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 1klm_1_A DATA FIRST_RESID 2 DATA SEQUENCE ISPIETVPVK LKPGMDGPKV KQWPLTEEKI KALVEICTEM EKEGKISKIG DATA SEQUENCE PENPYNTPVF AIKKKDSTKW RKLVDFRELN KRTQDFWEVQ LGIPHPAGLK DATA SEQUENCE KKKSVTVLDV GDAYFSVPLD EDFRKYTAFT IPSINNETPG IRYQYNVLPQ DATA SEQUENCE GWKGSPAIFQ SSMTKILEPF RKQNPDIVIY QYMDDLYVGS DLEIGQHRTK DATA SEQUENCE IEELRQHLLR WGLTTPDKKH QKEPPFLWMG YELHPDKWTV QPIVLPEKDS DATA SEQUENCE WTVNDIQKLV GKLNWASQIY PGIKVRQLXK LLRGTKALTE VIPLTEEAEL DATA SEQUENCE ELAENREILK EPVHGVYYDP SKDLIAEIQK QGQGQWTYQI YQEPFKNLKT DATA SEQUENCE GKYARMRGAH TNDVKQLTEA VQKITTESIV IWGKTPKFKL PIQKETWETW DATA SEQUENCE WTEYWQATWI PEWEFVNTPP LVKLWYQLEK EPIVGAETFY VDGAANRETK DATA SEQUENCE LGKAGYVTNR GRQKVVTLTD TTNQKTELQA IYLALQDSGL EVNIVTDSQY DATA SEQUENCE ALGIIQAQPD QSESELVNQI IEQLIKKEKV YLAWVPAH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.172 176.117 0.092 0.000 1.063 2 I CA 0.000 61.357 61.300 0.094 0.000 1.566 2 I CB 0.000 38.048 38.000 0.080 0.000 1.214 3 S N 1.174 116.935 115.700 0.101 0.000 2.596 3 S HA 0.667 5.146 4.470 0.016 0.000 0.270 3 S C -2.846 171.831 174.600 0.128 0.000 1.155 3 S CA -0.818 57.456 58.200 0.123 0.000 0.827 3 S CB 2.509 65.806 63.200 0.161 0.000 1.130 3 S HN 0.533 nan 8.310 nan 0.000 0.467 4 P HA 0.367 nan 4.420 nan 0.000 0.221 4 P C -0.747 176.717 177.300 0.273 0.000 1.854 4 P CA -0.065 63.125 63.100 0.149 0.000 0.985 4 P CB -0.553 31.183 31.700 0.059 0.000 1.711 5 I N -0.993 119.719 120.570 0.237 0.000 2.460 5 I HA 0.330 4.510 4.170 0.016 0.000 0.298 5 I C 0.207 176.391 176.117 0.113 0.000 0.989 5 I CA -1.074 60.345 61.300 0.199 0.000 1.173 5 I CB 1.538 39.599 38.000 0.103 0.000 1.338 5 I HN -0.195 nan 8.210 nan 0.000 0.456 6 E N 4.607 124.859 120.200 0.086 0.000 2.415 6 E HA 0.056 4.416 4.350 0.016 0.000 0.263 6 E C -0.366 176.259 176.600 0.042 0.000 0.995 6 E CA 0.148 56.584 56.400 0.060 0.000 0.915 6 E CB 0.551 30.279 29.700 0.046 0.000 0.951 6 E HN 0.728 nan 8.360 nan 0.000 0.449 7 T N -0.639 113.944 114.554 0.047 0.000 2.860 7 T HA 0.243 4.603 4.350 0.016 0.000 0.299 7 T C 0.446 175.170 174.700 0.040 0.000 1.045 7 T CA -0.878 61.248 62.100 0.044 0.000 1.071 7 T CB 1.018 69.916 68.868 0.049 0.000 0.985 7 T HN 0.094 nan 8.240 nan 0.000 0.537 8 V N 4.558 124.498 119.914 0.042 0.000 2.465 8 V HA 0.357 4.487 4.120 0.016 0.000 0.279 8 V C -1.791 174.346 176.094 0.071 0.000 1.045 8 V CA -1.982 60.349 62.300 0.052 0.000 0.938 8 V CB 1.132 32.987 31.823 0.053 0.000 0.986 8 V HN 0.865 nan 8.190 nan 0.000 0.467 9 P HA 0.153 nan 4.420 nan 0.000 0.269 9 P C -0.781 176.572 177.300 0.089 0.000 1.263 9 P CA 0.177 63.322 63.100 0.074 0.000 0.813 9 P CB 0.767 32.502 31.700 0.058 0.000 0.868 10 V N 5.335 125.302 119.914 0.089 0.000 2.513 10 V HA 0.438 4.567 4.120 0.016 0.000 0.299 10 V C 0.496 176.661 176.094 0.119 0.000 1.035 10 V CA -0.434 61.889 62.300 0.039 0.000 0.889 10 V CB 1.950 33.669 31.823 -0.173 0.000 0.988 10 V HN 0.448 nan 8.190 nan 0.000 0.440 11 K N 3.417 123.878 120.400 0.100 0.000 2.444 11 K HA 0.707 5.036 4.320 0.016 0.000 0.252 11 K C -1.331 175.406 176.600 0.228 0.000 0.993 11 K CA -0.920 55.499 56.287 0.220 0.000 0.847 11 K CB 2.558 35.124 32.500 0.110 0.000 1.340 11 K HN 0.386 nan 8.250 nan 0.000 0.446 12 L N 1.646 123.004 121.223 0.225 0.000 2.421 12 L HA 0.323 4.673 4.340 0.016 0.000 0.263 12 L C 0.514 177.407 176.870 0.038 0.000 1.122 12 L CA -0.570 54.343 54.840 0.123 0.000 0.804 12 L CB 0.655 42.685 42.059 -0.048 0.000 1.150 12 L HN 0.437 nan 8.230 nan 0.000 0.457 13 K N 1.329 121.738 120.400 0.015 0.000 2.339 13 K HA 0.017 4.347 4.320 0.016 0.000 0.260 13 K C -2.183 174.416 176.600 -0.003 0.000 0.989 13 K CA -1.044 55.238 56.287 -0.008 0.000 0.888 13 K CB -0.130 32.367 32.500 -0.005 0.000 0.983 13 K HN 0.298 nan 8.250 nan 0.000 0.515 14 P HA -0.023 nan 4.420 nan 0.000 0.257 14 P C 0.183 177.487 177.300 0.007 0.000 1.227 14 P CA 0.887 63.988 63.100 0.002 0.000 0.981 14 P CB 0.013 31.713 31.700 -0.000 0.000 1.044 15 G N 2.168 110.975 108.800 0.011 0.000 2.176 15 G HA2 -0.290 3.680 3.960 0.016 0.000 0.253 15 G HA3 -0.290 3.680 3.960 0.016 0.000 0.253 15 G C 0.231 175.139 174.900 0.013 0.000 0.979 15 G CA -0.138 44.971 45.100 0.015 0.000 0.641 15 G HN 0.403 nan 8.290 nan 0.000 0.530 16 M N 0.029 119.629 119.600 0.001 0.000 2.114 16 M HA 0.616 5.105 4.480 0.016 0.000 0.280 16 M C 0.285 176.565 176.300 -0.035 0.000 1.209 16 M CA -0.152 55.144 55.300 -0.008 0.000 1.044 16 M CB 0.505 33.099 32.600 -0.011 0.000 1.404 16 M HN 0.157 nan 8.290 nan 0.000 0.499 17 D N -0.960 119.417 120.400 -0.038 0.000 2.547 17 D HA 0.493 5.143 4.640 0.016 0.000 0.231 17 D C -0.596 175.609 176.300 -0.158 0.000 1.099 17 D CA -0.234 53.735 54.000 -0.053 0.000 0.901 17 D CB 1.501 42.371 40.800 0.117 0.000 1.478 17 D HN 0.647 nan 8.370 nan 0.000 0.471 18 G N 1.437 109.975 108.800 -0.437 0.000 2.559 18 G HA2 0.278 4.248 3.960 0.016 0.000 0.235 18 G HA3 0.278 4.248 3.960 0.016 0.000 0.235 18 G C -2.104 172.848 174.900 0.087 0.000 1.266 18 G CA -0.783 43.983 45.100 -0.557 0.000 0.847 18 G HN 0.432 nan 8.290 nan 0.000 0.583 19 P HA 0.068 nan 4.420 nan 0.000 0.266 19 P C -0.390 177.064 177.300 0.256 0.000 1.193 19 P CA 0.256 63.463 63.100 0.179 0.000 0.770 19 P CB 0.922 32.728 31.700 0.177 0.000 0.836 20 K N 1.734 122.241 120.400 0.179 0.000 3.165 20 K HA 0.216 4.545 4.320 0.016 0.000 0.206 20 K C -0.425 176.236 176.600 0.102 0.000 1.123 20 K CA -0.446 55.922 56.287 0.135 0.000 0.978 20 K CB 0.562 33.117 32.500 0.092 0.000 0.749 20 K HN 0.246 nan 8.250 nan 0.000 0.454 21 V N 2.246 122.230 119.914 0.118 0.000 2.583 21 V HA 0.215 4.345 4.120 0.016 0.000 0.287 21 V C -0.212 175.942 176.094 0.100 0.000 1.051 21 V CA -0.346 62.022 62.300 0.113 0.000 1.010 21 V CB 0.576 32.480 31.823 0.135 0.000 0.988 21 V HN 0.431 nan 8.190 nan 0.000 0.478 22 K N 4.759 125.213 120.400 0.091 0.000 2.258 22 K HA 0.296 4.626 4.320 0.016 0.000 0.264 22 K C -0.159 176.499 176.600 0.097 0.000 1.007 22 K CA -0.427 55.903 56.287 0.071 0.000 0.941 22 K CB 0.655 33.178 32.500 0.039 0.000 0.966 22 K HN 0.676 nan 8.250 nan 0.000 0.480 23 Q N 2.874 122.716 119.800 0.070 0.000 2.296 23 Q HA 0.012 4.362 4.340 0.016 0.000 0.262 23 Q C -1.263 174.816 176.000 0.131 0.000 0.981 23 Q CA -0.182 55.668 55.803 0.079 0.000 0.905 23 Q CB 0.520 29.287 28.738 0.049 0.000 1.186 23 Q HN 0.681 nan 8.270 nan 0.000 0.399 24 W N 7.196 128.461 121.300 -0.060 0.000 2.223 24 W HA 0.134 4.804 4.660 0.016 0.000 0.334 24 W C -2.098 174.432 176.519 0.019 0.000 1.334 24 W CA -1.397 55.967 57.345 0.031 0.000 1.246 24 W CB 0.808 30.357 29.460 0.149 0.000 1.184 24 W HN 0.574 nan 8.180 nan 0.000 0.563 25 P HA 0.194 nan 4.420 nan 0.000 0.276 25 P C -0.858 176.522 177.300 0.133 0.000 1.235 25 P CA 0.361 63.486 63.100 0.042 0.000 0.772 25 P CB 1.284 32.950 31.700 -0.057 0.000 0.871 26 L N 1.902 123.179 121.223 0.089 0.000 2.283 26 L HA 0.542 4.892 4.340 0.016 0.000 0.259 26 L C 1.147 178.027 176.870 0.017 0.000 1.027 26 L CA -0.906 53.976 54.840 0.071 0.000 0.828 26 L CB 2.082 44.162 42.059 0.035 0.000 1.380 26 L HN 0.339 nan 8.230 nan 0.000 0.425 27 T N -3.737 110.813 114.554 -0.007 0.000 2.874 27 T HA 0.149 4.508 4.350 0.016 0.000 0.281 27 T C 0.921 175.596 174.700 -0.042 0.000 0.994 27 T CA -0.396 61.696 62.100 -0.013 0.000 1.015 27 T CB 1.137 70.008 68.868 0.004 0.000 1.028 27 T HN 0.814 nan 8.240 nan 0.000 0.523 28 E N 0.266 120.453 120.200 -0.021 0.000 2.171 28 E HA -0.285 4.074 4.350 0.016 0.000 0.197 28 E C 1.810 178.383 176.600 -0.046 0.000 0.997 28 E CA 1.509 57.895 56.400 -0.024 0.000 0.810 28 E CB -0.217 29.481 29.700 -0.003 0.000 0.738 28 E HN 0.870 nan 8.360 nan 0.000 0.467 29 E N 1.549 121.722 120.200 -0.044 0.000 2.015 29 E HA -0.201 4.159 4.350 0.016 0.000 0.191 29 E C 2.013 178.437 176.600 -0.293 0.000 0.991 29 E CA 1.309 57.675 56.400 -0.055 0.000 0.802 29 E CB 0.088 29.829 29.700 0.068 0.000 0.759 29 E HN 0.206 nan 8.360 nan 0.000 0.447 30 K N 0.260 120.395 120.400 -0.441 0.000 2.063 30 K HA -0.144 4.186 4.320 0.016 0.000 0.208 30 K C 2.258 178.607 176.600 -0.419 0.000 1.048 30 K CA 1.543 57.388 56.287 -0.737 0.000 0.928 30 K CB -0.196 31.980 32.500 -0.539 0.000 0.713 30 K HN 0.244 nan 8.250 nan 0.000 0.442 31 I N 1.282 121.719 120.570 -0.222 0.000 2.142 31 I HA -0.312 3.867 4.170 0.016 0.000 0.240 31 I C 2.574 178.630 176.117 -0.101 0.000 1.078 31 I CA 1.297 62.524 61.300 -0.121 0.000 1.343 31 I CB -0.266 37.697 38.000 -0.062 0.000 1.046 31 I HN 0.154 nan 8.210 nan 0.000 0.405 32 K N 1.180 121.525 120.400 -0.092 0.000 2.160 32 K HA -0.225 4.104 4.320 0.016 0.000 0.206 32 K C 2.105 178.676 176.600 -0.049 0.000 1.047 32 K CA 1.546 57.805 56.287 -0.047 0.000 0.930 32 K CB -0.079 32.409 32.500 -0.019 0.000 0.720 32 K HN 0.344 nan 8.250 nan 0.000 0.450 33 A N 1.144 123.893 122.820 -0.120 0.000 1.841 33 A HA -0.095 4.235 4.320 0.016 0.000 0.214 33 A C 2.085 179.632 177.584 -0.063 0.000 1.195 33 A CA 1.235 53.225 52.037 -0.079 0.000 0.611 33 A CB -0.689 18.172 19.000 -0.232 0.000 0.835 33 A HN 0.299 nan 8.150 nan 0.000 0.443 34 L N -0.165 120.989 121.223 -0.116 0.000 2.081 34 L HA -0.202 4.148 4.340 0.016 0.000 0.212 34 L C 2.510 179.361 176.870 -0.033 0.000 1.080 34 L CA 1.119 55.913 54.840 -0.076 0.000 0.754 34 L CB -0.650 41.359 42.059 -0.084 0.000 0.893 34 L HN 0.259 nan 8.230 nan 0.000 0.433 35 V N 0.532 120.439 119.914 -0.012 0.000 2.295 35 V HA -0.275 3.855 4.120 0.016 0.000 0.246 35 V C 2.595 178.696 176.094 0.012 0.000 1.049 35 V CA 2.195 64.512 62.300 0.028 0.000 1.024 35 V CB -0.753 31.087 31.823 0.029 0.000 0.648 35 V HN 0.652 nan 8.190 nan 0.000 0.447 36 E N 0.506 120.706 120.200 0.001 0.000 2.077 36 E HA -0.217 4.142 4.350 0.016 0.000 0.193 36 E C 2.215 178.801 176.600 -0.024 0.000 0.989 36 E CA 1.886 58.286 56.400 0.000 0.000 0.800 36 E CB -0.496 29.213 29.700 0.014 0.000 0.746 36 E HN 0.570 nan 8.360 nan 0.000 0.452 37 I N 1.370 121.918 120.570 -0.036 0.000 2.163 37 I HA -0.288 3.892 4.170 0.016 0.000 0.243 37 I C 2.614 178.651 176.117 -0.134 0.000 1.085 37 I CA 1.098 62.355 61.300 -0.071 0.000 1.347 37 I CB -0.478 37.481 38.000 -0.067 0.000 1.044 37 I HN 0.272 nan 8.210 nan 0.000 0.408 38 C N 0.400 119.602 119.300 -0.162 0.000 2.419 38 C HA -0.118 4.352 4.460 0.016 0.000 0.281 38 C C 2.970 177.800 174.990 -0.267 0.000 1.336 38 C CA 1.339 60.158 59.018 -0.331 0.000 1.770 38 C CB -1.201 26.280 27.740 -0.431 0.000 1.929 38 C HN 0.531 nan 8.230 nan 0.000 0.509 39 T N 0.539 115.040 114.554 -0.087 0.000 2.857 39 T HA -0.144 4.216 4.350 0.016 0.000 0.266 39 T C 1.682 176.354 174.700 -0.047 0.000 1.048 39 T CA 1.691 63.782 62.100 -0.014 0.000 1.139 39 T CB -0.193 68.685 68.868 0.018 0.000 0.874 39 T HN 0.678 nan 8.240 nan 0.000 0.455 40 E N 1.774 121.933 120.200 -0.069 0.000 2.017 40 E HA -0.077 4.282 4.350 0.016 0.000 0.193 40 E C 2.144 178.685 176.600 -0.098 0.000 0.997 40 E CA 1.389 57.748 56.400 -0.069 0.000 0.804 40 E CB -0.444 29.216 29.700 -0.067 0.000 0.757 40 E HN 0.399 nan 8.360 nan 0.000 0.448 41 M N 0.420 119.925 119.600 -0.157 0.000 2.149 41 M HA -0.179 4.311 4.480 0.016 0.000 0.261 41 M C 2.447 178.653 176.300 -0.157 0.000 1.064 41 M CA 1.939 57.121 55.300 -0.196 0.000 1.102 41 M CB -0.448 31.970 32.600 -0.304 0.000 1.369 41 M HN 0.308 nan 8.290 nan 0.000 0.408 42 E N 0.640 120.750 120.200 -0.150 0.000 2.085 42 E HA -0.233 4.127 4.350 0.016 0.000 0.194 42 E C 1.856 178.441 176.600 -0.024 0.000 0.994 42 E CA 1.197 57.561 56.400 -0.060 0.000 0.801 42 E CB 0.198 29.919 29.700 0.036 0.000 0.743 42 E HN 0.233 nan 8.360 nan 0.000 0.453 43 K N 0.561 120.944 120.400 -0.028 0.000 2.167 43 K HA -0.040 4.290 4.320 0.016 0.000 0.203 43 K C 1.789 178.379 176.600 -0.018 0.000 1.052 43 K CA 0.774 57.051 56.287 -0.015 0.000 0.956 43 K CB -0.009 32.484 32.500 -0.012 0.000 0.735 43 K HN 0.271 nan 8.250 nan 0.000 0.451 44 E N -0.377 119.803 120.200 -0.033 0.000 2.472 44 E HA -0.060 4.300 4.350 0.016 0.000 0.200 44 E C 0.786 177.381 176.600 -0.007 0.000 1.046 44 E CA 0.564 56.950 56.400 -0.023 0.000 0.871 44 E CB 0.026 29.702 29.700 -0.041 0.000 0.806 44 E HN 0.462 nan 8.360 nan 0.000 0.533 45 G N 1.460 110.253 108.800 -0.011 0.000 2.176 45 G HA2 -0.350 3.619 3.960 0.016 0.000 0.253 45 G HA3 -0.350 3.619 3.960 0.016 0.000 0.253 45 G C 0.894 175.804 174.900 0.017 0.000 0.979 45 G CA 0.617 45.721 45.100 0.008 0.000 0.641 45 G HN 0.252 nan 8.290 nan 0.000 0.530 46 K N -0.138 120.256 120.400 -0.010 0.000 2.097 46 K HA 0.167 4.496 4.320 0.016 0.000 0.205 46 K C 1.569 178.149 176.600 -0.034 0.000 1.050 46 K CA 1.534 57.828 56.287 0.011 0.000 0.938 46 K CB 0.012 32.464 32.500 -0.080 0.000 0.718 46 K HN 0.823 nan 8.250 nan 0.000 0.442 47 I N -3.474 117.022 120.570 -0.123 0.000 3.145 47 I HA 0.417 4.597 4.170 0.016 0.000 0.313 47 I C -0.994 175.113 176.117 -0.016 0.000 1.122 47 I CA -1.005 60.206 61.300 -0.148 0.000 0.987 47 I CB 2.535 40.329 38.000 -0.344 0.000 1.236 47 I HN -0.331 nan 8.210 nan 0.000 0.453 48 S N 1.556 117.292 115.700 0.061 0.000 2.571 48 S HA 0.375 4.855 4.470 0.016 0.000 0.284 48 S C -0.781 173.892 174.600 0.122 0.000 1.128 48 S CA -0.717 57.542 58.200 0.099 0.000 0.970 48 S CB 1.770 64.985 63.200 0.025 0.000 1.039 48 S HN 0.620 nan 8.310 nan 0.000 0.485 49 K N 3.415 123.835 120.400 0.032 0.000 2.416 49 K HA 0.321 4.651 4.320 0.016 0.000 0.283 49 K C 0.044 176.497 176.600 -0.245 0.000 1.037 49 K CA 0.059 56.139 56.287 -0.345 0.000 0.995 49 K CB -0.000 32.302 32.500 -0.330 0.000 0.938 49 K HN 0.635 nan 8.250 nan 0.000 0.475 50 I N -0.287 120.101 120.570 -0.304 0.000 3.730 50 I HA 0.813 4.992 4.170 0.016 0.000 0.273 50 I C 0.275 176.277 176.117 -0.193 0.000 1.166 50 I CA -1.071 60.112 61.300 -0.195 0.000 1.156 50 I CB 1.857 39.764 38.000 -0.154 0.000 1.385 50 I HN 0.610 nan 8.210 nan 0.000 0.486 51 G N -0.647 108.070 108.800 -0.138 0.000 2.753 51 G HA2 0.450 4.420 3.960 0.016 0.000 0.303 51 G HA3 0.450 4.420 3.960 0.016 0.000 0.303 51 G C -2.496 172.348 174.900 -0.093 0.000 1.242 51 G CA -0.335 44.694 45.100 -0.119 0.000 0.810 51 G HN 0.449 nan 8.290 nan 0.000 0.515 52 P HA -0.116 nan 4.420 nan 0.000 0.219 52 P C 0.563 177.822 177.300 -0.068 0.000 1.144 52 P CA 1.100 64.158 63.100 -0.070 0.000 0.806 52 P CB 0.295 31.958 31.700 -0.060 0.000 0.771 53 E N 1.129 121.291 120.200 -0.063 0.000 2.467 53 E HA 0.125 4.485 4.350 0.016 0.000 0.321 53 E C -0.532 176.037 176.600 -0.051 0.000 1.388 53 E CA -0.244 56.124 56.400 -0.054 0.000 1.508 53 E CB -1.645 28.029 29.700 -0.043 0.000 1.250 53 E HN 0.015 nan 8.360 nan 0.000 0.500 54 N N 2.097 120.754 118.700 -0.072 0.000 4.296 54 N HA 0.038 4.788 4.740 0.016 0.000 0.183 54 N C -2.625 172.794 175.510 -0.153 0.000 1.159 54 N CA -0.722 52.286 53.050 -0.069 0.000 0.980 54 N CB 1.185 39.668 38.487 -0.007 0.000 1.621 54 N HN 0.023 nan 8.380 nan 0.000 0.861 55 P HA 0.113 nan 4.420 nan 0.000 0.245 55 P C -0.179 176.905 177.300 -0.360 0.000 1.203 55 P CA 0.435 63.307 63.100 -0.380 0.000 0.792 55 P CB 0.227 31.634 31.700 -0.488 0.000 0.997 56 Y N 1.110 121.439 120.300 0.048 0.000 2.301 56 Y HA 0.459 5.018 4.550 0.016 0.000 0.328 56 Y C 0.937 176.876 175.900 0.065 0.000 1.242 56 Y CA -0.229 57.916 58.100 0.074 0.000 1.323 56 Y CB 0.232 38.769 38.460 0.129 0.000 1.266 56 Y HN -0.088 nan 8.280 nan 0.000 0.527 57 N N -0.865 117.980 118.700 0.241 0.000 2.636 57 N HA 0.516 5.265 4.740 0.016 0.000 0.261 57 N C -1.917 173.698 175.510 0.176 0.000 1.195 57 N CA -0.528 52.628 53.050 0.177 0.000 0.902 57 N CB 1.643 40.193 38.487 0.106 0.000 1.627 57 N HN 0.582 nan 8.380 nan 0.000 0.491 58 T N 2.063 116.717 114.554 0.167 0.000 2.893 58 T HA 0.536 4.895 4.350 0.016 0.000 0.293 58 T C -2.899 171.788 174.700 -0.021 0.000 1.027 58 T CA -1.026 61.122 62.100 0.080 0.000 0.988 58 T CB 2.165 71.063 68.868 0.050 0.000 1.043 58 T HN 0.323 nan 8.240 nan 0.000 0.461 59 P HA 0.220 nan 4.420 nan 0.000 0.276 59 P C -0.355 176.513 177.300 -0.721 0.000 1.253 59 P CA -0.250 62.621 63.100 -0.383 0.000 0.766 59 P CB 0.917 32.384 31.700 -0.389 0.000 0.845 60 V N 5.834 125.391 119.914 -0.594 0.000 2.567 60 V HA 0.496 4.625 4.120 0.016 0.000 0.289 60 V C -0.759 174.910 176.094 -0.709 0.000 1.049 60 V CA -0.172 61.782 62.300 -0.577 0.000 0.969 60 V CB 0.121 31.730 31.823 -0.356 0.000 0.995 60 V HN 0.293 nan 8.190 nan 0.000 0.471 61 F N 3.436 123.285 119.950 -0.168 0.000 2.640 61 F HA 0.856 5.393 4.527 0.016 0.000 0.324 61 F C 0.267 175.993 175.800 -0.123 0.000 1.077 61 F CA -0.532 57.378 58.000 -0.151 0.000 0.965 61 F CB 2.044 40.929 39.000 -0.192 0.000 1.351 61 F HN 0.622 nan 8.300 nan 0.000 0.487 62 A N 2.327 125.219 122.820 0.119 0.000 2.335 62 A HA 0.854 5.184 4.320 0.016 0.000 0.304 62 A C -1.055 176.668 177.584 0.232 0.000 1.118 62 A CA -0.506 51.538 52.037 0.013 0.000 0.757 62 A CB 0.595 19.381 19.000 -0.358 0.000 1.188 62 A HN 0.735 nan 8.150 nan 0.000 0.460 63 I N 0.165 120.975 120.570 0.399 0.000 2.865 63 I HA 0.740 4.920 4.170 0.016 0.000 0.302 63 I C -0.683 175.653 176.117 0.364 0.000 1.140 63 I CA -1.125 60.433 61.300 0.430 0.000 1.021 63 I CB 2.477 40.577 38.000 0.166 0.000 1.233 63 I HN 0.521 nan 8.210 nan 0.000 0.427 64 K N 3.538 123.967 120.400 0.048 0.000 2.156 64 K HA 0.549 4.878 4.320 0.016 0.000 0.250 64 K C -1.227 175.319 176.600 -0.090 0.000 0.955 64 K CA -0.627 55.553 56.287 -0.178 0.000 0.855 64 K CB 2.274 34.433 32.500 -0.569 0.000 1.101 64 K HN 0.703 nan 8.250 nan 0.000 0.434 65 K N 1.375 121.730 120.400 -0.076 0.000 2.090 65 K HA 0.151 4.481 4.320 0.016 0.000 0.250 65 K C -0.267 176.296 176.600 -0.061 0.000 1.004 65 K CA -0.708 55.550 56.287 -0.047 0.000 0.919 65 K CB 0.710 33.198 32.500 -0.019 0.000 1.045 65 K HN 0.445 nan 8.250 nan 0.000 0.471 66 K N 2.659 123.034 120.400 -0.042 0.000 2.490 66 K HA -0.198 4.131 4.320 0.016 0.000 0.264 66 K C -0.470 176.102 176.600 -0.047 0.000 1.027 66 K CA 1.022 57.284 56.287 -0.041 0.000 1.139 66 K CB -0.373 32.110 32.500 -0.028 0.000 0.792 66 K HN 0.650 nan 8.250 nan 0.000 0.479 67 D N 0.741 121.112 120.400 -0.049 0.000 2.706 67 D HA -0.209 4.441 4.640 0.016 0.000 0.230 67 D C 0.057 176.323 176.300 -0.057 0.000 1.184 67 D CA 1.237 55.207 54.000 -0.049 0.000 0.628 67 D CB -0.306 40.472 40.800 -0.038 0.000 1.019 67 D HN 0.489 nan 8.370 nan 0.000 0.415 68 S N -2.023 113.631 115.700 -0.077 0.000 2.800 68 S HA 0.736 5.215 4.470 0.016 0.000 0.293 68 S C -1.350 173.169 174.600 -0.134 0.000 1.209 68 S CA -0.216 57.931 58.200 -0.087 0.000 0.884 68 S CB 1.988 65.145 63.200 -0.071 0.000 1.244 68 S HN 0.024 nan 8.310 nan 