0.047 0.000 0.970 50 T CB 1.365 70.318 68.868 0.141 0.000 0.950 50 T HN 0.436 nan 8.240 nan 0.000 0.441 51 V N 1.920 121.785 119.914 -0.082 0.000 3.046 51 V HA 0.934 5.052 4.120 -0.003 0.000 0.316 51 V C -0.746 175.310 176.094 -0.063 0.000 1.104 51 V CA -1.372 60.896 62.300 -0.053 0.000 1.006 51 V CB 1.951 33.753 31.823 -0.035 0.000 1.058 51 V HN 0.835 nan 8.190 nan 0.000 0.440 52 R N 1.730 122.213 120.500 -0.028 0.000 2.409 52 R HA 0.772 5.110 4.340 -0.003 0.000 0.313 52 R C -1.223 175.088 176.300 0.019 0.000 0.953 52 R CA -0.758 55.334 56.100 -0.013 0.000 0.849 52 R CB 1.110 31.397 30.300 -0.021 0.000 1.171 52 R HN 0.892 nan 8.270 nan 0.000 0.458 53 I N 5.861 126.468 120.570 0.061 0.000 2.448 53 I HA 0.383 4.551 4.170 -0.003 0.000 0.281 53 I C -2.178 174.016 176.117 0.128 0.000 1.027 53 I CA -2.067 59.286 61.300 0.088 0.000 1.111 53 I CB 2.289 40.355 38.000 0.109 0.000 1.236 53 I HN 0.341 nan 8.210 nan 0.000 0.452 54 P HA 0.251 nan 4.420 nan 0.000 0.281 54 P C -0.776 176.581 177.300 0.094 0.000 1.252 54 P CA -0.249 62.896 63.100 0.075 0.000 0.778 54 P CB 1.752 33.469 31.700 0.029 0.000 0.895 55 V N 3.987 123.986 119.914 0.140 0.000 2.577 55 V HA 0.279 4.397 4.120 -0.003 0.000 0.303 55 V C 0.383 176.530 176.094 0.088 0.000 1.042 55 V CA -0.899 61.469 62.300 0.114 0.000 0.872 55 V CB 2.277 34.197 31.823 0.161 0.000 0.998 55 V HN 0.431 nan 8.190 nan 0.000 0.423 56 K N 5.276 125.698 120.400 0.037 0.000 2.378 56 K HA 0.333 4.651 4.320 -0.003 0.000 0.288 56 K C -0.389 176.226 176.600 0.025 0.000 1.057 56 K CA -0.197 56.102 56.287 0.020 0.000 0.971 56 K CB 0.558 33.058 32.500 0.001 0.000 0.975 56 K HN 0.518 nan 8.250 nan 0.000 0.475 57 M N 2.513 122.132 119.600 0.031 0.000 2.359 57 M HA 0.072 4.550 4.480 -0.003 0.000 0.322 57 M C 1.089 177.396 176.300 0.012 0.000 1.166 57 M CA -0.327 54.992 55.300 0.033 0.000 1.067 57 M CB 0.429 33.056 32.600 0.044 0.000 1.523 57 M HN 0.417 nan 8.290 nan 0.000 0.467 58 D N 1.552 121.957 120.400 0.008 0.000 2.172 58 D HA -0.185 4.454 4.640 -0.003 0.000 0.196 58 D C 1.224 177.523 176.300 -0.002 0.000 0.999 58 D CA 1.583 55.583 54.000 -0.000 0.000 0.856 58 D CB -0.321 40.478 40.800 -0.001 0.000 0.934 58 D HN 0.645 nan 8.370 nan 0.000 0.453 59 N N -0.026 118.674 118.700 -0.001 0.000 2.501 59 N HA -0.017 4.721 4.740 -0.003 0.000 0.195 59 N C 1.348 176.855 175.510 -0.005 0.000 1.213 59 N CA 1.158 54.205 53.050 -0.004 0.000 0.864 59 N CB 0.021 38.505 38.487 -0.005 0.000 0.999 59 N HN 0.233 nan 8.380 nan 0.000 0.454 60 G N -0.626 108.172 108.800 -0.004 0.000 2.225 60 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.254 60 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.254 60 G C 0.239 175.135 174.900 -0.006 0.000 0.988 60 G CA 0.632 45.728 45.100 -0.006 0.000 0.625 60 G HN 0.878 nan 8.290 nan 0.000 0.527 61 S N -0.837 114.859 115.700 -0.006 0.000 2.655 61 S HA 0.716 5.184 4.470 -0.003 0.000 0.265 61 S C 0.024 174.620 174.600 -0.006 0.000 1.240 61 S CA -0.097 58.096 58.200 -0.011 0.000 0.986 61 S CB 2.375 65.565 63.200 -0.017 0.000 0.985 61 S HN 1.048 nan 8.310 nan 0.000 0.562 62 V N 1.247 121.153 119.914 -0.013 0.000 2.409 62 V HA 0.523 4.641 4.120 -0.003 0.000 0.291 62 V C -0.100 175.973 176.094 -0.034 0.000 1.020 62 V CA -0.678 61.617 62.300 -0.008 0.000 0.848 62 V CB 1.288 33.106 31.823 -0.009 0.000 0.990 62 V HN 0.941 nan 8.190 nan 0.000 0.430 63 K N 3.709 124.089 120.400 -0.032 0.000 2.274 63 K HA 0.665 4.983 4.320 -0.003 0.000 0.262 63 K C -1.126 175.379 176.600 -0.158 0.000 0.961 63 K CA -0.572 55.620 56.287 -0.159 0.000 0.833 63 K CB 1.870 34.212 32.500 -0.264 0.000 1.102 63 K HN 0.498 nan 8.250 nan 0.000 0.436 64 V N 5.727 125.511 119.914 -0.216 0.000 2.353 64 V HA 0.277 4.395 4.120 -0.003 0.000 0.264 64 V C -0.310 175.624 176.094 -0.266 0.000 1.049 64 V CA -0.582 61.639 62.300 -0.131 0.000 0.896 64 V CB -0.408 31.363 31.823 -0.087 0.000 1.025 64 V HN 0.570 nan 8.190 nan 0.000 0.475 65 F N 2.003 121.914 119.950 -0.065 0.000 2.371 65 F HA 0.437 4.962 4.527 -0.003 0.000 0.329 65 F C 1.141 176.882 175.800 -0.098 0.000 1.107 65 F CA -0.160 57.789 58.000 -0.085 0.000 1.137 65 F CB 1.006 39.939 39.000 -0.112 0.000 1.214 65 F HN 0.309 nan 8.300 nan 0.000 0.536 66 T N 1.567 116.144 114.554 0.040 0.000 2.767 66 T HA 0.605 4.953 4.350 -0.003 0.000 0.284 66 T C 0.169 174.733 174.700 -0.228 0.000 0.973 66 T CA -0.638 61.386 62.100 -0.127 0.000 0.996 66 T CB 1.014 69.782 68.868 -0.167 0.000 0.927 66 T HN 0.831 nan 8.240 nan 0.000 0.456 67 G N 1.989 110.614 108.800 -0.292 0.000 2.482 67 G HA2 0.691 4.649 3.960 -0.003 0.000 0.317 67 G HA3 0.691 4.649 3.960 -0.003 0.000 0.317 67 G C -1.932 172.781 174.900 -0.312 0.000 1.241 67 G CA -0.591 44.439 45.100 -0.116 0.000 0.967 67 G HN 0.582 nan 8.290 nan 0.000 0.482 68 Y N -0.364 120.104 120.300 0.281 0.000 2.545 68 Y HA 0.783 5.331 4.550 -0.003 0.000 0.348 68 Y C 0.164 176.206 175.900 0.236 0.000 1.002 68 Y CA -1.135 57.077 58.100 0.186 0.000 1.039 68 Y CB 2.969 41.493 38.460 0.107 0.000 1.271 68 Y HN 0.609 nan 8.280 nan 0.000 0.467 69 R N 1.034 121.719 120.500 0.308 0.000 2.510 69 R HA 0.581 4.919 4.340 -0.003 0.000 0.287 69 R C -1.668 174.717 176.300 0.143 0.000 1.084 69 R CA -0.334 55.896 56.100 0.217 0.000 0.934 69 R CB 1.786 32.166 30.300 0.134 0.000 1.201 69 R HN 0.622 nan 8.270 nan 0.000 0.431 70 S N 3.068 118.838 115.700 0.116 0.000 2.451 70 S HA 0.448 4.916 4.470 -0.003 0.000 0.301 70 S C -1.145 173.502 174.600 0.077 0.000 1.116 70 S CA -0.534 57.713 58.200 0.078 0.000 1.093 70 S CB 0.832 64.062 63.200 0.050 0.000 1.017 70 S HN 0.624 nan 8.310 nan 0.000 0.482 71 Q N 3.516 123.361 119.800 0.074 0.000 2.394 71 Q HA 0.243 4.581 4.340 -0.003 0.000 0.261 71 Q C 0.487 176.542 176.000 0.093 0.000 1.023 71 Q CA -0.602 55.242 55.803 0.069 0.000 0.720 71 Q CB 1.303 30.066 28.738 0.041 0.000 1.241 71 Q HN 0.901 nan 8.270 nan 0.000 0.483 72 H N 2.798 121.878 119.070 0.016 0.000 2.317 72 H HA 0.085 4.639 4.556 -0.003 0.000 0.304 72 H C -0.114 175.231 175.328 0.030 0.000 1.067 72 H CA 0.899 56.957 56.048 0.018 0.000 1.352 72 H CB 0.847 30.616 29.762 0.011 0.000 1.398 72 H HN 0.488 nan 8.280 nan 0.000 0.510 73 N N 0.557 119.112 118.700 -0.241 0.000 2.600 73 N HA -0.032 4.706 4.740 -0.003 0.000 0.272 73 N C -1.721 173.783 175.510 -0.011 0.000 1.095 73 N CA -0.170 52.759 53.050 -0.203 0.000 0.993 73 N CB 1.728 39.937 38.487 -0.463 0.000 1.603 73 N HN 0.407 nan 8.380 nan 0.000 0.526 74 D N 2.410 122.882 120.400 0.120 0.000 2.559 74 D HA 0.236 4.874 4.640 -0.003 0.000 0.234 74 D C 1.234 177.632 176.300 0.164 0.000 1.226 74 D CA -0.303 53.775 54.000 0.129 0.000 0.830 74 D CB 0.239 41.117 40.800 0.131 0.000 1.028 74 D HN 0.438 nan 8.370 nan 0.000 0.492 75 A N 0.254 123.131 122.820 0.095 0.000 1.917 75 A HA -0.161 4.157 4.320 -0.003 0.000 0.219 75 A C 2.092 179.599 177.584 -0.128 0.000 1.182 75 A CA 1.784 53.676 52.037 -0.242 0.000 0.633 75 A CB -0.635 18.059 19.000 -0.511 0.000 0.819 75 A HN 0.235 nan 8.150 nan 0.000 0.448 76 V N -1.952 117.928 119.914 -0.056 0.000 2.788 76 V HA 0.383 4.501 4.120 -0.003 0.000 0.251 76 V C 1.299 177.404 176.094 0.019 0.000 1.068 76 V CA 1.166 63.449 62.300 -0.028 0.000 1.090 76 V CB -0.424 31.384 31.823 -0.025 0.000 0.710 76 V HN 0.940 nan 8.190 nan 0.000 0.467 77 G N -0.646 108.188 108.800 0.057 0.000 2.325 77 G HA2 0.319 4.277 3.960 -0.003 0.000 0.295 77 G HA3 0.319 4.277 3.960 -0.003 0.000 0.295 77 G C -3.336 171.630 174.900 0.110 0.000 1.274 77 G CA -0.587 44.576 45.100 0.105 0.000 0.857 77 G HN -0.082 nan 8.290 nan 0.000 0.499 78 P HA 0.296 nan 4.420 nan 0.000 0.272 78 P C 0.446 177.708 177.300 -0.064 0.000 1.240 78 P CA 0.113 63.238 63.100 0.042 0.000 0.791 78 P CB 0.341 32.055 31.700 0.023 0.000 0.978 79 T N -1.539 112.961 114.554 -0.089 0.000 2.910 79 T HA 0.485 4.833 4.350 -0.003 0.000 0.293 79 T C -0.158 174.347 174.700 -0.325 0.000 1.015 79 T CA -0.455 61.565 62.100 -0.132 0.000 1.094 79 T CB 0.664 69.509 68.868 -0.039 0.000 0.968 79 T HN 0.258 nan 8.240 nan 0.000 0.521 80 K N 0.371 120.549 120.400 -0.370 0.000 2.443 80 K HA 0.708 5.026 4.320 -0.003 0.000 0.252 80 K C -0.506 175.943 176.600 -0.251 0.000 0.933 80 K CA -0.153 55.826 56.287 -0.514 0.000 0.792 80 K CB 1.631 33.562 32.500 -0.949 0.000 1.185 80 K HN 1.242 nan 8.250 nan 0.000 0.425 81 G N 1.091 109.771 108.800 -0.200 0.000 2.384 81 G HA2 0.409 4.367 3.960 -0.003 0.000 0.300 81 G HA3 0.409 4.367 3.960 -0.003 0.000 0.300 81 G C -0.667 174.181 174.900 -0.086 0.000 1.582 81 G CA -0.415 44.621 45.100 -0.107 0.000 0.875 81 G HN 0.733 nan 8.290 nan 0.000 0.628 82 G N -1.376 107.381 108.800 -0.071 0.000 2.634 82 G HA2 0.599 4.557 3.960 -0.003 0.000 0.255 82 G HA3 0.599 4.557 3.960 -0.003 0.000 0.255 82 G C -0.213 174.660 174.900 -0.045 0.000 1.205 82 G CA -0.071 44.983 45.100 -0.077 0.000 0.884 82 G HN 1.349 nan 8.290 nan 0.000 0.549 83 V N 0.796 120.664 119.914 -0.077 0.000 2.409 83 V HA 0.454 4.572 4.120 -0.003 0.000 0.291 83 V C 0.184 176.204 176.094 -0.124 0.000 1.020 83 V CA -0.854 61.408 62.300 -0.063 0.000 0.848 83 V CB 1.298 33.065 31.823 -0.094 0.000 0.990 83 V HN 0.700 nan 8.190 nan 0.000 0.430 84 R N 4.037 124.527 120.500 -0.016 0.000 2.368 84 R HA 0.594 4.932 4.340 -0.003 0.000 0.302 84 R C -1.033 175.428 176.300 0.269 0.000 1.002 84 R CA -0.249 55.867 56.100 0.026 0.000 0.929 84 R CB 1.509 31.830 30.300 0.035 0.000 1.073 84 R HN 0.644 nan 8.270 nan 0.000 0.464 85 F N 3.569 123.545 119.950 0.043 0.000 2.361 85 F HA 0.339 4.865 4.527 -0.003 0.000 0.364 85 F C 0.499 176.447 175.800 0.247 0.000 1.117 85 F CA -0.648 57.409 58.000 0.094 0.000 1.071 85 F CB 1.091 40.138 39.000 0.080 0.000 1.188 85 F HN 0.381 nan 8.300 nan 0.000 0.464 86 H N 5.335 124.565 119.070 0.266 0.000 3.094 86 H HA 0.144 4.698 4.556 -0.003 0.000 0.335 86 H C -2.426 172.997 175.328 0.159 0.000 1.254 86 H CA -1.237 54.940 56.048 0.215 0.000 1.240 86 H CB 3.202 33.029 29.762 0.107 0.000 1.936 86 H HN 0.162 nan 8.280 nan 0.000 0.536 87 P HA -0.002 nan 4.420 nan 0.000 0.229 87 P C 0.397 177.826 177.300 0.216 0.000 1.160 87 P CA 0.935 64.090 63.100 0.091 0.000 0.777 87 P CB 0.472 32.160 31.700 -0.020 0.000 0.814 88 E N -0.528 119.953 120.200 0.468 0.000 2.479 88 E HA 0.089 4.437 4.350 -0.003 0.000 0.193 88 E C 0.239 176.935 176.600 0.161 0.000 1.049 88 E CA -0.291 56.278 56.400 0.281 0.000 0.870 88 E CB 0.181 30.028 29.700 0.244 0.000 0.944 88 E HN -0.004 nan 8.360 nan 0.000 0.492 89 V N 3.242 123.277 119.914 0.202 0.000 2.720 89 V HA -0.115 4.003 4.120 -0.003 0.000 0.307 89 V C 0.121 176.288 176.094 0.123 0.000 1.071 89 V CA 0.622 63.007 62.300 0.141 0.000 1.199 89 V CB -0.214 31.742 31.823 0.221 0.000 0.900 89 V HN 0.446 nan 8.190 nan 0.000 0.494 90 N N 1.583 120.274 118.700 -0.015 0.000 2.732 90 N HA 0.290 5.028 4.740 -0.003 0.000 0.259 90 N C 0.417 175.609 175.510 -0.531 0.000 1.402 90 N CA -0.654 52.299 53.050 -0.161 0.000 0.829 90 N CB 1.254 39.689 38.487 -0.086 0.000 1.495 90 N HN 0.435 nan 8.380 nan 0.000 0.511 91 E N -0.069 119.657 120.200 -0.790 0.000 2.058 91 E HA -0.252 4.096 4.350 -0.003 0.000 0.194 91 E C 0.909 177.194 176.600 -0.525 0.000 0.997 91 E CA 1.500 57.368 56.400 -0.886 0.000 0.801 91 E CB 0.009 29.352 29.700 -0.595 0.000 0.746 91 E HN 0.692 nan 8.360 nan 0.000 0.450 92 E N 0.127 120.071 120.200 -0.427 0.000 2.077 92 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 92 E C 2.105 178.523 176.600 -0.302 0.000 0.989 92 E CA 1.066 57.176 56.400 -0.484 0.000 0.800 92 E CB 0.101 29.595 29.700 -0.343 0.000 0.746 92 E HN 0.187 nan 8.360 nan 0.000 0.452 93 K N 0.161 120.446 120.400 -0.192 0.000 2.032 93 K HA -0.148 4.170 4.320 -0.003 0.000 0.209 93 K C 2.151 178.700 176.600 -0.085 0.000 1.048 93 K CA 1.346 57.573 56.287 -0.099 0.000 0.927 93 K CB -0.106 32.338 32.500 -0.094 0.000 0.712 93 K HN 0.006 nan 8.250 nan 0.000 0.441 94 V N 2.034 121.858 119.914 -0.149 0.000 2.307 94 V HA -0.244 3.874 4.120 -0.003 0.000 0.245 94 V C 2.107 178.164 176.094 -0.061 0.000 1.045 94 V CA 1.638 63.883 62.300 -0.091 0.000 1.024 94 V CB -0.421 31.335 31.823 -0.112 0.000 0.651 94 V HN 0.298 nan 8.190 nan 0.000 0.449 95 K N 0.596 120.911 120.400 -0.141 0.000 2.001 95 K HA -0.220 4.098 4.320 -0.003 0.000 0.214 95 K C 2.384 179.026 176.600 0.070 0.000 1.050 95 K CA 1.722 57.953 56.287 -0.092 0.000 0.934 95 K CB -0.669 31.628 32.500 -0.338 0.000 0.718 95 K HN 0.445 nan 8.250 nan 0.000 0.443 96 A N 1.875 124.798 122.820 0.172 0.000 1.884 96 A HA -0.208 4.110 4.320 -0.003 0.000 0.219 96 A C 2.250 180.010 177.584 0.292 0.000 1.197 96 A CA 1.719 53.955 52.037 0.332 0.000 0.637 96 A CB -0.932 18.283 19.000 0.358 0.000 0.827 96 A HN 0.225 nan 8.150 nan 0.000 0.450 97 L N 0.354 121.690 121.223 0.189 0.000 2.141 97 L HA -0.167 4.172 4.340 -0.003 0.000 0.209 97 L C 3.008 179.964 176.870 0.144 0.000 1.094 97 L CA 1.408 56.357 54.840 0.181 0.000 0.763 97 L CB -0.459 41.630 42.059 0.049 0.000 0.908 97 L HN 0.669 nan 8.230 nan 0.000 0.437 98 S N 0.237 115.981 115.700 0.074 0.000 2.383 98 S HA -0.159 4.310 4.470 -0.003 0.000 0.227 98 S C 1.923 176.502 174.600 -0.036 0.000 1.026 98 S CA 0.888 59.116 58.200 0.046 0.000 0.981 98 S CB -0.627 62.610 