0.000 0.540 69 T N 1.921 116.389 114.554 -0.143 0.000 3.566 69 T HA 0.531 4.890 4.350 0.016 0.000 0.330 69 T C -1.395 173.191 174.700 -0.191 0.000 0.877 69 T CA -0.620 61.349 62.100 -0.220 0.000 1.030 69 T CB 0.838 69.585 68.868 -0.201 0.000 1.033 69 T HN 0.567 nan 8.240 nan 0.000 0.463 70 K N 2.337 122.601 120.400 -0.227 0.000 2.610 70 K HA 0.142 4.472 4.320 0.016 0.000 0.274 70 K C -1.508 175.057 176.600 -0.058 0.000 1.049 70 K CA -0.558 55.664 56.287 -0.109 0.000 0.945 70 K CB 1.219 33.699 32.500 -0.033 0.000 1.313 70 K HN 0.611 nan 8.250 nan 0.000 0.463 71 W N 5.739 127.040 121.300 0.002 0.000 2.505 71 W HA 0.087 4.757 4.660 0.016 0.000 0.332 71 W C 0.969 177.485 176.519 -0.005 0.000 1.434 71 W CA -0.478 56.867 57.345 0.002 0.000 1.320 71 W CB 0.502 29.965 29.460 0.005 0.000 1.363 71 W HN 0.270 nan 8.180 nan 0.000 0.565 72 R N 2.716 123.414 120.500 0.331 0.000 2.867 72 R HA 0.655 5.005 4.340 0.016 0.000 0.227 72 R C -0.540 175.850 176.300 0.150 0.000 1.372 72 R CA -1.205 55.000 56.100 0.174 0.000 1.083 72 R CB 1.316 31.689 30.300 0.121 0.000 1.596 72 R HN 0.379 nan 8.270 nan 0.000 0.522 73 K N -0.137 120.309 120.400 0.076 0.000 2.508 73 K HA 0.569 4.898 4.320 0.016 0.000 0.260 73 K C -1.736 174.883 176.600 0.031 0.000 0.949 73 K CA -0.888 55.415 56.287 0.027 0.000 0.834 73 K CB 1.691 34.157 32.500 -0.057 0.000 1.365 73 K HN 0.285 nan 8.250 nan 0.000 0.437 74 L N 2.084 123.320 121.223 0.020 0.000 2.464 74 L HA 0.509 4.858 4.340 0.016 0.000 0.266 74 L C -1.849 174.994 176.870 -0.044 0.000 0.965 74 L CA -0.595 54.268 54.840 0.039 0.000 0.833 74 L CB 2.450 44.564 42.059 0.091 0.000 1.296 74 L HN 0.630 nan 8.230 nan 0.000 0.405 75 V N 3.425 123.251 119.914 -0.146 0.000 2.370 75 V HA 0.355 4.484 4.120 0.016 0.000 0.283 75 V C -0.469 175.393 176.094 -0.387 0.000 1.023 75 V CA -0.627 61.417 62.300 -0.427 0.000 0.857 75 V CB 1.482 32.859 31.823 -0.744 0.000 0.985 75 V HN 0.702 nan 8.190 nan 0.000 0.443 76 D N 3.663 123.912 120.400 -0.252 0.000 2.508 76 D HA 0.219 4.868 4.640 0.016 0.000 0.224 76 D C 0.551 176.803 176.300 -0.081 0.000 1.171 76 D CA -0.133 53.841 54.000 -0.042 0.000 1.006 76 D CB 0.134 41.043 40.800 0.180 0.000 1.073 76 D HN 0.407 nan 8.370 nan 0.000 0.513 77 F N 1.437 121.467 119.950 0.133 0.000 2.771 77 F HA 0.077 4.614 4.527 0.016 0.000 0.299 77 F C 2.296 178.198 175.800 0.170 0.000 1.177 77 F CA 0.038 58.141 58.000 0.171 0.000 1.450 77 F CB -0.278 38.857 39.000 0.225 0.000 1.114 77 F HN 0.317 nan 8.300 nan 0.000 0.587 78 R N 0.896 121.552 120.500 0.260 0.000 2.190 78 R HA -0.260 4.089 4.340 0.016 0.000 0.255 78 R C 1.996 178.411 176.300 0.191 0.000 1.143 78 R CA 2.324 58.538 56.100 0.190 0.000 0.965 78 R CB -0.186 30.193 30.300 0.132 0.000 0.889 78 R HN 0.154 nan 8.270 nan 0.000 0.448 79 E N 0.451 120.768 120.200 0.195 0.000 2.028 79 E HA -0.169 4.190 4.350 0.016 0.000 0.190 79 E C 2.030 178.753 176.600 0.206 0.000 0.984 79 E CA 1.026 57.531 56.400 0.175 0.000 0.800 79 E CB -0.580 29.214 29.700 0.157 0.000 0.758 79 E HN 0.325 nan 8.360 nan 0.000 0.448 80 L N 2.296 123.690 121.223 0.285 0.000 2.043 80 L HA -0.217 4.132 4.340 0.016 0.000 0.212 80 L C 1.588 178.675 176.870 0.362 0.000 1.075 80 L CA 1.765 56.799 54.840 0.324 0.000 0.752 80 L CB -0.766 41.568 42.059 0.459 0.000 0.891 80 L HN -0.004 nan 8.230 nan 0.000 0.432 81 N N 0.826 119.742 118.700 0.360 0.000 2.043 81 N HA -0.242 4.507 4.740 0.016 0.000 0.193 81 N C 1.617 177.227 175.510 0.166 0.000 1.037 81 N CA 2.035 55.236 53.050 0.252 0.000 0.851 81 N CB -0.466 38.129 38.487 0.180 0.000 1.027 81 N HN 0.640 nan 8.380 nan 0.000 0.422 82 K N 0.395 120.879 120.400 0.140 0.000 2.515 82 K HA 0.051 4.381 4.320 0.016 0.000 0.196 82 K C 1.347 177.999 176.600 0.086 0.000 1.038 82 K CA 0.995 57.338 56.287 0.094 0.000 0.967 82 K CB 0.106 32.656 32.500 0.082 0.000 0.780 82 K HN 0.093 nan 8.250 nan 0.000 0.483 83 R N 0.270 120.840 120.500 0.117 0.000 2.373 83 R HA 0.133 4.482 4.340 0.016 0.000 0.221 83 R C -0.160 176.213 176.300 0.122 0.000 0.893 83 R CA -0.006 56.145 56.100 0.085 0.000 1.049 83 R CB 0.812 31.140 30.300 0.047 0.000 1.119 83 R HN 0.060 nan 8.270 nan 0.000 0.535 84 T N 2.400 117.085 114.554 0.218 0.000 2.910 84 T HA 0.061 4.420 4.350 0.016 0.000 0.293 84 T C 0.161 174.887 174.700 0.045 0.000 1.015 84 T CA -0.477 61.795 62.100 0.286 0.000 1.094 84 T CB 1.311 70.492 68.868 0.521 0.000 0.968 84 T HN 0.206 nan 8.240 nan 0.000 0.521 85 Q N 2.157 121.900 119.800 -0.094 0.000 2.540 85 Q HA 0.103 4.453 4.340 0.016 0.000 0.256 85 Q C -0.697 174.965 176.000 -0.564 0.000 1.084 85 Q CA -0.242 55.379 55.803 -0.304 0.000 0.956 85 Q CB 0.438 28.953 28.738 -0.372 0.000 1.303 85 Q HN 0.462 nan 8.270 nan 0.000 0.509 86 D N 0.695 120.835 120.400 -0.433 0.000 2.302 86 D HA 0.257 4.907 4.640 0.016 0.000 0.248 86 D C -0.756 175.220 176.300 -0.541 0.000 1.094 86 D CA 0.118 53.905 54.000 -0.355 0.000 0.897 86 D CB 0.535 41.247 40.800 -0.146 0.000 1.200 86 D HN 0.329 nan 8.370 nan 0.000 0.429 87 F N 0.197 120.104 119.950 -0.072 0.000 2.585 87 F HA 0.314 4.850 4.527 0.016 0.000 0.350 87 F C 0.635 176.467 175.800 0.054 0.000 1.074 87 F CA -1.141 56.840 58.000 -0.031 0.000 1.032 87 F CB 0.788 39.714 39.000 -0.123 0.000 1.330 87 F HN 0.278 nan 8.300 nan 0.000 0.495 88 W N 1.499 122.874 121.300 0.124 0.000 2.181 88 W HA 0.169 4.838 4.660 0.016 0.000 0.335 88 W C -0.567 175.967 176.519 0.024 0.000 1.310 88 W CA -0.529 56.839 57.345 0.039 0.000 1.226 88 W CB 0.776 30.247 29.460 0.017 0.000 1.155 88 W HN 0.443 nan 8.180 nan 0.000 0.565 89 E N 3.151 122.666 120.200 -1.141 0.000 2.265 89 E HA 0.057 4.417 4.350 0.016 0.000 0.272 89 E C 0.234 176.449 176.600 -0.642 0.000 1.067 89 E CA -0.041 55.866 56.400 -0.822 0.000 0.900 89 E CB 0.494 29.681 29.700 -0.854 0.000 1.017 89 E HN 0.309 nan 8.360 nan 0.000 0.431 90 V N 1.373 121.100 119.914 -0.311 0.000 3.096 90 V HA 0.016 4.146 4.120 0.016 0.000 0.306 90 V C 0.642 176.659 176.094 -0.128 0.000 1.088 90 V CA -0.846 61.352 62.300 -0.169 0.000 1.129 90 V CB 0.974 32.725 31.823 -0.120 0.000 1.014 90 V HN 0.748 nan 8.190 nan 0.000 0.486 91 Q N 2.032 121.810 119.800 -0.035 0.000 2.436 91 Q HA -0.025 4.324 4.340 0.016 0.000 0.292 91 Q C 0.369 176.389 176.000 0.033 0.000 1.229 91 Q CA -0.102 55.717 55.803 0.026 0.000 1.008 91 Q CB 0.225 29.031 28.738 0.113 0.000 1.220 91 Q HN 0.864 nan 8.270 nan 0.000 0.432 92 L N 3.340 124.557 121.223 -0.010 0.000 2.341 92 L HA 0.154 4.504 4.340 0.016 0.000 0.214 92 L C 0.923 177.813 176.870 0.034 0.000 1.115 92 L CA 1.240 56.079 54.840 -0.002 0.000 0.820 92 L CB -0.286 41.747 42.059 -0.042 0.000 0.944 92 L HN 0.681 nan 8.230 nan 0.000 0.452 93 G N 2.163 110.987 108.800 0.041 0.000 2.607 93 G HA2 0.380 4.349 3.960 0.016 0.000 0.332 93 G HA3 0.380 4.349 3.960 0.016 0.000 0.332 93 G C 0.404 175.359 174.900 0.092 0.000 1.046 93 G CA -0.391 44.737 45.100 0.047 0.000 1.099 93 G HN 0.090 nan 8.290 nan 0.000 0.451 94 I N 1.234 121.871 120.570 0.111 0.000 2.882 94 I HA 0.423 4.602 4.170 0.016 0.000 0.286 94 I C -2.139 174.059 176.117 0.136 0.000 1.139 94 I CA -2.146 59.267 61.300 0.190 0.000 1.379 94 I CB -0.005 38.067 38.000 0.120 0.000 1.410 94 I HN 0.089 nan 8.210 nan 0.000 0.594 95 P HA 0.152 nan 4.420 nan 0.000 0.272 95 P C -0.765 176.627 177.300 0.153 0.000 1.254 95 P CA 0.209 63.360 63.100 0.085 0.000 0.795 95 P CB 0.226 31.834 31.700 -0.154 0.000 1.022 96 H N 0.048 119.056 119.070 -0.103 0.000 2.667 96 H HA 0.230 4.796 4.556 0.016 0.000 0.353 96 H C -2.063 173.088 175.328 -0.294 0.000 1.072 96 H CA -2.112 53.815 56.048 -0.201 0.000 1.214 96 H CB 1.907 31.490 29.762 -0.298 0.000 1.600 96 H HN 0.134 nan 8.280 nan 0.000 0.527 97 P HA -0.229 nan 4.420 nan 0.000 0.218 97 P C 1.226 178.353 177.300 -0.288 0.000 1.154 97 P CA 2.612 65.282 63.100 -0.717 0.000 0.872 97 P CB 0.065 30.611 31.700 -1.924 0.000 0.790 98 A N -0.535 122.278 122.820 -0.012 0.000 1.948 98 A HA -0.149 4.180 4.320 0.016 0.000 0.220 98 A C 2.339 180.197 177.584 0.456 0.000 1.177 98 A CA 2.176 54.450 52.037 0.396 0.000 0.636 98 A CB -1.759 17.519 19.000 0.462 0.000 0.815 98 A HN 0.342 nan 8.150 nan 0.000 0.449 99 G N -1.417 107.384 108.800 0.002 0.000 2.985 99 G HA2 0.377 4.346 3.960 0.016 0.000 0.209 99 G HA3 0.377 4.346 3.960 0.016 0.000 0.209 99 G C 0.396 175.363 174.900 0.113 0.000 1.165 99 G CA -0.343 44.681 45.100 -0.128 0.000 0.776 99 G HN 0.380 nan 8.290 nan 0.000 0.541 100 L N 1.069 122.389 121.223 0.161 0.000 2.331 100 L HA 0.289 4.638 4.340 0.016 0.000 0.278 100 L C 0.241 177.251 176.870 0.234 0.000 1.106 100 L CA -0.383 54.524 54.840 0.111 0.000 0.824 100 L CB 1.287 43.359 42.059 0.022 0.000 1.142 100 L HN -0.024 nan 8.230 nan 0.000 0.443 101 K N 3.498 123.972 120.400 0.123 0.000 2.249 101 K HA 0.154 4.484 4.320 0.016 0.000 0.280 101 K C -0.056 176.515 176.600 -0.047 0.000 1.033 101 K CA -0.562 55.793 56.287 0.112 0.000 0.946 101 K CB 0.935 33.489 32.500 0.090 0.000 1.005 101 K HN 0.343 nan 8.250 nan 0.000 0.469 102 K N 3.811 124.197 120.400 -0.024 0.000 2.395 102 K HA -0.028 4.302 4.320 0.016 0.000 0.283 102 K C -0.589 175.953 176.600 -0.096 0.000 1.068 102 K CA 0.343 56.544 56.287 -0.143 0.000 1.039 102 K CB 0.378 32.906 32.500 0.046 0.000 0.924 102 K HN 0.260 nan 8.250 nan 0.000 0.468 103 K N 4.132 124.449 120.400 -0.139 0.000 2.206 103 K HA 0.087 4.417 4.320 0.016 0.000 0.264 103 K C 0.570 177.142 176.600 -0.046 0.000 0.967 103 K CA -0.396 55.854 56.287 -0.060 0.000 0.844 103 K CB 1.724 34.198 32.500 -0.042 0.000 1.099 103 K HN 0.471 nan 8.250 nan 0.000 0.441 104 K N 0.855 121.243 120.400 -0.020 0.000 2.074 104 K HA -0.080 4.250 4.320 0.016 0.000 0.209 104 K C -0.049 176.513 176.600 -0.064 0.000 1.048 104 K CA 1.430 57.704 56.287 -0.022 0.000 0.926 104 K CB 0.227 32.725 32.500 -0.004 0.000 0.713 104 K HN 0.468 nan 8.250 nan 0.000 0.444 105 S N -0.588 115.035 115.700 -0.129 0.000 2.538 105 S HA 0.508 4.988 4.470 0.016 0.000 0.288 105 S C -1.373 173.025 174.600 -0.335 0.000 1.108 105 S CA -1.042 56.960 58.200 -0.330 0.000 0.971 105 S CB 2.497 65.294 63.200 -0.671 0.000 1.041 105 S HN -0.053 nan 8.310 nan 0.000 0.483 106 V N 2.036 121.848 119.914 -0.170 0.000 2.914 106 V HA 0.823 4.953 4.120 0.016 0.000 0.314 106 V C -0.494 175.667 176.094 0.111 0.000 1.084 106 V CA -0.591 61.725 62.300 0.027 0.000 0.963 106 V CB 2.404 34.307 31.823 0.132 0.000 1.025 106 V HN 0.956 nan 8.190 nan 0.000 0.432 107 T N 1.884 116.505 114.554 0.111 0.000 3.041 107 T HA 0.444 4.804 4.350 0.016 0.000 0.321 107 T C -1.309 173.315 174.700 -0.127 0.000 1.184 107 T CA -0.426 61.728 62.100 0.090 0.000 1.050 107 T CB 1.867 70.873 68.868 0.230 0.000 1.159 107 T HN 0.657 nan 8.240 nan 0.000 0.469 108 V N 4.540 124.317 119.914 -0.228 0.000 2.378 108 V HA 0.723 4.852 4.120 0.016 0.000 0.288 108 V C -1.068 174.864 176.094 -0.271 0.000 1.016 108 V CA -0.665 61.355 62.300 -0.465 0.000 0.840 108 V CB 0.919 32.294 31.823 -0.747 0.000 0.994 108 V HN 0.734 nan 8.190 nan 0.000 0.431 109 L N 5.310 126.373 121.223 -0.266 0.000 2.375 109 L HA 0.659 5.008 4.340 0.016 0.000 0.268 109 L C -0.261 176.525 176.870 -0.139 0.000 1.058 109 L CA 0.155 54.909 54.840 -0.144 0.000 0.803 109 L CB 1.658 43.651 42.059 -0.109 0.000 1.212 109 L HN 0.890 nan 8.230 nan 0.000 0.451 110 D N 0.323 120.686 120.400 -0.062 0.000 2.492 110 D HA 0.471 5.121 4.640 0.016 0.000 0.248 110 D C -0.847 175.443 176.300 -0.017 0.000 1.101 110 D CA -0.403 53.578 54.000 -0.032 0.000 0.840 110 D CB 1.283 42.087 40.800 0.006 0.000 1.209 110 D HN 0.208 nan 8.370 nan 0.000 0.524 111 V N 2.742 122.651 119.914 -0.008 0.000 2.572 111 V HA 0.547 4.677 4.120 0.016 0.000 0.274 111 V C 1.377 177.425 176.094 -0.077 0.000 1.075 111 V CA -0.128 62.169 62.300 -0.007 0.000 1.237 111 V CB 0.459 32.325 31.823 0.073 0.000 1.517 111 V HN 0.576 nan 8.190 nan 0.000 0.616 112 G N 1.489 110.240 108.800 -0.082 0.000 2.446 112 G HA2 -0.196 3.774 3.960 0.016 0.000 0.217 112 G HA3 -0.196 3.774 3.960 0.016 0.000 0.217 112 G C 0.786 175.585 174.900 -0.168 0.000 1.168 112 G CA 1.331 46.349 45.100 -0.137 0.000 0.771 112 G HN 0.599 nan 8.290 nan 0.000 0.551 113 D N 0.860 121.214 120.400 -0.077 0.000 2.378 113 D HA 0.155 4.805 4.640 0.016 0.000 0.222 113 D C 2.537 178.816 176.300 -0.036 0.000 0.980 113 D CA 0.720 54.722 54.000 0.003 0.000 0.907 113 D CB -0.189 40.635 40.800 0.039 0.000 0.899 113 D HN 0.317 nan 8.370 nan 0.000 0.527 114 A N 0.316 123.034 122.820 -0.170 0.000 1.940 114 A HA -0.319 4.010 4.320 0.016 0.000 0.221 114 A C 1.731 179.132 177.584 -0.305 0.000 1.190 114 A CA 1.376 53.238 52.037 -0.291 0.000 0.647 114 A CB -1.023 17.552 19.000 -0.708 0.000 0.821 114 A HN 0.234 nan 8.150 nan 0.000 0.457 115 Y N -1.074 118.843 120.300 -0.637 0.000 2.030 115 Y HA -0.207 4.353 4.550 0.016 0.000 0.274 115 Y C 1.958 177.641 175.900 -0.361 0.000 1.153 115 Y CA 1.542 59.293 58.100 -0.581 0.000 1.115 115 Y CB -1.203 36.802 38.460 -0.758 0.000 0.969 115 Y HN 0.347 nan 8.280 nan 0.000 0.488 116 F N -0.551 119.473 119.950 0.124 0.000 2.802 116 F HA -0.024 4.513 4.527 0.016 0.000 0.302 116 F C 1.920 177.765 175.800 0.075 0.000 1.211 116 F CA 0.591 58.661 58.000 0.115 0.000 1.431 116 F CB -0.603 38.471 39.000 0.123 0.000 1.114 116 F HN -0.068 nan 8.300 nan 0.000 0.567 117 S N -1.519 114.278 115.700 0.163 0.000 2.527 117 S HA 0.134 4.614 4.470 0.016 0.000 0.227 117 S C 0.688 175.360 174.600 0.120 0.000 1.059 117 S CA -0.132 58.147 58.200 0.131 0.000 0.919 117 S CB 0.255 63.514 63.200 0.098 0.000 0.805 117 S HN -0.075 nan 8.310 nan 0.000 0.500 118 V N 4.853 124.825 119.914 0.097 0.000 2.508 118 V HA 0.246 4.375 4.120 0.016 0.000 0.281 118 V C -2.478 173.666 176.094 0.084 0.000 1.041 118 V CA -1.888 60.466 62.300 0.090 0.000 1.016 118 V CB 0.448 32.320 31.823 0.083 0.000 0.984 118 V HN 0.135 nan 8.190 nan 0.000 0.478 119 P HA 0.163 nan 4.420 nan 0.000 0.269 119 P C -0.375 176.961 177.300 0.061 0.000 1.215 119 P CA -0.188 62.961 63.100 0.082 0.000 0.780 119 P CB 0.637 32.382 31.700 0.077 0.000 0.898 120 L N 1.914 123.173 121.223 0.059 0.000 2.360 120 L HA 0.307 4.656 4.340 0.016 0.000 0.271 120 L C 0.364 177.257 176.870 0.038 0.000 1.057 120 L CA -0.816 54.037 54.840 0.022 0.000 0.803 120 L CB 1.189 43.250 42.059 0.002 0.000 1.207 120 L HN 0.327 nan 8.230 nan 0.000 0.445 121 D N 2.186 122.610 120.400 0.041 0.000 2.426 121 D HA -0.090 4.559 4.640 0.016 0.000 0.261 121 D C 1.319 177.664 176.300 0.073 0.000 1.245 121 D CA 0.125 54.167 54.000 0.070 0.000 0.917 121 D CB 0.844 41.702 40.800 0.096 0.000 1.123 121 D HN 0.454 nan 8.370 nan 0.000 0.508 122 E N 2.551 122.780 120.200 0.048 0.000 2.284 122 E HA -0.273 4.087 4.350 0.016 0.000 0.200 122 E C 0.592 177.193 176.600 0.001 0.000 1.008 122 E CA 1.259 57.674 56.400 0.024 0.000 0.829 122 E CB -0.125 29.588 29.700 0.022 0.000 0.744 122 E HN 0.586 nan 8.360 nan 0.000 0.491 123 D N -0.122 120.295 120.400 0.027 0.000 2.149 123 D HA -0.005 4.645 4.640 0.016 0.000 0.206 123 D C 1.469 177.720 176.300 -0.082 0.000 0.967 123 D CA 0.626 54.624 54.000 -0.002 0.000 0.848 123 D CB -0.349 40.488 40.800 0.062 0.000 0.998 123 D HN 0.152 nan 8.370 nan 0.000 0.474 124 F N 1.602 121.464 119.950 -0.147 0.000 2.234 124 F HA 0.002 4.538 4.527 0.016 0.000 0.299 124 F C 1.983 177.573 175.800 -0.350 0.000 1.087 124 F CA 0.937 58.820 58.000 -0.196 0.000 1.340 124 F CB 0.086 39.070 39.000 -0.026 0.000 1.031 124 F HN -0.223 nan 8.300 nan 0.000 0.500 125 R N 0.849 121.268 120.500 -0.134 0.000 2.165 125 R HA -0.308 4.042 4.340 0.016 0.000 0.254 125 R C 2.184 178.332 176.300 -0.253 0.000 1.153 125 R CA 2.454 58.468 56.100 -0.142 0.000 0.971 125 R CB -0.769 29.500 30.300 -0.051 0.000 0.878 125 R HN 0.428 nan 8.270 nan 0.000 0.449 126 K N -0.329 119.826 120.400 -0.408 0.000 2.160 126 K HA -0.205 4.124 4.320 0.016 0.000 0.206 126 K C 1.447 177.876 176.600 -0.286 0.000 1.047 126 K CA 1.902 57.990 56.287 -0.332 0.000 0.930 126 K CB -0.496 31.789 32.500 -0.358 0.000 0.720 126 K HN 0.223 nan 8.250 nan 0.000 0.450 127 Y N 2.383 122.420 120.300 -0.437 0.000 2.574 127 Y HA -0.056 4.503 4.550 0.016 0.000 0.294 127 Y C 2.147 177.936 175.900 -0.185 0.000 1.142 127 Y CA 1.044 58.819 58.100 -0.541 0.000 1.314 127 Y CB -0.878 36.972 38.460 -1.016 0.000 0.991 127 Y HN 0.344 nan 8.280 nan 0.000 0.555 128 T N -2.474 112.109 114.554 0.048 0.000 3.188 128 T HA 0.527 4.886 4.350 0.016 0.000 0.250 128 T C 0.784 175.758 174.700 0.456 0.000 1.077 128 T CA -0.001 62.304 62.100 0.342 0.000 0.967 128 T CB -0.597 68.458 68.868 0.312 0.000 1.006 128 T HN 0.195 nan 8.240 nan 0.000 0.552 129 A N 1.793 124.760 122.820 0.245 0.000 2.477 129 A HA 0.582 4.911 4.320 0.016 0.000 0.246 129 A C -0.064 177.639 177.584 0.199 0.000 1.078 129 A CA -0.578 51.526 52.037 0.112 0.000 0.770 129 A CB -0.380 18.658 19.000 0.063 0.000 1.011 129 A HN 0.715 nan 8.150 nan 0.000 0.494 130 F N -0.619 119.408 119.950 0.129 0.000 2.675 130 F HA 0.877 5.413 4.527 0.016 0.000 0.324 130 F C -0.291 175.544 175.800 0.058 0.000 1.106 130 F CA -0.947 57.092 58.000 0.065 0.000 0.970 130 F CB 1.367 40.382 39.000 0.026 0.000 1.385 130 F HN 0.332 nan 8.300 nan 0.000 0.489 131 T N 1.817 116.547 114.554 0.293 0.000 2.921 131 T HA 0.519 4.879 4.350 0.016 0.000 0.297 131 T C -0.708 174.107 174.700 0.191 0.000 1.013 131 T CA -0.419 61.779 62.100 0.164 0.000 0.990 131 T CB 1.512 70.413 68.868 0.056 0.000 1.023 131 T HN 0.587 nan 8.240 nan 0.000 0.447 132 I N 5.880 126.560 120.570 0.184 0.000 2.322 132 I HA 0.239 4.419 4.170 0.016 0.000 0.292 132 I C -1.710 174.443 176.117 0.060 0.000 1.060 132 I CA -2.107 59.271 61.300 0.130 0.000 1.309 132 I CB 0.776 38.872 38.000 0.160 0.000 1.415 132 I HN 0.317 nan 8.210 nan 0.000 0.492 133 P HA 0.012 nan 4.420 nan 0.000 0.271 133 P C -0.262 177.042 177.300 0.008 0.000 1.244 133 P CA -0.173 62.938 63.100 0.019 0.000 0.793 133 P CB 1.068 32.781 31.700 0.022 0.000 0.984 134 S N -0.469 115.231 115.700 -0.000 0.000 2.767 134 S HA 0.418 4.898 4.470 0.016 0.000 0.300 134 S C 0.079 174.675 174.600 -0.006 0.000 1.123 134 S CA -0.743 57.453 58.200 -0.005 0.000 0.992 134 S CB 0.044 63.239 63.200 -0.009 0.000 1.138 134 S HN 0.188 nan 8.310 nan 0.000 0.550 135 I N 4.114 124.680 120.570 -0.007 0.000 2.573 135 I HA 0.154 4.334 4.170 0.016 0.000 0.295 135 I C 0.844 176.957 176.117 -0.007 0.000 1.141 135 I CA 0.850 62.146 61.300 -0.006 0.000 1.364 135 I CB -1.417 36.580 38.000 -0.005 0.000 1.447 135 I HN 0.674 nan 8.210 nan 0.000 0.571 136 N N 5.546 124.243 118.700 -0.006 0.000 2.573 136 N HA -0.254 4.496 4.740 0.016 0.000 0.275 136 N C 0.089 175.591 175.510 -0.013 0.000 1.208 136 N CA 0.328 53.373 53.050 -0.009 0.000 0.688 136 N CB -0.565 37.917 38.487 -0.008 0.000 0.882 136 N HN 0.779 nan 8.380 nan 0.000 0.548 137 N N 0.513 119.204 118.700 -0.015 0.000 2.700 137 N HA -0.232 4.518 4.740 0.016 0.000 0.265 137 N C 0.217 175.717 175.510 -0.017 0.000 0.975 137 N CA 2.141 55.181 53.050 -0.018 0.000 0.800 137 N CB -0.354 38.118 38.487 -0.024 0.000 0.908 137 N HN 0.837 nan 8.380 nan 0.000 0.551 138 E N -1.851 118.340 120.200 -0.015 0.000 3.567 138 E HA 0.150 4.509 4.350 0.016 0.000 0.207 138 E C -0.421 176.169 176.600 -0.017 0.000 1.278 138 E CA 0.345 56.736 56.400 -0.015 0.000 1.316 138 E CB -0.021 29.671 29.700 -0.014 0.000 2.414 138 E HN 0.408 nan 8.360 nan 0.000 0.544 139 T N 2.524 117.069 114.554 -0.016 0.000 2.916 139 T HA 0.255 4.615 4.350 0.016 0.000 0.303 139 T C -2.523 172.165 174.700 -0.021 0.000 1.025 139 T CA -1.274 60.815 62.100 -0.019 0.000 1.142 139 T CB 0.647 69.504 68.868 -0.017 0.000 0.947 139 T HN -0.106 nan 8.240 nan 0.000 0.544 140 P HA 0.271 nan 4.420 nan 0.000 0.266 140 P C 0.671 177.951 177.300 -0.033 0.000 1.195 140 P CA -0.022 63.059 63.100 -0.032 0.000 0.768 140 P CB 0.249 31.925 31.700 -0.040 0.000 0.838 141 G N 2.581 111.363 108.800 -0.029 0.000 2.580 141 G HA2 0.395 4.365 3.960 0.016 0.000 0.278 141 G HA3 0.395 4.365 3.960 0.016 0.000 0.278 141 G C -0.403 174.467 174.900 -0.050 0.000 1.212 141 G CA -0.577 44.510 45.100 -0.022 0.000 0.939 141 G HN 0.393 nan 8.290 nan 0.000 0.513 142 I N 0.581 121.127 120.570 -0.040 0.000 2.396 142 I HA 0.268 4.447 4.170 0.016 0.000 0.289 142 I C 0.824 176.835 176.117 -0.176 0.000 1.056 142 I CA -0.098 61.129 61.300 -0.122 0.000 1.365 142 I CB 0.531 38.508 38.000 -0.039 0.000 1.407 142 I HN 0.343 nan 8.210 nan 0.000 0.509 143 R N 5.200 125.498 120.500 -0.336 0.000 2.486 143 R HA 0.640 4.989 4.340 0.016 0.000 0.286 143 R C -1.286 174.632 176.300 -0.637 0.000 0.999 143 R CA -0.435 55.455 56.100 -0.350 0.000 0.993 143 R CB 1.609 31.761 30.300 -0.247 0.000 1.084 143 R HN 0.432 nan 8.270 nan 0.000 0.487 144 Y N -0.540 119.437 120.300 -0.540 0.000 2.744 144 Y HA 0.231 4.791 4.550 0.016 0.000 0.330 144 Y C -0.680 174.807 175.900 -0.688 0.000 1.263 144 Y CA -0.818 56.899 58.100 -0.639 0.000 1.065 144 Y CB 1.998 39.957 38.460 -0.834 0.000 1.306 144 Y HN 0.513 nan 8.280 nan 0.000 0.459 145 Q N -0.545 119.115 119.800 -0.232 0.000 2.472 145 Q HA 0.489 4.839 4.340 0.016 0.000 0.281 145 Q C -2.327 173.707 176.000 0.058 0.000 0.997 145 Q CA -1.059 54.711 55.803 -0.055 0.000 0.828 145 Q CB 1.955 30.681 28.738 -0.019 0.000 1.443 145 Q HN 0.600 nan 8.270 nan 0.000 0.390 146 Y N 1.387 121.782 120.300 0.159 0.000 2.309 146 Y HA 0.278 4.838 4.550 0.016 0.000 0.327 146 Y C 0.766 176.714 175.900 0.081 0.000 1.172 146 Y CA 0.157 58.360 58.100 0.171 0.000 1.280 146 Y CB 1.085 39.679 38.460 0.223 0.000 1.234 146 Y HN 0.723 nan 8.280 nan 0.000 0.512 147 N N 1.008 119.851 118.700 0.239 0.000 2.184 147 N HA 0.104 4.854 4.740 0.016 0.000 0.206 147 N C -0.756 174.857 175.510 0.171 0.000 1.151 147 N CA 0.366 53.505 53.050 0.149 0.000 0.878 147 N CB 0.911 39.454 38.487 0.094 0.000 1.014 147 N HN 0.367 nan 8.380 nan 0.000 0.512 148 V N -2.244 117.837 119.914 0.278 0.000 3.155 148 V HA 0.522 4.651 4.120 0.016 0.000 0.313 148 V C 0.030 176.233 176.094 0.182 0.000 1.162 148 V CA -1.247 61.202 62.300 0.249 0.000 1.048 148 V CB 1.521 33.563 31.823 0.365 0.000 1.092 148 V HN -0.269 nan 8.190 nan 0.000 0.447 149 L N 3.149 124.403 121.223 0.051 0.000 2.638 149 L HA 0.325 4.674 4.340 0.016 0.000 0.273 149 L C -2.240 174.510 176.870 -0.200 0.000 1.147 149 L CA -0.884 53.901 54.840 -0.092 0.000 0.941 149 L CB -0.616 41.322 42.059 -0.202 0.000 1.251 149 L HN 0.558 nan 8.230 nan 0.000 0.479 150 P HA 0.028 nan 4.420 nan 0.000 0.271 150 P C -0.515 176.659 177.300 -0.209 0.000 1.216 150 P CA -0.397 62.419 63.100 -0.474 0.000 0.771 150 P CB 0.455 31.526 31.700 -1.048 0.000 0.864 151 Q N 2.301 122.055 119.800 -0.076 0.000 2.297 151 Q HA 0.234 4.584 4.340 0.016 0.000 0.267 151 Q C 1.381 177.537 176.000 0.260 0.000 1.006 151 Q CA 1.456 57.330 55.803 0.117 0.000 0.896 151 Q CB 0.150 28.941 28.738 0.088 0.000 1.186 151 Q HN 0.871 nan 8.270 nan 0.000 0.392 152 G N 3.714 112.653 108.800 0.232 0.000 2.213 152 G HA2 -0.268 3.701 3.960 0.016 0.000 0.236 152 G HA3 -0.268 3.701 3.960 0.016 0.000 0.236 152 G C -0.370 174.677 174.900 0.245 0.000 0.991 152 G CA 0.055 45.314 45.100 0.265 0.000 0.629 152 G HN 0.617 nan 8.290 nan 0.000 0.517 153 W N 2.401 123.608 121.300 -0.155 0.000 2.261 153 W HA 0.628 5.298 4.660 0.016 0.000 0.323 153 W C 1.360 177.759 176.519 -0.201 0.000 1.243 153 W CA -0.273 56.879 57.345 -0.322 0.000 1.210 153 W CB 0.874 29.927 29.460 -0.679 0.000 1.149 153 W HN 0.117 nan 8.180 nan 0.000 0.562 154 K N 2.684 122.555 120.400 -0.881 0.000 2.052 154 K HA -0.215 4.114 4.320 0.016 0.000 0.215 154 K C 1.829 177.727 176.600 -1.171 0.000 1.053 154 K CA 2.321 58.119 56.287 -0.816 0.000 0.934 154 K CB -0.757 31.457 32.500 -0.477 0.000 0.717 154 K HN 0.776 nan 8.250 nan 0.000 0.450 155 G N -0.580 106.842 108.800 -2.297 0.000 2.623 155 G HA2 -0.102 3.868 3.960 0.016 0.000 0.214 155 G HA3 -0.102 3.868 3.960 0.016 0.000 0.214 155 G C 1.291 175.351 174.900 -1.399 0.000 1.138 155 G CA 0.508 44.157 45.100 -2.420 0.000 0.794 155 G HN 0.296 nan 8.290 nan 0.000 0.535 156 S N 2.036 117.141 115.700 -0.992 0.000 2.369 156 S HA -0.143 4.336 4.470 0.016 0.000 0.225 156 S C 0.154 174.366 174.600 -0.648 0.000 1.043 156 S CA 1.784 59.612 58.200 -0.620 0.000 1.074 156 S CB -1.093 61.738 63.200 -0.615 0.000 0.962 156 S HN 0.312 nan 8.310 nan 0.000 0.433 157 P HA -0.074 nan 4.420 nan 0.000 0.216 157 P C 1.488 178.655 177.300 -0.221 0.000 1.153 157 P CA 1.620 64.574 63.100 -0.242 0.000 0.858 157 P CB -0.143 31.477 31.700 -0.133 0.000 0.789 158 A N -0.830 121.783 122.820 -0.345 0.000 1.873 158 A HA -0.155 4.175 4.320 0.016 0.000 0.215 158 A C 2.217 179.650 177.584 -0.251 0.000 1.186 158 A CA 1.410 53.279 52.037 -0.279 0.000 0.616 158 A CB -1.577 17.227 19.000 -0.327 0.000 0.823 158 A HN 0.094 nan 8.150 nan 0.000 0.442 159 I N -1.502 118.870 120.570 -0.329 0.000 2.226 159 I HA -0.218 3.961 4.170 0.016 0.000 0.245 159 I C 2.380 178.419 176.117 -0.130 0.000 1.100 159 I CA 1.539 62.715 61.300 -0.206 0.000 1.374 159 I CB -0.383 37.501 38.000 -0.193 0.000 1.057 159 I HN 0.459 nan 8.210 nan 0.000 0.413 160 F N 1.980 121.762 119.950 -0.280 0.000 2.102 160 F HA -0.282 4.255 4.527 0.016 0.000 0.298 160 F C 2.545 178.253 175.800 -0.153 0.000 1.105 160 F CA 1.993 59.860 58.000 -0.222 0.000 1.239 160 F CB -0.699 38.126 39.000 -0.292 0.000 0.991 160 F HN -0.002 nan 8.300 nan 0.000 0.474 161 Q N 0.033 119.503 119.800 -0.550 0.000 2.124 161 Q HA -0.176 4.173 4.340 0.016 0.000 0.202 161 Q C 2.557 178.343 176.000 -0.357 0.000 0.977 161 Q CA 2.147 57.626 55.803 -0.540 0.000 0.850 161 Q CB -0.582 27.984 28.738 -0.286 0.000 0.901 161 Q HN 0.463 nan 8.270 nan 0.000 0.429 162 S N -1.111 114.447 115.700 -0.237 0.000 2.348 162 S HA -0.159 4.321 4.470 0.016 0.000 0.221 162 S C 1.966 176.453 174.600 -0.189 0.000 1.033 162 S CA 1.520 59.623 58.200 -0.160 0.000 1.010 162 S CB -0.445 62.694 63.200 -0.102 0.000 0.891 162 S HN 0.551 nan 8.310 nan 0.000 0.442 163 S N 1.559 117.142 115.700 -0.195 0.000 2.359 163 S HA -0.186 4.294 4.470 0.016 0.000 0.223 163 S C 1.871 176.315 174.600 -0.261 0.000 1.039 163 S CA 1.832 59.918 58.200 -0.190 0.000 1.042 163 S CB -0.593 62.547 63.200 -0.100 0.000 0.915 163 S HN 0.552 nan 8.310 nan 0.000 0.439 164 M N 2.038 121.436 119.600 -0.338 0.000 2.195 164 M HA -0.118 4.371 4.480 0.016 0.000 0.260 164 M C 1.878 178.023 176.300 -0.259 0.000 1.066 164 M CA 1.626 56.723 55.300 -0.338 0.000 1.089 164 M CB -1.323 30.961 32.600 -0.528 0.000 1.377 164 M HN 0.251 nan 8.290 nan 0.000 0.411 165 T N 0.136 114.550 114.554 -0.233 0.000 2.812 165 T HA -0.096 4.264 4.350 0.016 0.000 0.264 165 T C 1.799 176.410 174.700 -0.149 0.000 1.042 165 T CA 1.457 63.463 62.100 -0.158 0.000 1.140 165 T CB -0.112 68.680 68.868 -0.125 0.000 0.870 165 T HN 0.436 nan 8.240 nan 0.000 0.445 166 K N 0.786 121.073 120.400 -0.190 0.000 2.032 166 K HA -0.004 4.325 4.320 0.016 0.000 0.209 166 K C 2.234 178.670 176.600 -0.273 0.000 1.048 166 K CA 1.277 57.441 56.287 -0.205 0.000 0.927 166 K CB -0.387 31.968 32.500 -0.242 0.000 0.712 166 K HN 0.330 nan 8.250 nan 0.000 0.441 167 I N 1.191 121.508 120.570 -0.421 0.000 2.286 167 I HA -0.277 3.903 4.170 0.016 0.000 0.248 167 I C 2.103 178.154 176.117 -0.110 0.000 1.115 167 I CA 1.262 62.225 61.300 -0.561 0.000 1.392 167 I CB -0.263 37.310 38.000 -0.711 0.000 1.065 167 I HN 0.146 nan 8.210 nan 0.000 0.418 168 L N 0.113 121.292 121.223 -0.074 0.000 2.341 168 L HA -0.074 4.275 4.340 0.016 0.000 0.214 168 L C 2.448 179.372 176.870 0.089 0.000 1.115 168 L CA 0.494 55.361 54.840 0.046 0.000 0.820 168 L CB -0.462 41.586 42.059 -0.018 0.000 0.944 168 L HN 0.281 nan 8.230 nan 0.000 0.452 169 E N 1.133 121.350 120.200 0.027 0.000 2.065 169 E HA -0.248 4.112 4.350 0.016 0.000 0.201 169 E C -0.574 176.064 176.600 0.063 0.000 1.016 169 E CA 1.847 58.267 56.400 0.032 0.000 0.818 169 E CB -0.553 29.145 29.700 -0.003 0.000 0.749 169 E HN 0.284 nan 8.360 nan 0.000 0.453 170 P HA -0.161 nan 4.420 nan 0.000 0.213 170 P C 1.162 178.489 177.300 0.045 0.000 1.170 170 P CA 1.239 64.383 63.100 0.074 0.000 0.898 170 P CB -0.253 31.526 31.700 0.131 0.000 0.787 171 F N 0.687 120.573 119.950 -0.106 0.000 2.091 171 F HA -0.237 4.299 4.527 0.016 0.000 0.299 171 F C 2.289 178.051 175.800 -0.063 0.000 1.103 171 F CA 1.667 59.586 58.000 -0.135 0.000 1.228 171 F CB -0.445 38.468 39.000 -0.144 0.000 0.984 171 F HN -0.277 nan 8.300 nan 0.000 0.477 172 R N 0.347 120.978 120.500 0.217 0.000 2.083 172 R HA -0.186 4.164 4.340 0.016 0.000 0.237 172 R C 2.277 178.567 176.300 -0.017 0.000 1.137 172 R CA 2.003 58.172 56.100 0.115 0.000 0.951 172 R CB -0.412 29.957 30.300 0.114 0.000 0.851 172 R HN 0.327 nan 8.270 nan 0.000 0.434 173 K N 0.638 121.026 120.400 -0.020 0.000 2.026 173 K HA -0.189 4.140 4.320 0.016 0.000 0.208 173 K C 2.249 178.794 176.600 -0.091 0.000 1.048 173 K CA 1.503 57.766 56.287 -0.041 0.000 0.929 173 K CB -0.147 32.340 32.500 -0.022 0.000 0.713 173 K HN 0.274 nan 8.250 nan 0.000 0.439 174 Q N 0.712 120.427 119.800 -0.142 0.000 2.062 174 Q HA -0.199 4.150 4.340 0.016 0.000 0.209 174 Q C -0.007 175.860 176.000 -0.221 0.000 0.996 174 Q CA 1.776 57.464 55.803 -0.190 0.000 0.859 174 Q CB -0.308 28.270 28.738 -0.267 0.000 0.920 174 Q HN 0.513 nan 8.270 nan 0.000 0.415 175 N N -0.841 117.671 118.700 -0.314 0.000 2.716 175 N HA 0.181 4.931 4.740 0.016 0.000 0.253 175 N C -2.462 172.948 175.510 -0.166 0.000 1.170 175 N CA -1.296 51.599 53.050 -0.259 0.000 0.807 175 N CB 1.434 39.709 38.487 -0.353 0.000 1.183 175 N HN -0.120 nan 8.380 nan 0.000 0.524 176 P HA -0.155 nan 4.420 nan 0.000 0.230 176 P C -0.044 177.251 177.300 -0.009 0.000 1.158 176 P CA 0.976 64.056 63.100 -0.033 0.000 0.769 176 P CB 0.259 31.944 31.700 -0.026 0.000 0.807 177 D N -0.621 119.768 120.400 -0.018 0.000 2.363 177 D HA -0.012 4.637 4.640 0.016 0.000 0.226 177 D C 0.450 176.769 176.300 0.032 0.000 1.020 177 D CA 0.073 54.077 54.000 0.006 0.000 0.892 177 D CB -0.109 40.692 40.800 0.001 0.000 0.900 177 D HN 0.202 nan 8.370 nan 0.000 0.531 178 I N 1.130 121.724 120.570 0.041 0.000 2.377 178 I HA 0.100 4.280 4.170 0.016 0.000 0.293 178 I C -0.319 175.859 176.117 0.102 0.000 0.987 178 I CA -0.940 60.414 61.300 0.091 0.000 1.185 178 I CB 2.267 40.358 38.000 0.151 0.000 1.341 178 I HN -0.271 nan 8.210 nan 0.000 0.455 179 V N 7.524 127.496 119.914 0.096 0.000 2.347 179 V HA 0.452 4.582 4.120 0.016 0.000 0.280 179 V C 0.131 176.284 176.094 0.098 0.000 1.021 179 V CA -0.487 61.864 62.300 0.085 0.000 0.847 179 V CB 0.896 32.752 31.823 0.054 0.000 0.990 179 V HN 0.445 nan 8.190 nan 0.000 0.444 180 I N 5.160 125.794 120.570 0.106 0.000 2.460 180 I HA 0.470 4.650 4.170 0.016 0.000 0.298 180 I C -1.026 175.186 176.117 0.158 0.000 0.989 180 I CA -0.846 60.514 61.300 0.100 0.000 1.173 180 I CB 1.707 39.739 38.000 0.052 0.000 1.338 180 I HN 0.591 nan 8.210 nan 0.000 0.456 181 Y N 5.537 125.854 120.300 0.029 0.000 2.346 181 Y HA 0.356 4.915 4.550 0.016 0.000 0.332 181 Y C -0.770 175.201 175.900 0.119 0.000 0.985 181 Y CA -0.737 57.391 58.100 0.047 0.000 1.112 181 Y CB 1.312 39.765 38.460 -0.011 0.000 1.170 181 Y HN 0.468 nan 8.280 nan 0.000 0.447 182 Q N 5.444 124.962 119.800 -0.470 0.000 2.257 182 Q HA 0.261 4.610 4.340 0.016 0.000 0.255 182 Q C -2.007 173.625 176.000 -0.613 0.000 0.920 182 Q CA -0.481 55.075 55.803 -0.411 0.000 0.927 182 Q CB 1.587 30.163 28.738 -0.270 0.000 1.229 182 Q HN 0.850 nan 8.270 nan 0.000 0.433 183 Y N 4.974 125.037 120.300 -0.396 0.000 2.298 183 Y HA 0.218 4.778 4.550 0.016 0.000 0.322 183 Y C -0.070 175.885 175.900 0.091 0.000 1.138 183 Y CA -0.352 57.654 58.100 -0.156 0.000 1.127 183 Y CB 0.545 39.002 38.460 -0.005 0.000 1.178 183 Y HN 0.888 nan 8.280 nan 0.000 0.428 184 M N 2.001 121.380 119.600 -0.369 0.000 7.319 184 M HA -0.359 4.130 4.480 0.016 0.000 0.311 184 M C -0.041 176.321 176.300 0.104 0.000 0.480 184 M CA 2.461 57.637 55.300 -0.207 0.000 1.311 184 M CB -0.771 31.597 32.600 -0.387 0.000 0.421 184 M HN 0.767 nan 8.290 nan 0.000 0.799 185 D N 1.750 122.177 120.400 0.044 0.000 2.561 185 D HA 0.193 4.842 4.640 0.016 0.000 0.232 185 D C -0.759 175.584 176.300 0.072 0.000 1.198 185 D CA 0.305 54.343 54.000 0.063 0.000 0.826 185 D CB -0.409 40.339 40.800 -0.088 0.000 0.992 185 D HN 0.393 nan 8.370 nan 0.000 0.490 186 D N 0.849 121.308 120.400 0.097 0.000 2.671 186 D HA 0.387 5.037 4.640 0.016 0.000 0.232 186 D C -0.121 176.137 176.300 -0.070 0.000 1.114 186 D CA -0.513 53.475 54.000 -0.021 0.000 0.858 186 D CB 2.819 43.634 40.800 0.025 0.000 1.544 186 D HN -0.068 nan 8.370 nan 0.000 0.471 187 L N 1.918 123.000 121.223 -0.234 0.000 2.372 187 L HA 0.304 4.653 4.340 0.016 0.000 0.274 187 L C -1.276 175.417 176.870 -0.296 0.000 0.988 187 L CA -0.809 53.932 54.840 -0.164 0.000 0.833 187 L CB 1.230 43.215 42.059 -0.124 0.000 1.236 187 L HN 0.305 nan 8.230 nan 0.000 0.410 188 Y N 3.201 123.470 120.300 -0.051 0.000 2.700 188 Y HA 0.322 4.882 4.550 0.016 0.000 0.333 188 Y C 0.096 175.963 175.900 -0.056 0.000 1.036 188 Y CA -0.766 57.275 58.100 -0.098 0.000 1.287 188 Y CB 0.987 39.379 38.460 -0.114 0.000 1.132 188 Y HN 0.174 nan 8.280 nan 0.000 0.510 189 V N 2.746 122.670 119.914 0.017 0.000 2.364 189 V HA 0.765 4.894 4.120 0.016 0.000 0.272 189 V C 0.542 176.720 176.094 0.140 0.000 1.036 189 V CA -0.627 61.705 62.300 0.053 0.000 0.880 189 V CB 0.803 32.618 31.823 -0.013 0.000 0.991 189 V HN 0.820 nan 8.190 nan 0.000 0.460 190 G N 3.056 111.944 108.800 0.146 0.000 2.571 190 G HA2 0.788 4.757 3.960 0.016 0.000 0.304 190 G HA3 0.788 4.757 3.960 0.016 0.000 0.304 190 G C -0.637 174.382 174.900 0.197 0.000 1.314 190 G CA -0.122 45.097 45.100 0.198 0.000 0.975 190 G HN 0.973 nan 8.290 nan 0.000 0.485 191 S N -0.443 115.407 115.700 0.250 0.000 2.705 191 S HA 0.529 5.009 4.470 0.016 0.000 0.280 191 S C -0.793 173.881 174.600 0.124 0.000 1.174 191 S CA -0.701 57.608 58.200 0.183 0.000 0.823 191 S CB 2.166 65.500 63.200 0.224 0.000 1.162 191 S HN 0.257 nan 8.310 nan 0.000 0.487 192 D N 0.431 120.884 120.400 0.089 0.000 2.340 192 D HA 0.358 5.007 4.640 0.016 0.000 0.217 192 D C 0.245 176.583 176.300 0.063 0.000 1.081 192 D CA 0.061 54.094 54.000 0.054 0.000 0.842 192 D CB -0.139 40.681 40.800 0.033 0.000 0.934 192 D HN 0.422 nan 8.370 nan 0.000 0.511 193 L N 0.863 122.150 121.223 0.106 0.000 2.453 193 L HA 0.174 4.523 4.340 0.016 0.000 0.261 193 L C 1.101 178.028 176.870 0.094 0.000 1.179 193 L CA -0.328 54.574 54.840 0.102 0.000 0.813 193 L CB 0.723 42.863 42.059 0.134 0.000 1.110 193 L HN -0.193 nan 8.230 nan 0.000 0.466 194 E N 1.014 121.257 120.200 0.072 0.000 2.383 194 E HA 0.066 4.425 4.350 0.016 0.000 0.264 194 E C 1.192 177.840 176.600 0.081 0.000 1.050 194 E CA -0.232 56.200 56.400 0.054 0.000 0.896 194 E CB 1.224 30.948 29.700 0.041 0.000 0.982 194 E HN 0.459 nan 8.360 nan 0.000 0.424 195 I N 1.741 122.340 120.570 0.048 0.000 2.182 195 I HA -0.361 3.819 4.170 0.016 0.000 0.248 195 I C 2.172 178.356 176.117 0.111 0.000 1.073 195 I CA 1.749 63.084 61.300 0.059 0.000 1.335 195 I CB -0.821 37.192 38.000 0.022 0.000 1.031 195 I HN 0.707 nan 8.210 nan 0.000 0.420 196 G N -0.194 108.655 108.800 0.081 0.000 2.433 196 G HA2 -0.239 3.730 3.960 0.016 0.000 0.216 196 G HA3 -0.239 3.730 3.960 0.016 0.000 0.216 196 G C 1.600 176.552 174.900 0.087 0.000 1.186 196 G CA 0.364 45.509 45.100 0.075 0.000 0.779 196 G HN 0.298 nan 8.290 nan 0.000 0.543 197 Q N -0.178 119.673 119.800 0.085 0.000 2.124 197 Q HA -0.145 4.205 4.340 0.016 0.000 0.202 197 Q C 2.189 178.248 176.000 0.099 0.000 0.977 197 Q CA 1.825 57.674 55.803 0.075 0.000 0.850 197 Q CB -0.392 28.384 28.738 0.063 0.000 0.901 197 Q HN 0.774 nan 8.270 nan 0.000 0.429 198 H N 0.401 119.498 119.070 0.045 0.000 2.290 198 H HA -0.084 4.482 4.556 0.016 0.000 0.298 198 H C 2.200 177.566 175.328 0.063 0.000 1.087 198 H CA 2.238 58.320 56.048 0.057 0.000 1.291 198 H CB 0.045 29.837 29.762 0.051 0.000 1.369 198 H HN 0.040 nan 8.280 nan 0.000 0.492 199 R N -0.281 120.344 120.500 0.207 0.000 2.105 199 R HA -0.140 4.210 4.340 0.016 0.000 0.239 199 R C 1.860 178.198 176.300 0.063 0.000 1.135 199 R CA 1.944 58.125 56.100 0.136 0.000 0.967 199 R CB -0.432 29.941 30.300 0.122 0.000 0.861 199 R HN 0.416 nan 8.270 nan 0.000 0.442 200 T N 1.403 115.992 114.554 0.058 0.000 2.708 200 T HA -0.093 4.267 4.350 0.016 0.000 0.266 200 T C 1.731 176.460 174.700 0.049 0.000 1.037 200 T CA 1.162 63.290 62.100 0.048 0.000 1.146 200 T CB -0.046 68.849 68.868 0.044 0.000 0.865 200 T HN 0.180 nan 8.240 nan 0.000 0.435 201 K N 1.002 121.423 120.400 0.035 0.000 2.032 201 K HA -0.004 4.325 4.320 0.016 0.000 0.209 201 K C 2.259 178.916 176.600 0.095 0.000 1.048 201 K CA 0.892 57.236 56.287 0.094 0.000 0.927 201 K CB -0.750 31.788 32.500 0.062 0.000 0.712 201 K HN 0.294 nan 8.250 nan 0.000 0.441 202 I N 1.338 121.887 120.570 -0.034 0.000 2.151 202 I HA -0.266 3.913 4.170 0.016 0.000 0.243 202 I C 2.356 178.466 176.117 -0.012 0.000 1.080 202 I CA 1.454 62.718 61.300 -0.059 0.000 1.339 202 I CB -1.067 36.906 38.000 -0.045 0.000 1.039 202 I HN 0.222 nan 8.210 nan 0.000 0.409 203 E N 1.091 121.306 120.200 0.025 0.000 2.110 203 E HA -0.255 4.105 4.350 0.016 0.000 0.193 203 E