63.200 0.062 0.000 0.818 98 S HN 0.371 nan 8.310 nan 0.000 0.472 99 I N -0.268 120.184 120.570 -0.196 0.000 2.208 99 I HA -0.159 4.009 4.170 -0.003 0.000 0.245 99 I C 2.428 178.356 176.117 -0.316 0.000 1.097 99 I CA 1.521 62.512 61.300 -0.515 0.000 1.363 99 I CB -0.491 37.164 38.000 -0.574 0.000 1.051 99 I HN 0.328 nan 8.210 nan 0.000 0.413 100 W N 0.021 121.242 121.300 -0.133 0.000 2.338 100 W HA -0.217 4.441 4.660 -0.003 0.000 0.304 100 W C 2.691 179.183 176.519 -0.046 0.000 1.212 100 W CA 0.813 58.105 57.345 -0.087 0.000 1.264 100 W CB -0.350 29.068 29.460 -0.071 0.000 1.142 100 W HN 0.035 nan 8.180 nan 0.000 0.512 101 M N -0.303 119.389 119.600 0.154 0.000 2.108 101 M HA -0.192 4.286 4.480 -0.003 0.000 0.261 101 M C 1.916 178.255 176.300 0.065 0.000 1.066 101 M CA 1.891 57.246 55.300 0.090 0.000 1.107 101 M CB -1.833 30.797 32.600 0.051 0.000 1.356 101 M HN -0.073 nan 8.290 nan 0.000 0.406 102 T N 1.459 116.050 114.554 0.061 0.000 2.720 102 T HA -0.139 4.209 4.350 -0.003 0.000 0.268 102 T C 1.951 176.669 174.700 0.030 0.000 1.037 102 T CA 1.194 63.347 62.100 0.088 0.000 1.144 102 T CB -0.287 68.726 68.868 0.241 0.000 0.864 102 T HN 0.348 nan 8.240 nan 0.000 0.444 103 L N 0.234 121.442 121.223 -0.026 0.000 2.056 103 L HA -0.045 4.293 4.340 -0.003 0.000 0.207 103 L C 2.641 179.540 176.870 0.048 0.000 1.078 103 L CA 1.287 56.112 54.840 -0.024 0.000 0.749 103 L CB -0.511 41.473 42.059 -0.125 0.000 0.901 103 L HN 0.202 nan 8.230 nan 0.000 0.433 104 K N -0.330 120.119 120.400 0.083 0.000 2.063 104 K HA -0.174 4.144 4.320 -0.003 0.000 0.208 104 K C 2.259 178.886 176.600 0.045 0.000 1.048 104 K CA 1.689 58.027 56.287 0.084 0.000 0.928 104 K CB -0.421 32.137 32.500 0.096 0.000 0.713 104 K HN 0.341 nan 8.250 nan 0.000 0.442 105 C N 0.339 119.662 119.300 0.039 0.000 2.413 105 C HA -0.105 4.353 4.460 -0.003 0.000 0.277 105 C C 2.829 177.811 174.990 -0.014 0.000 1.228 105 C CA 1.174 60.203 59.018 0.019 0.000 1.731 105 C CB -1.416 26.356 27.740 0.053 0.000 2.042 105 C HN 0.720 nan 8.230 nan 0.000 0.468 106 G N 0.114 108.915 108.800 0.003 0.000 2.469 106 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.220 106 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.220 106 G C 1.476 176.376 174.900 0.001 0.000 1.136 106 G CA 1.002 46.100 45.100 -0.002 0.000 0.759 106 G HN 0.569 nan 8.290 nan 0.000 0.562 107 I N 0.936 121.515 120.570 0.016 0.000 2.286 107 I HA -0.021 4.147 4.170 -0.003 0.000 0.245 107 I C 2.908 179.034 176.117 0.016 0.000 1.104 107 I CA 0.944 62.258 61.300 0.023 0.000 1.397 107 I CB 0.035 38.062 38.000 0.046 0.000 1.072 107 I HN 0.226 nan 8.210 nan 0.000 0.417 108 A N -0.036 122.784 122.820 -0.000 0.000 2.278 108 A HA -0.000 4.318 4.320 -0.003 0.000 0.212 108 A C 0.947 178.503 177.584 -0.047 0.000 1.213 108 A CA 0.211 52.239 52.037 -0.015 0.000 0.840 108 A CB -0.492 18.487 19.000 -0.035 0.000 0.866 108 A HN 0.561 nan 8.150 nan 0.000 0.489 109 N N -0.904 117.764 118.700 -0.052 0.000 2.740 109 N HA -0.137 4.601 4.740 -0.003 0.000 0.248 109 N C -0.569 174.832 175.510 -0.181 0.000 1.062 109 N CA 0.612 53.619 53.050 -0.072 0.000 0.704 109 N CB -1.926 36.547 38.487 -0.023 0.000 0.968 109 N HN 0.522 nan 8.380 nan 0.000 0.547 110 L N 0.227 121.286 121.223 -0.273 0.000 2.395 110 L HA 0.398 4.736 4.340 -0.003 0.000 0.269 110 L C -1.164 175.416 176.870 -0.483 0.000 1.133 110 L CA -1.638 52.844 54.840 -0.597 0.000 0.812 110 L CB 0.607 42.299 42.059 -0.612 0.000 1.125 110 L HN 0.063 nan 8.230 nan 0.000 0.452 111 P HA 0.108 nan 4.420 nan 0.000 0.225 111 P C -1.339 175.828 177.300 -0.222 0.000 1.768 111 P CA 0.276 63.189 63.100 -0.312 0.000 0.943 111 P CB -0.236 31.371 31.700 -0.155 0.000 1.936 112 Y N -0.510 119.682 120.300 -0.179 0.000 2.588 112 Y HA 0.639 5.187 4.550 -0.003 0.000 0.343 112 Y C 0.842 176.678 175.900 -0.108 0.000 1.065 112 Y CA -1.367 56.625 58.100 -0.180 0.000 1.038 112 Y CB 1.481 39.797 38.460 -0.239 0.000 1.297 112 Y HN 0.045 nan 8.280 nan 0.000 0.467 113 G N -0.557 108.294 108.800 0.086 0.000 2.667 113 G HA2 0.543 4.501 3.960 -0.003 0.000 0.310 113 G HA3 0.543 4.501 3.960 -0.003 0.000 0.310 113 G C -0.570 174.343 174.900 0.021 0.000 1.259 113 G CA -0.763 44.364 45.100 0.044 0.000 1.019 113 G HN 0.819 nan 8.290 nan 0.000 0.496 114 G N -1.262 107.584 108.800 0.077 0.000 2.353 114 G HA2 0.583 4.541 3.960 -0.003 0.000 0.284 114 G HA3 0.583 4.541 3.960 -0.003 0.000 0.284 114 G C 0.034 174.971 174.900 0.062 0.000 1.172 114 G CA 0.327 45.470 45.100 0.072 0.000 0.854 114 G HN 0.881 nan 8.290 nan 0.000 0.485 115 G N 0.310 109.110 108.800 0.000 0.000 2.574 115 G HA2 0.660 4.618 3.960 -0.003 0.000 0.299 115 G HA3 0.660 4.618 3.960 -0.003 0.000 0.299 115 G C -1.371 173.537 174.900 0.013 0.000 1.298 115 G CA -0.759 44.348 45.100 0.012 0.000 0.952 115 G HN 0.697 nan 8.290 nan 0.000 0.477 116 K N -0.878 119.549 120.400 0.043 0.000 2.578 116 K HA 0.672 4.991 4.320 -0.003 0.000 0.269 116 K C -0.437 176.227 176.600 0.106 0.000 0.941 116 K CA -0.136 56.182 56.287 0.052 0.000 0.847 116 K CB 1.873 34.398 32.500 0.043 0.000 1.397 116 K HN 1.092 nan 8.250 nan 0.000 0.422 117 G N -0.071 108.808 108.800 0.131 0.000 2.642 117 G HA2 0.779 4.737 3.960 -0.003 0.000 0.293 117 G HA3 0.779 4.737 3.960 -0.003 0.000 0.293 117 G C -1.097 173.911 174.900 0.180 0.000 1.341 117 G CA -0.617 44.623 45.100 0.234 0.000 0.916 117 G HN 0.740 nan 8.290 nan 0.000 0.474 118 G N -0.873 108.076 108.800 0.248 0.000 2.742 118 G HA2 0.566 4.524 3.960 -0.003 0.000 0.296 118 G HA3 0.566 4.524 3.960 -0.003 0.000 0.296 118 G C -1.361 173.648 174.900 0.182 0.000 1.436 118 G CA -0.654 44.574 45.100 0.213 0.000 0.928 118 G HN 0.683 nan 8.290 nan 0.000 0.520 119 I N 1.320 121.950 120.570 0.100 0.000 2.433 119 I HA 0.375 4.543 4.170 -0.003 0.000 0.292 119 I C -0.130 176.033 176.117 0.077 0.000 1.001 119 I CA -0.886 60.396 61.300 -0.030 0.000 1.119 119 I CB 2.380 40.143 38.000 -0.394 0.000 1.289 119 I HN 0.266 nan 8.210 nan 0.000 0.438 120 I N 6.468 127.114 120.570 0.127 0.000 2.389 120 I HA 0.174 4.342 4.170 -0.003 0.000 0.295 120 I C 0.085 176.317 176.117 0.192 0.000 1.117 120 I CA 0.148 61.550 61.300 0.170 0.000 1.317 120 I CB -0.212 37.886 38.000 0.164 0.000 1.431 120 I HN 0.715 nan 8.210 nan 0.000 0.521 121 C N 2.582 121.974 119.300 0.154 0.000 3.275 121 C HA 0.474 4.932 4.460 -0.003 0.000 0.340 121 C C -1.188 173.863 174.990 0.101 0.000 1.366 121 C CA -0.950 58.172 59.018 0.174 0.000 1.227 121 C CB 1.985 29.719 27.740 -0.010 0.000 1.512 121 C HN 0.657 nan 8.230 nan 0.000 0.461 122 D N 1.789 122.241 120.400 0.086 0.000 2.438 122 D HA 0.425 5.063 4.640 -0.003 0.000 0.257 122 D C -1.346 174.966 176.300 0.020 0.000 1.148 122 D CA -1.638 52.380 54.000 0.030 0.000 0.902 122 D CB 1.604 42.403 40.800 -0.002 0.000 1.062 122 D HN 0.469 nan 8.370 nan 0.000 0.518 123 P HA -0.135 nan 4.420 nan 0.000 0.221 123 P C 1.067 178.338 177.300 -0.048 0.000 1.145 123 P CA 0.625 63.748 63.100 0.038 0.000 0.795 123 P CB 0.408 32.194 31.700 0.142 0.000 0.775 124 R N -0.127 120.287 120.500 -0.143 0.000 2.237 124 R HA -0.012 4.326 4.340 -0.003 0.000 0.219 124 R C 1.728 177.987 176.300 -0.068 0.000 1.080 124 R CA 1.700 57.711 56.100 -0.148 0.000 0.995 124 R CB -0.837 29.350 30.300 -0.189 0.000 0.875 124 R HN 0.335 nan 8.270 nan 0.000 0.462 125 T N -2.827 111.705 114.554 -0.036 0.000 3.176 125 T HA 0.347 4.696 4.350 -0.003 0.000 0.263 125 T C 0.453 175.155 174.700 0.004 0.000 1.021 125 T CA -0.275 61.815 62.100 -0.017 0.000 0.905 125 T CB 0.169 69.032 68.868 -0.008 0.000 1.057 125 T HN -0.101 nan 8.240 nan 0.000 0.558 126 M N 2.212 121.821 119.600 0.016 0.000 2.528 126 M HA 0.521 4.999 4.480 -0.003 0.000 0.321 126 M C 0.168 176.498 176.300 0.049 0.000 1.153 126 M CA -0.900 54.422 55.300 0.038 0.000 0.951 126 M CB 2.489 35.116 32.600 0.045 0.000 1.705 126 M HN 0.262 nan 8.290 nan 0.000 0.451 127 S N 0.802 116.530 115.700 0.046 0.000 2.614 127 S HA 0.323 4.791 4.470 -0.003 0.000 0.265 127 S C 0.833 175.575 174.600 0.236 0.000 1.303 127 S CA -0.631 57.603 58.200 0.057 0.000 1.000 127 S CB 0.506 63.717 63.200 0.018 0.000 0.935 127 S HN 0.551 nan 8.310 nan 0.000 0.551 128 F N 1.624 121.618 119.950 0.074 0.000 2.087 128 F HA -0.020 4.505 4.527 -0.003 0.000 0.299 128 F C 2.691 178.507 175.800 0.027 0.000 1.100 128 F CA 1.324 59.417 58.000 0.155 0.000 1.226 128 F CB -1.705 37.411 39.000 0.194 0.000 0.983 128 F HN 0.824 nan 8.300 nan 0.000 0.479 129 G N -0.744 108.155 108.800 0.166 0.000 2.421 129 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.216 129 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.216 129 G C 1.608 176.451 174.900 -0.096 0.000 1.171 129 G CA 0.723 45.800 45.100 -0.039 0.000 0.775 129 G HN 0.368 nan 8.290 nan 0.000 0.543 130 E N 0.012 120.201 120.200 -0.019 0.000 2.085 130 E HA -0.079 4.269 4.350 -0.003 0.000 0.194 130 E C 2.560 179.107 176.600 -0.087 0.000 0.994 130 E CA 0.649 57.024 56.400 -0.043 0.000 0.801 130 E CB -0.197 29.503 29.700 0.001 0.000 0.743 130 E HN 0.389 nan 8.360 nan 0.000 0.453 131 L N 0.678 121.900 121.223 -0.002 0.000 2.046 131 L HA -0.203 4.135 4.340 -0.003 0.000 0.208 131 L C 2.650 179.515 176.870 -0.008 0.000 1.077 131 L CA 1.284 56.172 54.840 0.080 0.000 0.747 131 L CB -0.308 41.941 42.059 0.316 0.000 0.896 131 L HN 0.175 nan 8.230 nan 0.000 0.432 132 E N 0.318 120.261 120.200 -0.428 0.000 2.077 132 E HA -0.232 4.116 4.350 -0.003 0.000 0.193 132 E C 2.361 178.713 176.600 -0.414 0.000 0.989 132 E CA 1.049 56.893 56.400 -0.926 0.000 0.800 132 E CB 0.101 28.719 29.700 -1.804 0.000 0.746 132 E HN 0.327 nan 8.360 nan 0.000 0.452 133 R N -0.129 120.194 120.500 -0.295 0.000 2.092 133 R HA -0.104 4.234 4.340 -0.003 0.000 0.231 133 R C 2.469 178.692 176.300 -0.128 0.000 1.119 133 R CA 0.959 56.952 56.100 -0.178 0.000 0.970 133 R CB -0.235 29.987 30.300 -0.130 0.000 0.864 133 R HN 0.223 nan 8.270 nan 0.000 0.440 134 L N 0.444 121.563 121.223 -0.173 0.000 2.056 134 L HA -0.086 4.252 4.340 -0.003 0.000 0.207 134 L C 1.917 178.744 176.870 -0.072 0.000 1.078 134 L CA 1.779 56.470 54.840 -0.248 0.000 0.749 134 L CB -0.440 41.288 42.059 -0.551 0.000 0.901 134 L HN -0.026 nan 8.230 nan 0.000 0.433 135 S N -0.414 115.320 115.700 0.056 0.000 2.356 135 S HA -0.150 4.318 4.470 -0.003 0.000 0.223 135 S C 1.995 176.739 174.600 0.241 0.000 1.032 135 S CA 1.372 59.730 58.200 0.264 0.000 1.005 135 S CB -0.232 63.199 63.200 0.385 0.000 0.867 135 S HN 0.469 nan 8.310 nan 0.000 0.449 136 R N 0.468 121.039 120.500 0.118 0.000 2.066 136 R HA -0.026 4.313 4.340 -0.003 0.000 0.232 136 R C 2.703 179.059 176.300 0.092 0.000 1.131 136 R CA 1.173 57.331 56.100 0.098 0.000 0.955 136 R CB -0.868 29.436 30.300 0.008 0.000 0.851 136 R HN 0.465 nan 8.270 nan 0.000 0.432 137 G N 0.482 109.318 108.800 0.060 0.000 2.469 137 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.219 137 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.219 137 G C 1.239 176.207 174.900 0.114 0.000 1.150 137 G CA 0.817 45.952 45.100 0.059 0.000 0.763 137 G HN 0.323 nan 8.290 nan 0.000 0.561 138 Y N 1.128 121.443 120.300 0.025 0.000 2.128 138 Y HA -0.141 4.407 4.550 -0.003 0.000 0.284 138 Y C 2.888 178.850 175.900 0.103 0.000 1.154 138 Y CA 1.613 59.749 58.100 0.060 0.000 1.149 138 Y CB -0.446 38.074 38.460 0.100 0.000 0.976 138 Y HN 0.051 nan 8.280 nan 0.000 0.505 139 V N 0.598 120.615 119.914 0.171 0.000 2.261 139 V HA -0.320 3.798 4.120 -0.003 0.000 0.246 139 V C 2.368 178.471 176.094 0.014 0.000 1.047 139 V CA 2.335 64.707 62.300 0.119 0.000 1.015 139 V CB -0.612 31.360 31.823 0.249 0.000 0.642 139 V HN 0.325 nan 8.190 nan 0.000 0.446 140 R N 0.267 120.777 120.500 0.016 0.000 2.139 140 R HA -0.184 4.155 4.340 -0.003 0.000 0.243 140 R C 2.295 178.569 176.300 -0.043 0.000 1.145 140 R CA 1.576 57.661 56.100 -0.024 0.000 0.976 140 R CB -0.565 29.727 30.300 -0.013 0.000 0.866 140 R HN 0.567 nan 8.270 nan 0.000 0.449 141 A N 1.087 123.876 122.820 -0.053 0.000 1.930 141 A HA -0.032 4.286 4.320 -0.003 0.000 0.215 141 A C 2.034 179.557 177.584 -0.103 0.000 1.176 141 A CA 1.094 53.090 52.037 -0.068 0.000 0.632 141 A CB -0.272 18.693 19.000 -0.058 0.000 0.819 141 A HN 0.469 nan 8.150 nan 0.000 0.445 142 I N -2.581 117.893 120.570 -0.161 0.000 4.018 142 I HA 0.095 4.263 4.170 -0.003 0.000 0.337 142 I C 1.882 177.963 176.117 -0.060 0.000 1.327 142 I CA 1.016 62.226 61.300 -0.150 0.000 1.100 142 I CB -0.032 37.788 38.000 -0.300 0.000 1.025 142 I HN 0.207 nan 8.210 nan 0.000 0.396 143 S N 1.685 117.361 115.700 -0.040 0.000 2.399 143 S HA -0.360 4.109 4.470 -0.003 0.000 0.235 143 S C 1.871 176.482 174.600 0.019 0.000 1.063 143 S CA 2.123 60.325 58.200 0.004 0.000 1.070 143 S CB -1.000 62.145 63.200 -0.092 0.000 0.904 143 S HN 0.724 nan 8.310 nan 0.000 0.456 144 Q N 0.791 120.584 119.800 -0.012 0.000 2.297 144 Q HA 0.030 4.368 4.340 -0.003 0.000 0.208 144 Q C 2.017 178.031 176.000 0.024 0.000 0.981 144 Q CA 1.566 57.367 55.803 -0.003 0.000 0.876 144 Q CB -0.426 28.304 28.738 -0.013 0.000 0.921 144 Q HN 1.012 nan 8.270 nan 0.000 0.446 145 I N -3.794 116.795 120.570 0.031 0.000 4.147 145 I HA 0.248 4.416 4.170 -0.003 0.000 0.329 145 I C 0.144 176.299 176.117 0.063 0.000 1.424 145 I CA -0.630 60.695 61.300 0.041 0.000 1.127 145 I CB 0.836 38.849 38.000 0.023 0.000 1.128 145 I HN -0.169 nan 8.210 nan 0.000 0.417 146 V N -0.921 119.046 119.914 0.087 0.000 3.126 146 V HA 1.092 5.210 4.120 -0.003 0.000 0.314 146 V C 0.034 176.187 176.094 0.098 0.000 1.138 146 V CA 0.106 62.472 62.300 0.110 0.000 1.034 146 V CB 1.020 32.942 31.823 0.165 0.000 1.075 146 V HN 0.447 nan 8.190 nan 0.000 0.442 147 G N 1.299 110.147 108.800 0.080 0.000 2.369 147 G HA2 0.303 4.261 3.960 -0.003 0.000 0.293 147 G HA3 0.303 4.261 3.960 -0.003 0.000 0.293 147 G C -2.948 172.066 174.900 0.190 0.000 1.301 147 G CA 0.077 45.178 45.100 0.001 0.000 0.913 147 G HN 0.575 nan 8.290 nan 0.000 0.540 148 P HA -0.012 nan 4.420 nan 0.000 0.219 148 P C 1.732 179.322 177.300 0.483 0.000 1.146 148 P CA 2.628 65.977 63.100 0.415 0.000 0.808 148 P CB 0.012 31.934 31.700 0.371 0.000 0.779 149 T N -5.511 109.245 114.554 0.336 0.000 3.023 149 T HA 0.273 4.621 4.350 -0.003 0.000 0.253 149 T C 1.380 176.211 174.700 0.219 0.000 1.038 149 T CA 0.097 62.384 62.100 0.310 0.000 0.962 149 T CB 0.008 69.023 68.868 0.245 0.000 1.018 149 T HN 0.078 nan 8.240 nan 0.000 0.521 150 K N 0.488 120.991 120.400 0.172 0.000 2.309 150 K HA 0.290 4.608 4.320 -0.003 0.000 0.210 150 K C -0.499 176.134 176.600 0.055 0.000 1.114 150 K CA 0.232 56.587 56.287 0.114 0.000 0.912 150 K CB 0.518 33.086 32.500 0.112 0.000 1.198 150 K HN 0.172 nan 8.250 nan 0.000 0.471 151 D N 0.141 120.566 120.400 0.041 0.000 2.688 151 D HA 0.264 4.902 4.640 -0.003 0.000 0.210 151 D C -1.814 174.470 176.300 -0.027 0.000 1.333 151 D CA -0.347 53.641 54.000 -0.019 0.000 0.920 151 D CB 0.929 41.744 40.800 0.025 0.000 1.554 151 D HN -0.020 nan 8.370 nan 0.000 0.579 152 I N 5.302 125.765 120.570 -0.179 0.000 2.390 152 I HA 0.406 4.574 4.170 -0.003 0.000 0.283 152 I C -2.141 173.805 176.117 -0.286 0.000 1.016 152 I CA -1.724 59.435 61.300 -0.236 0.000 1.151 152 I CB 1.856 39.658 38.000 -0.330 0.000 1.293 152 I HN 0.151 nan 8.210 nan 0.000 0.458 153 P HA 0.661 nan 4.420 nan 0.000 0.312 153 P C -0.945 176.210 177.300 -0.241 0.000 1.308 153 P CA -0.530 62.425 63.100 -0.241 0.000 0.743 153 P CB 0.840 32.418 31.700 -0.202 0.000 1.364 154 A N -2.027 120.684 122.820 -0.182 0.000 2.567 154 A HA 0.622 4.940 4.320 -0.003 0.000 0.291 154 A C -3.036 174.458 177.584 -0.150 0.000 1.048 154 A CA -1.179 50.765 52.037 -0.155 0.000 0.661 154 A CB 0.178 19.103 19.000 -0.125 0.000 1.288 154 A HN 0.212 nan 8.150 nan 0.000 0.424 155 P HA 0.544 nan 4.420 nan 0.000 0.272 155 P C -0.514 176.698 177.300 -0.146 0.000 1.230 155 P CA 0.414 63.415 63.100 -0.165 0.000 0.788 155 P CB 0.851 32.464 31.700 -0.145 0.000 0.949 156 D N -0.799 119.503 120.400 -0.163 0.000 3.831 156 D HA 0.183 4.821 4.640 -0.003 0.000 0.327 156 D C -1.101 175.106 176.300 -0.154 0.000 1.505 156 D CA -0.504 53.411 54.000 -0.141 0.000 0.976 156 D CB 0.564 41.290 40.800 -0.124 0.000 1.421 156 D HN -0.031 nan 8.370 nan 0.000 0.624 157 V N 2.518 122.332 119.914 -0.167 0.000 2.493 157 V HA 0.023 4.142 4.120 -0.003 0.000 0.292 157 V C -0.279 175.725 176.094 -0.150 0.000 1.016 157 V CA 0.692 62.848 62.300 -0.241 0.000 1.097 157 V CB -0.515 31.118 31.823 -0.317 0.000 0.947 157 V HN 0.644 nan 8.190 nan 0.000 0.479 158 Y N 2.438 122.715 120.300 -0.038 0.000 4.079 158 Y HA -0.205 4.343 4.550 -0.003 0.000 0.223 158 Y C 0.908 176.688 175.900 -0.199 0.000 1.155 158 Y CA 0.823 58.898 58.100 -0.041 0.000 1.805 158 Y CB -2.602 35.902 38.460 0.073 0.000 1.571 158 Y HN 0.883 nan 8.280 nan 0.000 0.654 159 T N -1.520 112.931 114.554 -0.171 0.000 2.916 159 T HA 0.821 5.169 4.350 -0.003 0.000 0.292 159 T C -0.017 174.557 174.700 -0.209 0.000 1.055 159 T CA -0.211 61.680 62.100 -0.348 0.000 1.009 159 T CB 3.421 71.935 68.868 -0.591 0.000 1.118 159 T HN 0.331 nan 8.240 nan 0.000 0.497 160 N N -0.691 117.878 118.700 -0.218 0.000 3.439 160 N HA 0.305 5.043 4.740 -0.003 0.000 0.313 160 N C 1.046 176.427 175.510 -0.215 0.000 1.598 160 N CA -0.236 52.705 53.050 -0.182 0.000 0.830 160 N CB 0.536 38.929 38.487 -0.156 0.000 1.849 160 N HN 0.634 nan 8.380 nan 0.000 0.598 161 S N -1.554 114.025 115.700 -0.202 0.000 2.447 161 S HA -0.205 4.263 4.470 -0.003 0.000 0.233 161 S C 1.526 175.951 174.600 -0.292 0.000 1.006 161 S CA 1.575 59.652 58.200 -0.205 0.000 0.957 161 S CB -0.347 62.754 63.200 -0.164 0.000 0.773 161 S HN 0.646 nan 8.310 nan 0.000 0.507 162 Q N 1.266 120.825 119.800 -0.401 0.000 2.096 162 Q HA 0.085 4.423 4.340 -0.003 0.000 0.197 162 Q C 1.926 177.454 176.000 -0.786 0.000 0.964 162 Q CA 1.321 56.715 55.803 -0.682 0.000 0.838 162 Q CB -0.487 27.756 28.738 -0.825 0.000 0.906 162 Q HN 0.514 nan 8.270 nan 0.000 0.444 163 I N 0.394 120.685 120.570 -0.465 0.000 2.208 163 I HA -0.245 3.923 4.170 -0.003 0.000 0.245 163 I C 2.009 178.082 176.117 -0.072 0.000 1.097 163 I CA 1.285 62.497 61.300 -0.146 0.000 1.363 163 I CB -1.147 36.758 38.000 -0.157 0.000 1.051 163 I HN 0.356 nan 8.210 nan 0.000 0.413 164 M N 0.462 119.968 119.600 -0.157 0.000 2.159 164 M HA -0.114 4.364 4.480 -0.003 0.000 0.263 164 M C 2.512 178.778 176.300 -0.056 0.000 1.063 164 M CA 1.751 56.987 55.300 -0.108 0.000 1.110 164 M CB -1.469 31.046 32.600 -0.140 0.000 1.374 164 M HN 0.251 nan 8.290 nan 0.000 0.411 165 A N -0.323 122.413 122.820 -0.140 0.000 1.898 165 A HA -0.162 4.157 4.320 -0.003 0.000 0.216 165 A C 1.949 179.573 177.584 0.066 0.000 1.181 165 A CA 1.147 53.124 52.037 -0.100 0.000 0.620 165 A CB -0.884 17.970 19.000 -0.244 0.000 0.819 165 A HN 0.570 nan 8.150 nan 0.000 0.442 166 W N -0.487 120.824 121.300 0.019 0.000 2.418 166 W HA 0.003 4.662 4.660 -0.003 0.000 0.292 166 W C 2.377 178.958 176.519 0.104 0.000 1.213 166 W CA 0.778 58.151 57.345 0.047 0.000 1.283 166 W CB -0.983 28.497 29.460 0.035 0.000 1.119 166 W HN 0.311 nan 8.180 nan 0.000 0.542 167 M N -0.549 119.267 119.600 0.360 0.000 2.117 167 M HA -0.237 4.241 4.480 -0.003 0.000 0.262 167 M C 2.351 178.914 176.300 0.438 0.000 1.065 167 M CA 1.490 57.014 55.300 0.373 0.000 1.114 167 M CB -0.696 32.093 32.600 0.314 0.000 1.361 167 M HN -0.166 nan 8.290 nan 0.000 0.408 168 M N 0.401 120.197 119.600 0.327 0.000 2.117 168 M HA -0.243 4.235 4.480 -0.003 0.000 0.262 168 M C 1.425 177.891 176.300 0.277 0.000 1.065 168 M CA 2.236 57.743 55.300 0.345 0.000 1.114 168 M CB -0.718 31.996 32.600 0.190 0.000 1.361 168 M HN 0.224 nan 8.290 nan 0.000 0.408 169 D N -0.193 120.338 120.400 0.218 0.000 2.117 169 D HA -0.249 4.389 4.640 -0.003 0.000 0.197 169 D C 1.832 178.213 176.300 0.134 0.000 0.987 169 D CA 1.803 55.901 54.000 0.163 0.000 0.829 169 D CB 0.014 40.920 40.800 0.178 0.000 0.961 169 D HN 0.432 nan 8.370 nan 0.000 0.460 170 E N -1.065 119.236 120.200 0.169 0.000 2.072 170 E HA -0.197 4.151 4.350 -0.003 0.000 0.191 170 E C 1.865 178.492 176.600 0.045 0.000 0.985 170 E CA 0.991 57.451 56.400 0.100 0.000 0.801 170 E CB -0.636 29.139 29.700 0.125 0.000 0.750 170 E HN 0.528 nan 8.360 nan 0.000 0.452 171 Y N 0.454 120.727 120.300 -0.044 0.000 2.181 171 Y HA -0.178 4.371 4.550 -0.003 0.000 0.288 171 Y C 2.350 178.115 175.900 -0.225 0.000 1.146 171 Y CA 2.024 59.981 58.100 -0.239 0.000 1.164 171 Y CB -0.290 37.850 38.460 -0.534 0.000 0.982 171 Y HN 0.038 nan 8.280 nan 0.000 0.515 172 S N 0.024 115.718 115.700 -0.010 0.000 2.382 172 S HA -0.155 4.313 4.470 -0.003 0.000 0.228 172 S C 1.941 176.425 174.600 -0.193 0.000 1.027 172 S CA 1.203 59.328 58.200 -0.125 0.000 0.991 172 S CB -0.254 62.946 63.200 0.001 0.000 0.823 172 S HN 0.437 nan 8.310 nan 0.000 0.469 173 R N 0.653 121.082 120.500 -0.118 0.000 2.115 173 R HA 0.088 4.426 4.340 -0.003 0.000 0.230 173 R C 2.104 178.304 176.300 -0.167 0.000 1.111 173 R CA 0.787 56.822 56.100 -0.107 0.000 0.976 173 R CB -0.411 29.858 30.300 -0.051 0.000 0.870 173 R HN 0.385 nan 8.270 nan 0.000 0.445 174 L N 0.202 121.273 121.223 -0.253 0.000 2.083 174 L HA -0.147 4.191 4.340 -0.003 0.000 0.209 174 L C 2.164 178.836 176.870 -0.329 0.000 1.083 174 L CA 1.238 55.900 54.840 -0.296 0.000 0.752 174 L CB -0.293 41.522 42.059 -0.407 0.000 0.899 174 L HN 0.137 nan 8.230 nan 0.000 0.433 175 R N 0.158 120.378 120.500 -0.468 0.000 2.280 175 R HA 0.049 4.388 4.340 -0.003 0.000 0.195 175 R C 0.199 176.325 176.300 -0.290 0.000 0.935 175 R CA 0.131 55.941 56.100 -0.483 0.000 1.033 175 R CB 0.124 29.882 30.300 -0.902 0.000 0.964 175 R HN 0.361 nan 8.270 nan 0.000 0.489 176 E N -0.423 119.660 120.200 -0.195 0.000 3.413 176 E HA -0.210 4.138 4.350 -0.003 0.000 0.300 176 E C -0.887 175.796 176.600 0.139 0.000 0.891 176 E CA 1.069 57.465 56.400 -0.008 0.000 1.050 176 E CB -1.867 27.872 29.700 0.064 0.000 1.534 176 E HN 0.391 nan 8.360 nan 0.000 0.436 177 F N -1.962 117.989 119.950 0.002 0.000 2.654 177 F HA 0.537 5.062 4.527 -0.003 0.000 0.308 177 F C -0.606 175.227 175.800 0.055 0.000 1.108 177 F CA -1.671 56.346 58.000 0.028 0.000 0.957 177 F CB 1.008 40.026 39.000 0.030 0.000 1.309 177 F HN -0.386 nan 8.300 nan 0.000 0.446 178 D N 1.614 122.139 120.400 0.208 0.000 2.487 178 D HA 0.221 4.860 4.640 -0.003 0.000 0.243 178 D C -0.275 176.150 176.300 0.208 0.000 1.154 178 D CA 0.459 54.550 54.000 0.150 0.000 0.876 178 D CB 1.226 42.114 40.800 0.147 0.000 1.161 178 D HN 0.598 nan 8.370 nan 0.000 0.478 179 S N 3.398 119.191 115.700 0.155 0.000 2.139 179 S HA 0.175 4.643 4.470 -0.003 0.000 0.183 179 S C -1.671 173.074 174.600 0.241 0.000 1.473 179 S CA -0.919 57.415 58.200 0.225 0.000 1.263 179 S CB 1.245 64.592 63.200 0.244 0.000 1.170 179 S HN 0.371 nan 8.310 nan 0.000 0.430 180 P HA -0.056 nan 4.420 nan 0.000 0.218 180 P C 1.497 178.902 177.300 0.175 0.000 1.149 180 P CA 0.901 64.103 63.100 0.168 0.000 0.817 180 P CB -0.113 31.675 31.700 0.148 0.000 0.785 181 G N -0.893 108.026 108.800 0.198 0.000 2.776 181 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.209 181 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.209 181 G C 1.095 176.193 174.900 0.330 0.000 1.145 181 G CA -0.245 45.008 45.100 0.256 0.000 0.791 181 G HN 0.147 nan 8.290 nan 0.000 0.530 182 F N 0.625 120.601 119.950 0.045 0.000 2.216 182 F HA 0.249 4.774 4.527 -0.003 0.000 0.300 182 F C 0.569 176.317 175.800 -0.086 0.000 1.085 182 F CA -0.008 57.901 58.000 -0.152 0.000 1.326 182 F CB 0.149 38.873 39.000 -0.459 0.000 1.027 182 F HN 0.043 nan 8.300 nan 0.000 0.497 183 I N 0.504 120.899 120.570 -0.293 0.000 2.710 183 I HA 0.223 4.391 4.170 -0.003 0.000 0.290 183 I C -0.395 175.620 176.117 -0.169 0.000 1.318 183 I CA -0.364 60.653 61.300 -0.472 0.000 1.045 183 I CB 1.594 39.087 38.000 -0.844 0.000 1.307 183 I HN 0.091 nan 8.210 nan 0.000 0.424 184 T N 1.988 116.461 114.554 -0.134 0.000 2.880 184 T HA 0.634 4.983 4.350 -0.003 0.000 0.279 184 T C 0.934 175.587 174.700 -0.079 0.000 0.990 184 T CA 0.074 62.145 62.100 -0.049 0.000 0.938 184 T CB 1.353 70.225 68.868 0.008 0.000 1.206 184 T HN 1.499 nan 8.240 nan 0.000 0.573 185 G N 0.464 109.233 108.800 -0.050 0.000 2.198 185 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.260 185 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.260 185 G C -0.019 174.830 174.900 -0.085 0.000 1.025 185 G CA 0.419 45.477 45.100 -0.070 0.000 0.769 185 G HN 0.896 nan 8.290 nan 0.000 0.507 186 K N 0.392 120.751 120.400 -0.068 0.000 2.219 186 K HA 0.358 4.676 4.320 -0.003 0.000 0.258 186 K C -2.123 174.426 176.600 -0.085 0.000 1.008 186 K CA -1.465 54.775 56.287 -0.078 0.000 0.928 186 K CB 0.404 32.876 32.500 -0.047 0.000 0.983 186 K HN 0.049 nan 8.250 nan 0.000 0.484 187 P HA -0.046 nan 4.420 nan 0.000 0.269 187 P C 0.577 177.816 177.300 -0.102 0.000 1.209 187 P CA -0.276 62.763 63.100 -0.102 0.000 0.776 187 P CB 0.421 32.053 31.700 -0.115 0.000 0.876 188 L N 3.813 124.976 121.223 -0.099 0.000 2.034 188 L HA -0.206 4.132 4.340 -0.003 0.000 0.217 188 L C 2.277 179.041 176.870 -0.177 0.000 1.077 188 L CA 2.098 56.862 54.840 -0.126 0.000 0.769 188 L CB -1.984 40.016 42.059 -0.098 0.000 0.890 188 L HN 0.326 nan 8.230 nan 0.000 0.435 189 V N -3.660 116.170 119.914 -0.140 0.000 3.026 189 V HA -0.134 3.984 4.120 -0.003 0.000 0.265 189 V C 1.808 177.818 176.094 -0.140 0.000 1.121 189 V CA 1.070 63.285 62.300 -0.141 0.000 1.142 189 V CB -0.754 31.013 31.823 -0.093 0.000 0.730 189 V HN 0.395 nan 8.190 nan 0.000 0.503 190 L N 1.169 122.316 121.223 -0.126 0.000 2.741 190 L HA 0.569 4.907 4.340 -0.003 0.000 0.237 190 L C 1.574 178.381 176.870 -0.105 0.000 1.178 190 L CA 0.521 55.306 54.840 -0.091 0.000 0.973 190 L CB -0.108 41.919 42.059 -0.052 0.000 1.255 190 L HN 0.587 nan 8.230 nan 0.000 0.498 191 G N -0.186 108.474 108.800 -0.232 0.000 2.134 191 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.209 191 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.209 191 G C 0.556 175.443 174.900 -0.022 0.000 0.993 191 G CA -0.276 44.680 45.100 -0.240 0.000 0.669 191 G HN 0.493 nan 8.290 nan 0.000 0.519 192 G N -0.306 108.446 108.800 -0.079 0.000 2.684 192 G HA2 0.518 4.476 3.960 -0.003 0.000 0.255 192 G HA3 0.518 4.476 3.960 -0.003 0.000 0.255 192 G C 0.331 175.244 174.900 0.022 0.000 1.219 192 G CA 0.867 45.956 45.100 -0.018 0.000 0.901 192 G HN 1.202 nan 8.290 nan 0.000 0.548 193 