C 2.137 178.771 176.600 0.058 0.000 0.988 203 E CA 1.602 58.025 56.400 0.038 0.000 0.804 203 E CB -0.199 29.527 29.700 0.043 0.000 0.745 203 E HN 0.493 nan 8.360 nan 0.000 0.458 204 E N -0.148 120.108 120.200 0.093 0.000 2.051 204 E HA -0.186 4.174 4.350 0.016 0.000 0.192 204 E C 2.209 178.903 176.600 0.156 0.000 0.991 204 E CA 1.069 57.559 56.400 0.150 0.000 0.799 204 E CB -0.248 29.584 29.700 0.221 0.000 0.748 204 E HN 0.369 nan 8.360 nan 0.000 0.449 205 L N 0.783 122.028 121.223 0.038 0.000 1.989 205 L HA -0.231 4.119 4.340 0.016 0.000 0.211 205 L C 2.955 179.799 176.870 -0.043 0.000 1.071 205 L CA 1.735 56.434 54.840 -0.235 0.000 0.749 205 L CB -0.357 41.372 42.059 -0.550 0.000 0.890 205 L HN 0.186 nan 8.230 nan 0.000 0.431 206 R N -0.449 120.033 120.500 -0.030 0.000 2.083 206 R HA -0.244 4.105 4.340 0.016 0.000 0.237 206 R C 2.248 178.575 176.300 0.044 0.000 1.137 206 R CA 2.047 58.147 56.100 0.001 0.000 0.951 206 R CB -0.248 30.052 30.300 0.001 0.000 0.851 206 R HN 0.499 nan 8.270 nan 0.000 0.434 207 Q N -1.154 118.687 119.800 0.068 0.000 2.170 207 Q HA -0.234 4.116 4.340 0.016 0.000 0.203 207 Q C 1.991 178.065 176.000 0.124 0.000 0.976 207 Q CA 1.775 57.626 55.803 0.079 0.000 0.858 207 Q CB -0.170 28.615 28.738 0.078 0.000 0.907 207 Q HN 0.525 nan 8.270 nan 0.000 0.433 208 H N 0.698 119.812 119.070 0.073 0.000 2.321 208 H HA -0.074 4.491 4.556 0.016 0.000 0.300 208 H C 1.783 177.251 175.328 0.233 0.000 1.087 208 H CA 1.542 57.678 56.048 0.146 0.000 1.319 208 H CB -0.214 29.650 29.762 0.170 0.000 1.379 208 H HN 0.119 nan 8.280 nan 0.000 0.501 209 L N -0.365 120.888 121.223 0.050 0.000 2.046 209 L HA -0.163 4.187 4.340 0.016 0.000 0.208 209 L C 2.486 179.400 176.870 0.074 0.000 1.077 209 L CA 0.535 55.396 54.840 0.035 0.000 0.747 209 L CB -0.495 41.575 42.059 0.019 0.000 0.896 209 L HN 0.319 nan 8.230 nan 0.000 0.432 210 L N 0.174 121.424 121.223 0.044 0.000 2.043 210 L HA -0.253 4.097 4.340 0.016 0.000 0.212 210 L C 2.762 179.626 176.870 -0.010 0.000 1.075 210 L CA 1.753 56.608 54.840 0.025 0.000 0.752 210 L CB -1.045 41.025 42.059 0.018 0.000 0.891 210 L HN 0.372 nan 8.230 nan 0.000 0.432 211 R N -1.283 119.178 120.500 -0.064 0.000 2.152 211 R HA -0.219 4.131 4.340 0.016 0.000 0.232 211 R C 1.886 177.993 176.300 -0.321 0.000 1.117 211 R CA 1.486 57.457 56.100 -0.214 0.000 0.981 211 R CB -0.208 29.914 30.300 -0.297 0.000 0.870 211 R HN 0.390 nan 8.270 nan 0.000 0.451 212 W N -0.825 120.411 121.300 -0.107 0.000 3.290 212 W HA 0.219 4.889 4.660 0.016 0.000 0.287 212 W C 1.269 177.763 176.519 -0.041 0.000 1.288 212 W CA 0.483 57.774 57.345 -0.091 0.000 1.725 212 W CB 0.629 29.995 29.460 -0.157 0.000 1.103 212 W HN 0.364 nan 8.180 nan 0.000 0.670 213 G N 0.148 109.027 108.800 0.132 0.000 2.194 213 G HA2 -0.285 3.685 3.960 0.016 0.000 0.236 213 G HA3 -0.285 3.685 3.960 0.016 0.000 0.236 213 G C 0.015 174.973 174.900 0.097 0.000 0.987 213 G CA -0.336 44.825 45.100 0.102 0.000 0.635 213 G HN 0.099 nan 8.290 nan 0.000 0.520 214 L N 3.122 124.411 121.223 0.110 0.000 2.268 214 L HA 0.426 4.776 4.340 0.016 0.000 0.289 214 L C 0.822 177.724 176.870 0.054 0.000 1.064 214 L CA -0.273 54.619 54.840 0.086 0.000 0.824 214 L CB 0.929 43.050 42.059 0.103 0.000 1.202 214 L HN 0.280 nan 8.230 nan 0.000 0.433 215 T N -0.734 113.842 114.554 0.037 0.000 2.913 215 T HA 0.468 4.828 4.350 0.016 0.000 0.287 215 T C 0.466 175.171 174.700 0.008 0.000 1.008 215 T CA -0.775 61.336 62.100 0.018 0.000 1.067 215 T CB 1.602 70.475 68.868 0.009 0.000 0.996 215 T HN 0.621 nan 8.240 nan 0.000 0.513 216 T N -1.043 113.512 114.554 0.002 0.000 2.889 216 T HA 0.657 5.017 4.350 0.016 0.000 0.278 216 T C -2.512 172.182 174.700 -0.010 0.000 0.995 216 T CA -1.865 60.232 62.100 -0.005 0.000 0.966 216 T CB 0.271 69.136 68.868 -0.006 0.000 1.237 216 T HN 0.521 nan 8.240 nan 0.000 0.591 217 P HA 0.132 nan 4.420 nan 0.000 0.271 217 P C -0.775 176.537 177.300 0.020 0.000 1.233 217 P CA -0.004 63.105 63.100 0.014 0.000 0.795 217 P CB 0.390 32.116 31.700 0.044 0.000 0.936 218 D N -0.442 119.985 120.400 0.046 0.000 2.340 218 D HA 0.123 4.772 4.640 0.016 0.000 0.243 218 D C 0.908 177.268 176.300 0.099 0.000 0.988 218 D CA -0.662 53.375 54.000 0.061 0.000 0.959 218 D CB 1.557 42.392 40.800 0.058 0.000 1.226 218 D HN 0.125 nan 8.370 nan 0.000 0.509 219 K N 0.774 121.220 120.400 0.077 0.000 2.293 219 K HA -0.194 4.136 4.320 0.016 0.000 0.204 219 K C 1.571 178.216 176.600 0.074 0.000 1.045 219 K CA 1.546 57.873 56.287 0.067 0.000 0.933 219 K CB 0.261 32.791 32.500 0.050 0.000 0.736 219 K HN 0.274 nan 8.250 nan 0.000 0.463 220 K N -0.360 120.107 120.400 0.111 0.000 2.063 220 K HA 0.039 4.368 4.320 0.016 0.000 0.204 220 K C 0.660 177.279 176.600 0.031 0.000 1.039 220 K CA 0.622 56.949 56.287 0.066 0.000 0.957 220 K CB 0.092 32.645 32.500 0.087 0.000 0.764 220 K HN 0.238 nan 8.250 nan 0.000 0.447 221 H N 1.829 120.912 119.070 0.022 0.000 3.268 221 H HA 0.149 4.714 4.556 0.016 0.000 0.213 221 H C -0.283 175.062 175.328 0.029 0.000 1.858 221 H CA 0.039 56.102 56.048 0.024 0.000 1.386 221 H CB -0.057 29.715 29.762 0.017 0.000 1.734 221 H HN 0.122 nan 8.280 nan 0.000 0.612 222 Q N 1.496 121.360 119.800 0.106 0.000 2.372 222 Q HA 0.290 4.639 4.340 0.016 0.000 0.273 222 Q C -0.352 175.706 176.000 0.097 0.000 1.078 222 Q CA -0.797 55.062 55.803 0.094 0.000 0.806 222 Q CB 2.842 31.630 28.738 0.082 0.000 1.332 222 Q HN 0.453 nan 8.270 nan 0.000 0.435 223 K N 2.278 122.755 120.400 0.127 0.000 2.268 223 K HA 0.226 4.556 4.320 0.016 0.000 0.276 223 K C 0.405 177.147 176.600 0.237 0.000 1.080 223 K CA -0.369 56.032 56.287 0.190 0.000 0.910 223 K CB 1.387 34.041 32.500 0.257 0.000 1.163 223 K HN 0.375 nan 8.250 nan 0.000 0.465 224 E N 2.158 122.440 120.200 0.136 0.000 2.121 224 E HA 0.088 4.447 4.350 0.016 0.000 0.194 224 E C -1.243 175.295 176.600 -0.104 0.000 0.940 224 E CA 0.320 56.764 56.400 0.073 0.000 0.884 224 E CB -0.789 28.936 29.700 0.043 0.000 0.874 224 E HN 0.584 nan 8.360 nan 0.000 0.471 225 P HA 0.087 nan 4.420 nan 0.000 0.291 225 P C -2.530 174.483 177.300 -0.478 0.000 1.287 225 P CA -0.671 62.281 63.100 -0.247 0.000 0.767 225 P CB -1.153 30.467 31.700 -0.134 0.000 1.290 226 P HA -0.034 nan 4.420 nan 0.000 0.256 226 P C -0.376 176.790 177.300 -0.223 0.000 1.173 226 P CA 0.509 63.374 63.100 -0.390 0.000 0.768 226 P CB -0.501 31.029 31.700 -0.284 0.000 0.758 227 F N 3.164 123.217 119.950 0.172 0.000 2.519 227 F HA 0.013 4.549 4.527 0.016 0.000 0.381 227 F C 1.447 177.411 175.800 0.273 0.000 1.076 227 F CA 0.096 58.227 58.000 0.218 0.000 1.095 227 F CB -0.684 38.443 39.000 0.211 0.000 1.046 227 F HN 0.140 nan 8.300 nan 0.000 0.559 228 L N 4.257 125.707 121.223 0.378 0.000 2.451 228 L HA -0.038 4.312 4.340 0.016 0.000 0.272 228 L C -0.343 176.759 176.870 0.386 0.000 1.258 228 L CA -0.066 54.967 54.840 0.323 0.000 1.132 228 L CB -0.358 41.832 42.059 0.218 0.000 1.361 228 L HN 0.660 nan 8.230 nan 0.000 0.438 229 W N 6.221 127.630 121.300 0.182 0.000 2.292 229 W HA 0.395 5.064 4.660 0.015 0.000 0.352 229 W C -0.071 176.492 176.519 0.073 0.000 0.962 229 W CA -1.601 55.790 57.345 0.077 0.000 1.496 229 W CB 0.228 29.670 29.460 -0.030 0.000 1.381 229 W HN 0.403 nan 8.180 nan 0.000 0.363 230 M N 4.962 124.490 119.600 -0.121 0.000 3.908 230 M HA -0.137 4.353 4.480 0.016 0.000 0.158 230 M C 1.280 177.446 176.300 -0.224 0.000 1.511 230 M CA 1.744 56.906 55.300 -0.231 0.000 1.055 230 M CB -1.405 30.938 32.600 -0.427 0.000 1.336 230 M HN 0.860 nan 8.290 nan 0.000 0.324 231 G N -0.672 108.017 108.800 -0.186 0.000 2.189 231 G HA2 -0.301 3.669 3.960 0.016 0.000 0.267 231 G HA3 -0.301 3.669 3.960 0.016 0.000 0.267 231 G C -0.411 174.271 174.900 -0.364 0.000 0.975 231 G CA 0.488 45.419 45.100 -0.282 0.000 0.644 231 G HN 0.786 nan 8.290 nan 0.000 0.537 232 Y N 0.198 120.609 120.300 0.185 0.000 2.477 232 Y HA 0.593 5.152 4.550 0.015 0.000 0.347 232 Y C 0.071 176.151 175.900 0.301 0.000 0.981 232 Y CA -1.449 56.809 58.100 0.262 0.000 1.033 232 Y CB 1.591 40.172 38.460 0.201 0.000 1.245 232 Y HN 0.153 nan 8.280 nan 0.000 0.455 233 E N 3.371 123.881 120.200 0.517 0.000 2.113 233 E HA 0.422 4.781 4.350 0.016 0.000 0.273 233 E C -1.446 175.505 176.600 0.585 0.000 0.924 233 E CA -0.786 55.894 56.400 0.466 0.000 0.764 233 E CB 1.434 31.397 29.700 0.439 0.000 1.104 233 E HN 0.374 nan 8.360 nan 0.000 0.406 234 L N 4.372 125.920 121.223 0.540 0.000 2.261 234 L HA 0.230 4.579 4.340 0.016 0.000 0.289 234 L C 0.215 177.409 176.870 0.540 0.000 1.059 234 L CA 0.047 55.249 54.840 0.603 0.000 0.816 234 L CB 0.103 42.497 42.059 0.559 0.000 1.191 234 L HN 0.476 nan 8.230 nan 0.000 0.431 235 H N 4.111 123.383 119.070 0.337 0.000 2.559 235 H HA 0.308 4.874 4.556 0.017 0.000 0.343 235 H C -1.529 173.986 175.328 0.312 0.000 1.209 235 H CA -1.938 54.240 56.048 0.216 0.000 1.287 235 H CB 1.352 31.200 29.762 0.144 0.000 1.650 235 H HN 0.368 nan 8.280 nan 0.000 0.567 236 P HA -0.141 nan 4.420 nan 0.000 0.218 236 P C 0.729 178.215 177.300 0.310 0.000 1.152 236 P CA 1.316 64.559 63.100 0.238 0.000 0.826 236 P CB 0.308 32.082 31.700 0.122 0.000 0.790 237 D N -0.640 119.928 120.400 0.279 0.000 2.305 237 D HA -0.023 4.627 4.640 0.016 0.000 0.206 237 D C 1.032 177.453 176.300 0.201 0.000 0.974 237 D CA 0.874 54.999 54.000 0.209 0.000 0.871 237 D CB 0.166 41.031 40.800 0.109 0.000 0.947 237 D HN 0.251 nan 8.370 nan 0.000 0.516 238 K N -0.582 119.948 120.400 0.217 0.000 2.872 238 K HA 0.157 4.487 4.320 0.016 0.000 0.291 238 K C -1.734 174.859 176.600 -0.013 0.000 1.000 238 K CA -0.809 55.431 56.287 -0.079 0.000 0.750 238 K CB 0.249 32.640 32.500 -0.181 0.000 1.415 238 K HN 0.177 nan 8.250 nan 0.000 0.361 239 W N 0.858 121.993 121.300 -0.276 0.000 2.915 239 W HA 0.629 5.298 4.660 0.016 0.000 0.337 239 W C -1.041 175.411 176.519 -0.112 0.000 1.102 239 W CA -0.891 56.377 57.345 -0.129 0.000 1.224 239 W CB 0.689 30.065 29.460 -0.140 0.000 1.416 239 W HN 0.684 nan 8.180 nan 0.000 0.503 240 T N -1.011 113.618 114.554 0.124 0.000 2.940 240 T HA 0.605 4.964 4.350 0.016 0.000 0.288 240 T C -0.763 174.152 174.700 0.358 0.000 1.045 240 T CA -0.782 61.358 62.100 0.067 0.000 1.018 240 T CB 2.115 70.948 68.868 -0.059 0.000 1.151 240 T HN 0.308 nan 8.240 nan 0.000 0.529 241 V N 2.744 122.810 119.914 0.253 0.000 2.348 241 V HA 0.251 4.381 4.120 0.016 0.000 0.270 241 V C 0.495 176.727 176.094 0.229 0.000 1.037 241 V CA -0.845 61.632 62.300 0.295 0.000 0.872 241 V CB 0.297 32.244 31.823 0.207 0.000 1.002 241 V HN 0.948 nan 8.190 nan 0.000 0.464 242 Q N 5.552 125.475 119.800 0.206 0.000 2.392 242 Q HA 0.340 4.690 4.340 0.016 0.000 0.262 242 Q C -2.415 173.676 176.000 0.152 0.000 1.003 242 Q CA -1.685 54.217 55.803 0.165 0.000 0.888 242 Q CB -0.548 28.272 28.738 0.137 0.000 1.260 242 Q HN 0.436 nan 8.270 nan 0.000 0.435 243 P HA -0.131 nan 4.420 nan 0.000 0.257 243 P C -1.023 176.328 177.300 0.086 0.000 1.153 243 P CA 0.816 63.977 63.100 0.100 0.000 0.762 243 P CB 0.186 31.928 31.700 0.069 0.000 0.743 244 I N 4.884 125.510 120.570 0.093 0.000 2.442 244 I HA 0.174 4.354 4.170 0.016 0.000 0.279 244 I C -0.146 175.991 176.117 0.032 0.000 1.081 244 I CA -1.159 60.188 61.300 0.078 0.000 1.197 244 I CB 0.472 38.567 38.000 0.157 0.000 1.394 244 I HN 0.001 nan 8.210 nan 0.000 0.488 245 V N 5.665 125.594 119.914 0.026 0.000 2.555 245 V HA 0.360 4.489 4.120 0.016 0.000 0.286 245 V C -0.060 176.054 176.094 0.033 0.000 1.044 245 V CA -0.408 61.904 62.300 0.021 0.000 1.026 245 V CB 1.008 32.842 31.823 0.018 0.000 0.981 245 V HN 0.530 nan 8.190 nan 0.000 0.480 246 L N 7.233 128.480 121.223 0.041 0.000 2.265 246 L HA 0.485 4.834 4.340 0.016 0.000 0.289 246 L C -1.737 175.200 176.870 0.111 0.000 1.033 246 L CA -1.632 53.260 54.840 0.087 0.000 0.814 246 L CB 1.676 43.778 42.059 0.072 0.000 1.203 246 L HN 0.595 nan 8.230 nan 0.000 0.423 247 P HA 0.059 nan 4.420 nan 0.000 0.269 247 P C -0.729 176.625 177.300 0.090 0.000 1.209 247 P CA -0.308 62.826 63.100 0.056 0.000 0.776 247 P CB 1.152 32.833 31.700 -0.032 0.000 0.876 248 E N 2.683 122.887 120.200 0.007 0.000 1.993 248 E HA 0.205 4.564 4.350 0.016 0.000 0.271 248 E C -0.367 176.159 176.600 -0.124 0.000 1.008 248 E CA -0.152 56.263 56.400 0.025 0.000 0.814 248 E CB 0.632 30.346 29.700 0.025 0.000 1.098 248 E HN 0.375 nan 8.360 nan 0.000 0.407 249 K N 2.006 122.228 120.400 -0.297 0.000 2.397 249 K HA 0.250 4.580 4.320 0.016 0.000 0.253 249 K C -0.159 176.203 176.600 -0.397 0.000 0.932 249 K CA -0.594 55.355 56.287 -0.563 0.000 0.795 249 K CB 1.669 33.489 32.500 -1.134 0.000 1.159 249 K HN 0.233 nan 8.250 nan 0.000 0.424 250 D N 1.103 121.388 120.400 -0.191 0.000 2.561 250 D HA -0.005 4.645 4.640 0.016 0.000 0.232 250 D C -0.496 175.781 176.300 -0.039 0.000 1.198 250 D CA -0.083 53.913 54.000 -0.007 0.000 0.826 250 D CB 0.550 41.361 40.800 0.018 0.000 0.992 250 D HN 0.234 nan 8.370 nan 0.000 0.490 251 S N 0.424 115.987 115.700 -0.227 0.000 2.545 251 S HA 0.355 4.834 4.470 0.016 0.000 0.259 251 S C -2.192 172.236 174.600 -0.287 0.000 1.092 251 S CA -0.779 57.340 58.200 -0.135 0.000 1.054 251 S CB 0.157 63.279 63.200 -0.129 0.000 1.146 251 S HN 0.227 nan 8.310 nan 0.000 0.447 252 W N 3.502 124.800 121.300 -0.005 0.000 2.471 252 W HA 0.509 5.180 4.660 0.018 0.000 0.318 252 W C 0.671 177.188 176.519 -0.004 0.000 1.034 252 W CA -0.569 56.773 57.345 -0.005 0.000 1.224 252 W CB 1.666 31.123 29.460 -0.005 0.000 1.335 252 W HN 0.657 nan 8.180 nan 0.000 0.452 253 T N -1.621 113.044 114.554 0.185 0.000 2.902 253 T HA 0.268 4.627 4.350 0.016 0.000 0.280 253 T C 0.950 175.727 174.700 0.129 0.000 0.992 253 T CA -0.725 61.444 62.100 0.115 0.000 1.015 253 T CB 1.383 70.285 68.868 0.057 0.000 1.044 253 T HN 0.211 nan 8.240 nan 0.000 0.520 254 V N 2.198 122.162 119.914 0.084 0.000 2.282 254 V HA -0.267 3.863 4.120 0.016 0.000 0.249 254 V C 2.670 178.807 176.094 0.072 0.000 1.057 254 V CA 2.510 64.850 62.300 0.067 0.000 1.032 254 V CB -1.407 30.443 31.823 0.044 0.000 0.645 254 V HN 0.916 nan 8.190 nan 0.000 0.447 255 N N -0.033 118.706 118.700 0.064 0.000 2.036 255 N HA -0.219 4.531 4.740 0.016 0.000 0.195 255 N C 1.550 177.112 175.510 0.088 0.000 1.037 255 N CA 1.653 54.737 53.050 0.058 0.000 0.855 255 N CB -0.247 38.263 38.487 0.039 0.000 1.033 255 N HN 0.500 nan 8.380 nan 0.000 0.423 256 D N 0.628 121.105 120.400 0.128 0.000 2.149 256 D HA -0.111 4.538 4.640 0.016 0.000 0.198 256 D C 1.906 178.378 176.300 0.287 0.000 0.990 256 D CA 0.865 54.999 54.000 0.224 0.000 0.839 256 D CB -0.194 40.776 40.800 0.283 0.000 0.948 256 D HN 0.389 nan 8.370 nan 0.000 0.460 257 I N 0.573 121.267 120.570 0.206 0.000 2.286 257 I HA -0.221 3.958 4.170 0.016 0.000 0.245 257 I C 2.440 178.585 176.117 0.046 0.000 1.104 257 I CA 0.815 62.166 61.300 0.085 0.000 1.397 257 I CB -0.259 37.760 38.000 0.031 0.000 1.072 257 I HN -0.054 nan 8.210 nan 0.000 0.417 258 Q N 1.121 120.954 119.800 0.054 0.000 2.020 258 Q HA -0.208 4.142 4.340 0.016 0.000 0.202 258 Q C 2.246 178.272 176.000 0.043 0.000 0.982 258 Q CA 1.444 57.270 55.803 0.038 0.000 0.838 258 Q CB -0.170 28.589 28.738 0.035 0.000 0.899 258 Q HN 0.433 nan 8.270 nan 0.000 0.423 259 K N 0.459 120.892 120.400 0.056 0.000 2.074 259 K HA -0.201 4.129 4.320 0.016 0.000 0.209 259 K C 2.116 178.752 176.600 0.060 0.000 1.048 259 K CA 1.122 57.439 56.287 0.051 0.000 0.926 259 K CB -0.276 32.258 32.500 0.056 0.000 0.713 259 K HN 0.067 nan 8.250 nan 0.000 0.444 260 L N 1.032 122.305 121.223 0.083 0.000 1.989 260 L HA -0.182 4.168 4.340 0.016 0.000 0.211 260 L C 2.066 178.955 176.870 0.032 0.000 1.071 260 L CA 1.546 56.428 54.840 0.071 0.000 0.749 260 L CB -0.446 41.645 42.059 0.054 0.000 0.890 260 L HN -0.082 nan 8.230 nan 0.000 0.431 261 V N 0.203 120.127 119.914 0.016 0.000 2.392 261 V HA -0.248 3.881 4.120 0.016 0.000 0.249 261 V C 2.589 178.710 176.094 0.045 0.000 1.059 261 V CA 1.688 63.997 62.300 0.015 0.000 1.051 261 V CB -1.727 30.100 31.823 0.007 0.000 0.658 261 V HN 0.665 nan 8.190 nan 0.000 0.455 262 G N -0.132 108.699 108.800 0.050 0.000 2.511 262 G HA2 -0.273 3.697 3.960 0.016 0.000 0.216 262 G HA3 -0.273 3.697 3.960 0.016 0.000 0.216 262 G C 1.632 176.592 174.900 0.101 0.000 1.218 262 G CA 1.031 46.170 45.100 0.065 0.000 0.788 262 G HN 0.454 nan 8.290 nan 0.000 0.560 263 K N -0.343 120.105 120.400 0.080 0.000 2.044 263 K HA -0.054 4.275 4.320 0.016 0.000 0.210 263 K C 2.501 179.202 176.600 0.168 0.000 1.049 263 K CA 1.026 57.381 56.287 0.114 0.000 0.927 263 K CB -0.338 32.204 32.500 0.071 0.000 0.713 263 K HN 0.131 nan 8.250 nan 0.000 0.443 264 L N 1.705 122.988 121.223 0.099 0.000 2.042 264 L HA -0.216 4.133 4.340 0.016 0.000 0.210 264 L C 2.170 179.101 176.870 0.101 0.000 1.076 264 L CA 1.573 56.457 54.840 0.074 0.000 0.749 264 L CB -1.403 40.668 42.059 0.020 0.000 0.893 264 L HN 0.390 nan 8.230 nan 0.000 0.432 265 N N -0.924 117.845 118.700 0.115 0.000 2.120 265 N HA -0.253 4.496 4.740 0.016 0.000 0.188 265 N C 1.915 177.524 175.510 0.164 0.000 1.024 265 N CA 1.427 54.547 53.050 0.117 0.000 0.852 265 N CB -0.108 38.448 38.487 0.115 0.000 1.003 265 N HN 0.378 nan 8.380 nan 0.000 0.424 266 W N 1.897 123.220 121.300 0.038 0.000 2.363 266 W HA -0.019 4.652 4.660 0.019 0.000 0.296 266 W C 2.379 178.943 176.519 0.075 0.000 1.212 266 W CA 1.946 59.321 57.345 0.049 0.000 1.260 266 W CB -0.482 28.998 29.460 0.033 0.000 1.131 266 W HN 0.096 nan 8.180 nan 0.000 0.530 267 A N -0.513 122.428 122.820 0.201 0.000 2.019 267 A HA -0.170 4.159 4.320 0.016 0.000 0.219 267 A C 1.965 179.585 177.584 0.061 0.000 1.164 267 A CA 1.938 54.059 52.037 0.140 0.000 0.644 267 A CB -1.061 18.035 19.000 0.161 0.000 0.805 267 A HN 0.224 nan 8.150 nan 0.000 0.449 268 S N 0.021 115.730 115.700 0.015 0.000 2.442 268 S HA -0.158 4.321 4.470 0.016 0.000 0.236 268 S C 1.921 176.469 174.600 -0.087 0.000 1.007 268 S CA 1.201 59.393 58.200 -0.013 0.000 0.965 268 S CB -0.210 62.989 63.200 -0.001 0.000 0.773 268 S HN 0.624 nan 8.310 nan 0.000 0.504 269 Q N 0.488 120.184 119.800 -0.173 0.000 2.123 269 Q HA 0.102 4.452 4.340 0.016 0.000 0.199 269 Q C 2.036 177.879 176.000 -0.261 0.000 0.966 269 Q CA 1.024 56.678 55.803 -0.249 0.000 0.845 269 Q CB -0.214 28.319 28.738 -0.342 0.000 0.907 269 Q HN 0.585 nan 8.270 nan 0.000 0.439 270 I N -1.664 118.753 120.570 -0.254 0.000 2.726 270 I HA -0.072 4.108 4.170 0.016 0.000 0.243 270 I C 0.198 176.140 176.117 -0.292 0.000 1.082 270 I CA 0.019 61.140 61.300 -0.298 0.000 1.447 270 I CB -0.173 37.593 38.000 -0.390 0.000 1.250 270 I HN -0.081 nan 8.210 nan 