S N -0.814 114.906 115.700 0.033 0.000 2.537 193 S HA 0.387 4.855 4.470 -0.003 0.000 0.301 193 S C 0.040 174.669 174.600 0.048 0.000 1.092 193 S CA -0.731 57.501 58.200 0.053 0.000 1.048 193 S CB 1.092 64.328 63.200 0.059 0.000 1.053 193 S HN 0.514 nan 8.310 nan 0.000 0.501 194 Q N 1.172 121.011 119.800 0.065 0.000 2.474 194 Q HA 0.267 4.605 4.340 -0.003 0.000 0.256 194 Q C 1.323 177.380 176.000 0.096 0.000 1.048 194 Q CA 1.314 57.159 55.803 0.070 0.000 0.922 194 Q CB 0.400 29.189 28.738 0.085 0.000 1.288 194 Q HN 1.307 nan 8.270 nan 0.000 0.484 195 G N 1.186 110.033 108.800 0.078 0.000 2.176 195 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.253 195 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.253 195 G C 0.917 175.850 174.900 0.055 0.000 0.979 195 G CA 0.611 45.763 45.100 0.087 0.000 0.641 195 G HN 0.597 nan 8.290 nan 0.000 0.530 196 R N 0.680 121.201 120.500 0.035 0.000 2.115 196 R HA 0.065 4.403 4.340 -0.003 0.000 0.226 196 R C 2.247 178.531 176.300 -0.027 0.000 1.100 196 R CA 1.708 57.813 56.100 0.007 0.000 0.980 196 R CB -0.270 30.029 30.300 -0.001 0.000 0.875 196 R HN 0.610 nan 8.270 nan 0.000 0.445 197 E N -0.470 119.714 120.200 -0.027 0.000 2.072 197 E HA -0.140 4.208 4.350 -0.003 0.000 0.191 197 E C 1.336 177.876 176.600 -0.101 0.000 0.985 197 E CA 1.759 58.130 56.400 -0.049 0.000 0.801 197 E CB 0.064 29.750 29.700 -0.024 0.000 0.750 197 E HN 0.442 nan 8.360 nan 0.000 0.452 198 T N -2.444 112.039 114.554 -0.117 0.000 3.176 198 T HA 0.474 4.822 4.350 -0.003 0.000 0.263 198 T C 1.543 176.093 174.700 -0.250 0.000 1.021 198 T CA 0.291 62.226 62.100 -0.274 0.000 0.905 198 T CB 0.650 69.375 68.868 -0.239 0.000 1.057 198 T HN 0.106 nan 8.240 nan 0.000 0.558 199 A N 2.228 124.969 122.820 -0.131 0.000 1.873 199 A HA -0.075 4.243 4.320 -0.003 0.000 0.218 199 A C 2.489 180.002 177.584 -0.119 0.000 1.193 199 A CA 2.367 54.354 52.037 -0.083 0.000 0.629 199 A CB -1.540 17.434 19.000 -0.042 0.000 0.826 199 A HN 0.548 nan 8.150 nan 0.000 0.447 200 T N 0.120 114.589 114.554 -0.142 0.000 2.737 200 T HA 0.026 4.374 4.350 -0.003 0.000 0.265 200 T C 2.231 176.828 174.700 -0.171 0.000 1.038 200 T CA 1.625 63.648 62.100 -0.128 0.000 1.144 200 T CB -0.470 68.330 68.868 -0.113 0.000 0.866 200 T HN 0.609 nan 8.240 nan 0.000 0.434 201 A N 1.347 123.980 122.820 -0.311 0.000 1.898 201 A HA -0.150 4.168 4.320 -0.003 0.000 0.216 201 A C 2.297 179.704 177.584 -0.295 0.000 1.181 201 A CA 1.500 53.289 52.037 -0.413 0.000 0.620 201 A CB -0.700 17.691 19.000 -1.015 0.000 0.819 201 A HN 0.525 nan 8.150 nan 0.000 0.442 202 Q N -0.719 118.900 119.800 -0.302 0.000 2.045 202 Q HA -0.175 4.163 4.340 -0.003 0.000 0.206 202 Q C 2.233 178.173 176.000 -0.100 0.000 0.991 202 Q CA 1.460 57.200 55.803 -0.105 0.000 0.851 202 Q CB -0.573 28.137 28.738 -0.047 0.000 0.911 202 Q HN 0.695 nan 8.270 nan 0.000 0.418 203 G N 0.226 108.977 108.800 -0.082 0.000 2.476 203 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.218 203 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.218 203 G C 1.498 176.370 174.900 -0.046 0.000 1.164 203 G CA 1.168 46.241 45.100 -0.046 0.000 0.768 203 G HN 0.250 nan 8.290 nan 0.000 0.560 204 V N 1.703 121.584 119.914 -0.055 0.000 2.392 204 V HA -0.211 3.907 4.120 -0.003 0.000 0.249 204 V C 3.335 179.390 176.094 -0.066 0.000 1.059 204 V CA 2.492 64.773 62.300 -0.032 0.000 1.051 204 V CB -1.032 30.782 31.823 -0.015 0.000 0.658 204 V HN 0.699 nan 8.190 nan 0.000 0.455 205 T N -1.566 112.896 114.554 -0.153 0.000 2.904 205 T HA -0.081 4.267 4.350 -0.003 0.000 0.267 205 T C 1.790 176.335 174.700 -0.259 0.000 1.059 205 T CA 1.443 63.348 62.100 -0.325 0.000 1.137 205 T CB -0.457 67.864 68.868 -0.912 0.000 0.879 205 T HN 0.396 nan 8.240 nan 0.000 0.467 206 I N 0.921 121.376 120.570 -0.192 0.000 2.315 206 I HA -0.093 4.075 4.170 -0.003 0.000 0.248 206 I C 2.801 178.806 176.117 -0.187 0.000 1.117 206 I CA 0.663 61.877 61.300 -0.143 0.000 1.404 206 I CB -0.446 37.503 38.000 -0.085 0.000 1.071 206 I HN 0.364 nan 8.210 nan 0.000 0.419 207 C N 0.610 119.826 119.300 -0.141 0.000 2.446 207 C HA -0.113 4.345 4.460 -0.003 0.000 0.277 207 C C 2.706 177.567 174.990 -0.216 0.000 1.275 207 C CA 0.437 59.347 59.018 -0.181 0.000 1.727 207 C CB -0.824 26.956 27.740 0.066 0.000 2.010 207 C HN 0.429 nan 8.230 nan 0.000 0.486 208 I N 1.048 121.563 120.570 -0.091 0.000 2.127 208 I HA -0.262 3.906 4.170 -0.003 0.000 0.241 208 I C 2.537 178.600 176.117 -0.090 0.000 1.075 208 I CA 1.819 63.095 61.300 -0.040 0.000 1.334 208 I CB -0.565 37.467 38.000 0.054 0.000 1.040 208 I HN 0.366 nan 8.210 nan 0.000 0.405 209 E N 0.307 120.459 120.200 -0.081 0.000 2.118 209 E HA -0.227 4.121 4.350 -0.003 0.000 0.195 209 E C 2.139 178.623 176.600 -0.194 0.000 0.992 209 E CA 1.166 57.524 56.400 -0.071 0.000 0.804 209 E CB 0.041 29.728 29.700 -0.021 0.000 0.741 209 E HN 0.419 nan 8.360 nan 0.000 0.458 210 E N -0.220 119.741 120.200 -0.399 0.000 2.170 210 E HA -0.048 4.300 4.350 -0.003 0.000 0.191 210 E C 2.050 178.304 176.600 -0.576 0.000 0.981 210 E CA 0.738 56.781 56.400 -0.596 0.000 0.830 210 E CB -0.040 29.021 29.700 -1.065 0.000 0.775 210 E HN 0.234 nan 8.360 nan 0.000 0.470 211 A N 1.230 123.740 122.820 -0.517 0.000 1.902 211 A HA -0.126 4.192 4.320 -0.003 0.000 0.217 211 A C 2.563 180.112 177.584 -0.059 0.000 1.181 211 A CA 1.208 53.167 52.037 -0.130 0.000 0.623 211 A CB -0.645 18.368 19.000 0.022 0.000 0.818 211 A HN 0.112 nan 8.150 nan 0.000 0.443 212 V N 0.086 119.954 119.914 -0.076 0.000 2.358 212 V HA -0.246 3.872 4.120 -0.003 0.000 0.246 212 V C 2.376 178.440 176.094 -0.049 0.000 1.047 212 V CA 2.270 64.547 62.300 -0.038 0.000 1.035 212 V CB -0.589 31.220 31.823 -0.024 0.000 0.658 212 V HN 0.555 nan 8.190 nan 0.000 0.452 213 K N 0.097 120.444 120.400 -0.088 0.000 2.211 213 K HA -0.153 4.165 4.320 -0.003 0.000 0.204 213 K C 1.788 178.354 176.600 -0.057 0.000 1.047 213 K CA 1.050 57.294 56.287 -0.072 0.000 0.935 213 K CB -0.096 32.349 32.500 -0.092 0.000 0.728 213 K HN 0.455 nan 8.250 nan 0.000 0.452 214 K N 0.046 120.404 120.400 -0.070 0.000 2.404 214 K HA 0.062 4.380 4.320 -0.003 0.000 0.194 214 K C 0.675 177.290 176.600 0.025 0.000 1.023 214 K CA 0.311 56.569 56.287 -0.048 0.000 1.094 214 K CB 0.544 32.944 32.500 -0.168 0.000 0.841 214 K HN -0.093 nan 8.250 nan 0.000 0.523 215 K N 0.289 120.700 120.400 0.020 0.000 2.618 215 K HA 0.155 4.473 4.320 -0.003 0.000 0.207 215 K C 0.805 177.419 176.600 0.023 0.000 1.058 215 K CA -0.008 56.301 56.287 0.037 0.000 1.086 215 K CB 0.737 33.263 32.500 0.043 0.000 0.827 215 K HN 0.310 nan 8.250 nan 0.000 0.481 216 G N 1.560 110.368 108.800 0.014 0.000 2.300 216 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.267 216 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.267 216 G C 0.452 175.354 174.900 0.004 0.000 0.980 216 G CA 0.661 45.767 45.100 0.009 0.000 0.635 216 G HN 0.349 nan 8.290 nan 0.000 0.552 217 I N 1.079 121.651 120.570 0.004 0.000 2.813 217 I HA 0.218 4.386 4.170 -0.003 0.000 0.287 217 I C 0.839 176.951 176.117 -0.008 0.000 1.196 217 I CA 0.284 61.584 61.300 -0.000 0.000 1.421 217 I CB 0.566 38.568 38.000 0.004 0.000 1.365 217 I HN -0.102 nan 8.210 nan 0.000 0.591 218 K N 5.601 125.994 120.400 -0.012 0.000 2.172 218 K HA 0.221 4.539 4.320 -0.003 0.000 0.276 218 K C 0.988 177.575 176.600 -0.022 0.000 1.013 218 K CA -0.505 55.771 56.287 -0.018 0.000 0.913 218 K CB 1.386 33.873 32.500 -0.021 0.000 1.055 218 K HN 0.598 nan 8.250 nan 0.000 0.461 219 L N 2.711 123.921 121.223 -0.023 0.000 2.010 219 L HA -0.402 3.936 4.340 -0.003 0.000 0.219 219 L C 1.756 178.595 176.870 -0.051 0.000 1.077 219 L CA 2.019 56.842 54.840 -0.027 0.000 0.773 219 L CB 0.009 42.053 42.059 -0.025 0.000 0.892 219 L HN 0.671 nan 8.230 nan 0.000 0.436 220 Q N -0.155 119.609 119.800 -0.059 0.000 2.152 220 Q HA -0.228 4.111 4.340 -0.003 0.000 0.206 220 Q C 1.504 177.466 176.000 -0.063 0.000 0.985 220 Q CA 2.392 58.150 55.803 -0.075 0.000 0.863 220 Q CB -0.300 28.398 28.738 -0.066 0.000 0.904 220 Q HN 0.678 nan 8.270 nan 0.000 0.422 221 N N -0.513 118.162 118.700 -0.043 0.000 2.280 221 N HA 0.268 5.006 4.740 -0.003 0.000 0.192 221 N C -0.538 174.958 175.510 -0.024 0.000 1.109 221 N CA -0.013 53.017 53.050 -0.033 0.000 0.855 221 N CB 0.569 39.042 38.487 -0.023 0.000 0.974 221 N HN 0.118 nan 8.380 nan 0.000 0.482 222 A N 1.527 124.334 122.820 -0.022 0.000 2.371 222 A HA 0.392 4.710 4.320 -0.003 0.000 0.257 222 A C 0.053 177.631 177.584 -0.010 0.000 1.089 222 A CA -0.190 51.843 52.037 -0.008 0.000 0.794 222 A CB 0.375 19.377 19.000 0.002 0.000 1.029 222 A HN 0.232 nan 8.150 nan 0.000 0.488 223 R N 1.052 121.552 120.500 0.000 0.000 2.494 223 R HA 0.710 5.048 4.340 -0.003 0.000 0.305 223 R C -1.061 175.246 176.300 0.012 0.000 0.959 223 R CA -0.332 55.764 56.100 -0.006 0.000 0.864 223 R CB 1.843 32.137 30.300 -0.010 0.000 1.159 223 R HN 0.717 nan 8.270 nan 0.000 0.446 224 I N 3.710 124.286 120.570 0.010 0.000 2.686 224 I HA 0.501 4.669 4.170 -0.003 0.000 0.295 224 I C -1.279 174.860 176.117 0.037 0.000 1.114 224 I CA -1.222 60.100 61.300 0.036 0.000 1.038 224 I CB 2.104 40.136 38.000 0.054 0.000 1.238 224 I HN 0.729 nan 8.210 nan 0.000 0.420 225 I N 7.756 128.362 120.570 0.060 0.000 2.530 225 I HA 0.570 4.738 4.170 -0.003 0.000 0.297 225 I C -1.630 174.534 176.117 0.079 0.000 1.011 225 I CA -0.741 60.599 61.300 0.068 0.000 1.107 225 I CB 1.780 39.837 38.000 0.094 0.000 1.285 225 I HN 0.545 nan 8.210 nan 0.000 0.436 226 I N 7.066 127.687 120.570 0.086 0.000 2.517 226 I HA 0.218 4.386 4.170 -0.003 0.000 0.280 226 I C -0.464 175.719 176.117 0.109 0.000 1.061 226 I CA -0.446 60.920 61.300 0.110 0.000 1.091 226 I CB 1.629 39.721 38.000 0.154 0.000 1.205 226 I HN 0.597 nan 8.210 nan 0.000 0.459 227 Q N 6.199 126.052 119.800 0.088 0.000 2.324 227 Q HA 0.521 4.859 4.340 -0.003 0.000 0.257 227 Q C -0.112 175.948 176.000 0.100 0.000 1.080 227 Q CA 0.122 55.971 55.803 0.078 0.000 0.907 227 Q CB 0.960 29.731 28.738 0.055 0.000 1.274 227 Q HN 0.938 nan 8.270 nan 0.000 0.434 228 G N 3.208 112.088 108.800 0.133 0.000 2.627 228 G HA2 -0.088 3.870 3.960 -0.003 0.000 0.680 228 G HA3 -0.088 3.870 3.960 -0.003 0.000 0.680 228 G C -1.211 173.866 174.900 0.296 0.000 1.341 228 G CA -0.737 44.461 45.100 0.164 0.000 0.835 228 G HN 0.532 nan 8.290 nan 0.000 0.643 229 F N 1.982 121.958 119.950 0.043 0.000 2.859 229 F HA 0.466 4.991 4.527 -0.004 0.000 0.324 229 F C 1.496 177.331 175.800 0.058 0.000 1.158 229 F CA 0.328 58.357 58.000 0.048 0.000 1.147 229 F CB 0.467 39.488 39.000 0.035 0.000 1.137 229 F HN 0.890 nan 8.300 nan 0.000 0.516 230 G N 0.675 109.528 108.800 0.089 0.000 2.527 230 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.279 230 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.279 230 G C 0.924 175.799 174.900 -0.042 0.000 1.374 230 G CA 0.113 45.233 45.100 0.032 0.000 1.053 230 G HN 0.277 nan 8.290 nan 0.000 0.539 231 N N 0.056 118.747 118.700 -0.015 0.000 2.094 231 N HA -0.132 4.606 4.740 -0.003 0.000 0.191 231 N C 2.438 177.946 175.510 -0.004 0.000 1.023 231 N CA 1.864 54.903 53.050 -0.019 0.000 0.857 231 N CB -0.243 38.239 38.487 -0.008 0.000 1.013 231 N HN 0.527 nan 8.380 nan 0.000 0.426 232 A N 0.484 123.302 122.820 -0.003 0.000 1.841 232 A HA -0.047 4.271 4.320 -0.003 0.000 0.216 232 A C 2.437 180.055 177.584 0.056 0.000 1.199 232 A CA 1.991 54.036 52.037 0.013 0.000 0.621 232 A CB -1.490 17.515 19.000 0.008 0.000 0.835 232 A HN 0.370 nan 8.150 nan 0.000 0.445 233 G N -0.252 108.569 108.800 0.036 0.000 2.440 233 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.218 233 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.218 233 G C 1.923 176.805 174.900 -0.030 0.000 1.154 233 G CA 1.922 47.065 45.100 0.072 0.000 0.767 233 G HN 0.745 nan 8.290 nan 0.000 0.552 234 S N 0.750 116.260 115.700 -0.317 0.000 2.359 234 S HA -0.173 4.295 4.470 -0.003 0.000 0.224 234 S C 2.086 176.603 174.600 -0.139 0.000 1.035 234 S CA 1.357 59.239 58.200 -0.531 0.000 1.018 234 S CB -0.686 62.169 63.200 -0.576 0.000 0.876 234 S HN 0.322 nan 8.310 nan 0.000 0.448 235 F N 2.372 122.247 119.950 -0.124 0.000 2.065 235 F HA -0.098 4.427 4.527 -0.003 0.000 0.298 235 F C 2.243 178.071 175.800 0.047 0.000 1.112 235 F CA 1.273 59.254 58.000 -0.031 0.000 1.212 235 F CB -0.408 38.574 39.000 -0.030 0.000 0.975 235 F HN 0.105 nan 8.300 nan 0.000 0.476 236 L N 0.239 121.622 121.223 0.267 0.000 2.043 236 L HA -0.234 4.104 4.340 -0.003 0.000 0.212 236 L C 2.644 179.624 176.870 0.184 0.000 1.075 236 L CA 2.144 57.127 54.840 0.237 0.000 0.752 236 L CB -1.973 40.209 42.059 0.204 0.000 0.891 236 L HN 0.345 nan 8.230 nan 0.000 0.432 237 A N -0.849 122.054 122.820 0.138 0.000 1.855 237 A HA -0.212 4.106 4.320 -0.003 0.000 0.215 237 A C 2.352 179.992 177.584 0.094 0.000 1.191 237 A CA 1.503 53.632 52.037 0.153 0.000 0.613 237 A CB -0.492 18.662 19.000 0.255 0.000 0.829 237 A HN 0.239 nan 8.150 nan 0.000 0.442 238 K N -0.754 119.652 120.400 0.010 0.000 2.032 238 K HA -0.230 4.088 4.320 -0.003 0.000 0.218 238 K C 1.800 178.389 176.600 -0.019 0.000 1.054 238 K CA 2.202 58.462 56.287 -0.046 0.000 0.941 238 K CB -0.799 31.603 32.500 -0.163 0.000 0.720 238 K HN 0.471 nan 8.250 nan 0.000 0.449 239 F N 1.300 121.132 119.950 -0.196 0.000 2.069 239 F HA -0.266 4.259 4.527 -0.003 0.000 0.298 239 F C 2.252 178.028 175.800 -0.041 0.000 1.113 239 F CA 1.701 59.608 58.000 -0.155 0.000 1.214 239 F CB -0.292 38.615 39.000 -0.155 0.000 0.978 239 F HN -0.001 nan 8.300 nan 0.000 0.474 240 M N -0.033 119.512 119.600 -0.092 0.000 2.067 240 M HA -0.233 4.245 4.480 -0.003 0.000 0.260 240 M C 2.432 178.630 176.300 -0.170 0.000 1.069 240 M CA 1.981 57.183 55.300 -0.163 0.000 1.117 240 M CB -1.976 30.663 32.600 0.065 0.000 1.334 240 M HN 0.408 nan 8.290 nan 0.000 0.407 241 H N 0.830 119.822 119.070 -0.131 0.000 2.261 241 H HA -0.232 4.322 4.556 -0.003 0.000 0.290 241 H C 1.263 176.493 175.328 -0.164 0.000 1.081 241 H CA 2.631 58.613 56.048 -0.111 0.000 1.196 241 H CB -0.225 29.502 29.762 -0.058 0.000 1.350 241 H HN 0.266 nan 8.280 nan 0.000 0.498 242 D N 0.284 120.606 120.400 -0.130 0.000 2.228 242 D HA -0.105 4.534 4.640 -0.003 0.000 0.203 242 D C 2.127 178.239 176.300 -0.312 0.000 0.988 242 D CA 1.203 55.083 54.000 -0.201 0.000 0.864 242 D CB -0.492 40.240 40.800 -0.114 0.000 0.928 242 D HN 0.525 nan 8.370 nan 0.000 0.469 243 A N -0.871 121.693 122.820 -0.426 0.000 2.067 243 A HA 0.355 4.673 4.320 -0.003 0.000 0.217 243 A C 1.967 179.391 177.584 -0.266 0.000 1.156 243 A CA 1.844 53.642 52.037 -0.400 0.000 0.683 243 A CB 0.086 18.737 19.000 -0.582 0.000 0.808 243 A HN 0.333 nan 8.150 nan 0.000 0.455 244 G N -2.127 106.511 108.800 -0.271 0.000 2.905 244 G HA2 0.243 4.201 3.960 -0.003 0.000 0.196 244 G HA3 0.243 4.201 3.960 -0.003 0.000 0.196 244 G C 0.609 175.402 174.900 -0.178 0.000 1.044 244 G CA 0.068 45.039 45.100 -0.214 0.000 0.778 244 G HN 1.437 nan 8.290 nan 0.000 0.474 245 A N 0.972 123.701 122.820 -0.152 0.000 2.547 245 A HA 0.495 4.813 4.320 -0.003 0.000 0.233 245 A C 0.443 177.986 177.584 -0.068 0.000 1.067 245 A CA 0.814 52.796 52.037 -0.092 0.000 0.763 245 A CB 0.073 19.033 19.000 -0.067 0.000 1.007 245 A HN 0.436 nan 8.150 nan 0.000 0.506 246 K N 1.337 121.709 120.400 -0.047 0.000 2.285 246 K HA 0.350 4.668 4.320 -0.003 0.000 0.286 246 K C -1.013 175.571 176.600 -0.028 0.000 1.072 246 K CA -0.293 55.972 56.287 -0.037 0.000 0.913 246 K CB 1.216 33.686 32.500 -0.050 0.000 1.067 246 K HN 0.356 nan 8.250 nan 0.000 0.479 247 V N 6.469 126.380 119.914 -0.005 0.000 2.267 247 V HA 0.049 4.168 4.120 -0.003 0.000 0.254 247 V C 1.220 177.278 176.094 -0.059 0.000 1.144 247 V CA -0.014 62.286 62.300 0.000 0.000 0.992 247 V CB -0.752 31.103 31.823 0.052 0.000 1.199 247 V HN 0.704 nan 8.190 nan 0.000 0.493 248 I N 2.891 123.398 120.570 -0.105 0.000 2.332 248 I HA 0.063 4.232 4.170 -0.003 0.000 0.211 248 I C 1.900 177.907 176.117 -0.183 0.000 1.055 248 I CA 1.286 62.446 61.300 -0.234 0.000 1.366 248 I CB -0.491 37.296 38.000 -0.354 0.000 1.173 248 I HN 0.621 nan 8.210 nan 0.000 0.400 249 G N 0.834 109.588 108.800 -0.077 0.000 2.554 249 G HA2 0.410 4.368 3.960 -0.003 0.000 0.238 249 G HA3 0.410 4.368 3.960 -0.003 0.000 0.238 249 G C -0.899 173.985 174.900 -0.027 0.000 1.259 249 G CA 0.130 45.245 45.100 0.025 0.000 0.843 249 G HN 0.256 nan 8.290 nan 0.000 0.582 250 I N 0.419 120.944 120.570 -0.075 0.000 2.622 250 I HA 0.197 4.365 4.170 -0.003 0.000 0.283 250 I C 0.084 176.109 176.117 -0.154 0.000 1.202 250 I CA -0.110 61.109 61.300 -0.136 0.000 1.075 250 I CB 1.890 39.682 38.000 -0.348 0.000 1.274 250 I HN 0.553 nan 8.210 nan 0.000 0.450 251 S N 3.890 119.560 115.700 -0.051 0.000 2.730 251 S HA 0.880 5.348 4.470 -0.003 0.000 0.284 251 S C -0.857 173.744 174.600 0.002 0.000 1.153 251 S CA -0.112 58.070 58.200 -0.029 0.000 0.995 251 S CB 1.208 64.417 63.200 0.015 0.000 1.058 251 S HN 0.737 nan 8.310 nan 0.000 0.552 252 D N -0.633 119.777 120.400 0.018 0.000 2.838 252 D HA 0.569 5.207 4.640 -0.003 0.000 0.334 252 D C 0.811 177.142 176.300 0.052 0.000 1.315 252 D CA -0.187 53.853 54.000 0.066 0.000 0.917 252 D CB 0.339 41.188 40.800 0.082 0.000 1.435 252 D HN 0.525 nan 8.370 nan 0.000 0.517 253 A N 0.162 123.021 122.820 0.066 0.000 1.915 253 A HA -0.337 3.981 4.320 -0.003 0.000 0.220 253 A C 1.711 179.317 177.584 0.037 0.000 1.198 253 A CA 2.569 54.637 52.037 0.051 0.000 0.647 253 A CB -1.565 17.471 19.000 0.059 0.000 0.825 253 A HN 0.646 nan 8.150 nan 0.000 0.456 254 N N -1.809 116.913 118.700 0.036 0.000 2.173 254 N HA 0.348 5.086 4.740 -0.003 0.000 0.184 254 N C 0.874 176.392 175.510 0.013 0.000 1.025 254 N CA 0.676 53.742 53.050 0.026 0.000 0.852 254 N CB 0.106 38.613 38.487 0.032 0.000 0.998 254 N HN 0.641 nan 8.380 nan 0.000 0.427 255 G N -1.618 107.182 108.800 0.001 0.000 2.341 255 G HA2 0.468 4.426 3.960 -0.003 0.000 0.299 255 G HA3 0.468 4.426 3.960 -0.003 0.000 0.299 255 G C -1.754 173.122 174.900 -0.041 0.000 1.274 255 G CA -0.339 44.754 45.100 -0.013 0.000 0.853 255 G HN 0.235 nan 8.290 nan 0.000 0.493 256 G N -0.253 108.518 108.800 -0.048 0.000 2.707 256 G HA2 0.627 4.585 3.960 -0.003 0.000 0.299 256 G HA3 0.627 4.585 3.960 -0.003 0.000 0.299 256 G C -0.147 174.701 174.900 -0.086 0.000 1.442 256 G CA -0.653 44.404 45.100 -0.071 0.000 1.009 256 G HN 0.602 nan 8.290 nan 0.000 0.515 257 L N 1.041 122.161 121.223 -0.172 0.000 2.476 257 L HA 0.422 4.760 4.340 -0.003 0.000 0.264 257 L C -0.142 176.712 176.870 -0.026 0.000 1.224 257 L CA -0.388 54.332 54.840 -0.199 0.000 0.821 257 L CB 0.740 42.548 42.059 -0.418 0.000 1.101 257 L HN 0.594 nan 8.230 nan 0.000 0.488 258 Y N 1.155 121.363 120.300 -0.154 0.000 2.655 258 Y HA 0.464 5.013 4.550 -0.003 0.000 0.336 258 Y C -0.802 175.048 175.900 -0.083 0.000 1.154 258 Y CA -1.105 56.936 58.100 -0.098 0.000 1.055 258 Y CB 1.973 40.395 38.460 -0.063 0.000 1.295 258 Y HN 0.625 nan 8.280 nan 0.000 0.465 259 N N 3.522 121.789 118.700 -0.722 0.000 4.296 259 N HA 0.135 4.873 4.740 -0.003 0.000 0.183 259 N C -2.822 172.367 175.510 -0.534 0.000 1.159 259 N CA -0.977 51.843 53.050 -0.384 0.000 0.980 259 N CB 1.684 40.044 38.487 -0.211 0.000 1.621 259 N HN 0.296 nan 8.380 nan 0.000 0.861 260 P HA -0.190 nan 4.420 nan 0.000 0.222 260 P C -0.063 177.139 177.300 -0.163 0.000 1.155 260 P CA 1.563 64.557 63.100 -0.177 0.000 0.890 260 P CB 0.251 31.950 31.700 -0.002 0.000 0.790 261 D N -2.004 118.318 120.400 -0.131 0.000 2.385 261 D HA 0.263 4.901 4.640 -0.003 0.000 0.254 261 D C 0.380 176.614 176.300 -0.111 0.000 1.053 261 D CA -0.616 53.327 54.000 -0.095 0.000 0.992 261 D CB 0.987 41.756 40.800 -0.052 0.000 1.145 261 D HN -0.145 nan 8.370 nan 0.000 0.523 262 G N 1.537 110.295 108.800 -0.072 0.000 2.202 262 G HA2 0.185 4.143 3.960 -0.003 0.000 0.251 262 G HA3 0.185 4.143 3.960 -0.003 0.000 0.251 262 G C 0.377 175.248 174.900 -0.048 0.000 1.219 262 G CA -0.134 44.934 45.100 -0.053 0.000 0.943 262 G HN 0.297 nan 8.290 nan 0.000 0.465 263 L N 1.943 123.119 121.223 -0.079 0.000 2.516 263 L HA 0.029 4.367 4.340 -0.003 0.000 0.288 263 L C 0.832 177.699 176.870 -0.005 0.000 1.246 263 L CA 0.322 55.117 54.840 -0.074 0.000 0.844 263 L CB 0.490 42.469 42.059 -0.133 0.000 1.106 263 L HN 0.566 nan 8.230 nan 0.000 0.509 264 D N 1.401 121.809 120.400 0.013 0.000 2.352 264 D HA 0.152 4.790 4.640 -0.003 0.000 0.245 264 D C 1.090 177.412 176.300 0.036 0.000 1.224 264 D CA -0.198 53.839 54.000 0.062 0.000 0.879 264 D CB 0.528 41.403 40.800 0.126 0.000 1.057 264 D HN 0.249 nan 8.370 nan 0.000 0.491 265 I N 5.687 126.235 120.570 -0.037 0.000 2.233 265 I HA -0.069 4.099 4.170 -0.003 0.000 0.243 265 I C -0.729 175.359 176.117 -0.048 0.000 1.093 265 I CA 0.532 61.797 61.300 -0.058 0.000 1.380 265 I CB -2.014 35.901 38.000 -0.142 0.000 1.067 265 I HN 0.415 nan 8.210 nan 0.000 0.413 266 P HA -0.232 nan 4.420 nan 0.000 0.216 266 P C 1.932 179.268 177.300 0.059 0.000 1.150 266 P CA 1.572 64.623 63.100 -0.081 0.000 0.843 266 P CB -0.226 31.412 31.700 -0.104 0.000 0.787 267 Y N 0.096 120.390 120.300 -0.011 0.000 2.070 267 Y HA -0.255 4.293 4.550 -0.003 0.000 0.280 267 Y C 2.094 178.032 175.900 0.064 0.000 1.148 267 Y CA 1.350 59.470 58.100 0.034 0.000 1.125 267 Y CB -0.718 37.778 38.460 0.061 0.000 0.975 267 Y HN -0.209 nan 8.280 nan 0.000 0.492 268 L N -0.831 120.617 121.223 0.374 0.000 2.056 268 L HA -0.244 4.094 4.340 -0.003 0.000 0.207 268 L C 2.251 179.317 176.870 0.327 0.000 1.078 268 L CA 0.608 55.629 54.840 0.302 0.000 0.749 268 L CB -0.839 41.280 42.059 0.099 0.000 0.901 268 L HN 0.229 nan 8.230 nan 0.000 0.433 269 L N -0.231 121.161 121.223 0.282 0.000 2.034 269 L HA -0.326 4.012 4.340 -0.003 0.000 0.217 269 L C 2.347 179.277 176.870 0.100 0.000 1.077 269 L CA 1.910 56.847 54.840 0.163 0.000 0.769 269 L CB -0.968 41.123 42.059 0.054 0.000 0.890 269 L HN 0.378 nan 8.230 nan 0.000 0.435 270 D N -0.608 119.841 120.400 0.081 0.000 2.077 270 D HA -0.141 4.497 4.640 -0.003 0.000 0.196 270 D C 1.464 177.800 176.300 0.059 0.000 0.986 270 D CA 0.951 54.973 54.000 0.036 0.000 0.829 270 D CB 0.226 41.019 40.800 -0.011 0.000 0.983 270 D HN 0.152 nan 8.370 nan 0.000 0.453 271 K N 1.457 121.922 120.400 0.107 0.000 2.589 271 K HA 0.093 4.411 4.320 -0.003 0.000 0.204 271 K C 0.359 177.047 176.600 0.147 0.000 1.029 271 K CA -0.137 56.223 56.287 0.121 0.000 1.177 271 K CB 0.042 32.643 32.500 0.168 0.000 0.902 271 K HN 0.163 nan 8.250 nan 0.000 0.501 272 R N 1.664 122.256 120.500 0.153 0.000 2.623 272 R HA -0.046 4.292 4.340 -0.003 0.000 0.271 272 R C 0.279 176.625 176.300 0.077 0.000 1.043 272 R CA 0.046 56.243 56.100 0.163 0.000 1.083 272 R CB 0.294 30.686 30.300 0.155 0.000 0.974 272 R HN 0.096 nan 8.270 nan 0.000 0.436 273 D N 0.617 121.062 120.400 0.074 0.000 2.382 273 D HA -0.055 4.584 4.640 -0.003 0.000 0.240 273 D C 1.113 177.351 176.300 -0.103 0.000 1.146 273 D CA 0.289 54.281 54.000 -0.012 0.000 0.897 273 D CB 1.325 42.150 40.800 0.041 0.000 1.197 273 D HN 0.357 nan 8.370 nan 0.000 0.432 274 S N 1.961 117.476 115.700 -0.309 0.000 2.369 274 S HA -0.241 4.227 4.470 -0.003 0.000 0.225 274 S C 1.412 175.810 174.600 -0.337 0.000 1.043 274 S CA 1.237 59.158 58.200 -0.465 0.000 1.074 274 S CB -0.508 62.132 63.200 -0.932 0.000 0.962 274 S HN 0.501 nan 8.310 nan 0.000 0.433 275 F N 2.044 122.025 119.950 0.051 0.000 2.740 275 F HA 0.447 4.972 4.527 -0.003 0.000 0.294 275 F C 1.600 177.439 175.800 0.066 0.000 1.225 275 F CA -0.443 57.587 58.000 0.051 0.000 1.426 275 F CB -0.918 38.110 39.000 0.047 0.000 1.021 275 F HN 0.326 nan 8.300 nan 0.000 0.508 276 G N 1.360 110.254 108.800 0.157 0.000 2.333 276 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.296 276 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.296 276 G C -0.238 174.795 174.900 0.222 0.000 1.059 276 G CA -0.284 44.924 45.100 0.180 0.000 1.050 276 G HN 0.152 nan 8.290 nan 0.000 0.508 277 M N -0.219 119.499 119.600 0.197 0.000 2.142 277 M HA 0.624 5.102 4.480 -0.003 0.000 0.299 277 M C 0.204 176.591 176.300 0.145 0.000 0.960 277 M CA -0.731 54.667 55.300 0.165 0.000 0.920 277 M CB 1.473 34.167 32.600 0.156 0.000 1.541 277 M HN 0.017 nan 8.290 nan 0.000 0.429 278 V N 0.974 120.950 119.914 0.103 0.000 4.504 278 V HA 0.577 4.695 4.120 -0.003 0.000 0.298 278 V C 1.238 177.345 176.094 0.022 0.000 1.446 278 V CA 0.534 62.873 62.300 0.065 0.000 0.890 278 V CB 1.002 32.839 31.823 0.023 0.000 1.281 278 V HN 1.019 nan 8.190 nan 0.000 0.461 279 T N 1.004 115.543 114.554 -0.026 0.000 12.566 279 T HA -0.434 3.914 4.350 -0.003 0.000 0.419 279 T C 1.101 175.844 174.700 0.073 0.000 1.442 279 T CA 2.771 64.854 62.100 -0.028 0.000 2.381 279 T CB -2.255 66.564 68.868 -0.081 0.000 2.842 279 T HN 1.260 nan 8.240 nan 0.000 0.781 280 N N 4.010 122.746 118.700 0.060 0.000 2.484 280 N HA 0.001 4.740 4.740 -0.003 0.000 0.193 280 N C 0.954 176.513 175.510 0.083 0.000 1.033 280 N CA 1.793 54.884 53.050 0.068 0.000 0.906 280 N CB -1.053 37.471 38.487 0.063 0.000 0.947 280 N HN 1.044 nan 8.380 nan 0.000 0.448 281 L N -5.012 116.279 121.223 0.112 0.000 2.445 281 L HA 0.703 5.041 4.340 -0.003 0.000 0.252 281 L C -0.988 175.989 176.870 0.179 0.000 1.105 281 L CA -0.987 53.917 54.840 0.108 0.000 0.943 281 L CB 0.067 42.178 42.059 0.086 0.000 1.277 281 L HN -0.129 nan 8.230 nan 0.000 0.465 282 F N -0.480 119.450 119.950 -0.033 0.000 2.807 282 F HA 0.462 4.987 4.527 -0.004 0.000 0.316 282 F C 1.151 176.928 175.800 -0.039 0.000 1.162 282 F CA 0.077 58.043 58.000 -0.056 0.000 0.910 282 F CB 1.568 40.518 39.000 -0.085 0.000 1.314 282 F HN 0.479 nan 8.300 nan 0.000 0.454 283 T N -1.268 113.384 114.554 0.162 0.000 5.474 283 T HA 0.049 4.398 4.350 -0.003 0.000 0.228 283 T C -0.099 174.686 174.700 0.142 0.000 0.839 283 T CA 0.471 62.638 62.100 0.112 0.000 1.834 283 T CB -0.308 68.593 68.868 0.055 0.000 1.181 283 T HN 0.324 nan 8.240 nan 0.000 0.263 284 D N 0.758 121.236 120.400 0.130 0.000 2.341 284 D HA 0.564 5.202 4.640 -0.003 0.000 0.245 284 D C -0.827 175.511 176.300 0.063 0.000 1.106 284 D CA -0.194 53.852 54.000 0.078 0.000 0.905 284 D CB 1.293 42.128 40.800 0.058 0.000 1.202 284 D HN 0.319 nan 8.370 nan 0.000 0.426 285 V N 3.631 123.564 119.914 0.031 0.000 2.735 285 V HA 0.071 4.189 4.120 -0.003 0.000 0.276 285 V C 0.144 176.235 176.094 -0.005 0.000 1.083 285 V CA -0.876 