0.000 0.453 271 Y N 3.045 123.270 120.300 -0.125 0.000 2.496 271 Y HA 0.182 4.741 4.550 0.015 0.000 0.334 271 Y C -2.200 173.644 175.900 -0.093 0.000 1.080 271 Y CA -2.245 55.799 58.100 -0.093 0.000 1.355 271 Y CB -0.533 37.890 38.460 -0.061 0.000 1.193 271 Y HN -0.036 nan 8.280 nan 0.000 0.523 272 P HA 0.229 nan 4.420 nan 0.000 0.282 272 P C 0.678 177.987 177.300 0.014 0.000 1.262 272 P CA 0.504 63.599 63.100 -0.008 0.000 0.773 272 P CB 1.153 32.828 31.700 -0.042 0.000 0.879 273 G N 3.180 111.978 108.800 -0.004 0.000 2.213 273 G HA2 -0.191 3.779 3.960 0.016 0.000 0.226 273 G HA3 -0.191 3.779 3.960 0.016 0.000 0.226 273 G C 0.215 175.109 174.900 -0.010 0.000 0.992 273 G CA -0.611 44.483 45.100 -0.009 0.000 0.632 273 G HN 0.446 nan 8.290 nan 0.000 0.511 274 I N 1.546 122.117 120.570 0.002 0.000 2.752 274 I HA 0.206 4.385 4.170 0.016 0.000 0.289 274 I C 0.668 176.776 176.117 -0.016 0.000 1.197 274 I CA 1.085 62.380 61.300 -0.010 0.000 1.432 274 I CB 0.425 38.430 38.000 0.007 0.000 1.359 274 I HN 0.179 nan 8.210 nan 0.000 0.571 275 K N 4.821 125.205 120.400 -0.027 0.000 2.464 275 K HA 0.483 4.813 4.320 0.016 0.000 0.253 275 K C 0.160 176.739 176.600 -0.035 0.000 0.933 275 K CA -0.532 55.738 56.287 -0.028 0.000 0.801 275 K CB 2.855 35.335 32.500 -0.032 0.000 1.271 275 K HN 0.416 nan 8.250 nan 0.000 0.430 276 V N -0.716 119.180 119.914 -0.031 0.000 3.398 276 V HA 0.183 4.312 4.120 0.016 0.000 0.298 276 V C 1.644 177.714 176.094 -0.040 0.000 1.496 276 V CA -0.108 62.169 62.300 -0.039 0.000 1.044 276 V CB 0.234 32.041 31.823 -0.026 0.000 0.880 276 V HN 0.786 nan 8.190 nan 0.000 0.443 277 R N 0.720 121.200 120.500 -0.034 0.000 2.136 277 R HA -0.225 4.125 4.340 0.016 0.000 0.242 277 R C 2.271 178.547 176.300 -0.040 0.000 1.131 277 R CA 2.756 58.837 56.100 -0.032 0.000 0.937 277 R CB -0.164 30.118 30.300 -0.029 0.000 0.863 277 R HN 0.549 nan 8.270 nan 0.000 0.435 278 Q N 0.039 119.809 119.800 -0.050 0.000 2.224 278 Q HA -0.033 4.317 4.340 0.016 0.000 0.203 278 Q C 0.945 176.900 176.000 -0.076 0.000 0.970 278 Q CA 0.558 56.326 55.803 -0.058 0.000 0.865 278 Q CB -0.114 28.587 28.738 -0.063 0.000 0.922 278 Q HN 0.302 nan 8.270 nan 0.000 0.445 282 L N 1.687 122.890 121.223 -0.033 0.000 2.291 282 L HA 0.021 4.370 4.340 0.016 0.000 0.214 282 L C 1.539 178.404 176.870 -0.009 0.000 1.120 282 L CA 1.126 55.951 54.840 -0.026 0.000 0.799 282 L CB -0.301 41.732 42.059 -0.043 0.000 0.925 282 L HN 0.223 nan 8.230 nan 0.000 0.446 283 L N -0.740 120.478 121.223 -0.008 0.000 2.465 283 L HA -0.032 4.317 4.340 0.016 0.000 0.224 283 L C 1.105 177.978 176.870 0.004 0.000 1.145 283 L CA 0.605 55.447 54.840 0.002 0.000 0.834 283 L CB -0.948 41.113 42.059 0.003 0.000 0.944 283 L HN 0.158 nan 8.230 nan 0.000 0.451 284 R N 0.303 120.803 120.500 0.001 0.000 2.486 284 R HA 0.204 4.554 4.340 0.016 0.000 0.303 284 R C 1.261 177.565 176.300 0.006 0.000 0.958 284 R CA 0.707 56.809 56.100 0.002 0.000 1.077 284 R CB -0.416 29.884 30.300 -0.001 0.000 0.921 284 R HN 0.345 nan 8.270 nan 0.000 0.406 285 G N 2.655 111.459 108.800 0.007 0.000 2.258 285 G HA2 -0.335 3.635 3.960 0.016 0.000 0.274 285 G HA3 -0.335 3.635 3.960 0.016 0.000 0.274 285 G C 0.266 175.172 174.900 0.011 0.000 1.021 285 G CA 0.628 45.733 45.100 0.008 0.000 0.798 285 G HN 0.733 nan 8.290 nan 0.000 0.507 286 T N -1.793 112.768 114.554 0.012 0.000 2.916 286 T HA 0.481 4.841 4.350 0.016 0.000 0.303 286 T C 1.229 175.938 174.700 0.015 0.000 1.025 286 T CA 0.347 62.456 62.100 0.015 0.000 1.142 286 T CB 1.547 70.426 68.868 0.018 0.000 0.947 286 T HN 0.725 nan 8.240 nan 0.000 0.544 287 K N 0.747 121.156 120.400 0.015 0.000 2.358 287 K HA 0.596 4.926 4.320 0.016 0.000 0.197 287 K C 0.203 176.812 176.600 0.015 0.000 1.025 287 K CA -0.542 55.754 56.287 0.014 0.000 1.104 287 K CB 0.475 32.982 32.500 0.013 0.000 0.855 287 K HN 0.770 nan 8.250 nan 0.000 0.531 288 A N 0.596 123.426 122.820 0.017 0.000 2.586 288 A HA 0.248 4.578 4.320 0.016 0.000 0.296 288 A C 0.053 177.650 177.584 0.020 0.000 1.040 288 A CA -0.798 51.249 52.037 0.017 0.000 0.701 288 A CB 0.454 19.463 19.000 0.015 0.000 1.277 288 A HN -0.010 nan 8.150 nan 0.000 0.413 289 L N 1.115 122.349 121.223 0.019 0.000 2.079 289 L HA -0.105 4.245 4.340 0.016 0.000 0.210 289 L C 2.579 179.464 176.870 0.025 0.000 1.081 289 L CA 2.911 57.765 54.840 0.022 0.000 0.752 289 L CB -1.733 40.337 42.059 0.018 0.000 0.896 289 L HN 1.053 nan 8.230 nan 0.000 0.433 290 T N -3.277 111.289 114.554 0.020 0.000 3.194 290 T HA 0.003 4.363 4.350 0.016 0.000 0.251 290 T C 0.709 175.423 174.700 0.022 0.000 1.132 290 T CA -0.258 61.852 62.100 0.018 0.000 1.028 290 T CB -0.204 68.670 68.868 0.010 0.000 0.976 290 T HN 0.292 nan 8.240 nan 0.000 0.535 291 E N 1.385 121.601 120.200 0.028 0.000 2.338 291 E HA 0.292 4.651 4.350 0.016 0.000 0.272 291 E C -0.962 175.665 176.600 0.044 0.000 1.029 291 E CA -0.514 55.904 56.400 0.030 0.000 0.872 291 E CB 0.900 30.616 29.700 0.028 0.000 1.015 291 E HN 0.099 nan 8.360 nan 0.000 0.417 292 V N 6.474 126.415 119.914 0.045 0.000 2.348 292 V HA 0.203 4.332 4.120 0.016 0.000 0.270 292 V C -0.174 175.961 176.094 0.069 0.000 1.037 292 V CA -0.461 61.878 62.300 0.065 0.000 0.872 292 V CB 0.529 32.382 31.823 0.050 0.000 1.002 292 V HN 0.533 nan 8.190 nan 0.000 0.464 293 I N 8.680 129.304 120.570 0.090 0.000 2.321 293 I HA 0.415 4.595 4.170 0.016 0.000 0.291 293 I C -1.915 174.253 176.117 0.085 0.000 0.998 293 I CA -2.233 59.107 61.300 0.068 0.000 1.227 293 I CB 1.705 39.732 38.000 0.045 0.000 1.368 293 I HN 0.438 nan 8.210 nan 0.000 0.466 294 P HA 0.156 nan 4.420 nan 0.000 0.271 294 P C -0.714 176.603 177.300 0.029 0.000 1.220 294 P CA -0.282 62.858 63.100 0.068 0.000 0.768 294 P CB 0.589 32.318 31.700 0.047 0.000 0.848 295 L N 3.247 124.481 121.223 0.019 0.000 2.410 295 L HA 0.133 4.483 4.340 0.016 0.000 0.273 295 L C 1.634 178.483 176.870 -0.035 0.000 1.144 295 L CA -0.260 54.545 54.840 -0.059 0.000 0.863 295 L CB -0.128 41.852 42.059 -0.132 0.000 1.140 295 L HN 0.463 nan 8.230 nan 0.000 0.463 296 T N -1.630 112.897 114.554 -0.044 0.000 2.802 296 T HA -0.000 4.359 4.350 0.016 0.000 0.305 296 T C 1.047 175.726 174.700 -0.035 0.000 1.053 296 T CA -0.485 61.597 62.100 -0.030 0.000 1.058 296 T CB 1.407 70.257 68.868 -0.031 0.000 0.988 296 T HN 0.758 nan 8.240 nan 0.000 0.539 297 E N 0.563 120.749 120.200 -0.023 0.000 2.070 297 E HA -0.275 4.085 4.350 0.016 0.000 0.197 297 E C 1.803 178.383 176.600 -0.033 0.000 1.004 297 E CA 1.841 58.227 56.400 -0.022 0.000 0.805 297 E CB -0.168 29.523 29.700 -0.015 0.000 0.744 297 E HN 0.818 nan 8.360 nan 0.000 0.451 298 E N 0.189 120.368 120.200 -0.036 0.000 2.160 298 E HA -0.174 4.185 4.350 0.016 0.000 0.195 298 E C 1.777 178.342 176.600 -0.059 0.000 0.991 298 E CA 1.308 57.683 56.400 -0.041 0.000 0.810 298 E CB -0.196 29.482 29.700 -0.037 0.000 0.742 298 E HN 0.420 nan 8.360 nan 0.000 0.466 299 A N 0.622 123.398 122.820 -0.074 0.000 1.897 299 A HA -0.158 4.171 4.320 0.016 0.000 0.215 299 A C 2.102 179.611 177.584 -0.126 0.000 1.181 299 A CA 1.431 53.400 52.037 -0.113 0.000 0.620 299 A CB -0.357 18.558 19.000 -0.141 0.000 0.821 299 A HN 0.146 nan 8.150 nan 0.000 0.443 300 E N -0.493 119.649 120.200 -0.096 0.000 2.204 300 E HA -0.151 4.209 4.350 0.016 0.000 0.195 300 E C 1.714 178.280 176.600 -0.057 0.000 0.990 300 E CA 0.982 57.337 56.400 -0.074 0.000 0.821 300 E CB -0.239 29.441 29.700 -0.034 0.000 0.750 300 E HN 0.471 nan 8.360 nan 0.000 0.477 301 L N 1.088 122.280 121.223 -0.052 0.000 2.007 301 L HA -0.092 4.257 4.340 0.016 0.000 0.205 301 L C 2.113 178.953 176.870 -0.050 0.000 1.073 301 L CA 2.377 57.192 54.840 -0.042 0.000 0.744 301 L CB -0.861 41.177 42.059 -0.035 0.000 0.898 301 L HN 0.302 nan 8.230 nan 0.000 0.435 302 E N -0.621 119.542 120.200 -0.061 0.000 2.153 302 E HA -0.271 4.089 4.350 0.016 0.000 0.194 302 E C 2.167 178.722 176.600 -0.075 0.000 0.988 302 E CA 1.503 57.865 56.400 -0.063 0.000 0.811 302 E CB -0.802 28.859 29.700 -0.065 0.000 0.746 302 E HN 0.417 nan 8.360 nan 0.000 0.466 303 L N 1.408 122.573 121.223 -0.097 0.000 2.046 303 L HA -0.088 4.262 4.340 0.016 0.000 0.208 303 L C 2.463 179.295 176.870 -0.063 0.000 1.077 303 L CA 2.110 56.886 54.840 -0.108 0.000 0.747 303 L CB -0.715 41.247 42.059 -0.162 0.000 0.896 303 L HN 0.256 nan 8.230 nan 0.000 0.432 304 A N -0.916 121.875 122.820 -0.048 0.000 1.898 304 A HA -0.209 4.120 4.320 0.016 0.000 0.216 304 A C 2.170 179.734 177.584 -0.034 0.000 1.181 304 A CA 1.744 53.763 52.037 -0.029 0.000 0.620 304 A CB -0.578 18.410 19.000 -0.021 0.000 0.819 304 A HN 0.597 nan 8.150 nan 0.000 0.442 305 E N -0.070 120.106 120.200 -0.041 0.000 2.072 305 E HA -0.161 4.198 4.350 0.016 0.000 0.191 305 E C 1.763 178.331 176.600 -0.052 0.000 0.985 305 E CA 1.036 57.411 56.400 -0.041 0.000 0.801 305 E CB -0.187 29.489 29.700 -0.039 0.000 0.750 305 E HN 0.525 nan 8.360 nan 0.000 0.452 306 N N 0.893 119.556 118.700 -0.062 0.000 2.120 306 N HA -0.159 4.591 4.740 0.016 0.000 0.188 306 N C 1.706 177.156 175.510 -0.100 0.000 1.024 306 N CA 0.841 53.841 53.050 -0.083 0.000 0.852 306 N CB -0.254 38.186 38.487 -0.079 0.000 1.003 306 N HN 0.093 nan 8.380 nan 0.000 0.424 307 R N 0.923 121.381 120.500 -0.069 0.000 2.091 307 R HA -0.090 4.259 4.340 0.016 0.000 0.238 307 R C 1.585 177.846 176.300 -0.066 0.000 1.136 307 R CA 1.141 57.206 56.100 -0.058 0.000 0.959 307 R CB 0.151 30.436 30.300 -0.024 0.000 0.856 307 R HN 0.202 nan 8.270 nan 0.000 0.437 308 E N 0.326 120.493 120.200 -0.055 0.000 2.072 308 E HA -0.144 4.215 4.350 0.016 0.000 0.190 308 E C 2.050 178.617 176.600 -0.055 0.000 0.982 308 E CA 1.014 57.388 56.400 -0.043 0.000 0.803 308 E CB -0.130 29.552 29.700 -0.030 0.000 0.755 308 E HN 0.424 nan 8.360 nan 0.000 0.453 309 I N 1.051 121.575 120.570 -0.075 0.000 2.226 309 I HA -0.253 3.926 4.170 0.016 0.000 0.245 309 I C 2.369 178.367 176.117 -0.197 0.000 1.100 309 I CA 0.884 62.142 61.300 -0.071 0.000 1.374 309 I CB -0.299 37.664 38.000 -0.062 0.000 1.057 309 I HN 0.035 nan 8.210 nan 0.000 0.413 310 L N 0.515 121.508 121.223 -0.382 0.000 2.362 310 L HA -0.135 4.214 4.340 0.016 0.000 0.219 310 L C 1.305 178.019 176.870 -0.260 0.000 1.134 310 L CA 1.075 55.507 54.840 -0.680 0.000 0.807 310 L CB -0.425 41.355 42.059 -0.466 0.000 0.927 310 L HN 0.189 nan 8.230 nan 0.000 0.447 311 K N 0.799 121.143 120.400 -0.094 0.000 3.041 311 K HA 0.115 4.445 4.320 0.016 0.000 0.243 311 K C 0.054 176.689 176.600 0.058 0.000 1.167 311 K CA -0.035 56.253 56.287 0.001 0.000 1.235 311 K CB 0.110 32.605 32.500 -0.008 0.000 1.205 311 K HN 0.174 nan 8.250 nan 0.000 0.448 312 E N 1.956 122.247 120.200 0.151 0.000 2.212 312 E HA 0.237 4.597 4.350 0.016 0.000 0.268 312 E C -2.453 174.258 176.600 0.184 0.000 0.902 312 E CA -2.388 54.110 56.400 0.164 0.000 0.779 312 E CB 1.619 31.433 29.700 0.190 0.000 1.172 312 E HN -0.067 nan 8.360 nan 0.000 0.409 313 P HA 0.077 nan 4.420 nan 0.000 0.244 313 P C -0.081 177.243 177.300 0.040 0.000 1.769 313 P CA -0.214 62.923 63.100 0.062 0.000 1.102 313 P CB -0.238 31.481 31.700 0.032 0.000 1.937 314 V N 1.840 121.709 119.914 -0.075 0.000 2.530 314 V HA 0.443 4.573 4.120 0.016 0.000 0.282 314 V C 0.201 176.153 176.094 -0.237 0.000 1.048 314 V CA -0.235 61.909 62.300 -0.261 0.000 0.997 314 V CB 0.389 31.888 31.823 -0.539 0.000 0.987 314 V HN 0.601 nan 8.190 nan 0.000 0.477 315 H N 2.853 121.675 119.070 -0.414 0.000 2.894 315 H HA 0.765 5.331 4.556 0.017 0.000 0.367 315 H C -0.237 174.583 175.328 -0.847 0.000 1.144 315 H CA -0.338 55.361 56.048 -0.583 0.000 1.180 315 H CB 1.867 31.367 29.762 -0.437 0.000 1.758 315 H HN 0.896 nan 8.280 nan 0.000 0.541 316 G N 0.933 108.776 108.800 -1.596 0.000 2.509 316 G HA2 0.523 4.492 3.960 0.016 0.000 0.328 316 G HA3 0.523 4.492 3.960 0.016 0.000 0.328 316 G C -0.727 173.431 174.900 -1.237 0.000 1.194 316 G CA -0.619 43.397 45.100 -1.806 0.000 0.967 316 G HN 0.490 nan 8.290 nan 0.000 0.488 317 V N -0.740 118.932 119.914 -0.402 0.000 3.166 317 V HA 0.512 4.641 4.120 0.016 0.000 0.317 317 V C -0.855 175.330 176.094 0.152 0.000 1.136 317 V CA -0.845 61.382 62.300 -0.120 0.000 1.035 317 V CB 1.603 33.429 31.823 0.005 0.000 1.110 317 V HN 0.611 nan 8.190 nan 0.000 0.450 318 Y N -0.525 119.989 120.300 0.356 0.000 2.458 318 Y HA 0.476 5.036 4.550 0.017 0.000 0.322 318 Y C -0.243 175.851 175.900 0.323 0.000 1.259 318 Y CA -0.678 57.632 58.100 0.349 0.000 1.302 318 Y CB 0.551 39.160 38.460 0.249 0.000 1.314 318 Y HN 0.550 nan 8.280 nan 0.000 0.509 319 Y N 1.777 122.314 120.300 0.395 0.000 2.359 319 Y HA 0.229 4.788 4.550 0.015 0.000 0.334 319 Y C -0.577 175.417 175.900 0.157 0.000 1.058 319 Y CA -1.071 57.184 58.100 0.259 0.000 1.244 319 Y CB 0.476 39.159 38.460 0.372 0.000 1.187 319 Y HN 0.514 nan 8.280 nan 0.000 0.510 320 D N 8.319 128.377 120.400 -0.570 0.000 2.461 320 D HA 0.346 4.996 4.640 0.016 0.000 0.240 320 D C -2.192 173.598 176.300 -0.850 0.000 1.094 320 D CA -2.573 51.124 54.000 -0.505 0.000 0.868 320 D CB 1.845 42.507 40.800 -0.229 0.000 1.062 320 D HN 0.276 nan 8.370 nan 0.000 0.530 321 P HA -0.162 nan 4.420 nan 0.000 0.217 321 P C 1.071 178.226 177.300 -0.242 0.000 1.148 321 P CA 1.121 63.948 63.100 -0.455 0.000 0.828 321 P CB 0.182 31.792 31.700 -0.150 0.000 0.783 322 S N -2.518 113.059 115.700 -0.205 0.000 2.555 322 S HA 0.022 4.502 4.470 0.016 0.000 0.230 322 S C 0.745 175.268 174.600 -0.130 0.000 0.978 322 S CA 0.482 58.606 58.200 -0.127 0.000 0.934 322 S CB -0.550 62.592 63.200 -0.096 0.000 0.766 322 S HN 0.129 nan 8.310 nan 0.000 0.533 323 K N 1.456 121.745 120.400 -0.185 0.000 2.203 323 K HA 0.374 4.703 4.320 0.016 0.000 0.251 323 K C -1.061 175.452 176.600 -0.145 0.000 0.944 323 K CA -0.885 55.309 56.287 -0.155 0.000 0.829 323 K CB 0.821 33.228 32.500 -0.154 0.000 1.125 323 K HN 0.078 nan 8.250 nan 0.000 0.430 324 D N 1.582 121.898 120.400 -0.139 0.000 2.400 324 D HA 0.038 4.687 4.640 0.016 0.000 0.238 324 D C -0.237 175.926 176.300 -0.228 0.000 1.157 324 D CA 0.339 54.241 54.000 -0.164 0.000 0.889 324 D CB 0.693 41.386 40.800 -0.178 0.000 1.199 324 D HN 0.196 nan 8.370 nan 0.000 0.436 325 L N 2.514 123.570 121.223 -0.279 0.000 2.280 325 L HA 0.425 4.774 4.340 0.016 0.000 0.287 325 L C -0.333 176.233 176.870 -0.506 0.000 1.023 325 L CA -0.493 54.085 54.840 -0.436 0.000 0.819 325 L CB 0.702 42.469 42.059 -0.487 0.000 1.212 325 L HN 0.157 nan 8.230 nan 0.000 0.420 326 I N 3.301 123.477 120.570 -0.657 0.000 2.509 326 I HA 0.661 4.840 4.170 0.016 0.000 0.293 326 I C -0.262 175.430 176.117 -0.709 0.000 1.020 326 I CA -0.600 60.258 61.300 -0.737 0.000 1.088 326 I CB 2.159 39.584 38.000 -0.959 0.000 1.267 326 I HN 0.560 nan 8.210 nan 0.000 0.430 327 A N 4.800 127.305 122.820 -0.524 0.000 2.359 327 A HA 0.630 4.959 4.320 0.016 0.000 0.303 327 A C -0.934 176.628 177.584 -0.036 0.000 1.066 327 A CA -0.489 51.390 52.037 -0.264 0.000 0.730 327 A CB 1.468 20.226 19.000 -0.404 0.000 1.211 327 A HN 0.774 nan 8.150 nan 0.000 0.439 328 E N 2.407 122.702 120.200 0.158 0.000 2.195 328 E HA 0.705 5.065 4.350 0.016 0.000 0.271 328 E C -1.252 175.473 176.600 0.207 0.000 0.923 328 E CA -0.511 56.001 56.400 0.187 0.000 0.790 328 E CB 1.209 31.034 29.700 0.209 0.000 1.155 328 E HN 0.638 nan 8.360 nan 0.000 0.402 329 I N 2.645 123.331 120.570 0.193 0.000 2.646 329 I HA 0.324 4.503 4.170 0.016 0.000 0.299 329 I C -0.829 175.413 176.117 0.208 0.000 1.036 329 I CA -0.969 60.464 61.300 0.222 0.000 1.074 329 I CB 2.064 40.180 38.000 0.194 0.000 1.258 329 I HN 0.447 nan 8.210 nan 0.000 0.430 330 Q N 3.492 123.428 119.800 0.227 0.000 2.372 330 Q HA 0.367 4.717 4.340 0.016 0.000 0.273 330 Q C -0.855 175.230 176.000 0.143 0.000 1.078 330 Q CA -0.829 55.066 55.803 0.153 0.000 0.806 330 Q CB 2.582 31.358 28.738 0.064 0.000 1.332 330 Q HN 0.331 nan 8.270 nan 0.000 0.435 331 K N 1.984 122.370 120.400 -0.024 0.000 2.231 331 K HA 0.102 4.432 4.320 0.016 0.000 0.275 331 K C -0.561 175.842 176.600 -0.329 0.000 1.105 331 K CA -0.075 55.933 56.287 -0.465 0.000 0.931 331 K CB 0.598 32.706 32.500 -0.653 0.000 1.296 331 K HN 0.602 nan 8.250 nan 0.000 0.446 332 Q N 3.848 123.473 119.800 -0.292 0.000 3.027 332 Q HA 0.143 4.493 4.340 0.016 0.000 0.260 332 Q C -0.293 175.579 176.000 -0.214 0.000 1.379 332 Q CA 0.257 55.951 55.803 -0.183 0.000 1.038 332 Q CB -0.041 28.631 28.738 -0.110 0.000 1.578 332 Q HN 0.975 nan 8.270 nan 0.000 0.571 333 G N 1.777 110.445 108.800 -0.220 0.000 2.746 333 G HA2 -0.277 3.692 3.960 0.016 0.000 0.685 333 G HA3 -0.277 3.692 3.960 0.016 0.000 0.685 333 G C -0.793 173.953 174.900 -0.257 0.000 1.350 333 G CA -0.488 44.504 45.100 -0.179 0.000 0.837 333 G HN 0.626 nan 8.290 nan 0.000 0.564 334 Q N 0.637 120.339 119.800 -0.163 0.000 2.255 334 Q HA 0.395 4.744 4.340 0.016 0.000 0.280 334 Q C 1.652 177.566 176.000 -0.144 0.000 1.068 334 Q CA 1.596 57.311 55.803 -0.146 0.000 0.911 334 Q CB -0.180 28.505 28.738 -0.087 0.000 1.157 334 Q HN 2.569 nan 8.270 nan 0.000 0.380 335 G N 3.114 111.824 108.800 -0.151 0.000 2.363 335 G HA2 -0.315 3.654 3.960 0.016 0.000 0.238 335 G HA3 -0.315 3.654 3.960 0.016 0.000 0.238 335 G C -0.112 174.749 174.900 -0.065 0.000 1.062 335 G CA 0.310 45.414 45.100 0.007 0.000 0.629 335 G HN 0.631 nan 8.290 nan 0.000 0.514 336 Q N -0.489 119.139 119.800 -0.285 0.000 2.243 336 Q HA 0.557 4.906 4.340 0.016 0.000 0.252 336 Q C -0.975 174.734 176.000 -0.486 0.000 0.909 336 Q CA -0.334 55.355 55.803 -0.190 0.000 0.922 336 Q CB 0.938 29.610 28.738 -0.111 0.000 1.215 336 Q HN 0.455 nan 8.270 nan 0.000 0.427 337 W N 0.819 122.165 121.300 0.078 0.000 2.998 337 W HA 0.368 5.039 4.660 0.018 0.000 0.335 337 W C -0.549 175.992 176.519 0.038 0.000 1.110 337 W CA -0.668 56.719 57.345 0.070 0.000 1.230 337 W CB 1.749 31.279 29.460 0.117 0.000 1.405 337 W HN 0.458 nan 8.180 nan 0.000 0.493 338 T N 0.089 114.773 114.554 0.216 0.000 2.855 338 T HA 0.799 5.159 4.350 0.016 0.000 0.281 338 T C -1.124 173.668 174.700 0.153 0.000 1.007 338 T CA -0.687 61.459 62.100 0.076 0.000 1.009 338 T CB 1.549 70.409 68.868 -0.012 0.000 0.983 338 T HN 0.447 nan 8.240 nan 0.000 0.455 339 Y N -0.088 120.184 120.300 -0.047 0.000 2.597 339 Y HA 0.734 5.292 4.550 0.014 0.000 0.340 339 Y C -1.386 174.504 175.900 -0.016 0.000 1.097 339 Y CA -1.333 56.760 58.100 -0.013 0.000 1.037 339 Y CB 1.799 40.245 38.460 -0.023 0.000 1.305 339 Y HN 0.751 nan 8.280 nan 0.000 0.463 340 Q N 3.462 123.332 119.800 0.118 0.000 2.268 340 Q HA 0.490 4.839 4.340 0.016 0.000 0.266 340 Q C -1.792 174.359 176.000 0.252 0.000 1.006 340 Q CA -0.675 55.171 55.803 0.071 0.000 0.824 340 Q CB 2.435 31.169 28.738 -0.006 0.000 1.306 340 Q HN 0.940 nan 8.270 nan 0.000 0.424 341 I N 4.094 124.796 120.570 0.220 0.000 2.312 341 I HA 0.471 4.650 4.170 0.016 0.000 0.290 341 I C -0.773 175.382 176.117 0.063 0.000 1.008 341 I CA -0.967 60.376 61.300 0.071 0.000 1.226 341 I CB 0.332 38.361 38.000 0.048 0.000 1.371 341 I HN 0.623 nan 8.210 nan 0.000 0.468 342 Y N 3.403 123.606 120.300 -0.162 0.000 2.638 342 Y HA 0.541 5.100 4.550 0.015 0.000 0.339 342 Y C 0.128 175.919 175.900 -0.182 0.000 1.084 342 Y CA -1.064 56.947 58.100 -0.148 0.000 1.068 342 Y CB 0.994 39.375 38.460 -0.132 0.000 1.294 342 Y HN 0.432 nan 8.280 nan 0.000 0.480 343 Q N 0.415 120.170 119.800 -0.075 0.000 2.499 343 Q HA 0.144 4.494 4.340 0.016 0.000 0.213 343 Q C -0.713 175.261 176.000 -0.042 0.000 0.929 343 Q CA 0.487 56.201 55.803 -0.148 0.000 0.904 343 Q CB 0.784 29.464 28.738 -0.097 0.000 1.052 343 Q HN 0.829 nan 8.270 nan 0.000 0.589 344 E N 1.862 122.098 120.200 0.059 0.000 2.171 344 E HA 0.422 4.782 4.350 0.016 0.000 0.271 344 E C -2.712 173.918 176.600 0.049 0.000 0.916 344 E CA -2.601 53.822 56.400 0.038 0.000 0.774 344 E CB 1.304 31.001 29.700 -0.005 0.000 1.128 344 E HN -0.203 nan 8.360 nan 0.000 0.403 345 P HA -0.187 nan 4.420 nan 0.000 0.262 345 P C -0.543 176.385 177.300 -0.619 0.000 1.151 345 P CA 0.697 63.425 63.100 -0.621 0.000 0.757 345 P CB -0.104 31.125 31.700 -0.785 0.000 0.754 346 F N 0.208 119.925 119.950 -0.388 0.000 2.732 346 F HA -0.269 4.265 4.527 0.011 0.000 0.443 346 F C 0.821 176.475 175.800 -0.243 0.000 0.572 346 F CA 1.127 58.944 58.000 -0.305 0.000 1.050 346 F CB -2.058 36.821 39.000 -0.201 0.000 1.665 346 F HN 0.316 nan 8.300 nan 0.000 0.278 347 K N 1.873 122.241 120.400 -0.054 0.000 2.231 347 K HA 0.261 4.591 4.320 0.016 0.000 0.255 347 K C 0.001 176.588 176.600 -0.022 0.000 1.108 347 K CA -0.219 56.042 56.287 -0.044 0.000 0.997 347 K CB 0.150 32.655 32.500 0.008 0.000 1.549 347 K HN 0.068 nan 8.250 nan 0.000 0.419 348 N N 2.480 121.123 118.700 -0.096 0.000 2.530 348 N HA 0.087 4.837 4.740 0.016 0.000 0.273 348 N C 0.747 176.284 175.510 0.044 0.000 1.173 348 N CA -0.017 53.027 53.050 -0.011 0.000 0.967 348 N CB 1.059 39.493 38.487 -0.089 0.000 1.109 348 N HN 0.344 nan 8.380 nan 0.000 0.453 349 L N 0.303 121.645 121.223 0.198 0.000 2.354 349 L HA 0.234 4.583 4.340 0.016 0.000 0.212 349 L C 0.909 178.120 176.870 0.569 0.000 1.091 349 L CA 0.618 55.703 54.840 0.407 0.000 0.828 349 L CB 0.102 42.413 42.059 0.420 0.000 0.973 349 L HN 0.501 nan 8.230 nan 0.000 0.461 350 K N -0.332 120.289 120.400 0.368 0.000 2.625 350 K HA 0.357 4.687 4.320 0.016 0.000 0.284 350 K C -1.415 175.237 176.600 0.087 0.000 0.984 350 K CA -0.351 56.123 56.287 0.311 0.000 0.865 350 K CB 2.004 34.653 32.500 0.249 0.000 1.468 350 K HN -0.040 nan 8.250 nan 0.000 0.407 351 T N -1.150 113.359 114.554 -0.075 0.000 2.841 351 T HA 0.927 5.286 4.350 0.016 0.000 0.296 351 T C -0.129 174.214 174.700 -0.595 0.000 1.166 351 T CA -0.343 61.542 62.100 -0.359 0.000 1.007 351 T CB 2.015 70.716 68.868 -0.279 0.000 1.253 351 T HN 0.866 nan 8.240 nan 0.000 0.511 352 G N 0.086 108.297 108.800 -0.981 0.000 2.328 352 G HA2 0.576 4.545 3.960 0.016 0.000 0.295 352 G HA3 0.576 4.545 3.960 0.016 0.000 0.295 352 G C -2.206 172.248 174.900 -0.743 0.000 1.413 352 G CA -0.766 43.846 45.100 -0.813 0.000 0.817 352 G HN 1.034 nan 8.290 nan 0.000 0.546 353 K N -0.806 119.385 120.400 -0.348 0.000 2.542 353 K HA 0.637 4.967 4.320 0.016 0.000 0.259 353 K C -2.024 174.541 176.600 -0.059 0.000 0.932 353 K CA -1.036 55.147 56.287 -0.174 0.000 0.820 353 K CB 2.006 34.458 32.500 -0.081 0.000 1.345 353 K HN 0.397 nan 8.250 nan 0.000 0.432 354 Y N 1.311 121.760 120.300 0.248 0.000 2.328 354 Y HA 0.464 5.023 4.550 0.015 0.000 0.337 354 Y C 0.815 176.816 175.900 0.168 0.000 1.008 354 Y CA -0.567 57.653 58.100 0.199 0.000 1.129 354 Y CB 1.618 40.198 38.460 0.200 0.000 1.185 354 Y HN 0.864 nan 8.280 nan 0.000 0.476 355 A N 3.780 126.768 122.820 0.279 0.000 2.364 355 A HA 0.461 4.790 4.320 0.016 0.000 0.258 355 A C -0.034 177.664 177.584 0.190 0.000 1.131 355 A CA -0.648 51.493 52.037 0.174 0.000 0.800 355 A CB 0.097 19.174 19.000 0.127 0.000 1.086 355 A HN 0.807 nan 8.150 nan 0.000 0.508 356 R N -0.504 120.072 120.500 0.126 0.000 2.229 356 R HA 0.533 4.883 4.340 0.016 0.000 0.332 356 R C -1.181 175.175 176.300 0.093 0.000 0.989 356 R CA -0.223 55.952 56.100 0.125 0.000 0.842 356 R CB -0.163 30.181 30.300 0.075 0.000 1.119 356 R HN 0.485 nan 8.270 nan 0.000 0.456 357 M N 4.015 123.672 119.600 0.095 0.000 2.720 357 M HA 0.090 4.580 4.480 0.016 0.000 0.328 357 M C -0.234 176.099 176.300 0.054 0.000 1.682 357 M CA 0.066 55.402 55.300 0.060 0.000 1.381 357 M CB 0.006 32.631 32.600 0.041 0.000 1.868 357 M HN 0.400 nan 8.290 nan 0.000 0.459 358 R N 1.990 122.517 120.500 0.045 0.000 2.540 358 R HA 0.343 4.692 4.340 0.016 0.000 0.317 358 R C 0.439 176.761 176.300 0.037 0.000 1.233 358 R CA -0.100 56.022 56.100 0.038 0.000 1.003 358 R CB -1.381 28.937 30.300 0.030 0.000 1.034 358 R HN 0.632 nan 8.270 nan 0.000 0.483 359 G N 0.650 109.473 108.800 0.039 0.000 2.504 359 G HA2 0.426 4.395 3.960 0.016 0.000 0.288 359 G HA3 0.426 4.395 3.960 0.016 0.000 0.288 359 G C 0.663 175.590 174.900 0.044 0.000 1.182 359 G CA -0.583 44.535 45.100 0.030 0.000 0.894 359 G HN 0.574 nan 8.290 nan 0.000 0.521 360 A N 0.037 122.879 122.820 0.037 0.000 1.898 360 A HA 0.204 4.533 4.320 0.016 0.000 0.216 360 A C 0.929 178.654 177.584 0.235 0.000 1.181 360 A CA 1.858 53.974 52.037 0.131 0.000 0.620 360 A CB -0.563 18.540 19.000 0.171 0.000 0.819 360 A HN 1.211 nan 8.150 nan 0.000 0.442 361 H N -2.978 116.128 119.070 0.060 0.000 3.267 361 H HA 0.537 5.102 4.556 0.015 0.000 0.319 361 H C -0.607 174.794 175.328 0.121 0.000 1.191 361 H CA -0.260 55.827 56.048 0.064 0.000 1.562 361 H CB 0.114 29.890 29.762 0.023 0.000 2.076 361 H HN 0.182 nan 8.280 nan 0.000 0.429 362 T N 0.849 115.494 114.554 0.152 0.000 2.654 362 T HA 0.634 4.994 4.350 0.016 0.000 0.289 362 T C -0.593 174.200 174.700 0.154 0.000 1.062 362 T CA -0.854 61.338 62.100 0.153 0.000 1.041 362 T CB 1.721 70.646 68.868 0.095 0.000 1.417 362 T HN 0.841 nan 8.240 nan 0.000 0.510 363 N N -1.627 117.144 118.700 0.119 0.000 2.610 363 N HA 0.396 5.146 4.740 0.016 0.000 0.264 363 N C -0.347 175.176 175.510 0.023 0.000 1.348 363 N CA -0.760 52.338 53.050 0.080 0.000 0.819 363 N CB 0.927 39.461 38.487 0.079 0.000 1.521 363 N HN 0.373 nan 8.380 nan 0.000 0.497 364 D N 0.049 120.495 120.400 0.076 0.000 2.104 364 D HA -0.114 4.535 4.640 0.016 0.000 0.194 364 D C 1.736 177.978 176.300 -0.097 0.000 0.994 364 D CA 1.483 55.573 54.000 0.150 0.000 0.830 364 D CB -0.267 40.684 40.800 0.251 0.000 0.959 364 D HN 0.391 nan 8.370 nan 0.000 0.452 365 V N 1.030 120.684 119.914 -0.433 0.000 2.407 365 V HA -0.236 3.894 4.120 0.016 0.000 0.248 365 V C 2.418 177.958 176.094 -0.925 0.000 1.055 365 V CA 1.614 63.416 62.300 -0.831 0.000 1.049 365 V CB -0.552 30.363 31.823 -1.514 0.000 0.662 365 V HN 0.157 nan 8.190 nan 0.000 0.455 366 K N -0.191 119.751 120.400 -0.762 0.000 2.057 366 K HA -0.176 4.153 4.320 0.016 0.000 0.206 366 K C 2.314 178.749 176.600 -0.276 0.000 1.050 366 K CA 1.390 57.454 56.287 -0.372 0.000 0.935 366 K CB -0.122 32.336 32.500 -0.070 0.000 0.715 366 K HN 0.479 nan 8.250 nan 0.000 0.439 367 Q N 0.442 120.112 119.800 -0.217 0.000 2.119 367 Q HA -0.125 4.225 4.340 0.016 0.000 0.201 367 Q C 2.133 177.730 176.000 -0.671 0.000 0.972 367 Q CA 0.879 56.559 55.803 -0.205 0.000 0.847 367 Q CB -0.012 28.837 28.738 0.185 0.000 0.903 367 Q HN 0.394 nan 8.270 nan 0.000 0.433 368 L N 0.581 121.298 121.223 -0.842 0.000 2.017 368 L HA -0.183 4.167 4.340 0.016 0.000 0.208 368 L C 1.968 178.309 176.870 -0.882 0.000 1.073 368 L CA 1.687 55.781 54.840 -1.243 0.000 0.745 368 L CB -0.781 40.756 42.059 -0.871 0.000 0.894 368 L HN 0.255 nan 8.230 nan 0.000 0.432 369 T N 0.189 114.346 114.554 -0.661 0.000 2.607 369 T HA -0.256 4.104 4.350 0.016 0.000 0.267 369 T C 1.656 176.072 174.700 -0.474 0.000 1.049 369 T CA 2.003 63.782 62.100 -0.535 0.000 1.162 369 T CB -0.224 68.483 68.868 -0.268 0.000 0.863 369 T HN 0.442 nan 8.240 nan 0.000 0.424 370 E N 0.852 120.815 120.200 -0.395 0.000 2.070 370 E HA -0.162 4.198 4.350 0.016 0.000 0.197 370 E C 2.542 178.891 176.600 -0.418 0.000 1.004 370 E CA 1.127 57.323 56.400 -0.339 0.000 0.805 370 E CB -0.279 29.266 29.700 -0.260 0.000 0.744 370 E HN 0.495 nan 8.360 nan 0.000 0.451 371 A N 0.873 123.385 122.820 -0.513 0.000 1.908 371 A HA -0.170 4.160 4.320 0.016 0.000 0.218 371 A C 2.524 179.917 177.584 -0.317 0.000 1.181 371 A CA 1.374 53.187 52.037 -0.374 0.000 0.627 371 A CB -0.724 18.014 19.000 -0.437 0.000 0.818 371 A HN 0.130 nan 8.150 nan 0.000 0.445 372 V N 0.899 120.507 119.914 -0.510 0.000 2.287 372 V HA -0.353 3.776 4.120 0.016 0.000 0.248 372 V C 2.873 178.694 176.094 -0.455 0.000 1.053 372 V CA 2.528 64.436 62.300 -0.654 0.000 1.027 372 V CB -1.042 30.179 31.823 -1.003 0.000 0.646 372 V HN 0.911 nan 8.190 nan 0.000 0.447 373 Q N 0.965 120.537 119.800 -0.381 0.000 2.079 373 Q HA -0.209 4.140 4.340 0.016 0.000 0.200 373 Q C 1.997 177.888 176.000 -0.181 0.000 0.974 373 Q CA 1.978 57.635 55.803 -0.243 0.000 0.840 373 Q CB -0.545 28.074 28.738 -0.199 0.000 0.898 373 Q HN 0.525 nan 8.270 nan 0.000 0.430 374 K N 0.312 120.566 120.400 -0.243 0.000 2.026 374 K HA -0.069 4.260 4.320 0.016 0.000 0.208 374 K C 2.128 178.671 176.600 -0.096 0.000 1.048 374 K CA 1.771 57.913 56.287 -0.241 0.000 0.929 374 K CB -0.272 31.876 32.500 -0.587 0.000 0.713 374 K HN 0.276 nan 8.250 nan 0.000 0.439 375 I N 0.859 121.389 120.570 -0.065 0.000 2.226 375 I HA -0.290 3.889 4.170 0.016 0.000 0.245 375 I C 2.210 178.355 176.117 0.047 0.000 1.100 375 I CA 1.288 62.554 61.300 -0.058 0.000 1.374 375 I CB -0.543 37.414 38.000 -0.070 0.000 1.057 375 I HN 0.211 nan 8.210 nan 0.000 0.413 376 T N 0.024 114.631 114.554 0.089 0.000 2.622 376 T HA -0.193 4.167 4.350 0.016 0.000 0.266 376 T C 1.934 176.661 174.700 0.044 0.000 1.047 376 T CA 2.201 64.365 62.100 0.107 0.000 1.159 376 T CB -0.524 68.385 68.868 0.068 0.000 0.863 376 T HN 0.353 nan 8.240 nan 0.000 0.422 377 T N 1.574 116.129 114.554 0.002 0.000 2.699 377 T HA -0.166 4.194 4.350 0.016 0.000 0.268 377 T C 1.912 176.600 174.700 -0.020 0.000 1.036 377 T CA 1.621 63.716 62.100 -0.009 0.000 1.147 377 T CB -0.340 68.510 68.868 -0.029 0.000 0.862 377 T HN 0.525 nan 8.240 nan 0.000 0.446 378 E N 0.465 120.650 120.200 -0.025 0.000 2.058 378 E HA -0.137 4.223 4.350 0.016 0.000 0.194 378 E C 2.374 178.918 176.600 -0.094 0.000 0.997 378 E CA 1.328 57.693 56.400 -0.059 0.000 0.801 378 E CB -0.031 29.652 29.700 -0.027 0.000 0.746 378 E HN 0.390 nan 8.360 nan 0.000 0.450 379 S N 0.584 116.302 115.700 0.030 0.000 2.368 379 S HA -0.116 4.364 4.470 0.016 0.000 0.224 379 S C 1.907 176.563 174.600 0.093 0.000 1.029 379 S CA 0.832 59.144 58.200 0.186 0.000 0.988 379 S CB -0.113 63.243 63.200 0.260 0.000 0.838 379 S HN 0.298 nan 8.310 nan 0.000 0.462 380 I N 1.110 121.706 120.570 0.044 0.000 2.286 380 I HA -0.069 4.111 4.170 0.016 0.000 0.248 380 I C 2.365 178.467 176.117 -0.026 0.000 1.115 380 I CA 0.958 62.275 61.300 0.028 0.000 1.392 380 I CB -1.393 36.625 38.000 0.029 0.000 1.065 380 I HN 0.208 nan 8.210 nan 0.000 0.418 381 V N 0.854 120.723 119.914 -0.074 0.000 2.591 381 V HA -0.116 4.013 4.120 0.016 0.000 0.249 381 V C 2.212 178.181 176.094 -0.208 0.000 1.053 381 V CA 1.283 63.519 62.300 -0.107 0.000 1.068 381 V CB 0.169 31.937 31.823 -0.092 0.000 0.689 381 V HN 0.211 nan 8.190 nan 0.000 0.462 382 I N -1.455 118.884 120.570 -0.385 0.000 2.429 382 I HA -0.049 4.130 4.170 0.016 0.000 0.247 382 I C 1.834 177.509 176.117 -0.737 0.000 1.099 382 I CA 1.137 61.997 61.300 -0.734 0.000 1.422 382 I CB -0.217 36.934 38.000 -1.415 0.000 1.112 382 I HN 0.353 nan 8.210 nan 0.000 0.430 383 W N 0.597 121.756 121.300 -0.237 0.000 3.008 383 W HA 0.375 5.045 4.660 0.016 0.000 0.355 383 W C 1.357 177.776 176.519 -0.166 0.000 1.095 383 W CA 0.448 57.588 57.345 -0.342 0.000 1.738 383 W CB -0.309 28.791 29.460 -0.600 0.000 1.091 383 W HN 0.320 nan 8.180 nan 0.000 0.574 384 G N 2.187 111.021 108.800 0.056 0.000 2.203 384 G HA2 -0.327 3.642 3.960 0.016 0.000 0.263 384 G HA3 -0.327 3.642 3.960 0.016 0.000 0.263 384 G C 0.174 175.125 174.900 0.084 0.000 1.012 384 G CA 0.818 45.954 45.100 0.060 0.000 0.749 384 G HN 0.283 nan 8.290 nan 0.000 0.512 385 K N -0.897 119.568 120.400 0.109 0.000 2.509 385 K HA 0.664 4.994 4.320 0.016 0.000 0.266 385 K C -0.099 176.543 176.600 0.070 0.000 0.987 385 K CA -0.299 56.037 56.287 0.082 0.000 0.868 385 K CB 1.830 34.370 32.500 0.066 0.000 1.421 385 K HN 0.270 nan 8.250 nan 0.000 0.444 386 T N -0.397 114.177 114.554 0.032 0.000 2.895 386 T HA 0.599 4.958 4.350 0.016 0.000 0.283 386 T C -2.587 172.048 174.700 -0.109 0.000 1.014 386 T CA -1.848 60.260 62.100 0.013 0.000 1.037 386 T CB 1.455 70.366 68.868 0.072 0.000 1.006 386 T HN 0.136 nan 8.240 nan 0.000 0.468 387 P HA 0.437 nan 4.420 nan 0.000 0.281 387 P C -0.936 176.048 177.300 -0.525 0.000 1.281 387 P CA -0.922 61.879 63.100 -0.500 0.000 0.811 387 P CB 0.572 31.824 31.700 -0.746 0.000 1.154 388 K N 0.687 120.818 120.400 -0.449 0.000 2.227 388 K HA 0.401 4.731 4.320 0.016 0.000 0.280 388 K C -0.622 175.764 176.600 -0.357 0.000 1.041 388 K CA -0.201 55.928 56.287 -0.264 0.000 0.905 388 K CB 0.322 32.706 32.500 -0.194 0.000 1.068 388 K HN 0.312 nan 8.250 nan 0.000 0.470 389 F N 1.812 121.724 119.950 -0.064 0.000 2.399 389 F HA 0.281 4.816 4.527 0.013 0.000 0.334 389 F C 0.594 176.427 175.800 0.055 0.000 1.097 389 F CA -0.535 57.444 58.000 -0.036 0.000 1.076 389 F CB 1.200 40.147 39.000 -0.088 0.000 1.162 389 F HN 0.173 nan 8.300 nan 0.000 0.495 390 K N 4.676 125.208 120.400 0.221 0.000 2.464 390 K HA 0.507 4.836 4.320 0.016 0.000 0.252 390 K C -1.337 175.384 176.600 0.202 0.000 1.000 390 K CA -0.287 56.112 56.287 0.186 0.000 0.951 390 K CB 1.077 33.636 32.500 0.098 0.000 1.183 390 K HN 0.494 nan 8.250 nan 0.000 0.445 391 L N 4.212 125.594 121.223 0.266 0.000 2.329 391 L HA 0.451 4.800 4.340 0.016 0.000 0.279 391 L C -1.919 175.102 176.870 0.252 0.000 1.014 391 L CA -2.222 52.695 54.840 0.128 0.000 0.814 391 L CB 1.738 43.662 42.059 -0.224 0.000 1.257 391 L HN 0.366 nan 8.230 nan 0.000 0.424 392 P HA 0.157 nan 4.420 nan 0.000 0.225 392 P C -0.603 176.869 177.300 0.286 0.000 1.768 392 P CA 0.443 63.710 63.100 0.278 0.000 0.943 392 P CB 0.143 31.951 31.700 0.180 0.000 1.936 393 I N -0.598 120.177 120.570 0.341 0.000 2.649 393 I HA 0.236 4.415 4.170 0.016 0.000 0.289 393 I C -0.833 175.318 176.117 0.057 0.000 1.222 393 I CA -0.960 60.398 61.300 0.096 0.000 1.046 393 I CB 2.646 40.589 38.000 -0.095 0.000 1.272 393 I HN -0.154 nan 8.210 nan 0.000 0.425 394 Q N 5.762 125.402 119.800 -0.267 0.000 2.364 394 Q HA 0.153 4.502 4.340 0.016 0.000 0.267 394 Q C 0.745 176.819 176.000 0.122 0.000 0.999 394 Q CA -0.271 55.281 55.803 -0.419 0.000 0.886 394 Q CB 1.177 29.655 28.738 -0.434 0.000 1.243 394 Q HN 0.496 nan 8.270 nan 0.000 0.415 395 K N 2.417 122.935 120.400 0.197 0.000 2.113 395 K HA -0.241 4.088 4.320 0.016 0.000 0.208 395 K C 1.364 178.175 176.600 0.351 0.000 1.047 395 K CA 1.739 58.263 56.287 0.394 0.000 0.928 395 K CB 0.104 32.673 32.500 0.115 0.000 0.716 395 K HN 0.629 nan 8.250 nan 0.000 0.446 396 E N -0.135 120.158 120.200 0.156 0.000 2.077 396 E HA -0.131 4.228 4.350 0.016 0.000 0.193 396 E C 2.028 178.713 176.600 0.142 0.000 0.989 396 E CA 1.754 58.223 56.400 0.115 0.000 0.800 396 E CB -0.270 29.449 29.700 0.031 0.000 0.746 396 E HN 0.269 nan 8.360 nan 0.000 0.452 397 T N 0.911 115.545 114.554 0.133 0.000 2.708 397 T HA -0.212 4.147 4.350 0.016 0.000 0.266 397 T C 1.312 176.177 174.700 0.275 0.000 1.037 397 T CA 1.195 63.374 62.100 0.133 0.000 1.146 397 T CB -0.516 68.383 68.868 0.052 0.000 0.865 397 T HN 0.428 nan 8.240 nan 0.000 0.435 398 W N 2.063 123.471 121.300 0.180 0.000 2.332 398 W HA -0.239 4.429 4.660 0.013 0.000 0.321 398 W C 2.255 179.075 176.519 0.502 0.000 1.219 398 W CA 1.772 59.300 57.345 0.305 0.000 1.277 398 W CB -0.292 29.367 29.460 0.332 0.000 1.161 398 W HN 0.257 nan 8.180 nan 0.000 0.476 399 E N 0.177 120.570 120.200 0.321 0.000 2.049 399 E HA -0.237 4.122 4.350 0.016 0.000 0.198 399 E C 2.133 178.654 176.600 -0.131 0.000 1.007 399 E CA 3.271 59.736 56.400 0.108 0.000 0.809 399 E CB -0.736 29.063 29.700 0.164 0.000 0.749 399 E HN 0.094 nan 8.360 nan 0.000 0.450 400 T N -0.405 114.146 114.554 -0.005 0.000 2.684 400 T HA -0.185 4.175 4.350 0.016 0.000 0.267 400 T C 1.212 175.895 174.700 -0.029 0.000 1.036 400 T CA 1.483 63.563 62.100 -0.032 0.000 1.148 400 T CB -0.569 68.321 68.868 0.036 0.000 0.863 400 T HN 0.421 nan 8.240 nan 0.000 0.436 401 W N 0.746 121.967 121.300 -0.132 0.000 2.381 401 W HA -0.073 4.601 4.660 0.022 0.000 0.323 401 W C 2.254 178.650 176.519 -0.205 0.000 1.194 401 W CA 1.157 58.425 57.345 -0.130 0.000 1.296 401 W CB -0.915 28.495 29.460 -0.084 0.000 1.175 401 W HN 0.377 nan 8.180 nan 0.000 0.465 402 W N 1.370 122.399 121.300 -0.452 0.000 2.304 402 W HA -0.292 4.376 4.660 0.013 0.000 0.315 402 W C 2.206 178.393 176.519 -0.554 0.000 1.233 402 W CA 3.152 60.002 57.345 -0.825 0.000 1.261 402 W CB -1.475 27.171 29.460 -1.357 0.000 1.150 402 W HN -0.098 nan 8.180 nan 0.000 0.494 403 T N 0.041 113.818 114.554 -1.294 0.000 3.052 403 T HA -0.193 4.166 4.350 0.016 0.000 0.270 403 T C 0.838 175.168 174.700 -0.618 0.000 1.147 403 T CA 1.854 63.220 62.100 -1.223 0.000 1.089 403 T CB -0.361 67.879 68.868 -1.048 0.000 0.875 403 T HN 0.192 nan 8.240 nan 0.000 0.541 404 E N -0.831 119.081 120.200 -0.481 0.000 2.676 404 E HA 0.274 4.634 4.350 0.016 0.000 0.222 404 E C -0.970 175.482 176.600 -0.246 0.000 0.968 404 E CA -0.378 55.844 56.400 -0.297 0.000 1.090 404 E CB 0.241 29.819 29.700 -0.204 0.000 1.066 404 E HN 0.429 nan 8.360 nan 0.000 0.496 405 Y N 0.947 120.907 120.300 -0.567 0.000 2.309 405 Y HA 0.056 4.617 4.550 0.019 0.000 0.327 405 Y C 1.250 176.951 175.900 -0.332 0.000 1.172 405 Y CA -0.630 57.119 58.100 -0.584 0.000 1.280 405 Y CB 0.472 38.267 38.460 -1.107 0.000 1.234 405 Y HN 0.191 nan 8.280 nan 0.000 0.512 406 W N 3.631 124.532 121.300 -0.666 0.000 2.421 406 W HA -0.053 4.617 4.660 0.015 0.000 0.270 406 W C -0.402 175.917 176.519 -0.333 0.000 1.233 406 W CA 0.380 57.456 57.345 -0.448 0.000 1.226 406 W CB -0.321 28.869 29.460 -0.450 0.000 1.121 406 W HN 0.538 