61.426 62.300 0.003 0.000 0.923 285 V CB 1.293 33.119 31.823 0.005 0.000 1.053 285 V HN 0.456 nan 8.190 nan 0.000 0.471 286 I N 2.058 122.619 120.570 -0.014 0.000 3.060 286 I HA 0.460 4.628 4.170 -0.003 0.000 0.285 286 I C 0.857 176.962 176.117 -0.020 0.000 1.190 286 I CA 0.185 61.471 61.300 -0.022 0.000 1.363 286 I CB 1.211 39.184 38.000 -0.044 0.000 1.396 286 I HN 0.706 nan 8.210 nan 0.000 0.607 287 T N 1.277 115.820 114.554 -0.018 0.000 2.828 287 T HA 0.175 4.523 4.350 -0.003 0.000 0.290 287 T C 0.869 175.562 174.700 -0.013 0.000 1.019 287 T CA -0.143 61.950 62.100 -0.012 0.000 1.031 287 T CB 0.672 69.535 68.868 -0.008 0.000 1.001 287 T HN 0.706 nan 8.240 nan 0.000 0.531 288 N N 0.874 119.571 118.700 -0.005 0.000 2.037 288 N HA -0.153 4.585 4.740 -0.003 0.000 0.196 288 N C 1.783 177.291 175.510 -0.004 0.000 1.034 288 N CA 1.910 54.960 53.050 0.000 0.000 0.861 288 N CB -0.464 38.028 38.487 0.008 0.000 1.039 288 N HN 0.764 nan 8.380 nan 0.000 0.427 289 E N 0.485 120.682 120.200 -0.006 0.000 2.130 289 E HA -0.182 4.166 4.350 -0.003 0.000 0.196 289 E C 1.713 178.301 176.600 -0.019 0.000 0.998 289 E CA 1.190 57.586 56.400 -0.008 0.000 0.806 289 E CB -0.086 29.610 29.700 -0.006 0.000 0.738 289 E HN 0.532 nan 8.360 nan 0.000 0.459 290 E N -0.149 120.033 120.200 -0.030 0.000 2.076 290 E HA -0.115 4.234 4.350 -0.003 0.000 0.190 290 E C 1.951 178.507 176.600 -0.074 0.000 0.979 290 E CA 0.419 56.786 56.400 -0.056 0.000 0.807 290 E CB -0.121 29.539 29.700 -0.066 0.000 0.761 290 E HN 0.090 nan 8.360 nan 0.000 0.454 291 L N 1.358 122.551 121.223 -0.050 0.000 2.043 291 L HA -0.202 4.136 4.340 -0.003 0.000 0.212 291 L C 2.015 178.881 176.870 -0.008 0.000 1.075 291 L CA 1.622 56.446 54.840 -0.026 0.000 0.752 291 L CB -0.475 41.590 42.059 0.010 0.000 0.891 291 L HN 0.128 nan 8.230 nan 0.000 0.432 292 L N -0.869 120.352 121.223 -0.004 0.000 2.131 292 L HA -0.191 4.147 4.340 -0.003 0.000 0.210 292 L C 2.170 179.041 176.870 0.001 0.000 1.092 292 L CA 1.324 56.169 54.840 0.008 0.000 0.759 292 L CB -0.446 41.618 42.059 0.007 0.000 0.903 292 L HN 0.353 nan 8.230 nan 0.000 0.435 293 E N -0.840 119.347 120.200 -0.022 0.000 2.479 293 E HA 0.015 4.363 4.350 -0.003 0.000 0.193 293 E C 0.491 177.062 176.600 -0.048 0.000 1.049 293 E CA -0.175 56.209 56.400 -0.027 0.000 0.870 293 E CB 0.389 30.071 29.700 -0.029 0.000 0.944 293 E HN 0.263 nan 8.360 nan 0.000 0.492 294 K N 1.273 121.626 120.400 -0.079 0.000 2.202 294 K HA 0.069 4.387 4.320 -0.003 0.000 0.238 294 K C -0.093 176.510 176.600 0.006 0.000 1.070 294 K CA 0.176 56.383 56.287 -0.133 0.000 0.859 294 K CB 0.217 32.552 32.500 -0.276 0.000 1.140 294 K HN -0.058 nan 8.250 nan 0.000 0.515 295 D N -1.134 119.312 120.400 0.077 0.000 2.181 295 D HA 0.439 5.077 4.640 -0.003 0.000 0.248 295 D C -0.818 175.581 176.300 0.165 0.000 1.020 295 D CA -0.259 53.809 54.000 0.114 0.000 0.891 295 D CB 0.699 41.557 40.800 0.098 0.000 1.187 295 D HN 0.641 nan 8.370 nan 0.000 0.443 296 C N 1.382 120.743 119.300 0.102 0.000 2.948 296 C HA 0.299 4.757 4.460 -0.003 0.000 0.328 296 C C 0.229 175.253 174.990 0.058 0.000 1.289 296 C CA -0.724 58.342 59.018 0.080 0.000 1.200 296 C CB 0.434 28.228 27.740 0.089 0.000 1.341 296 C HN 0.588 nan 8.230 nan 0.000 0.462 297 D N 0.688 121.116 120.400 0.046 0.000 2.149 297 D HA 0.192 4.830 4.640 -0.003 0.000 0.206 297 D C 0.442 176.771 176.300 0.049 0.000 0.967 297 D CA 1.609 55.634 54.000 0.042 0.000 0.848 297 D CB 0.198 41.017 40.800 0.033 0.000 0.998 297 D HN 0.672 nan 8.370 nan 0.000 0.474 298 I N 1.227 121.828 120.570 0.052 0.000 2.465 298 I HA 0.265 4.433 4.170 -0.003 0.000 0.291 298 I C -0.650 175.505 176.117 0.063 0.000 1.014 298 I CA -0.589 60.746 61.300 0.058 0.000 1.093 298 I CB 3.004 41.040 38.000 0.060 0.000 1.267 298 I HN -0.170 nan 8.210 nan 0.000 0.431 299 L N 7.096 128.357 121.223 0.063 0.000 2.341 299 L HA 0.644 4.983 4.340 -0.003 0.000 0.278 299 L C -1.195 175.713 176.870 0.064 0.000 1.005 299 L CA -0.726 54.151 54.840 0.063 0.000 0.818 299 L CB 1.878 43.969 42.059 0.054 0.000 1.259 299 L HN 0.345 nan 8.230 nan 0.000 0.418 300 V N 6.105 126.060 119.914 0.069 0.000 2.289 300 V HA 0.282 4.400 4.120 -0.003 0.000 0.272 300 V C -2.066 174.067 176.094 0.064 0.000 1.026 300 V CA -1.171 61.170 62.300 0.069 0.000 0.807 300 V CB 1.159 33.032 31.823 0.082 0.000 1.044 300 V HN 0.638 nan 8.190 nan 0.000 0.443 301 P HA 0.235 nan 4.420 nan 0.000 0.241 301 P C 0.485 177.812 177.300 0.045 0.000 1.760 301 P CA 0.239 63.367 63.100 0.046 0.000 1.081 301 P CB 0.435 32.156 31.700 0.034 0.000 1.975 302 A N 2.954 125.808 122.820 0.057 0.000 2.377 302 A HA 0.385 4.703 4.320 -0.003 0.000 0.274 302 A C 1.357 178.967 177.584 0.043 0.000 1.178 302 A CA 0.865 52.933 52.037 0.052 0.000 0.836 302 A CB -0.842 18.200 19.000 0.070 0.000 1.111 302 A HN 0.659 nan 8.150 nan 0.000 0.517 303 A N -1.894 120.948 122.820 0.037 0.000 4.793 303 A HA -0.136 4.182 4.320 -0.003 0.000 0.289 303 A C 0.458 178.050 177.584 0.013 0.000 2.136 303 A CA 1.409 53.464 52.037 0.031 0.000 0.718 303 A CB -2.141 16.885 19.000 0.043 0.000 1.188 303 A HN 1.795 nan 8.150 nan 0.000 0.343 304 I N -0.779 119.798 120.570 0.012 0.000 3.516 304 I HA 0.641 4.809 4.170 -0.003 0.000 0.297 304 I C 0.552 176.668 176.117 -0.002 0.000 1.139 304 I CA 0.051 61.352 61.300 0.001 0.000 1.020 304 I CB 0.929 38.932 38.000 0.005 0.000 1.341 304 I HN 0.778 nan 8.210 nan 0.000 0.490 305 S N 1.192 116.887 115.700 -0.008 0.000 2.616 305 S HA 0.311 4.779 4.470 -0.003 0.000 0.277 305 S C 0.040 174.638 174.600 -0.004 0.000 1.234 305 S CA -0.465 57.728 58.200 -0.011 0.000 1.028 305 S CB 0.551 63.739 63.200 -0.020 0.000 0.988 305 S HN 0.626 nan 8.310 nan 0.000 0.522 306 N N 0.729 119.427 118.700 -0.003 0.000 2.708 306 N HA -0.171 4.567 4.740 -0.003 0.000 0.249 306 N C 0.622 176.134 175.510 0.003 0.000 1.097 306 N CA 0.661 53.712 53.050 0.001 0.000 0.710 306 N CB -1.183 37.304 38.487 0.001 0.000 1.032 306 N HN 0.602 nan 8.380 nan 0.000 0.551 307 Q N -0.173 119.630 119.800 0.005 0.000 2.167 307 Q HA 0.100 4.438 4.340 -0.003 0.000 0.202 307 Q C 0.798 176.802 176.000 0.006 0.000 0.970 307 Q CA 1.001 56.809 55.803 0.008 0.000 0.855 307 Q CB 0.431 29.176 28.738 0.012 0.000 0.911 307 Q HN 0.651 nan 8.270 nan 0.000 0.438 308 I N 1.120 121.693 120.570 0.004 0.000 2.382 308 I HA 0.209 4.377 4.170 -0.003 0.000 0.285 308 I C -0.090 176.025 176.117 -0.004 0.000 1.007 308 I CA -0.238 61.062 61.300 -0.001 0.000 1.142 308 I CB 1.899 39.898 38.000 -0.002 0.000 1.289 308 I HN -0.167 nan 8.210 nan 0.000 0.453 309 T N 3.248 117.799 114.554 -0.005 0.000 2.841 309 T HA 0.411 4.759 4.350 -0.003 0.000 0.276 309 T C 1.285 175.980 174.700 -0.009 0.000 1.003 309 T CA -0.006 62.092 62.100 -0.002 0.000 0.995 309 T CB 1.880 70.751 68.868 0.005 0.000 1.260 309 T HN 0.638 nan 8.240 nan 0.000 0.581 310 A N 0.599 123.419 122.820 -0.000 0.000 1.917 310 A HA -0.171 4.147 4.320 -0.003 0.000 0.219 310 A C 2.010 179.613 177.584 0.031 0.000 1.182 310 A CA 1.972 54.014 52.037 0.009 0.000 0.633 310 A CB -0.675 18.338 19.000 0.022 0.000 0.819 310 A HN 0.800 nan 8.150 nan 0.000 0.448 311 K N -0.559 119.859 120.400 0.031 0.000 1.968 311 K HA -0.161 4.157 4.320 -0.003 0.000 0.222 311 K C 1.831 178.457 176.600 0.043 0.000 1.043 311 K CA 1.576 57.887 56.287 0.041 0.000 0.991 311 K CB -0.533 31.983 32.500 0.026 0.000 0.744 311 K HN 0.562 nan 8.250 nan 0.000 0.445 312 N N 0.402 119.114 118.700 0.021 0.000 2.202 312 N HA -0.304 4.434 4.740 -0.003 0.000 0.197 312 N C 1.740 177.252 175.510 0.005 0.000 0.995 312 N CA 0.822 53.880 53.050 0.014 0.000 0.894 312 N CB -0.196 38.293 38.487 0.003 0.000 1.010 312 N HN 0.331 nan 8.380 nan 0.000 0.453 313 A N 0.909 123.712 122.820 -0.029 0.000 1.873 313 A HA -0.228 4.090 4.320 -0.003 0.000 0.218 313 A C 1.629 179.129 177.584 -0.139 0.000 1.193 313 A CA 1.732 53.702 52.037 -0.113 0.000 0.629 313 A CB -1.022 17.855 19.000 -0.205 0.000 0.826 313 A HN 0.444 nan 8.150 nan 0.000 0.447 314 H N -0.364 118.710 119.070 0.006 0.000 2.521 314 H HA -0.004 4.550 4.556 -0.003 0.000 0.286 314 H C 1.433 176.763 175.328 0.004 0.000 1.034 314 H CA 1.119 57.171 56.048 0.005 0.000 1.278 314 H CB 0.060 29.824 29.762 0.004 0.000 1.386 314 H HN 0.439 nan 8.280 nan 0.000 0.567 315 N N 0.237 118.991 118.700 0.091 0.000 2.422 315 N HA -0.002 4.736 4.740 -0.003 0.000 0.181 315 N C -0.118 175.408 175.510 0.027 0.000 1.080 315 N CA 0.192 53.272 53.050 0.050 0.000 0.893 315 N CB 0.210 38.718 38.487 0.034 0.000 0.973 315 N HN 0.185 nan 8.380 nan 0.000 0.456 316 I N 1.784 122.366 120.570 0.019 0.000 2.598 316 I HA -0.063 4.105 4.170 -0.003 0.000 0.284 316 I C 1.382 177.514 176.117 0.025 0.000 1.140 316 I CA 0.409 61.719 61.300 0.017 0.000 1.420 316 I CB 0.857 38.862 38.000 0.009 0.000 1.387 316 I HN -0.087 nan 8.210 nan 0.000 0.553 317 Q N 4.843 124.661 119.800 0.030 0.000 2.319 317 Q HA 0.356 4.694 4.340 -0.003 0.000 0.209 317 Q C 0.455 176.480 176.000 0.041 0.000 0.884 317 Q CA -0.051 55.773 55.803 0.036 0.000 0.938 317 Q CB 0.268 29.028 28.738 0.036 0.000 1.098 317 Q HN 0.741 nan 8.270 nan 0.000 0.517 318 A N 1.432 124.278 122.820 0.043 0.000 2.477 318 A HA 0.182 4.500 4.320 -0.003 0.000 0.246 318 A C 1.275 178.886 177.584 0.045 0.000 1.078 318 A CA 0.473 52.539 52.037 0.047 0.000 0.770 318 A CB 0.310 19.340 19.000 0.049 0.000 1.011 318 A HN 0.294 nan 8.150 nan 0.000 0.494 319 S N 1.699 117.427 115.700 0.048 0.000 2.522 319 S HA 0.197 4.665 4.470 -0.003 0.000 0.227 319 S C 0.322 174.959 174.600 0.061 0.000 0.986 319 S CA 0.495 58.725 58.200 0.051 0.000 0.929 319 S CB -0.487 62.742 63.200 0.049 0.000 0.769 319 S HN 0.554 nan 8.310 nan 0.000 0.529 320 I N 1.463 122.070 120.570 0.062 0.000 2.548 320 I HA 0.381 4.549 4.170 -0.003 0.000 0.287 320 I C -1.476 174.681 176.117 0.068 0.000 1.103 320 I CA -0.879 60.466 61.300 0.074 0.000 1.049 320 I CB 2.469 40.514 38.000 0.075 0.000 1.232 320 I HN -0.148 nan 8.210 nan 0.000 0.429 321 V N 6.928 126.883 119.914 0.068 0.000 2.350 321 V HA 0.329 4.447 4.120 -0.003 0.000 0.285 321 V C -0.065 176.070 176.094 0.069 0.000 1.014 321 V CA -0.666 61.669 62.300 0.059 0.000 0.831 321 V CB 1.873 33.722 31.823 0.043 0.000 1.000 321 V HN 0.422 nan 8.190 nan 0.000 0.433 322 V N 5.134 125.090 119.914 0.071 0.000 2.304 322 V HA 0.292 4.410 4.120 -0.003 0.000 0.269 322 V C 0.417 176.548 176.094 0.062 0.000 1.036 322 V CA -0.627 61.719 62.300 0.077 0.000 0.840 322 V CB 0.883 32.754 31.823 0.081 0.000 1.036 322 V HN 0.890 nan 8.190 nan 0.000 0.466 323 E N 3.618 123.851 120.200 0.054 0.000 2.360 323 E HA 0.226 4.574 4.350 -0.003 0.000 0.269 323 E C 0.676 177.299 176.600 0.038 0.000 1.022 323 E CA -0.129 56.296 56.400 0.041 0.000 0.887 323 E CB 1.538 31.258 29.700 0.033 0.000 0.990 323 E HN 0.585 nan 8.360 nan 0.000 0.426 324 R N 3.059 123.577 120.500 0.030 0.000 2.086 324 R HA 0.238 4.576 4.340 -0.003 0.000 0.194 324 R C 0.384 176.687 176.300 0.005 0.000 1.312 324 R CA 0.729 56.842 56.100 0.021 0.000 1.145 324 R CB 0.013 30.330 30.300 0.028 0.000 1.050 324 R HN 0.510 nan 8.270 nan 0.000 0.479 325 A N 0.956 123.778 122.820 0.003 0.000 2.296 325 A HA 0.259 4.577 4.320 -0.003 0.000 0.264 325 A C -0.703 176.868 177.584 -0.021 0.000 1.097 325 A CA -0.311 51.718 52.037 -0.014 0.000 0.811 325 A CB 0.127 19.121 19.000 -0.011 0.000 1.072 325 A HN 0.553 nan 8.150 nan 0.000 0.495 326 N N -0.976 117.697 118.700 -0.046 0.000 2.472 326 N HA 0.450 5.188 4.740 -0.003 0.000 0.277 326 N C 0.696 176.172 175.510 -0.056 0.000 1.081 326 N CA 1.259 54.270 53.050 -0.064 0.000 0.973 326 N CB 0.777 39.190 38.487 -0.124 0.000 1.105 326 N HN 1.329 nan 8.380 nan 0.000 0.470 327 G N 3.413 112.190 108.800 -0.039 0.000 2.132 327 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.234 327 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.234 327 G C -1.398 173.497 174.900 -0.010 0.000 0.989 327 G CA 0.082 45.165 45.100 -0.027 0.000 0.676 327 G HN 0.669 nan 8.290 nan 0.000 0.522 328 P HA 0.141 nan 4.420 nan 0.000 0.242 328 P C 0.098 177.402 177.300 0.007 0.000 1.197 328 P CA 1.158 64.260 63.100 0.004 0.000 0.765 328 P CB 0.255 31.961 31.700 0.010 0.000 0.936 329 T N -0.740 113.819 114.554 0.009 0.000 3.071 329 T HA 0.314 4.662 4.350 -0.003 0.000 0.311 329 T C -0.054 174.654 174.700 0.012 0.000 1.042 329 T CA -0.508 61.597 62.100 0.008 0.000 1.028 329 T CB 1.900 70.773 68.868 0.008 0.000 1.068 329 T HN 0.019 nan 8.240 nan 0.000 0.451 330 T N 0.312 114.871 114.554 0.008 0.000 2.754 330 T HA 0.482 4.830 4.350 -0.003 0.000 0.286 330 T C 1.659 176.370 174.700 0.017 0.000 0.997 330 T CA -0.772 61.336 62.100 0.014 0.000 0.982 330 T CB 0.361 69.234 68.868 0.009 0.000 1.027 330 T HN 0.477 nan 8.240 nan 0.000 0.529 331 I N 0.397 120.983 120.570 0.026 0.000 2.226 331 I HA -0.140 4.028 4.170 -0.003 0.000 0.245 331 I C 2.254 178.378 176.117 0.012 0.000 1.100 331 I CA 1.445 62.762 61.300 0.029 0.000 1.374 331 I CB -0.380 37.642 38.000 0.038 0.000 1.057 331 I HN 0.689 nan 8.210 nan 0.000 0.413 332 D N 1.132 121.536 120.400 0.006 0.000 2.117 332 D HA -0.116 4.522 4.640 -0.003 0.000 0.198 332 D C 2.279 178.565 176.300 -0.023 0.000 0.982 332 D CA 1.474 55.472 54.000 -0.004 0.000 0.828 332 D CB -0.112 40.690 40.800 0.002 0.000 0.967 332 D HN 0.315 nan 8.370 nan 0.000 0.464 333 A N 0.812 123.618 122.820 -0.023 0.000 1.892 333 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 333 A C 2.388 179.944 177.584 -0.046 0.000 1.188 333 A CA 2.375 54.386 52.037 -0.043 0.000 0.631 333 A CB -1.049 17.935 19.000 -0.027 0.000 0.822 333 A HN 0.228 nan 8.150 nan 0.000 0.447 334 T N -0.366 114.173 114.554 -0.025 0.000 2.788 334 T HA -0.149 4.199 4.350 -0.003 0.000 0.268 334 T C 1.903 176.586 174.700 -0.029 0.000 1.044 334 T CA 1.693 63.779 62.100 -0.023 0.000 1.139 334 T CB -0.197 68.665 68.868 -0.011 0.000 0.867 334 T HN 0.709 nan 8.240 nan 0.000 0.454 335 K N 1.050 121.435 120.400 -0.026 0.000 2.002 335 K HA -0.081 4.237 4.320 -0.003 0.000 0.209 335 K C 2.143 178.718 176.600 -0.042 0.000 1.048 335 K CA 1.430 57.702 56.287 -0.025 0.000 0.930 335 K CB -0.438 32.054 32.500 -0.014 0.000 0.714 335 K HN 0.196 nan 8.250 nan 0.000 0.438 336 I N 1.149 121.675 120.570 -0.074 0.000 2.194 336 I HA -0.285 3.883 4.170 -0.003 0.000 0.246 336 I C 2.054 178.099 176.117 -0.120 0.000 1.093 336 I CA 1.041 62.254 61.300 -0.145 0.000 1.355 336 I CB -0.187 37.624 38.000 -0.316 0.000 1.046 336 I HN 0.171 nan 8.210 nan 0.000 0.413 337 L N -0.071 121.100 121.223 -0.087 0.000 2.156 337 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 337 L C 2.128 178.983 176.870 -0.025 0.000 1.095 337 L CA 1.477 56.286 54.840 -0.052 0.000 0.770 337 L CB -0.879 41.159 42.059 -0.035 0.000 0.914 337 L HN 0.257 nan 8.230 nan 0.000 0.439 338 N N -0.683 118.001 118.700 -0.026 0.000 2.270 338 N HA -0.153 4.586 4.740 -0.003 0.000 0.181 338 N C 1.752 177.257 175.510 -0.009 0.000 1.016 338 N CA 0.773 53.813 53.050 -0.017 0.000 0.870 338 N CB 0.141 38.613 38.487 -0.024 0.000 0.979 338 N HN 0.205 nan 8.380 nan 0.000 0.431 339 E N 0.708 120.902 120.200 -0.010 0.000 2.033 339 E HA -0.178 4.171 4.350 -0.003 0.000 0.199 339 E C 1.768 178.377 176.600 0.015 0.000 1.011 339 E CA 1.061 57.464 56.400 0.006 0.000 0.815 339 E CB -0.255 29.455 29.700 0.017 0.000 0.755 339 E HN 0.485 nan 8.360 nan 0.000 0.451 340 R N -0.504 120.004 120.500 0.015 0.000 2.285 340 R HA -0.049 4.289 4.340 -0.003 0.000 0.213 340 R C 1.424 177.740 176.300 0.026 0.000 1.068 340 R CA 0.767 56.883 56.100 0.027 0.000 1.004 340 R CB -0.051 30.265 30.300 0.027 0.000 0.873 340 R HN 0.363 nan 8.270 nan 0.000 0.467 341 G N 0.967 109.780 108.800 0.021 0.000 2.141 341 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.231 341 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.231 341 G C 0.089 175.014 174.900 0.041 0.000 0.984 341 G CA 0.180 45.298 45.100 0.029 0.000 0.660 341 G HN 0.306 nan 8.290 nan 0.000 0.525 342 V N 1.493 121.428 119.914 0.035 0.000 2.446 342 V HA 0.573 4.691 4.120 -0.003 0.000 0.276 342 V C 0.973 177.100 176.094 0.055 0.000 1.030 342 V CA -0.539 61.787 62.300 0.044 0.000 1.033 342 V CB 0.932 32.773 31.823 0.030 0.000 0.993 342 V HN 0.734 nan 8.190 nan 0.000 0.477 343 L N 7.602 128.876 121.223 0.086 0.000 2.678 343 L HA 0.273 4.611 4.340 -0.003 0.000 0.276 343 L C -0.182 176.745 176.870 0.096 0.000 1.142 343 L CA 0.673 55.584 54.840 0.117 0.000 0.961 343 L CB 0.107 42.270 42.059 0.174 0.000 1.291 343 L HN 0.791 nan 8.230 nan 0.000 0.476 344 L N 5.926 127.187 121.223 0.062 0.000 2.260 344 L HA 0.405 4.743 4.340 -0.003 0.000 0.289 344 L C -0.571 176.327 176.870 0.046 0.000 1.057 344 L CA -0.133 54.735 54.840 0.046 0.000 0.811 344 L CB 1.117 43.184 42.059 0.014 0.000 1.184 344 L HN 0.328 nan 8.230 nan 0.000 0.429 345 V N 8.026 127.988 119.914 0.079 0.000 2.334 345 V HA 0.366 4.484 4.120 -0.003 0.000 0.267 345 V C -1.965 174.160 176.094 0.052 0.000 1.040 345 V CA -1.497 60.857 62.300 0.090 0.000 0.866 345 V CB 0.662 32.610 31.823 0.208 0.000 1.019 345 V HN 0.688 nan 8.190 nan 0.000 0.468 346 P HA 0.183 nan 4.420 nan 0.000 0.277 346 P C 0.400 177.722 177.300 0.036 0.000 1.240 346 P CA -0.345 62.757 63.100 0.003 0.000 0.798 346 P CB 0.802 32.465 31.700 -0.062 0.000 0.979 347 D N 1.817 122.245 120.400 0.046 0.000 2.348 347 D HA -0.110 4.528 4.640 -0.003 0.000 0.216 347 D C 1.539 177.880 176.300 0.069 0.000 0.970 347 D CA 0.415 54.444 54.000 0.049 0.000 0.889 347 D CB -0.418 40.400 40.800 0.029 0.000 0.912 347 D HN 0.322 nan 8.370 nan 0.000 0.524 348 I N -0.104 120.534 120.570 0.114 0.000 2.361 348 I HA -0.237 3.932 4.170 -0.003 0.000 0.251 348 I C 2.125 178.310 176.117 0.113 0.000 1.133 348 I CA 0.653 62.056 61.300 0.172 0.000 1.413 348 I CB 0.093 38.305 38.000 0.352 0.000 1.073 348 I HN -0.001 nan 8.210 nan 0.000 0.424 349 L N 0.805 122.073 121.223 0.077 0.000 2.102 349 L HA 0.107 4.445 4.340 -0.003 0.000 0.202 349 L C 2.430 179.346 176.870 0.077 0.000 1.076 349 L CA 2.023 56.905 54.840 0.069 0.000 0.761 349 L CB -0.832 41.258 42.059 0.053 0.000 0.921 349 L HN 0.144 nan 8.230 nan 0.000 0.444 350 A N -0.942 121.922 122.820 0.074 0.000 2.014 350 A HA -0.097 4.221 4.320 -0.003 0.000 0.218 350 A C 2.214 179.817 177.584 0.031 0.000 1.163 350 A CA 1.416 53.492 52.037 0.066 0.000 0.652 350 A CB -0.807 18.232 19.000 0.064 0.000 0.808 350 A HN 0.618 nan 8.150 nan 0.000 0.449 351 S N -1.047 114.668 115.700 0.025 0.000 2.577 351 S HA 0.459 4.928 4.470 -0.003 0.000 0.219 351 S C 1.516 176.116 174.600 -0.001 0.000 0.962 351 S CA 0.564 58.764 58.200 -0.000 0.000 0.921 351 S CB 0.040 63.238 63.200 -0.004 0.000 0.789 351 S HN 0.695 nan 8.310 nan 0.000 0.497 352 A N 1.556 124.386 122.820 0.017 0.000 2.172 352 A HA 0.289 4.607 4.320 -0.003 0.000 0.216 352 A C 2.130 179.706 177.584 -0.012 0.000 1.154 352 A CA 1.022 53.068 52.037 0.014 0.000 0.701 352 A CB -1.381 17.637 19.000 0.031 0.000 0.789 352 A HN 0.639 nan 8.150 nan 0.000 0.465 353 G N -0.046 108.741 108.800 -0.021 0.000 2.442 353 G HA2 -0.028 3.930 3.960 -0.003 0.000 0.219 353 G HA3 -0.028 3.930 3.960 -0.003 0.000 0.219 353 G C 1.477 176.345 174.900 -0.054 0.000 1.141 353 G CA 1.210 46.286 45.100 -0.040 0.000 0.763 353 G HN 0.632 nan 8.290 nan 0.000 0.554 354 G N 0.294 109.066 108.800 -0.047 0.000 2.480 354 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.216 354 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.216 354 G C 1.800 176.679 174.900 -0.034 0.000 1.200 354 G CA 1.295 46.368 45.100 -0.045 0.000 0.782 354 G HN 0.401 nan 8.290 nan 0.000 0.554 355 V N 0.917 120.819 119.914 -0.021 0.000 2.392 355 V HA -0.192 3.926 4.120 -0.003 0.000 0.249 355 V C 3.042 179.137 176.094 0.000 0.000 1.059 355 V CA 3.062 65.364 62.300 0.002 0.000 1.051 355 V CB -0.790 31.044 31.823 0.017 0.000 0.658 355 V HN 0.453 nan 8.190 nan 0.000 0.455 356 T N -0.261 114.250 114.554 -0.072 0.000 2.708 356 T HA -0.160 4.188 4.350 -0.003 0.000 0.266 356 T C 1.780 176.237 174.700 -0.404 0.000 1.037 356 T CA 1.868 63.838 62.100 -0.217 0.000 1.146 356 T CB -0.277 68.435 68.868 -0.261 0.000 0.865 356 T HN 0.395 nan 8.240 nan 0.000 0.435 357 V N 1.968 121.742 119.914 -0.235 0.000 2.871 357 V HA -0.089 4.029 4.120 -0.003 0.000 0.256 357 V C 2.731 178.840 176.094 0.025 0.000 1.082 357 V CA 1.515 63.755 62.300 -0.100 0.000 1.105 357 V CB -0.617 31.230 31.823 0.039 0.000 0.713 357 V HN 0.649 nan 8.190 nan 0.000 0.473 358 S N 0.165 115.884 115.700 0.031 0.000 2.383 358 S HA -0.274 4.194 4.470 -0.003 0.000 0.227 358 S C 2.068 176.796 174.600 0.213 0.000 1.026 358 S CA 1.618 59.869 58.200 0.085 0.000 0.981 358 S CB -0.671 62.553 63.200 0.039 0.000 0.818 358 S HN 0.636 nan 8.310 nan 0.000 0.472 359 Y N 2.069 122.444 120.300 0.126 0.000 2.097 359 Y HA -0.071 4.477 4.550 -0.003 0.000 0.282 359 Y C 1.804 177.931 175.900 0.378 0.000 1.152 359 Y CA 1.330 59.592 58.100 0.271 0.000 1.136 359 Y CB -1.022 37.481 38.460 0.071 0.000 0.975 359 Y HN 0.243 nan 8.280 nan 0.000 0.498 360 F N 1.252 121.132 119.950 -0.116 0.000 2.192 360 F HA -0.192 4.333 4.527 -0.003 0.000 0.301 360 F C 2.613 178.188 175.800 -0.376 0.000 1.079 360 F CA 1.546 59.369 58.000 -0.295 0.000 1.303 360 F CB -1.237 37.765 39.000 0.003 0.000 1.024 360 F HN 0.328 nan 8.300 nan 0.000 0.494 361 E N -0.895 119.331 120.200 0.043 0.000 2.072 361 E HA -0.259 4.089 4.350 -0.003 0.000 0.191 361 E C 2.267 178.877 176.600 0.017 0.000 0.985 361 E CA 1.242 57.637 56.400 -0.009 0.000 0.801 361 E CB -0.507 29.238 29.700 0.075 0.000 0.750 361 E HN 0.421 nan 8.360 nan 0.000 0.452 362 W N 0.948 122.216 121.300 -0.053 0.000 2.335 362 W HA -0.246 4.412 4.660 -0.003 0.000 0.311 362 W C 1.936 178.401 176.519 -0.090 0.000 1.213 362 W CA 1.826 59.175 57.345 0.006 0.000 1.274 362 W CB -0.525 29.049 29.460 0.191 0.000 1.148 362 W HN -0.074 nan 8.180 nan 0.000 0.498 363 V N 1.051 120.839 119.914 -0.210 0.000 2.282 363 V HA -0.399 3.719 4.120 -0.003 0.000 0.249 363 V C 2.340 178.117 176.094 -0.528 0.000 1.057 363 V CA 2.545 64.573 62.300 -0.453 0.000 1.032 363 V CB -1.224 30.386 31.823 -0.356 0.000 0.645 363 V HN 0.316 nan 8.190 nan 0.000 0.447 364 Q N -0.254 119.127 119.800 -0.698 0.000 2.124 364 Q HA -0.197 4.141 4.340 -0.003 0.000 0.202 364 Q C 2.247 177.806 176.000 -0.734 0.000 0.977 364 Q CA 1.619 56.881 55.803 -0.902 0.000 0.850 364 Q CB -0.261 27.787 28.738 -1.150 0.000 0.901 364 Q HN 0.655 nan 8.270 nan 0.000 0.429 365 N N 0.751 119.198 118.700 -0.421 0.000 2.084 365 N HA -0.139 4.599 4.740 -0.003 0.000 0.190 365 N C 1.397 176.771 175.510 -0.227 0.000 1.030 365 N CA 1.083 54.020 53.050 -0.188 0.000 0.849 365 N CB -0.513 37.950 38.487 -0.041 0.000 1.012 365 N HN 0.238 nan 8.380 nan 0.000 0.423 366 N N 1.521 119.989 118.700 -0.386 0.000 2.061 366 N HA -0.180 4.558 4.740 -0.003 0.000 0.193 366 N C 1.615 176.995 175.510 -0.218 0.000 1.030 366 N CA 1.224 54.061 53.050 -0.355 0.000 0.856 366 N CB -0.347 37.807 38.487 -0.555 0.000 1.023 366 N HN 0.618 nan 8.380 nan 0.000 0.424 367 Q N -1.217 118.446 119.800 -0.228 0.000 2.432 367 Q HA 0.248 4.586 4.340 -0.003 0.000 0.205 367 Q C 0.890 176.846 176.000 -0.075 0.000 0.945 367 Q CA 0.652 56.379 55.803 -0.126 0.000 0.924 367 Q CB 0.209 28.901 28.738 -0.078 0.000 1.016 367 Q HN 0.241 nan 8.270 nan 0.000 0.503 368 G N 1.037 109.760 108.800 -0.127 0.000 2.198 368 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.260 368 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.260 368 G C -0.700 174.208 174.900 0.013 0.000 1.025 368 G CA 0.583 45.674 45.100 -0.016 0.000 0.769 368 G HN 0.507 nan 8.290 nan 0.000 0.507 369 Y N -0.593 119.423 120.300 -0.472 0.000 2.401 369 Y HA 0.616 5.164 4.550 -0.004 0.000 0.330 369 Y C -0.935 174.592 175.900 -0.622 0.000 1.071 369 Y CA -1.761 56.161 58.100 -0.295 0.000 1.049 369 Y CB 1.256 39.662 38.460 -0.091 0.000 1.239 369 Y HN 0.143 nan 8.280 nan 0.000 0.437 370 Y N 4.697 124.604 120.300 -0.655 0.000 2.341 370 Y HA 0.362 4.910 4.550 -0.004 0.000 0.337 370 Y C -0.724 174.987 175.900 -0.314 0.000 1.014 370 Y CA -0.749 57.071 58.100 -0.468 0.000 1.111 370 Y CB 0.926 39.203 38.460 -0.306 0.000 1.194 370 Y HN 0.503 nan 8.280 nan 0.000 0.462 371 W N 1.810 123.026 121.300 -0.141 0.000 2.303 371 W HA 0.387 5.046 4.660 -0.002 0.000 0.334 371 W C 0.368 176.856 176.519 -0.053 0.000 1.197 371 W CA -1.684 55.599 57.345 -0.104 0.000 1.262 371 W CB 0.791 30.195 29.460 -0.093 0.000 1.153 371 W HN 0.527 nan 8.180 nan 0.000 0.596 372 S N 0.136 115.946 115.700 0.184 0.000 2.584 372 S HA -0.007 4.461 4.470 -0.003 0.000 0.270 372 S C 1.082 175.753 174.600 0.118 0.000 1.346 372 S CA 0.040 58.304 58.200 0.106 0.000 1.018 372 S CB 0.949 64.188 63.200 0.065 0.000 0.899 372 S HN 0.560 nan 8.310 nan 0.000 0.542 373 E N 0.659 120.913 120.200 0.089 0.000 2.265 373 E HA -0.236 4.113 4.350 -0.003 0.000 0.196 373 E C 1.073 177.724 176.600 0.085 0.000 0.996 373 E CA 1.480 57.936 56.400 0.093 0.000 0.832 373 E CB -0.304 29.441 29.700 0.075 0.000 0.756 373 E HN 0.793 nan 8.360 nan 0.000 0.491 374 E N 1.388 121.626 120.200 0.063 0.000 2.076 374 E HA -0.091 4.257 4.350 -0.003 0.000 0.190 374 E C 1.872 178.487 176.600 0.024 0.000 0.979 374 E CA 1.174 57.601 56.400 0.045 0.000 0.807 374 E CB -0.012 29.706 29.700 0.030 0.000 0.761 374 E HN 0.383 nan 8.360 nan 0.000 0.454 375 E N 0.347 120.550 120.200 0.006 0.000 2.085 375 E HA -0.176 4.172 4.350 -0.003 0.000 0.194 375 E C 2.074 178.640 176.600 -0.056 0.000 0.994 375 E CA 1.370 57.723 56.400 -0.079 0.000 0.801 375 E CB -0.069 29.553 29.700 -0.131 0.000 0.743 375 E HN 0.065 nan 8.360 nan 0.000 0.453 376 V N 1.341 121.312 119.914 0.095 0.000 2.343 376 V HA -0.276 3.842 4.120 -0.003 0.000 0.247 376 V C 2.327 178.533 176.094 0.188 0.000 1.051 376 V CA 1.819 64.238 62.300 0.199 0.000 1.036 376 V CB -0.739 31.259 31.823 0.292 0.000 0.654 376 V HN 0.324 nan 8.190 nan 0.000 0.451 377 A N -0.345 122.553 122.820 0.130 0.000 1.877 377 A HA -0.292 4.026 4.320 -0.003 0.000 0.216 377 A C 2.308 179.946 177.584 0.090 0.000 1.186 377 A CA 2.105 54.211 52.037 0.115 0.000 0.620 377 A CB -0.565 18.489 19.000 0.090 0.000 0.822 377 A HN 0.621 nan 8.150 nan 0.000 0.443 378 E N -0.067 120.158 120.200 0.041 0.000 2.051 378 E HA -0.239 4.109 4.350 -0.003 0.000 0.192 378 E C 1.983 178.592 176.600 0.015 0.000 0.991 378 E CA 1.542 57.949 56.400 0.012 0.000 0.799 378 E CB -0.126 29.554 29.700 -0.033 0.000 