nan 8.180 nan 0.000 0.579 407 Q N 1.105 120.130 119.800 -1.291 0.000 2.266 407 Q HA 0.539 4.889 4.340 0.016 0.000 0.261 407 Q C -0.410 175.393 176.000 -0.329 0.000 0.985 407 Q CA -0.535 54.678 55.803 -0.983 0.000 0.873 407 Q CB 2.092 29.905 28.738 -1.541 0.000 1.306 407 Q HN 0.020 nan 8.270 nan 0.000 0.447 408 A N 2.369 125.079 122.820 -0.183 0.000 2.492 408 A HA 0.402 4.731 4.320 0.016 0.000 0.254 408 A C -0.180 177.425 177.584 0.034 0.000 1.091 408 A CA 0.362 52.384 52.037 -0.026 0.000 0.768 408 A CB 0.555 19.546 19.000 -0.017 0.000 1.028 408 A HN 0.635 nan 8.150 nan 0.000 0.498 409 T N 1.584 116.227 114.554 0.149 0.000 2.868 409 T HA 0.607 4.967 4.350 0.016 0.000 0.306 409 T C -1.895 173.017 174.700 0.353 0.000 1.224 409 T CA -0.307 61.936 62.100 0.238 0.000 1.012 409 T CB 0.903 69.963 68.868 0.320 0.000 1.221 409 T HN 1.136 nan 8.240 nan 0.000 0.499 410 W N 3.478 124.828 121.300 0.083 0.000 3.275 410 W HA 0.707 5.378 4.660 0.019 0.000 0.306 410 W C -2.587 173.821 176.519 -0.184 0.000 1.259 410 W CA -1.024 56.318 57.345 -0.006 0.000 1.194 410 W CB 0.969 30.385 29.460 -0.074 0.000 1.375 410 W HN 0.684 nan 8.180 nan 0.000 0.564 411 I N 5.622 125.525 120.570 -1.111 0.000 2.478 411 I HA 0.278 4.458 4.170 0.016 0.000 0.287 411 I C -1.933 173.174 176.117 -1.684 0.000 1.042 411 I CA -2.013 58.463 61.300 -1.373 0.000 1.067 411 I CB 2.068 39.104 38.000 -1.608 0.000 1.233 411 I HN 0.077 nan 8.210 nan 0.000 0.431 412 P HA -0.062 nan 4.420 nan 0.000 0.286 412 P C -0.216 176.894 177.300 -0.317 0.000 1.278 412 P CA -0.338 62.118 63.100 -1.072 0.000 0.785 412 P CB 0.373 31.785 31.700 -0.480 0.000 1.269 413 E N 0.957 121.129 120.200 -0.047 0.000 2.585 413 E HA -0.041 4.318 4.350 0.016 0.000 0.252 413 E C -0.826 175.873 176.600 0.164 0.000 0.981 413 E CA 0.471 56.898 56.400 0.045 0.000 0.943 413 E CB 0.005 29.726 29.700 0.035 0.000 0.923 413 E HN 0.356 nan 8.360 nan 0.000 0.486 414 W N 3.552 124.794 121.300 -0.096 0.000 3.038 414 W HA 0.658 5.323 4.660 0.009 0.000 0.347 414 W C -1.311 175.185 176.519 -0.038 0.000 1.219 414 W CA -1.001 56.309 57.345 -0.059 0.000 1.142 414 W CB 0.709 30.066 29.460 -0.171 0.000 1.484 414 W HN 0.489 nan 8.180 nan 0.000 0.586 415 E N 1.102 121.375 120.200 0.122 0.000 2.343 415 E HA 0.351 4.711 4.350 0.016 0.000 0.278 415 E C -1.995 174.758 176.600 0.255 0.000 0.910 415 E CA -0.749 55.602 56.400 -0.082 0.000 0.757 415 E CB 2.709 32.380 29.700 -0.049 0.000 1.218 415 E HN 0.279 nan 8.360 nan 0.000 0.435 416 F N 4.554 124.514 119.950 0.016 0.000 2.495 416 F HA 0.385 4.910 4.527 -0.003 0.000 0.365 416 F C -1.084 174.789 175.800 0.121 0.000 1.090 416 F CA -0.185 57.940 58.000 0.208 0.000 1.235 416 F CB 1.091 40.178 39.000 0.145 0.000 1.119 416 F HN 0.144 nan 8.300 nan 0.000 0.562 417 V N 7.646 127.315 119.914 -0.408 0.000 2.443 417 V HA 0.302 4.432 4.120 0.016 0.000 0.293 417 V C -0.782 174.893 176.094 -0.699 0.000 1.021 417 V CA -0.807 61.181 62.300 -0.519 0.000 0.848 417 V CB 1.203 32.943 31.823 -0.139 0.000 0.998 417 V HN 0.826 nan 8.190 nan 0.000 0.424 418 N N 4.545 122.731 118.700 -0.857 0.000 2.605 418 N HA 0.224 4.974 4.740 0.016 0.000 0.258 418 N C -0.495 174.941 175.510 -0.123 0.000 1.156 418 N CA 0.182 52.997 53.050 -0.390 0.000 1.008 418 N CB 0.230 38.588 38.487 -0.215 0.000 1.354 418 N HN 0.706 nan 8.380 nan 0.000 0.509 419 T N 4.357 118.886 114.554 -0.042 0.000 3.068 419 T HA 0.316 4.675 4.350 0.016 0.000 0.364 419 T C -2.527 172.190 174.700 0.028 0.000 1.161 419 T CA -1.044 61.051 62.100 -0.008 0.000 1.155 419 T CB 1.359 70.222 68.868 -0.008 0.000 1.060 419 T HN 0.287 nan 8.240 nan 0.000 0.513 420 P HA 0.102 nan 4.420 nan 0.000 0.266 420 P C -2.196 175.112 177.300 0.014 0.000 1.186 420 P CA -0.796 62.322 63.100 0.030 0.000 0.767 420 P CB -0.069 31.644 31.700 0.022 0.000 0.820 421 P HA 0.192 nan 4.420 nan 0.000 0.280 421 P C -0.806 176.507 177.300 0.021 0.000 1.244 421 P CA -0.038 63.066 63.100 0.006 0.000 0.784 421 P CB 0.789 32.485 31.700 -0.006 0.000 0.913 422 L N 2.887 124.124 121.223 0.024 0.000 2.349 422 L HA 0.260 4.609 4.340 0.016 0.000 0.275 422 L C 1.044 177.899 176.870 -0.026 0.000 1.115 422 L CA -1.114 53.756 54.840 0.050 0.000 0.820 422 L CB 1.260 43.366 42.059 0.078 0.000 1.135 422 L HN 0.267 nan 8.230 nan 0.000 0.445 423 V N 1.708 121.631 119.914 0.014 0.000 2.686 423 V HA 0.500 4.629 4.120 0.016 0.000 0.295 423 V C -0.103 175.910 176.094 -0.135 0.000 1.055 423 V CA -0.391 61.896 62.300 -0.021 0.000 1.050 423 V CB 1.016 32.913 31.823 0.122 0.000 0.984 423 V HN 0.976 nan 8.190 nan 0.000 0.482 424 K N 3.879 124.114 120.400 -0.275 0.000 2.533 424 K HA 0.586 4.915 4.320 0.016 0.000 0.284 424 K C -1.526 174.846 176.600 -0.381 0.000 1.025 424 K CA -1.141 54.950 56.287 -0.327 0.000 0.900 424 K CB 1.923 34.179 32.500 -0.406 0.000 1.519 424 K HN 0.586 nan 8.250 nan 0.000 0.432 425 L N 2.137 123.206 121.223 -0.256 0.000 2.278 425 L HA 0.236 4.586 4.340 0.016 0.000 0.287 425 L C 0.180 176.952 176.870 -0.165 0.000 1.072 425 L CA -0.663 54.086 54.840 -0.152 0.000 0.819 425 L CB 0.141 42.173 42.059 -0.045 0.000 1.176 425 L HN 0.676 nan 8.230 nan 0.000 0.435 426 W N 3.416 124.663 121.300 -0.088 0.000 2.525 426 W HA -0.079 4.594 4.660 0.022 0.000 0.259 426 W C 0.302 176.906 176.519 0.142 0.000 1.253 426 W CA 0.202 57.561 57.345 0.023 0.000 1.262 426 W CB -0.232 29.271 29.460 0.072 0.000 1.122 426 W HN 0.527 nan 8.180 nan 0.000 0.607 427 Y N -3.310 117.135 120.300 0.243 0.000 2.774 427 Y HA 0.535 5.094 4.550 0.015 0.000 0.346 427 Y C -1.326 174.663 175.900 0.148 0.000 1.222 427 Y CA -2.460 55.741 58.100 0.168 0.000 1.088 427 Y CB 0.340 38.896 38.460 0.160 0.000 1.354 427 Y HN -0.146 nan 8.280 nan 0.000 0.455 428 Q N 2.093 122.124 119.800 0.384 0.000 2.271 428 Q HA 0.566 4.916 4.340 0.016 0.000 0.268 428 Q C -1.485 174.703 176.000 0.314 0.000 1.021 428 Q CA -0.813 55.153 55.803 0.272 0.000 0.802 428 Q CB 2.994 31.823 28.738 0.151 0.000 1.282 428 Q HN 0.718 nan 8.270 nan 0.000 0.431 429 L N 2.146 123.558 121.223 0.315 0.000 2.426 429 L HA 0.167 4.516 4.340 0.016 0.000 0.271 429 L C 0.697 177.689 176.870 0.203 0.000 1.169 429 L CA -0.367 54.612 54.840 0.233 0.000 0.836 429 L CB 0.391 42.565 42.059 0.192 0.000 1.112 429 L HN 0.467 nan 8.230 nan 0.000 0.465 430 E N 1.815 122.152 120.200 0.227 0.000 2.415 430 E HA -0.072 4.287 4.350 0.016 0.000 0.262 430 E C 0.425 177.183 176.600 0.263 0.000 1.038 430 E CA 0.123 56.653 56.400 0.217 0.000 0.921 430 E CB 0.880 30.697 29.700 0.195 0.000 0.950 430 E HN 0.326 nan 8.360 nan 0.000 0.438 431 K N 1.055 121.532 120.400 0.128 0.000 2.167 431 K HA -0.013 4.317 4.320 0.016 0.000 0.203 431 K C 0.206 176.837 176.600 0.052 0.000 1.052 431 K CA 1.039 57.390 56.287 0.107 0.000 0.956 431 K CB 0.433 32.957 32.500 0.040 0.000 0.735 431 K HN 0.305 nan 8.250 nan 0.000 0.451 432 E N -0.899 119.198 120.200 -0.172 0.000 2.433 432 E HA 0.349 4.709 4.350 0.016 0.000 0.273 432 E C -2.705 173.260 176.600 -1.057 0.000 0.950 432 E CA -2.561 53.543 56.400 -0.493 0.000 0.796 432 E CB 1.195 30.750 29.700 -0.243 0.000 1.330 432 E HN -0.256 nan 8.360 nan 0.000 0.455 433 P HA 0.139 nan 4.420 nan 0.000 0.269 433 P C -0.313 176.779 177.300 -0.348 0.000 1.209 433 P CA 0.193 62.781 63.100 -0.854 0.000 0.776 433 P CB 0.341 31.823 31.700 -0.364 0.000 0.876 434 I N 2.099 122.576 120.570 -0.154 0.000 2.352 434 I HA 0.088 4.268 4.170 0.016 0.000 0.290 434 I C 0.203 176.299 176.117 -0.035 0.000 1.036 434 I CA -0.708 60.555 61.300 -0.062 0.000 1.336 434 I CB 0.607 38.609 38.000 0.004 0.000 1.407 434 I HN 0.011 nan 8.210 nan 0.000 0.497 435 V N 6.918 126.810 119.914 -0.037 0.000 2.572 435 V HA 0.303 4.432 4.120 0.016 0.000 0.291 435 V C 1.229 177.322 176.094 -0.001 0.000 1.039 435 V CA 1.267 63.556 62.300 -0.019 0.000 1.055 435 V CB 0.294 32.105 31.823 -0.020 0.000 0.969 435 V HN 1.181 nan 8.190 nan 0.000 0.482 436 G N 3.989 112.794 108.800 0.008 0.000 3.079 436 G HA2 -0.165 3.805 3.960 0.016 0.000 0.214 436 G HA3 -0.165 3.805 3.960 0.016 0.000 0.214 436 G C 0.675 175.592 174.900 0.027 0.000 1.335 436 G CA 0.123 45.232 45.100 0.016 0.000 0.822 436 G HN 1.642 nan 8.290 nan 0.000 0.545 437 A N 1.192 124.032 122.820 0.034 0.000 2.586 437 A HA 0.431 4.761 4.320 0.016 0.000 0.231 437 A C 0.592 178.219 177.584 0.072 0.000 1.055 437 A CA 1.367 53.437 52.037 0.055 0.000 0.756 437 A CB 0.008 19.043 19.000 0.058 0.000 0.988 437 A HN 0.983 nan 8.150 nan 0.000 0.509 438 E N 0.188 120.450 120.200 0.103 0.000 2.398 438 E HA 0.231 4.591 4.350 0.016 0.000 0.263 438 E C -0.631 176.065 176.600 0.160 0.000 1.046 438 E CA 0.175 56.637 56.400 0.102 0.000 0.908 438 E CB 0.434 30.207 29.700 0.121 0.000 0.963 438 E HN 0.552 nan 8.360 nan 0.000 0.431 439 T N 4.733 119.334 114.554 0.077 0.000 2.788 439 T HA 0.312 4.671 4.350 0.016 0.000 0.296 439 T C -1.043 173.681 174.700 0.040 0.000 1.009 439 T CA -0.413 61.735 62.100 0.080 0.000 0.949 439 T CB -0.063 68.834 68.868 0.048 0.000 0.946 439 T HN 0.224 nan 8.240 nan 0.000 0.453 440 F N 2.668 122.553 119.950 -0.109 0.000 2.410 440 F HA 0.411 4.948 4.527 0.017 0.000 0.349 440 F C -0.033 175.698 175.800 -0.115 0.000 1.117 440 F CA -1.240 56.722 58.000 -0.063 0.000 1.104 440 F CB 0.676 39.565 39.000 -0.185 0.000 1.122 440 F HN 0.508 nan 8.300 nan 0.000 0.483 441 Y N 3.321 123.732 120.300 0.185 0.000 2.504 441 Y HA 0.439 4.999 4.550 0.017 0.000 0.339 441 Y C 0.133 176.143 175.900 0.183 0.000 0.974 441 Y CA -1.012 57.165 58.100 0.129 0.000 1.232 441 Y CB 0.847 39.348 38.460 0.069 0.000 1.108 441 Y HN 0.395 nan 8.280 nan 0.000 0.509 442 V N -0.055 120.001 119.914 0.236 0.000 2.617 442 V HA 0.737 4.867 4.120 0.016 0.000 0.298 442 V C -0.664 175.529 176.094 0.165 0.000 1.048 442 V CA -0.410 62.029 62.300 0.232 0.000 0.964 442 V CB 1.975 33.899 31.823 0.168 0.000 1.004 442 V HN 0.598 nan 8.190 nan 0.000 0.466 443 D N 1.680 122.174 120.400 0.156 0.000 2.878 443 D HA 0.652 5.301 4.640 0.016 0.000 0.211 443 D C -0.490 175.868 176.300 0.097 0.000 1.271 443 D CA 0.313 54.379 54.000 0.110 0.000 0.845 443 D CB 1.957 42.814 40.800 0.095 0.000 1.679 443 D HN 1.164 nan 8.370 nan 0.000 0.536 444 G N 0.710 109.560 108.800 0.084 0.000 2.643 444 G HA2 0.759 4.729 3.960 0.016 0.000 0.305 444 G HA3 0.759 4.729 3.960 0.016 0.000 0.305 444 G C -1.369 173.567 174.900 0.060 0.000 1.387 444 G CA -0.534 44.609 45.100 0.073 0.000 0.982 444 G HN 0.510 nan 8.290 nan 0.000 0.501 445 A N 0.625 123.475 122.820 0.050 0.000 2.422 445 A HA 0.981 5.310 4.320 0.016 0.000 0.302 445 A C -0.298 177.306 177.584 0.033 0.000 1.041 445 A CA -0.154 51.910 52.037 0.044 0.000 0.708 445 A CB 1.781 20.807 19.000 0.044 0.000 1.257 445 A HN 2.143 nan 8.150 nan 0.000 0.414 446 A N 2.010 124.847 122.820 0.028 0.000 2.449 446 A HA 0.682 5.011 4.320 0.016 0.000 0.302 446 A C -0.730 176.863 177.584 0.015 0.000 1.048 446 A CA -0.708 51.341 52.037 0.020 0.000 0.708 446 A CB 1.114 20.125 19.000 0.019 0.000 1.274 446 A HN 0.805 nan 8.150 nan 0.000 0.410 447 N N 1.883 120.590 118.700 0.011 0.000 2.399 447 N HA -0.001 4.748 4.740 0.016 0.000 0.259 447 N C 1.421 176.935 175.510 0.005 0.000 1.160 447 N CA -0.395 52.660 53.050 0.008 0.000 0.946 447 N CB 0.774 39.265 38.487 0.006 0.000 1.156 447 N HN 0.726 nan 8.380 nan 0.000 0.489 448 R N 3.687 124.189 120.500 0.003 0.000 2.170 448 R HA -0.151 4.198 4.340 0.016 0.000 0.242 448 R C 0.562 176.862 176.300 0.000 0.000 1.145 448 R CA 1.404 57.503 56.100 -0.001 0.000 0.984 448 R CB -0.342 29.955 30.300 -0.004 0.000 0.869 448 R HN 0.612 nan 8.270 nan 0.000 0.455 449 E N 0.739 120.940 120.200 0.001 0.000 2.060 449 E HA -0.058 4.302 4.350 0.016 0.000 0.189 449 E C 1.832 178.434 176.600 0.003 0.000 0.974 449 E CA 1.609 58.010 56.400 0.001 0.000 0.808 449 E CB 0.018 29.719 29.700 0.001 0.000 0.768 449 E HN 0.631 nan 8.360 nan 0.000 0.453 450 T N -1.110 113.446 114.554 0.003 0.000 3.067 450 T HA 0.027 4.386 4.350 0.016 0.000 0.261 450 T C 0.819 175.522 174.700 0.006 0.000 1.110 450 T CA 0.166 62.268 62.100 0.004 0.000 1.113 450 T CB -0.071 68.800 68.868 0.004 0.000 0.917 450 T HN 0.004 nan 8.240 nan 0.000 0.499 451 K N 0.552 120.956 120.400 0.006 0.000 3.071 451 K HA -0.105 4.224 4.320 0.016 0.000 0.265 451 K C -0.682 175.925 176.600 0.010 0.000 1.060 451 K CA 0.133 56.425 56.287 0.008 0.000 0.767 451 K CB -1.403 31.101 32.500 0.007 0.000 1.241 451 K HN 0.367 nan 8.250 nan 0.000 0.486 452 L N 0.405 121.634 121.223 0.010 0.000 2.346 452 L HA 0.716 5.066 4.340 0.016 0.000 0.276 452 L C 0.605 177.483 176.870 0.014 0.000 1.006 452 L CA 0.309 55.156 54.840 0.012 0.000 0.817 452 L CB 1.641 43.705 42.059 0.009 0.000 1.272 452 L HN 0.312 nan 8.230 nan 0.000 0.421 453 G N 3.836 112.646 108.800 0.018 0.000 2.721 453 G HA2 0.598 4.568 3.960 0.016 0.000 0.296 453 G HA3 0.598 4.568 3.960 0.016 0.000 0.296 453 G C -1.655 173.259 174.900 0.023 0.000 1.383 453 G CA -0.538 44.575 45.100 0.021 0.000 0.788 453 G HN 0.426 nan 8.290 nan 0.000 0.500 454 K N -0.858 119.558 120.400 0.027 0.000 2.464 454 K HA 0.706 5.036 4.320 0.016 0.000 0.253 454 K C -1.157 175.467 176.600 0.041 0.000 0.933 454 K CA -0.701 55.603 56.287 0.027 0.000 0.801 454 K CB 2.737 35.247 32.500 0.017 0.000 1.271 454 K HN 0.779 nan 8.250 nan 0.000 0.430 455 A N 1.458 124.306 122.820 0.047 0.000 2.353 455 A HA 0.845 5.174 4.320 0.016 0.000 0.299 455 A C -0.554 177.072 177.584 0.071 0.000 1.089 455 A CA -0.405 51.675 52.037 0.072 0.000 0.736 455 A CB 1.457 20.511 19.000 0.091 0.000 1.195 455 A HN 0.790 nan 8.150 nan 0.000 0.447 456 G N 0.339 109.191 108.800 0.087 0.000 2.782 456 G HA2 0.801 4.771 3.960 0.016 0.000 0.304 456 G HA3 0.801 4.771 3.960 0.016 0.000 0.304 456 G C -1.234 173.776 174.900 0.184 0.000 1.315 456 G CA 0.027 45.157 45.100 0.050 0.000 0.791 456 G HN 1.867 nan 8.290 nan 0.000 0.519 457 Y N -3.071 117.291 120.300 0.104 0.000 2.741 457 Y HA 0.735 5.295 4.550 0.017 0.000 0.339 457 Y C -1.456 174.496 175.900 0.086 0.000 1.226 457 Y CA -1.602 56.583 58.100 0.142 0.000 1.072 457 Y CB 1.218 39.837 38.460 0.266 0.000 1.331 457 Y HN 0.706 nan 8.280 nan 0.000 0.453 458 V N 1.557 121.667 119.914 0.327 0.000 2.711 458 V HA 0.653 4.783 4.120 0.016 0.000 0.304 458 V C -0.307 175.899 176.094 0.186 0.000 1.097 458 V CA -0.155 62.237 62.300 0.153 0.000 0.906 458 V CB 1.528 33.375 31.823 0.040 0.000 1.015 458 V HN 1.159 nan 8.190 nan 0.000 0.427 459 T N -0.253 114.319 114.554 0.029 0.000 2.936 459 T HA 0.310 4.670 4.350 0.016 0.000 0.282 459 T C 1.042 175.726 174.700 -0.027 0.000 1.003 459 T CA -0.271 61.756 62.100 -0.121 0.000 1.005 459 T CB 1.402 69.934 68.868 -0.559 0.000 1.097 459 T HN 0.693 nan 8.240 nan 0.000 0.532 460 N N 0.736 119.443 118.700 0.011 0.000 2.520 460 N HA -0.099 4.651 4.740 0.016 0.000 0.185 460 N C 1.181 176.680 175.510 -0.018 0.000 1.068 460 N CA 0.485 53.551 53.050 0.025 0.000 0.911 460 N CB -0.354 38.176 38.487 0.073 0.000 0.961 460 N HN 0.658 nan 8.380 nan 0.000 0.446 461 R N -0.650 119.817 120.500 -0.055 0.000 2.359 461 R HA 0.194 4.543 4.340 0.016 0.000 0.231 461 R C 0.763 177.038 176.300 -0.042 0.000 0.913 461 R CA 0.434 56.506 56.100 -0.047 0.000 1.075 461 R CB 0.188 30.455 30.300 -0.056 0.000 1.087 461 R HN 0.383 nan 8.270 nan 0.000 0.515 462 G N 1.599 110.373 108.800 -0.044 0.000 2.199 462 G HA2 -0.350 3.620 3.960 0.016 0.000 0.254 462 G HA3 -0.350 3.620 3.960 0.016 0.000 0.254 462 G C 0.231 175.114 174.900 -0.028 0.000 0.982 462 G CA 0.020 45.100 45.100 -0.034 0.000 0.632 462 G HN 0.361 nan 8.290 nan 0.000 0.529 463 R N 1.339 121.822 120.500 -0.028 0.000 2.537 463 R HA 0.456 4.805 4.340 0.016 0.000 0.280 463 R C 0.461 176.788 176.300 0.045 0.000 1.058 463 R CA 0.792 56.909 56.100 0.029 0.000 1.057 463 R CB 0.131 30.469 30.300 0.063 0.000 0.973 463 R HN 0.659 nan 8.270 nan 0.000 0.438 464 Q N 2.716 122.482 119.800 -0.057 0.000 2.482 464 Q HA 0.484 4.834 4.340 0.016 0.000 0.286 464 Q C -1.755 173.972 176.000 -0.456 0.000 1.007 464 Q CA -1.232 54.388 55.803 -0.304 0.000 0.801 464 Q CB 2.468 31.102 28.738 -0.173 0.000 1.455 464 Q HN 0.549 nan 8.270 nan 0.000 0.398 465 K N 0.619 120.595 120.400 -0.706 0.000 2.598 465 K HA 0.586 4.915 4.320 0.016 0.000 0.271 465 K C -2.198 174.195 176.600 -0.346 0.000 0.947 465 K CA -0.601 55.409 56.287 -0.462 0.000 0.854 465 K CB 2.541 34.791 32.500 -0.418 0.000 1.401 465 K HN 0.514 nan 8.250 nan 0.000 0.415 466 V N 2.554 122.370 119.914 -0.163 0.000 2.851 466 V HA 0.498 4.627 4.120 0.016 0.000 0.307 466 V C -1.176 174.895 176.094 -0.039 0.000 1.129 466 V CA -0.825 61.425 62.300 -0.084 0.000 0.932 466 V CB 2.086 33.870 31.823 -0.065 0.000 1.024 466 V HN 0.561 nan 8.190 nan 0.000 0.426 467 V N 2.780 122.691 119.914 -0.006 0.000 2.588 467 V HA 0.575 4.704 4.120 0.016 0.000 0.304 467 V C 0.170 176.275 176.094 0.017 0.000 1.042 467 V CA -0.602 61.705 62.300 0.010 0.000 0.877 467 V CB 2.505 34.346 31.823 0.030 0.000 0.996 467 V HN 1.016 nan 8.190 nan 0.000 0.425 468 T N 3.799 118.361 114.554 0.014 0.000 2.856 468 T HA 0.784 5.143 4.350 0.016 0.000 0.292 468 T C -0.617 174.096 174.700 0.022 0.000 0.980 468 T CA -0.494 61.615 62.100 0.015 0.000 1.091 468 T CB 0.785 69.659 68.868 0.009 0.000 0.936 468 T HN 0.389 nan 8.240 nan 0.000 0.503 469 L N 3.013 124.251 121.223 0.024 0.000 2.386 469 L HA 0.642 4.992 4.340 0.016 0.000 0.271 469 L C 0.481 177.364 176.870 0.022 0.000 0.993 469 L CA -1.082 53.775 54.840 0.028 0.000 0.819 469 L CB 2.441 44.521 42.059 0.036 0.000 1.294 469 L HN 0.923 nan 8.230 nan 0.000 0.414 470 T N -2.712 111.854 114.554 0.020 0.000 2.888 470 T HA 0.402 4.761 4.350 0.016 0.000 0.284 470 T C 0.031 174.741 174.700 0.016 0.000 1.017 470 T CA -0.517 61.593 62.100 0.016 0.000 1.022 470 T CB 1.679 70.555 68.868 0.014 0.000 1.013 470 T HN 0.686 nan 8.240 nan 0.000 0.465 471 D N 0.009 120.417 120.400 0.014 0.000 2.699 471 D HA -0.166 4.483 4.640 0.016 0.000 0.239 471 D C -0.043 176.266 176.300 0.015 0.000 1.136 471 D CA 1.614 55.621 54.000 0.013 0.000 0.668 471 D CB -1.099 39.708 40.800 0.012 0.000 1.060 471 D HN 0.893 nan 8.370 nan 0.000 0.429 472 T N -1.366 113.198 114.554 0.016 0.000 2.841 472 T HA 0.825 5.184 4.350 0.016 0.000 0.276 472 T C -0.046 174.661 174.700 0.012 0.000 1.003 472 T CA 0.372 62.482 62.100 0.018 0.000 0.995 472 T CB 1.454 70.337 68.868 0.025 0.000 1.260 472 T HN 0.291 nan 8.240 nan 0.000 0.581 473 T N -0.161 114.399 114.554 0.011 0.000 2.901 473 T HA 0.385 4.744 4.350 0.016 0.000 0.293 473 T C 1.102 175.803 174.700 0.002 0.000 1.084 473 T CA -0.639 61.461 62.100 -0.000 0.000 1.008 473 T CB 1.345 70.206 68.868 -0.011 0.000 1.170 473 T HN 0.624 nan 8.240 nan 0.000 0.509 474 N N 1.423 120.118 118.700 -0.009 0.000 2.120 474 N HA -0.263 4.487 4.740 0.016 0.000 0.188 474 N C 1.662 177.169 175.510 -0.005 0.000 1.024 474 N CA 2.103 55.152 53.050 -0.002 0.000 0.852 474 N CB -0.945 37.539 38.487 -0.006 0.000 1.003 474 N HN 0.916 nan 8.380 nan 0.000 0.424 475 Q N 0.635 120.408 119.800 -0.045 0.000 2.096 475 Q HA -0.071 4.278 4.340 0.016 0.000 0.204 475 Q C 1.791 177.817 176.000 0.043 0.000 0.982 475 Q CA 1.493 57.269 55.803 -0.046 0.000 0.850 475 Q CB -0.300 28.329 28.738 -0.181 0.000 0.901 475 Q HN 0.316 nan 8.270 nan 0.000 0.422 476 K N 0.472 120.892 120.400 0.034 0.000 2.057 476 K HA -0.126 4.203 4.320 0.016 0.000 0.207 476 K C 2.403 179.040 176.600 0.062 0.000 1.049 476 K CA 1.920 58.237 56.287 0.051 0.000 0.931 476 K CB -0.301 32.221 32.500 0.037 0.000 0.714 476 K HN 0.600 nan 8.250 nan 0.000 0.440 477 T N -0.459 114.128 114.554 0.055 0.000 2.737 477 T HA -0.141 4.219 4.350 0.016 0.000 0.265 477 T C 1.719 176.468 174.700 0.081 0.000 1.038 477 T CA 1.126 63.266 62.100 0.066 0.000 1.144 477 T CB -0.357 68.543 68.868 0.053 0.000 0.866 477 T HN 0.256 nan 8.240 nan 0.000 0.434 478 E N 1.461 121.708 120.200 0.078 0.000 2.049 478 E HA -0.095 4.264 4.350 0.016 0.000 0.198 478 E C 2.291 178.952 176.600 0.103 0.000 1.007 478 E CA 1.485 57.940 56.400 0.092 0.000 0.809 478 E CB -0.519 29.239 29.700 0.096 0.000 0.749 478 E HN 0.446 nan 8.360 nan 0.000 0.450 479 L N 0.590 121.877 121.223 0.106 0.000 2.046 479 L HA -0.239 4.110 4.340 0.016 0.000 0.208 479 L C 2.769 179.704 176.870 0.109 0.000 1.077 479 L CA 1.143 56.040 54.840 0.095 0.000 0.747 479 L CB -0.361 41.751 42.059 0.087 0.000 0.896 479 L HN 0.143 nan 8.230 nan 0.000 0.432 480 Q N 0.448 120.321 119.800 0.122 0.000 2.096 480 Q HA -0.196 4.153 4.340 0.016 0.000 0.204 480 Q C 2.175 178.286 176.000 0.185 0.000 0.982 480 Q CA 2.071 57.982 55.803 0.180 0.000 0.850 480 Q CB -0.292 28.535 28.738 0.148 0.000 0.901 480 Q HN 0.427 nan 8.270 nan 0.000 0.422 481 A N 0.361 123.268 122.820 0.144 0.000 1.892 481 A HA -0.202 4.128 4.320 0.016 0.000 0.218 481 A C 2.144 179.804 177.584 0.126 0.000 1.188 481 A CA 1.826 53.955 52.037 0.153 0.000 0.631 481 A CB -0.897 18.187 19.000 0.141 0.000 0.822 481 A HN 0.506 nan 8.150 nan 0.000 0.447 482 I N -2.037 118.589 120.570 0.092 0.000 2.286 482 I HA -0.246 3.933 4.170 0.016 0.000 0.248 482 I C 2.473 178.609 176.117 0.032 0.000 1.115 482 I CA 1.540 62.856 61.300 0.027 0.000 1.392 482 I CB -0.470 37.544 38.000 0.022 0.000 1.065 482 I HN 0.509 nan 8.210 nan 0.000 0.418 483 Y N 1.999 122.271 120.300 -0.047 0.000 2.097 483 Y HA -0.233 4.326 4.550 0.015 0.000 0.282 483 Y C 2.273 178.133 175.900 -0.067 0.000 1.152 483 Y CA 1.477 59.542 58.100 -0.057 0.000 1.136 483 Y CB -0.656 37.792 38.460 -0.020 0.000 0.975 483 Y HN 0.020 nan 8.280 nan 0.000 0.498 484 L N -0.292 120.848 121.223 -0.139 0.000 2.042 484 L HA -0.248 4.101 4.340 0.016 0.000 0.210 484 L C 2.807 179.526 176.870 -0.251 0.000 1.076 484 L CA 1.267 56.002 54.840 -0.175 0.000 0.749 484 L CB -1.217 40.913 42.059 0.119 0.000 0.893 484 L HN 0.296 nan 8.230 nan 0.000 0.432 485 A N 0.377 123.007 122.820 -0.317 0.000 1.892 485 A HA -0.223 4.106 4.320 0.016 0.000 0.218 485 A C 2.275 179.313 177.584 -0.910 0.000 1.188 485 A CA 1.810 53.349 52.037 -0.830 0.000 0.631 485 A CB -0.806 17.842 19.000 -0.587 0.000 0.822 485 A HN 0.371 nan 8.150 nan 0.000 0.447 486 L N -1.308 119.619 121.223 -0.492 0.000 2.027 486 L HA -0.227 4.123 4.340 0.016 0.000 0.206 486 L C 2.987 179.676 176.870 -0.302 0.000 1.074 486 L CA 1.625 56.251 54.840 -0.357 0.000 0.745 486 L CB -0.635 41.329 42.059 -0.159 0.000 0.898 486 L HN 0.499 nan 8.230 nan 0.000 0.433 487 Q N -0.055 119.556 119.800 -0.315 0.000 2.061 487 Q HA -0.226 4.124 4.340 0.016 0.000 0.204 487 Q C 1.362 177.259 176.000 -0.171 0.000 0.984 487 Q CA 1.688 57.334 55.803 -0.261 0.000 0.846 487 Q CB -0.027 28.467 28.738 -0.406 0.000 0.902 487 Q HN 0.525 nan 8.270 nan 0.000 0.421 488 D N 0.194 120.491 120.400 -0.171 0.000 2.349 488 D HA -0.007 4.643 4.640 0.016 0.000 0.224 488 D C 0.503 176.820 176.300 0.027 0.000 1.029 488 D CA 0.239 54.226 54.000 -0.021 0.000 0.879 488 D CB 0.146 41.028 40.800 0.136 0.000 0.906 488 D HN 0.135 nan 8.370 nan 0.000 0.528 489 S N -0.757 114.856 115.700 -0.144 0.000 2.713 489 S HA 0.661 5.140 4.470 0.016 0.000 0.283 489 S C 0.814 175.406 174.600 -0.014 0.000 1.161 489 S CA -0.777 57.395 58.200 -0.046 0.000 0.999 489 S CB 2.085 65.049 63.200 -0.393 0.000 1.039 489 S HN 0.063 nan 8.310 nan 0.000 0.548 490 G N -0.199 108.628 108.800 0.043 0.000 2.485 490 G HA2 0.374 4.343 3.960 0.016 0.000 0.260 490 G HA3 0.374 4.343 3.960 0.016 0.000 0.260 490 G C 0.293 175.195 174.900 0.004 0.000 1.459 490 G CA -0.665 44.452 45.100 0.028 0.000 1.060 490 G HN 0.536 nan 8.290 nan 0.000 0.546 491 L N -0.151 121.080 121.223 0.014 0.000 2.552 491 L HA 0.228 4.578 4.340 0.016 0.000 0.227 491 L C 1.007 177.885 176.870 0.013 0.000 1.146 491 L CA 0.845 55.691 54.840 0.011 0.000 0.858 491 L CB -0.691 41.379 42.059 0.019 0.000 0.969 491 L HN 0.444 nan 8.230 nan 0.000 0.451 492 E N -1.129 119.083 120.200 0.021 0.000 2.241 492 E HA 0.600 4.959 4.350 0.016 0.000 0.263 492 E C -1.358 175.265 176.600 0.038 0.000 0.882 492 E CA -0.344 56.073 56.400 0.029 0.000 0.769 492 E CB 2.629 32.350 29.700 0.035 0.000 1.185 492 E HN -0.226 nan 8.360 nan 0.000 0.415 493 V N 2.076 122.007 119.914 0.028 0.000 2.925 493 V HA 0.448 4.577 4.120 0.016 0.000 0.311 493 V C -0.629 175.507 176.094 0.069 0.000 1.104 493 V CA -1.170 61.151 62.300 0.035 0.000 0.954 493 V CB 2.340 34.096 31.823 -0.111 0.000 1.022 493 V HN 0.592 nan 8.190 nan 0.000 0.427 494 N N 2.821 121.590 118.700 0.116 0.000 2.372 494 N HA 0.709 5.458 4.740 0.016 0.000 0.285 494 N C -1.279 174.267 175.510 0.060 0.000 1.008 494 N CA -0.251 52.879 53.050 0.133 0.000 0.880 494 N CB 2.434 41.008 38.487 0.146 0.000 1.239 494 N HN 0.622 nan 8.380 nan 0.000 0.484 495 I N 1.419 121.969 120.570 -0.034 0.000 2.498 495 I HA 0.339 4.518 4.170 0.016 0.000 0.290 495 I C -0.244 175.787 176.117 -0.143 0.000 1.032 495 I CA -1.210 60.040 61.300 -0.084 0.000 1.073 495 I CB 2.326 40.250 38.000 -0.126 0.000 1.251 495 I HN 0.112 nan 8.210 nan 0.000 0.426 496 V N 3.588 123.392 119.914 -0.185 0.000 2.495 496 V HA 0.823 4.953 4.120 0.016 0.000 0.298 496 V C -0.707 175.328 176.094 -0.098 0.000 1.031 496 V CA 0.186 62.368 62.300 -0.196 0.000 0.871 496 V CB 1.845 33.465 31.823 -0.339 0.000 0.988 496 V HN 0.861 nan 8.190 nan 0.000 0.432 497 T N 2.520 117.032 114.554 -0.070 0.000 2.864 497 T HA 0.513 4.872 4.350 0.016 0.000 0.299 497 T C -0.151 174.478 174.700 -0.119 0.000 1.166 497 T CA 0.312 62.399 62.100 -0.022 0.000 1.007 497 T CB 1.964 70.866 68.868 0.057 0.000 1.219 497 T HN 1.019 nan 8.240 nan 0.000 0.506 498 D N 0.284 120.628 120.400 -0.094 0.000 2.398 498 D HA 0.230 4.879 4.640 0.016 0.000 0.210 498 D C 0.439 176.901 176.300 0.269 0.000 1.094 498 D CA -0.229 53.641 54.000 -0.217 0.000 0.839 498 D CB 0.370 41.038 40.800 -0.219 0.000 0.963 498 D HN 0.257 nan 8.370 nan 0.000 0.506 499 S N 1.447 117.327 115.700 0.299 0.000 2.498 499 S HA -0.039 4.441 4.470 0.016 0.000 0.314 499 S C 1.312 176.125 174.600 0.355 0.000 1.141 499 S CA -0.579 57.798 58.200 0.294 0.000 1.087 499 S CB 0.191 63.510 63.200 0.199 0.000 1.178 499 S HN 0.297 nan 8.310 nan 0.000 0.533 500 Q N 3.806 123.779 119.800 0.289 0.000 2.557 500 Q HA -0.135 4.215 4.340 0.016 0.000 0.217 500 Q C 0.650 176.591 176.000 -0.098 0.000 0.978 500 Q CA 0.801 56.480 55.803 -0.206 0.000 0.950 500 Q CB -0.392 28.133 28.738 -0.355 0.000 0.991 500 Q HN 0.896 nan 8.270 nan 0.000 0.533 501 Y N 0.956 121.193 120.300 -0.106 0.000 2.510 501 Y HA 0.328 4.888 4.550 0.017 0.000 0.273 501 Y C 2.093 177.922 175.900 -0.119 0.000 1.119 501 Y CA 0.360 58.388 58.100 -0.120 0.000 1.286 501 Y CB 0.175 38.591 38.460 -0.072 0.000 1.061 501 Y HN 0.206 nan 8.280 nan 0.000 0.542 502 A N -1.069 121.740 122.820 -0.019 0.000 2.169 502 A HA 0.071 4.400 4.320 0.016 0.000 0.210 502 A C 1.813 179.335 177.584 -0.102 0.000 1.168 502 A CA 0.435 52.430 52.037 -0.070 0.000 0.813 502 A CB -0.619 18.397 19.000 0.026 0.000 0.861 502 A HN 0.390 nan 8.150 nan 0.000 0.481 503 L N 0.259 121.388 121.223 -0.157 0.000 2.141 503 L HA 0.016 4.366 4.340 0.016 0.000 0.209 503 L C 2.217 178.937 176.870 -0.251 0.000 1.094 503 L CA 1.995 56.677 54.840 -0.264 0.000 0.763 503 L CB -0.726 40.979 42.059 -0.591 0.000 0.908 503 L HN 0.293 nan 8.230 nan 0.000 0.437 504 G N -0.460 108.180 108.800 -0.267 0.000 2.408 504 G HA2 -0.211 3.759 3.960 0.016 0.000 0.217 504 G HA3 -0.211 3.759 3.960 0.016 0.000 0.217 504 G C 1.602 176.383 174.900 -0.198 0.000 1.150 504 G CA 0.995 45.922 45.100 -0.287 0.000 0.776 504 G HN 0.469 nan 8.290 nan 0.000 0.542 505 I N 0.465 120.937 120.570 -0.163 0.000 2.439 505 I HA -0.060 4.120 4.170 0.016 0.000 0.251 505 I C 2.518 178.649 176.117 0.023 0.000 1.139 505 I CA 0.516 61.786 61.300 -0.049 0.000 1.438 505 I CB -0.115 37.854 38.000 -0.052 0.000 1.085 505 I HN 0.153 nan 8.210 nan 0.000 0.427 506 I N 0.265 120.817 120.570 -0.029 0.000 2.226 506 I HA -0.313 3.867 4.170 0.016 0.000 0.245 506 I C 2.670 178.797 176.117 0.017 0.000 1.100 506 I CA 1.480 62.778 61.300 -0.002 0.000 1.374 506 I CB -0.386 37.584 38.000 -0.051 0.000 1.057 506 I HN 0.321 nan 8.210 nan 0.000 0.413 507 Q N 0.723 120.494 119.800 -0.048 0.000 2.083 507 Q HA -0.136 4.214 4.340 0.016 0.000 0.198 507 Q C 2.173 178.216 176.000 0.073 0.000 0.969 507 Q CA 1.684 57.455 55.803 -0.054 0.000 0.838 507 Q CB 0.039 28.643 28.738 -0.224 0.000 0.900 507 Q HN 0.543 nan 8.270 nan 0.000 0.436 508 A N -0.321 122.572 122.820 0.121 0.000 2.115 508 A HA 0.034 4.363 4.320 0.016 0.000 0.211 508 A C 0.319 178.158 177.584 0.425 0.000 1.169 508 A CA 0.090 52.359 52.037 0.387 0.000 0.787 508 A CB 0.178 19.422 19.000 0.407 0.000 0.858 508 A HN 0.485 nan 8.150 nan 0.000 0.474 509 Q N -0.051 119.920 119.800 0.286 0.000 2.437 509 Q HA -0.131 4.219 4.340 0.016 0.000 0.354 509 Q C -2.222 173.929 176.000 0.252 0.000 1.402 509 Q CA 0.356 56.337 55.803 0.296 0.000 1.020 509 Q CB -1.521 27.357 28.738 0.235 0.000 1.220 509 Q HN 0.587 nan 8.270 nan 0.000 0.368 510 P HA -0.026 nan 4.420 nan 0.000 0.271 510 P C -0.183 177.238 177.300 0.200 0.000 1.218 510 P CA 0.325 63.566 63.100 0.235 0.000 0.780 510 P CB 0.741 32.579 31.700 0.229 0.000 0.901 511 D N 0.279 120.755 120.400 0.126 0.000 2.501 511 D HA 0.081 4.730 4.640 0.016 0.000 0.224 511 D C 0.092 176.362 176.300 -0.049 0.000 1.202 511 D CA -0.168 53.859 54.000 0.045 0.000 0.829 511 D CB 0.121 40.935 40.800 0.024 0.000 1.023 511 D HN 0.517 nan 8.370 nan 0.000 0.499 512 Q N -2.106 117.706 119.800 0.020 0.000 2.503 512 Q HA 0.558 4.907 4.340 0.016 0.000 0.268 512 Q C -1.621 174.408 176.000 0.048 0.000 0.982 512 Q CA -0.937 54.865 55.803 -0.002 0.000 0.907 512 Q CB 1.401 30.134 28.738 -0.009 0.000 1.467 512 Q HN -0.047 nan 8.270 nan 0.000 0.394 513 S N -0.458 115.260 115.700 0.031 0.000 2.671 513 S HA 0.259 4.739 4.470 0.016 0.000 0.277 513 S C 0.105 174.730 174.600 0.041 0.000 1.165 513 S CA 0.032 58.268 58.200 0.061 0.000 0.822 513 S CB 1.692 64.920 63.200 0.047 0.000 1.150 513 S HN 0.811 nan 8.310 nan 0.000 0.479 514 E N 0.484 120.721 120.200 0.062 0.000 2.112 514 E HA 0.028 4.387 4.350 0.016 0.000 0.190 514 E C 0.701 177.319 176.600 0.030 0.000 0.979 514 E CA 0.735 57.164 56.400 0.049 0.000 0.814 514 E CB -0.208 29.535 29.700 0.073 0.000 0.762 514 E HN 0.390 nan 8.360 nan 0.000 0.460 515 S N 0.409 116.126 115.700 0.029 0.000 2.537 515 S HA 0.095 4.575 4.470 0.016 0.000 0.275 515 S C 0.737 175.324 174.600 -0.021 0.000 1.272 515 S CA -0.437 57.770 58.200 0.011 0.000 1.050 515 S CB 1.919 65.133 63.200 0.024 0.000 0.961 515 S HN 0.224 nan 8.310 nan 0.000 0.496 516 E N 3.067 123.247 120.200 -0.032 0.000 2.110 516 E HA -0.084 4.276 4.350 0.016 0.000 0.193 516 E C 1.655 178.192 176.600 -0.105 0.000 0.988 516 E CA 1.266 57.629 56.400 -0.061 0.000 0.804 516 E CB -0.288 29.381 29.700 -0.052 0.000 0.745 516 E HN 0.811 nan 8.360 nan 0.000 0.458 517 L N -0.306 120.859 121.223 -0.097 0.000 1.970 517 L HA -0.225 4.124 4.340 0.016 0.000 0.212 517 L C 2.240 179.006 176.870 -0.172 0.000 1.071 517 L CA 1.537 56.286 54.840 -0.151 0.000 0.751 517 L CB -0.361 41.653 42.059 -0.075 0.000 0.889 517 L HN 0.146 nan 8.230 nan 0.000 0.432 518 V N 0.269 120.125 119.914 -0.097 0.000 2.392 518 V HA -0.320 3.809 4.120 0.016 0.000 0.249 518 V C 2.252 178.285 176.094 -0.100 0.000 1.059 518 V CA 1.977 64.225 62.300 -0.087 0.000 1.051 518 V CB -0.969 30.820 31.823 -0.057 0.000 0.658 518 V HN 0.524 nan 8.190 nan 0.000 0.455 519 N N 0.417 119.057 118.700 -0.100 0.000 2.069 519 N HA -0.215 4.534 4.740 0.016 0.000 0.191 519 N C 1.945 177.367 175.510 -0.146 0.000 1.031 519 N CA 1.765 54.752 53.050 -0.105 0.000 0.852 519 N CB -0.453 37.976 38.487 -0.096 0.000 1.018 519 N HN 0.645 nan 8.380 nan 0.000 0.423 520 Q N 0.488 120.154 119.800 -0.222 0.000 2.077 520 Q HA -0.085 4.264 4.340 0.016 0.000 0.206 520 Q C 2.210 178.055 176.000 -0.257 0.000 0.989 520 Q CA 1.163 56.775 55.803 -0.318 0.000 0.853 520 Q CB -0.264 28.064 28.738 -0.684 0.000 0.907 520 Q HN 0.421 nan 8.270 nan 0.000 0.418 521 I N 0.593 121.008 120.570 -0.258 0.000 2.208 521 I HA -0.298 3.881 4.170 0.016 0.000 0.245 521 I C 2.261 178.315 176.117 -0.105 0.000 1.097 521 I CA 1.206 62.437 61.300 -0.115 0.000 1.363 521 I CB -0.362 37.579 38.000 -0.098 0.000 1.051 521 I HN 0.225 nan 8.210 nan 0.000 0.413 522 I N 0.384 120.896 120.570 -0.097 0.000 2.226 522 I HA -0.271 3.909 4.170 0.016 0.000 0.245 522 I C 2.518 178.599 176.117 -0.059 0.000 1.100 522 I CA 1.300 62.565 61.300 -0.058 0.000 1.374 522 I CB -0.335 37.665 38.000 0.001 0.000 1.057 522 I HN 0.178 nan 8.210 nan 0.000 0.413 523 E N 0.511 120.670 120.200 -0.069 0.000 2.110 523 E HA -0.217 4.142 4.350 0.016 0.000 0.193 523 E C 2.237 178.831 176.600 -0.010 0.000 0.988 523 E CA 1.165 57.539 56.400 -0.043 0.000 0.804 523 E CB -0.038 29.634 29.700 -0.046 0.000 0.745 523 E HN 0.363 nan 8.360 nan 0.000 0.458 524 Q N -0.225 119.570 119.800 -0.008 0.000 2.046 524 Q HA -0.080 4.269 4.340 0.016 0.000 0.200 524 Q C 2.494 178.457 176.000 -0.062 0.000 0.975 524 Q CA 0.905 56.709 55.803 0.002 0.000 0.836 524 Q CB -0.417 28.355 28.738 0.057 0.000 0.896 524 Q HN 0.350 nan 8.270 nan 0.000 0.428 525 L N 0.425 121.558 121.223 -0.150 0.000 1.990 525 L HA -0.236 4.113 4.340 0.016 0.000 0.213 525 L C 2.491 179.276 176.870 -0.142 0.000 1.072 525 L CA 1.205 55.872 54.840 -0.289 0.000 0.755 525 L CB -0.648 40.981 42.059 -0.717 0.000 0.889 525 L HN 0.178 nan 8.230 nan 0.000 0.432 526 I N -0.298 120.264 120.570 -0.013 0.000 2.315 526 I HA -0.328 3.852 4.170 0.016 0.000 0.251 526 I C 2.415 178.604 176.117 0.120 0.000 1.125 526 I CA 1.471 62.877 61.300 0.176 0.000 1.392 526 I CB -0.310 37.831 38.000 0.234 0.000 1.065 526 I HN 0.248 nan 8.210 nan 0.000 0.424 527 K N 0.402 120.836 120.400 0.057 0.000 2.217 527 K HA -0.028 4.302 4.320 0.016 0.000 0.202 527 K C 0.672 177.291 176.600 0.033 0.000 1.051 527 K CA 0.559 56.874 56.287 0.047 0.000 0.952 527 K CB 0.119 32.637 32.500 0.030 0.000 0.736 527 K HN 0.152 nan 8.250 nan 0.000 0.453 528 K N 0.959 121.367 120.400 0.013 0.000 2.120 528 K HA 0.054 4.384 4.320 0.016 0.000 0.245 528 K C 0.749 177.371 176.600 0.036 0.000 1.024 528 K CA 0.261 56.553 56.287 0.008 0.000 0.906 528 K CB 0.659 33.145 32.500 -0.023 0.000 1.051 528 K HN 0.069 nan 8.250 nan 0.000 0.491 529 E N 0.678 120.898 120.200 0.034 0.000 2.276 529 E HA 0.023 4.382 4.350 0.016 0.000 0.193 529 E C -0.351 176.280 176.600 0.052 0.000 0.983 529 E CA 0.684 57.111 56.400 0.045 0.000 0.861 529 E CB 0.488 30.210 29.700 0.036 0.000 0.817 529 E HN 0.296 nan 8.360 nan 0.000 0.485 530 K N 0.513 120.940 120.400 0.044 0.000 2.557 530 K HA 0.401 4.731 4.320 0.016 0.000 0.257 530 K C -1.671 174.956 176.600 0.045 0.000 0.933 530 K CA -0.386 55.934 56.287 0.055 0.000 0.820 530 K CB 3.059 35.589 32.500 0.050 0.000 1.330 530 K HN -0.211 nan 8.250 nan 0.000 0.432 531 V N 2.752 122.704 119.914 0.064 0.000 2.733 531 V HA 0.341 4.471 4.120 0.016 0.000 0.306 531 V C -1.680 174.491 176.094 0.129 0.000 1.084 531 V CA -0.892 61.434 62.300 0.043 0.000 0.905 531 V CB 1.712 33.510 31.823 -0.042 0.000 1.010 531 V HN 0.725 nan 8.190 nan 0.000 0.424 532 Y N 5.404 125.694 120.300 -0.017 0.000 2.338 532 Y HA 0.739 5.298 4.550 0.015 0.000 0.328 532 Y C -1.080 174.812 175.900 -0.014 0.000 0.965 532 Y CA -1.166 56.932 58.100 -0.003 0.000 1.208 532 Y CB 1.638 40.098 38.460 0.001 0.000 1.132 532 Y HN 0.582 nan 8.280 nan 0.000 0.469 533 L N 5.957 126.882 121.223 -0.497 0.000 2.272 533 L HA 0.798 5.148 4.340 0.016 0.000 0.289 533 L C -0.603 175.893 176.870 -0.624 0.000 1.032 533 L CA -0.288 54.304 54.840 -0.414 0.000 0.810 533 L CB 0.993 42.932 42.059 -0.199 0.000 1.205 533 L HN 0.777 nan 8.230 nan 0.000 0.422 534 A N 4.474 127.033 122.820 -0.436 0.000 2.343 534 A HA 0.561 4.890 4.320 0.016 0.000 0.316 534 A C -1.716 175.838 177.584 -0.050 0.000 1.104 534 A CA -0.527 51.344 52.037 -0.277 0.000 0.768 534 A CB 0.568 19.443 19.000 -0.208 0.000 1.213 534 A HN 0.738 nan 8.150 nan 0.000 0.456 535 W N 3.374 124.595 121.300 -0.132 0.000 2.496 535 W HA 0.599 5.269 4.660 0.016 0.000 0.327 535 W C -0.779 175.713 176.519 -0.045 0.000 1.086 535 W CA -0.378 56.918 57.345 -0.081 0.000 1.222 535 W CB 1.734 31.148 29.460 -0.076 0.000 1.304 535 W HN 0.859 nan 8.180 nan 0.000 0.547 536 V N 3.912 123.139 119.914 -1.145 0.000 2.760 536 V HA 0.634 4.764 4.120 0.016 0.000 0.309 536 V C -2.478 172.634 176.094 -1.636 0.000 1.077 536 V CA -2.909 58.761 62.300 -1.050 0.000 0.910 536 V CB 1.584 33.139 31.823 -0.447 0.000 1.008 536 V HN 0.560 nan 8.190 nan 0.000 0.424 537 P HA 0.164 nan 4.420 nan 0.000 0.261 537 P C 0.216 177.254 177.300 -0.436 0.000 1.183 537 P CA 0.707 63.344 63.100 -0.771 0.000 0.761 537 P CB 0.738 32.274 31.700 -0.274 0.000 0.785 538 A N 4.532 127.158 122.820 -0.323 0.000 2.406 538 A HA 0.314 4.643 4.320 0.016 0.000 0.243 538 A C 0.214 177.628 177.584 -0.282 0.000 1.082 538 A CA 0.461 52.298 52.037 -0.334 0.000 0.786 538 A CB -0.619 18.110 19.000 -0.450 0.000 1.029 538 A HN 0.786 nan 8.150 nan 0.000 0.495 539 H N 0.000 119.052 119.070 -0.030 0.000 2.539 539 H HA 0.000 4.566 4.556 0.016 0.000 0.296 539 H CA 0.000 56.036 56.048 -0.019 0.000 1.023 539 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 539 H HN 0.000 nan 8.280 nan 0.000 0.496