0.748 378 E HN 0.625 nan 8.360 nan 0.000 0.449 379 K N 0.577 120.960 120.400 -0.028 0.000 2.063 379 K HA -0.144 4.174 4.320 -0.003 0.000 0.208 379 K C 2.322 179.109 176.600 0.312 0.000 1.048 379 K CA 1.222 57.511 56.287 0.003 0.000 0.928 379 K CB -0.238 32.017 32.500 -0.409 0.000 0.713 379 K HN 0.223 nan 8.250 nan 0.000 0.442 380 L N 1.471 122.935 121.223 0.400 0.000 2.012 380 L HA -0.253 4.086 4.340 -0.003 0.000 0.210 380 L C 2.720 179.701 176.870 0.185 0.000 1.073 380 L CA 1.636 56.688 54.840 0.352 0.000 0.748 380 L CB -0.270 41.941 42.059 0.254 0.000 0.891 380 L HN 0.235 nan 8.230 nan 0.000 0.431 381 R N -0.455 120.123 120.500 0.129 0.000 2.075 381 R HA -0.156 4.183 4.340 -0.003 0.000 0.232 381 R C 2.338 178.685 176.300 0.079 0.000 1.126 381 R CA 1.691 57.836 56.100 0.076 0.000 0.963 381 R CB -0.911 29.417 30.300 0.047 0.000 0.858 381 R HN 0.415 nan 8.270 nan 0.000 0.435 382 S N 0.835 116.590 115.700 0.091 0.000 2.382 382 S HA -0.087 4.381 4.470 -0.003 0.000 0.228 382 S C 2.108 176.774 174.600 0.111 0.000 1.027 382 S CA 1.185 59.435 58.200 0.083 0.000 0.991 382 S CB -0.440 62.798 63.200 0.063 0.000 0.823 382 S HN 0.200 nan 8.310 nan 0.000 0.469 383 V N 2.226 122.236 119.914 0.159 0.000 2.332 383 V HA -0.167 3.951 4.120 -0.003 0.000 0.248 383 V C 2.809 178.968 176.094 0.109 0.000 1.055 383 V CA 2.033 64.421 62.300 0.147 0.000 1.038 383 V CB -0.757 31.175 31.823 0.182 0.000 0.651 383 V HN 0.496 nan 8.190 nan 0.000 0.450 384 M N -0.758 118.903 119.600 0.100 0.000 2.132 384 M HA -0.098 4.380 4.480 -0.003 0.000 0.263 384 M C 2.285 178.656 176.300 0.118 0.000 1.065 384 M CA 1.484 56.841 55.300 0.094 0.000 1.122 384 M CB -1.081 31.556 32.600 0.063 0.000 1.365 384 M HN 0.273 nan 8.290 nan 0.000 0.411 385 V N 0.252 120.218 119.914 0.087 0.000 2.255 385 V HA -0.276 3.843 4.120 -0.003 0.000 0.247 385 V C 2.487 178.664 176.094 0.138 0.000 1.051 385 V CA 2.133 64.484 62.300 0.085 0.000 1.018 385 V CB -0.916 30.933 31.823 0.043 0.000 0.641 385 V HN 0.439 nan 8.190 nan 0.000 0.445 386 S N -0.010 115.757 115.700 0.110 0.000 2.365 386 S HA -0.232 4.236 4.470 -0.003 0.000 0.225 386 S C 2.188 176.856 174.600 0.114 0.000 1.039 386 S CA 1.886 60.148 58.200 0.104 0.000 1.033 386 S CB -0.431 62.821 63.200 0.086 0.000 0.887 386 S HN 0.594 nan 8.310 nan 0.000 0.447 387 S N 0.885 116.654 115.700 0.115 0.000 2.368 387 S HA -0.047 4.421 4.470 -0.003 0.000 0.225 387 S C 1.507 176.179 174.600 0.120 0.000 1.030 387 S CA 1.032 59.292 58.200 0.099 0.000 0.999 387 S CB -0.451 62.802 63.200 0.088 0.000 0.844 387 S HN 0.512 nan 8.310 nan 0.000 0.459 388 F N 2.436 122.407 119.950 0.035 0.000 2.095 388 F HA -0.145 4.381 4.527 -0.002 0.000 0.298 388 F C 2.555 178.396 175.800 0.069 0.000 1.104 388 F CA 1.574 59.596 58.000 0.037 0.000 1.232 388 F CB -0.137 38.865 39.000 0.004 0.000 0.987 388 F HN 0.082 nan 8.300 nan 0.000 0.475 389 E N -0.299 120.049 120.200 0.247 0.000 2.047 389 E HA -0.201 4.147 4.350 -0.003 0.000 0.191 389 E C 2.415 179.091 176.600 0.126 0.000 0.987 389 E CA 1.812 58.332 56.400 0.200 0.000 0.799 389 E CB -0.828 28.972 29.700 0.167 0.000 0.752 389 E HN 0.472 nan 8.360 nan 0.000 0.449 390 T N -0.368 114.236 114.554 0.084 0.000 2.867 390 T HA -0.067 4.281 4.350 -0.003 0.000 0.268 390 T C 2.068 176.777 174.700 0.015 0.000 1.057 390 T CA 1.043 63.175 62.100 0.054 0.000 1.136 390 T CB -0.245 68.650 68.868 0.046 0.000 0.874 390 T HN 0.098 nan 8.240 nan 0.000 0.466 391 I N -0.778 119.776 120.570 -0.028 0.000 2.439 391 I HA 0.021 4.189 4.170 -0.003 0.000 0.251 391 I C 2.274 178.331 176.117 -0.100 0.000 1.139 391 I CA 0.971 62.220 61.300 -0.085 0.000 1.438 391 I CB -0.414 37.507 38.000 -0.132 0.000 1.085 391 I HN 0.239 nan 8.210 nan 0.000 0.427 392 Y N 2.006 122.161 120.300 -0.242 0.000 2.109 392 Y HA -0.254 4.295 4.550 -0.002 0.000 0.285 392 Y C 2.691 178.541 175.900 -0.082 0.000 1.131 392 Y CA 1.609 59.585 58.100 -0.208 0.000 1.121 392 Y CB -0.186 38.149 38.460 -0.209 0.000 0.987 392 Y HN 0.088 nan 8.280 nan 0.000 0.495 393 Q N -0.710 119.111 119.800 0.035 0.000 2.291 393 Q HA -0.156 4.182 4.340 -0.003 0.000 0.206 393 Q C 2.377 178.363 176.000 -0.023 0.000 0.976 393 Q CA 1.774 57.573 55.803 -0.008 0.000 0.875 393 Q CB -0.941 27.838 28.738 0.069 0.000 0.927 393 Q HN 0.620 nan 8.270 nan 0.000 0.450 394 T N -1.426 113.117 114.554 -0.018 0.000 3.009 394 T HA 0.143 4.491 4.350 -0.003 0.000 0.258 394 T C 1.895 176.597 174.700 0.003 0.000 1.063 394 T CA 0.930 63.051 62.100 0.034 0.000 1.139 394 T CB 0.007 68.870 68.868 -0.007 0.000 0.890 394 T HN 0.188 nan 8.240 nan 0.000 0.471 395 A N 1.881 124.640 122.820 -0.102 0.000 1.873 395 A HA 0.155 4.473 4.320 -0.003 0.000 0.218 395 A C 2.841 180.340 177.584 -0.142 0.000 1.193 395 A CA 2.435 54.387 52.037 -0.141 0.000 0.629 395 A CB -1.597 17.267 19.000 -0.226 0.000 0.826 395 A HN 0.826 nan 8.150 nan 0.000 0.447 396 A N -1.551 121.133 122.820 -0.226 0.000 1.877 396 A HA -0.091 4.227 4.320 -0.003 0.000 0.216 396 A C 2.340 179.867 177.584 -0.095 0.000 1.186 396 A CA 2.384 54.302 52.037 -0.198 0.000 0.620 396 A CB -1.353 17.495 19.000 -0.253 0.000 0.822 396 A HN 0.443 nan 8.150 nan 0.000 0.443 397 T N -0.885 113.640 114.554 -0.048 0.000 2.746 397 T HA -0.113 4.235 4.350 -0.003 0.000 0.267 397 T C 1.516 176.136 174.700 -0.134 0.000 1.039 397 T CA 1.494 63.555 62.100 -0.065 0.000 1.142 397 T CB -0.381 68.475 68.868 -0.020 0.000 0.866 397 T HN 0.644 nan 8.240 nan 0.000 0.444 398 H N 0.379 119.406 119.070 -0.070 0.000 2.551 398 H HA 0.254 4.808 4.556 -0.003 0.000 0.271 398 H C 0.302 175.593 175.328 -0.062 0.000 0.984 398 H CA 0.102 56.115 56.048 -0.059 0.000 1.164 398 H CB 0.327 30.057 29.762 -0.052 0.000 1.437 398 H HN 0.319 nan 8.280 nan 0.000 0.550 399 K N 0.826 121.234 120.400 0.013 0.000 3.150 399 K HA -0.148 4.170 4.320 -0.003 0.000 0.267 399 K C -0.263 176.329 176.600 -0.014 0.000 1.028 399 K CA 0.526 56.800 56.287 -0.022 0.000 0.753 399 K CB -1.550 30.934 32.500 -0.028 0.000 1.288 399 K HN 0.206 nan 8.250 nan 0.000 0.473 400 V N -2.590 117.312 119.914 -0.020 0.000 3.158 400 V HA 0.627 4.745 4.120 -0.003 0.000 0.315 400 V C 0.254 176.307 176.094 -0.069 0.000 1.148 400 V CA -0.847 61.432 62.300 -0.036 0.000 1.042 400 V CB 1.922 33.725 31.823 -0.032 0.000 1.101 400 V HN 0.269 nan 8.190 nan 0.000 0.448 401 D N 0.904 121.261 120.400 -0.071 0.000 2.398 401 D HA 0.196 4.835 4.640 -0.003 0.000 0.247 401 D C 1.066 177.294 176.300 -0.120 0.000 1.227 401 D CA -0.543 53.406 54.000 -0.086 0.000 0.980 401 D CB 0.410 41.169 40.800 -0.068 0.000 1.106 401 D HN 0.407 nan 8.370 nan 0.000 0.493 402 M N -0.560 118.967 119.600 -0.121 0.000 2.229 402 M HA -0.067 4.411 4.480 -0.003 0.000 0.264 402 M C 2.084 178.260 176.300 -0.205 0.000 1.063 402 M CA 1.157 56.368 55.300 -0.148 0.000 1.114 402 M CB -0.800 31.730 32.600 -0.118 0.000 1.387 402 M HN 0.574 nan 8.290 nan 0.000 0.420 403 R N 0.668 121.029 120.500 -0.232 0.000 2.062 403 R HA -0.086 4.253 4.340 -0.003 0.000 0.231 403 R C 2.268 178.191 176.300 -0.628 0.000 1.136 403 R CA 1.153 56.996 56.100 -0.428 0.000 0.948 403 R CB -0.317 29.779 30.300 -0.339 0.000 0.845 403 R HN 0.313 nan 8.270 nan 0.000 0.430 404 L N 0.313 121.334 121.223 -0.338 0.000 2.046 404 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 404 L C 2.387 179.159 176.870 -0.165 0.000 1.077 404 L CA 1.560 56.286 54.840 -0.190 0.000 0.747 404 L CB -0.473 41.545 42.059 -0.068 0.000 0.896 404 L HN 0.339 nan 8.230 nan 0.000 0.432 405 A N -0.246 122.470 122.820 -0.174 0.000 1.902 405 A HA -0.206 4.112 4.320 -0.003 0.000 0.217 405 A C 2.445 179.948 177.584 -0.134 0.000 1.181 405 A CA 1.725 53.674 52.037 -0.146 0.000 0.623 405 A CB -0.732 18.184 19.000 -0.141 0.000 0.818 405 A HN 0.545 nan 8.150 nan 0.000 0.443 406 A N -0.988 121.719 122.820 -0.188 0.000 1.877 406 A HA -0.147 4.171 4.320 -0.003 0.000 0.216 406 A C 2.109 179.686 177.584 -0.011 0.000 1.186 406 A CA 1.516 53.474 52.037 -0.133 0.000 0.620 406 A CB -1.026 17.862 19.000 -0.188 0.000 0.822 406 A HN 0.685 nan 8.150 nan 0.000 0.443 407 Y N -0.711 119.551 120.300 -0.062 0.000 2.207 407 Y HA -0.269 4.279 4.550 -0.003 0.000 0.287 407 Y C 2.661 178.503 175.900 -0.097 0.000 1.156 407 Y CA 1.131 59.171 58.100 -0.100 0.000 1.182 407 Y CB -0.429 37.962 38.460 -0.115 0.000 0.979 407 Y HN 0.256 nan 8.280 nan 0.000 0.521 408 M N -0.490 119.140 119.600 0.051 0.000 2.132 408 M HA -0.174 4.304 4.480 -0.003 0.000 0.263 408 M C 2.514 178.807 176.300 -0.012 0.000 1.065 408 M CA 2.092 57.384 55.300 -0.013 0.000 1.122 408 M CB -0.459 32.080 32.600 -0.101 0.000 1.365 408 M HN 0.252 nan 8.290 nan 0.000 0.411 409 T N -0.952 113.593 114.554 -0.016 0.000 2.985 409 T HA -0.000 4.348 4.350 -0.003 0.000 0.266 409 T C 1.773 176.478 174.700 0.009 0.000 1.076 409 T CA 1.371 63.468 62.100 -0.006 0.000 1.135 409 T CB -0.551 68.310 68.868 -0.011 0.000 0.890 409 T HN 0.459 nan 8.240 nan 0.000 0.480 410 G N 1.123 109.936 108.800 0.021 0.000 2.421 410 G HA2 -0.081 3.877 3.960 -0.003 0.000 0.216 410 G HA3 -0.081 3.877 3.960 -0.003 0.000 0.216 410 G C 1.424 176.323 174.900 -0.003 0.000 1.171 410 G CA 0.962 46.073 45.100 0.018 0.000 0.775 410 G HN 0.526 nan 8.290 nan 0.000 0.543 411 I N -0.256 120.306 120.570 -0.013 0.000 3.035 411 I HA 0.278 4.446 4.170 -0.003 0.000 0.271 411 I C 2.478 178.577 176.117 -0.030 0.000 1.190 411 I CA -0.021 61.263 61.300 -0.026 0.000 1.472 411 I CB -0.247 37.726 38.000 -0.046 0.000 1.116 411 I HN 0.054 nan 8.210 nan 0.000 0.443 412 R N 0.661 121.162 120.500 0.001 0.000 2.134 412 R HA -0.249 4.089 4.340 -0.003 0.000 0.248 412 R C 2.048 178.360 176.300 0.020 0.000 1.143 412 R CA 1.807 57.930 56.100 0.038 0.000 0.957 412 R CB -0.040 30.288 30.300 0.046 0.000 0.867 412 R HN 0.197 nan 8.270 nan 0.000 0.441 413 K N -0.238 120.166 120.400 0.008 0.000 2.025 413 K HA -0.024 4.294 4.320 -0.003 0.000 0.207 413 K C 2.178 178.766 176.600 -0.021 0.000 1.049 413 K CA 1.516 57.807 56.287 0.007 0.000 0.933 413 K CB -0.511 31.988 32.500 -0.002 0.000 0.714 413 K HN 0.101 nan 8.250 nan 0.000 0.438 414 S N 1.546 117.221 115.700 -0.043 0.000 2.370 414 S HA -0.164 4.304 4.470 -0.003 0.000 0.226 414 S C 2.185 176.711 174.600 -0.124 0.000 1.033 414 S CA 1.409 59.562 58.200 -0.079 0.000 1.011 414 S CB -0.346 62.813 63.200 -0.068 0.000 0.852 414 S HN 0.476 nan 8.310 nan 0.000 0.457 415 A N 1.500 124.230 122.820 -0.150 0.000 1.877 415 A HA -0.164 4.154 4.320 -0.003 0.000 0.216 415 A C 2.036 179.507 177.584 -0.188 0.000 1.186 415 A CA 1.619 53.480 52.037 -0.292 0.000 0.620 415 A CB -0.621 18.039 19.000 -0.566 0.000 0.822 415 A HN 0.548 nan 8.150 nan 0.000 0.443 416 E N -0.387 119.786 120.200 -0.046 0.000 2.077 416 E HA -0.074 4.274 4.350 -0.003 0.000 0.193 416 E C 2.284 178.901 176.600 0.027 0.000 0.989 416 E CA 0.931 57.343 56.400 0.019 0.000 0.800 416 E CB -0.269 29.496 29.700 0.108 0.000 0.746 416 E HN 0.618 nan 8.360 nan 0.000 0.452 417 A N 0.760 123.582 122.820 0.004 0.000 1.930 417 A HA -0.150 4.168 4.320 -0.003 0.000 0.217 417 A C 2.302 179.728 177.584 -0.263 0.000 1.175 417 A CA 1.466 53.478 52.037 -0.041 0.000 0.627 417 A CB -0.349 18.587 19.000 -0.107 0.000 0.815 417 A HN 0.112 nan 8.150 nan 0.000 0.443 418 S N -0.620 114.874 115.700 -0.343 0.000 2.382 418 S HA -0.145 4.323 4.470 -0.003 0.000 0.228 418 S C 2.086 176.485 174.600 -0.334 0.000 1.027 418 S CA 1.557 59.448 58.200 -0.516 0.000 0.991 418 S CB -0.282 62.806 63.200 -0.187 0.000 0.823 418 S HN 0.631 nan 8.310 nan 0.000 0.469 419 R N 1.205 121.589 120.500 -0.193 0.000 2.062 419 R HA 0.046 4.384 4.340 -0.003 0.000 0.231 419 R C 1.659 177.866 176.300 -0.154 0.000 1.136 419 R CA 1.516 57.527 56.100 -0.148 0.000 0.948 419 R CB -1.095 29.111 30.300 -0.157 0.000 0.845 419 R HN 0.321 nan 8.270 nan 0.000 0.430 420 F N 0.901 120.777 119.950 -0.122 0.000 2.202 420 F HA -0.077 4.449 4.527 -0.003 0.000 0.301 420 F C 2.071 177.782 175.800 -0.148 0.000 1.082 420 F CA 1.482 59.417 58.000 -0.109 0.000 1.313 420 F CB -0.171 38.766 39.000 -0.105 0.000 1.024 420 F HN 0.024 nan 8.300 nan 0.000 0.495 421 R N -0.371 120.061 120.500 -0.114 0.000 2.313 421 R HA 0.127 4.465 4.340 -0.003 0.000 0.199 421 R C 1.547 177.801 176.300 -0.076 0.000 0.958 421 R CA 0.762 56.726 56.100 -0.228 0.000 1.047 421 R CB -0.438 29.457 30.300 -0.675 0.000 0.955 421 R HN 0.419 nan 8.270 nan 0.000 0.481 422 G N -0.050 108.741 108.800 -0.015 0.000 2.157 422 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.248 422 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.248 422 G C 0.401 175.472 174.900 0.286 0.000 0.979 422 G CA 0.085 45.261 45.100 0.128 0.000 0.650 422 G HN 0.274 nan 8.290 nan 0.000 0.529 423 W N 0.140 121.445 121.300 0.008 0.000 2.409 423 W HA 0.397 5.055 4.660 -0.003 0.000 0.299 423 W C 1.485 177.996 176.519 -0.014 0.000 1.203 423 W CA 1.364 58.705 57.345 -0.007 0.000 1.298 423 W CB -1.010 28.438 29.460 -0.020 0.000 1.127 423 W HN 0.791 nan 8.180 nan 0.000 0.528 424 V N 0.000 120.038 119.914 0.207 0.000 2.409 424 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 424 V CA 0.000 62.365 62.300 0.108 0.000 1.235 424 V CB 0.000 31.874 31.823 0.085 0.000 1.184 424 V HN 0.000 nan 8.190 nan 0.000 0.556